# # ******************* # * SHIFT STATS * # ******************* # # # Version: 1.0, Nov/93 # Date: Tue Feb 7 15:34:41 1995 # # changes made by hand: # MET HE# changed from 1.74 to 1.57 because there were only # 5 data points used to calculate the 1.74, so i used # the ALL field instead. # # TRP # PHE for all of these, took the values of the rings # TYR from the 400 peptide paper, and made up my own # HIS standard deviation. # # # | COIL | BETA | HELIX | ALL | #----------|---------------|---------------|---------------|---------------| ALA:HN | 8.11 0.71 | 8.25 0.79 | 8.08 0.52 | 8.12 0.64 | ALA:HA | 4.19 0.34 | 4.67 0.49 | 4.05 0.25 | 4.20 0.40 | ALA:HB# | 1.33 0.28 | 1.28 0.26 | 1.40 0.26 | 1.36 0.27 | CYS:HN | 8.18 0.70 | 8.62 0.61 | 7.90 0.66 | 8.35 0.71 | CYS:HA | 4.52 0.36 | 5.10 0.42 | 4.15 0.73 | 4.74 0.63 | CYS:HB1 | 3.17 0.43 | 3.23 0.31 | 3.01 0.62 | 3.16 0.44 | CYS:HB2 | 2.80 0.44 | 2.82 0.35 | 2.58 0.69 | 2.76 0.47 | ASP:HN | 8.39 0.63 | 8.56 0.54 | 8.15 0.51 | 8.33 0.59 | ASP:HA | 4.63 0.21 | 5.07 0.36 | 4.44 0.18 | 4.62 0.30 | ASP:HB1 | 2.90 0.21 | 2.89 0.28 | 2.83 0.29 | 2.88 0.25 | ASP:HB2 | 2.65 0.22 | 2.53 0.26 | 2.63 0.29 | 2.62 0.25 | GLU:HN | 8.38 0.64 | 8.49 0.64 | 8.20 0.67 | 8.30 0.67 | GLU:HA | 4.24 0.27 | 4.85 0.42 | 4.00 0.27 | 4.22 0.44 | GLU:HB1 | 2.08 0.21 | 2.03 0.17 | 2.15 0.22 | 2.11 0.21 | GLU:HB2 | 1.97 0.20 | 1.93 0.18 | 2.03 0.25 | 2.00 0.23 | GLU:HG1 | 2.35 0.17 | 2.26 0.27 | 2.39 0.24 | 2.35 0.24 | GLU:HG2 | 2.30 0.16 | 2.19 0.26 | 2.29 0.32 | 2.28 0.28 | PHE:HN | 7.93 0.92 | 8.78 0.66 | 8.19 0.60 | 8.36 0.79 | PHE:HA | 4.42 0.51 | 5.08 0.40 | 4.16 0.39 | 4.58 0.59 | PHE:HB1 | 3.09 0.35 | 3.01 0.33 | 3.22 0.24 | 3.10 0.32 | PHE:HB2 | 2.79 0.51 | 2.71 0.32 | 2.94 0.40 | 2.81 0.41 | PHE:HD# | 7.28 0.40 | 7.28 0.40 | 7.28 0.40 | 7.28 0.40 | PHE:HE# | 7.38 0.40 | 7.38 0.40 | 7.38 0.40 | 7.38 0.40 | PHE:HZ | 7.32 0.40 | 7.32 0.40 | 7.32 0.40 | 7.32 0.40 | GLY:HN | 8.36 0.71 | 8.44 0.86 | 8.09 0.79 | 8.33 0.76 | GLY:HA1 | 4.11 0.25 | 4.47 0.37 | 3.88 0.37 | 4.14 0.35 | GLY:HA2 | 3.64 0.58 | 3.69 0.59 | 3.58 0.44 | 3.64 0.56 | HIS:HN | 8.36 0.63 | 8.57 0.76 | 7.90 0.68 | 8.26 0.74 | HIS:HA | 4.59 0.38 | 4.97 0.42 | 4.20 0.56 | 4.57 0.55 | HIS:HB1 | 3.24 0.34 | 3.33 0.31 | 2.83 0.82 | 3.12 0.59 | HIS:HB2 | 3.01 0.40 | 3.03 0.32 | 2.55 0.99 | 2.86 0.68 | HIS:HE1 | 8.58 0.40 | 8.58 0.40 | 8.58 0.40 | 8.58 0.40 | HIS:HD2 | 7.29 0.40 | 7.29 0.40 | 7.29 0.40 | 7.29 0.40 | ILE:HN | 7.99 0.67 | 8.58 0.75 | 8.06 0.58 | 8.27 0.72 | ILE:HA | 4.09 0.45 | 4.61 0.45 | 3.67 0.44 | 4.14 0.62 | ILE:HB | 1.70 0.37 | 1.76 0.31 | 1.86 0.33 | 1.79 0.34 | ILE:HG11 | 1.21 0.39 | 1.26 0.44 | 1.18 0.70 | 1.22 0.54 | ILE:HG12 | 1.11 0.34 | 1.10 0.35 | 1.27 0.62 | 1.16 0.47 | ILE:HG2# | 0.75 0.38 | 0.77 0.31 | 0.77 0.47 | 0.77 0.39 | ILE:HD1# | 0.70 0.29 | 0.61 0.39 | 0.72 0.44 | 0.67 0.39 | LYS:HN | 8.29 0.73 | 8.55 0.80 | 7.92 0.57 | 8.19 0.73 | LYS:HA | 4.23 0.35 | 4.72 0.39 | 3.96 0.37 | 4.23 0.47 | LYS:HB1 | 1.91 0.64 | 1.79 0.25 | 1.89 0.32 | 1.87 0.45 | LYS:HB2 | 1.73 0.41 | 1.64 0.28 | 1.76 0.28 | 1.72 0.34 | LYS:HG1 | 1.42 0.29 | 1.39 0.28 | 1.43 0.30 | 1.42 0.29 | LYS:HG2 | 1.37 0.29 | 1.29 0.32 | 1.34 0.33 | 1.34 0.32 | LYS:HD1 | 1.61 0.18 | 1.60 0.25 | 1.66 0.34 | 1.63 0.28 | LYS:HD2 | 1.58 0.19 | 1.56 0.25 | 1.62 0.36 | 1.60 0.29 | LYS:HE1 | 2.95 0.16 | 2.94 0.19 | 2.94 0.16 | 2.95 0.16 | LYS:HE2 | 2.93 0.17 | 2.86 0.30 | 2.88 0.31 | 2.89 0.26 | LYS:HZ# | 7.49 0.09 | 7.47 0.12 | 7.62 0.59 | 7.51 0.28 | LEU:HN | 7.99 0.61 | 8.58 0.63 | 8.11 0.56 | 8.25 0.64 | LEU:HA | 4.35 0.28 | 4.69 0.43 | 3.98 0.35 | 4.29 0.48 | LEU:HB1 | 1.73 0.24 | 1.70 0.28 | 1.80 0.33 | 1.75 0.30 | LEU:HB2 | 1.57 0.35 | 1.45 0.34 | 1.52 0.43 | 1.50 0.39 | LEU:HG | 1.55 0.29 | 1.49 0.25 | 1.57 0.37 | 1.54 0.31 | LEU:HD1# | 0.85 0.28 | 0.78 0.22 | 0.77 0.37 | 0.79 0.30 | LEU:HD2# | 0.71 0.44 | 0.66 0.32 | 0.65 0.47 | 0.67 0.41 | MET:HN | 8.12 0.51 | 8.72 0.65 | 8.03 0.51 | 8.21 0.61 | MET:HA | 4.32 0.47 | 4.88 0.40 | 4.07 0.27 | 4.32 0.48 | MET:HB1 | 1.84 0.84 | 2.07 0.21 | 1.88 0.59 | 1.92 0.61 | MET:HB2 | 1.57 1.41 | 1.87 0.27 | 1.61 1.06 | 1.66 1.05 | MET:HG1 | 2.20 1.23 | 2.46 0.40 | 2.18 1.07 | 2.25 1.03 | MET:HG2 | 1.87 1.95 | 2.39 0.33 | 1.92 1.50 | 2.00 1.55 | MET:HE# | 1.47 1.73 | 1.57 0.65 | 1.63 1.29 | 1.57 1.42 | ASN:HN | 8.33 0.70 | 8.62 0.63 | 8.20 0.79 | 8.38 0.72 | ASN:HA | 4.62 0.35 | 5.03 0.40 | 4.41 0.21 | 4.68 0.41 | ASN:HB1 | 2.92 0.27 | 2.98 0.34 | 2.87 0.26 | 2.93 0.29 | ASN:HB2 | 2.59 0.45 | 2.66 0.27 | 2.68 0.31 | 2.64 0.36 | ASN:HD21 | 7.67 0.32 | 7.55 0.35 | 7.60 0.34 | 7.61 0.34 | ASN:HD22 | 6.99 0.37 | 6.85 0.45 | 6.89 0.27 | 6.91 0.38 | PRO:HA | 4.33 0.40 | 4.79 0.39 | 4.12 0.33 | 4.41 0.44 | PRO:HB1 | 2.21 0.37 | 2.30 0.26 | 2.01 0.55 | 2.21 0.38 | PRO:HB2 | 1.83 0.42 | 1.93 0.41 | 1.73 0.64 | 1.84 0.44 | PRO:HG1 | 1.91 0.45 | 1.95 0.48 | 1.79 0.70 | 1.91 0.47 | PRO:HG2 | 1.77 0.57 | 1.81 0.54 | 1.58 0.88 | 1.77 0.59 | PRO:HD1 | 3.67 0.44 | 3.86 0.39 | 3.47 0.71 | 3.70 0.46 | PRO:HD2 | 3.43 0.59 | 3.61 0.50 | 3.31 0.89 | 3.46 0.60 | GLN:HN | 8.19 0.76 | 8.51 0.77 | 8.11 0.56 | 8.23 0.69 | GLN:HA | 4.28 0.30 | 4.88 0.45 | 4.02 0.27 | 4.31 0.47 | GLN:HB1 | 2.12 0.24 | 2.07 0.23 | 2.18 0.31 | 2.14 0.27 | GLN:HB2 | 1.95 0.25 | 1.88 0.23 | 2.03 0.27 | 1.97 0.26 | GLN:HG1 | 2.35 0.33 | 2.25 0.35 | 2.44 0.16 | 2.37 0.28 | GLN:HG2 | 2.25 0.39 | 2.10 0.46 | 2.33 0.20 | 2.25 0.34 | GLN:HE21 | 7.60 0.52 | 7.43 0.39 | 7.27 0.93 | 7.40 0.73 | GLN:HE22 | 6.79 0.36 | 6.77 0.22 | 6.64 0.79 | 6.71 0.59 | ARG:HN | 8.23 0.60 | 8.50 0.67 | 8.09 0.51 | 8.22 0.60 | ARG:HA | 4.32 0.27 | 4.65 0.55 | 3.99 0.25 | 4.24 0.43 | ARG:HB1 | 1.86 0.28 | 1.78 0.21 | 1.90 0.31 | 1.86 0.28 | ARG:HB2 | 1.71 0.34 | 1.58 0.27 | 1.79 0.35 | 1.71 0.34 | ARG:HG1 | 1.61 0.28 | 1.60 0.18 | 1.64 0.37 | 1.62 0.30 | ARG:HG2 | 1.53 0.25 | 1.51 0.21 | 1.51 0.43 | 1.52 0.33 | ARG:HD1 | 3.14 0.16 | 3.14 0.19 | 3.09 0.25 | 3.12 0.21 | ARG:HD2 | 3.10 0.18 | 3.07 0.16 | 3.07 0.30 | 3.08 0.23 | ARG:HE | 7.23 0.38 | 7.49 0.75 | 7.27 0.46 | 7.30 0.52 | SER:HN | 8.30 0.64 | 8.56 0.73 | 8.07 0.52 | 8.32 0.66 | SER:HA | 4.38 0.28 | 4.96 0.41 | 4.25 0.28 | 4.52 0.43 | SER:HB1 | 3.97 0.23 | 3.90 0.28 | 3.97 0.41 | 3.95 0.29 | SER:HB2 | 3.83 0.33 | 3.72 0.35 | 3.81 0.41 | 3.79 0.36 | THR:HN | 8.16 0.75 | 8.44 0.64 | 8.11 0.61 | 8.27 0.68 | THR:HA | 4.37 0.38 | 4.85 0.39 | 4.02 0.31 | 4.50 0.50 | THR:HB | 4.23 0.35 | 4.07 0.49 | 4.20 0.40 | 4.15 0.43 | THR:HG# | 1.20 0.29 | 1.15 0.36 | 1.20 0.22 | 1.18 0.31 | VAL:HN | 8.12 0.68 | 8.54 0.71 | 7.95 0.69 | 8.26 0.75 | VAL:HA | 4.12 0.44 | 4.56 0.47 | 3.58 0.35 | 4.13 0.62 | VAL:HB | 2.06 0.23 | 1.92 0.35 | 2.08 0.42 | 2.00 0.37 | VAL:HG1# | 0.95 0.20 | 0.86 0.21 | 0.96 0.30 | 0.91 0.25 | VAL:HG2# | 0.81 0.23 | 0.69 0.32 | 0.72 0.44 | 0.72 0.36 | TRP:HN | 8.06 0.95 | 8.56 0.72 | 7.91 0.64 | 8.22 0.82 | TRP:HA | 4.44 0.50 | 5.03 0.46 | 4.27 0.37 | 4.63 0.56 | TRP:HB1 | 3.55 0.27 | 3.30 0.22 | 3.42 0.19 | 3.41 0.25 | TRP:HB2 | 3.19 0.31 | 3.02 0.27 | 3.15 0.20 | 3.11 0.27 | TRP:HD1 | 7.27 0.40 | 7.27 0.40 | 7.27 0.40 | 7.27 0.40 | TRP:HE3 | 7.65 0.40 | 7.65 0.40 | 7.65 0.40 | 7.65 0.40 | TRP:HZ3 | 7.18 0.40 | 7.18 0.40 | 7.18 0.40 | 7.18 0.40 | TRP:HH2 | 7.25 0.40 | 7.25 0.40 | 7.25 0.40 | 7.25 0.40 | TRP:HZ2 | 7.50 0.40 | 7.50 0.40 | 7.50 0.40 | 7.50 0.40 | TYR:HN | 8.10 0.60 | 8.69 0.73 | 8.04 0.51 | 8.36 0.71 | TYR:HA | 4.43 0.40 | 5.03 0.46 | 4.15 0.30 | 4.62 0.56 | TYR:HB1 | 3.11 0.35 | 3.04 0.38 | 3.12 0.28 | 3.08 0.35 | TYR:HB2 | 2.79 0.28 | 2.72 0.30 | 2.83 0.31 | 2.77 0.30 | TYR:HD# | 7.14 0.40 | 7.14 0.40 | 7.14 0.40 | 7.14 0.40 | TYR:HE# | 6.84 0.40 | 6.84 0.40 | 6.84 0.40 | 6.84 0.40 | # # ******************* # * SHIFT STATS * # ******************* # # # Version: 1.0, Nov/93 # Date: Wed May 25 13:52:28 1994 # # # # | COIL | BETA | HELIX | ALL | #----------|---------------|---------------|---------------|---------------| ALA:CA | 52.47 1.42 | 50.71 0.99 | 54.93 0.76 | 52.92 1.99 | ALA:CB | 18.91 1.29 | 21.99 2.22 | 18.27 0.73 | 19.54 2.12 | ALA:C | 177.12 1.28 | 175.00 1.08 | 179.49 1.28 | 177.84 2.14 | CYS:CA | 55.52 3.11 | 56.08 1.65 | 58.12 2.33 | 56.22 2.50 | CYS:CB | 42.00 2.70 | 45.90 2.07 | 40.70 0 | 43.30 3.05 | CYS:C | 173.84 1.97 | 172.50 0 | 176.55 1.63 | 174.35 2.15 | ASP:CA | 54.20 1.34 | 52.60 1.09 | 56.91 1.50 | 54.55 1.95 | ASP:CB | 40.60 1.55 | 42.11 2.14 | 40.06 1.30 | 40.71 1.69 | ASP:C | 176.86 1.19 | 175.72 1.37 | 178.18 1.04 | 177.03 1.41 | GLU:CA | 56.74 1.57 | 54.56 0.96 | 59.33 1.04 | 57.37 2.24 | GLU:CB | 30.09 1.57 | 32.35 1.76 | 29.38 0.81 | 30.41 1.83 | GLU:C | 176.33 1.39 | 175.17 1.23 | 178.78 1.13 | 177.75 1.87 | PHE:CA | 57.16 1.70 | 56.26 1.09 | 60.80 1.57 | 57.96 2.49 | PHE:CB | 39.97 2.23 | 41.65 1.68 | 39.22 1.05 | 40.63 1.97 | PHE:C | 176.46 1.27 | 173.46 1.57 | 177.28 1.31 | 175.85 2.24 | GLY:CA | 45.38 0.92 | 45.33 2.13 | 46.82 1.03 | 45.52 1.38 | GLY:C | 173.71 1.39 | 171.98 2.51 | 175.25 0.62 | 173.56 1.83 | HIS:CA | 55.35 1.33 | 54.80 1.50 | 58.68 1.65 | 55.97 2.05 | HIS:CB | 30.07 2.09 | 33.11 2.53 | 29.50 1.17 | 30.58 2.38 | HIS:C | 174.24 1.12 | 174.02 1.60 | 177.09 1.00 | 175.13 1.83 | ILE:CA | 61.28 2.52 | 59.99 1.56 | 64.27 2.46 | 61.36 2.71 | ILE:CB | 38.82 1.35 | 40.03 2.66 | 37.09 1.35 | 39.22 2.46 | ILE:C | 176.84 1.79 | 174.98 1.14 | 177.86 1.11 | 176.36 1.82 | LYS:CA | 56.52 1.61 | 55.11 1.38 | 59.13 1.32 | 56.94 2.12 | LYS:CB | 32.81 2.00 | 34.63 1.55 | 32.11 1.12 | 33.18 1.95 | LYS:C | 176.55 1.38 | 175.52 1.01 | 178.43 1.18 | 177.09 1.67 | LEU:CA | 55.42 1.38 | 53.92 1.19 | 57.70 1.02 | 55.53 2.01 | LEU:CB | 42.29 1.68 | 44.06 1.87 | 41.90 1.11 | 42.82 1.86 | LEU:C | 177.28 1.32 | 175.46 1.54 | 178.76 0.87 | 177.49 1.79 | MET:CA | 55.62 1.34 | 54.01 1.27 | 58.00 1.38 | 56.66 2.12 | MET:CB | 32.87 1.47 | 34.93 3.05 | 32.29 1.07 | 33.00 2.00 | MET:C | 175.34 2.72 | 175.84 0.86 | 178.19 0.97 | 177.49 1.73 | ASN:CA | 53.36 1.50 | 51.86 1.01 | 55.82 1.43 | 53.50 1.87 | ASN:CB | 38.33 1.28 | 40.25 1.81 | 37.95 1.22 | 38.60 1.57 | ASN:C | 174.85 1.66 | 174.32 0.82 | 176.72 1.24 | 175.28 1.71 | PRO:CA | 63.52 1.11 | 62.26 2.00 | 65.52 1.23 | 63.33 1.59 | PRO:CB | 32.28 1.79 | 32.81 1.18 | 31.00 0.14 | 32.36 1.65 | PRO:C | 177.03 1.63 | 175.81 1.51 | 179.46 0.74 | 177.12 1.81 | GLN:CA | 55.62 1.57 | 54.31 1.06 | 58.52 1.21 | 56.10 2.14 | GLN:CB | 30.16 1.56 | 31.48 1.68 | 28.27 0.50 | 30.08 1.90 | GLN:C | 176.06 2.27 | 174.51 1.04 | 178.05 1.23 | 176.51 2.14 | ARG:CA | 56.61 1.56 | 54.73 1.60 | 59.41 0.77 | 57.22 2.30 | ARG:CB | 30.96 1.54 | 31.88 2.05 | 29.92 0.56 | 30.86 1.64 | ARG:C | 176.36 2.34 | 174.90 0.92 | 178.99 0.90 | 177.54 2.20 | SER:CA | 58.10 1.48 | 56.96 1.12 | 61.35 1.06 | 58.13 1.93 | SER:CB | 63.86 1.19 | 64.94 1.26 | 63.12 0.34 | 64.22 1.32 | SER:C | 174.63 1.55 | 174.31 2.44 | 175.99 0.86 | 174.84 1.86 | THR:CA | 62.04 2.13 | 61.16 1.69 | 65.35 2.29 | 62.28 2.51 | THR:CB | 69.53 1.53 | 70.54 1.69 | 68.65 1.02 | 69.85 1.68 | THR:C | 174.71 1.17 | 173.89 1.13 | 176.34 0.93 | 174.79 1.44 | VAL:CA | 61.92 2.40 | 60.48 1.57 | 65.36 5.21 | 61.91 3.46 | VAL:CB | 32.80 1.82 | 34.08 1.56 | 31.62 0.82 | 33.24 1.80 | VAL:C | 176.04 1.54 | 174.60 1.33 | 177.78 1.29 | 175.92 1.91 | TRP:CA | 55.70 2.01 | 55.69 0.96 | 59.68 1.94 | 56.78 2.39 | TRP:CB | 30.32 5.93 | 30.75 1.43 | 29.08 0.83 | 30.12 3.27 | TRP:C | 175.15 1.34 | 175.55 1.34 | 178.72 1.12 | 176.50 2.01 | TYR:CA | 57.53 1.80 | 56.39 1.47 | 61.10 1.50 | 57.77 2.43 | TYR:CB | 37.19 1.84 | 41.20 1.79 | 38.14 0.71 | 39.51 2.43 | TYR:C | 175.10 1.07 | 174.74 1.07 | 177.19 0.60 | 175.68 1.44 | #BCY:CA | 59.22 2.04 | 55.78 2.79 | 64.80 0.50 | 59.18 4.09 | #BCY:CB | 31.12 0.61 | 29.82 1.28 | 28.27 1.74 | 29.98 1.59 | #BCY:C | 173.20 0 | 175.05 1.91 | 175.80 0 | 174.87 1.72 | # # Nitrogen shifts # ALA:N | 123.8 3.00 | CYS:N | 118.7 3.00 | ASP:N | 120.4 3.00 | GLU:N | 120.2 3.00 | PHE:N | 120.3 3.00 | GLY:N | 108.8 3.00 | HIS:N | 118.2 3.00 | #HIS:ND1 | 0.0 3.00 | #HIS:NE2 | 0.0 3.00 | ILE:N | 119.9 3.00 | LYS:N | 120.4 3.00 | LYS:NZ | 125.9 3.00 | LEU:N | 121.8 3.00 | MET:N | 119.6 3.00 | ASN:N | 118.7 3.00 | ASN:ND2 | 112.7 3.00 | #PRO:N | 0.0 3.00 | GLN:N | 119.8 3.00 | GLN:NE2 | 112.1 3.00 | ARG:N | 120.5 3.00 | #ARG:NE | 0.0 3.00 | #ARG:NH1 | 0.0 3.00 | #ARG:NH2 | 0.0 3.00 | SER:N | 115.7 3.00 | THR:N | 113.6 3.00 | VAL:N | 119.2 3.00 | TRP:N | 121.3 3.00 | TRP:NE1 | 120.3 3.00 | #TYR:N | 0.0 3.00 |