#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 -0.19 0.00 1.12 -0.12 -1.26 -5.07 117.98 112.46 1i18 s PHE 2 Ca 0.00 0.42 0.00 0.00 -0.05 0.00 0.00 56.93 57.30 1i18 s PHE 2 Cb 0.00 0.45 0.00 0.00 -0.63 0.00 0.00 43.02 42.84 1i18 s PHE 2 CO 0.00 -0.12 0.00 0.25 -0.05 0.00 0.00 175.22 175.30 1i18 n THR 3 N 1.35 0.00 -2.02 -4.49 -2.24 -1.26 -4.98 114.28 100.64 1i18 n THR 3 Ca -0.08 0.00 -0.04 0.00 -2.27 0.00 0.00 64.05 61.65 1i18 n THR 3 Cb 0.57 -0.01 -0.01 0.00 -2.10 0.00 0.00 70.33 68.78 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 1.50 -0.19 3.68 3.38 0.00 -1.26 -4.81 105.19 107.49 1i18 n GLY 4 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 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 -1.93 4.66 0.24 -0.61 -1.09 -1.26 -4.86 121.20 116.35 1i18 s ILE 5 Ca 0.00 1.95 -0.19 0.00 -2.23 0.00 0.00 60.65 60.18 1i18 s ILE 5 Cb 0.00 -4.26 -0.08 0.00 -1.58 0.00 0.00 42.46 36.54 1i18 s ILE 5 CO 0.00 -0.03 0.73 -0.69 -1.23 0.00 0.00 174.94 173.72 1i18 s VAL 6 N 2.29 4.58 0.25 2.92 1.01 -1.26 -4.97 120.40 125.21 1i18 s VAL 6 Ca 0.49 1.25 0.02 0.00 0.00 0.00 0.00 61.98 63.74 1i18 s VAL 6 Cb -0.19 -3.83 -0.00 0.00 0.00 0.00 0.00 36.38 32.36 1i18 s VAL 6 CO 0.17 0.15 1.61 1.56 0.00 0.00 0.00 175.10 178.59 1i18 h GLN 7 N 3.26 0.38 -2.69 2.72 4.20 -1.95 -3.48 115.11 117.55 1i18 h GLN 7 Ca -0.48 -0.21 0.11 0.00 0.06 0.00 0.00 58.65 58.14 1i18 h GLN 7 Cb 1.19 0.01 -0.06 0.00 0.30 0.00 0.00 27.48 28.92 1i18 h GLN 7 CO 0.65 0.77 0.37 0.20 -0.67 0.00 0.00 178.83 180.15 1i18 s GLY 8 N -4.17 -0.09 0.39 3.46 0.00 -1.11 -5.02 107.32 100.77 1i18 s GLY 8 Ca -0.06 -0.17 0.08 0.00 0.00 0.00 0.00 44.72 44.57 1i18 s GLY 8 CO 0.80 0.09 0.18 -0.51 0.00 0.00 0.00 173.10 173.66 1i18 s THR 9 N -3.38 2.54 0.05 0.90 -4.23 -1.26 0.28 115.64 110.54 1i18 s THR 9 Ca 0.13 -1.68 0.03 0.00 -1.18 0.00 0.00 61.69 58.99 1i18 s THR 9 Cb -0.04 -2.98 -0.02 0.00 1.34 0.00 0.00 72.50 70.80 1i18 s THR 9 CO 0.05 -0.06 -0.11 0.00 -0.54 0.00 0.00 174.62 173.97 1i18 s ALA 10 N -2.54 0.84 -0.35 3.99 0.00 0.22 -4.19 121.76 119.74 1i18 s ALA 10 Ca 0.40 -0.82 -0.10 0.00 0.00 0.00 0.00 51.96 51.44 1i18 s ALA 10 Cb 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 23.12 23.10 1i18 s ALA 10 CO 0.23 0.08 0.18 0.21 0.00 0.00 0.00 175.76 176.46 1i18 s LYS 11 N -1.49 3.06 0.11 0.00 2.20 -0.79 0.12 119.74 122.95 1i18 s LYS 11 Ca -0.05 -0.92 -0.33 0.00 -0.36 0.00 0.00 55.97 54.31 1i18 s LYS 11 Cb -0.09 -3.66 -0.12 0.00 -1.51 0.00 0.00 37.83 32.44 1i18 s LYS 11 CO 0.01 -0.57 1.73 -0.11 -0.36 0.00 0.00 175.35 176.04 1i18 n LEU 12 N 4.99 3.55 0.00 5.43 7.94 0.85 0.10 117.00 139.87 1i18 n LEU 12 Ca -0.13 1.03 0.00 0.00 -1.11 0.00 0.00 56.01 55.81 1i18 n LEU 12 Cb 0.47 -1.47 0.00 0.00 0.53 0.00 0.00 43.42 42.95 1i18 n LEU 12 CO 0.35 -0.05 -0.32 0.55 -1.11 0.00 0.00 177.39 176.81 1i18 n VAL 13 N 4.17 0.00 -3.87 1.96 3.14 -0.78 -0.87 118.33 122.08 1i18 n VAL 13 Ca 0.18 0.00 -0.11 0.00 -2.96 0.00 0.00 64.34 61.45 1i18 n VAL 13 Cb 0.32 -0.60 -0.12 0.00 -1.06 0.00 0.00 33.84 32.39 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 -2.46 -0.02 -0.14 6.55 0.15 -1.11 -4.81 113.70 111.86 1i18 s SER 14 Ca 0.00 -0.02 -0.02 0.00 0.70 0.00 0.00 55.95 56.61 1i18 s SER 14 Cb 0.00 0.19 -0.02 0.00 -1.71 0.00 0.00 66.02 64.48 1i18 s SER 14 CO 0.00 -0.16 -0.07 -0.63 1.20 0.00 0.00 173.24 173.57 1i18 s ILE 15 N -0.56 3.58 -0.28 6.45 1.01 -1.26 -0.81 121.20 129.33 1i18 s ILE 15 Ca -0.06 -0.47 -0.06 0.00 0.00 0.00 0.00 60.65 60.05 1i18 s ILE 15 Cb -0.04 -2.54 0.01 0.00 0.01 0.00 0.00 42.46 39.89 1i18 s ILE 15 CO 0.00 0.51 0.06 -1.81 0.00 0.00 0.00 174.94 173.70 1i18 s ASP 16 N 0.31 5.03 -0.38 3.58 1.01 0.21 -4.98 116.67 121.44 1i18 s ASP 16 Ca -0.06 -0.67 -0.11 0.00 0.71 0.00 0.00 52.55 52.42 1i18 s ASP 16 Cb -0.15 -1.86 0.03 0.00 1.01 0.00 0.00 42.92 41.95 1i18 s ASP 16 CO 0.04 -0.17 0.22 -0.70 0.21 0.00 0.00 175.17 174.77 1i18 s GLU 17 N 1.49 2.85 -0.17 8.23 2.12 -1.26 0.19 118.70 132.15 1i18 s GLU 17 Ca 0.03 -1.07 -0.08 0.00 0.36 0.00 0.00 54.97 54.22 1i18 s GLU 17 Cb -0.17 -3.76 -0.04 0.00 0.26 0.00 0.00 34.13 30.42 1i18 s GLU 17 CO 0.02 -0.70 0.08 0.15 -0.54 0.00 0.00 175.26 174.27 1i18 s LYS 18 N 1.57 3.90 0.44 4.30 1.02 0.42 -4.94 119.74 126.44 1i18 s LYS 18 Ca 0.02 -0.29 0.22 0.00 0.02 0.00 0.00 55.97 55.94 1i18 s LYS 18 Cb -0.19 -3.23 1.19 0.00 -0.52 0.00 0.00 37.83 35.08 1i18 s LYS 18 CO 0.07 0.37 1.83 -1.00 -0.92 0.00 0.00 175.35 175.70 1i18 h PRO 19 N 6.37 0.29 -0.10 -1.68 0.13 -2.01 0.44 132.00 135.44 1i18 h PRO 19 Ca -0.41 -0.02 -0.23 0.00 -0.87 0.00 0.00 66.00 64.47 1i18 h PRO 19 Cb 1.17 -0.07 0.01 0.00 0.13 0.00 0.00 31.00 32.25 1i18 h PRO 19 CO 0.69 0.19 -0.85 -0.91 -0.23 0.00 0.00 178.00 176.90 1i18 h ASN 20 N 0.30 0.88 -4.99 1.44 2.35 -2.03 -3.47 115.58 110.07 1i18 h ASN 20 Ca 0.51 -0.62 -0.10 0.00 -0.55 0.00 0.00 56.30 55.54 1i18 h ASN 20 Cb 1.46 -0.26 -0.20 0.00 0.05 0.00 0.00 38.32 39.37 1i18 h ASN 20 CO -0.17 1.41 -0.14 -0.36 -1.65 0.00 0.00 177.43 176.52 1i18 s PHE 21 N -3.61 -0.31 0.18 1.19 0.08 0.15 -4.93 117.98 110.73 1i18 s PHE 21 Ca -0.10 0.50 -0.16 0.00 0.12 0.00 0.00 56.93 57.30 1i18 s PHE 21 Cb 0.08 0.19 -0.07 0.00 -0.57 0.00 0.00 43.02 42.65 1i18 s PHE 21 CO 0.90 -0.46 0.61 0.50 -0.10 0.00 0.00 175.22 176.68 1i18 s ARG 22 N -1.33 4.06 -0.01 0.44 3.52 -0.61 -0.44 118.95 124.59 1i18 s ARG 22 Ca -0.13 0.61 0.04 0.00 -0.13 0.00 0.00 55.73 56.13 1i18 s ARG 22 Cb -0.04 -2.90 -0.01 0.00 -1.56 0.00 0.00 34.95 30.44 1i18 s ARG 22 CO 0.06 0.44 -0.13 0.99 -0.81 0.00 0.00 175.30 175.85 1i18 s THR 23 N -1.50 1.02 0.03 4.11 2.01 0.49 -0.27 115.64 121.53 1i18 s THR 23 Ca 0.40 -0.56 0.05 0.00 0.31 0.00 0.00 61.69 61.89 1i18 s THR 23 Cb -0.15 -0.85 -0.02 0.00 0.01 0.00 0.00 72.50 71.49 1i18 s THR 23 CO 0.20 0.29 -0.14 -1.00 -0.69 0.00 0.00 174.62 173.27 1i18 s HIS 24 N -0.31 1.27 -0.06 4.92 3.76 -0.25 0.65 115.29 125.27 1i18 s HIS 24 Ca 0.05 -0.33 0.04 0.00 -0.15 0.00 0.00 55.06 54.67 1i18 s HIS 24 Cb -0.05 -0.76 -0.00 0.00 1.11 0.00 0.00 32.58 32.88 1i18 s HIS 24 CO -0.00 0.03 -0.19 0.08 -0.85 0.00 0.00 174.74 173.80 1i18 s VAL 25 N -0.75 1.63 0.45 -0.90 1.01 0.01 0.10 120.40 121.95 1i18 s VAL 25 Ca 0.03 -0.81 0.06 0.00 0.00 0.00 0.00 61.98 61.26 1i18 s VAL 25 Cb -0.07 -1.41 -0.03 0.00 0.00 0.00 0.00 36.38 34.87 1i18 s VAL 25 CO 0.01 0.46 0.23 0.68 0.00 0.00 0.00 175.10 176.48 1i18 s VAL 26 N 0.16 2.13 -0.29 2.92 -7.23 -0.39 -1.87 120.40 115.82 1i18 s VAL 26 Ca -0.09 -1.64 -0.08 0.00 -1.81 0.00 0.00 61.98 58.37 1i18 s VAL 26 Cb -0.14 -2.77 -0.00 0.00 0.56 0.00 0.00 36.38 34.03 1i18 s VAL 26 CO 0.04 0.00 0.09 -0.70 -0.31 0.00 0.00 175.10 174.22 1i18 s GLU 27 N -4.00 3.28 -0.14 4.82 2.12 0.29 -0.61 118.70 124.46 1i18 s GLU 27 Ca 0.38 -0.73 -0.29 0.00 0.36 0.00 0.00 54.97 54.68 1i18 s GLU 27 Cb 0.02 -3.40 -0.01 0.00 0.26 0.00 0.00 34.13 31.00 1i18 s GLU 27 CO 0.21 -0.37 1.01 -1.17 -0.54 0.00 0.00 175.26 174.40 1i18 s LEU 28 N 1.55 4.21 0.00 2.70 2.96 -0.29 -1.89 118.68 127.93 1i18 s LEU 28 Ca 0.04 1.49 -0.19 0.00 -0.22 0.00 0.00 54.13 55.24 1i18 s LEU 28 Cb -0.17 -3.55 0.29 0.00 0.50 0.00 0.00 46.19 43.27 1i18 s LEU 28 CO 0.03 -0.50 0.88 -0.81 -1.32 0.00 0.00 176.35 174.63 1i18 n PRO 29 N 5.35 -3.46 -0.28 0.98 -0.04 -1.26 -4.49 135.00 131.80 1i18 n PRO 29 Ca 0.10 -1.43 -0.06 0.00 -0.04 0.00 0.00 63.50 62.07 1i18 n PRO 29 Cb 0.48 -1.50 0.06 0.00 -0.04 0.00 0.00 33.50 32.50 1i18 n PRO 29 CO 0.00 0.00 0.00 0.22 -0.04 0.00 0.00 175.50 175.68 1i18 h ASP 30 N -2.83 1.01 -0.06 3.54 1.82 -1.95 -0.19 116.42 117.76 1i18 h ASP 30 Ca -0.35 -0.14 0.00 0.00 -0.39 0.00 0.00 57.03 56.15 1i18 h ASP 30 Cb 1.11 -0.26 0.00 0.00 0.68 0.00 0.00 39.33 40.86 1i18 h ASP 30 CO 0.22 0.87 0.00 0.00 -1.61 0.00 0.00 179.24 178.73 1i18 n HIS 31 N -4.37 0.06 0.26 0.28 1.44 -1.26 -3.34 115.22 108.30 1i18 n HIS 31 Ca 0.07 -0.03 0.06 0.00 -2.01 0.00 0.00 57.72 55.81 1i18 n HIS 31 Cb 0.14 0.00 -0.08 0.00 0.12 0.00 0.00 29.99 30.17 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 0.23 1.59 0.26 -1.40 2.81 -1.07 -4.35 117.12 115.19 1i18 n MET 32 Ca 0.18 -0.06 0.14 0.00 -1.81 0.00 0.00 57.70 56.15 1i18 n MET 32 Cb 0.35 -1.19 0.63 0.00 -0.71 0.00 0.00 33.22 32.30 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 0.00 -8.77 4.03 3.38 -1.03 -3.37 115.31 109.55 1i18 h LEU 33 Ca 0.00 0.00 -0.65 0.00 0.09 0.00 0.00 57.88 57.32 1i18 h LEU 33 Cb 0.44 0.00 -0.16 0.00 0.09 0.00 0.00 40.66 41.03 1i18 h LEU 33 CO 0.00 0.10 -0.16 -1.81 0.09 0.00 0.00 178.44 176.66 1i18 s ASP 34 N -5.91 6.26 0.00 -0.43 1.01 -1.25 -4.46 116.67 111.89 1i18 s ASP 34 Ca 0.00 -0.07 0.00 0.00 0.71 0.00 0.00 52.55 53.19 1i18 s ASP 34 Cb 0.10 -2.24 0.00 0.00 1.01 0.00 0.00 42.92 41.79 1i18 s ASP 34 CO 0.58 -0.40 0.00 0.61 0.21 0.00 0.00 175.17 176.17 1i18 n GLY 35 N 4.84 3.33 3.68 0.21 0.00 -1.26 -5.04 105.19 110.95 1i18 n GLY 35 Ca -0.07 -0.93 -0.31 0.00 0.00 0.00 0.00 46.02 44.70 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 2.91 0.19 0.99 0.20 -1.26 -5.04 118.68 116.67 1i18 s LEU 36 Ca 0.00 2.20 -0.20 0.00 0.69 0.00 0.00 54.13 56.82 1i18 s LEU 36 Cb 0.00 -4.57 0.04 0.00 -0.43 0.00 0.00 46.19 41.23 1i18 s LEU 36 CO 0.00 -2.97 0.57 -1.83 -0.29 0.00 0.00 176.35 171.82 1i18 s GLU 37 N -4.58 1.38 0.58 1.98 -1.05 -1.26 -5.08 118.70 110.67 1i18 s GLU 37 Ca 0.67 -0.74 -0.18 0.00 -0.15 0.00 0.00 54.97 54.58 1i18 s GLU 37 Cb -0.23 0.55 -0.04 0.00 -0.44 0.00 0.00 34.13 33.97 1i18 s GLU 37 CO 0.57 -0.59 1.12 0.95 0.95 0.00 0.00 175.26 178.25 1i18 s THR 38 N -3.83 3.21 0.00 1.83 -4.23 -1.26 -2.00 115.64 109.36 1i18 s THR 38 Ca 0.06 0.69 0.00 0.00 -1.18 0.00 0.00 61.69 61.26 1i18 s THR 38 Cb -0.01 -3.24 0.00 0.00 1.34 0.00 0.00 72.50 70.59 1i18 s THR 38 CO -0.06 -0.22 0.00 0.61 -0.54 0.00 0.00 174.62 174.41 1i18 n GLY 39 N -0.07 1.92 3.81 3.99 0.00 -0.19 -4.91 105.19 109.76 1i18 n GLY 39 Ca 0.11 0.00 -0.31 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 -3.53 2.62 -0.49 4.61 0.00 -0.85 -4.59 121.76 119.53 1i18 s ALA 40 Ca 0.00 0.10 -0.15 0.00 0.00 0.00 0.00 51.96 51.91 1i18 s ALA 40 Cb 0.00 -3.19 0.09 0.00 0.00 0.00 0.00 23.12 20.03 1i18 s ALA 40 CO 0.00 -1.30 0.41 -1.54 0.00 0.00 0.00 175.76 173.33 1i18 s SER 41 N -3.75 6.09 -0.06 0.00 1.04 -1.03 -1.22 113.70 114.77 1i18 s SER 41 Ca 0.58 -1.52 -0.22 0.00 0.48 0.00 0.00 55.95 55.28 1i18 s SER 41 Cb -0.14 -2.16 -0.04 0.00 0.10 0.00 0.00 66.02 63.77 1i18 s SER 41 CO 0.55 -0.71 0.63 -0.69 0.98 0.00 0.00 173.24 174.01 1i18 s VAL 42 N 1.59 5.03 -0.27 5.02 1.01 0.14 -0.14 120.40 132.79 1i18 s VAL 42 Ca 0.04 1.30 -0.13 0.00 0.00 0.00 0.00 61.98 63.20 1i18 s VAL 42 Cb -0.26 -3.97 -0.04 0.00 0.00 0.00 0.00 36.38 32.10 1i18 s VAL 42 CO 0.05 0.31 0.26 0.00 0.00 0.00 0.00 175.10 175.72 1i18 s ALA 43 N 0.47 3.55 -0.53 5.51 0.00 -0.82 -0.09 121.76 129.85 1i18 s ALA 43 Ca 0.34 -0.94 -0.23 0.00 0.00 0.00 0.00 51.96 51.13 1i18 s ALA 43 Cb -0.17 -2.55 0.05 0.00 0.00 0.00 0.00 23.12 20.44 1i18 s ALA 43 CO 0.17 -0.53 0.84 -1.01 0.00 0.00 0.00 175.76 175.23 1i18 s HIS 44 N 1.75 2.88 -0.28 0.00 3.76 -0.45 -1.48 115.29 121.46 1i18 s HIS 44 Ca 0.11 -0.16 0.00 0.00 -0.15 0.00 0.00 55.06 54.85 1i18 s HIS 44 Cb -0.16 -3.90 0.00 0.00 1.11 0.00 0.00 32.58 29.63 1i18 s HIS 44 CO 0.10 -1.24 0.00 -1.71 -0.85 0.00 0.00 174.74 171.03 1i18 n ASN 45 N 7.05 -3.83 0.00 1.40 2.85 0.91 -1.89 115.26 121.76 1i18 n ASN 45 Ca -0.01 0.06 0.00 0.00 -0.11 0.00 0.00 54.58 54.53 1i18 n ASN 45 Cb 0.47 -2.62 0.00 0.00 1.24 0.00 0.00 39.78 38.87 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 0.47 0.83 3.47 8.20 0.00 -1.24 -5.01 105.19 111.92 1i18 n GLY 46 Ca -0.03 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.56 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 1.17 2.19 0.12 0.00 2.34 0.87 -4.92 118.68 120.45 1i18 s LEU 49 Ca 0.57 -0.90 -0.07 0.00 0.06 0.00 0.00 54.13 53.79 1i18 s LEU 49 Cb -0.28 0.44 -0.06 0.00 -0.56 0.00 0.00 46.19 45.73 1i18 s LEU 49 CO 0.28 -0.64 0.39 -0.89 -1.06 0.00 0.00 176.35 174.44 1i18 s THR 50 N -3.90 5.13 -0.15 5.48 2.01 -1.26 0.28 115.64 123.24 1i18 s THR 50 Ca 0.06 0.21 -0.29 0.00 0.31 0.00 0.00 61.69 61.98 1i18 s THR 50 Cb 0.07 -3.63 -0.01 0.00 0.01 0.00 0.00 72.50 68.94 1i18 s THR 50 CO -0.10 0.12 1.15 -0.69 -0.69 0.00 0.00 174.62 174.41 1i18 s VAL 51 N -1.58 4.46 -0.02 3.82 1.01 -0.36 -2.31 120.40 125.42 1i18 s VAL 51 Ca 0.38 1.76 -0.21 0.00 0.00 0.00 0.00 61.98 63.91 1i18 s VAL 51 Cb -0.13 -4.13 -0.27 0.00 0.00 0.00 0.00 36.38 31.85 1i18 s VAL 51 CO 0.22 -0.10 1.01 0.71 0.00 0.00 0.00 175.10 176.95 1i18 h THR 52 N 5.31 1.47 -2.26 3.92 1.35 -0.30 -0.47 112.91 121.92 1i18 h THR 52 Ca -0.27 -2.26 -0.07 0.00 -0.55 0.00 0.00 66.41 63.26 1i18 h THR 52 Cb 1.11 2.85 -0.19 0.00 -1.73 0.00 0.00 68.15 70.19 1i18 h THR 52 CO 0.93 0.65 0.08 -0.70 -0.25 0.00 0.00 175.52 176.23 1i18 s GLU 53 N -2.89 0.97 -0.11 4.72 2.12 -0.89 -4.77 118.70 117.85 1i18 s GLU 53 Ca -0.13 0.14 -0.10 0.00 0.36 0.00 0.00 54.97 55.23 1i18 s GLU 53 Cb 0.02 0.45 -0.05 0.00 0.26 0.00 0.00 34.13 34.82 1i18 s GLU 53 CO 0.82 -0.30 0.23 0.42 -0.54 0.00 0.00 175.26 175.89 1i18 s ILE 54 N -1.26 5.35 -0.86 -3.70 1.09 -1.26 0.64 121.20 121.20 1i18 s ILE 54 Ca -0.11 0.41 0.01 0.00 -1.10 0.00 0.00 60.65 59.86 1i18 s ILE 54 Cb -0.01 -3.52 0.28 0.00 -1.06 0.00 0.00 42.46 38.14 1i18 s ILE 54 CO 0.08 0.55 1.11 0.59 -0.10 0.00 0.00 174.94 177.17 1i18 n ASN 55 N 2.42 5.07 0.00 3.58 3.02 0.11 -4.92 115.26 124.54 1i18 n ASN 55 Ca -0.17 -3.42 0.00 0.00 -0.03 0.00 0.00 54.58 50.96 1i18 n ASN 55 Cb 0.53 -0.97 0.00 0.00 -0.61 0.00 0.00 39.78 38.73 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 1.12 3.08 0.23 7.41 0.00 -1.26 -1.39 105.19 114.39 1i18 n GLY 56 Ca 0.28 -0.22 0.12 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 -4.31 1.61 -1.07 -1.94 -3.45 115.58 106.42 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 0.11 0.00 -2.07 0.00 0.00 38.32 36.36 1i18 h ASN 57 CO 0.00 0.09 0.34 -1.00 0.07 0.00 0.00 177.43 176.93 1i18 s HIS 58 N -3.40 2.82 -0.03 4.14 3.76 -0.49 -1.13 115.29 120.96 1i18 s HIS 58 Ca 0.04 1.46 -0.01 0.00 -0.15 0.00 0.00 55.06 56.40 1i18 s HIS 58 Cb 0.07 -2.98 0.03 0.00 1.11 0.00 0.00 32.58 30.81 1i18 s HIS 58 CO 0.63 -1.57 0.05 0.08 -0.85 0.00 0.00 174.74 173.08 1i18 s VAL 59 N -2.98 -0.09 -0.17 -0.90 1.01 0.22 0.04 120.40 117.53 1i18 s VAL 59 Ca 0.60 0.33 -0.15 0.00 0.00 0.00 0.00 61.98 62.76 1i18 s VAL 59 Cb -0.16 -0.12 -0.04 0.00 0.00 0.00 0.00 36.38 36.06 1i18 s VAL 59 CO 0.56 0.14 0.35 -0.94 0.00 0.00 0.00 175.10 175.20 1i18 s SER 60 N 1.68 6.47 0.20 3.32 1.04 0.21 -1.27 113.70 125.34 1i18 s SER 60 Ca -0.01 0.55 0.09 0.00 0.48 0.00 0.00 55.95 57.05 1i18 s SER 60 Cb -0.12 -2.21 -0.04 0.00 0.10 0.00 0.00 66.02 63.74 1i18 s SER 60 CO -0.03 0.03 -0.18 0.72 0.98 0.00 0.00 173.24 174.76 1i18 s PHE 61 N 0.75 1.93 0.24 5.02 -0.71 0.28 0.45 117.98 125.93 1i18 s PHE 61 Ca 0.18 -0.46 -0.05 0.00 -1.04 0.00 0.00 56.93 55.56 1i18 s PHE 61 Cb -0.14 -0.91 -0.06 0.00 -1.21 0.00 0.00 43.02 40.70 1i18 s PHE 61 CO 0.06 0.43 0.49 0.16 -1.34 0.00 0.00 175.22 175.02 1i18 s ASP 62 N -3.01 6.48 -0.20 1.98 -4.77 -0.98 -1.09 116.67 115.09 1i18 s ASP 62 Ca 0.21 0.69 -0.07 0.00 -3.30 0.00 0.00 52.55 50.07 1i18 s ASP 62 Cb -0.04 -2.13 0.09 0.00 -1.09 0.00 0.00 42.92 39.75 1i18 s ASP 62 CO 0.09 -0.10 0.42 -0.76 0.70 0.00 0.00 175.17 175.51 1i18 s LEU 63 N -3.20 -0.65 0.25 2.11 1.43 0.63 -4.62 118.68 114.64 1i18 s LEU 63 Ca 0.43 1.00 -0.30 0.00 -1.03 0.00 0.00 54.13 54.23 1i18 s LEU 63 Cb -0.11 1.36 -0.09 0.00 0.03 0.00 0.00 46.19 47.37 1i18 s LEU 63 CO 0.27 -0.23 1.02 -0.32 0.23 0.00 0.00 176.35 177.32 1i18 s MET 64 N 2.61 4.74 0.09 1.70 -2.45 -1.26 -1.58 119.30 123.16 1i18 s MET 64 Ca -0.02 1.64 -0.23 0.00 -1.25 0.00 0.00 55.69 55.84 1i18 s MET 64 Cb -0.12 -3.24 -0.14 0.00 1.25 0.00 0.00 34.83 32.58 1i18 s MET 64 CO -0.13 0.35 1.74 -0.22 1.05 0.00 0.00 175.02 177.81 1i18 h LYS 65 N 4.10 0.02 -0.61 4.11 3.64 -1.92 0.81 116.57 126.71 1i18 h LYS 65 Ca -0.46 -0.00 -0.10 0.00 -1.27 0.00 0.00 60.65 58.82 1i18 h LYS 65 Cb 1.21 -0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 33.00 1i18 h LYS 65 CO 0.68 0.01 -0.01 1.49 -2.27 0.00 0.00 179.45 179.35 1i18 h GLU 66 N 0.02 1.08 -0.97 1.90 4.81 -1.99 -1.07 114.58 118.37 1i18 h GLU 66 Ca 0.01 -0.35 0.01 0.00 -0.13 0.00 0.00 59.36 58.90 1i18 h GLU 66 Cb 0.00 -0.10 -0.05 0.00 0.63 0.00 0.00 28.75 29.24 1i18 h GLU 66 CO -0.00 1.06 0.64 1.15 -0.73 0.00 0.00 179.01 181.12 1i18 h THR 67 N 0.98 1.25 -0.48 0.32 2.02 -1.86 0.26 112.91 115.40 1i18 h THR 67 Ca 0.17 -0.45 0.01 0.00 0.77 0.00 0.00 66.41 66.91 1i18 h THR 67 Cb 0.57 -0.18 -0.02 0.00 -1.74 0.00 0.00 68.15 66.78 1i18 h THR 67 CO 0.03 0.24 0.32 0.25 0.37 0.00 0.00 175.52 176.73 1i18 h LEU 68 N 1.31 0.55 -0.52 2.58 5.85 0.15 0.36 115.31 125.58 1i18 h LEU 68 Ca 0.35 -0.01 -0.14 0.00 0.84 0.00 0.00 57.88 58.92 1i18 h LEU 68 Cb -0.15 -0.14 -0.01 0.00 0.37 0.00 0.00 40.66 40.73 1i18 h LEU 68 CO -0.08 0.39 -0.37 -0.09 -0.34 0.00 0.00 178.44 177.96 1i18 h ARG 69 N 0.65 0.80 -0.51 1.25 9.65 -0.52 -2.94 114.38 122.75 1i18 h ARG 69 Ca 0.18 -0.40 -0.13 0.00 -1.10 0.00 0.00 59.98 58.53 1i18 h ARG 69 Cb -0.07 0.00 -0.02 0.00 -1.39 0.00 0.00 29.97 28.50 1i18 h ARG 69 CO -0.04 1.03 -0.17 0.97 2.80 0.00 0.00 179.97 184.56 1i18 h ILE 70 N 0.66 1.27 -4.31 1.20 2.10 0.03 -3.44 117.51 115.03 1i18 h ILE 70 Ca 0.06 -1.33 -0.30 0.00 1.08 0.00 0.00 64.86 64.37 1i18 h ILE 70 Cb 0.92 1.05 0.07 0.00 -1.09 0.00 0.00 36.82 37.77 1i18 h ILE 70 CO 0.08 0.47 0.14 0.35 -1.08 0.00 0.00 178.15 178.11 1i18 n THR 71 N -4.12 0.00 -0.77 2.19 -2.24 0.12 -4.97 114.28 104.48 1i18 n THR 71 Ca 0.01 -0.92 0.03 0.00 -2.27 0.00 0.00 64.05 60.90 1i18 n THR 71 Cb 0.44 -1.24 0.35 0.00 -2.10 0.00 0.00 70.33 67.77 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 -3.12 5.17 -0.11 3.42 5.15 -1.26 -4.39 115.26 120.11 1i18 n ASN 72 Ca 0.11 -2.93 -0.14 0.00 -0.60 0.00 0.00 54.58 51.03 1i18 n ASN 72 Cb 0.39 -0.69 -0.03 0.00 -0.53 0.00 0.00 39.78 38.92 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 3.36 1.01 -1.75 1.20 3.38 -1.87 -3.02 115.31 117.62 1i18 h LEU 73 Ca 0.07 -0.48 0.00 0.00 0.09 0.00 0.00 57.88 57.56 1i18 h LEU 73 Cb 1.97 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 42.43 1i18 h LEU 73 CO 0.52 1.28 0.36 1.23 0.09 0.00 0.00 178.44 181.92 1i18 h GLY 74 N 0.76 0.00 2.00 0.83 0.00 -1.72 -0.68 103.07 104.25 1i18 h GLY 74 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.38 1i18 h GLY 74 CO 0.10 0.00 0.00 1.29 0.00 0.00 0.00 176.54 177.93 1i18 h ASP 75 N 0.00 0.00 -4.05 0.19 2.03 -1.83 -3.45 116.42 109.30 1i18 h ASP 75 Ca 0.00 0.00 -0.55 0.00 -0.73 0.00 0.00 57.03 55.75 1i18 h ASP 75 Cb 0.72 0.00 0.14 0.00 -0.83 0.00 0.00 39.33 39.36 1i18 h ASP 75 CO 0.00 0.00 0.61 0.18 -1.03 0.00 0.00 179.24 179.00 1i18 n LEU 76 N -2.81 5.66 -3.89 0.15 4.77 -0.27 -5.03 117.00 115.59 1i18 n LEU 76 Ca 0.01 0.97 -0.12 0.00 -0.03 0.00 0.00 56.01 56.84 1i18 n LEU 76 Cb 0.28 -1.58 -0.13 0.00 -2.33 0.00 0.00 43.42 39.65 1i18 n LEU 76 CO 0.25 -0.57 -0.36 -0.54 -1.33 0.00 0.00 177.39 174.84 1i18 s LYS 77 N -2.94 0.07 0.58 3.23 1.02 -1.26 -5.12 119.74 115.32 1i18 s LYS 77 Ca 0.72 -0.11 -0.19 0.00 0.02 0.00 0.00 55.97 56.41 1i18 s LYS 77 Cb -0.41 0.01 -0.04 0.00 -0.52 0.00 0.00 37.83 36.86 1i18 s LYS 77 CO 0.48 -0.01 1.19 0.08 -0.92 0.00 0.00 175.35 176.18 1i18 s VAL 78 N -0.26 2.77 0.00 3.17 1.01 -1.26 -2.04 120.40 123.79 1i18 s VAL 78 Ca -0.03 0.48 0.00 0.00 0.00 0.00 0.00 61.98 62.43 1i18 s VAL 78 Cb -0.02 -3.19 0.00 0.00 0.00 0.00 0.00 36.38 33.17 1i18 s VAL 78 CO -0.00 -0.10 0.00 0.61 0.00 0.00 0.00 175.10 175.60 1i18 n GLY 79 N 0.41 2.38 3.98 4.51 0.00 -0.04 -4.97 105.19 111.45 1i18 n GLY 79 Ca 0.13 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.95 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 -2.00 5.61 0.21 1.61 -1.08 -0.87 -4.86 116.67 115.29 1i18 s ASP 80 Ca 0.00 -0.13 0.10 0.00 -0.52 0.00 0.00 52.55 52.00 1i18 s ASP 80 Cb 0.00 -0.97 -0.04 0.00 -1.46 0.00 0.00 42.92 40.45 1i18 s ASP 80 CO 0.00 -0.82 -0.12 0.26 0.52 0.00 0.00 175.17 175.01 1i18 s TRP 81 N -2.49 2.54 0.13 -5.34 0.52 -1.26 -0.11 118.94 112.94 1i18 s TRP 81 Ca 0.53 -0.26 0.11 0.00 0.02 0.00 0.00 56.10 56.50 1i18 s TRP 81 Cb -0.10 -1.21 -0.04 0.00 -1.15 0.00 0.00 33.47 30.97 1i18 s TRP 81 CO 0.35 0.56 -0.27 0.54 0.02 0.00 0.00 176.95 178.15 1i18 s VAL 82 N -1.91 2.25 -0.50 4.03 0.11 0.32 -4.86 120.40 119.84 1i18 s VAL 82 Ca 0.26 -1.76 -0.27 0.00 -2.93 0.00 0.00 61.98 57.28 1i18 s VAL 82 Cb -0.08 -1.99 -0.01 0.00 -1.53 0.00 0.00 36.38 32.77 1i18 s VAL 82 CO 0.15 0.09 1.73 0.20 -3.33 0.00 0.00 175.10 173.94 1i18 s ASN 83 N -2.06 5.68 -0.10 3.54 0.02 -1.26 0.70 114.94 121.46 1i18 s ASN 83 Ca 0.14 0.65 -0.04 0.00 -1.02 0.00 0.00 52.86 52.59 1i18 s ASN 83 Cb -0.10 -2.53 -0.04 0.00 0.02 0.00 0.00 41.25 38.60 1i18 s ASN 83 CO 0.06 -1.99 0.05 0.68 0.02 0.00 0.00 177.10 175.92 1i18 s VAL 84 N 7.63 4.75 0.06 1.60 -7.23 0.14 0.31 120.40 127.67 1i18 s VAL 84 Ca 0.68 -0.08 0.07 0.00 -1.81 0.00 0.00 61.98 60.84 1i18 s VAL 84 Cb -0.15 -3.03 -0.03 0.00 0.56 0.00 0.00 36.38 33.73 1i18 s VAL 84 CO 0.26 0.60 -0.20 -1.61 -0.31 0.00 0.00 175.10 173.84 1i18 s GLU 85 N -0.86 1.25 -0.35 4.82 2.02 -0.55 -2.75 118.70 122.27 1i18 s GLU 85 Ca 0.13 -0.99 -0.21 0.00 0.02 0.00 0.00 54.97 53.93 1i18 s GLU 85 Cb -0.12 -1.39 0.00 0.00 0.10 0.00 0.00 34.13 32.72 1i18 s GLU 85 CO 0.03 0.34 0.66 1.03 0.02 0.00 0.00 175.26 177.34 1i18 s ARG 86 N -1.40 3.70 0.07 1.61 0.52 -1.26 -1.95 118.95 120.24 1i18 s ARG 86 Ca 0.06 0.11 0.07 0.00 -0.52 0.00 0.00 55.73 55.45 1i18 s ARG 86 Cb -0.09 -3.80 -0.04 0.00 0.52 0.00 0.00 34.95 31.54 1i18 s ARG 86 CO 0.02 -0.75 -0.14 0.00 0.02 0.00 0.00 175.30 174.46 1i18 s ALA 87 N 2.76 2.79 0.06 2.13 0.00 0.81 -4.98 121.76 125.32 1i18 s ALA 87 Ca 0.25 -1.22 0.05 0.00 0.00 0.00 0.00 51.96 51.05 1i18 s ALA 87 Cb -0.14 -0.83 -0.03 0.00 0.00 0.00 0.00 23.12 22.13 1i18 s ALA 87 CO 0.15 0.60 -0.13 0.00 0.00 0.00 0.00 175.76 176.38 1i18 s ALA 88 N -1.07 1.06 0.25 0.00 0.00 -1.26 -2.48 121.76 118.27 1i18 s ALA 88 Ca 0.18 -0.89 -0.06 0.00 0.00 0.00 0.00 51.96 51.18 1i18 s ALA 88 Cb -0.11 -0.10 0.27 0.00 0.00 0.00 0.00 23.12 23.18 1i18 s ALA 88 CO 0.09 0.15 1.93 0.87 0.00 0.00 0.00 175.76 178.80 1i18 h LYS 89 N 4.55 1.32 -4.99 0.00 1.57 -1.98 -3.44 116.57 113.60 1i18 h LYS 89 Ca -0.39 -0.08 -0.31 0.00 -1.87 0.00 0.00 60.65 58.00 1i18 h LYS 89 Cb 1.19 -0.30 -0.15 0.00 0.08 0.00 0.00 32.23 33.06 1i18 h LYS 89 CO 0.41 0.88 -0.71 -0.59 -0.57 0.00 0.00 179.45 178.87 1i18 s PHE 90 N -6.11 1.20 -0.06 -1.35 -0.12 -1.26 -5.15 117.98 105.12 1i18 s PHE 90 Ca -0.13 -0.79 0.05 0.00 -0.05 0.00 0.00 56.93 56.01 1i18 s PHE 90 Cb 0.18 -0.62 -0.01 0.00 -0.63 0.00 0.00 43.02 41.93 1i18 s PHE 90 CO 0.82 0.04 -0.23 -1.54 -0.05 0.00 0.00 175.22 174.25 1i18 s SER 91 N -3.15 3.22 0.14 1.98 1.04 -1.26 -5.03 113.70 110.64 1i18 s SER 91 Ca 0.16 -0.47 -0.11 0.00 0.48 0.00 0.00 55.95 56.01 1i18 s SER 91 Cb 0.03 -0.90 -0.05 0.00 0.10 0.00 0.00 66.02 65.20 1i18 s SER 91 CO -0.00 0.25 1.47 0.44 0.98 0.00 0.00 173.24 176.37 1i18 h ASP 92 N 6.05 1.00 -1.34 7.02 3.32 -2.01 -3.40 116.42 127.07 1i18 h ASP 92 Ca -0.32 -0.47 -0.44 0.00 0.02 0.00 0.00 57.03 55.82 1i18 h ASP 92 Cb 1.18 -0.28 -0.30 0.00 0.22 0.00 0.00 39.33 40.15 1i18 h ASP 92 CO 0.48 1.26 -0.88 -0.62 -1.72 0.00 0.00 179.24 177.77 1i18 n GLU 93 N -4.06 0.69 -0.33 3.56 1.02 -1.26 -4.95 120.64 115.30 1i18 n GLU 93 Ca -0.02 -2.69 -0.03 0.00 -0.02 0.00 0.00 57.16 54.40 1i18 n GLU 93 Cb 0.55 -1.34 0.09 0.00 -0.02 0.00 0.00 31.44 30.72 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 2.63 1.23 -6.77 -3.67 1.08 -2.01 -3.46 117.51 106.54 1i18 h ILE 94 Ca 0.01 -0.43 -0.50 0.00 -0.39 0.00 0.00 64.86 63.56 1i18 h ILE 94 Cb 0.94 -0.09 -0.00 0.00 -3.07 0.00 0.00 36.82 34.60 1i18 h ILE 94 CO 0.39 0.23 -1.11 0.61 -0.69 0.00 0.00 178.15 177.58 1i18 n GLY 95 N -1.34 -1.32 3.32 5.37 0.00 -1.26 -4.92 105.19 105.04 1i18 n GLY 95 Ca 0.10 0.61 -0.37 0.00 0.00 0.00 0.00 46.02 46.36 1i18 n GLY 95 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1i18 s GLY 96 N -2.99 1.75 0.00 -0.02 0.00 -1.26 -5.30 107.32 99.50 1i18 s GLY 96 Ca 0.00 -1.44 0.00 0.00 0.00 0.00 0.00 44.72 43.28 1i18 s GLY 96 CO 0.90 0.62 0.00 -2.39 0.00 0.00 0.00 173.10 172.23