#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 -0.31 0.00 2.03 -0.12 -1.26 -5.07 117.98 113.26 1i18 s PHE 2 Ca 0.00 0.37 0.00 0.00 -0.05 0.00 0.00 56.93 57.25 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 -0.38 0.00 0.25 -0.05 0.00 0.00 175.22 175.04 1i18 n THR 3 N 0.24 0.00 -1.74 -4.49 -2.24 -1.26 -4.97 114.28 99.82 1i18 n THR 3 Ca -0.07 0.00 -0.09 0.00 -2.27 0.00 0.00 64.05 61.62 1i18 n THR 3 Cb 0.59 0.00 -0.02 0.00 -2.10 0.00 0.00 70.33 68.80 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 -0.10 0.31 3.69 3.38 0.00 -1.26 -4.83 105.19 106.38 1i18 n GLY 4 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 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 -2.03 4.70 0.15 -0.61 1.01 -1.26 -4.74 121.20 118.42 1i18 s ILE 5 Ca 0.00 1.97 -0.25 0.00 0.00 0.00 0.00 60.65 62.37 1i18 s ILE 5 Cb 0.00 -4.27 -0.08 0.00 0.01 0.00 0.00 42.46 38.13 1i18 s ILE 5 CO 0.00 0.00 0.77 -0.69 0.00 0.00 0.00 174.94 175.02 1i18 s VAL 6 N 2.03 4.42 0.23 2.92 1.01 -1.26 -4.97 120.40 124.78 1i18 s VAL 6 Ca 0.50 1.68 0.01 0.00 0.00 0.00 0.00 61.98 64.16 1i18 s VAL 6 Cb -0.19 -4.13 -0.01 0.00 0.00 0.00 0.00 36.38 32.05 1i18 s VAL 6 CO 0.19 0.51 1.59 1.56 0.00 0.00 0.00 175.10 178.95 1i18 h GLN 7 N 4.47 0.45 -3.46 2.72 4.20 -1.95 -3.48 115.11 118.07 1i18 h GLN 7 Ca -0.47 -0.25 -0.07 0.00 0.06 0.00 0.00 58.65 57.92 1i18 h GLN 7 Cb 1.21 0.01 -0.05 0.00 0.30 0.00 0.00 27.48 28.95 1i18 h GLN 7 CO 0.66 0.82 0.04 0.20 -0.67 0.00 0.00 178.83 179.89 1i18 s GLY 8 N -4.14 0.59 0.42 3.46 0.00 -1.01 -5.04 107.32 101.60 1i18 s GLY 8 Ca -0.06 -0.89 0.07 0.00 0.00 0.00 0.00 44.72 43.84 1i18 s GLY 8 CO 0.81 -0.52 0.01 -0.51 0.00 0.00 0.00 173.10 172.89 1i18 s THR 9 N -3.29 1.95 0.02 0.90 -4.23 -1.26 0.69 115.64 110.43 1i18 s THR 9 Ca 0.20 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 58.72 1i18 s THR 9 Cb -0.03 -2.95 -0.02 0.00 1.34 0.00 0.00 72.50 70.84 1i18 s THR 9 CO 0.12 0.00 -0.04 0.00 -0.54 0.00 0.00 174.62 174.16 1i18 s ALA 10 N -2.72 0.18 -0.26 3.99 0.00 0.13 -4.12 121.76 118.97 1i18 s ALA 10 Ca 0.33 -0.62 -0.06 0.00 0.00 0.00 0.00 51.96 51.61 1i18 s ALA 10 Cb 0.10 0.14 -0.01 0.00 0.00 0.00 0.00 23.12 23.35 1i18 s ALA 10 CO 0.17 -0.14 0.04 0.21 0.00 0.00 0.00 175.76 176.04 1i18 s LYS 11 N -1.50 3.32 0.18 0.00 2.20 -0.65 0.88 119.74 124.17 1i18 s LYS 11 Ca -0.15 -0.69 -0.32 0.00 -0.36 0.00 0.00 55.97 54.45 1i18 s LYS 11 Cb -0.10 -3.25 -0.12 0.00 -1.51 0.00 0.00 37.83 32.85 1i18 s LYS 11 CO -0.01 -0.30 1.74 -0.11 -0.36 0.00 0.00 175.35 176.31 1i18 n LEU 12 N 4.86 3.93 0.00 5.43 7.94 0.11 0.19 117.00 139.46 1i18 n LEU 12 Ca -0.16 1.05 0.00 0.00 -1.11 0.00 0.00 56.01 55.79 1i18 n LEU 12 Cb 0.50 -1.55 0.00 0.00 0.53 0.00 0.00 43.42 42.89 1i18 n LEU 12 CO 0.30 0.14 -0.30 0.55 -1.11 0.00 0.00 177.39 176.98 1i18 n VAL 13 N 4.10 0.00 -3.76 1.96 3.14 -0.85 -0.82 118.33 122.09 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 0.35 -0.49 -0.11 0.00 -1.06 0.00 0.00 33.84 32.53 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 -2.08 -0.32 -0.12 6.55 0.15 -1.15 -4.84 113.70 111.89 1i18 s SER 14 Ca 0.00 0.61 -0.02 0.00 0.70 0.00 0.00 55.95 57.24 1i18 s SER 14 Cb 0.00 0.64 -0.03 0.00 -1.71 0.00 0.00 66.02 64.92 1i18 s SER 14 CO 0.00 -0.13 -0.06 -0.63 1.20 0.00 0.00 173.24 173.62 1i18 s ILE 15 N 0.08 3.76 -0.28 6.45 1.01 -1.26 -1.07 121.20 129.89 1i18 s ILE 15 Ca -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 60.65 60.15 1i18 s ILE 15 Cb -0.02 -2.60 0.00 0.00 0.01 0.00 0.00 42.46 39.84 1i18 s ILE 15 CO 0.01 0.53 0.06 -1.81 0.00 0.00 0.00 174.94 173.73 1i18 s ASP 16 N -0.05 5.03 -0.29 3.58 1.01 0.19 -4.99 116.67 121.14 1i18 s ASP 16 Ca 0.01 -0.61 -0.07 0.00 0.71 0.00 0.00 52.55 52.59 1i18 s ASP 16 Cb -0.13 -1.87 0.00 0.00 1.01 0.00 0.00 42.92 41.93 1i18 s ASP 16 CO 0.03 -0.15 0.09 -1.61 0.21 0.00 0.00 175.17 173.74 1i18 s GLU 17 N 1.51 3.17 -0.12 8.23 2.02 -1.26 0.11 118.70 132.36 1i18 s GLU 17 Ca 0.03 -0.81 0.01 0.00 0.02 0.00 0.00 54.97 54.22 1i18 s GLU 17 Cb -0.17 -3.39 -0.01 0.00 0.10 0.00 0.00 34.13 30.66 1i18 s GLU 17 CO 0.02 -0.42 -0.16 0.15 0.02 0.00 0.00 175.26 174.87 1i18 s LYS 18 N 1.52 3.28 0.65 1.61 1.02 -0.42 -4.96 119.74 122.45 1i18 s LYS 18 Ca 0.03 -0.73 0.27 0.00 0.02 0.00 0.00 55.97 55.56 1i18 s LYS 18 Cb -0.17 -2.55 1.45 0.00 -0.52 0.00 0.00 37.83 36.05 1i18 s LYS 18 CO 0.03 0.22 1.81 -1.00 -0.92 0.00 0.00 175.35 175.49 1i18 h PRO 19 N 6.67 0.00 0.16 -1.68 0.13 -2.02 0.46 132.00 135.71 1i18 h PRO 19 Ca -0.25 0.00 -0.28 0.00 -0.87 0.00 0.00 66.00 64.60 1i18 h PRO 19 Cb 1.22 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.36 1i18 h PRO 19 CO 0.53 0.00 -1.35 -0.91 -0.23 0.00 0.00 178.00 176.04 1i18 h ASN 20 N 0.00 0.53 -5.00 1.44 -0.26 -2.03 -3.48 115.58 106.78 1i18 h ASN 20 Ca 0.00 -0.91 -0.08 0.00 -0.56 0.00 0.00 56.30 54.76 1i18 h ASN 20 Cb 0.78 -0.17 -0.19 0.00 -1.06 0.00 0.00 38.32 37.68 1i18 h ASN 20 CO 0.00 1.62 0.06 -0.36 -1.06 0.00 0.00 177.43 177.68 1i18 s PHE 21 N -2.51 -0.52 0.14 1.19 0.08 0.16 -4.93 117.98 111.59 1i18 s PHE 21 Ca -0.16 0.86 -0.16 0.00 0.12 0.00 0.00 56.93 57.58 1i18 s PHE 21 Cb 0.04 0.32 -0.07 0.00 -0.57 0.00 0.00 43.02 42.74 1i18 s PHE 21 CO 0.83 -0.55 0.57 0.50 -0.10 0.00 0.00 175.22 176.47 1i18 s ARG 22 N -1.31 4.07 -0.04 0.44 3.52 -0.65 -1.30 118.95 123.68 1i18 s ARG 22 Ca -0.11 0.60 0.03 0.00 -0.13 0.00 0.00 55.73 56.12 1i18 s ARG 22 Cb -0.01 -3.00 0.00 0.00 -1.56 0.00 0.00 34.95 30.37 1i18 s ARG 22 CO 0.08 0.51 -0.13 0.99 -0.81 0.00 0.00 175.30 175.93 1i18 s THR 23 N -1.38 1.14 0.00 4.11 2.01 0.31 -0.50 115.64 121.34 1i18 s THR 23 Ca 0.36 -0.55 0.05 0.00 0.31 0.00 0.00 61.69 61.86 1i18 s THR 23 Cb -0.16 -1.00 -0.01 0.00 0.01 0.00 0.00 72.50 71.33 1i18 s THR 23 CO 0.19 0.34 -0.16 -1.00 -0.69 0.00 0.00 174.62 173.30 1i18 s HIS 24 N 0.16 1.44 -0.06 4.92 3.76 -0.32 0.53 115.29 125.71 1i18 s HIS 24 Ca -0.04 -0.29 0.05 0.00 -0.15 0.00 0.00 55.06 54.62 1i18 s HIS 24 Cb -0.11 -0.91 -0.00 0.00 1.11 0.00 0.00 32.58 32.67 1i18 s HIS 24 CO 0.02 -0.00 -0.20 0.08 -0.85 0.00 0.00 174.74 173.78 1i18 s VAL 25 N -0.49 1.71 0.44 -0.90 1.01 -0.24 0.94 120.40 122.88 1i18 s VAL 25 Ca 0.06 -0.86 0.06 0.00 0.00 0.00 0.00 61.98 61.24 1i18 s VAL 25 Cb -0.07 -1.48 -0.05 0.00 0.00 0.00 0.00 36.38 34.79 1i18 s VAL 25 CO -0.00 0.48 0.08 0.68 0.00 0.00 0.00 175.10 176.34 1i18 s VAL 26 N 0.12 1.87 -0.32 2.92 -7.23 -0.55 -2.02 120.40 115.20 1i18 s VAL 26 Ca -0.08 -1.88 -0.12 0.00 -1.81 0.00 0.00 61.98 58.08 1i18 s VAL 26 Cb -0.14 -2.75 -0.03 0.00 0.56 0.00 0.00 36.38 34.02 1i18 s VAL 26 CO 0.04 0.00 0.22 -0.70 -0.31 0.00 0.00 175.10 174.35 1i18 s GLU 27 N -3.84 3.64 -0.36 4.82 2.12 0.51 -0.83 118.70 124.77 1i18 s GLU 27 Ca 0.30 -0.54 -0.24 0.00 0.36 0.00 0.00 54.97 54.86 1i18 s GLU 27 Cb 0.06 -3.75 0.01 0.00 0.26 0.00 0.00 34.13 30.71 1i18 s GLU 27 CO 0.16 -0.35 0.80 -1.17 -0.54 0.00 0.00 175.26 174.16 1i18 s LEU 28 N 1.73 4.10 1.27 2.70 1.98 -0.31 -1.64 118.68 128.52 1i18 s LEU 28 Ca 0.06 0.44 -0.18 0.00 -2.89 0.00 0.00 54.13 51.56 1i18 s LEU 28 Cb -0.17 -3.07 0.31 0.00 0.66 0.00 0.00 46.19 43.93 1i18 s LEU 28 CO 0.10 -0.73 1.00 -2.16 -1.89 0.00 0.00 176.35 172.68 1i18 s PRO 29 N 3.13 -1.72 0.32 0.98 0.04 -1.26 -4.47 135.00 132.02 1i18 s PRO 29 Ca 0.32 0.38 0.02 0.00 0.04 0.00 0.00 61.00 61.77 1i18 s PRO 29 Cb -0.13 -1.50 0.55 0.00 0.04 0.00 0.00 34.50 33.46 1i18 s PRO 29 CO 0.16 -4.14 1.88 0.38 0.04 0.00 0.00 177.00 175.33 1i18 h ASP 30 N -2.90 0.62 -0.01 6.66 3.04 -1.95 0.18 116.42 122.05 1i18 h ASP 30 Ca -0.52 -0.10 0.00 0.00 -3.24 0.00 0.00 57.03 53.17 1i18 h ASP 30 Cb 1.33 -0.16 0.00 0.00 -1.04 0.00 0.00 39.33 39.46 1i18 h ASP 30 CO 0.40 0.62 -0.01 0.00 -2.04 0.00 0.00 179.24 178.21 1i18 n HIS 31 N -4.31 0.00 0.16 4.15 1.44 -1.26 -3.44 115.22 111.95 1i18 n HIS 31 Ca 0.03 0.00 0.03 0.00 -2.01 0.00 0.00 57.72 55.77 1i18 n HIS 31 Cb 0.20 -0.00 -0.04 0.00 0.12 0.00 0.00 29.99 30.27 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 0.26 2.96 -0.26 -1.40 2.81 -1.08 -4.56 117.12 115.84 1i18 n MET 32 Ca 0.18 -0.02 -0.07 0.00 -1.81 0.00 0.00 57.70 55.98 1i18 n MET 32 Cb 0.38 -0.93 0.05 0.00 -0.71 0.00 0.00 33.22 32.01 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 1.09 -9.66 4.03 3.38 -0.68 -3.37 115.31 110.11 1i18 h LEU 33 Ca 0.00 -0.22 -0.52 0.00 0.09 0.00 0.00 57.88 57.22 1i18 h LEU 33 Cb 0.20 -0.29 0.05 0.00 0.09 0.00 0.00 40.66 40.71 1i18 h LEU 33 CO 0.00 1.03 0.86 -0.62 0.09 0.00 0.00 178.44 179.80 1i18 s ASP 34 N -6.43 6.57 0.00 -0.43 -1.08 -1.25 -2.90 116.67 111.15 1i18 s ASP 34 Ca -0.12 2.67 0.00 0.00 -0.52 0.00 0.00 52.55 54.58 1i18 s ASP 34 Cb 0.15 -2.60 0.00 0.00 -1.46 0.00 0.00 42.92 39.01 1i18 s ASP 34 CO 0.85 -0.81 0.00 0.61 0.52 0.00 0.00 175.17 176.33 1i18 n GLY 35 N 3.29 2.25 3.76 2.66 0.00 -1.26 -5.01 105.19 110.88 1i18 n GLY 35 Ca 0.12 -0.46 -0.39 0.00 0.00 0.00 0.00 46.02 45.29 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 4.02 0.18 0.99 2.96 -1.14 -5.02 118.68 120.66 1i18 s LEU 36 Ca 0.00 2.76 -0.13 0.00 -0.22 0.00 0.00 54.13 56.54 1i18 s LEU 36 Cb 0.00 -4.09 0.01 0.00 0.50 0.00 0.00 46.19 42.61 1i18 s LEU 36 CO 0.00 -1.25 0.40 -1.83 -1.32 0.00 0.00 176.35 172.35 1i18 s GLU 37 N -2.62 1.26 0.59 1.98 -1.05 -1.26 -5.05 118.70 112.54 1i18 s GLU 37 Ca 0.65 -1.02 -0.19 0.00 -0.15 0.00 0.00 54.97 54.26 1i18 s GLU 37 Cb -0.40 0.45 -0.04 0.00 -0.44 0.00 0.00 34.13 33.70 1i18 s GLU 37 CO 0.50 -0.50 1.18 0.95 0.95 0.00 0.00 175.26 178.33 1i18 s THR 38 N -3.92 2.83 0.00 1.83 -4.23 -1.26 -1.67 115.64 109.23 1i18 s THR 38 Ca 0.13 0.51 0.00 0.00 -1.18 0.00 0.00 61.69 61.14 1i18 s THR 38 Cb 0.01 -3.18 0.00 0.00 1.34 0.00 0.00 72.50 70.67 1i18 s THR 38 CO -0.02 -0.12 0.00 0.61 -0.54 0.00 0.00 174.62 174.55 1i18 n GLY 39 N 0.32 0.79 3.82 3.99 0.00 -0.33 -4.90 105.19 108.89 1i18 n GLY 39 Ca 0.13 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.83 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 -3.34 2.73 -0.40 4.61 0.00 -0.67 -4.65 121.76 120.05 1i18 s ALA 40 Ca 0.00 0.12 -0.14 0.00 0.00 0.00 0.00 51.96 51.94 1i18 s ALA 40 Cb 0.00 -3.18 0.01 0.00 0.00 0.00 0.00 23.12 19.96 1i18 s ALA 40 CO 0.00 -1.09 0.28 -1.54 0.00 0.00 0.00 175.76 173.41 1i18 s SER 41 N -3.64 6.07 -0.23 0.00 1.04 -1.10 -1.85 113.70 113.99 1i18 s SER 41 Ca 0.59 -0.83 -0.10 0.00 0.48 0.00 0.00 55.95 56.08 1i18 s SER 41 Cb -0.14 -2.14 -0.05 0.00 0.10 0.00 0.00 66.02 63.79 1i18 s SER 41 CO 0.51 -0.41 0.15 -0.69 0.98 0.00 0.00 173.24 173.79 1i18 s VAL 42 N 1.68 5.35 -0.26 5.02 1.01 0.56 0.08 120.40 133.83 1i18 s VAL 42 Ca 0.05 0.18 -0.18 0.00 0.00 0.00 0.00 61.98 62.02 1i18 s VAL 42 Cb -0.19 -3.49 -0.02 0.00 0.00 0.00 0.00 36.38 32.68 1i18 s VAL 42 CO 0.10 0.36 0.53 0.00 0.00 0.00 0.00 175.10 176.09 1i18 s ALA 43 N 0.97 3.59 -0.60 5.51 0.00 -0.70 -0.84 121.76 129.69 1i18 s ALA 43 Ca 0.07 -0.60 -0.23 0.00 0.00 0.00 0.00 51.96 51.21 1i18 s ALA 43 Cb -0.13 -2.92 0.06 0.00 0.00 0.00 0.00 23.12 20.13 1i18 s ALA 43 CO 0.04 -0.77 0.92 -1.01 0.00 0.00 0.00 175.76 174.93 1i18 s HIS 44 N 2.35 2.76 -0.22 0.00 3.76 -0.08 -1.80 115.29 122.05 1i18 s HIS 44 Ca 0.22 -0.32 0.00 0.00 -0.15 0.00 0.00 55.06 54.81 1i18 s HIS 44 Cb -0.16 -4.12 0.00 0.00 1.11 0.00 0.00 32.58 29.41 1i18 s HIS 44 CO 0.09 -1.46 0.00 -1.71 -0.85 0.00 0.00 174.74 170.81 1i18 n ASN 45 N 7.45 -5.10 0.00 1.40 2.85 0.93 -1.81 115.26 120.97 1i18 n ASN 45 Ca -0.02 0.05 0.00 0.00 -0.11 0.00 0.00 54.58 54.50 1i18 n ASN 45 Cb 0.46 -3.21 0.00 0.00 1.24 0.00 0.00 39.78 38.27 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 0.72 0.63 3.40 8.20 0.00 -1.24 -4.97 105.19 111.92 1i18 n GLY 46 Ca -0.02 0.00 -0.44 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 1.31 1.95 0.03 0.00 2.34 -0.02 -4.92 118.68 119.36 1i18 s LEU 49 Ca 0.59 -0.89 -0.01 0.00 0.06 0.00 0.00 54.13 53.88 1i18 s LEU 49 Cb -0.29 0.57 -0.04 0.00 -0.56 0.00 0.00 46.19 45.87 1i18 s LEU 49 CO 0.28 -0.68 0.19 -0.89 -1.06 0.00 0.00 176.35 174.19 1i18 s THR 50 N -3.91 5.34 -0.30 5.48 2.01 -1.26 -0.32 115.64 122.68 1i18 s THR 50 Ca 0.09 -0.31 -0.29 0.00 0.31 0.00 0.00 61.69 61.49 1i18 s THR 50 Cb 0.07 -3.55 0.00 0.00 0.01 0.00 0.00 72.50 69.03 1i18 s THR 50 CO -0.09 0.23 1.28 -0.69 -0.69 0.00 0.00 174.62 174.66 1i18 s VAL 51 N -1.41 4.18 0.13 3.82 1.01 -0.77 -2.70 120.40 124.66 1i18 s VAL 51 Ca 0.31 1.34 -0.11 0.00 0.00 0.00 0.00 61.98 63.51 1i18 s VAL 51 Cb -0.13 -4.18 -0.06 0.00 0.00 0.00 0.00 36.38 32.01 1i18 s VAL 51 CO 0.23 -0.46 1.44 0.71 0.00 0.00 0.00 175.10 177.02 1i18 h THR 52 N 5.92 1.27 -2.26 3.92 1.35 -0.62 -0.87 112.91 121.63 1i18 h THR 52 Ca -0.26 -1.64 0.00 0.00 -0.55 0.00 0.00 66.41 63.97 1i18 h THR 52 Cb 1.09 1.49 -0.17 0.00 -1.73 0.00 0.00 68.15 68.83 1i18 h THR 52 CO 1.03 0.54 0.30 -0.70 -0.25 0.00 0.00 175.52 176.45 1i18 s GLU 53 N -4.28 1.01 -0.17 4.72 2.12 -1.02 -4.81 118.70 116.26 1i18 s GLU 53 Ca -0.11 -0.06 -0.06 0.00 0.36 0.00 0.00 54.97 55.10 1i18 s GLU 53 Cb 0.11 0.47 -0.04 0.00 0.26 0.00 0.00 34.13 34.93 1i18 s GLU 53 CO 0.89 -0.38 0.02 0.42 -0.54 0.00 0.00 175.26 175.68 1i18 s ILE 54 N -2.22 4.46 -1.00 -3.70 1.01 -1.26 0.26 121.20 118.74 1i18 s ILE 54 Ca -0.03 -0.16 -0.01 0.00 0.00 0.00 0.00 60.65 60.45 1i18 s ILE 54 Cb -0.01 -2.98 0.31 0.00 0.01 0.00 0.00 42.46 39.80 1i18 s ILE 54 CO -0.01 0.48 1.58 0.59 0.00 0.00 0.00 174.94 177.58 1i18 n ASN 55 N 3.45 6.62 0.00 3.58 3.02 0.14 -4.94 115.26 127.12 1i18 n ASN 55 Ca -0.17 -3.57 0.00 0.00 -0.03 0.00 0.00 54.58 50.81 1i18 n ASN 55 Cb 0.52 -1.14 0.00 0.00 -0.61 0.00 0.00 39.78 38.56 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 0.50 2.70 0.23 7.41 0.00 -1.26 -1.64 105.19 113.13 1i18 n GLY 56 Ca 0.37 -0.31 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 -4.33 1.61 -1.07 -1.93 -3.45 115.58 106.41 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 0.14 0.36 -1.00 0.07 0.00 0.00 177.43 177.00 1i18 s HIS 58 N -3.53 3.01 -0.03 4.14 3.76 -0.65 -1.16 115.29 120.84 1i18 s HIS 58 Ca 0.02 1.45 -0.01 0.00 -0.15 0.00 0.00 55.06 56.37 1i18 s HIS 58 Cb 0.09 -2.91 0.03 0.00 1.11 0.00 0.00 32.58 30.90 1i18 s HIS 58 CO 0.62 -1.34 0.04 0.08 -0.85 0.00 0.00 174.74 173.30 1i18 s VAL 59 N -3.02 -0.08 -0.04 -0.90 1.01 -0.01 0.24 120.40 117.60 1i18 s VAL 59 Ca 0.59 0.32 -0.18 0.00 0.00 0.00 0.00 61.98 62.71 1i18 s VAL 59 Cb -0.15 -0.11 -0.05 0.00 0.00 0.00 0.00 36.38 36.07 1i18 s VAL 59 CO 0.55 0.13 0.48 -0.55 0.00 0.00 0.00 175.10 175.71 1i18 s SER 60 N 1.58 6.81 0.13 3.32 0.15 0.14 -1.48 113.70 124.35 1i18 s SER 60 Ca -0.03 0.96 0.06 0.00 0.70 0.00 0.00 55.95 57.65 1i18 s SER 60 Cb -0.13 -2.29 -0.04 0.00 -1.71 0.00 0.00 66.02 61.85 1i18 s SER 60 CO -0.03 0.15 -0.15 0.72 1.20 0.00 0.00 173.24 175.13 1i18 s PHE 61 N -0.24 1.50 0.27 3.44 -0.12 0.27 0.13 117.98 123.21 1i18 s PHE 61 Ca 0.26 -0.53 -0.10 0.00 -0.05 0.00 0.00 56.93 56.51 1i18 s PHE 61 Cb -0.17 -0.78 -0.07 0.00 -0.63 0.00 0.00 43.02 41.37 1i18 s PHE 61 CO 0.13 0.18 0.60 0.16 -0.05 0.00 0.00 175.22 176.25 1i18 s ASP 62 N -2.45 6.63 -0.25 1.98 -4.77 -1.10 -1.18 116.67 115.54 1i18 s ASP 62 Ca 0.10 0.98 -0.07 0.00 -3.30 0.00 0.00 52.55 50.26 1i18 s ASP 62 Cb -0.05 -2.25 0.12 0.00 -1.09 0.00 0.00 42.92 39.64 1i18 s ASP 62 CO 0.04 -0.14 0.51 -0.76 0.70 0.00 0.00 175.17 175.52 1i18 s LEU 63 N -3.00 -0.90 0.38 2.11 1.43 0.35 -4.69 118.68 114.35 1i18 s LEU 63 Ca 0.49 1.08 -0.27 0.00 -1.03 0.00 0.00 54.13 54.40 1i18 s LEU 63 Cb -0.11 1.74 -0.09 0.00 0.03 0.00 0.00 46.19 47.76 1i18 s LEU 63 CO 0.22 -0.24 1.24 -0.04 0.23 0.00 0.00 176.35 177.76 1i18 s MET 64 N 2.73 4.14 0.18 1.70 -1.94 -1.26 -1.63 119.30 123.21 1i18 s MET 64 Ca 0.01 2.02 -0.14 0.00 -1.71 0.00 0.00 55.69 55.88 1i18 s MET 64 Cb -0.13 -2.84 0.07 0.00 2.01 0.00 0.00 34.83 33.95 1i18 s MET 64 CO -0.16 -0.30 1.84 -0.22 -0.01 0.00 0.00 175.02 176.17 1i18 h LYS 65 N 2.92 0.72 -0.37 2.03 3.64 -1.91 0.94 116.57 124.53 1i18 h LYS 65 Ca -0.49 -0.04 -0.17 0.00 -1.27 0.00 0.00 60.65 58.68 1i18 h LYS 65 Cb 1.23 -0.16 -0.00 0.00 -0.41 0.00 0.00 32.23 32.89 1i18 h LYS 65 CO 0.64 0.48 -0.42 1.49 -2.27 0.00 0.00 179.45 179.37 1i18 h GLU 66 N 0.74 0.93 -0.72 1.90 4.57 -1.99 -1.39 114.58 118.62 1i18 h GLU 66 Ca 0.20 -0.51 -0.01 0.00 -1.18 0.00 0.00 59.36 57.86 1i18 h GLU 66 Cb -0.08 0.03 -0.03 0.00 -0.16 0.00 0.00 28.75 28.50 1i18 h GLU 66 CO -0.04 1.16 0.39 1.15 -1.18 0.00 0.00 179.01 180.49 1i18 h THR 67 N 0.75 1.22 -0.57 0.32 2.02 -1.82 0.36 112.91 115.19 1i18 h THR 67 Ca 0.05 -0.54 0.00 0.00 0.77 0.00 0.00 66.41 66.70 1i18 h THR 67 Cb 1.01 0.25 -0.03 0.00 -1.74 0.00 0.00 68.15 67.64 1i18 h THR 67 CO 0.10 0.24 0.38 0.25 0.37 0.00 0.00 175.52 176.86 1i18 h LEU 68 N 1.00 0.66 -0.38 2.58 5.85 0.14 0.27 115.31 125.44 1i18 h LEU 68 Ca 0.25 -0.02 -0.17 0.00 0.84 0.00 0.00 57.88 58.79 1i18 h LEU 68 Cb 0.03 -0.16 -0.00 0.00 0.37 0.00 0.00 40.66 40.89 1i18 h LEU 68 CO -0.04 0.48 -0.42 -0.09 -0.34 0.00 0.00 178.44 178.03 1i18 h ARG 69 N 0.77 0.93 -0.72 1.25 2.43 -0.61 -2.68 114.38 115.75 1i18 h ARG 69 Ca 0.21 -0.51 -0.03 0.00 -0.81 0.00 0.00 59.98 58.84 1i18 h ARG 69 Cb -0.08 0.03 -0.03 0.00 -0.42 0.00 0.00 29.97 29.46 1i18 h ARG 69 CO -0.04 1.16 0.32 0.97 -1.51 0.00 0.00 179.97 180.87 1i18 h ILE 70 N 0.75 1.24 -4.40 1.20 2.10 0.40 -3.43 117.51 115.37 1i18 h ILE 70 Ca 0.05 -0.71 -0.32 0.00 1.08 0.00 0.00 64.86 64.97 1i18 h ILE 70 Cb 1.02 0.37 0.08 0.00 -1.09 0.00 0.00 36.82 37.19 1i18 h ILE 70 CO 0.10 0.29 0.14 0.35 -1.08 0.00 0.00 178.15 177.95 1i18 n THR 71 N -4.39 0.00 -1.07 2.19 -2.24 0.90 -4.97 114.28 104.69 1i18 n THR 71 Ca 0.06 -0.98 -0.09 0.00 -2.27 0.00 0.00 64.05 60.78 1i18 n THR 71 Cb 0.15 -1.22 0.29 0.00 -2.10 0.00 0.00 70.33 67.46 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 4.73 -0.12 3.42 5.15 -1.26 -4.31 115.26 119.75 1i18 n ASN 72 Ca 0.11 -3.28 -0.13 0.00 -0.60 0.00 0.00 54.58 50.68 1i18 n ASN 72 Cb 0.41 -0.76 -0.02 0.00 -0.53 0.00 0.00 39.78 38.87 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 2.47 1.01 -1.43 1.20 3.38 -1.87 -2.89 115.31 117.19 1i18 h LEU 73 Ca 0.32 -0.47 0.09 0.00 0.09 0.00 0.00 57.88 57.92 1i18 h LEU 73 Cb 2.43 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 42.89 1i18 h LEU 73 CO 0.80 1.27 0.67 1.23 0.09 0.00 0.00 178.44 182.50 1i18 h GLY 74 N 0.77 0.00 2.00 0.83 0.00 -1.66 0.20 103.07 105.21 1i18 h GLY 74 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.39 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 -4.00 0.19 2.03 -1.81 -3.44 116.42 109.39 1i18 h ASP 75 Ca 0.16 0.00 -0.54 0.00 -0.73 0.00 0.00 57.03 55.92 1i18 h ASP 75 Cb 1.49 0.00 0.11 0.00 -0.83 0.00 0.00 39.33 40.10 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 -5.34 4.05 -0.03 0.15 1.43 0.71 -5.03 118.68 114.62 1i18 s LEU 76 Ca -0.01 2.79 -0.05 0.00 -1.03 0.00 0.00 54.13 55.84 1i18 s LEU 76 Cb 0.09 -4.05 0.01 0.00 0.03 0.00 0.00 46.19 42.28 1i18 s LEU 76 CO 0.38 -1.22 0.13 -0.54 0.23 0.00 0.00 176.35 175.33 1i18 s LYS 77 N -2.56 0.27 0.63 1.70 1.02 -1.26 -5.10 119.74 114.44 1i18 s LYS 77 Ca 0.63 -0.05 -0.18 0.00 0.02 0.00 0.00 55.97 56.39 1i18 s LYS 77 Cb -0.41 0.12 -0.02 0.00 -0.52 0.00 0.00 37.83 37.00 1i18 s LYS 77 CO 0.51 -0.05 1.27 0.08 -0.92 0.00 0.00 175.35 176.24 1i18 s VAL 78 N -0.50 2.21 0.00 3.17 1.01 -1.26 -1.55 120.40 123.49 1i18 s VAL 78 Ca -0.06 0.13 0.00 0.00 0.00 0.00 0.00 61.98 62.05 1i18 s VAL 78 Cb -0.04 -3.05 0.00 0.00 0.00 0.00 0.00 36.38 33.29 1i18 s VAL 78 CO 0.01 -0.03 0.00 0.61 0.00 0.00 0.00 175.10 175.69 1i18 n GLY 79 N 0.78 2.29 3.97 4.51 0.00 0.00 -4.97 105.19 111.76 1i18 n GLY 79 Ca 0.15 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.96 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 -2.86 5.75 0.22 1.61 -1.08 -0.59 -4.85 116.67 114.87 1i18 s ASP 80 Ca 0.00 0.03 0.11 0.00 -0.52 0.00 0.00 52.55 52.16 1i18 s ASP 80 Cb 0.00 -1.24 -0.04 0.00 -1.46 0.00 0.00 42.92 40.18 1i18 s ASP 80 CO 0.00 -0.72 -0.16 0.26 0.52 0.00 0.00 175.17 175.08 1i18 s TRP 81 N -2.47 2.45 0.14 -5.34 0.52 -1.26 0.08 118.94 113.07 1i18 s TRP 81 Ca 0.50 -0.29 0.11 0.00 0.02 0.00 0.00 56.10 56.43 1i18 s TRP 81 Cb -0.10 -1.15 -0.04 0.00 -1.15 0.00 0.00 33.47 31.03 1i18 s TRP 81 CO 0.36 0.58 -0.26 0.54 0.02 0.00 0.00 176.95 178.18 1i18 s VAL 82 N -2.00 2.27 -0.54 4.03 0.11 0.25 -4.88 120.40 119.66 1i18 s VAL 82 Ca 0.26 -1.82 -0.28 0.00 -2.93 0.00 0.00 61.98 57.21 1i18 s VAL 82 Cb -0.07 -2.02 0.02 0.00 -1.53 0.00 0.00 36.38 32.77 1i18 s VAL 82 CO 0.14 0.05 1.37 0.20 -3.33 0.00 0.00 175.10 173.52 1i18 s ASN 83 N -2.19 6.23 -0.10 3.54 0.02 -1.26 0.22 114.94 121.40 1i18 s ASN 83 Ca 0.15 0.36 -0.03 0.00 -1.02 0.00 0.00 52.86 52.32 1i18 s ASN 83 Cb -0.10 -2.55 -0.03 0.00 0.02 0.00 0.00 41.25 38.59 1i18 s ASN 83 CO 0.07 -1.61 0.02 0.68 0.02 0.00 0.00 177.10 176.28 1i18 s VAL 84 N 5.72 4.47 -0.00 1.60 -7.23 0.22 0.31 120.40 125.49 1i18 s VAL 84 Ca 0.52 -0.18 0.03 0.00 -1.81 0.00 0.00 61.98 60.54 1i18 s VAL 84 Cb -0.10 -2.90 -0.01 0.00 0.56 0.00 0.00 36.38 33.92 1i18 s VAL 84 CO 0.27 0.59 -0.09 -0.70 -0.31 0.00 0.00 175.10 174.86 1i18 s GLU 85 N -0.72 0.71 0.10 4.82 2.12 -0.75 -2.41 118.70 122.57 1i18 s GLU 85 Ca 0.12 -0.35 -0.30 0.00 0.36 0.00 0.00 54.97 54.80 1i18 s GLU 85 Cb -0.12 -0.68 -0.05 0.00 0.26 0.00 0.00 34.13 33.54 1i18 s GLU 85 CO 0.02 0.18 0.95 0.50 -0.54 0.00 0.00 175.26 176.38 1i18 s ARG 86 N -0.30 4.67 0.07 4.30 3.52 -1.26 -1.71 118.95 128.23 1i18 s ARG 86 Ca 0.03 1.42 0.04 0.00 -0.13 0.00 0.00 55.73 57.09 1i18 s ARG 86 Cb -0.04 -3.38 -0.03 0.00 -1.56 0.00 0.00 34.95 29.94 1i18 s ARG 86 CO -0.00 0.19 -0.12 0.00 -0.81 0.00 0.00 175.30 174.56 1i18 s ALA 87 N 0.09 1.04 0.18 6.12 0.00 0.11 -4.92 121.76 124.38 1i18 s ALA 87 Ca 0.47 -0.98 0.09 0.00 0.00 0.00 0.00 51.96 51.54 1i18 s ALA 87 Cb -0.23 -0.05 -0.04 0.00 0.00 0.00 0.00 23.12 22.80 1i18 s ALA 87 CO 0.29 0.10 -0.18 0.00 0.00 0.00 0.00 175.76 175.97 1i18 s ALA 88 N -1.46 2.09 0.14 0.00 0.00 -1.26 -2.70 121.76 118.57 1i18 s ALA 88 Ca -0.03 -1.55 -0.18 0.00 0.00 0.00 0.00 51.96 50.21 1i18 s ALA 88 Cb -0.09 -0.19 -0.02 0.00 0.00 0.00 0.00 23.12 22.82 1i18 s ALA 88 CO 0.02 0.23 1.80 0.87 0.00 0.00 0.00 175.76 178.67 1i18 h LYS 89 N 3.09 0.40 -3.09 0.00 1.79 -1.98 -3.46 116.57 113.32 1i18 h LYS 89 Ca -0.42 -0.02 -0.03 0.00 -2.18 0.00 0.00 60.65 58.00 1i18 h LYS 89 Cb 1.21 -0.09 -0.12 0.00 -1.58 0.00 0.00 32.23 31.65 1i18 h LYS 89 CO 0.53 0.27 0.15 -0.59 -1.08 0.00 0.00 179.45 178.72 1i18 s PHE 90 N -6.17 -0.47 -0.24 -1.35 -0.71 -1.26 -5.15 117.98 102.63 1i18 s PHE 90 Ca -0.13 0.23 -0.05 0.00 -1.04 0.00 0.00 56.93 55.94 1i18 s PHE 90 Cb 0.10 0.49 0.13 0.00 -1.21 0.00 0.00 43.02 42.53 1i18 s PHE 90 CO 0.71 -0.82 0.48 -1.12 -1.34 0.00 0.00 175.22 173.12 1i18 s SER 91 N -2.76 -0.45 0.17 1.98 0.01 -1.26 -5.03 113.70 106.36 1i18 s SER 91 Ca 0.01 0.85 -0.07 0.00 1.31 0.00 0.00 55.95 58.05 1i18 s SER 91 Cb -0.00 1.58 0.06 0.00 0.21 0.00 0.00 66.02 67.86 1i18 s SER 91 CO -0.13 -0.25 1.52 0.44 0.41 0.00 0.00 173.24 175.23 1i18 h ASP 92 N 8.12 0.84 -0.24 2.44 3.32 -2.04 -3.39 116.42 125.46 1i18 h ASP 92 Ca -0.18 -0.39 -0.26 0.00 0.02 0.00 0.00 57.03 56.22 1i18 h ASP 92 Cb 1.13 -0.24 -0.20 0.00 0.22 0.00 0.00 39.33 40.25 1i18 h ASP 92 CO 0.18 1.14 -0.53 -0.62 -1.72 0.00 0.00 179.24 177.69 1i18 n GLU 93 N -4.04 1.13 -0.11 3.56 1.02 -1.26 -4.99 120.64 115.95 1i18 n GLU 93 Ca -0.02 -2.11 -0.23 0.00 -0.02 0.00 0.00 57.16 54.78 1i18 n GLU 93 Cb 0.54 -0.53 -0.10 0.00 -0.02 0.00 0.00 31.44 31.32 1i18 n GLU 93 CO 0.00 0.00 0.00 -0.89 1.18 0.00 0.00 177.13 177.42 1i18 n ILE 94 N -0.24 1.53 0.00 -3.67 2.08 -1.26 -4.98 119.36 112.81 1i18 n ILE 94 Ca 0.02 -0.11 0.00 0.00 0.56 0.00 0.00 62.75 63.23 1i18 n ILE 94 Cb 0.80 -2.03 0.00 0.00 -0.75 0.00 0.00 39.64 37.66 1i18 n ILE 94 CO 0.00 0.00 0.00 0.61 0.56 0.00 0.00 176.55 177.72 1i18 n GLY 95 N 1.39 2.18 0.00 7.39 0.00 -1.26 -4.49 105.19 110.40 1i18 n GLY 95 Ca -0.36 -0.45 0.00 0.00 0.00 0.00 0.00 46.02 45.20 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 0.01 0.00 -0.02 0.00 -1.26 -5.23 105.19 98.69 1i18 n GLY 96 Ca 0.00 0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.06 1i18 n GLY 96 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89