#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1i18 s PHE 2 N 0.00 -0.21 0.00 2.03 -0.12 -1.26 -5.07 117.98 113.35 1i18 s PHE 2 Ca 0.00 0.29 0.00 0.00 -0.05 0.00 0.00 56.93 57.17 1i18 s PHE 2 Cb 0.00 0.49 0.00 0.00 -0.63 0.00 0.00 43.02 42.88 1i18 s PHE 2 CO 0.00 -0.23 0.00 0.25 -0.05 0.00 0.00 175.22 175.19 1i18 n THR 3 N 0.40 0.00 -1.74 -4.49 -2.24 -1.26 -4.98 114.28 99.98 1i18 n THR 3 Ca -0.04 0.00 -0.09 0.00 -2.27 0.00 0.00 64.05 61.65 1i18 n THR 3 Cb 0.59 0.00 -0.02 0.00 -2.10 0.00 0.00 70.33 68.79 1i18 n THR 3 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1i18 n GLY 4 N -0.07 0.29 3.73 3.38 0.00 -1.26 -4.85 105.19 106.42 1i18 n GLY 4 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 1i18 n GLY 4 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1i18 s ILE 5 N -2.02 4.58 0.09 -0.61 1.01 -1.26 -4.60 121.20 118.40 1i18 s ILE 5 Ca 0.00 1.93 -0.21 0.00 0.00 0.00 0.00 60.65 62.37 1i18 s ILE 5 Cb 0.00 -4.26 -0.07 0.00 0.01 0.00 0.00 42.46 38.14 1i18 s ILE 5 CO 0.00 0.33 0.63 -0.69 0.00 0.00 0.00 174.94 175.20 1i18 s VAL 6 N 0.01 4.65 0.21 2.92 1.01 -1.26 -4.97 120.40 122.97 1i18 s VAL 6 Ca 0.44 1.35 -0.03 0.00 0.00 0.00 0.00 61.98 63.75 1i18 s VAL 6 Cb -0.22 -3.97 -0.02 0.00 0.00 0.00 0.00 36.38 32.17 1i18 s VAL 6 CO 0.28 0.54 1.56 1.56 0.00 0.00 0.00 175.10 179.04 1i18 h GLN 7 N 4.56 0.59 -3.46 2.72 1.08 -1.95 -3.48 115.11 115.18 1i18 h GLN 7 Ca -0.49 -0.32 -0.03 0.00 -1.45 0.00 0.00 58.65 56.37 1i18 h GLN 7 Cb 1.21 0.01 -0.07 0.00 -0.05 0.00 0.00 27.48 28.58 1i18 h GLN 7 CO 0.64 0.91 -0.00 0.20 -0.95 0.00 0.00 178.83 179.63 1i18 s GLY 8 N -4.05 0.39 0.47 3.46 0.00 -0.97 -5.04 107.32 101.57 1i18 s GLY 8 Ca -0.08 -0.74 0.06 0.00 0.00 0.00 0.00 44.72 43.96 1i18 s GLY 8 CO 0.83 -0.48 0.19 -0.51 0.00 0.00 0.00 173.10 173.14 1i18 s THR 9 N -3.87 1.89 0.01 0.90 -4.23 -1.26 0.99 115.64 110.08 1i18 s THR 9 Ca 0.19 -1.72 -0.03 0.00 -1.18 0.00 0.00 61.69 58.95 1i18 s THR 9 Cb -0.02 -2.61 -0.01 0.00 1.34 0.00 0.00 72.50 71.19 1i18 s THR 9 CO 0.09 0.00 0.05 0.00 -0.54 0.00 0.00 174.62 174.22 1i18 s ALA 10 N -2.70 -0.09 -0.28 3.99 0.00 0.15 -4.18 121.76 118.65 1i18 s ALA 10 Ca 0.32 -0.37 -0.07 0.00 0.00 0.00 0.00 51.96 51.84 1i18 s ALA 10 Cb 0.02 0.13 -0.01 0.00 0.00 0.00 0.00 23.12 23.26 1i18 s ALA 10 CO 0.18 -0.18 0.08 0.21 0.00 0.00 0.00 175.76 176.05 1i18 s LYS 11 N -1.40 3.31 0.16 0.00 2.20 -0.86 0.89 119.74 124.03 1i18 s LYS 11 Ca -0.15 -0.71 -0.31 0.00 -0.36 0.00 0.00 55.97 54.43 1i18 s LYS 11 Cb -0.09 -3.37 -0.11 0.00 -1.51 0.00 0.00 37.83 32.75 1i18 s LYS 11 CO 0.00 -0.35 1.81 -1.17 -0.36 0.00 0.00 175.35 175.27 1i18 s LEU 12 N 1.55 4.39 0.00 5.43 2.96 0.83 0.15 118.68 133.99 1i18 s LEU 12 Ca 0.04 2.82 0.00 0.00 -0.22 0.00 0.00 54.13 56.77 1i18 s LEU 12 Cb -0.16 -3.58 0.00 0.00 0.50 0.00 0.00 46.19 42.95 1i18 s LEU 12 CO 0.03 -1.00 0.00 0.55 -1.32 0.00 0.00 176.35 174.61 1i18 n VAL 13 N 4.47 0.00 -3.77 1.68 3.14 -0.76 -1.35 118.33 121.73 1i18 n VAL 13 Ca 0.17 0.00 -0.13 0.00 -2.96 0.00 0.00 64.34 61.42 1i18 n VAL 13 Cb 0.37 -0.79 -0.09 0.00 -1.06 0.00 0.00 33.84 32.26 1i18 n VAL 13 CO 0.00 0.00 0.00 -0.55 -6.46 0.00 0.00 176.83 169.82 1i18 s SER 14 N -2.91 -0.22 -0.09 6.55 0.15 -1.14 -4.81 113.70 111.23 1i18 s SER 14 Ca 0.00 0.25 -0.01 0.00 0.70 0.00 0.00 55.95 56.89 1i18 s SER 14 Cb 0.00 0.42 -0.03 0.00 -1.71 0.00 0.00 66.02 64.70 1i18 s SER 14 CO 0.00 -0.33 -0.03 -0.63 1.20 0.00 0.00 173.24 173.45 1i18 s ILE 15 N -0.82 4.04 -0.28 6.45 1.01 -1.26 -1.00 121.20 129.33 1i18 s ILE 15 Ca -0.09 -0.34 -0.06 0.00 0.00 0.00 0.00 60.65 60.16 1i18 s ILE 15 Cb -0.04 -2.70 0.01 0.00 0.01 0.00 0.00 42.46 39.74 1i18 s ILE 15 CO 0.03 0.58 0.05 -1.81 0.00 0.00 0.00 174.94 173.79 1i18 s ASP 16 N -0.62 4.97 -0.35 3.58 1.01 0.18 -4.97 116.67 120.47 1i18 s ASP 16 Ca 0.10 -0.66 -0.10 0.00 0.71 0.00 0.00 52.55 52.60 1i18 s ASP 16 Cb -0.12 -1.85 0.01 0.00 1.01 0.00 0.00 42.92 41.98 1i18 s ASP 16 CO 0.02 -0.16 0.18 -1.61 0.21 0.00 0.00 175.17 173.82 1i18 s GLU 17 N 1.49 3.01 -0.13 8.23 2.02 -1.26 0.86 118.70 132.92 1i18 s GLU 17 Ca 0.03 -0.95 0.01 0.00 0.02 0.00 0.00 54.97 54.08 1i18 s GLU 17 Cb -0.17 -3.66 -0.01 0.00 0.10 0.00 0.00 34.13 30.39 1i18 s GLU 17 CO 0.01 -0.59 -0.16 0.15 0.02 0.00 0.00 175.26 174.70 1i18 s LYS 18 N 1.57 3.29 0.51 1.61 -0.14 -0.27 -4.97 119.74 121.34 1i18 s LYS 18 Ca 0.03 -0.73 0.28 0.00 -1.36 0.00 0.00 55.97 54.19 1i18 s LYS 18 Cb -0.18 -2.56 1.39 0.00 -1.68 0.00 0.00 37.83 34.79 1i18 s LYS 18 CO 0.06 0.18 1.87 -1.00 -0.76 0.00 0.00 175.35 175.70 1i18 h PRO 19 N 6.80 0.10 -0.09 -1.68 0.13 -2.02 0.49 132.00 135.73 1i18 h PRO 19 Ca -0.25 -0.01 -0.24 0.00 -0.87 0.00 0.00 66.00 64.63 1i18 h PRO 19 Cb 1.22 -0.02 0.01 0.00 0.13 0.00 0.00 31.00 32.34 1i18 h PRO 19 CO 0.54 0.06 -0.89 -0.91 -0.23 0.00 0.00 178.00 176.58 1i18 h ASN 20 N 0.10 0.94 -5.00 1.44 2.35 -2.03 -3.47 115.58 109.92 1i18 h ASN 20 Ca 0.45 -0.67 -0.08 0.00 -0.55 0.00 0.00 56.30 55.45 1i18 h ASN 20 Cb 1.61 -0.28 -0.19 0.00 0.05 0.00 0.00 38.32 39.50 1i18 h ASN 20 CO -0.06 1.47 0.03 -0.36 -1.65 0.00 0.00 177.43 176.87 1i18 s PHE 21 N -3.58 -0.49 0.06 1.19 0.08 0.17 -4.98 117.98 110.43 1i18 s PHE 21 Ca -0.10 0.79 -0.15 0.00 0.12 0.00 0.00 56.93 57.59 1i18 s PHE 21 Cb 0.08 0.30 -0.06 0.00 -0.57 0.00 0.00 43.02 42.77 1i18 s PHE 21 CO 0.91 -0.54 0.47 0.50 -0.10 0.00 0.00 175.22 176.46 1i18 s ARG 22 N -1.36 3.96 -0.01 0.44 3.52 -0.44 -1.11 118.95 123.95 1i18 s ARG 22 Ca -0.11 0.45 0.04 0.00 -0.13 0.00 0.00 55.73 55.98 1i18 s ARG 22 Cb -0.02 -3.13 -0.01 0.00 -1.56 0.00 0.00 34.95 30.23 1i18 s ARG 22 CO 0.07 0.62 -0.13 0.99 -0.81 0.00 0.00 175.30 176.04 1i18 s THR 23 N -1.21 1.02 0.00 4.11 2.01 0.25 -0.30 115.64 121.52 1i18 s THR 23 Ca 0.29 -0.55 0.04 0.00 0.31 0.00 0.00 61.69 61.78 1i18 s THR 23 Cb -0.16 -0.85 -0.01 0.00 0.01 0.00 0.00 72.50 71.48 1i18 s THR 23 CO 0.16 0.29 -0.12 -1.00 -0.69 0.00 0.00 174.62 173.26 1i18 s HIS 24 N -0.30 1.05 -0.07 4.92 3.76 -0.27 0.47 115.29 124.86 1i18 s HIS 24 Ca 0.05 -0.23 0.05 0.00 -0.15 0.00 0.00 55.06 54.77 1i18 s HIS 24 Cb -0.05 -0.67 -0.00 0.00 1.11 0.00 0.00 32.58 32.97 1i18 s HIS 24 CO -0.00 -0.01 -0.21 0.08 -0.85 0.00 0.00 174.74 173.74 1i18 s VAL 25 N -0.41 1.79 0.46 -0.90 1.01 -0.17 0.11 120.40 122.28 1i18 s VAL 25 Ca 0.03 -0.90 0.05 0.00 0.00 0.00 0.00 61.98 61.17 1i18 s VAL 25 Cb -0.05 -1.54 -0.04 0.00 0.00 0.00 0.00 36.38 34.75 1i18 s VAL 25 CO -0.00 0.50 0.13 0.68 0.00 0.00 0.00 175.10 176.41 1i18 s VAL 26 N 0.13 1.86 -0.30 2.92 -7.23 -0.57 -1.83 120.40 115.37 1i18 s VAL 26 Ca -0.09 -1.81 -0.09 0.00 -1.81 0.00 0.00 61.98 58.17 1i18 s VAL 26 Cb -0.15 -2.67 -0.01 0.00 0.56 0.00 0.00 36.38 34.11 1i18 s VAL 26 CO 0.05 0.00 0.14 -0.70 -0.31 0.00 0.00 175.10 174.28 1i18 s GLU 27 N -3.91 3.41 -0.15 4.82 2.12 0.39 -0.72 118.70 124.65 1i18 s GLU 27 Ca 0.30 -0.67 -0.26 0.00 0.36 0.00 0.00 54.97 54.70 1i18 s GLU 27 Cb 0.04 -3.53 -0.01 0.00 0.26 0.00 0.00 34.13 30.88 1i18 s GLU 27 CO 0.16 -0.37 0.86 -1.17 -0.54 0.00 0.00 175.26 174.20 1i18 s LEU 28 N 1.62 4.20 1.25 2.70 2.96 -0.38 -2.02 118.68 129.00 1i18 s LEU 28 Ca 0.05 1.25 -0.19 0.00 -0.22 0.00 0.00 54.13 55.02 1i18 s LEU 28 Cb -0.17 -3.30 0.30 0.00 0.50 0.00 0.00 46.19 43.53 1i18 s LEU 28 CO 0.06 -0.40 1.04 -2.16 -1.32 0.00 0.00 176.35 173.58 1i18 s PRO 29 N 2.05 -1.61 0.25 0.98 0.04 -1.26 -4.45 135.00 131.01 1i18 s PRO 29 Ca 0.40 0.12 -0.06 0.00 0.04 0.00 0.00 61.00 61.51 1i18 s PRO 29 Cb -0.17 -1.53 0.27 0.00 0.04 0.00 0.00 34.50 33.11 1i18 s PRO 29 CO 0.14 -4.00 1.93 0.22 0.04 0.00 0.00 177.00 175.32 1i18 h ASP 30 N -2.80 1.15 -0.02 6.66 1.82 -1.96 0.31 116.42 121.58 1i18 h ASP 30 Ca -0.47 -0.03 0.00 0.00 -0.39 0.00 0.00 57.03 56.14 1i18 h ASP 30 Cb 1.32 -0.29 0.00 0.00 0.68 0.00 0.00 39.33 41.04 1i18 h ASP 30 CO 0.36 0.83 0.00 0.00 -1.61 0.00 0.00 179.24 178.82 1i18 n HIS 31 N -4.38 0.00 0.25 0.28 1.44 -1.26 -3.32 115.22 108.24 1i18 n HIS 31 Ca 0.12 -0.00 0.04 0.00 -2.01 0.00 0.00 57.72 55.87 1i18 n HIS 31 Cb 0.02 0.00 -0.06 0.00 0.12 0.00 0.00 29.99 30.07 1i18 n HIS 31 CO 0.00 0.00 0.00 -1.33 -2.81 0.00 0.00 176.34 172.20 1i18 n MET 32 N 0.14 2.47 -0.12 -1.40 2.81 -0.93 -4.52 117.12 115.57 1i18 n MET 32 Ca 0.19 -0.04 -0.13 0.00 -1.81 0.00 0.00 57.70 55.91 1i18 n MET 32 Cb 0.35 -1.05 -0.02 0.00 -0.71 0.00 0.00 33.22 31.78 1i18 n MET 32 CO 0.00 0.00 0.00 -0.07 1.51 0.00 0.00 175.97 177.41 1i18 h LEU 33 N 0.00 1.01 -9.41 4.03 3.38 -0.40 -3.36 115.31 110.56 1i18 h LEU 33 Ca 0.00 -0.47 -0.54 0.00 0.09 0.00 0.00 57.88 56.96 1i18 h LEU 33 Cb 0.30 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.75 1i18 h LEU 33 CO 0.00 1.27 0.46 -0.62 0.09 0.00 0.00 178.44 179.64 1i18 s ASP 34 N -6.85 7.26 0.00 -0.43 -1.08 -1.24 -3.83 116.67 110.50 1i18 s ASP 34 Ca -0.11 1.76 0.00 0.00 -0.52 0.00 0.00 52.55 53.68 1i18 s ASP 34 Cb 0.11 -2.57 0.00 0.00 -1.46 0.00 0.00 42.92 39.00 1i18 s ASP 34 CO 0.88 -0.35 0.00 0.61 0.52 0.00 0.00 175.17 176.83 1i18 n GLY 35 N 3.03 3.04 3.76 2.66 0.00 -1.26 -5.01 105.19 111.41 1i18 n GLY 35 Ca 0.07 -0.84 -0.37 0.00 0.00 0.00 0.00 46.02 44.88 1i18 n GLY 35 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1i18 s LEU 36 N 0.00 3.94 0.16 0.99 0.20 -1.25 -5.03 118.68 117.69 1i18 s LEU 36 Ca 0.00 2.44 -0.12 0.00 0.69 0.00 0.00 54.13 57.15 1i18 s LEU 36 Cb 0.00 -4.28 0.00 0.00 -0.43 0.00 0.00 46.19 41.49 1i18 s LEU 36 CO 0.00 -1.15 0.35 -1.83 -0.29 0.00 0.00 176.35 173.42 1i18 s GLU 37 N -2.81 1.18 0.58 1.98 -1.05 -1.26 -5.04 118.70 112.29 1i18 s GLU 37 Ca 0.67 -1.05 -0.19 0.00 -0.15 0.00 0.00 54.97 54.25 1i18 s GLU 37 Cb -0.32 0.42 -0.04 0.00 -0.44 0.00 0.00 34.13 33.74 1i18 s GLU 37 CO 0.38 -0.45 1.19 0.95 0.95 0.00 0.00 175.26 178.28 1i18 s THR 38 N -3.93 2.78 0.00 1.83 -4.23 -1.26 -1.67 115.64 109.16 1i18 s THR 38 Ca 0.13 0.48 0.00 0.00 -1.18 0.00 0.00 61.69 61.13 1i18 s THR 38 Cb 0.02 -3.19 0.00 0.00 1.34 0.00 0.00 72.50 70.67 1i18 s THR 38 CO -0.02 -0.11 0.00 0.61 -0.54 0.00 0.00 174.62 174.56 1i18 n GLY 39 N 0.41 1.93 3.82 3.99 0.00 -0.22 -4.90 105.19 110.22 1i18 n GLY 39 Ca 0.13 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.82 1i18 n GLY 39 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i18 s ALA 40 N -3.48 2.89 -0.43 4.61 0.00 -0.67 -4.61 121.76 120.07 1i18 s ALA 40 Ca 0.00 0.36 -0.17 0.00 0.00 0.00 0.00 51.96 52.15 1i18 s ALA 40 Cb 0.00 -3.19 0.03 0.00 0.00 0.00 0.00 23.12 19.96 1i18 s ALA 40 CO 0.00 -0.48 0.41 -1.54 0.00 0.00 0.00 175.76 174.15 1i18 s SER 41 N -2.71 6.17 -0.12 0.00 1.04 -1.13 -1.30 113.70 115.65 1i18 s SER 41 Ca 0.63 -0.82 -0.14 0.00 0.48 0.00 0.00 55.95 56.10 1i18 s SER 41 Cb -0.14 -2.21 -0.05 0.00 0.10 0.00 0.00 66.02 63.73 1i18 s SER 41 CO 0.31 -0.57 0.33 -0.69 0.98 0.00 0.00 173.24 173.59 1i18 s VAL 42 N 1.99 5.25 -0.27 5.02 1.01 0.86 0.23 120.40 134.49 1i18 s VAL 42 Ca 0.09 0.63 -0.15 0.00 0.00 0.00 0.00 61.98 62.56 1i18 s VAL 42 Cb -0.18 -3.65 -0.04 0.00 0.00 0.00 0.00 36.38 32.51 1i18 s VAL 42 CO 0.12 0.44 0.37 0.00 0.00 0.00 0.00 175.10 176.03 1i18 s ALA 43 N 0.02 3.56 -0.55 5.51 0.00 -0.44 -0.91 121.76 128.95 1i18 s ALA 43 Ca 0.19 -0.84 -0.22 0.00 0.00 0.00 0.00 51.96 51.09 1i18 s ALA 43 Cb -0.14 -2.70 0.05 0.00 0.00 0.00 0.00 23.12 20.33 1i18 s ALA 43 CO 0.07 -0.66 0.86 -1.01 0.00 0.00 0.00 175.76 175.01 1i18 s HIS 44 N 2.06 2.85 -0.47 0.00 3.76 -0.32 -1.69 115.29 121.48 1i18 s HIS 44 Ca 0.15 -0.24 0.00 0.00 -0.15 0.00 0.00 55.06 54.82 1i18 s HIS 44 Cb -0.16 -3.96 0.00 0.00 1.11 0.00 0.00 32.58 29.58 1i18 s HIS 44 CO 0.10 -1.30 0.00 -1.71 -0.85 0.00 0.00 174.74 170.98 1i18 n ASN 45 N 7.13 -4.35 0.00 1.40 2.85 0.88 -1.71 115.26 121.46 1i18 n ASN 45 Ca -0.01 0.11 0.00 0.00 -0.11 0.00 0.00 54.58 54.57 1i18 n ASN 45 Cb 0.47 -3.02 0.00 0.00 1.24 0.00 0.00 39.78 38.47 1i18 n ASN 45 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1i18 n GLY 46 N 0.45 0.94 3.50 8.20 0.00 -1.24 -4.93 105.19 112.10 1i18 n GLY 46 Ca -0.04 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.55 1i18 n GLY 46 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i18 s LEU 49 N 1.49 1.82 0.09 0.00 2.34 -0.09 -4.95 118.68 119.38 1i18 s LEU 49 Ca 0.58 -0.74 0.02 0.00 0.06 0.00 0.00 54.13 54.05 1i18 s LEU 49 Cb -0.28 0.71 -0.04 0.00 -0.56 0.00 0.00 46.19 46.02 1i18 s LEU 49 CO 0.27 -0.65 0.17 -0.89 -1.06 0.00 0.00 176.35 174.19 1i18 s THR 50 N -3.68 5.01 -0.21 5.48 2.01 -1.26 -0.10 115.64 122.89 1i18 s THR 50 Ca 0.04 -0.63 -0.29 0.00 0.31 0.00 0.00 61.69 61.12 1i18 s THR 50 Cb 0.05 -3.47 0.00 0.00 0.01 0.00 0.00 72.50 69.09 1i18 s THR 50 CO -0.10 0.07 1.12 -0.69 -0.69 0.00 0.00 174.62 174.33 1i18 s VAL 51 N -1.53 4.54 0.04 3.82 1.01 -0.42 -2.32 120.40 125.54 1i18 s VAL 51 Ca 0.33 1.85 -0.18 0.00 0.00 0.00 0.00 61.98 63.98 1i18 s VAL 51 Cb -0.12 -4.21 -0.18 0.00 0.00 0.00 0.00 36.38 31.87 1i18 s VAL 51 CO 0.26 -0.18 1.23 0.71 0.00 0.00 0.00 175.10 177.11 1i18 h THR 52 N 5.48 1.37 -2.19 3.92 1.35 0.03 -0.56 112.91 122.31 1i18 h THR 52 Ca -0.21 -1.80 -0.06 0.00 -0.55 0.00 0.00 66.41 63.79 1i18 h THR 52 Cb 1.07 2.19 -0.18 0.00 -1.73 0.00 0.00 68.15 69.50 1i18 h THR 52 CO 0.98 0.54 0.16 -0.70 -0.25 0.00 0.00 175.52 176.25 1i18 s GLU 53 N -3.70 1.06 -0.16 4.72 2.12 -0.90 -4.79 118.70 117.05 1i18 s GLU 53 Ca -0.13 0.14 -0.07 0.00 0.36 0.00 0.00 54.97 55.27 1i18 s GLU 53 Cb 0.05 0.50 -0.04 0.00 0.26 0.00 0.00 34.13 34.90 1i18 s GLU 53 CO 0.82 -0.35 0.08 0.42 -0.54 0.00 0.00 175.26 175.69 1i18 s ILE 54 N -1.51 4.96 -0.88 -3.70 1.01 -1.26 0.51 121.20 120.33 1i18 s ILE 54 Ca -0.10 0.02 0.01 0.00 0.00 0.00 0.00 60.65 60.58 1i18 s ILE 54 Cb -0.00 -3.21 0.30 0.00 0.01 0.00 0.00 42.46 39.57 1i18 s ILE 54 CO 0.07 0.51 1.31 0.59 0.00 0.00 0.00 174.94 177.42 1i18 n ASN 55 N 3.06 5.74 0.00 3.58 3.02 0.84 -4.94 115.26 126.55 1i18 n ASN 55 Ca -0.17 -3.54 0.00 0.00 -0.03 0.00 0.00 54.58 50.83 1i18 n ASN 55 Cb 0.53 -0.98 0.00 0.00 -0.61 0.00 0.00 39.78 38.71 1i18 n ASN 55 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1i18 n GLY 56 N 0.58 2.28 0.22 7.41 0.00 -1.26 -1.85 105.19 112.56 1i18 n GLY 56 Ca 0.33 -0.27 0.11 0.00 0.00 0.00 0.00 46.02 46.20 1i18 n GLY 56 CO 0.00 0.00 0.00 3.45 0.00 0.00 0.00 173.32 176.77 1i18 h ASN 57 N 0.00 0.00 -4.33 1.61 -1.07 -1.94 -3.45 115.58 106.40 1i18 h ASN 57 Ca 0.00 0.00 -0.51 0.00 0.07 0.00 0.00 56.30 55.86 1i18 h ASN 57 Cb 0.00 0.00 0.10 0.00 -2.07 0.00 0.00 38.32 36.35 1i18 h ASN 57 CO 0.00 0.08 0.36 -1.00 0.07 0.00 0.00 177.43 176.95 1i18 s HIS 58 N -3.25 3.06 -0.04 4.14 3.76 -0.77 -1.25 115.29 120.93 1i18 s HIS 58 Ca 0.06 1.43 -0.02 0.00 -0.15 0.00 0.00 55.06 56.38 1i18 s HIS 58 Cb 0.06 -2.90 0.03 0.00 1.11 0.00 0.00 32.58 30.88 1i18 s HIS 58 CO 0.66 -1.30 0.06 0.08 -0.85 0.00 0.00 174.74 173.40 1i18 s VAL 59 N -3.03 -0.11 -0.11 -0.90 1.01 0.10 -0.11 120.40 117.25 1i18 s VAL 59 Ca 0.58 0.36 -0.21 0.00 0.00 0.00 0.00 61.98 62.72 1i18 s VAL 59 Cb -0.14 -0.15 -0.04 0.00 0.00 0.00 0.00 36.38 36.05 1i18 s VAL 59 CO 0.55 0.15 0.58 -0.44 0.00 0.00 0.00 175.10 175.95 1i18 s SER 60 N 1.87 6.80 0.18 3.32 0.01 0.18 -1.51 113.70 124.55 1i18 s SER 60 Ca 0.01 0.96 0.10 0.00 1.31 0.00 0.00 55.95 58.32 1i18 s SER 60 Cb -0.12 -2.34 -0.04 0.00 0.21 0.00 0.00 66.02 63.72 1i18 s SER 60 CO -0.03 -0.09 -0.20 0.72 0.41 0.00 0.00 173.24 174.05 1i18 s PHE 61 N 0.89 1.99 0.33 2.43 -0.71 0.30 0.74 117.98 123.95 1i18 s PHE 61 Ca 0.31 -0.43 -0.07 0.00 -1.04 0.00 0.00 56.93 55.70 1i18 s PHE 61 Cb -0.16 -0.98 -0.06 0.00 -1.21 0.00 0.00 43.02 40.61 1i18 s PHE 61 CO 0.13 0.41 0.63 0.16 -1.34 0.00 0.00 175.22 175.21 1i18 s ASP 62 N -2.76 6.48 -0.28 1.98 -4.77 -0.98 -1.11 116.67 115.23 1i18 s ASP 62 Ca 0.19 0.87 -0.12 0.00 -3.30 0.00 0.00 52.55 50.19 1i18 s ASP 62 Cb -0.06 -2.21 0.11 0.00 -1.09 0.00 0.00 42.92 39.66 1i18 s ASP 62 CO 0.08 -0.26 0.63 -0.76 0.70 0.00 0.00 175.17 175.56 1i18 s LEU 63 N -3.61 -0.98 0.37 2.11 1.43 0.59 -4.69 118.68 113.90 1i18 s LEU 63 Ca 0.47 1.47 -0.24 0.00 -1.03 0.00 0.00 54.13 54.80 1i18 s LEU 63 Cb -0.11 2.20 -0.10 0.00 0.03 0.00 0.00 46.19 48.21 1i18 s LEU 63 CO 0.30 -0.23 0.95 -0.04 0.23 0.00 0.00 176.35 177.57 1i18 s MET 64 N 2.36 4.41 0.13 1.70 -1.94 -1.26 -1.33 119.30 123.37 1i18 s MET 64 Ca -0.07 1.26 -0.19 0.00 -1.71 0.00 0.00 55.69 54.98 1i18 s MET 64 Cb -0.09 -2.54 -0.05 0.00 2.01 0.00 0.00 34.83 34.16 1i18 s MET 64 CO -0.18 0.13 1.78 -0.22 -0.01 0.00 0.00 175.02 176.52 1i18 h LYS 65 N 2.62 0.32 -0.37 2.03 3.64 -1.93 0.79 116.57 123.66 1i18 h LYS 65 Ca -0.48 -0.02 -0.16 0.00 -1.27 0.00 0.00 60.65 58.72 1i18 h LYS 65 Cb 1.19 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.93 1i18 h LYS 65 CO 0.63 0.21 -0.41 1.49 -2.27 0.00 0.00 179.45 179.10 1i18 h GLU 66 N 0.32 0.94 -0.26 1.90 4.81 -1.99 -1.55 114.58 118.75 1i18 h GLU 66 Ca 0.09 -0.51 -0.07 0.00 -0.13 0.00 0.00 59.36 58.74 1i18 h GLU 66 Cb -0.04 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.35 1i18 h GLU 66 CO -0.02 1.16 -0.14 1.15 -0.73 0.00 0.00 179.01 180.44 1i18 h THR 67 N 0.76 1.22 -0.41 0.32 2.02 -1.89 0.44 112.91 115.37 1i18 h THR 67 Ca 0.06 -1.00 0.00 0.00 0.77 0.00 0.00 66.41 66.24 1i18 h THR 67 Cb 1.01 1.18 -0.02 0.00 -1.74 0.00 0.00 68.15 68.58 1i18 h THR 67 CO 0.10 0.32 0.27 0.25 0.37 0.00 0.00 175.52 176.83 1i18 h LEU 68 N 0.41 0.47 -0.39 2.58 5.85 0.97 0.16 115.31 125.37 1i18 h LEU 68 Ca 0.08 -0.01 -0.16 0.00 0.84 0.00 0.00 57.88 58.62 1i18 h LEU 68 Cb 0.49 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 41.39 1i18 h LEU 68 CO 0.03 0.34 -0.38 -0.09 -0.34 0.00 0.00 178.44 178.00 1i18 h ARG 69 N 0.55 0.94 -0.55 1.25 9.65 -0.76 -2.87 114.38 122.60 1i18 h ARG 69 Ca 0.15 -0.50 -0.04 0.00 -1.10 0.00 0.00 59.98 58.49 1i18 h ARG 69 Cb -0.06 0.02 -0.02 0.00 -1.39 0.00 0.00 29.97 28.51 1i18 h ARG 69 CO -0.03 1.16 0.18 0.97 2.80 0.00 0.00 179.97 185.04 1i18 h ILE 70 N 0.77 1.23 -3.02 1.20 2.10 -0.56 -3.43 117.51 115.80 1i18 h ILE 70 Ca 0.06 -0.79 -0.15 0.00 1.08 0.00 0.00 64.86 65.07 1i18 h ILE 70 Cb 0.98 0.71 0.05 0.00 -1.09 0.00 0.00 36.82 37.47 1i18 h ILE 70 CO 0.10 0.29 0.11 0.35 -1.08 0.00 0.00 178.15 177.92 1i18 n THR 71 N -4.46 0.00 -1.16 2.19 -2.24 0.54 -4.96 114.28 104.19 1i18 n THR 71 Ca 0.02 -0.39 -0.06 0.00 -2.27 0.00 0.00 64.05 61.35 1i18 n THR 71 Cb 0.20 -1.66 0.26 0.00 -2.10 0.00 0.00 70.33 67.03 1i18 n THR 71 CO 0.00 0.00 0.00 -3.20 -0.57 0.00 0.00 175.07 171.30 1i18 n ASN 72 N -3.20 4.02 -0.16 3.42 5.15 -1.26 -4.43 115.26 118.80 1i18 n ASN 72 Ca 0.06 -3.37 -0.11 0.00 -0.60 0.00 0.00 54.58 50.55 1i18 n ASN 72 Cb 0.20 -0.71 0.00 0.00 -0.53 0.00 0.00 39.78 38.74 1i18 n ASN 72 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1i18 h LEU 73 N 1.91 1.03 -1.67 1.20 3.38 -1.86 -2.75 115.31 116.56 1i18 h LEU 73 Ca 0.28 -0.39 0.11 0.00 0.09 0.00 0.00 57.88 57.97 1i18 h LEU 73 Cb 2.15 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 42.60 1i18 h LEU 73 CO 0.65 1.19 0.59 1.23 0.09 0.00 0.00 178.44 182.19 1i18 h GLY 74 N 0.88 0.00 2.00 0.83 0.00 -1.72 0.13 103.07 105.19 1i18 h GLY 74 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.45 1i18 h GLY 74 CO 0.07 0.00 0.00 1.29 0.00 0.00 0.00 176.54 177.90 1i18 h ASP 75 N 0.00 0.00 -4.03 0.19 2.03 -1.79 -3.44 116.42 109.39 1i18 h ASP 75 Ca 0.18 0.00 -0.55 0.00 -0.73 0.00 0.00 57.03 55.93 1i18 h ASP 75 Cb 1.35 0.00 0.13 0.00 -0.83 0.00 0.00 39.33 39.99 1i18 h ASP 75 CO -0.00 0.00 0.65 -0.76 -1.03 0.00 0.00 179.24 178.10 1i18 s LEU 76 N -5.30 3.95 -0.14 0.15 1.43 0.46 -5.02 118.68 114.22 1i18 s LEU 76 Ca -0.01 2.83 -0.12 0.00 -1.03 0.00 0.00 54.13 55.81 1i18 s LEU 76 Cb 0.09 -4.14 0.04 0.00 0.03 0.00 0.00 46.19 42.21 1i18 s LEU 76 CO 0.37 -1.43 0.36 -0.54 0.23 0.00 0.00 176.35 175.35 1i18 s LYS 77 N -2.73 0.41 0.54 1.70 1.02 -1.26 -5.11 119.74 114.32 1i18 s LYS 77 Ca 0.67 0.53 -0.21 0.00 0.02 0.00 0.00 55.97 56.99 1i18 s LYS 77 Cb -0.42 0.17 -0.05 0.00 -0.52 0.00 0.00 37.83 37.01 1i18 s LYS 77 CO 0.51 -0.07 1.28 0.08 -0.92 0.00 0.00 175.35 176.24 1i18 s VAL 78 N 0.35 2.41 0.00 3.17 1.01 -1.26 -1.43 120.40 124.65 1i18 s VAL 78 Ca -0.01 0.29 0.00 0.00 0.00 0.00 0.00 61.98 62.26 1i18 s VAL 78 Cb -0.03 -3.14 0.00 0.00 0.00 0.00 0.00 36.38 33.20 1i18 s VAL 78 CO -0.01 -0.02 0.00 0.61 0.00 0.00 0.00 175.10 175.68 1i18 n GLY 79 N 0.64 1.75 3.96 4.51 0.00 -0.46 -4.98 105.19 110.60 1i18 n GLY 79 Ca 0.11 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.92 1i18 n GLY 79 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1i18 s ASP 80 N -2.72 6.06 0.27 1.61 -1.08 -0.51 -4.89 116.67 115.41 1i18 s ASP 80 Ca 0.00 -0.09 0.10 0.00 -0.52 0.00 0.00 52.55 52.04 1i18 s ASP 80 Cb 0.00 -1.53 -0.04 0.00 -1.46 0.00 0.00 42.92 39.88 1i18 s ASP 80 CO 0.00 -0.22 -0.04 0.26 0.52 0.00 0.00 175.17 175.70 1i18 s TRP 81 N -2.08 2.63 0.17 -5.34 0.52 -1.26 -0.12 118.94 113.46 1i18 s TRP 81 Ca 0.38 -0.24 0.07 0.00 0.02 0.00 0.00 56.10 56.34 1i18 s TRP 81 Cb -0.09 -1.16 -0.04 0.00 -1.15 0.00 0.00 33.47 31.02 1i18 s TRP 81 CO 0.29 0.63 -0.16 0.54 0.02 0.00 0.00 176.95 178.28 1i18 s VAL 82 N -2.34 1.65 -0.60 4.03 0.11 0.26 -4.88 120.40 118.63 1i18 s VAL 82 Ca 0.31 -1.98 -0.27 0.00 -2.93 0.00 0.00 61.98 57.11 1i18 s VAL 82 Cb -0.06 -1.84 0.03 0.00 -1.53 0.00 0.00 36.38 32.98 1i18 s VAL 82 CO 0.19 -0.45 1.12 0.20 -3.33 0.00 0.00 175.10 172.83 1i18 s ASN 83 N -2.87 6.37 -0.10 3.54 -0.87 -1.26 0.34 114.94 120.09 1i18 s ASN 83 Ca 0.17 -0.15 -0.02 0.00 -1.57 0.00 0.00 52.86 51.29 1i18 s ASN 83 Cb -0.03 -2.52 -0.03 0.00 -0.02 0.00 0.00 41.25 38.65 1i18 s ASN 83 CO 0.06 -1.46 -0.00 0.68 -2.57 0.00 0.00 177.10 173.80 1i18 s VAL 84 N 4.74 4.25 0.05 1.60 -7.23 0.28 0.30 120.40 124.39 1i18 s VAL 84 Ca 0.37 -0.26 0.04 0.00 -1.81 0.00 0.00 61.98 60.32 1i18 s VAL 84 Cb -0.09 -2.80 -0.02 0.00 0.56 0.00 0.00 36.38 34.03 1i18 s VAL 84 CO 0.22 0.59 -0.13 -0.70 -0.31 0.00 0.00 175.10 174.77 1i18 s GLU 85 N -0.70 0.79 -0.05 4.82 2.12 -0.68 -2.28 118.70 122.72 1i18 s GLU 85 Ca 0.11 -0.79 -0.22 0.00 0.36 0.00 0.00 54.97 54.43 1i18 s GLU 85 Cb -0.12 -0.76 -0.04 0.00 0.26 0.00 0.00 34.13 33.47 1i18 s GLU 85 CO 0.02 0.18 0.64 -0.98 -0.54 0.00 0.00 175.26 174.58 1i18 s ARG 86 N -1.36 4.39 0.05 4.30 1.70 -1.26 -1.32 118.95 125.45 1i18 s ARG 86 Ca -0.02 0.78 0.06 0.00 -0.47 0.00 0.00 55.73 56.09 1i18 s ARG 86 Cb -0.09 -3.41 -0.02 0.00 -0.57 0.00 0.00 34.95 30.86 1i18 s ARG 86 CO 0.01 0.18 -0.18 0.00 -1.08 0.00 0.00 175.30 174.24 1i18 s ALA 87 N 0.42 1.51 0.06 7.88 0.00 0.13 -4.93 121.76 126.85 1i18 s ALA 87 Ca 0.34 -0.98 0.02 0.00 0.00 0.00 0.00 51.96 51.33 1i18 s ALA 87 Cb -0.18 -0.26 -0.03 0.00 0.00 0.00 0.00 23.12 22.65 1i18 s ALA 87 CO 0.17 0.32 -0.07 0.00 0.00 0.00 0.00 175.76 176.18 1i18 s ALA 88 N -0.87 0.69 0.25 0.00 0.00 -1.26 -2.85 121.76 117.73 1i18 s ALA 88 Ca 0.05 -1.00 -0.06 0.00 0.00 0.00 0.00 51.96 50.95 1i18 s ALA 88 Cb -0.09 0.10 0.26 0.00 0.00 0.00 0.00 23.12 23.40 1i18 s ALA 88 CO 0.02 -0.12 1.93 0.87 0.00 0.00 0.00 175.76 178.45 1i18 h LYS 89 N 3.87 1.33 -4.96 0.00 1.57 -1.99 -3.44 116.57 112.95 1i18 h LYS 89 Ca -0.35 -0.08 -0.31 0.00 -1.87 0.00 0.00 60.65 58.04 1i18 h LYS 89 Cb 1.19 -0.30 -0.15 0.00 0.08 0.00 0.00 32.23 33.05 1i18 h LYS 89 CO 0.51 0.88 -0.69 -0.59 -0.57 0.00 0.00 179.45 178.98 1i18 s PHE 90 N -6.12 1.24 0.01 -1.35 -0.71 -1.26 -5.16 117.98 104.64 1i18 s PHE 90 Ca -0.13 -0.85 0.08 0.00 -1.04 0.00 0.00 56.93 54.99 1i18 s PHE 90 Cb 0.18 -0.67 -0.03 0.00 -1.21 0.00 0.00 43.02 41.29 1i18 s PHE 90 CO 0.82 -0.02 -0.23 -1.12 -1.34 0.00 0.00 175.22 173.33 1i18 s SER 91 N -3.17 3.41 0.24 1.98 0.01 -1.26 -5.02 113.70 109.89 1i18 s SER 91 Ca 0.19 -0.46 -0.06 0.00 1.31 0.00 0.00 55.95 56.92 1i18 s SER 91 Cb 0.04 -0.46 0.24 0.00 0.21 0.00 0.00 66.02 66.06 1i18 s SER 91 CO 0.01 0.29 1.85 0.44 0.41 0.00 0.00 173.24 176.24 1i18 h ASP 92 N 4.99 1.08 -5.97 2.44 3.32 -2.01 -3.46 116.42 116.81 1i18 h ASP 92 Ca -0.46 -0.11 -0.39 0.00 0.02 0.00 0.00 57.03 56.09 1i18 h ASP 92 Cb 1.14 -0.28 0.09 0.00 0.22 0.00 0.00 39.33 40.50 1i18 h ASP 92 CO 0.46 0.89 -0.82 -0.62 -1.72 0.00 0.00 179.24 177.43 1i18 n GLU 93 N -4.32 -5.21 -0.23 3.56 1.02 -1.26 -4.88 120.64 109.32 1i18 n GLU 93 Ca 0.09 0.68 -0.08 0.00 -0.02 0.00 0.00 57.16 57.83 1i18 n GLU 93 Cb 0.12 -5.34 0.03 0.00 -0.02 0.00 0.00 31.44 26.23 1i18 n GLU 93 CO 0.00 0.00 0.00 0.82 1.18 0.00 0.00 177.13 179.13 1i18 h ILE 94 N -1.86 1.26 0.00 -3.67 2.04 -2.06 -3.48 117.51 109.74 1i18 h ILE 94 Ca -0.61 -0.93 0.00 0.00 1.00 0.00 0.00 64.86 64.33 1i18 h ILE 94 Cb 1.35 0.64 0.00 0.00 -0.74 0.00 0.00 36.82 38.07 1i18 h ILE 94 CO 0.54 0.35 0.00 0.61 0.00 0.00 0.00 178.15 179.65 1i18 n GLY 95 N -0.65 1.89 5.38 5.37 0.00 -1.26 -5.11 105.19 110.81 1i18 n GLY 95 Ca 0.04 -0.57 0.00 0.00 0.00 0.00 0.00 46.02 45.48 1i18 n GLY 95 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1i18 n GLY 96 N 0.00 -2.05 3.35 -0.02 0.00 -1.26 -5.27 105.19 99.93 1i18 n GLY 96 Ca 0.00 -1.56 0.00 0.00 0.00 0.00 0.00 46.02 44.46 1i18 n GLY 96 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89