#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1whh s SER 2 N 0.00 -0.26 0.06 1.61 0.01 -1.26 -5.19 113.70 108.69 1whh s SER 2 Ca 0.00 0.49 -0.04 0.00 1.31 0.00 0.00 55.95 57.71 1whh s SER 2 Cb 0.00 0.49 -0.02 0.00 0.21 0.00 0.00 66.02 66.70 1whh s SER 2 CO 0.00 -0.09 0.06 -0.94 0.41 0.00 0.00 173.24 172.68 1whh s SER 3 N 0.09 0.33 0.00 2.44 1.04 -1.26 -5.05 113.70 111.29 1whh s SER 3 Ca 0.05 -0.84 0.00 0.00 0.48 0.00 0.00 55.95 55.64 1whh s SER 3 Cb -0.05 0.26 0.00 0.00 0.10 0.00 0.00 66.02 66.33 1whh s SER 3 CO -0.11 -0.65 0.00 0.61 0.98 0.00 0.00 173.24 174.08 1whh n GLY 4 N 0.07 0.00 3.67 7.32 0.00 -1.26 -5.16 105.19 109.83 1whh n GLY 4 Ca -0.15 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.52 1whh n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1whh s SER 5 N 0.00 5.38 -0.23 1.61 1.04 -1.26 -5.04 113.70 115.20 1whh s SER 5 Ca 0.00 0.13 -0.28 0.00 0.48 0.00 0.00 55.95 56.28 1whh s SER 5 Cb 0.00 -1.68 -0.05 0.00 0.10 0.00 0.00 66.02 64.40 1whh s SER 5 CO 0.00 0.31 2.17 -0.55 0.98 0.00 0.00 173.24 176.16 1whh s SER 6 N -0.49 5.51 0.00 7.02 0.15 -1.26 -4.78 113.70 119.86 1whh s SER 6 Ca 0.09 1.84 0.00 0.00 0.70 0.00 0.00 55.95 58.58 1whh s SER 6 Cb -0.12 -2.51 0.00 0.00 -1.71 0.00 0.00 66.02 61.68 1whh s SER 6 CO 0.02 -1.93 0.00 0.61 1.20 0.00 0.00 173.24 173.14 1whh n GLY 7 N 5.71 4.54 2.48 9.45 0.00 -1.26 -5.08 105.19 121.03 1whh n GLY 7 Ca 0.29 -1.32 -0.24 0.00 0.00 0.00 0.00 46.02 44.75 1whh n GLY 7 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1whh s LYS 8 N -3.51 0.81 -0.39 1.61 1.02 -1.26 -5.05 119.74 112.98 1whh s LYS 8 Ca 0.00 -1.72 0.04 0.00 0.02 0.00 0.00 55.97 54.31 1whh s LYS 8 Cb 0.00 -1.19 0.16 0.00 -0.52 0.00 0.00 37.83 36.29 1whh s LYS 8 CO 0.00 -1.33 0.43 0.45 -0.92 0.00 0.00 175.35 173.98 1whh s SER 9 N 0.49 0.73 0.39 2.83 0.15 -1.26 -5.00 113.70 112.03 1whh s SER 9 Ca 0.28 -1.68 0.17 0.00 0.70 0.00 0.00 55.95 55.42 1whh s SER 9 Cb -0.04 0.70 0.79 0.00 -1.71 0.00 0.00 66.02 65.77 1whh s SER 9 CO -0.12 -0.22 1.82 1.55 1.20 0.00 0.00 173.24 177.46 1whh h PRO 10 N 6.74 0.00 -6.23 5.44 0.13 -2.07 -3.43 132.00 132.58 1whh h PRO 10 Ca 0.07 0.00 -0.55 0.00 -0.87 0.00 0.00 66.00 64.65 1whh h PRO 10 Cb 1.06 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.15 1whh h PRO 10 CO 0.19 0.35 0.36 -1.54 -0.23 0.00 0.00 178.00 177.13 1whh s SER 11 N -6.66 7.20 0.47 1.44 1.04 -1.26 -5.04 113.70 110.89 1whh s SER 11 Ca -0.02 1.46 -0.20 0.00 0.48 0.00 0.00 55.95 57.67 1whh s SER 11 Cb 0.13 -2.52 -0.09 0.00 0.10 0.00 0.00 66.02 63.64 1whh s SER 11 CO 0.69 -0.29 1.00 -0.44 0.98 0.00 0.00 173.24 175.18 1whh s SER 12 N 1.00 6.59 0.15 7.02 0.01 -1.26 -4.98 113.70 122.24 1whh s SER 12 Ca 0.46 1.80 -0.20 0.00 1.31 0.00 0.00 55.95 59.32 1whh s SER 12 Cb -0.19 -2.55 0.05 0.00 0.21 0.00 0.00 66.02 63.54 1whh s SER 12 CO 0.21 -0.61 1.65 -0.65 0.41 0.00 0.00 173.24 174.26 1whh h PRO 13 N 1.63 -0.12 -4.80 12.44 0.11 -1.96 -3.44 132.00 135.85 1whh h PRO 13 Ca -0.49 0.01 -0.32 0.00 0.11 0.00 0.00 66.00 65.30 1whh h PRO 13 Cb 1.20 0.03 -0.15 0.00 0.11 0.00 0.00 31.00 32.19 1whh h PRO 13 CO 0.60 -0.08 -0.61 -1.12 -0.21 0.00 0.00 178.00 176.58 1whh s SER 14 N -5.12 0.93 -0.09 -2.05 0.01 -1.26 -5.07 113.70 101.05 1whh s SER 14 Ca -0.14 -1.41 0.04 0.00 1.31 0.00 0.00 55.95 55.75 1whh s SER 14 Cb 0.13 0.25 0.11 0.00 0.21 0.00 0.00 66.02 66.72 1whh s SER 14 CO 0.69 -0.78 1.03 -0.11 0.41 0.00 0.00 173.24 174.48 1whh n LEU 15 N -0.42 -0.98 0.00 2.44 0.00 -1.26 -4.98 117.00 111.79 1whh n LEU 15 Ca 0.01 -2.09 0.00 0.00 0.00 0.00 0.00 56.01 53.93 1whh n LEU 15 Cb 0.66 0.07 0.00 0.00 0.00 0.00 0.00 43.42 44.15 1whh n LEU 15 CO 0.36 1.44 0.00 0.61 0.00 0.00 0.00 177.39 179.79 1whh n GLY 16 N -0.43 0.85 0.13 -3.96 0.00 -1.26 -5.06 105.19 95.46 1whh n GLY 16 Ca -0.21 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.59 1whh n GLY 16 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1whh h SER 17 N 0.00 0.62 -0.84 1.61 0.02 -1.98 -3.34 113.55 109.63 1whh h SER 17 Ca 0.00 -0.94 -0.58 0.00 -0.84 0.00 0.00 61.79 59.43 1whh h SER 17 Cb 0.00 -0.20 -0.34 0.00 0.14 0.00 0.00 62.40 62.00 1whh h SER 17 CO 0.00 1.52 0.04 -0.11 -1.14 0.00 0.00 176.83 177.14 1whh n LEU 18 N -3.97 6.17 -4.44 5.07 7.94 -1.26 -4.78 117.00 121.73 1whh n LEU 18 Ca -0.15 -4.44 -0.44 0.00 -1.11 0.00 0.00 56.01 49.87 1whh n LEU 18 Cb 0.93 -0.67 -0.08 0.00 0.53 0.00 0.00 43.42 44.14 1whh n LEU 18 CO 0.53 1.73 0.12 -1.10 -1.11 0.00 0.00 177.39 177.56 1whh s GLN 19 N -3.67 3.05 -1.67 1.96 -0.21 -1.26 -4.31 119.66 113.56 1whh s GLN 19 Ca 0.57 -0.99 -0.02 0.00 0.02 0.00 0.00 55.36 54.94 1whh s GLN 19 Cb 0.46 -4.05 0.00 0.00 1.00 0.00 0.00 33.01 30.42 1whh s GLN 19 CO 0.02 -0.98 0.28 1.04 -2.12 0.00 0.00 175.29 173.52 1whh n GLN 20 N 5.57 -3.13 -3.75 2.91 1.13 -1.26 -4.94 117.38 113.91 1whh n GLN 20 Ca -0.09 0.96 -0.03 0.00 -1.94 0.00 0.00 57.00 55.90 1whh n GLN 20 Cb 0.46 -5.70 -0.01 0.00 0.11 0.00 0.00 30.24 25.10 1whh n GLN 20 CO 0.00 0.00 0.00 0.50 -1.44 0.00 0.00 177.06 176.12 1whh s ARG 21 N -5.33 1.18 0.35 -1.09 3.52 -1.26 -5.18 118.95 111.13 1whh s ARG 21 Ca 0.14 -0.65 0.08 0.00 -0.13 0.00 0.00 55.73 55.17 1whh s ARG 21 Cb -0.06 0.40 -0.04 0.00 -1.56 0.00 0.00 34.95 33.69 1whh s ARG 21 CO 0.17 -0.54 0.15 -2.00 -0.81 0.00 0.00 175.30 172.27 1whh s GLU 22 N -3.27 2.36 -0.29 5.12 2.56 -1.26 -4.65 118.70 119.28 1whh s GLU 22 Ca 0.12 -1.58 -0.03 0.00 0.00 0.00 0.00 54.97 53.48 1whh s GLU 22 Cb -0.01 -2.16 0.03 0.00 2.00 0.00 0.00 34.13 33.99 1whh s GLU 22 CO 0.02 0.08 0.02 0.20 -0.56 0.00 0.00 175.26 175.01 1whh s GLY 23 N -3.86 1.74 0.03 -1.50 0.00 -1.26 -4.97 107.32 97.49 1whh s GLY 23 Ca 0.38 -1.62 -0.21 0.00 0.00 0.00 0.00 44.72 43.28 1whh s GLY 23 CO 0.23 0.65 0.61 0.00 0.00 0.00 0.00 173.10 174.59 1whh s ALA 24 N 1.34 3.50 -0.18 3.20 0.00 -1.26 -4.99 121.76 123.37 1whh s ALA 24 Ca -0.02 0.07 -0.13 0.00 0.00 0.00 0.00 51.96 51.88 1whh s ALA 24 Cb -0.18 -2.75 -0.21 0.00 0.00 0.00 0.00 23.12 19.97 1whh s ALA 24 CO -0.01 0.22 0.20 1.17 0.00 0.00 0.00 175.76 177.34 1whh n LYS 25 N 2.44 0.66 -3.91 0.00 4.81 -1.26 -4.98 118.16 115.92 1whh n LYS 25 Ca -0.07 0.39 -0.22 0.00 -0.87 0.00 0.00 58.31 57.54 1whh n LYS 25 Cb 0.51 -1.70 -0.05 0.00 0.02 0.00 0.00 35.03 33.81 1whh n LYS 25 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1whh s ALA 26 N -2.47 3.72 0.33 3.14 0.00 -1.26 -5.09 121.76 120.14 1whh s ALA 26 Ca -0.27 -1.79 0.06 0.00 0.00 0.00 0.00 51.96 49.95 1whh s ALA 26 Cb 0.07 -0.92 -0.06 0.00 0.00 0.00 0.00 23.12 22.21 1whh s ALA 26 CO 0.66 -0.03 -0.00 -1.21 0.00 0.00 0.00 175.76 175.17 1whh s GLU 27 N -3.95 1.69 -0.61 0.00 2.02 -1.26 -5.07 118.70 111.51 1whh s GLU 27 Ca 0.41 -1.91 -0.27 0.00 0.02 0.00 0.00 54.97 53.22 1whh s GLU 27 Cb -0.03 -1.19 -0.02 0.00 0.10 0.00 0.00 34.13 32.99 1whh s GLU 27 CO 0.25 -0.06 1.81 0.08 0.02 0.00 0.00 175.26 177.37 1whh s VAL 28 N -3.03 3.39 0.00 2.63 1.01 -1.26 -3.17 120.40 119.97 1whh s VAL 28 Ca 0.33 0.23 0.00 0.00 0.00 0.00 0.00 61.98 62.55 1whh s VAL 28 Cb 0.07 -4.01 0.00 0.00 0.00 0.00 0.00 36.38 32.44 1whh s VAL 28 CO 0.15 -0.96 0.00 0.61 0.00 0.00 0.00 175.10 174.89 1whh n GLY 29 N 5.66 1.03 3.02 4.51 0.00 0.12 -4.94 105.19 114.60 1whh n GLY 29 Ca 0.19 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.10 1whh n GLY 29 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1whh s ASP 30 N -2.00 0.07 0.32 1.61 1.01 -1.19 -4.95 116.67 111.53 1whh s ASP 30 Ca 0.00 -0.20 -0.30 0.00 0.71 0.00 0.00 52.55 52.77 1whh s ASP 30 Cb 0.00 0.16 -0.11 0.00 1.01 0.00 0.00 42.92 43.97 1whh s ASP 30 CO 0.00 -0.24 1.58 0.00 0.21 0.00 0.00 175.17 176.72 1whh n GLN 31 N 1.98 2.74 -3.85 8.23 6.02 -1.26 -3.03 117.38 128.21 1whh n GLN 31 Ca -0.20 0.97 -0.09 0.00 -0.01 0.00 0.00 57.00 57.67 1whh n GLN 31 Cb 0.57 -2.75 -0.06 0.00 1.02 0.00 0.00 30.24 29.01 1whh n GLN 31 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 177.06 176.19 1whh s VAL 32 N -0.26 0.09 -0.26 5.09 -7.23 0.13 -3.04 120.40 114.91 1whh s VAL 32 Ca 0.61 -1.14 -0.01 0.00 -1.81 0.00 0.00 61.98 59.64 1whh s VAL 32 Cb -0.48 -1.53 0.08 0.00 0.56 0.00 0.00 36.38 35.01 1whh s VAL 32 CO 0.52 -0.42 0.04 -0.22 -0.31 0.00 0.00 175.10 174.71 1whh s LEU 33 N -2.90 2.24 -0.03 1.32 2.96 -0.73 -0.63 118.68 120.91 1whh s LEU 33 Ca 0.10 -1.36 -0.30 0.00 -0.22 0.00 0.00 54.13 52.35 1whh s LEU 33 Cb 0.03 -0.93 -0.04 0.00 0.50 0.00 0.00 46.19 45.75 1whh s LEU 33 CO -0.06 -0.34 1.31 -0.69 -1.32 0.00 0.00 176.35 175.24 1whh s VAL 34 N 1.57 3.98 -1.70 1.68 1.01 0.21 -0.74 120.40 126.41 1whh s VAL 34 Ca 0.03 1.33 0.00 0.00 0.00 0.00 0.00 61.98 63.34 1whh s VAL 34 Cb -0.18 -3.85 0.00 0.00 0.00 0.00 0.00 36.38 32.35 1whh s VAL 34 CO -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 175.10 174.94 1whh n ALA 35 N 5.34 -0.51 -2.69 5.51 0.00 0.92 -1.45 120.51 127.64 1whh n ALA 35 Ca 0.12 0.21 -0.19 0.00 0.00 0.00 0.00 53.44 53.57 1whh n ALA 35 Cb 0.45 -1.90 0.00 0.00 0.00 0.00 0.00 19.45 18.00 1whh n ALA 35 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1whh n GLY 36 N -0.69 -0.50 2.01 0.00 0.00 -1.15 -4.74 105.19 100.11 1whh n GLY 36 Ca -0.20 0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.87 1whh n GLY 36 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1whh n GLN 37 N -3.32 0.00 -2.26 1.61 6.02 -0.53 -5.06 117.38 113.85 1whh n GLN 37 Ca -0.16 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.40 1whh n GLN 37 Cb 0.63 0.00 -0.02 0.00 1.02 0.00 0.00 30.24 31.87 1whh n GLN 37 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 1whh s LYS 38 N -1.33 3.66 -0.12 -1.09 -0.14 -0.75 -4.84 119.74 115.14 1whh s LYS 38 Ca 0.00 1.24 -0.17 0.00 -1.36 0.00 0.00 55.97 55.68 1whh s LYS 38 Cb 0.00 -4.02 -0.04 0.00 -1.68 0.00 0.00 37.83 32.09 1whh s LYS 38 CO 0.00 -1.45 0.44 -1.14 -0.76 0.00 0.00 175.35 172.44 1whh s GLN 39 N 4.82 4.32 0.00 1.68 -0.44 -1.26 0.64 119.66 129.41 1whh s GLN 39 Ca 0.65 0.39 0.00 0.00 -2.50 0.00 0.00 55.36 53.90 1whh s GLN 39 Cb -0.18 -3.43 0.00 0.00 -1.64 0.00 0.00 33.01 27.76 1whh s GLN 39 CO 0.30 0.19 0.00 0.41 0.50 0.00 0.00 175.29 176.68 1whh n GLY 40 N 3.25 1.96 3.05 2.59 0.00 0.20 -4.67 105.19 111.56 1whh n GLY 40 Ca -0.08 -0.98 -0.24 0.00 0.00 0.00 0.00 46.02 44.71 1whh n GLY 40 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1whh s ILE 41 N -2.94 1.15 0.12 -0.61 1.01 -1.26 0.20 121.20 118.87 1whh s ILE 41 Ca 0.00 -0.53 -0.31 0.00 0.00 0.00 0.00 60.65 59.81 1whh s ILE 41 Cb 0.00 -1.03 -0.11 0.00 0.01 0.00 0.00 42.46 41.34 1whh s ILE 41 CO 0.00 0.35 1.84 0.52 0.00 0.00 0.00 174.94 177.65 1whh n VAL 42 N 3.51 0.37 -0.05 2.92 0.31 -1.17 -2.75 118.33 121.47 1whh n VAL 42 Ca -0.21 -0.07 -0.06 0.00 -0.01 0.00 0.00 64.34 64.00 1whh n VAL 42 Cb 0.53 -2.11 -0.07 0.00 -0.91 0.00 0.00 33.84 31.27 1whh n VAL 42 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 1whh n ARG 43 N 5.63 1.89 -3.57 5.55 5.12 -0.95 0.14 116.66 130.48 1whh n ARG 43 Ca 0.18 0.01 -0.18 0.00 -1.93 0.00 0.00 57.85 55.93 1whh n ARG 43 Cb 0.37 -1.25 -0.14 0.00 -1.16 0.00 0.00 32.46 30.28 1whh n ARG 43 CO 0.00 0.00 0.00 0.12 -1.93 0.00 0.00 177.63 175.82 1whh s PHE 44 N -2.24 -0.22 -0.29 -1.55 5.36 -1.16 -4.89 117.98 112.98 1whh s PHE 44 Ca -0.08 0.35 -0.03 0.00 -0.96 0.00 0.00 56.93 56.21 1whh s PHE 44 Cb 0.03 -0.33 0.04 0.00 -0.34 0.00 0.00 43.02 42.42 1whh s PHE 44 CO 0.37 -0.48 0.01 -0.47 -1.46 0.00 0.00 175.22 173.19 1whh s TYR 45 N 2.31 3.20 0.00 10.12 5.04 -1.26 0.10 117.35 136.86 1whh s TYR 45 Ca 0.05 -1.61 0.00 0.00 -2.44 0.00 0.00 57.07 53.06 1whh s TYR 45 Cb -0.14 -2.14 0.00 0.00 0.35 0.00 0.00 41.96 40.02 1whh s TYR 45 CO -0.10 -0.75 0.00 0.41 -1.34 0.00 0.00 175.55 173.78 1whh n GLY 46 N 4.70 2.22 3.99 8.97 0.00 -1.18 -5.04 105.19 118.84 1whh n GLY 46 Ca -0.14 -0.37 -0.19 0.00 0.00 0.00 0.00 46.02 45.31 1whh n GLY 46 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1whh s LYS 47 N 1.96 2.78 0.39 1.61 -0.14 -1.26 -2.00 119.74 123.08 1whh s LYS 47 Ca 0.00 -0.96 0.04 0.00 -1.36 0.00 0.00 55.97 53.69 1whh s LYS 47 Cb 0.00 -2.64 -0.03 0.00 -1.68 0.00 0.00 37.83 33.48 1whh s LYS 47 CO 0.00 -0.40 0.16 0.95 -0.76 0.00 0.00 175.35 175.31 1whh s THR 48 N -2.50 0.45 -0.09 2.17 -4.23 -1.26 -4.89 115.64 105.29 1whh s THR 48 Ca 0.54 -2.00 0.03 0.00 -1.18 0.00 0.00 61.69 59.08 1whh s THR 48 Cb -0.10 -2.38 -0.08 0.00 1.34 0.00 0.00 72.50 71.28 1whh s THR 48 CO 0.35 0.00 -0.03 -0.67 -0.54 0.00 0.00 174.62 173.73 1whh n ASP 49 N -1.34 3.20 0.18 3.99 2.03 -1.26 -4.59 116.55 118.75 1whh n ASP 49 Ca -0.03 -0.03 0.05 0.00 0.52 0.00 0.00 54.79 55.30 1whh n ASP 49 Cb 0.64 0.23 0.49 0.00 -0.72 0.00 0.00 41.12 41.76 1whh n ASP 49 CO 0.00 0.00 0.00 2.19 -1.92 0.00 0.00 177.20 177.47 1whh h PHE 50 N 0.00 0.13 -2.95 -0.67 -5.15 -1.98 -3.44 116.94 102.88 1whh h PHE 50 Ca -0.21 -0.01 -0.10 0.00 -0.20 0.00 0.00 57.97 57.45 1whh h PHE 50 Cb 1.40 -0.04 -0.19 0.00 0.22 0.00 0.00 35.95 37.34 1whh h PHE 50 CO 0.01 0.22 -0.17 0.00 -2.00 0.00 0.00 178.31 176.36 1whh s ALA 51 N -4.84 -0.94 1.15 12.09 0.00 -1.26 -5.18 121.76 122.78 1whh s ALA 51 Ca -0.05 0.39 -0.14 0.00 0.00 0.00 0.00 51.96 52.15 1whh s ALA 51 Cb 0.16 0.17 0.20 0.00 0.00 0.00 0.00 23.12 23.66 1whh s ALA 51 CO 0.71 -0.35 0.80 -0.35 0.00 0.00 0.00 175.76 176.57 1whh n PRO 52 N 0.93 -2.24 -0.25 0.00 -0.04 -1.26 -4.24 135.00 127.90 1whh n PRO 52 Ca -0.20 -1.27 0.03 0.00 -0.04 0.00 0.00 63.50 62.03 1whh n PRO 52 Cb 0.58 -1.12 -0.01 0.00 -0.04 0.00 0.00 33.50 32.91 1whh n PRO 52 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1whh n GLY 53 N -2.36 -2.07 3.56 0.55 0.00 -1.26 -4.87 105.19 98.74 1whh n GLY 53 Ca 0.11 -1.41 -0.34 0.00 0.00 0.00 0.00 46.02 44.38 1whh n GLY 53 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1whh s TYR 54 N -0.92 3.08 0.45 1.61 1.51 -1.26 -4.14 117.35 117.68 1whh s TYR 54 Ca 0.00 -0.12 0.05 0.00 -1.01 0.00 0.00 57.07 55.99 1whh s TYR 54 Cb 0.00 -1.93 -0.05 0.00 -0.11 0.00 0.00 41.96 39.86 1whh s TYR 54 CO 0.00 0.12 0.01 -1.58 -1.11 0.00 0.00 175.55 172.98 1whh s TRP 55 N 0.05 2.26 -0.13 2.71 0.52 -0.85 -4.46 118.94 119.04 1whh s TRP 55 Ca 0.01 -0.79 0.01 0.00 0.02 0.00 0.00 56.10 55.36 1whh s TRP 55 Cb -0.13 -1.71 -0.00 0.00 -1.15 0.00 0.00 33.47 30.48 1whh s TRP 55 CO 0.02 0.36 -0.18 0.71 0.02 0.00 0.00 176.95 177.88 1whh s TYR 56 N -2.78 2.72 -1.28 -1.98 1.51 -1.23 -3.10 117.35 111.21 1whh s TYR 56 Ca 0.23 -0.99 -0.07 0.00 -1.01 0.00 0.00 57.07 55.23 1whh s TYR 56 Cb 0.07 -1.83 0.16 0.00 -0.11 0.00 0.00 41.96 40.25 1whh s TYR 56 CO 0.12 -0.42 2.10 0.41 -1.11 0.00 0.00 175.55 176.65 1whh n GLY 57 N 3.81 5.04 3.76 0.71 0.00 0.28 -3.80 105.19 114.99 1whh n GLY 57 Ca -0.19 -2.12 -0.41 0.00 0.00 0.00 0.00 46.02 43.31 1whh n GLY 57 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1whh s ILE 58 N -0.62 3.23 -0.34 -0.61 1.01 -1.20 -2.25 121.20 120.44 1whh s ILE 58 Ca 0.46 1.22 -0.07 0.00 0.00 0.00 0.00 60.65 62.25 1whh s ILE 58 Cb 0.14 -3.77 0.03 0.00 0.01 0.00 0.00 42.46 38.87 1whh s ILE 58 CO -0.04 0.28 0.12 -0.70 0.00 0.00 0.00 174.94 174.60 1whh s GLU 59 N -1.42 2.75 1.07 2.79 -6.30 -1.11 -1.61 118.70 114.87 1whh s GLU 59 Ca 0.47 -1.10 -0.12 0.00 -2.50 0.00 0.00 54.97 51.72 1whh s GLU 59 Cb -0.35 -3.49 0.23 0.00 0.00 0.00 0.00 34.13 30.53 1whh s GLU 59 CO 0.44 -0.63 1.06 -0.51 0.02 0.00 0.00 175.26 175.65 1whh s LEU 60 N 1.45 1.36 -0.07 2.70 1.43 -0.88 -4.22 118.68 120.44 1whh s LEU 60 Ca -0.00 1.51 0.19 0.00 -1.03 0.00 0.00 54.13 54.80 1whh s LEU 60 Cb -0.19 -3.58 -0.24 0.00 0.03 0.00 0.00 46.19 42.21 1whh s LEU 60 CO 0.03 -3.70 0.42 0.47 0.23 0.00 0.00 176.35 173.80 1whh n ASP 61 N -4.58 0.28 -4.32 2.29 9.92 -1.26 -4.84 116.55 114.03 1whh n ASP 61 Ca 0.05 0.12 -0.24 0.00 -0.53 0.00 0.00 54.79 54.19 1whh n ASP 61 Cb 0.55 0.99 -0.12 0.00 -0.64 0.00 0.00 41.12 41.90 1whh n ASP 61 CO 0.00 0.00 0.00 -1.10 0.13 0.00 0.00 177.20 176.23 1whh s GLN 62 N -2.89 1.23 -0.74 -1.24 -1.52 -1.26 -5.06 119.66 108.18 1whh s GLN 62 Ca -0.07 -1.30 -0.25 0.00 -1.95 0.00 0.00 55.36 51.79 1whh s GLN 62 Cb 0.09 -1.44 -0.14 0.00 -0.22 0.00 0.00 33.01 31.30 1whh s GLN 62 CO 0.85 0.32 2.41 -2.30 -0.25 0.00 0.00 175.29 176.31 1whh n PRO 63 N 0.70 0.62 -1.82 2.91 -0.02 -1.26 -4.44 135.00 131.69 1whh n PRO 63 Ca -0.16 -0.59 -0.03 0.00 -2.02 0.00 0.00 63.50 60.70 1whh n PRO 63 Cb 0.55 -3.42 0.04 0.00 -0.02 0.00 0.00 33.50 30.65 1whh n PRO 63 CO 0.00 0.00 0.00 -2.37 1.98 0.00 0.00 175.50 175.11 1whh n THR 64 N 8.38 0.00 -0.01 3.45 5.66 0.68 -5.01 114.28 127.43 1whh n THR 64 Ca 0.47 -0.46 0.00 0.00 -3.05 0.00 0.00 64.05 61.00 1whh n THR 64 Cb 0.43 0.68 0.00 0.00 -1.55 0.00 0.00 70.33 69.89 1whh n THR 64 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1whh n GLY 65 N -0.72 1.86 1.05 1.09 0.00 0.24 -4.91 105.19 103.81 1whh n GLY 65 Ca -0.15 -1.73 0.00 0.00 0.00 0.00 0.00 46.02 44.13 1whh n GLY 65 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1whh n LYS 66 N 0.00 0.00 -4.53 1.61 5.02 -1.02 -4.84 118.16 114.39 1whh n LYS 66 Ca 0.00 0.00 -0.25 0.00 -2.02 0.00 0.00 58.31 56.04 1whh n LYS 66 Cb 0.00 -0.37 -0.09 0.00 -0.02 0.00 0.00 35.03 34.55 1whh n LYS 66 CO 0.00 0.00 0.00 -3.38 -0.52 0.00 0.00 177.40 173.50 1whh s HIS 67 N -1.79 1.90 -0.76 2.13 -3.43 -1.14 -4.92 115.29 107.28 1whh s HIS 67 Ca 0.00 -1.08 -0.02 0.00 -0.80 0.00 0.00 55.06 53.16 1whh s HIS 67 Cb 0.00 -1.31 0.32 0.00 -1.43 0.00 0.00 32.58 30.16 1whh s HIS 67 CO 0.00 -0.07 2.14 -0.25 -2.00 0.00 0.00 174.74 174.56 1whh n ASP 68 N -1.06 7.39 0.00 7.38 9.92 -1.26 -3.08 116.55 135.84 1whh n ASP 68 Ca -0.07 -3.73 0.00 0.00 -0.53 0.00 0.00 54.79 50.47 1whh n ASP 68 Cb 0.66 -1.08 0.00 0.00 -0.64 0.00 0.00 41.12 40.06 1whh n ASP 68 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1whh n GLY 69 N -0.36 1.84 3.83 0.44 0.00 -1.26 -4.72 105.19 104.95 1whh n GLY 69 Ca 0.54 -0.16 -0.33 0.00 0.00 0.00 0.00 46.02 46.07 1whh n GLY 69 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1whh s SER 70 N 0.00 6.78 -0.10 1.61 1.04 -1.26 -3.97 113.70 117.80 1whh s SER 70 Ca 0.00 1.61 -0.01 0.00 0.48 0.00 0.00 55.95 58.03 1whh s SER 70 Cb 0.00 -2.52 0.03 0.00 0.10 0.00 0.00 66.02 63.64 1whh s SER 70 CO 0.00 -0.46 -0.00 -0.69 0.98 0.00 0.00 173.24 173.06 1whh s VAL 71 N -2.38 0.52 -1.70 5.02 1.01 0.26 -4.79 120.40 118.32 1whh s VAL 71 Ca 0.60 -0.08 -0.01 0.00 0.00 0.00 0.00 61.98 62.49 1whh s VAL 71 Cb -0.09 -0.72 0.00 0.00 0.00 0.00 0.00 36.38 35.57 1whh s VAL 71 CO 0.22 0.19 0.12 0.49 0.00 0.00 0.00 175.10 176.12 1whh n PHE 72 N 5.09 -1.16 0.00 5.22 3.72 -1.26 -1.51 117.46 127.55 1whh n PHE 72 Ca -0.08 0.10 0.00 0.00 -0.05 0.00 0.00 57.45 57.42 1whh n PHE 72 Cb 0.49 -4.02 0.00 0.00 -0.94 0.00 0.00 39.48 35.01 1whh n PHE 72 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1whh n GLY 73 N -1.12 3.04 3.72 1.37 0.00 -1.26 -5.03 105.19 105.90 1whh n GLY 73 Ca -0.22 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.38 1whh n GLY 73 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1whh s VAL 74 N -2.77 3.93 0.07 1.61 1.01 -0.57 -5.02 120.40 118.66 1whh s VAL 74 Ca 0.00 1.41 -0.11 0.00 0.00 0.00 0.00 61.98 63.28 1whh s VAL 74 Cb 0.00 -3.90 -0.06 0.00 0.00 0.00 0.00 36.38 32.42 1whh s VAL 74 CO 0.00 0.12 0.41 -0.60 0.00 0.00 0.00 175.10 175.04 1whh s ARG 75 N 0.92 3.80 0.00 2.72 3.52 -1.26 0.89 118.95 129.54 1whh s ARG 75 Ca 0.59 0.24 0.00 0.00 -0.13 0.00 0.00 55.73 56.43 1whh s ARG 75 Cb -0.30 -3.03 0.00 0.00 -1.56 0.00 0.00 34.95 30.06 1whh s ARG 75 CO 0.30 0.58 0.00 0.66 -0.81 0.00 0.00 175.30 176.03 1whh n TYR 76 N 1.05 0.00 -3.85 5.12 4.02 -1.25 -4.95 117.16 117.29 1whh n TYR 76 Ca -0.09 0.00 -0.04 0.00 -0.01 0.00 0.00 57.90 57.76 1whh n TYR 76 Cb 0.52 0.06 0.01 0.00 -0.02 0.00 0.00 39.34 39.91 1whh n TYR 76 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 176.86 175.26 1whh s PHE 77 N -1.87 0.05 -0.23 -0.72 -0.71 -1.26 -4.75 117.98 108.48 1whh s PHE 77 Ca 0.00 -0.47 -0.12 0.00 -1.04 0.00 0.00 56.93 55.31 1whh s PHE 77 Cb 0.00 0.71 -0.05 0.00 -1.21 0.00 0.00 43.02 42.47 1whh s PHE 77 CO 0.00 -1.00 0.21 -0.08 -1.34 0.00 0.00 175.22 173.01 1whh s THR 78 N -2.36 5.33 0.05 -4.49 -1.32 -1.26 -4.51 115.64 107.07 1whh s THR 78 Ca 0.19 0.28 -0.15 0.00 -1.21 0.00 0.00 61.69 60.80 1whh s THR 78 Cb -0.03 -3.54 0.02 0.00 -1.51 0.00 0.00 72.50 67.44 1whh s THR 78 CO 0.06 0.32 0.34 0.00 -2.21 0.00 0.00 174.62 173.13 1whh s ALA 80 N -2.57 1.04 -0.21 0.00 0.00 -1.26 -4.75 121.76 114.01 1whh s ALA 80 Ca -0.05 -0.14 -0.36 0.00 0.00 0.00 0.00 51.96 51.42 1whh s ALA 80 Cb -0.01 -3.19 -0.12 0.00 0.00 0.00 0.00 23.12 19.80 1whh s ALA 80 CO -0.03 -2.76 1.94 -2.30 0.00 0.00 0.00 175.76 172.61 1whh n PRO 81 N -4.16 1.65 -3.03 0.00 -0.02 -1.26 -2.15 135.00 126.04 1whh n PRO 81 Ca 0.06 0.57 -0.13 0.00 -2.02 0.00 0.00 63.50 61.98 1whh n PRO 81 Cb 0.56 -2.50 0.06 0.00 -0.02 0.00 0.00 33.50 31.60 1whh n PRO 81 CO 0.00 0.00 0.00 -2.13 1.98 0.00 0.00 175.50 175.35 1whh n ARG 82 N 6.85 -2.75 0.00 -0.52 0.63 -1.25 -4.57 116.66 115.05 1whh n ARG 82 Ca 0.28 0.73 0.00 0.00 -0.92 0.00 0.00 57.85 57.95 1whh n ARG 82 Cb 0.25 -5.20 0.00 0.00 0.45 0.00 0.00 32.46 27.95 1whh n ARG 82 CO 0.00 0.00 0.00 0.72 -2.51 0.00 0.00 177.63 175.84 1whh n HIS 83 N -3.12 0.00 -1.91 -0.14 8.25 -0.91 0.82 115.22 118.21 1whh n HIS 83 Ca -0.10 0.00 -0.41 0.00 -0.26 0.00 0.00 57.72 56.95 1whh n HIS 83 Cb 0.61 0.12 -0.01 0.00 1.12 0.00 0.00 29.99 31.83 1whh n HIS 83 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 1whh s GLY 84 N -4.59 2.86 -0.13 -1.41 0.00 -1.18 -2.07 107.32 100.80 1whh s GLY 84 Ca 0.00 1.46 -0.05 0.00 0.00 0.00 0.00 44.72 46.13 1whh s GLY 84 CO 0.00 2.17 0.27 -1.34 0.00 0.00 0.00 173.10 174.20 1whh s VAL 85 N -0.97 -0.27 -0.27 1.40 -7.23 -0.64 -2.44 120.40 109.99 1whh s VAL 85 Ca 0.53 0.22 -0.10 0.00 -1.81 0.00 0.00 61.98 60.81 1whh s VAL 85 Cb -0.44 -0.44 -0.05 0.00 0.56 0.00 0.00 36.38 36.01 1whh s VAL 85 CO 0.57 0.09 0.17 -0.36 -0.31 0.00 0.00 175.10 175.26 1whh s PHE 86 N 1.95 3.22 0.00 2.82 0.08 -1.25 -3.21 117.98 121.60 1whh s PHE 86 Ca -0.03 0.08 -0.01 0.00 0.12 0.00 0.00 56.93 57.08 1whh s PHE 86 Cb -0.11 -2.34 -0.01 0.00 -0.57 0.00 0.00 43.02 39.99 1whh s PHE 86 CO -0.09 -0.13 0.01 0.00 -0.10 0.00 0.00 175.22 174.91 1whh s ALA 87 N 1.59 -0.01 0.38 5.36 0.00 -1.25 -4.92 121.76 122.90 1whh s ALA 87 Ca 0.07 -0.21 -0.27 0.00 0.00 0.00 0.00 51.96 51.55 1whh s ALA 87 Cb -0.15 0.05 -0.11 0.00 0.00 0.00 0.00 23.12 22.90 1whh s ALA 87 CO 0.09 -0.09 1.27 -2.30 0.00 0.00 0.00 175.76 174.73 1whh n PRO 88 N 2.34 2.02 -0.18 0.00 -0.02 -1.26 -3.53 135.00 134.36 1whh n PRO 88 Ca -0.18 0.71 -0.03 0.00 -2.02 0.00 0.00 63.50 61.99 1whh n PRO 88 Cb 0.58 -2.34 0.04 0.00 -0.02 0.00 0.00 33.50 31.75 1whh n PRO 88 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1whh h ALA 89 N 2.31 0.27 -0.19 3.55 0.00 -1.89 1.43 119.26 124.74 1whh h ALA 89 Ca -0.47 0.21 0.06 0.00 0.00 0.00 0.00 54.91 54.70 1whh h ALA 89 Cb 1.29 0.51 -0.01 0.00 0.00 0.00 0.00 17.79 19.59 1whh h ALA 89 CO 0.61 -0.49 0.25 0.77 0.00 0.00 0.00 179.25 180.39 1whh h SER 90 N -0.05 0.00 0.95 0.00 0.02 -1.96 0.92 113.55 113.43 1whh h SER 90 Ca 0.26 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.21 1whh h SER 90 Cb 0.46 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.00 1whh h SER 90 CO -0.61 0.00 -0.58 0.03 -1.14 0.00 0.00 176.83 174.53 1whh h ARG 91 N 0.00 0.00 -6.03 3.45 3.08 0.15 -3.46 114.38 111.57 1whh h ARG 91 Ca 0.09 0.00 -0.65 0.00 0.07 0.00 0.00 59.98 59.49 1whh h ARG 91 Cb 0.59 0.00 -0.10 0.00 0.08 0.00 0.00 29.97 30.54 1whh h ARG 91 CO -0.00 0.00 -0.58 0.42 -1.07 0.00 0.00 179.97 178.74 1whh s ILE 92 N -3.18 4.68 0.55 2.04 1.01 0.32 -0.05 121.20 126.57 1whh s ILE 92 Ca 0.06 -0.46 0.03 0.00 0.00 0.00 0.00 60.65 60.28 1whh s ILE 92 Cb 0.13 -3.15 0.03 0.00 0.01 0.00 0.00 42.46 39.47 1whh s ILE 92 CO 0.71 0.33 0.21 0.00 0.00 0.00 0.00 174.94 176.19 1whh n GLN 93 N 1.11 0.69 -4.70 2.79 3.00 0.09 -4.86 117.38 115.50 1whh n GLN 93 Ca -0.13 -3.68 -0.25 0.00 -0.01 0.00 0.00 57.00 52.94 1whh n GLN 93 Cb 0.53 0.70 -0.15 0.00 0.00 0.00 0.00 30.24 31.32 1whh n GLN 93 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.06 177.56 1whh s ARG 94 N -4.11 1.35 -0.03 -1.09 3.52 -1.26 -1.77 118.95 115.56 1whh s ARG 94 Ca 0.16 -0.78 0.01 0.00 -0.13 0.00 0.00 55.73 54.98 1whh s ARG 94 Cb -0.01 -1.38 -0.02 0.00 -1.56 0.00 0.00 34.95 31.97 1whh s ARG 94 CO 0.10 0.36 -0.02 -0.89 -0.81 0.00 0.00 175.30 174.05 1whh n ILE 95 N 2.20 0.19 -0.99 4.11 -0.00 -1.17 -4.83 119.36 118.87 1whh n ILE 95 Ca -0.16 -0.08 -0.36 0.00 -0.00 0.00 0.00 62.75 62.14 1whh n ILE 95 Cb 0.54 -0.69 -0.05 0.00 -0.00 0.00 0.00 39.64 39.44 1whh n ILE 95 CO 0.00 0.00 0.00 0.61 -0.00 0.00 0.00 176.55 177.16 1whh n GLY 96 N 3.22 2.66 3.62 7.39 0.00 -1.26 -4.84 105.19 115.99 1whh n GLY 96 Ca -0.06 -1.11 -0.28 0.00 0.00 0.00 0.00 46.02 44.57 1whh n GLY 96 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1whh s SER 97 N 4.59 3.81 -0.43 1.61 0.01 -1.26 -4.97 113.70 117.07 1whh s SER 97 Ca 0.51 -1.40 0.10 0.00 1.31 0.00 0.00 55.95 56.47 1whh s SER 97 Cb 0.13 -0.29 0.33 0.00 0.21 0.00 0.00 66.02 66.40 1whh s SER 97 CO 0.08 -0.50 0.75 0.61 0.41 0.00 0.00 173.24 174.59 1whh n GLY 98 N -0.98 4.03 0.35 3.44 0.00 -1.26 -4.93 105.19 105.84 1whh n GLY 98 Ca -0.06 -1.98 0.06 0.00 0.00 0.00 0.00 46.02 44.04 1whh n GLY 98 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 1whh h PRO 99 N 3.18 0.76 0.00 1.61 0.11 -1.98 -3.44 132.00 132.23 1whh h PRO 99 Ca 0.11 -0.05 -0.30 0.00 0.11 0.00 0.00 66.00 65.88 1whh h PRO 99 Cb 0.84 -0.17 -0.01 0.00 0.11 0.00 0.00 31.00 31.77 1whh h PRO 99 CO 0.58 0.50 -0.10 -1.13 -0.21 0.00 0.00 178.00 177.64 1whh n SER 100 N -4.48 1.60 -4.76 -2.05 3.41 -1.26 -5.10 113.62 100.98 1whh n SER 100 Ca 0.11 -1.96 -0.40 0.00 -0.26 0.00 0.00 58.87 56.36 1whh n SER 100 Cb 0.23 -0.12 -0.06 0.00 -0.26 0.00 0.00 64.21 64.00 1whh n SER 100 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1whh s SER 101 N -2.89 7.40 0.00 4.04 0.01 -1.26 -5.21 113.70 115.79 1whh s SER 101 Ca 0.25 1.66 0.30 0.00 1.31 0.00 0.00 55.95 59.47 1whh s SER 101 Cb -0.02 -2.51 1.52 0.00 0.21 0.00 0.00 66.02 65.22 1whh s SER 101 CO 0.16 0.15 2.01 0.61 0.41 0.00 0.00 173.24 176.58