#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 0.51 0.20 1.61 0.01 -1.26 -5.08 113.70 109.69 1whh s SER 2 Ca 0.00 -1.10 0.00 0.00 1.31 0.00 0.00 55.95 56.16 1whh s SER 2 Cb 0.00 0.23 0.00 0.00 0.21 0.00 0.00 66.02 66.46 1whh s SER 2 CO 0.00 -0.64 0.00 -1.20 0.41 0.00 0.00 173.24 171.81 1whh n SER 3 N -0.01 0.13 0.00 2.44 7.64 -1.26 -5.17 113.62 117.39 1whh n SER 3 Ca -0.10 0.33 0.00 0.00 1.01 0.00 0.00 58.87 60.11 1whh n SER 3 Cb 0.62 0.18 0.00 0.00 -1.01 0.00 0.00 64.21 64.00 1whh n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1whh n GLY 4 N 2.01 0.10 2.41 0.23 0.00 -1.26 -5.09 105.19 103.59 1whh n GLY 4 Ca 0.00 -1.48 -0.13 0.00 0.00 0.00 0.00 46.02 44.41 1whh n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1whh n SER 5 N -0.51 1.52 -2.57 1.61 7.64 -1.26 -4.95 113.62 115.11 1whh n SER 5 Ca 0.00 -2.01 -0.06 0.00 1.01 0.00 0.00 58.87 57.81 1whh n SER 5 Cb 0.00 -0.20 -0.05 0.00 -1.01 0.00 0.00 64.21 62.95 1whh n SER 5 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1whh n SER 6 N -2.40 -0.24 -3.15 6.43 7.64 -1.26 -5.06 113.62 115.57 1whh n SER 6 Ca 0.07 1.32 0.04 0.00 1.01 0.00 0.00 58.87 61.31 1whh n SER 6 Cb 0.38 -5.18 -0.00 0.00 -1.01 0.00 0.00 64.21 58.39 1whh n SER 6 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1whh s GLY 7 N -0.65 -1.14 0.64 0.23 0.00 -1.26 -5.17 107.32 99.97 1whh s GLY 7 Ca -0.29 1.42 0.01 0.00 0.00 0.00 0.00 44.72 45.86 1whh s GLY 7 CO 0.78 3.75 0.88 0.28 0.00 0.00 0.00 173.10 178.79 1whh n LYS 8 N 5.36 0.05 -3.04 2.90 4.01 -1.26 -5.07 118.16 121.11 1whh n LYS 8 Ca 0.05 -2.50 -0.23 0.00 -0.51 0.00 0.00 58.31 55.12 1whh n LYS 8 Cb 0.54 -0.55 -0.04 0.00 -0.51 0.00 0.00 35.03 34.48 1whh n LYS 8 CO 0.00 0.00 0.00 0.43 -1.11 0.00 0.00 177.40 176.72 1whh n SER 9 N -2.85 2.95 -2.72 4.39 7.64 -1.26 -5.10 113.62 116.67 1whh n SER 9 Ca 0.15 -3.40 0.00 0.00 1.01 0.00 0.00 58.87 56.63 1whh n SER 9 Cb 0.53 -0.58 0.00 0.00 -1.01 0.00 0.00 64.21 63.15 1whh n SER 9 CO 0.00 0.00 0.00 -0.81 -3.01 0.00 0.00 175.04 171.22 1whh n PRO 10 N -0.03 -0.65 -3.59 1.43 -0.04 -1.26 -5.00 135.00 125.86 1whh n PRO 10 Ca 0.28 0.00 -0.40 0.00 -0.04 0.00 0.00 63.50 63.35 1whh n PRO 10 Cb 0.51 0.00 -0.11 0.00 -0.04 0.00 0.00 33.50 33.85 1whh n PRO 10 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 1whh s SER 11 N -1.53 5.77 -0.08 3.54 0.01 -1.26 -5.06 113.70 115.10 1whh s SER 11 Ca 0.00 -0.62 -0.18 0.00 1.31 0.00 0.00 55.95 56.46 1whh s SER 11 Cb 0.00 -2.06 0.04 0.00 0.21 0.00 0.00 66.02 64.21 1whh s SER 11 CO 0.00 -0.26 0.43 -0.44 0.41 0.00 0.00 173.24 173.38 1whh s SER 12 N 1.64 -0.38 -0.84 2.44 0.01 -1.26 -5.08 113.70 110.22 1whh s SER 12 Ca 0.05 0.51 -0.21 0.00 1.31 0.00 0.00 55.95 57.61 1whh s SER 12 Cb -0.18 0.59 -0.20 0.00 0.21 0.00 0.00 66.02 66.44 1whh s SER 12 CO 0.08 -0.36 2.35 -2.65 0.41 0.00 0.00 173.24 173.06 1whh n PRO 13 N 1.81 0.40 -3.58 12.44 -0.02 -1.26 -4.84 135.00 139.95 1whh n PRO 13 Ca -0.18 -0.50 -0.25 0.00 -2.02 0.00 0.00 63.50 60.55 1whh n PRO 13 Cb 0.56 -2.77 -0.16 0.00 -0.02 0.00 0.00 33.50 31.12 1whh n PRO 13 CO 0.00 0.00 0.00 -1.12 1.98 0.00 0.00 175.50 176.36 1whh s SER 14 N 7.57 2.36 -0.30 2.55 0.01 -1.26 -5.08 113.70 119.56 1whh s SER 14 Ca 1.07 -0.66 -0.18 0.00 1.31 0.00 0.00 55.95 57.49 1whh s SER 14 Cb -0.40 -0.15 0.19 0.00 0.21 0.00 0.00 66.02 65.88 1whh s SER 14 CO 0.26 -0.36 1.22 -0.22 0.41 0.00 0.00 173.24 174.55 1whh s LEU 15 N 2.17 -0.18 0.00 2.44 2.96 -1.26 -5.02 118.68 119.78 1whh s LEU 15 Ca 0.04 0.25 0.00 0.00 -0.22 0.00 0.00 54.13 54.20 1whh s LEU 15 Cb -0.16 1.21 0.00 0.00 0.50 0.00 0.00 46.19 47.74 1whh s LEU 15 CO -0.14 -0.04 0.00 0.61 -1.32 0.00 0.00 176.35 175.46 1whh n GLY 16 N 4.42 1.48 5.20 7.98 0.00 -1.26 -4.86 105.19 118.16 1whh n GLY 16 Ca -0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.94 1whh n GLY 16 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1whh n SER 17 N 2.92 0.00 -3.10 1.61 7.64 -1.26 -3.87 113.62 117.56 1whh n SER 17 Ca 0.00 0.00 0.02 0.00 1.01 0.00 0.00 58.87 59.90 1whh n SER 17 Cb 0.00 0.00 -0.00 0.00 -1.01 0.00 0.00 64.21 63.20 1whh n SER 17 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1whh s LEU 18 N 0.00 -1.20 -0.10 -3.43 1.43 -1.26 -5.15 118.68 108.97 1whh s LEU 18 Ca 0.00 -0.42 -0.05 0.00 -1.03 0.00 0.00 54.13 52.63 1whh s LEU 18 Cb 0.00 1.58 0.05 0.00 0.03 0.00 0.00 46.19 47.85 1whh s LEU 18 CO 0.00 -0.15 0.22 -1.58 0.23 0.00 0.00 176.35 175.07 1whh s GLN 19 N 2.12 0.16 -0.21 1.70 -0.44 -1.25 -5.05 119.66 116.69 1whh s GLN 19 Ca 0.16 0.54 -0.10 0.00 -2.50 0.00 0.00 55.36 53.45 1whh s GLN 19 Cb -0.03 -0.13 -0.09 0.00 -1.64 0.00 0.00 33.01 31.11 1whh s GLN 19 CO -0.13 -0.19 -0.27 1.04 0.50 0.00 0.00 175.29 176.24 1whh n GLN 20 N 4.46 0.46 -3.05 1.67 1.13 -1.26 -5.02 117.38 115.77 1whh n GLN 20 Ca -0.21 0.20 -0.22 0.00 -1.94 0.00 0.00 57.00 54.82 1whh n GLN 20 Cb 0.52 -1.27 0.04 0.00 0.11 0.00 0.00 30.24 29.64 1whh n GLN 20 CO 0.00 0.00 0.00 -2.13 -1.44 0.00 0.00 177.06 173.49 1whh n ARG 21 N -3.91 -5.05 0.22 -1.09 0.63 -1.26 -4.73 116.66 101.47 1whh n ARG 21 Ca -0.42 0.87 0.00 0.00 -0.92 0.00 0.00 57.85 57.38 1whh n ARG 21 Cb 0.80 -5.66 0.00 0.00 0.45 0.00 0.00 32.46 28.05 1whh n ARG 21 CO 0.00 0.00 0.00 -1.91 -2.51 0.00 0.00 177.63 173.21 1whh n GLU 22 N -4.00 0.00 0.00 -0.14 4.07 -1.26 -5.18 120.64 114.13 1whh n GLU 22 Ca -0.10 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.00 1whh n GLU 22 Cb 0.61 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.99 1whh n GLU 22 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 1whh n GLY 23 N -0.88 1.85 0.00 8.31 0.00 -1.26 -5.14 105.19 108.06 1whh n GLY 23 Ca 0.00 -1.95 0.00 0.00 0.00 0.00 0.00 46.02 44.07 1whh n GLY 23 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1whh n ALA 24 N 1.89 0.00 0.02 4.61 0.00 -1.26 -5.04 120.51 120.72 1whh n ALA 24 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1whh n ALA 24 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1whh n ALA 24 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1whh n LYS 25 N 0.00 0.00 -3.92 0.00 5.02 -1.26 -5.03 118.16 112.96 1whh n LYS 25 Ca 0.00 0.00 -0.25 0.00 -2.02 0.00 0.00 58.31 56.04 1whh n LYS 25 Cb 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 35.03 34.98 1whh n LYS 25 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1whh n ALA 26 N -2.59 0.50 -4.13 7.82 0.00 -1.26 -5.00 120.51 115.85 1whh n ALA 26 Ca 0.00 -1.88 -0.19 0.00 0.00 0.00 0.00 53.44 51.36 1whh n ALA 26 Cb 0.00 0.93 -0.06 0.00 0.00 0.00 0.00 19.45 20.32 1whh n ALA 26 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1whh n GLU 27 N -1.26 0.47 -2.03 0.00 -0.58 -1.26 -5.12 120.64 110.86 1whh n GLU 27 Ca -0.11 -3.01 -0.42 0.00 -0.42 0.00 0.00 57.16 53.20 1whh n GLU 27 Cb 0.53 2.58 -0.03 0.00 -0.57 0.00 0.00 31.44 33.95 1whh n GLU 27 CO 0.00 0.00 0.00 0.08 -0.48 0.00 0.00 177.13 176.73 1whh s VAL 28 N -3.14 3.39 0.00 2.62 1.01 -1.26 -3.24 120.40 119.78 1whh s VAL 28 Ca 0.35 0.71 0.00 0.00 0.00 0.00 0.00 61.98 63.04 1whh s VAL 28 Cb 0.01 -3.46 0.00 0.00 0.00 0.00 0.00 36.38 32.93 1whh s VAL 28 CO 0.25 -0.02 0.00 0.61 0.00 0.00 0.00 175.10 175.93 1whh n GLY 29 N 3.96 0.64 3.07 4.51 0.00 0.69 -5.02 105.19 113.04 1whh n GLY 29 Ca 0.16 -0.42 -0.13 0.00 0.00 0.00 0.00 46.02 45.63 1whh n GLY 29 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1whh s ASP 30 N -2.62 -0.24 0.36 1.61 -1.08 -1.20 -4.96 116.67 108.55 1whh s ASP 30 Ca 0.00 0.47 -0.28 0.00 -0.52 0.00 0.00 52.55 52.22 1whh s ASP 30 Cb 0.00 0.41 -0.11 0.00 -1.46 0.00 0.00 42.92 41.76 1whh s ASP 30 CO 0.00 -0.13 1.51 -1.10 0.52 0.00 0.00 175.17 175.97 1whh s GLN 31 N 0.77 4.10 0.30 4.34 -0.21 -1.26 -2.63 119.66 125.08 1whh s GLN 31 Ca -0.05 2.58 -0.01 0.00 0.02 0.00 0.00 55.36 57.90 1whh s GLN 31 Cb -0.07 -2.97 -0.01 0.00 1.00 0.00 0.00 33.01 30.96 1whh s GLN 31 CO -0.05 -0.56 0.37 0.14 -2.12 0.00 0.00 175.29 173.07 1whh s VAL 32 N -0.94 0.00 -0.30 1.09 -7.23 0.22 -2.82 120.40 110.41 1whh s VAL 32 Ca 0.54 -1.74 -0.02 0.00 -1.81 0.00 0.00 61.98 58.96 1whh s VAL 32 Cb -0.47 -2.53 0.10 0.00 0.56 0.00 0.00 36.38 34.04 1whh s VAL 32 CO 0.61 0.00 0.11 -0.22 -0.31 0.00 0.00 175.10 175.29 1whh s LEU 33 N -3.23 1.70 0.05 1.32 2.96 0.12 -0.93 118.68 120.68 1whh s LEU 33 Ca 0.33 -1.53 -0.31 0.00 -0.22 0.00 0.00 54.13 52.41 1whh s LEU 33 Cb 0.02 -0.70 -0.07 0.00 0.50 0.00 0.00 46.19 45.94 1whh s LEU 33 CO 0.19 -0.42 1.44 -0.69 -1.32 0.00 0.00 176.35 175.55 1whh s VAL 34 N 1.77 3.46 -1.71 1.68 1.01 0.14 -0.88 120.40 125.88 1whh s VAL 34 Ca 0.10 0.93 0.00 0.00 0.00 0.00 0.00 61.98 63.01 1whh s VAL 34 Cb -0.17 -3.60 0.00 0.00 0.00 0.00 0.00 36.38 32.61 1whh s VAL 34 CO -0.29 0.02 0.00 0.00 0.00 0.00 0.00 175.10 174.83 1whh n ALA 35 N 4.99 -0.49 -3.11 5.51 0.00 -0.38 -1.58 120.51 125.46 1whh n ALA 35 Ca 0.13 0.21 -0.22 0.00 0.00 0.00 0.00 53.44 53.56 1whh n ALA 35 Cb 0.43 -1.89 0.02 0.00 0.00 0.00 0.00 19.45 18.01 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 -0.66 -0.51 2.02 0.00 0.00 -1.06 -4.74 105.19 100.24 1whh n GLY 36 Ca -0.20 0.11 0.00 0.00 0.00 0.00 0.00 46.02 45.93 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 -3.88 0.00 -2.27 1.61 6.02 -0.61 -5.06 117.38 113.19 1whh n GLN 37 Ca -0.08 0.00 -0.42 0.00 -0.01 0.00 0.00 57.00 56.49 1whh n GLN 37 Cb 0.60 0.00 -0.03 0.00 1.02 0.00 0.00 30.24 31.83 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 -1.17 3.31 0.05 -1.09 1.02 -0.79 -4.83 119.74 116.24 1whh s LYS 38 Ca 0.00 0.78 -0.24 0.00 0.02 0.00 0.00 55.97 56.53 1whh s LYS 38 Cb 0.00 -4.14 -0.06 0.00 -0.52 0.00 0.00 37.83 33.12 1whh s LYS 38 CO 0.00 -1.90 0.75 -1.14 -0.92 0.00 0.00 175.35 172.14 1whh s GLN 39 N 5.53 4.48 0.02 1.68 -0.44 -1.26 0.25 119.66 129.92 1whh s GLN 39 Ca 0.61 1.03 -0.01 0.00 -2.50 0.00 0.00 55.36 54.50 1whh s GLN 39 Cb -0.14 -3.35 0.00 0.00 -1.64 0.00 0.00 33.01 27.88 1whh s GLN 39 CO 0.28 0.31 0.03 0.41 0.50 0.00 0.00 175.29 176.83 1whh n GLY 40 N 2.34 2.16 3.09 2.59 0.00 -0.10 -4.80 105.19 110.47 1whh n GLY 40 Ca -0.03 -1.09 -0.26 0.00 0.00 0.00 0.00 46.02 44.64 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 -2.86 1.39 -0.04 -0.61 1.01 -1.24 0.69 121.20 119.53 1whh s ILE 41 Ca 0.01 -0.64 -0.30 0.00 0.00 0.00 0.00 60.65 59.72 1whh s ILE 41 Cb -0.00 -1.23 -0.06 0.00 0.01 0.00 0.00 42.46 41.18 1whh s ILE 41 CO 0.01 0.41 1.73 -0.69 0.00 0.00 0.00 174.94 176.39 1whh s VAL 42 N 0.42 3.46 -0.17 2.92 1.01 -1.08 -2.33 120.40 124.64 1whh s VAL 42 Ca -0.12 0.55 0.12 0.00 0.00 0.00 0.00 61.98 62.53 1whh s VAL 42 Cb -0.15 -3.36 -0.19 0.00 0.00 0.00 0.00 36.38 32.68 1whh s VAL 42 CO 0.04 -0.06 0.02 0.54 0.00 0.00 0.00 175.10 175.65 1whh n ARG 43 N 7.25 1.25 -3.63 2.72 5.12 -1.14 -0.22 116.66 128.01 1whh n ARG 43 Ca 0.18 0.01 -0.17 0.00 -1.93 0.00 0.00 57.85 55.94 1whh n ARG 43 Cb 0.42 -1.41 -0.15 0.00 -1.16 0.00 0.00 32.46 30.16 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 -2.39 -0.19 -0.10 -1.55 5.36 -1.23 -4.85 117.98 113.03 1whh s PHE 44 Ca -0.11 0.51 0.01 0.00 -0.96 0.00 0.00 56.93 56.38 1whh s PHE 44 Cb 0.05 -0.29 -0.02 0.00 -0.34 0.00 0.00 43.02 42.42 1whh s PHE 44 CO 0.63 -0.35 -0.12 -0.47 -1.46 0.00 0.00 175.22 173.45 1whh s TYR 45 N 2.30 2.82 0.00 10.12 5.04 -1.26 0.89 117.35 137.25 1whh s TYR 45 Ca 0.04 -0.40 0.00 0.00 -2.44 0.00 0.00 57.07 54.27 1whh s TYR 45 Cb -0.13 -1.78 0.00 0.00 0.35 0.00 0.00 41.96 40.40 1whh s TYR 45 CO -0.07 -0.02 0.00 0.41 -1.34 0.00 0.00 175.55 174.52 1whh n GLY 46 N 3.05 1.05 3.66 8.97 0.00 -1.07 -5.03 105.19 115.82 1whh n GLY 46 Ca -0.18 -1.39 -0.31 0.00 0.00 0.00 0.00 46.02 44.14 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 -1.86 0.85 0.44 1.61 -0.14 -1.26 -2.62 119.74 116.76 1whh s LYS 47 Ca 0.00 1.53 0.02 0.00 -1.36 0.00 0.00 55.97 56.16 1whh s LYS 47 Cb 0.00 -1.71 -0.01 0.00 -1.68 0.00 0.00 37.83 34.43 1whh s LYS 47 CO 0.00 -2.74 0.06 0.25 -0.76 0.00 0.00 175.35 172.16 1whh n THR 48 N -4.31 0.00 -0.07 2.17 -2.24 -1.25 -4.85 114.28 103.73 1whh n THR 48 Ca 0.11 -2.27 -0.09 0.00 -2.27 0.00 0.00 64.05 59.54 1whh n THR 48 Cb 0.52 0.62 -0.09 0.00 -2.10 0.00 0.00 70.33 69.28 1whh n THR 48 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1whh n ASP 49 N -1.41 2.31 0.15 3.42 -0.08 -1.26 -4.51 116.55 115.17 1whh n ASP 49 Ca -0.13 -0.04 0.04 0.00 -1.51 0.00 0.00 54.79 53.14 1whh n ASP 49 Cb 0.60 0.30 0.45 0.00 2.34 0.00 0.00 41.12 44.81 1whh n ASP 49 CO 0.00 0.00 0.00 2.19 0.12 0.00 0.00 177.20 179.51 1whh h PHE 50 N 0.00 0.18 -2.36 -0.67 -5.15 -1.98 -3.44 116.94 103.52 1whh h PHE 50 Ca -0.35 -0.01 -0.08 0.00 -0.20 0.00 0.00 57.97 57.33 1whh h PHE 50 Cb 1.67 -0.05 -0.20 0.00 0.22 0.00 0.00 35.95 37.59 1whh h PHE 50 CO 0.01 0.28 0.01 0.00 -2.00 0.00 0.00 178.31 176.61 1whh s ALA 51 N -4.80 -1.42 0.81 12.09 0.00 -1.26 -5.17 121.76 122.00 1whh s ALA 51 Ca -0.05 1.09 -0.11 0.00 0.00 0.00 0.00 51.96 52.89 1whh s ALA 51 Cb 0.16 -0.15 0.08 0.00 0.00 0.00 0.00 23.12 23.20 1whh s ALA 51 CO 0.72 -0.32 1.09 -1.25 0.00 0.00 0.00 175.76 175.99 1whh s PRO 52 N -0.96 1.97 0.00 0.00 0.04 -1.26 -4.01 135.00 130.79 1whh s PRO 52 Ca -0.10 0.92 0.00 0.00 0.04 0.00 0.00 61.00 61.86 1whh s PRO 52 Cb -0.02 -1.88 0.00 0.00 0.04 0.00 0.00 34.50 32.63 1whh s PRO 52 CO 0.07 -1.77 0.00 0.41 0.04 0.00 0.00 177.00 175.75 1whh n GLY 53 N -1.46 0.73 3.51 0.56 0.00 -1.26 -4.92 105.19 102.35 1whh n GLY 53 Ca 0.08 -2.11 -0.42 0.00 0.00 0.00 0.00 46.02 43.57 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 -1.26 3.19 0.28 1.61 1.51 -1.26 -3.75 117.35 117.67 1whh s TYR 54 Ca 0.00 -0.24 0.08 0.00 -1.01 0.00 0.00 57.07 55.89 1whh s TYR 54 Cb 0.00 -2.77 -0.04 0.00 -0.11 0.00 0.00 41.96 39.05 1whh s TYR 54 CO 0.00 -0.57 0.18 -1.58 -1.11 0.00 0.00 175.55 172.46 1whh s TRP 55 N 2.04 2.94 -0.19 2.71 0.52 -1.08 -4.27 118.94 121.61 1whh s TRP 55 Ca 0.11 -0.21 -0.02 0.00 0.02 0.00 0.00 56.10 56.00 1whh s TRP 55 Cb -0.17 -1.48 -0.01 0.00 -1.15 0.00 0.00 33.47 30.66 1whh s TRP 55 CO 0.12 0.44 -0.09 0.71 0.02 0.00 0.00 176.95 178.16 1whh s TYR 56 N -2.24 2.90 -1.07 -1.98 1.51 -1.23 -2.59 117.35 112.65 1whh s TYR 56 Ca 0.35 -0.97 -0.07 0.00 -1.01 0.00 0.00 57.07 55.37 1whh s TYR 56 Cb -0.06 -2.01 -0.05 0.00 -0.11 0.00 0.00 41.96 39.72 1whh s TYR 56 CO 0.24 -0.50 2.92 0.41 -1.11 0.00 0.00 175.55 177.51 1whh n GLY 57 N 4.45 4.28 3.76 0.71 0.00 0.26 -3.77 105.19 114.88 1whh n GLY 57 Ca -0.19 -1.64 -0.41 0.00 0.00 0.00 0.00 46.02 43.78 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 0.45 2.93 -0.09 -0.61 1.01 -1.19 -2.88 121.20 120.82 1whh s ILE 58 Ca 0.64 0.87 -0.05 0.00 0.00 0.00 0.00 60.65 62.10 1whh s ILE 58 Cb 0.24 -3.55 -0.04 0.00 0.01 0.00 0.00 42.46 39.11 1whh s ILE 58 CO -0.08 0.18 0.12 -0.70 0.00 0.00 0.00 174.94 174.46 1whh s GLU 59 N -1.16 3.34 0.54 2.79 -6.30 -0.98 -0.83 118.70 116.10 1whh s GLU 59 Ca 0.52 -0.23 0.06 0.00 -2.50 0.00 0.00 54.97 52.81 1whh s GLU 59 Cb -0.38 -3.09 0.06 0.00 0.00 0.00 0.00 34.13 30.72 1whh s GLU 59 CO 0.47 0.74 0.74 -0.51 0.02 0.00 0.00 175.26 176.72 1whh s LEU 60 N -1.23 3.30 -0.19 2.70 1.43 0.30 -3.61 118.68 121.38 1whh s LEU 60 Ca 0.18 -0.50 0.15 0.00 -1.03 0.00 0.00 54.13 52.93 1whh s LEU 60 Cb -0.12 -2.23 -0.22 0.00 0.03 0.00 0.00 46.19 43.64 1whh s LEU 60 CO 0.07 -1.18 0.04 -0.67 0.23 0.00 0.00 176.35 174.84 1whh n ASP 61 N -2.21 0.55 -4.83 2.29 2.03 -1.26 -4.84 116.55 108.28 1whh n ASP 61 Ca 0.12 -0.01 -0.28 0.00 0.52 0.00 0.00 54.79 55.14 1whh n ASP 61 Cb 0.60 0.84 -0.05 0.00 -0.72 0.00 0.00 41.12 41.79 1whh n ASP 61 CO 0.00 0.00 0.00 -1.10 -1.92 0.00 0.00 177.20 174.18 1whh s GLN 62 N -2.45 3.03 -1.07 -0.67 -0.21 -1.26 -5.01 119.66 112.02 1whh s GLN 62 Ca -0.11 -0.74 -0.13 0.00 0.02 0.00 0.00 55.36 54.39 1whh s GLN 62 Cb 0.06 -2.76 -0.08 0.00 1.00 0.00 0.00 33.01 31.24 1whh s GLN 62 CO 0.75 0.52 2.19 -0.35 -2.12 0.00 0.00 175.29 176.28 1whh n PRO 63 N -0.11 2.27 -2.67 2.91 -0.04 -1.25 -4.17 135.00 131.94 1whh n PRO 63 Ca -0.08 -1.92 -0.01 0.00 -0.04 0.00 0.00 63.50 61.46 1whh n PRO 63 Cb 0.53 -2.82 0.08 0.00 -0.04 0.00 0.00 33.50 31.25 1whh n PRO 63 CO 0.00 0.00 0.00 -2.37 -0.04 0.00 0.00 175.50 173.09 1whh n THR 64 N 4.90 0.67 0.00 0.52 5.66 0.27 -4.89 114.28 121.41 1whh n THR 64 Ca 0.53 -1.99 0.00 0.00 -3.05 0.00 0.00 64.05 59.54 1whh n THR 64 Cb 0.29 1.15 0.00 0.00 -1.55 0.00 0.00 70.33 70.22 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 -0.94 1.59 0.53 1.09 0.00 0.02 -4.95 105.19 102.53 1whh n GLY 65 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.98 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 -4.51 1.61 5.02 -1.16 -4.94 118.16 114.18 1whh n LYS 66 Ca 0.00 0.00 -0.24 0.00 -2.02 0.00 0.00 58.31 56.05 1whh n LYS 66 Cb 0.00 0.00 -0.11 0.00 -0.02 0.00 0.00 35.03 34.90 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 -1.47 2.14 -0.82 2.13 -3.43 -1.21 -4.96 115.29 107.67 1whh s HIS 67 Ca 0.00 -0.87 -0.01 0.00 -0.80 0.00 0.00 55.06 53.38 1whh s HIS 67 Cb 0.00 -1.44 0.35 0.00 -1.43 0.00 0.00 32.58 30.06 1whh s HIS 67 CO 0.00 0.14 1.82 -3.47 -2.00 0.00 0.00 174.74 171.24 1whh n ASP 68 N -0.80 7.00 0.00 7.38 -0.08 -1.26 -3.37 116.55 125.43 1whh n ASP 68 Ca -0.03 -3.79 0.00 0.00 -1.51 0.00 0.00 54.79 49.46 1whh n ASP 68 Cb 0.67 -0.99 0.00 0.00 2.34 0.00 0.00 41.12 43.14 1whh n ASP 68 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1whh n GLY 69 N -0.43 2.12 3.87 0.27 0.00 -1.26 -4.86 105.19 104.89 1whh n GLY 69 Ca 0.50 -0.32 -0.31 0.00 0.00 0.00 0.00 46.02 45.89 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 -2.26 6.55 -0.10 1.61 1.04 -1.26 -4.14 113.70 115.14 1whh s SER 70 Ca 0.00 1.26 0.00 0.00 0.48 0.00 0.00 55.95 57.69 1whh s SER 70 Cb 0.00 -2.38 0.02 0.00 0.10 0.00 0.00 66.02 63.77 1whh s SER 70 CO 0.00 -0.46 -0.09 -0.69 0.98 0.00 0.00 173.24 172.99 1whh s VAL 71 N -2.45 1.05 -1.73 5.02 1.01 0.24 -4.75 120.40 118.79 1whh s VAL 71 Ca 0.53 -0.34 -0.00 0.00 0.00 0.00 0.00 61.98 62.18 1whh s VAL 71 Cb -0.10 -1.04 0.00 0.00 0.00 0.00 0.00 36.38 35.24 1whh s VAL 71 CO 0.31 0.36 0.00 0.49 0.00 0.00 0.00 175.10 176.27 1whh n PHE 72 N 4.64 -0.97 0.00 5.22 3.72 -1.26 -1.57 117.46 127.24 1whh n PHE 72 Ca -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.25 1whh n PHE 72 Cb 0.50 -3.89 0.00 0.00 -0.94 0.00 0.00 39.48 35.15 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 -1.02 2.91 3.67 1.37 0.00 -1.26 -5.02 105.19 105.84 1whh n GLY 73 Ca -0.24 -0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.35 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 -2.47 4.67 0.08 1.61 1.01 -0.61 -5.01 120.40 119.69 1whh s VAL 74 Ca 0.00 1.98 -0.14 0.00 0.00 0.00 0.00 61.98 63.82 1whh s VAL 74 Cb 0.00 -4.27 -0.06 0.00 0.00 0.00 0.00 36.38 32.04 1whh s VAL 74 CO 0.00 -0.09 0.48 -0.60 0.00 0.00 0.00 175.10 174.89 1whh s ARG 75 N 2.66 3.94 -0.02 2.72 3.52 -1.26 0.81 118.95 131.32 1whh s ARG 75 Ca 0.47 0.43 -0.00 0.00 -0.13 0.00 0.00 55.73 56.50 1whh s ARG 75 Cb -0.17 -3.07 -0.01 0.00 -1.56 0.00 0.00 34.95 30.14 1whh s ARG 75 CO 0.13 0.58 -0.02 0.66 -0.81 0.00 0.00 175.30 175.84 1whh n TYR 76 N 1.22 0.00 -3.50 5.12 4.02 -1.26 -4.96 117.16 117.81 1whh n TYR 76 Ca -0.09 0.00 -0.11 0.00 -0.01 0.00 0.00 57.90 57.69 1whh n TYR 76 Cb 0.52 -0.06 -0.02 0.00 -0.02 0.00 0.00 39.34 39.76 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 -2.03 -0.47 -0.20 -0.72 -0.71 -1.26 -4.82 117.98 107.77 1whh s PHE 77 Ca -0.02 0.22 -0.20 0.00 -1.04 0.00 0.00 56.93 55.89 1whh s PHE 77 Cb 0.01 0.58 -0.03 0.00 -1.21 0.00 0.00 43.02 42.37 1whh s PHE 77 CO 0.04 -0.90 0.60 0.99 -1.34 0.00 0.00 175.22 174.60 1whh s THR 78 N -3.75 5.04 0.28 -4.49 2.01 -1.26 -4.49 115.64 108.99 1whh s THR 78 Ca 0.03 1.12 0.01 0.00 0.31 0.00 0.00 61.69 63.16 1whh s THR 78 Cb -0.02 -3.92 -0.00 0.00 0.01 0.00 0.00 72.50 68.57 1whh s THR 78 CO -0.10 0.13 0.35 0.00 -0.69 0.00 0.00 174.62 174.31 1whh s ALA 80 N -2.74 3.68 -0.22 0.00 0.00 -1.26 -4.83 121.76 116.40 1whh s ALA 80 Ca 0.27 -1.00 -0.36 0.00 0.00 0.00 0.00 51.96 50.87 1whh s ALA 80 Cb -0.00 -2.22 -0.12 0.00 0.00 0.00 0.00 23.12 20.78 1whh s ALA 80 CO 0.19 -0.44 1.97 -2.30 0.00 0.00 0.00 175.76 175.18 1whh n PRO 81 N -2.16 1.59 -3.11 0.00 -0.02 -1.26 -2.15 135.00 127.89 1whh n PRO 81 Ca 0.02 0.54 -0.14 0.00 -2.02 0.00 0.00 63.50 61.90 1whh n PRO 81 Cb 0.58 -2.50 0.07 0.00 -0.02 0.00 0.00 33.50 31.62 1whh n PRO 81 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 1whh n ARG 82 N 6.99 -2.52 0.00 -0.52 1.74 -1.22 -4.50 116.66 116.64 1whh n ARG 82 Ca 0.30 0.79 0.00 0.00 -0.77 0.00 0.00 57.85 58.16 1whh n ARG 82 Cb 0.25 -5.44 0.00 0.00 -1.02 0.00 0.00 32.46 26.24 1whh n ARG 82 CO 0.00 0.00 0.00 0.72 -1.52 0.00 0.00 177.63 176.83 1whh n HIS 83 N -3.16 0.00 -2.09 -1.55 8.25 -0.92 -0.56 115.22 115.19 1whh n HIS 83 Ca -0.09 0.00 -0.37 0.00 -0.26 0.00 0.00 57.72 57.00 1whh n HIS 83 Cb 0.61 0.17 0.01 0.00 1.12 0.00 0.00 29.99 31.91 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 -4.64 2.78 -0.20 -1.41 0.00 -1.25 -0.54 107.32 102.05 1whh s GLY 84 Ca 0.00 1.03 -0.08 0.00 0.00 0.00 0.00 44.72 45.67 1whh s GLY 84 CO 0.00 1.48 0.45 -1.34 0.00 0.00 0.00 173.10 173.69 1whh s VAL 85 N -1.52 -0.48 -0.27 1.40 -7.23 -0.01 -3.00 120.40 109.29 1whh s VAL 85 Ca 0.69 0.13 -0.11 0.00 -1.81 0.00 0.00 61.98 60.88 1whh s VAL 85 Cb -0.31 -0.69 -0.05 0.00 0.56 0.00 0.00 36.38 35.88 1whh s VAL 85 CO 0.36 0.05 0.19 -0.36 -0.31 0.00 0.00 175.10 175.04 1whh s PHE 86 N 2.28 3.24 0.01 2.82 0.08 -1.25 -3.18 117.98 121.98 1whh s PHE 86 Ca -0.04 0.15 -0.01 0.00 0.12 0.00 0.00 56.93 57.15 1whh s PHE 86 Cb -0.11 -2.36 -0.01 0.00 -0.57 0.00 0.00 43.02 39.97 1whh s PHE 86 CO -0.14 -0.11 -0.00 0.00 -0.10 0.00 0.00 175.22 174.88 1whh s ALA 87 N 1.60 0.04 0.33 5.36 0.00 -1.25 -4.92 121.76 122.92 1whh s ALA 87 Ca 0.07 -0.38 -0.29 0.00 0.00 0.00 0.00 51.96 51.36 1whh s ALA 87 Cb -0.15 0.10 -0.12 0.00 0.00 0.00 0.00 23.12 22.95 1whh s ALA 87 CO 0.09 -0.12 1.44 -2.30 0.00 0.00 0.00 175.76 174.87 1whh n PRO 88 N 1.97 2.45 -0.17 0.00 -0.02 -1.26 -3.52 135.00 134.45 1whh n PRO 88 Ca -0.21 0.86 -0.04 0.00 -2.02 0.00 0.00 63.50 62.10 1whh n PRO 88 Cb 0.56 -2.55 0.03 0.00 -0.02 0.00 0.00 33.50 31.52 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 3.38 0.18 -0.18 3.55 0.00 -1.89 1.39 119.26 125.69 1whh h ALA 89 Ca -0.48 0.19 0.05 0.00 0.00 0.00 0.00 54.91 54.67 1whh h ALA 89 Cb 1.25 0.56 -0.01 0.00 0.00 0.00 0.00 17.79 19.59 1whh h ALA 89 CO 0.68 -0.54 0.25 1.03 0.00 0.00 0.00 179.25 180.67 1whh h SER 90 N -0.09 0.00 0.83 0.00 0.87 -1.95 0.91 113.55 114.12 1whh h SER 90 Ca 0.25 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.81 1whh h SER 90 Cb 0.48 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.44 1whh h SER 90 CO -0.59 0.00 -0.61 0.54 -0.53 0.00 0.00 176.83 175.64 1whh n ARG 91 N -3.61 0.26 -4.22 2.24 1.74 0.45 -4.89 116.66 108.64 1whh n ARG 91 Ca 0.02 0.08 -0.25 0.00 -0.77 0.00 0.00 57.85 56.92 1whh n ARG 91 Cb 0.36 -1.66 -0.07 0.00 -1.02 0.00 0.00 32.46 30.07 1whh n ARG 91 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 1whh s ILE 92 N -3.15 3.73 0.42 0.55 1.01 0.32 -1.25 121.20 122.83 1whh s ILE 92 Ca 0.07 -1.52 0.04 0.00 0.00 0.00 0.00 60.65 59.24 1whh s ILE 92 Cb 0.14 -2.91 -0.05 0.00 0.01 0.00 0.00 42.46 39.65 1whh s ILE 92 CO 0.72 -0.18 0.04 -1.10 0.00 0.00 0.00 174.94 174.42 1whh s GLN 93 N -3.16 1.95 -0.04 2.79 1.11 -0.06 -4.84 119.66 117.41 1whh s GLN 93 Ca 0.29 -2.16 0.05 0.00 0.01 0.00 0.00 55.36 53.54 1whh s GLN 93 Cb -0.09 -1.24 -0.02 0.00 -1.01 0.00 0.00 33.01 30.65 1whh s GLN 93 CO 0.19 -0.25 -0.17 1.03 0.01 0.00 0.00 175.29 176.11 1whh s ARG 94 N -3.80 2.41 -0.00 2.91 0.52 -1.26 0.16 118.95 119.89 1whh s ARG 94 Ca 0.25 -0.75 -0.14 0.00 -0.52 0.00 0.00 55.73 54.57 1whh s ARG 94 Cb 0.06 -2.30 -0.34 0.00 0.52 0.00 0.00 34.95 32.89 1whh s ARG 94 CO 0.12 0.61 0.87 0.82 0.02 0.00 0.00 175.30 177.74 1whh h ILE 95 N 4.37 1.14 -4.54 1.52 1.08 -1.82 -3.46 117.51 115.80 1whh h ILE 95 Ca -0.46 -2.63 -0.39 0.00 -0.39 0.00 0.00 64.86 61.00 1whh h ILE 95 Cb 1.14 2.93 0.11 0.00 -3.07 0.00 0.00 36.82 37.93 1whh h ILE 95 CO 0.49 0.83 0.21 0.61 -0.69 0.00 0.00 178.15 179.61 1whh n GLY 96 N 1.78 -0.24 0.11 5.37 0.00 -1.26 -5.05 105.19 105.90 1whh n GLY 96 Ca -0.20 -1.89 -0.21 0.00 0.00 0.00 0.00 46.02 43.72 1whh n GLY 96 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1whh h SER 97 N -0.94 0.09 0.00 1.61 0.02 -1.99 -3.50 113.55 108.84 1whh h SER 97 Ca -0.32 -0.65 0.00 0.00 -0.84 0.00 0.00 61.79 59.98 1whh h SER 97 Cb 1.05 -0.03 0.00 0.00 0.14 0.00 0.00 62.40 63.56 1whh h SER 97 CO 0.29 1.50 0.00 0.61 -1.14 0.00 0.00 176.83 178.08 1whh n GLY 98 N 1.55 1.17 3.45 -3.77 0.00 -1.26 -5.14 105.19 101.18 1whh n GLY 98 Ca -0.29 0.07 -0.35 0.00 0.00 0.00 0.00 46.02 45.44 1whh n GLY 98 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1whh n PRO 99 N 0.00 0.18 -4.01 1.61 -0.02 -1.26 -4.98 135.00 126.52 1whh n PRO 99 Ca 0.00 0.10 -0.31 0.00 -2.02 0.00 0.00 63.50 61.27 1whh n PRO 99 Cb 0.00 -1.83 -0.15 0.00 -0.02 0.00 0.00 33.50 31.51 1whh n PRO 99 CO 0.00 0.00 0.00 0.45 1.98 0.00 0.00 175.50 177.93 1whh s SER 100 N -1.58 4.79 0.00 2.55 0.15 -1.26 -4.78 113.70 113.57 1whh s SER 100 Ca 0.63 -2.12 0.00 0.00 0.70 0.00 0.00 55.95 55.16 1whh s SER 100 Cb -0.32 -1.64 0.00 0.00 -1.71 0.00 0.00 66.02 62.35 1whh s SER 100 CO 0.60 -0.38 0.00 -0.24 1.20 0.00 0.00 173.24 174.42 1whh n SER 101 N 4.28 0.00 -0.46 5.45 2.88 -1.26 -5.35 113.62 119.16 1whh n SER 101 Ca 0.03 0.00 0.14 0.00 -1.33 0.00 0.00 58.87 57.71 1whh n SER 101 Cb 0.42 0.27 0.54 0.00 -0.75 0.00 0.00 64.21 64.69 1whh n SER 101 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42