#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sm8 s MET 1 N 0.00 3.15 0.00 0.00 -2.45 -1.26 -4.96 119.30 113.78 1sm8 s MET 1 Ca 0.00 1.81 0.00 0.00 -1.25 0.00 0.00 55.69 56.25 1sm8 s MET 1 Cb 0.00 -4.33 0.00 0.00 1.25 0.00 0.00 34.83 31.75 1sm8 s MET 1 CO 0.00 -2.08 0.00 0.45 1.05 0.00 0.00 175.02 174.44 1sm8 n SER 2 N 11.42 0.12 -3.47 1.11 2.88 -1.26 -5.16 113.62 119.26 1sm8 n SER 2 Ca 0.28 0.00 -0.15 0.00 -1.33 0.00 0.00 58.87 57.67 1sm8 n SER 2 Cb 0.46 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 63.91 1sm8 n SER 2 CO 0.00 0.00 0.00 1.07 -1.23 0.00 0.00 175.04 174.88 1sm8 n THR 3 N 0.00 0.00 -3.79 2.46 5.66 -1.26 -5.15 114.28 112.21 1sm8 n THR 3 Ca 0.00 -1.20 -0.21 0.00 -3.05 0.00 0.00 64.05 59.59 1sm8 n THR 3 Cb 0.00 -0.06 -0.03 0.00 -1.55 0.00 0.00 70.33 68.68 1sm8 n THR 3 CO 0.00 0.00 0.00 0.42 -3.05 0.00 0.00 175.07 172.44 1sm8 s THR 4 N -1.64 3.56 -0.19 1.09 -4.23 -1.26 -5.10 115.64 107.86 1sm8 s THR 4 Ca 0.10 -1.34 -0.00 0.00 -1.18 0.00 0.00 61.69 59.27 1sm8 s THR 4 Cb -0.01 -3.20 0.05 0.00 1.34 0.00 0.00 72.50 70.68 1sm8 s THR 4 CO 0.07 -0.17 -0.05 -0.22 -0.54 0.00 0.00 174.62 173.71 1sm8 s LEU 5 N -4.01 1.94 0.03 4.79 2.96 -1.26 -4.88 118.68 118.24 1sm8 s LEU 5 Ca 0.41 -0.87 -0.30 0.00 -0.22 0.00 0.00 54.13 53.15 1sm8 s LEU 5 Cb -0.06 -0.99 -0.06 0.00 0.50 0.00 0.00 46.19 45.57 1sm8 s LEU 5 CO 0.27 -0.21 1.42 0.00 -1.32 0.00 0.00 176.35 176.51 1sm8 s ALA 6 N 1.56 3.59 -0.04 5.97 0.00 -1.26 -4.93 121.76 126.65 1sm8 s ALA 6 Ca -0.02 0.95 0.03 0.00 0.00 0.00 0.00 51.96 52.93 1sm8 s ALA 6 Cb -0.17 -3.59 0.00 0.00 0.00 0.00 0.00 23.12 19.36 1sm8 s ALA 6 CO -0.07 -0.88 -0.13 -1.50 0.00 0.00 0.00 175.76 173.18 1sm8 s ILE 7 N 2.20 1.12 -0.24 0.00 2.07 -1.26 -2.02 121.20 123.06 1sm8 s ILE 7 Ca 0.65 -0.54 -0.04 0.00 -1.41 0.00 0.00 60.65 59.31 1sm8 s ILE 7 Cb -0.33 -0.98 0.01 0.00 0.13 0.00 0.00 42.46 41.29 1sm8 s ILE 7 CO 0.28 0.33 -0.02 -0.69 -1.91 0.00 0.00 174.94 172.93 1sm8 s VAL 8 N 0.15 3.33 -1.09 4.00 1.01 -0.27 -4.97 120.40 122.56 1sm8 s VAL 8 Ca -0.04 -0.70 -0.22 0.00 0.00 0.00 0.00 61.98 61.02 1sm8 s VAL 8 Cb -0.11 -2.61 0.04 0.00 0.00 0.00 0.00 36.38 33.70 1sm8 s VAL 8 CO 0.01 0.28 1.59 -0.13 0.00 0.00 0.00 175.10 176.85 1sm8 s ARG 9 N 1.43 3.57 0.44 2.72 0.52 -1.26 -1.94 118.95 124.43 1sm8 s ARG 9 Ca 0.03 -1.29 0.17 0.00 -0.52 0.00 0.00 55.73 54.12 1sm8 s ARG 9 Cb -0.16 -5.38 1.09 0.00 0.52 0.00 0.00 34.95 31.03 1sm8 s ARG 9 CO -0.03 -2.39 1.92 -0.07 0.02 0.00 0.00 175.30 174.76 1sm8 h LEU 10 N 13.35 0.35 -7.75 2.53 3.38 -1.75 -3.21 115.31 122.21 1sm8 h LEU 10 Ca 0.26 0.02 -0.69 0.00 0.09 0.00 0.00 57.88 57.56 1sm8 h LEU 10 Cb 0.97 -0.05 -0.35 0.00 0.09 0.00 0.00 40.66 41.32 1sm8 h LEU 10 CO 1.41 0.18 -0.50 -0.62 0.09 0.00 0.00 178.44 179.00 1sm8 s ASP 11 N -5.95 5.24 0.00 -0.43 -1.08 -1.08 -4.96 116.67 108.41 1sm8 s ASP 11 Ca -0.08 -2.28 0.00 0.00 -0.52 0.00 0.00 52.55 49.68 1sm8 s ASP 11 Cb 0.21 -1.83 0.00 0.00 -1.46 0.00 0.00 42.92 39.84 1sm8 s ASP 11 CO 0.76 -0.49 0.32 -0.81 0.52 0.00 0.00 175.17 175.47 1sm8 n PRO 12 N 4.26 0.33 -0.00 4.34 -0.04 -1.22 -2.49 135.00 140.19 1sm8 n PRO 12 Ca 0.01 0.00 0.10 0.00 -0.04 0.00 0.00 63.50 63.57 1sm8 n PRO 12 Cb 0.40 -1.01 -0.13 0.00 -0.04 0.00 0.00 33.50 32.73 1sm8 n PRO 12 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1sm8 n GLY 13 N -0.15 -0.96 3.94 0.55 0.00 -1.26 -4.97 105.19 102.34 1sm8 n GLY 13 Ca 0.00 -0.57 -0.23 0.00 0.00 0.00 0.00 46.02 45.22 1sm8 n GLY 13 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1sm8 s LEU 14 N -3.26 4.25 1.11 0.99 1.43 -1.04 -5.06 118.68 117.09 1sm8 s LEU 14 Ca 0.05 0.06 -0.15 0.00 -1.03 0.00 0.00 54.13 53.05 1sm8 s LEU 14 Cb 0.15 -2.80 0.24 0.00 0.03 0.00 0.00 46.19 43.81 1sm8 s LEU 14 CO 0.86 -0.02 1.09 -2.84 0.23 0.00 0.00 176.35 175.66 1sm8 s PRO 15 N -3.70 -0.43 -0.08 1.29 0.02 -1.26 -4.98 135.00 125.86 1sm8 s PRO 15 Ca 0.34 0.32 -0.19 0.00 0.02 0.00 0.00 61.00 61.49 1sm8 s PRO 15 Cb -0.10 -1.65 -0.05 0.00 0.02 0.00 0.00 34.50 32.73 1sm8 s PRO 15 CO 0.28 -3.27 0.52 -1.17 -0.33 0.00 0.00 177.00 173.04 1sm8 s LEU 16 N -6.76 4.33 0.61 -5.54 2.96 -1.26 -4.96 118.68 108.06 1sm8 s LEU 16 Ca 0.68 0.95 -0.19 0.00 -0.22 0.00 0.00 54.13 55.34 1sm8 s LEU 16 Cb -0.16 -2.78 -0.04 0.00 0.50 0.00 0.00 46.19 43.71 1sm8 s LEU 16 CO 0.58 0.04 1.13 -2.65 -1.32 0.00 0.00 176.35 174.12 1sm8 n PRO 17 N 3.31 1.07 -4.04 0.98 -0.02 -1.26 -5.01 135.00 130.03 1sm8 n PRO 17 Ca -0.07 0.41 -0.10 0.00 -2.02 0.00 0.00 63.50 61.73 1sm8 n PRO 17 Cb 0.51 -2.34 -0.06 0.00 -0.02 0.00 0.00 33.50 31.59 1sm8 n PRO 17 CO 0.00 0.00 0.00 -1.54 1.98 0.00 0.00 175.50 175.94 1sm8 s SER 18 N -1.25 -0.02 -0.55 2.55 1.04 -1.26 -4.99 113.70 109.22 1sm8 s SER 18 Ca 0.78 -1.03 -0.17 0.00 0.48 0.00 0.00 55.95 56.01 1sm8 s SER 18 Cb -0.41 0.56 0.12 0.00 0.10 0.00 0.00 66.02 66.39 1sm8 s SER 18 CO 0.45 -1.10 0.56 -0.60 0.98 0.00 0.00 173.24 173.53 1sm8 s ARG 19 N -4.00 3.01 0.24 4.02 3.52 -1.26 -3.56 118.95 120.92 1sm8 s ARG 19 Ca 0.25 -1.54 -0.15 0.00 -0.13 0.00 0.00 55.73 54.16 1sm8 s ARG 19 Cb 0.01 -4.27 0.28 0.00 -1.56 0.00 0.00 34.95 29.41 1sm8 s ARG 19 CO 0.10 -1.38 1.56 0.00 -0.81 0.00 0.00 175.30 174.77 1sm8 h ALA 20 N 8.98 0.27 -2.45 6.12 0.00 -1.94 -3.41 119.26 126.83 1sm8 h ALA 20 Ca -0.30 0.30 -0.47 0.00 0.00 0.00 0.00 54.91 54.44 1sm8 h ALA 20 Cb 1.10 0.93 -0.16 0.00 0.00 0.00 0.00 17.79 19.66 1sm8 h ALA 20 CO 1.05 -0.57 -0.75 -1.01 0.00 0.00 0.00 179.25 177.97 1sm8 s HIS 21 N -6.03 1.73 0.18 0.00 3.76 -1.26 -5.06 115.29 108.62 1sm8 s HIS 21 Ca -0.14 -0.54 -0.15 0.00 -0.15 0.00 0.00 55.06 54.08 1sm8 s HIS 21 Cb 0.22 -0.82 0.16 0.00 1.11 0.00 0.00 32.58 33.24 1sm8 s HIS 21 CO 0.73 0.35 1.67 -0.44 -0.85 0.00 0.00 174.74 176.20 1sm8 h ASP 22 N 2.80 -0.31 0.27 1.40 3.32 -2.02 -2.18 116.42 119.70 1sm8 h ASP 22 Ca -0.39 0.13 0.00 0.00 0.02 0.00 0.00 57.03 56.78 1sm8 h ASP 22 Cb 1.22 0.24 0.00 0.00 0.22 0.00 0.00 39.33 41.01 1sm8 h ASP 22 CO 0.58 -0.11 -0.16 0.61 -1.72 0.00 0.00 179.24 178.45 1sm8 n GLY 23 N -1.32 -0.72 3.68 2.75 0.00 -1.26 -4.92 105.19 103.40 1sm8 n GLY 23 Ca 0.04 -0.34 -0.49 0.00 0.00 0.00 0.00 46.02 45.24 1sm8 n GLY 23 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1sm8 n ASP 24 N -0.73 3.38 -0.27 1.61 9.92 -0.82 -4.86 116.55 124.77 1sm8 n ASP 24 Ca 0.14 0.96 0.08 0.00 -0.53 0.00 0.00 54.79 55.43 1sm8 n ASP 24 Cb 0.31 -1.36 0.20 0.00 -0.64 0.00 0.00 41.12 39.63 1sm8 n ASP 24 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1sm8 h ALA 25 N 9.30 0.94 -3.35 2.24 0.00 -1.91 -3.45 119.26 123.03 1sm8 h ALA 25 Ca -0.48 0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.67 1sm8 h ALA 25 Cb 1.27 0.40 0.00 0.00 0.00 0.00 0.00 17.79 19.46 1sm8 h ALA 25 CO 0.95 -0.44 0.00 0.41 0.00 0.00 0.00 179.25 180.18 1sm8 n GLY 26 N -1.41 4.82 3.14 0.00 0.00 -1.26 -4.54 105.19 105.94 1sm8 n GLY 26 Ca 0.16 -1.87 -0.23 0.00 0.00 0.00 0.00 46.02 44.08 1sm8 n GLY 26 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1sm8 s VAL 27 N -1.07 1.26 0.23 1.61 -7.23 -0.63 -4.60 120.40 109.96 1sm8 s VAL 27 Ca 0.00 -0.74 -0.30 0.00 -1.81 0.00 0.00 61.98 59.14 1sm8 s VAL 27 Cb 0.00 -1.06 -0.09 0.00 0.56 0.00 0.00 36.38 35.79 1sm8 s VAL 27 CO 0.00 0.31 1.09 -1.81 -0.31 0.00 0.00 175.10 174.38 1sm8 s ASP 28 N -0.49 7.30 -0.11 4.85 1.01 -1.23 0.22 116.67 128.21 1sm8 s ASP 28 Ca 0.06 2.16 -0.06 0.00 0.71 0.00 0.00 52.55 55.42 1sm8 s ASP 28 Cb -0.06 -2.61 -0.04 0.00 1.01 0.00 0.00 42.92 41.21 1sm8 s ASP 28 CO -0.00 -0.15 0.10 -0.76 0.21 0.00 0.00 175.17 174.57 1sm8 s LEU 29 N -0.90 4.17 0.42 1.23 1.43 0.27 -4.40 118.68 120.89 1sm8 s LEU 29 Ca 0.46 0.38 0.03 0.00 -1.03 0.00 0.00 54.13 53.97 1sm8 s LEU 29 Cb -0.30 -2.00 -0.00 0.00 0.03 0.00 0.00 46.19 43.92 1sm8 s LEU 29 CO 0.37 0.40 0.61 -0.31 0.23 0.00 0.00 176.35 177.65 1sm8 s TYR 30 N -0.98 3.13 -0.25 0.29 1.51 -1.26 -0.64 117.35 119.16 1sm8 s TYR 30 Ca 0.14 0.03 -0.12 0.00 -1.01 0.00 0.00 57.07 56.12 1sm8 s TYR 30 Cb -0.12 -2.26 -0.05 0.00 -0.11 0.00 0.00 41.96 39.43 1sm8 s TYR 30 CO 0.03 -0.30 0.22 0.45 -1.11 0.00 0.00 175.55 174.84 1sm8 s SER 31 N -4.23 6.14 0.29 2.29 0.15 0.28 -4.14 113.70 114.47 1sm8 s SER 31 Ca 0.48 0.14 0.26 0.00 0.70 0.00 0.00 55.95 57.53 1sm8 s SER 31 Cb -0.10 -2.13 0.78 0.00 -1.71 0.00 0.00 66.02 62.85 1sm8 s SER 31 CO 0.35 -0.01 1.75 0.00 1.20 0.00 0.00 173.24 176.53 1sm8 h ALA 32 N 7.79 1.00 -2.01 5.45 0.00 -1.26 0.25 119.26 130.47 1sm8 h ALA 32 Ca -0.36 0.00 -0.54 0.00 0.00 0.00 0.00 54.91 54.00 1sm8 h ALA 32 Cb 1.17 0.00 -0.14 0.00 0.00 0.00 0.00 17.79 18.83 1sm8 h ALA 32 CO 0.63 0.00 -0.67 -1.83 0.00 0.00 0.00 179.25 177.38 1sm8 s GLU 33 N -3.20 1.66 -0.22 0.00 -1.05 -1.26 -4.75 118.70 109.88 1sm8 s GLU 33 Ca 0.08 -1.85 -0.14 0.00 -0.15 0.00 0.00 54.97 52.91 1sm8 s GLU 33 Cb 0.10 -1.36 -0.04 0.00 -0.44 0.00 0.00 34.13 32.39 1sm8 s GLU 33 CO 0.58 0.06 0.31 -0.51 0.95 0.00 0.00 175.26 176.65 1sm8 s ASP 34 N -3.51 6.30 0.03 0.83 1.01 -1.26 -2.67 116.67 117.40 1sm8 s ASP 34 Ca 0.31 0.34 -0.05 0.00 0.71 0.00 0.00 52.55 53.87 1sm8 s ASP 34 Cb 0.04 -2.18 -0.01 0.00 1.01 0.00 0.00 42.92 41.77 1sm8 s ASP 34 CO 0.14 -0.03 0.07 -0.69 0.21 0.00 0.00 175.17 174.87 1sm8 s VAL 35 N 1.28 0.12 -0.09 -1.27 1.01 0.73 -4.97 120.40 117.22 1sm8 s VAL 35 Ca 0.14 -1.01 0.00 0.00 0.00 0.00 0.00 61.98 61.12 1sm8 s VAL 35 Cb -0.14 -0.70 0.02 0.00 0.00 0.00 0.00 36.38 35.56 1sm8 s VAL 35 CO 0.07 -0.55 -0.08 -0.70 0.00 0.00 0.00 175.10 173.83 1sm8 s GLU 36 N -2.17 1.44 -0.37 2.72 2.12 -1.26 0.12 118.70 121.29 1sm8 s GLU 36 Ca -0.09 -0.26 -0.11 0.00 0.36 0.00 0.00 54.97 54.87 1sm8 s GLU 36 Cb -0.04 -1.42 0.02 0.00 0.26 0.00 0.00 34.13 32.96 1sm8 s GLU 36 CO -0.03 -0.17 0.22 -0.51 -0.54 0.00 0.00 175.26 174.23 1sm8 s LEU 37 N 1.37 4.72 0.82 2.70 1.43 0.62 -4.93 118.68 125.40 1sm8 s LEU 37 Ca -0.02 -0.94 -0.11 0.00 -1.03 0.00 0.00 54.13 52.03 1sm8 s LEU 37 Cb -0.14 -2.04 0.08 0.00 0.03 0.00 0.00 46.19 44.13 1sm8 s LEU 37 CO -0.04 -0.38 1.09 0.00 0.23 0.00 0.00 176.35 177.25 1sm8 s ALA 38 N 1.58 1.99 0.20 4.21 0.00 -1.26 -0.88 121.76 127.60 1sm8 s ALA 38 Ca 0.03 0.08 -0.31 0.00 0.00 0.00 0.00 51.96 51.75 1sm8 s ALA 38 Cb -0.19 -3.22 -0.16 0.00 0.00 0.00 0.00 23.12 19.55 1sm8 s ALA 38 CO 0.07 -1.97 1.02 -2.30 0.00 0.00 0.00 175.76 172.59 1sm8 n PRO 39 N -3.64 0.97 0.00 0.00 -0.02 -1.26 -1.16 135.00 129.89 1sm8 n PRO 39 Ca 0.08 0.34 0.00 0.00 -2.02 0.00 0.00 63.50 61.90 1sm8 n PRO 39 Cb 0.54 -1.74 0.00 0.00 -0.02 0.00 0.00 33.50 32.29 1sm8 n PRO 39 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1sm8 n GLY 40 N 1.78 1.49 3.85 -1.23 0.00 0.23 -4.96 105.19 106.34 1sm8 n GLY 40 Ca 0.14 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.85 1sm8 n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1sm8 s ARG 41 N 0.00 3.95 0.33 1.61 1.81 -0.31 -4.70 118.95 121.64 1sm8 s ARG 41 Ca 0.00 0.78 0.05 0.00 -1.72 0.00 0.00 55.73 54.83 1sm8 s ARG 41 Cb 0.00 -2.28 -0.06 0.00 -0.45 0.00 0.00 34.95 32.16 1sm8 s ARG 41 CO 0.00 -0.08 0.03 -0.98 -0.68 0.00 0.00 175.30 173.59 1sm8 s ARG 42 N -3.65 1.67 -0.05 3.54 1.70 -1.26 -1.18 118.95 119.71 1sm8 s ARG 42 Ca 0.56 -1.92 -0.30 0.00 -0.47 0.00 0.00 55.73 53.60 1sm8 s ARG 42 Cb -0.10 -1.01 0.08 0.00 -0.57 0.00 0.00 34.95 33.35 1sm8 s ARG 42 CO 0.26 -0.13 0.74 0.00 -1.08 0.00 0.00 175.30 175.08 1sm8 s ALA 43 N -3.18 -1.79 -0.43 7.88 0.00 0.15 -4.97 121.76 119.42 1sm8 s ALA 43 Ca 0.35 1.30 -0.16 0.00 0.00 0.00 0.00 51.96 53.45 1sm8 s ALA 43 Cb 0.08 -0.06 0.03 0.00 0.00 0.00 0.00 23.12 23.17 1sm8 s ALA 43 CO 0.15 -0.40 0.39 -1.17 0.00 0.00 0.00 175.76 174.73 1sm8 s LEU 44 N -1.33 5.10 -0.12 0.00 2.96 -1.26 -0.11 118.68 123.92 1sm8 s LEU 44 Ca -0.08 -0.89 -0.04 0.00 -0.22 0.00 0.00 54.13 52.90 1sm8 s LEU 44 Cb -0.00 -2.27 -0.04 0.00 0.50 0.00 0.00 46.19 44.39 1sm8 s LEU 44 CO 0.06 -0.56 0.04 -0.69 -1.32 0.00 0.00 176.35 173.88 1sm8 s VAL 45 N 1.90 4.61 0.35 1.68 1.01 0.23 -4.89 120.40 125.29 1sm8 s VAL 45 Ca 0.08 -0.12 -0.25 0.00 0.00 0.00 0.00 61.98 61.69 1sm8 s VAL 45 Cb -0.19 -3.00 -0.10 0.00 0.00 0.00 0.00 36.38 33.09 1sm8 s VAL 45 CO 0.11 0.56 0.96 -0.13 0.00 0.00 0.00 175.10 176.59 1sm8 s ARG 46 N -0.45 4.48 0.00 2.72 0.52 -1.26 -0.68 118.95 124.28 1sm8 s ARG 46 Ca 0.09 1.32 0.19 0.00 -0.52 0.00 0.00 55.73 56.81 1sm8 s ARG 46 Cb -0.12 -2.67 -0.09 0.00 0.52 0.00 0.00 34.95 32.59 1sm8 s ARG 46 CO 0.02 0.18 0.89 0.25 0.02 0.00 0.00 175.30 176.66 1sm8 n THR 47 N 0.29 0.00 -1.79 0.02 -2.24 -0.82 -0.90 114.28 108.84 1sm8 n THR 47 Ca 0.03 -0.19 -0.11 0.00 -2.27 0.00 0.00 64.05 61.50 1sm8 n THR 47 Cb 0.51 1.13 -0.03 0.00 -2.10 0.00 0.00 70.33 69.84 1sm8 n THR 47 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1sm8 n GLY 48 N 1.36 0.55 3.22 3.38 0.00 -1.26 -4.45 105.19 107.99 1sm8 n GLY 48 Ca 0.06 -0.45 -0.11 0.00 0.00 0.00 0.00 46.02 45.52 1sm8 n GLY 48 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1sm8 s VAL 49 N -2.50 0.09 0.06 1.61 -7.23 -1.26 -2.01 120.40 109.16 1sm8 s VAL 49 Ca 0.00 -0.78 0.04 0.00 -1.81 0.00 0.00 61.98 59.43 1sm8 s VAL 49 Cb 0.00 -0.95 -0.03 0.00 0.56 0.00 0.00 36.38 35.96 1sm8 s VAL 49 CO 0.00 -0.43 -0.11 0.00 -0.31 0.00 0.00 175.10 174.25 1sm8 s ALA 50 N -2.64 0.86 0.26 1.32 0.00 -0.82 -0.37 121.76 120.37 1sm8 s ALA 50 Ca -0.04 -0.89 0.01 0.00 0.00 0.00 0.00 51.96 51.04 1sm8 s ALA 50 Cb -0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 23.12 23.05 1sm8 s ALA 50 CO -0.04 0.06 0.11 0.14 0.00 0.00 0.00 175.76 176.03 1sm8 s VAL 51 N -1.37 0.47 -0.62 0.00 -7.23 -1.26 -1.12 120.40 109.27 1sm8 s VAL 51 Ca -0.06 -2.00 0.05 0.00 -1.81 0.00 0.00 61.98 58.16 1sm8 s VAL 51 Cb -0.10 -2.61 0.17 0.00 0.56 0.00 0.00 36.38 34.40 1sm8 s VAL 51 CO 0.01 0.00 0.45 0.00 -0.31 0.00 0.00 175.10 175.25 1sm8 s ALA 52 N -3.79 3.18 0.01 1.32 0.00 -0.86 -4.51 121.76 117.13 1sm8 s ALA 52 Ca 0.38 -3.47 -0.30 0.00 0.00 0.00 0.00 51.96 48.57 1sm8 s ALA 52 Cb 0.07 -2.02 -0.07 0.00 0.00 0.00 0.00 23.12 21.10 1sm8 s ALA 52 CO 0.14 -2.07 1.70 0.08 0.00 0.00 0.00 175.76 175.61 1sm8 s VAL 53 N -1.03 3.26 0.63 0.00 1.01 -1.26 -4.37 120.40 118.63 1sm8 s VAL 53 Ca 0.27 0.50 -0.18 0.00 0.00 0.00 0.00 61.98 62.56 1sm8 s VAL 53 Cb -0.03 -3.32 -0.02 0.00 0.00 0.00 0.00 36.38 33.00 1sm8 s VAL 53 CO -0.17 -0.03 1.22 -2.65 0.00 0.00 0.00 175.10 173.47 1sm8 n PRO 54 N 6.51 1.11 -1.71 2.72 -0.02 -1.26 -4.42 135.00 137.92 1sm8 n PRO 54 Ca 0.17 0.43 -0.43 0.00 -2.02 0.00 0.00 63.50 61.66 1sm8 n PRO 54 Cb 0.41 -2.44 -0.01 0.00 -0.02 0.00 0.00 33.50 31.44 1sm8 n PRO 54 CO 0.00 0.00 0.00 0.34 1.98 0.00 0.00 175.50 177.82 1sm8 n PHE 55 N -1.80 2.46 -0.29 6.00 7.35 -1.26 -1.40 117.46 128.52 1sm8 n PHE 55 Ca 0.15 0.48 0.00 0.00 -0.76 0.00 0.00 57.45 57.32 1sm8 n PHE 55 Cb 0.48 -2.47 0.00 0.00 0.35 0.00 0.00 39.48 37.84 1sm8 n PHE 55 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 1sm8 n GLY 56 N 1.10 1.12 3.45 7.13 0.00 -1.26 -5.03 105.19 111.70 1sm8 n GLY 56 Ca 0.06 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.86 1sm8 n GLY 56 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1sm8 s MET 57 N -0.48 1.59 0.09 1.61 -1.94 -0.49 -0.08 119.30 119.60 1sm8 s MET 57 Ca 0.00 -1.79 0.02 0.00 -1.71 0.00 0.00 55.69 52.21 1sm8 s MET 57 Cb 0.00 -1.31 -0.04 0.00 2.01 0.00 0.00 34.83 35.49 1sm8 s MET 57 CO 0.00 0.10 -0.08 0.54 -0.01 0.00 0.00 175.02 175.57 1sm8 s VAL 58 N -2.88 0.75 -0.13 -6.03 0.11 0.10 -4.22 120.40 108.10 1sm8 s VAL 58 Ca 0.29 -1.71 -0.03 0.00 -2.93 0.00 0.00 61.98 57.61 1sm8 s VAL 58 Cb 0.02 -1.41 -0.03 0.00 -1.53 0.00 0.00 36.38 33.43 1sm8 s VAL 58 CO 0.12 -0.70 -0.04 -0.83 -3.33 0.00 0.00 175.10 170.33 1sm8 s GLY 59 N -2.63 1.74 -0.06 6.54 0.00 -0.63 -1.63 107.32 110.65 1sm8 s GLY 59 Ca 0.06 -0.83 0.05 0.00 0.00 0.00 0.00 44.72 44.01 1sm8 s GLY 59 CO -0.02 -0.26 -0.22 1.08 0.00 0.00 0.00 173.10 173.67 1sm8 s LEU 60 N -0.07 2.22 -0.41 0.66 1.43 0.12 0.02 118.68 122.66 1sm8 s LEU 60 Ca 0.02 -0.45 -0.10 0.00 -1.03 0.00 0.00 54.13 52.57 1sm8 s LEU 60 Cb -0.13 -1.42 0.06 0.00 0.03 0.00 0.00 46.19 44.73 1sm8 s LEU 60 CO 0.03 0.25 0.25 -0.69 0.23 0.00 0.00 176.35 176.42 1sm8 s VAL 61 N -0.20 4.43 0.26 -1.59 1.01 -0.10 -0.36 120.40 123.85 1sm8 s VAL 61 Ca -0.02 -1.18 0.07 0.00 0.00 0.00 0.00 61.98 60.85 1sm8 s VAL 61 Cb -0.13 -3.62 -0.03 0.00 0.00 0.00 0.00 36.38 32.60 1sm8 s VAL 61 CO 0.03 -0.41 0.23 -1.00 0.00 0.00 0.00 175.10 173.95 1sm8 s HIS 62 N 1.49 3.13 0.76 5.22 3.76 -0.18 -2.03 115.29 127.43 1sm8 s HIS 62 Ca 0.02 -0.12 -0.12 0.00 -0.15 0.00 0.00 55.06 54.69 1sm8 s HIS 62 Cb -0.22 -1.47 0.05 0.00 1.11 0.00 0.00 32.58 32.05 1sm8 s HIS 62 CO 0.04 0.47 1.13 -2.14 -0.85 0.00 0.00 174.74 173.39 1sm8 s PRO 63 N -3.88 2.39 -0.29 8.40 0.02 -1.26 -2.09 135.00 138.28 1sm8 s PRO 63 Ca 0.34 0.32 -0.11 0.00 0.02 0.00 0.00 61.00 61.57 1sm8 s PRO 63 Cb -0.08 -1.98 -0.04 0.00 0.02 0.00 0.00 34.50 32.42 1sm8 s PRO 63 CO 0.26 -1.34 0.20 1.03 -0.33 0.00 0.00 177.00 176.82 1sm8 s ARG 64 N -5.43 3.85 0.21 5.54 0.52 -1.26 -4.61 118.95 117.76 1sm8 s ARG 64 Ca 0.60 -0.39 -0.10 0.00 -0.52 0.00 0.00 55.73 55.32 1sm8 s ARG 64 Cb -0.11 -3.69 0.29 0.00 0.52 0.00 0.00 34.95 31.95 1sm8 s ARG 64 CO 0.51 -0.24 1.70 0.66 0.02 0.00 0.00 175.30 177.95 1sm8 h SER 65 N 8.40 -0.03 -0.02 0.23 4.64 -1.96 -2.30 113.55 122.51 1sm8 h SER 65 Ca -0.34 0.11 0.00 0.00 -0.47 0.00 0.00 61.79 61.10 1sm8 h SER 65 Cb 1.18 0.16 -0.00 0.00 -0.31 0.00 0.00 62.40 63.43 1sm8 h SER 65 CO 0.57 -0.00 -0.03 1.23 -0.87 0.00 0.00 176.83 177.73 1sm8 h GLY 66 N 0.24 -2.08 1.55 -0.77 0.00 -1.99 0.29 103.07 100.32 1sm8 h GLY 66 Ca 0.31 0.91 0.05 0.00 0.00 0.00 0.00 47.33 48.60 1sm8 h GLY 66 CO -0.41 -0.78 0.18 1.41 0.00 0.00 0.00 176.54 176.93 1sm8 h LEU 67 N -0.01 0.00 -0.23 3.11 3.38 -1.91 -0.49 115.31 119.15 1sm8 h LEU 67 Ca 0.00 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 1sm8 h LEU 67 Cb 0.03 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.77 1sm8 h LEU 67 CO -0.03 0.00 0.09 0.00 0.09 0.00 0.00 178.44 178.59 1sm8 h ALA 68 N 1.82 0.30 0.10 1.53 0.00 -0.40 -1.06 119.26 121.56 1sm8 h ALA 68 Ca 0.08 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 1sm8 h ALA 68 Cb 0.43 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.14 1sm8 h ALA 68 CO -0.00 -0.11 -0.05 1.15 0.00 0.00 0.00 179.25 180.24 1sm8 h THR 69 N 0.22 0.99 -0.34 0.00 2.02 -0.28 -1.08 112.91 114.44 1sm8 h THR 69 Ca 0.08 -1.34 0.04 0.00 0.77 0.00 0.00 66.41 65.96 1sm8 h THR 69 Cb 0.18 1.72 -0.04 0.00 -1.74 0.00 0.00 68.15 68.26 1sm8 h THR 69 CO -0.01 0.28 0.10 0.03 0.37 0.00 0.00 175.52 176.29 1sm8 h ARG 70 N -0.87 0.23 0.00 6.66 3.08 -1.18 -3.35 114.38 118.96 1sm8 h ARG 70 Ca -0.01 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.02 1sm8 h ARG 70 Cb 0.56 -0.05 0.00 0.00 0.08 0.00 0.00 29.97 30.56 1sm8 h ARG 70 CO 0.02 0.15 0.00 1.33 -1.07 0.00 0.00 179.97 180.41 1sm8 n VAL 71 N -5.04 0.08 -1.80 2.04 0.24 -0.44 -5.02 118.33 108.38 1sm8 n VAL 71 Ca 0.01 -0.45 -0.04 0.00 -2.04 0.00 0.00 64.34 61.82 1sm8 n VAL 71 Cb 0.13 1.12 -0.01 0.00 -1.47 0.00 0.00 33.84 33.62 1sm8 n VAL 71 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1sm8 n GLY 72 N -0.04 0.34 3.71 7.63 0.00 -0.41 -4.32 105.19 112.10 1sm8 n GLY 72 Ca 0.00 -0.79 -0.42 0.00 0.00 0.00 0.00 46.02 44.81 1sm8 n GLY 72 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1sm8 s LEU 73 N -0.95 4.36 0.00 0.99 2.96 -1.11 -0.95 118.68 123.97 1sm8 s LEU 73 Ca 0.00 1.72 0.06 0.00 -0.22 0.00 0.00 54.13 55.68 1sm8 s LEU 73 Cb 0.00 -3.57 -0.02 0.00 0.50 0.00 0.00 46.19 43.10 1sm8 s LEU 73 CO 0.00 -0.31 0.20 -0.24 -1.32 0.00 0.00 176.35 174.68 1sm8 n SER 74 N 3.97 0.15 -3.84 3.68 2.88 -0.63 -3.97 113.62 115.86 1sm8 n SER 74 Ca 0.07 -2.95 -0.28 0.00 -1.33 0.00 0.00 58.87 54.38 1sm8 n SER 74 Cb 0.50 1.25 -0.16 0.00 -0.75 0.00 0.00 64.21 65.05 1sm8 n SER 74 CO 0.00 0.00 0.00 -0.63 -1.23 0.00 0.00 175.04 173.18 1sm8 s ILE 75 N -3.09 0.99 0.27 2.46 1.01 -1.26 -1.62 121.20 119.96 1sm8 s ILE 75 Ca 0.28 -0.75 -0.07 0.00 0.00 0.00 0.00 60.65 60.11 1sm8 s ILE 75 Cb 0.01 -1.32 0.41 0.00 0.01 0.00 0.00 42.46 41.57 1sm8 s ILE 75 CO 0.20 -0.06 1.58 0.58 0.00 0.00 0.00 174.94 177.24 1sm8 h VAL 76 N 6.51 0.08 -0.61 2.92 2.07 -1.75 -0.46 116.25 125.01 1sm8 h VAL 76 Ca -0.19 -0.00 -0.09 0.00 0.82 0.00 0.00 66.70 67.23 1sm8 h VAL 76 Cb 1.10 0.07 -0.06 0.00 -1.52 0.00 0.00 31.29 30.89 1sm8 h VAL 76 CO 0.38 0.00 0.12 -0.46 0.02 0.00 0.00 177.57 177.63 1sm8 n ASN 77 N -5.55 5.10 -4.75 0.57 6.94 -1.26 -4.97 115.26 111.33 1sm8 n ASN 77 Ca 0.16 -2.99 -0.42 0.00 -0.02 0.00 0.00 54.58 51.31 1sm8 n ASN 77 Cb 0.53 -0.70 -0.01 0.00 -2.36 0.00 0.00 39.78 37.23 1sm8 n ASN 77 CO 0.00 0.00 0.00 -0.24 -1.03 0.00 0.00 177.26 175.99 1sm8 n SER 78 N 0.27 3.86 -4.69 0.53 2.88 -0.19 -2.22 113.62 114.06 1sm8 n SER 78 Ca 0.32 1.16 -0.39 0.00 -1.33 0.00 0.00 58.87 58.63 1sm8 n SER 78 Cb 1.23 -1.60 -0.06 0.00 -0.75 0.00 0.00 64.21 63.03 1sm8 n SER 78 CO 0.00 0.00 0.00 -2.16 -1.23 0.00 0.00 175.04 171.65 1sm8 s PRO 79 N -0.85 4.31 0.28 -1.46 0.04 -1.26 -5.09 135.00 130.97 1sm8 s PRO 79 Ca 0.62 0.62 -0.30 0.00 0.04 0.00 0.00 61.00 61.97 1sm8 s PRO 79 Cb -0.49 -3.50 -0.12 0.00 0.04 0.00 0.00 34.50 30.43 1sm8 s PRO 79 CO 0.52 -0.03 1.55 0.41 0.04 0.00 0.00 177.00 179.49 1sm8 n GLY 80 N 3.46 1.21 3.53 0.56 0.00 -0.86 -4.73 105.19 108.36 1sm8 n GLY 80 Ca -0.03 0.47 -0.37 0.00 0.00 0.00 0.00 46.02 46.09 1sm8 n GLY 80 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1sm8 s THR 81 N -0.01 4.77 -0.41 2.61 2.01 -1.26 -0.92 115.64 122.43 1sm8 s THR 81 Ca 0.65 -0.02 -0.11 0.00 0.31 0.00 0.00 61.69 62.52 1sm8 s THR 81 Cb -0.53 -3.23 0.06 0.00 0.01 0.00 0.00 72.50 68.80 1sm8 s THR 81 CO 0.49 0.33 0.25 -0.63 -0.69 0.00 0.00 174.62 174.37 1sm8 s ILE 82 N 1.46 4.50 0.57 1.82 -1.09 0.10 -4.97 121.20 123.60 1sm8 s ILE 82 Ca 0.06 -1.14 -0.18 0.00 -2.23 0.00 0.00 60.65 57.16 1sm8 s ILE 82 Cb -0.15 -3.64 -0.04 0.00 -1.58 0.00 0.00 42.46 37.04 1sm8 s ILE 82 CO 0.06 -0.40 1.12 -1.81 -1.23 0.00 0.00 174.94 172.68 1sm8 s ASP 83 N 1.94 5.57 0.53 3.58 1.01 -1.26 -1.61 116.67 126.43 1sm8 s ASP 83 Ca 0.03 2.13 0.20 0.00 0.71 0.00 0.00 52.55 55.62 1sm8 s ASP 83 Cb -0.22 -2.57 1.34 0.00 1.01 0.00 0.00 42.92 42.48 1sm8 s ASP 83 CO 0.05 -1.32 2.09 0.00 0.21 0.00 0.00 175.17 176.19 1sm8 h ALA 84 N 0.90 2.19 -0.00 5.23 0.00 -1.77 -2.00 119.26 123.81 1sm8 h ALA 84 Ca -0.49 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.41 1sm8 h ALA 84 Cb 1.26 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.06 1sm8 h ALA 84 CO 0.56 -0.27 -0.33 0.41 0.00 0.00 0.00 179.25 179.62 1sm8 n GLY 85 N -1.58 -0.92 3.72 0.00 0.00 -1.26 -4.20 105.19 100.95 1sm8 n GLY 85 Ca 0.02 -0.36 -0.42 0.00 0.00 0.00 0.00 46.02 45.27 1sm8 n GLY 85 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1sm8 s TYR 86 N -2.71 3.34 -0.01 1.61 5.04 -0.75 -4.90 117.35 118.97 1sm8 s TYR 86 Ca 0.19 1.21 0.01 0.00 -2.44 0.00 0.00 57.07 56.05 1sm8 s TYR 86 Cb 0.19 -3.53 0.02 0.00 0.35 0.00 0.00 41.96 38.98 1sm8 s TYR 86 CO 0.59 -1.70 0.88 0.54 -1.34 0.00 0.00 175.55 174.51 1sm8 n ARG 87 N 3.37 1.96 -2.16 4.97 5.12 -1.26 -4.66 116.66 124.00 1sm8 n ARG 87 Ca 0.08 -1.29 -0.28 0.00 -1.93 0.00 0.00 57.85 54.43 1sm8 n ARG 87 Cb 0.44 -0.89 0.18 0.00 -1.16 0.00 0.00 32.46 31.04 1sm8 n ARG 87 CO 0.00 0.00 0.00 0.20 -1.93 0.00 0.00 177.63 175.90 1sm8 s GLY 88 N -0.87 1.80 0.33 -0.13 0.00 -1.26 -4.75 107.32 102.44 1sm8 s GLY 88 Ca 0.02 -1.50 -0.27 0.00 0.00 0.00 0.00 44.72 42.98 1sm8 s GLY 88 CO 0.00 -0.73 1.07 1.85 0.00 0.00 0.00 173.10 175.29 1sm8 s GLU 89 N -5.71 4.43 0.13 2.90 2.12 -1.26 -4.25 118.70 117.05 1sm8 s GLU 89 Ca 0.74 1.66 -0.30 0.00 0.36 0.00 0.00 54.97 57.43 1sm8 s GLU 89 Cb -0.03 -2.90 -0.06 0.00 0.26 0.00 0.00 34.13 31.40 1sm8 s GLU 89 CO 0.51 0.06 0.99 0.42 -0.54 0.00 0.00 175.26 176.70 1sm8 s ILE 90 N -1.39 4.37 0.06 -3.70 1.01 0.50 -4.98 121.20 117.07 1sm8 s ILE 90 Ca 0.50 1.98 0.05 0.00 0.00 0.00 0.00 60.65 63.19 1sm8 s ILE 90 Cb -0.27 -4.27 -0.03 0.00 0.01 0.00 0.00 42.46 37.91 1sm8 s ILE 90 CO 0.34 0.31 -0.15 -0.54 0.00 0.00 0.00 174.94 174.90 1sm8 s LYS 91 N -0.09 0.94 -0.13 2.79 1.02 -1.26 -1.94 119.74 121.06 1sm8 s LYS 91 Ca 0.47 -0.89 0.02 0.00 0.02 0.00 0.00 55.97 55.59 1sm8 s LYS 91 Cb -0.25 -0.98 0.00 0.00 -0.52 0.00 0.00 37.83 36.08 1sm8 s LYS 91 CO 0.31 0.23 -0.20 0.08 -0.92 0.00 0.00 175.35 174.85 1sm8 s VAL 92 N -1.05 2.28 -1.18 3.17 1.01 0.14 -4.91 120.40 119.86 1sm8 s VAL 92 Ca 0.01 -0.91 -0.17 0.00 0.00 0.00 0.00 61.98 60.91 1sm8 s VAL 92 Cb -0.09 -1.92 0.12 0.00 0.00 0.00 0.00 36.38 34.49 1sm8 s VAL 92 CO 0.02 0.54 1.50 0.00 0.00 0.00 0.00 175.10 177.16 1sm8 s ALA 93 N 0.67 3.54 0.27 5.51 0.00 -1.26 -0.60 121.76 129.90 1sm8 s ALA 93 Ca -0.10 -3.01 -0.30 0.00 0.00 0.00 0.00 51.96 48.56 1sm8 s ALA 93 Cb -0.16 -4.34 -0.09 0.00 0.00 0.00 0.00 23.12 18.52 1sm8 s ALA 93 CO 0.02 -3.08 1.09 -0.51 0.00 0.00 0.00 175.76 173.28 1sm8 s LEU 94 N 3.01 4.56 -0.02 0.00 1.43 0.85 -2.02 118.68 126.49 1sm8 s LEU 94 Ca 0.46 2.23 0.01 0.00 -1.03 0.00 0.00 54.13 55.80 1sm8 s LEU 94 Cb -0.00 -3.62 0.01 0.00 0.03 0.00 0.00 46.19 42.60 1sm8 s LEU 94 CO 0.01 -0.12 -0.03 -0.51 0.23 0.00 0.00 176.35 175.93 1sm8 s ILE 95 N -1.11 0.31 -0.54 -0.59 2.07 -0.64 0.31 121.20 121.02 1sm8 s ILE 95 Ca 0.44 -0.08 -0.22 0.00 -1.41 0.00 0.00 60.65 59.38 1sm8 s ILE 95 Cb -0.31 -0.32 0.05 0.00 0.13 0.00 0.00 42.46 42.01 1sm8 s ILE 95 CO 0.40 0.13 0.80 0.21 -1.91 0.00 0.00 174.94 174.57 1sm8 s ASN 96 N 0.41 6.28 0.00 4.50 3.84 -0.33 -1.61 114.94 128.03 1sm8 s ASN 96 Ca -0.04 -0.65 0.17 0.00 0.21 0.00 0.00 52.86 52.55 1sm8 s ASN 96 Cb -0.07 -2.37 0.62 0.00 -0.55 0.00 0.00 41.25 38.88 1sm8 s ASN 96 CO -0.01 -1.09 1.46 0.18 -2.79 0.00 0.00 177.10 174.85 1sm8 n LEU 97 N 6.89 1.52 -4.83 3.21 4.77 -0.13 0.74 117.00 129.18 1sm8 n LEU 97 Ca -0.02 -0.68 -0.32 0.00 -0.03 0.00 0.00 56.01 54.95 1sm8 n LEU 97 Cb 0.46 -0.13 -0.00 0.00 -2.33 0.00 0.00 43.42 41.42 1sm8 n LEU 97 CO 0.59 0.34 0.70 -0.62 -1.33 0.00 0.00 177.39 177.08 1sm8 s ASP 98 N -1.38 6.13 0.32 -1.43 2.15 -1.25 -4.84 116.67 116.38 1sm8 s ASP 98 Ca 0.28 1.66 0.19 0.00 0.43 0.00 0.00 52.55 55.12 1sm8 s ASP 98 Cb 0.15 -2.51 0.16 0.00 -0.30 0.00 0.00 42.92 40.41 1sm8 s ASP 98 CO 0.22 -0.93 1.44 -0.65 -0.17 0.00 0.00 175.17 175.08 1sm8 h PRO 99 N 0.47 0.00 0.00 4.34 0.11 -1.94 -3.27 132.00 131.71 1sm8 h PRO 99 Ca -0.46 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.65 1sm8 h PRO 99 Cb 1.20 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.31 1sm8 h PRO 99 CO 0.59 0.24 -0.04 0.00 -0.21 0.00 0.00 178.00 178.58 1sm8 n ALA 100 N -2.18 1.57 -2.65 -0.75 0.00 -1.26 -4.87 120.51 110.37 1sm8 n ALA 100 Ca 0.02 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.04 1sm8 n ALA 100 Cb 0.64 0.02 -0.04 0.00 0.00 0.00 0.00 19.45 20.07 1sm8 n ALA 100 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1sm8 s ALA 101 N -1.04 3.62 1.17 0.00 0.00 -1.26 -4.65 121.76 119.59 1sm8 s ALA 101 Ca 0.00 -0.08 -0.13 0.00 0.00 0.00 0.00 51.96 51.75 1sm8 s ALA 101 Cb 0.00 -3.28 0.26 0.00 0.00 0.00 0.00 23.12 20.10 1sm8 s ALA 101 CO 0.00 -0.85 0.88 -2.30 0.00 0.00 0.00 175.76 173.48 1sm8 n PRO 102 N 5.81 -2.34 -4.03 0.00 -0.02 -1.26 -4.56 135.00 128.60 1sm8 n PRO 102 Ca 0.05 -0.65 -0.28 0.00 -2.02 0.00 0.00 63.50 60.60 1sm8 n PRO 102 Cb 0.48 -2.11 -0.17 0.00 -0.02 0.00 0.00 33.50 31.68 1sm8 n PRO 102 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 1sm8 s ILE 103 N -2.38 1.25 -0.34 4.25 1.01 -0.06 -4.97 121.20 119.96 1sm8 s ILE 103 Ca 0.67 -0.44 -0.10 0.00 0.00 0.00 0.00 60.65 60.77 1sm8 s ILE 103 Cb -0.24 -1.21 0.01 0.00 0.01 0.00 0.00 42.46 41.03 1sm8 s ILE 103 CO 0.65 0.40 0.18 -0.69 0.00 0.00 0.00 174.94 175.48 1sm8 s VAL 104 N 1.52 4.64 -0.19 2.92 1.01 -1.26 -0.28 120.40 128.75 1sm8 s VAL 104 Ca 0.03 -0.57 -0.11 0.00 0.00 0.00 0.00 61.98 61.33 1sm8 s VAL 104 Cb -0.13 -3.45 -0.05 0.00 0.00 0.00 0.00 36.38 32.75 1sm8 s VAL 104 CO -0.08 -0.05 0.16 -0.69 0.00 0.00 0.00 175.10 174.44 1sm8 s VAL 105 N 1.60 5.39 -0.05 2.92 1.01 0.33 -4.98 120.40 126.62 1sm8 s VAL 105 Ca 0.04 0.25 0.01 0.00 0.00 0.00 0.00 61.98 62.27 1sm8 s VAL 105 Cb -0.18 -3.50 -0.03 0.00 0.00 0.00 0.00 36.38 32.67 1sm8 s VAL 105 CO 0.07 0.43 -0.04 -1.00 0.00 0.00 0.00 175.10 174.56 1sm8 s HIS 106 N 0.36 3.01 0.13 5.22 3.76 -1.26 -0.19 115.29 126.32 1sm8 s HIS 106 Ca 0.09 0.07 -0.35 0.00 -0.15 0.00 0.00 55.06 54.73 1sm8 s HIS 106 Cb -0.11 -1.71 -0.14 0.00 1.11 0.00 0.00 32.58 31.72 1sm8 s HIS 106 CO -0.01 0.39 1.54 -2.13 -0.85 0.00 0.00 174.74 173.68 1sm8 n ARG 107 N 2.00 1.91 0.00 1.40 0.63 -1.09 -0.89 116.66 120.62 1sm8 n ARG 107 Ca -0.17 0.69 0.00 0.00 -0.92 0.00 0.00 57.85 57.45 1sm8 n ARG 107 Cb 0.53 -2.43 0.00 0.00 0.45 0.00 0.00 32.46 31.01 1sm8 n ARG 107 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1sm8 n GLY 108 N 3.26 0.25 3.86 5.14 0.00 0.87 -4.97 105.19 113.59 1sm8 n GLY 108 Ca 0.18 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.88 1sm8 n GLY 108 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1sm8 s ASP 109 N -2.10 6.58 -0.37 1.61 1.01 -0.07 -4.76 116.67 118.56 1sm8 s ASP 109 Ca 0.00 1.37 -0.23 0.00 0.71 0.00 0.00 52.55 54.41 1sm8 s ASP 109 Cb 0.00 -2.43 0.01 0.00 1.01 0.00 0.00 42.92 41.52 1sm8 s ASP 109 CO 0.00 -0.50 0.76 -0.13 0.21 0.00 0.00 175.17 175.51 1sm8 s ARG 110 N -3.96 3.69 -0.00 8.23 0.52 -1.26 -0.56 118.95 125.61 1sm8 s ARG 110 Ca 0.55 0.21 0.15 0.00 -0.52 0.00 0.00 55.73 56.13 1sm8 s ARG 110 Cb -0.10 -3.83 -0.18 0.00 0.52 0.00 0.00 34.95 31.36 1sm8 s ARG 110 CO 0.31 -0.86 0.62 0.44 0.02 0.00 0.00 175.30 175.83 1sm8 n ILE 111 N 5.79 0.00 -3.73 1.52 -5.35 0.19 -4.97 119.36 112.81 1sm8 n ILE 111 Ca 0.02 -0.16 -0.02 0.00 -0.27 0.00 0.00 62.75 62.32 1sm8 n ILE 111 Cb 0.48 0.89 -0.01 0.00 -1.74 0.00 0.00 39.64 39.26 1sm8 n ILE 111 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1sm8 s ALA 112 N -2.55 -1.81 0.07 -1.28 0.00 -1.22 -4.50 121.76 110.46 1sm8 s ALA 112 Ca 0.04 0.23 0.07 0.00 0.00 0.00 0.00 51.96 52.30 1sm8 s ALA 112 Cb 0.12 0.58 -0.03 0.00 0.00 0.00 0.00 23.12 23.79 1sm8 s ALA 112 CO 0.64 -1.05 -0.18 1.14 0.00 0.00 0.00 175.76 176.31 1sm8 s GLN 113 N -2.95 1.08 -0.19 0.00 -2.07 -0.89 0.95 119.66 115.59 1sm8 s GLN 113 Ca 0.14 -0.98 -0.03 0.00 -1.82 0.00 0.00 55.36 52.66 1sm8 s GLN 113 Cb 0.00 -1.21 -0.01 0.00 -1.09 0.00 0.00 33.01 30.70 1sm8 s GLN 113 CO 0.01 0.29 -0.05 -1.17 -1.32 0.00 0.00 175.29 173.05 1sm8 s LEU 114 N -1.54 2.97 0.28 2.60 2.96 0.13 -1.01 118.68 125.06 1sm8 s LEU 114 Ca 0.04 -0.32 0.08 0.00 -0.22 0.00 0.00 54.13 53.72 1sm8 s LEU 114 Cb -0.09 -1.74 -0.04 0.00 0.50 0.00 0.00 46.19 44.82 1sm8 s LEU 114 CO 0.03 0.05 0.11 -0.76 -1.32 0.00 0.00 176.35 174.46 1sm8 s LEU 115 N 1.05 3.47 -0.06 -0.68 1.02 0.52 -1.61 118.68 122.40 1sm8 s LEU 115 Ca 0.01 -0.50 0.01 0.00 0.02 0.00 0.00 54.13 53.67 1sm8 s LEU 115 Cb -0.15 -2.00 0.02 0.00 0.02 0.00 0.00 46.19 44.09 1sm8 s LEU 115 CO -0.00 -0.08 -0.05 -0.69 0.02 0.00 0.00 176.35 175.55 1sm8 s VAL 116 N -2.26 0.64 0.27 -1.59 1.01 -1.26 0.13 120.40 117.33 1sm8 s VAL 116 Ca 0.33 -0.15 0.03 0.00 0.00 0.00 0.00 61.98 62.19 1sm8 s VAL 116 Cb -0.06 -0.66 -0.05 0.00 0.00 0.00 0.00 36.38 35.60 1sm8 s VAL 116 CO 0.23 0.26 0.05 -1.10 0.00 0.00 0.00 175.10 174.54 1sm8 s GLN 117 N 1.09 1.45 0.59 2.72 -0.21 -0.64 -4.97 119.66 119.68 1sm8 s GLN 117 Ca -0.08 -1.77 -0.09 0.00 0.02 0.00 0.00 55.36 53.43 1sm8 s GLN 117 Cb -0.14 -0.55 -0.03 0.00 1.00 0.00 0.00 33.01 33.29 1sm8 s GLN 117 CO -0.01 -0.20 0.96 1.03 -2.12 0.00 0.00 175.29 174.95 1sm8 s ARG 118 N -3.94 3.46 -0.07 2.91 0.52 -1.26 0.01 118.95 120.58 1sm8 s ARG 118 Ca 0.34 0.51 -0.03 0.00 -0.52 0.00 0.00 55.73 56.03 1sm8 s ARG 118 Cb 0.07 -2.17 0.04 0.00 0.52 0.00 0.00 34.95 33.41 1sm8 s ARG 118 CO 0.12 -0.52 0.14 0.54 0.02 0.00 0.00 175.30 175.61 1sm8 s VAL 119 N -3.06 -0.10 -0.12 3.52 0.11 0.88 -4.67 120.40 116.98 1sm8 s VAL 119 Ca 0.53 0.23 -0.29 0.00 -2.93 0.00 0.00 61.98 59.51 1sm8 s VAL 119 Cb -0.11 -0.24 -0.05 0.00 -1.53 0.00 0.00 36.38 34.45 1sm8 s VAL 119 CO 0.50 0.09 1.82 -1.61 -3.33 0.00 0.00 175.10 172.58 1sm8 s GLU 120 N 1.44 3.86 -1.26 1.54 0.41 -1.26 -4.71 118.70 118.72 1sm8 s GLU 120 Ca -0.06 2.09 -0.09 0.00 -0.41 0.00 0.00 54.97 56.50 1sm8 s GLU 120 Cb -0.12 -4.12 0.18 0.00 -1.78 0.00 0.00 34.13 28.30 1sm8 s GLU 120 CO -0.06 -1.25 1.86 1.28 -0.49 0.00 0.00 175.26 176.60 1sm8 n LEU 121 N 8.48 6.69 -4.69 1.80 4.77 -1.26 -4.99 117.00 127.80 1sm8 n LEU 121 Ca 0.21 -4.72 -0.37 0.00 -0.03 0.00 0.00 56.01 51.10 1sm8 n LEU 121 Cb 0.44 -1.45 0.07 0.00 -2.33 0.00 0.00 43.42 40.14 1sm8 n LEU 121 CO 0.65 1.44 0.79 1.33 -1.33 0.00 0.00 177.39 180.27 1sm8 n VAL 122 N 3.05 4.48 -3.82 4.08 0.24 -1.26 -5.01 118.33 120.10 1sm8 n VAL 122 Ca 0.39 -0.48 -0.36 0.00 -2.04 0.00 0.00 64.34 61.85 1sm8 n VAL 122 Cb 0.36 -1.38 -0.13 0.00 -1.47 0.00 0.00 33.84 31.22 1sm8 n VAL 122 CO 0.00 0.00 0.00 -0.70 -2.14 0.00 0.00 176.83 173.99 1sm8 s GLU 123 N -3.25 3.54 0.11 7.34 2.12 -1.26 -5.08 118.70 122.21 1sm8 s GLU 123 Ca 0.81 -0.54 -0.30 0.00 0.36 0.00 0.00 54.97 55.29 1sm8 s GLU 123 Cb -0.38 -3.19 -0.06 0.00 0.26 0.00 0.00 34.13 30.75 1sm8 s GLU 123 CO 0.42 -0.19 1.17 -0.51 -0.54 0.00 0.00 175.26 175.61 1sm8 s LEU 124 N 1.56 4.41 -0.40 2.70 1.02 -1.26 -5.01 118.68 121.70 1sm8 s LEU 124 Ca 0.06 2.06 0.03 0.00 0.02 0.00 0.00 54.13 56.30 1sm8 s LEU 124 Cb -0.15 -3.59 0.11 0.00 0.02 0.00 0.00 46.19 42.59 1sm8 s LEU 124 CO 0.01 -0.39 0.15 -0.69 0.02 0.00 0.00 176.35 175.44 1sm8 s VAL 125 N 0.57 1.99 0.32 -1.59 1.01 -1.26 -5.10 120.40 116.35 1sm8 s VAL 125 Ca 0.55 -2.50 -0.29 0.00 0.00 0.00 0.00 61.98 59.75 1sm8 s VAL 125 Cb -0.30 -2.44 -0.10 0.00 0.00 0.00 0.00 36.38 33.54 1sm8 s VAL 125 CO 0.32 -0.72 1.41 -0.70 0.00 0.00 0.00 175.10 175.41 1sm8 s GLU 126 N 0.59 4.25 0.10 2.72 2.12 -1.26 -5.01 118.70 122.22 1sm8 s GLU 126 Ca 0.14 2.36 0.05 0.00 0.36 0.00 0.00 54.97 57.88 1sm8 s GLU 126 Cb -0.22 -3.05 -0.03 0.00 0.26 0.00 0.00 34.13 31.09 1sm8 s GLU 126 CO -0.07 -0.37 -0.14 0.14 -0.54 0.00 0.00 175.26 174.28 1sm8 s VAL 127 N -0.81 1.24 0.15 3.70 -7.23 -1.26 -5.05 120.40 111.14 1sm8 s VAL 127 Ca 0.53 -1.58 -0.15 0.00 -1.81 0.00 0.00 61.98 58.97 1sm8 s VAL 127 Cb -0.43 -1.38 0.03 0.00 0.56 0.00 0.00 36.38 35.16 1sm8 s VAL 127 CO 0.53 -0.36 1.76 0.77 -0.31 0.00 0.00 175.10 177.49 1sm8 h SER 128 N 3.76 0.58 -4.70 4.85 4.64 -1.96 -3.46 113.55 117.26 1sm8 h SER 128 Ca -0.40 -0.09 0.07 0.00 -0.47 0.00 0.00 61.79 60.90 1sm8 h SER 128 Cb 1.19 -0.15 -0.15 0.00 -0.31 0.00 0.00 62.40 62.98 1sm8 h SER 128 CO 0.47 0.50 0.41 -0.94 -0.87 0.00 0.00 176.83 176.40 1sm8 s SER 129 N -5.76 -0.43 0.18 4.97 1.04 -1.26 -5.02 113.70 107.42 1sm8 s SER 129 Ca -0.13 0.08 -0.11 0.00 0.48 0.00 0.00 55.95 56.26 1sm8 s SER 129 Cb 0.11 0.44 0.09 0.00 0.10 0.00 0.00 66.02 66.76 1sm8 s SER 129 CO 0.75 -0.68 1.76 -0.26 0.98 0.00 0.00 173.24 175.79 1sm8 h PHE 130 N 2.11 0.93 0.22 5.02 0.05 -1.90 -0.58 116.94 122.79 1sm8 h PHE 130 Ca -0.25 -0.05 -0.01 0.00 3.82 0.00 0.00 57.97 61.48 1sm8 h PHE 130 Cb 1.25 -0.29 -0.00 0.00 2.00 0.00 0.00 35.95 38.90 1sm8 h PHE 130 CO 0.26 0.72 -0.14 0.22 -0.18 0.00 0.00 178.31 179.19 1sm8 h ASP 131 N 0.88 -0.34 0.19 2.17 1.82 -1.94 2.12 116.42 121.32 1sm8 h ASP 131 Ca 0.22 0.02 -0.02 0.00 -0.39 0.00 0.00 57.03 56.86 1sm8 h ASP 131 Cb 0.15 0.10 -0.00 0.00 0.68 0.00 0.00 39.33 40.26 1sm8 h ASP 131 CO -0.02 -0.22 -0.10 -0.33 -1.61 0.00 0.00 179.24 176.95 1sm8 h GLU 132 N -0.35 0.00 -0.01 0.28 5.08 -1.92 -0.98 114.58 116.69 1sm8 h GLU 132 Ca -0.02 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 1sm8 h GLU 132 Cb 0.29 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.54 1sm8 h GLU 132 CO 0.02 0.10 -0.35 0.00 -1.00 0.00 0.00 179.01 177.77 1sm8 n ALA 133 N -2.37 3.28 -2.29 3.43 0.00 -0.24 -4.94 120.51 117.37 1sm8 n ALA 133 Ca -0.02 -0.42 -0.02 0.00 0.00 0.00 0.00 53.44 52.97 1sm8 n ALA 133 Cb 0.19 -1.09 0.00 0.00 0.00 0.00 0.00 19.45 18.56 1sm8 n ALA 133 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1sm8 n GLY 134 N 1.38 0.55 0.30 0.00 0.00 0.89 -4.97 105.19 103.34 1sm8 n GLY 134 Ca 0.10 -0.72 0.08 0.00 0.00 0.00 0.00 46.02 45.48 1sm8 n GLY 134 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1sm8 n LEU 135 N -0.54 2.70 0.00 0.99 4.77 0.68 -4.98 117.00 120.63 1sm8 n LEU 135 Ca -0.01 -2.79 0.00 0.00 -0.03 0.00 0.00 56.01 53.18 1sm8 n LEU 135 Cb 0.51 -0.37 0.00 0.00 -2.33 0.00 0.00 43.42 41.23 1sm8 n LEU 135 CO 0.04 0.67 0.18 0.00 -1.33 0.00 0.00 177.39 176.95