Statistics Calculated for Selected Chemical Shifts from Atoms in the
    20 Common Amino Acids

------------------------------------------------------------------------
BMRB Entries not included in the calculations for this table contained
chemical shifts outside eight standard deviations from the mean
calculated for the full BMRB database or a chemical shift for at least
one carbon bound proton that was greater than 10ppm or was less than
-2.5ppm. These criteria were used to eliminate from the calculations
chemical shifts from paramagnetic proteins, from proteins with aromatic
prosthetic groups, and from entries where unusual chemical shift
referencing was used. Of the 559392 possible chemical shifts in the BMRB
database, 428014 were included in calculating this table.

In the table, the highlighted residue codes provide a link to a gif
image of the amino acid with its atom nomenclature.
------------------------------------------------------------------------

Jump to amino acid: Ala  Arg  Asn  Asp  Cys  Gln  Glu  Gly  His  Ile   


                    Leu  Lys  Met  Phe  Pro  Ser  Thr  Trp  Tyr  Val 


Last updated: 02-12-2001
http://www.bmrb.wisc.edu/ref_info/statsel.htm

------------------------------------------------------------------------

Amino   Atom    Atom     Number     Minimum     Maximum    Average    Standard
Acid    Name    Type    of Shifts    Shift       Shift      Shift     Deviation

------------------------------------------------------------------------

ALA     HN       H        4338        3.97       11.58       8.20       0.60
!ALA     HA       H        3997        1.92        6.16       4.26       0.42
!ALA     HB       H        3691       -0.62        2.63       1.38       0.25
ALA     C        C        1446      168.80      183.70     177.80       2.18
ALA     CA       C        2502       43.00       63.50      53.16       2.06
ALA     CB       C        2172        0.00       26.30      18.90       1.85
ALA     N        N        2985       99.44      137.20     123.23       3.70

ARG     HN       H        2864        5.02       11.38       8.24       0.60
!ARG     HA       H        2609        2.12        5.94       4.27       0.44
!ARG     HB2      H        2287       -0.38        3.29       1.79       0.28
!ARG     HB3      H        2166        0.00        3.29       1.78       0.28
!ARG     HG2      H        1932       -0.64        3.12       1.58       0.27
!ARG     HG3      H        1815       -0.23        3.12       1.58       0.27
!ARG     HD2      H        1893        1.43        4.28       3.13       0.23
!ARG     HD3      H        1764        1.22        4.28       3.13       0.22
!ARG     HE       H        1090        3.25       11.82       7.32       0.52
!ARG     HH11     H        130         5.82        8.76       6.74       0.31
!ARG     HH12     H        116         5.82        8.76       6.75       0.32
!ARG     HH21     H        119         4.59        7.62       6.72       0.32
!ARG     HH22     H        112         4.59        7.62       6.72       0.33
ARG     C        C        915       168.67      181.50     176.49       2.16
ARG     CA       C        1589       46.10       65.13      56.95       2.41
ARG     CB       C        1324       24.50       38.27      30.66       1.77
!ARG     CG       C        831        18.22       49.39      27.31       1.65
!ARG     CD       C        874        29.71       45.60      43.10       1.10
!ARG     CZ       C        44        157.52      160.60     159.01       0.87
ARG     N        N        1815      103.60      137.60     120.61       3.90
!ARG     NE       N        342         7.28      128.90      89.80      12.83
!ARG     NH1      N        13         70.10      112.50      74.78      11.38
!ARG     NH2      N        13         70.10      111.90      75.84      11.44

ASP     HN       H        3351        6.12       11.54       8.33       0.57
!ASP     HA       H        3070        2.59        6.33       4.61       0.31
!ASP     HB2      H        2715        1.25        6.60       2.74       0.29
!ASP     HB3      H        2624        0.65        4.58       2.70       0.29
ASP     C        C        1276      166.80      181.65     176.41       1.77
ASP     CA       C        1991       39.80       60.37      54.52       2.10
ASP     CB       C        1702       29.51       48.30      40.70       1.67
!ASP     CG       C        61        173.49      181.31     178.41       1.84
ASP     N        N        2405      105.50      136.80     120.73       4.20

ASN     HN       H        2669        3.61       12.40       8.37       0.65
!ASN     HA       H        2427        2.92        6.32       4.70       0.39
!ASN     HB2      H        2188        0.10        4.47       2.80       0.34
!ASN     HB3      H        2133        0.26        4.47       2.78       0.34
!ASN     HD21     H        1502        3.33        9.30       7.27       0.52
!ASN     HD22     H        1497        3.14       10.33       7.20       0.52
ASN     C        C        845       168.60      180.20     175.16       1.76
ASN     CA       C        1453       43.30       62.30      53.43       1.94
ASN     CB       C        1230       29.20       45.81      38.66       1.78
!ASN     CG       C        131       173.50      179.43     176.61       1.33
ASN     N        N        1719      105.00      132.70     119.13       4.42
!ASN     ND2      N        804       104.00      124.77     112.83       2.60

CYS     HN       H        2001        5.05       10.74       8.42       0.66
!CYS     HA       H        1955        1.70        6.19       4.73       0.57
!CYS     HB2      H        1847        0.29        4.65       2.95       0.43
!CYS     HB3      H        1832       -0.28        4.65       2.98       0.45
!CYS     HG       H        3           1.38        2.22       1.66       0.48
CYS     C        C        322       168.50      180.71     174.78       1.99
CYS     CA       C        519        49.74       66.25      57.43       3.41
CYS     CB       C        421        22.30       57.00      34.15       6.77
CYS     N        N        676       106.60      135.89     119.95       4.79

GLU     HN       H        4117        4.98       11.72       8.34       0.61
!GLU     HA       H        3742        1.77        6.29       4.26       0.43
!GLU     HB2      H        3211        0.12        3.21       2.04       0.22
!GLU     HB3      H        3075        0.06        3.13       2.04       0.23
!GLU     HG2      H        2746        0.85        3.68       2.31       0.21
!GLU     HG3      H        2603        1.06        3.68       2.31       0.21
GLU     C        C        1559      167.90      181.70     176.93       2.11
GLU     CA       C        2532       46.80       66.60      57.42       2.19
GLU     CB       C        2131       21.70       44.18      30.07       1.84
!GLU     CG       C        1498       25.10       51.92      36.01       1.51
!GLU     CD       C        61        177.76      184.74     181.94       1.85
GLU     N        N        2994      109.80      137.30     120.68       3.68

GLN     HN       H        2388        5.93       11.94       8.22       0.62
!GLN     HA       H        2162        2.39        6.18       4.28       0.44
!GLN     HB2      H        1845       -0.22        4.00       2.05       0.28
!GLN     HB3      H        1777       -0.22        4.04       2.04       0.29
!GLN     HG2      H        1634        0.06        3.66       2.32       0.29
!GLN     HG3      H        1537        0.26        3.66       2.32       0.29
!GLN     HE21     H        1224        5.21        9.14       7.17       0.46
!GLN     HE22     H        1220        4.30        9.02       7.07       0.49
GLN     C        C        807       170.37      182.22     176.39       1.96
GLN     CA       C        1401       47.70       61.42      56.62       2.19
GLN     CB       C        1177       21.70       41.54      29.10       1.97
!GLN     CG       C        815        26.10       39.44      33.72       1.10
!GLN     CD       C        97        172.80      181.25     179.68       1.17
GLN     N        N        1656      105.10      136.00     119.92       4.01
!GLN     NE2      N        765        92.49      122.30     111.81       2.20

GLY     HN       H        4437        3.15       12.22       8.34       0.74
!GLY     HA2      H        3986        0.34        6.17       3.95       0.40
!GLY     HA3      H        3875        1.27        6.01       3.93       0.40
GLY     C        C        1385      165.80      182.40     174.04       1.94
GLY     CA       C        2464       35.50       56.69      45.33       1.42
GLY     N        N        2903       88.30      135.66     109.91       4.29

HIS     HN       H        1179        4.60       10.80       8.25       0.74
!HIS     HA       H        1092        1.95        8.90       4.62       0.51
!HIS     HB2      H        977         0.37        8.70       3.12       0.43
!HIS     HB3      H        958         0.70        8.70       3.11       0.45
!HIS     HD1      H        86          6.29       17.20      10.14       3.50
!HIS     HD2      H        925         3.46        8.82       7.08       0.50
!HIS     HE1      H        913         3.21        9.60       8.08       0.57
!HIS     HE2      H        48          6.87       16.53      10.43       3.11
HIS     C        C        331       167.60      179.90     175.19       2.14
HIS     CA       C        665        45.80       65.40      56.37       2.40
HIS     CB       C        567        23.70       40.86      29.95       2.15
!HIS     CG       C        39        122.67      136.80     130.59       3.41
!HIS     CD2      C        180       112.80      138.85     119.84       3.30
!HIS     CE1      C        133       115.52      140.50     136.05       3.58
HIS     N        N        758       105.00      133.70     119.44       4.52
!HIS     ND1      N        30        106.60      248.00     190.74      22.84
!HIS     NE2      N        30        161.70      231.50     179.81      13.86

ILE     HN       H        2829        3.75       10.91       8.26       0.71
!ILE     HA       H        2630        1.03        6.30       4.20       0.56
!ILE     HB       H        2402       -0.57        2.79       1.80       0.31
!ILE     HG12     H        2014       -2.02        2.57       1.30       0.40
!ILE     HG13     H        1944       -2.04        2.88       1.24       0.40
!ILE     HG2      H        2210       -2.07        1.77       0.80       0.29
!ILE     HD1      H        2124       -1.06        1.94       0.70       0.30
ILE     C        C        1025      167.50      182.70     175.82       1.95
ILE     CA       C        1688       51.50       69.14      61.59       2.78
ILE     CB       C        1455       20.94       44.58      38.58       2.09
!ILE     CG1      C        990         9.80       58.63      27.65       2.32
!ILE     CG2      C        1116        7.30       24.40      17.36       1.60
!ILE     CD1      C        1036        3.20       27.00      13.41       1.91
ILE     N        N        1998       99.00      135.00     121.60       4.72

LEU     HN       H        4775        5.38       11.75       8.22       0.65
!LEU     HA       H        4361        2.31        6.15       4.32       0.47
!LEU     HB2      H        3763       -1.31        3.02       1.63       0.34
!LEU     HB3      H        3605       -1.21        3.11       1.57       0.36
!LEU     HG       H        3330       -1.06        3.90       1.54       0.33
!LEU     HD1      H        3608       -1.23        2.36       0.77       0.27
!LEU     HD2      H        3547       -1.45        2.78       0.76       0.28
LEU     C        C        1692      168.90      189.78     176.97       2.09
LEU     CA       C        2796       44.60       65.10      55.65       2.21
LEU     CB       C        2373       32.60       53.70      42.37       1.86
!LEU     CG       C        1566       20.53       37.80      26.77       1.25
!LEU     CD1      C        1812       11.70       29.60      24.73       1.71
!LEU     CD2      C        1744       12.50       28.60      24.10       1.78
LEU     N        N        3351      109.76      136.00     121.98       4.07

LYS     HN       H        4577        5.36       11.53       8.22       0.64
!LYS     HA       H        4120        0.68        7.96       4.28       0.45
!LYS     HB2      H        3560       -0.15        3.94       1.79       0.25
!LYS     HB3      H        3362       -0.37        3.94       1.78       0.26
!LYS     HG2      H        2844       -0.69        3.01       1.38       0.27
!LYS     HG3      H        2646       -0.77        2.99       1.37       0.29
!LYS     HD2      H        2437        0.32        3.61       1.61       0.25
!LYS     HD3      H        2254        0.28        3.61       1.61       0.25
!LYS     HE2      H        2395        1.25        4.32       2.93       0.20
!LYS     HE3      H        2190        1.49        4.32       2.93       0.20
!LYS     HZ       H        332         2.85        9.90       7.52       0.36
LYS     C        C        1537      170.15      181.50     176.46       2.05
LYS     CA       C        2556       46.10       62.71      56.84       2.25
LYS     CB       C        2161       22.90       46.60      32.83       1.88
!LYS     CG       C        1312       17.30       31.28      24.91       1.31
!LYS     CD       C        1213       21.30       42.60      28.78       1.39
!LYS     CE       C        1197       34.20       56.00      41.78       0.98
LYS     N        N        3085      105.45      136.10     121.16       4.11
!LYS     NZ       N        5          33.00      131.04      71.86      52.41

MET     HN       H        1127        5.80       10.36       8.26       0.60
!MET     HA       H        1088        2.80        6.22       4.39       0.46
!MET     HB2      H        894        -0.99        4.07       2.03       0.38
!MET     HB3      H        855        -0.97        3.15       2.01       0.36
!MET     HG2      H        763        -0.36        3.80       2.44       0.36
!MET     HG3      H        736         0.18        3.80       2.41       0.40
!MET     HE       H        573        -0.19        3.30       1.86       0.47
MET     C        C        428       169.13      181.20     176.30       2.13
MET     CA       C        746        47.70       62.24      56.16       2.34
MET     CB       C        629        24.86       40.75      32.90       2.23
!MET     CG       C        397        20.83       37.31      32.07       1.45
!MET     CE       C        307         9.50       48.46      17.21       3.42
MET     N        N        845       107.82      131.60     120.10       3.88

PHE     HN       H        2127        5.72       11.46       8.42       0.74
!PHE     HA       H        1969        2.72        6.56       4.62       0.58
!PHE     HB2      H        1772        0.43        4.32       2.99       0.37
!PHE     HB3      H        1726        0.59        3.99       2.97       0.38
!PHE     HD1      H        1774        2.02        7.94       6.91       0.82
!PHE     HD2      H        1575        2.02        8.08       6.89       0.86
!PHE     HE1      H        1663        2.95        8.80       6.95       0.82
!PHE     HE2      H        1504        2.95        8.80       6.94       0.86
!PHE     HZ       H        1322        3.04        9.50       6.92       0.80
PHE     C        C        790       169.00      181.00     175.49       2.13
PHE     CA       C        1260       48.30       67.10      58.25       2.73
PHE     CB       C        1063       32.00       50.40      39.95       2.04
!PHE     CG       C        21        136.20      140.40     138.35       1.12
!PHE     CD1      C        407       118.50      134.00     131.38       1.38
!PHE     CD2      C        265       119.10      137.20     131.33       1.48
!PHE     CE1      C        345       117.50      133.30     130.48       1.29
!PHE     CE2      C        228       126.40      133.30     130.60       0.97
!PHE     CZ       C        273       118.70      138.60     129.11       1.68
PHE     N        N        1503      104.78      134.60     120.69       4.18

!PRO     HA       H        2114        1.63        6.05       4.41       0.36
!PRO     HB2      H        1870       -0.78        3.98       2.05       0.39
!PRO     HB3      H        1813       -0.15        3.98       2.05       0.39
!PRO     HG2      H        1643       -0.93        4.92       1.93       0.36
!PRO     HG3      H        1540       -0.90        4.92       1.92       0.37
!PRO     HD2      H        1738        1.01        4.62       3.64       0.36
!PRO     HD3      H        1688        0.99        5.16       3.63       0.40
PRO     C        C        708       170.95      182.30     176.70       1.69
PRO     CA       C        1297       50.12       68.10      63.30       1.64
PRO     CB       C        1083       26.32       56.76      31.81       1.54
!PRO     CG       C        681        19.31       33.39      27.14       1.18
!PRO     CD       C        742        40.44       56.00      50.28       1.04
PRO     N        N        38        106.00      144.29     127.40      10.05

SER     HN       H        3661        2.96       11.68       8.29       0.62
!SER     HA       H        3342        1.43        6.37       4.51       0.43
!SER     HB2      H        2922        1.48        4.99       3.88       0.29
!SER     HB3      H        2775        1.51        4.96       3.87       0.31
!SER     HG       H        53          1.10        8.97       5.33       1.16
SER     C        C        1229      166.90      181.40     174.53       1.73
SER     CA       C        2080       48.90       66.91      58.57       2.12
SER     CB       C        1718       55.50       70.80      63.80       1.57
SER     N        N        2375      102.60      133.10     116.30       3.95

THR     HN       H        3358        5.93       11.01       8.27       0.62
!THR     HA       H        3050        0.87        6.35       4.48       0.50
!THR     HB       H        2704        0.92        5.90       4.17       0.37
!THR     HG1      H        140         0.32        8.21       4.40       1.92
!THR     HG2      H        2651       -0.83        4.35       1.16       0.28
THR     C        C        1084      165.50      181.39     174.60       1.80
THR     CA       C        1891       52.00       69.18      62.15       2.72
THR     CB       C        1570       58.60       78.30      69.64       1.70
!THR     CG2      C        1083       13.20       38.90      21.44       1.39
THR     N        N        2276       97.70      132.80     115.70       5.05

TRP     HN       H        730         5.73       10.76       8.35       0.84
!TRP     HA       H        652         2.28        6.75       4.74       0.55
!TRP     HB2      H        594         0.42        4.54       3.22       0.36
!TRP     HB3      H        575         1.02        4.49       3.18       0.36
!TRP     HD1      H        617         5.81        8.93       7.16       0.34
!TRP     HE1      H        596         6.79       11.90      10.13       0.53
!TRP     HE3      H        610         1.85        8.98       7.17       1.03
!TRP     HZ2      H        633         2.63        8.60       7.14       0.89
!TRP     HZ3      H        605         0.76        8.20       6.68       1.02
!TRP     HH2      H        610         2.84       10.17       6.82       0.94
TRP     C        C        203       170.70      180.82     176.10       1.89
TRP     CA       C        358        47.70       65.12      57.71       2.65
TRP     CB       C        307        24.10       43.02      30.16       2.19
!TRP     CG       C        82        107.50      114.60     110.37       1.55
!TRP     CD1      C        147       119.50      129.80     126.16       1.76
!TRP     CD2      C        68        120.20      130.10     127.40       1.33
!TRP     CE2      C        52        118.37      139.20     137.38       2.86
!TRP     CE3      C        113       116.50      127.30     120.38       1.50
!TRP     CZ2      C        118       111.18      118.90     114.19       1.09
!TRP     CZ3      C        111       116.46      129.70     121.57       1.76
!TRP     CH2      C        115       119.60      128.73     123.75       1.34
TRP     N        N        446       101.75      134.59     121.87       4.58
!TRP     NE1      N        247       106.75      136.30     129.48       2.56

TYR     HN       H        2003        5.64       11.92       8.37       0.75
!TYR     HA       H        1883        1.20        6.65       4.63       0.56
!TYR     HB2      H        1722        0.31        4.70       2.91       0.37
!TYR     HB3      H        1676        0.34        4.70       2.91       0.37
!TYR     HD1      H        1861        2.77        8.00       6.87       0.65
!TYR     HD2      H        1681        2.77        8.50       6.86       0.68
!TYR     HE1      H        1843        2.61        7.86       6.64       0.58
!TYR     HE2      H        1669        2.61        8.50       6.63       0.61
!TYR     HH       H        40          5.96       13.03       9.25       1.34
TYR     C        C        562       169.20      180.34     175.39       1.89
TYR     CA       C        1046       45.20       65.80      58.02       2.64
TYR     CB       C        866        29.20       46.06      39.16       2.23
!TYR     CG       C        52        125.70      131.10     129.29       1.21
!TYR     CD1      C        397       122.10      136.70     132.54       1.35
!TYR     CD2      C        218       118.15      136.70     132.26       1.99
!TYR     CE1      C        401       110.70      133.31     117.81       2.09
!TYR     CE2      C        222       115.00      133.31     117.91       2.60
!TYR     CZ       C        50        153.54      162.70     156.37       2.50
TYR     N        N        1216      104.60      134.53     120.79       4.69

VAL     HN       H        3757        3.98       11.03       8.29       0.71
!VAL     HA       H        3421        1.73        6.13       4.16       0.57
!VAL     HB       H        3094       -0.56        3.42       1.99       0.33
!VAL     HG1      H        2981       -1.09        2.31       0.84       0.27
!VAL     HG2      H        2884       -2.32        3.32       0.83       0.29
VAL     C        C        1249      168.50      181.44     175.69       2.03
VAL     CA       C        2180       51.10       69.74      62.48       3.04
VAL     CB       C        1820       22.04       40.75      32.66       1.91
!VAL     CG1      C        1362       11.60       26.90      21.38       1.53
!VAL     CG2      C        1281       11.30       28.74      21.31       1.76
VAL     N        N        2637       96.29      136.80     121.02       4.96
------------------------------------------------------------------------