#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 -0.54 0.00 1.12 -0.71 -1.26 -5.06 117.98 111.52 1i18 s PHE 2 Ca 0.00 1.28 0.00 0.00 -1.04 0.00 0.00 56.93 57.17 1i18 s PHE 2 Cb 0.00 0.35 0.00 0.00 -1.21 0.00 0.00 43.02 42.16 1i18 s PHE 2 CO 0.00 -0.29 0.00 0.25 -1.34 0.00 0.00 175.22 173.84 1i18 n THR 3 N 2.15 0.00 -1.81 -4.49 -2.24 -1.26 -4.98 114.28 101.65 1i18 n THR 3 Ca -0.13 0.00 -0.05 0.00 -2.27 0.00 0.00 64.05 61.60 1i18 n THR 3 Cb 0.56 0.00 -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 0.90 -0.01 3.75 3.38 0.00 -1.26 -4.84 105.19 107.11 1i18 n GLY 4 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 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 -1.84 4.59 0.17 -0.61 1.01 -1.26 -4.81 121.20 118.45 1i18 s ILE 5 Ca 0.00 1.78 -0.26 0.00 0.00 0.00 0.00 60.65 62.16 1i18 s ILE 5 Cb 0.00 -4.18 -0.08 0.00 0.01 0.00 0.00 42.46 38.21 1i18 s ILE 5 CO 0.00 0.38 0.82 -0.69 0.00 0.00 0.00 174.94 175.45 1i18 s VAL 6 N -0.25 4.34 0.26 2.92 1.01 -1.26 -4.96 120.40 122.46 1i18 s VAL 6 Ca 0.40 1.80 0.03 0.00 0.00 0.00 0.00 61.98 64.22 1i18 s VAL 6 Cb -0.22 -4.19 0.00 0.00 0.00 0.00 0.00 36.38 31.98 1i18 s VAL 6 CO 0.26 0.49 1.63 1.56 0.00 0.00 0.00 175.10 179.04 1i18 h GLN 7 N 4.47 0.34 -3.58 2.72 4.20 -1.95 -3.48 115.11 117.83 1i18 h GLN 7 Ca -0.46 -0.18 -0.10 0.00 0.06 0.00 0.00 58.65 57.96 1i18 h GLN 7 Cb 1.20 0.01 -0.06 0.00 0.30 0.00 0.00 27.48 28.93 1i18 h GLN 7 CO 0.67 0.74 -0.01 0.20 -0.67 0.00 0.00 178.83 179.76 1i18 s GLY 8 N -4.20 0.73 0.39 3.46 0.00 -0.87 -5.04 107.32 101.79 1i18 s GLY 8 Ca -0.05 -0.99 0.07 0.00 0.00 0.00 0.00 44.72 43.75 1i18 s GLY 8 CO 0.80 -0.61 -0.01 -0.51 0.00 0.00 0.00 173.10 172.76 1i18 s THR 9 N -3.30 1.99 0.03 0.90 -4.23 -1.26 0.91 115.64 110.68 1i18 s THR 9 Ca 0.22 -2.04 0.01 0.00 -1.18 0.00 0.00 61.69 58.70 1i18 s THR 9 Cb -0.02 -2.91 -0.02 0.00 1.34 0.00 0.00 72.50 70.88 1i18 s THR 9 CO 0.13 -0.04 -0.05 0.00 -0.54 0.00 0.00 174.62 174.12 1i18 s ALA 10 N -2.73 0.33 -0.28 3.99 0.00 0.17 -4.13 121.76 119.11 1i18 s ALA 10 Ca 0.35 -0.65 -0.08 0.00 0.00 0.00 0.00 51.96 51.58 1i18 s ALA 10 Cb 0.08 0.09 -0.01 0.00 0.00 0.00 0.00 23.12 23.28 1i18 s ALA 10 CO 0.17 -0.09 0.09 0.21 0.00 0.00 0.00 175.76 176.15 1i18 s LYS 11 N -1.45 3.40 0.18 0.00 2.20 -0.70 1.00 119.74 124.37 1i18 s LYS 11 Ca -0.12 -0.66 -0.32 0.00 -0.36 0.00 0.00 55.97 54.51 1i18 s LYS 11 Cb -0.10 -3.39 -0.12 0.00 -1.51 0.00 0.00 37.83 32.71 1i18 s LYS 11 CO -0.00 -0.33 1.76 -0.11 -0.36 0.00 0.00 175.35 176.32 1i18 n LEU 12 N 4.92 4.04 0.00 5.43 7.94 0.11 0.11 117.00 139.55 1i18 n LEU 12 Ca -0.15 1.04 0.00 0.00 -1.11 0.00 0.00 56.01 55.79 1i18 n LEU 12 Cb 0.50 -1.57 0.00 0.00 0.53 0.00 0.00 43.42 42.88 1i18 n LEU 12 CO 0.32 0.19 -0.31 0.55 -1.11 0.00 0.00 177.39 177.03 1i18 n VAL 13 N 4.21 0.00 -3.78 1.96 3.14 -0.76 -1.11 118.33 121.99 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 0.36 -0.51 -0.11 0.00 -1.06 0.00 0.00 33.84 32.51 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 -2.12 -0.28 -0.14 6.55 0.15 -1.11 -4.84 113.70 111.91 1i18 s SER 14 Ca 0.00 0.53 -0.04 0.00 0.70 0.00 0.00 55.95 57.14 1i18 s SER 14 Cb 0.00 0.55 -0.03 0.00 -1.71 0.00 0.00 66.02 64.82 1i18 s SER 14 CO 0.00 -0.10 0.00 -0.63 1.20 0.00 0.00 173.24 173.71 1i18 s ILE 15 N 0.11 4.26 -0.29 6.45 1.01 -1.26 -0.73 121.20 130.75 1i18 s ILE 15 Ca -0.00 -0.24 -0.06 0.00 0.00 0.00 0.00 60.65 60.35 1i18 s ILE 15 Cb -0.02 -2.85 0.02 0.00 0.01 0.00 0.00 42.46 39.61 1i18 s ILE 15 CO 0.00 0.52 0.05 -1.81 0.00 0.00 0.00 174.94 173.71 1i18 s ASP 16 N -0.04 4.96 -0.30 3.58 1.01 0.19 -4.98 116.67 121.10 1i18 s ASP 16 Ca 0.03 -0.78 -0.10 0.00 0.71 0.00 0.00 52.55 52.42 1i18 s ASP 16 Cb -0.13 -1.83 -0.01 0.00 1.01 0.00 0.00 42.92 41.96 1i18 s ASP 16 CO 0.02 -0.19 0.15 -0.70 0.21 0.00 0.00 175.17 174.66 1i18 s GLU 17 N 1.45 3.44 -0.10 8.23 2.12 -1.26 0.13 118.70 132.71 1i18 s GLU 17 Ca 0.02 -0.65 -0.00 0.00 0.36 0.00 0.00 54.97 54.70 1i18 s GLU 17 Cb -0.17 -3.56 -0.02 0.00 0.26 0.00 0.00 34.13 30.64 1i18 s GLU 17 CO 0.01 -0.37 -0.09 0.15 -0.54 0.00 0.00 175.26 174.42 1i18 s LYS 18 N 1.63 3.09 0.56 4.30 1.02 -0.13 -4.96 119.74 125.25 1i18 s LYS 18 Ca 0.05 -0.60 0.22 0.00 0.02 0.00 0.00 55.97 55.66 1i18 s LYS 18 Cb -0.17 -2.64 1.22 0.00 -0.52 0.00 0.00 37.83 35.72 1i18 s LYS 18 CO 0.07 0.45 1.66 -1.00 -0.92 0.00 0.00 175.35 175.60 1i18 h PRO 19 N 5.97 0.00 0.01 -1.68 0.13 -2.02 0.16 132.00 134.57 1i18 h PRO 19 Ca -0.38 0.00 -0.36 0.00 -0.87 0.00 0.00 66.00 64.39 1i18 h PRO 19 Cb 1.18 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 32.25 1i18 h PRO 19 CO 0.55 0.00 -2.23 0.09 -0.23 0.00 0.00 178.00 176.18 1i18 n ASN 20 N -2.60 0.71 -3.56 1.44 3.02 -1.26 -5.02 115.26 107.99 1i18 n ASN 20 Ca -0.01 0.08 -0.17 0.00 -0.03 0.00 0.00 54.58 54.44 1i18 n ASN 20 Cb 0.41 0.37 -0.06 0.00 -0.61 0.00 0.00 39.78 39.89 1i18 n ASN 20 CO 0.00 0.00 0.00 -0.36 -2.62 0.00 0.00 177.26 174.28 1i18 s PHE 21 N -2.52 -0.56 0.12 3.10 0.08 0.56 -4.97 117.98 113.79 1i18 s PHE 21 Ca -0.14 0.93 -0.14 0.00 0.12 0.00 0.00 56.93 57.70 1i18 s PHE 21 Cb 0.07 0.36 -0.07 0.00 -0.57 0.00 0.00 43.02 42.81 1i18 s PHE 21 CO 0.78 -0.58 0.53 0.50 -0.10 0.00 0.00 175.22 176.35 1i18 s ARG 22 N -1.32 3.98 -0.01 0.44 3.52 -1.10 -0.96 118.95 123.50 1i18 s ARG 22 Ca -0.11 0.48 0.04 0.00 -0.13 0.00 0.00 55.73 56.01 1i18 s ARG 22 Cb -0.01 -2.99 -0.01 0.00 -1.56 0.00 0.00 34.95 30.38 1i18 s ARG 22 CO 0.08 0.52 -0.13 0.99 -0.81 0.00 0.00 175.30 175.95 1i18 s THR 23 N -1.40 1.04 -0.01 4.11 2.01 0.35 -0.57 115.64 121.18 1i18 s THR 23 Ca 0.35 -0.56 0.04 0.00 0.31 0.00 0.00 61.69 61.83 1i18 s THR 23 Cb -0.15 -0.87 -0.01 0.00 0.01 0.00 0.00 72.50 71.48 1i18 s THR 23 CO 0.19 0.29 -0.13 -1.00 -0.69 0.00 0.00 174.62 173.28 1i18 s HIS 24 N -0.31 1.14 -0.08 4.92 3.76 -0.10 0.56 115.29 125.19 1i18 s HIS 24 Ca 0.05 -0.22 0.05 0.00 -0.15 0.00 0.00 55.06 54.79 1i18 s HIS 24 Cb -0.05 -0.74 -0.00 0.00 1.11 0.00 0.00 32.58 32.89 1i18 s HIS 24 CO -0.00 -0.03 -0.24 0.08 -0.85 0.00 0.00 174.74 173.70 1i18 s VAL 25 N -0.27 2.00 0.43 -0.90 1.01 0.09 0.11 120.40 122.88 1i18 s VAL 25 Ca 0.04 -1.01 0.07 0.00 0.00 0.00 0.00 61.98 61.08 1i18 s VAL 25 Cb -0.05 -1.72 -0.05 0.00 0.00 0.00 0.00 36.38 34.56 1i18 s VAL 25 CO -0.00 0.55 0.13 0.68 0.00 0.00 0.00 175.10 176.46 1i18 s VAL 26 N 0.12 2.07 -0.28 2.92 -7.23 -0.58 -1.83 120.40 115.58 1i18 s VAL 26 Ca -0.12 -1.79 -0.06 0.00 -1.81 0.00 0.00 61.98 58.20 1i18 s VAL 26 Cb -0.16 -2.86 0.00 0.00 0.56 0.00 0.00 36.38 33.92 1i18 s VAL 26 CO 0.06 0.00 0.07 -0.70 -0.31 0.00 0.00 175.10 174.22 1i18 s GLU 27 N -3.87 3.16 -0.10 4.82 2.12 0.30 -0.82 118.70 124.30 1i18 s GLU 27 Ca 0.36 -0.81 -0.23 0.00 0.36 0.00 0.00 54.97 54.65 1i18 s GLU 27 Cb 0.05 -3.33 -0.03 0.00 0.26 0.00 0.00 34.13 31.08 1i18 s GLU 27 CO 0.19 -0.40 0.70 -1.17 -0.54 0.00 0.00 175.26 174.05 1i18 s LEU 28 N 1.50 4.27 1.26 2.70 2.96 -0.64 -1.73 118.68 129.00 1i18 s LEU 28 Ca 0.03 1.12 -0.20 0.00 -0.22 0.00 0.00 54.13 54.87 1i18 s LEU 28 Cb -0.17 -3.07 0.31 0.00 0.50 0.00 0.00 46.19 43.76 1i18 s LEU 28 CO 0.02 -0.18 1.05 -2.16 -1.32 0.00 0.00 176.35 173.76 1i18 s PRO 29 N 1.18 -1.65 0.25 0.98 0.04 -1.26 -4.47 135.00 130.06 1i18 s PRO 29 Ca 0.36 0.08 -0.06 0.00 0.04 0.00 0.00 61.00 61.42 1i18 s PRO 29 Cb -0.17 -1.53 0.26 0.00 0.04 0.00 0.00 34.50 33.09 1i18 s PRO 29 CO 0.16 -4.02 1.93 -0.44 0.04 0.00 0.00 177.00 174.66 1i18 h ASP 30 N -2.81 1.15 -0.05 6.66 3.32 -1.96 0.72 116.42 123.46 1i18 h ASP 30 Ca -0.46 -0.03 0.00 0.00 0.02 0.00 0.00 57.03 56.56 1i18 h ASP 30 Cb 1.31 -0.29 0.00 0.00 0.22 0.00 0.00 39.33 40.57 1i18 h ASP 30 CO 0.35 0.84 0.00 0.00 -1.72 0.00 0.00 179.24 178.71 1i18 n HIS 31 N -4.38 0.04 0.29 4.55 1.44 -1.26 -3.47 115.22 112.43 1i18 n HIS 31 Ca 0.12 -0.02 0.04 0.00 -2.01 0.00 0.00 57.72 55.84 1i18 n HIS 31 Cb 0.01 0.00 -0.05 0.00 0.12 0.00 0.00 29.99 30.08 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 0.21 3.56 -0.11 -1.40 2.81 -0.95 -4.54 117.12 116.70 1i18 n MET 32 Ca 0.18 -0.02 -0.14 0.00 -1.81 0.00 0.00 57.70 55.92 1i18 n MET 32 Cb 0.35 -0.94 -0.02 0.00 -0.71 0.00 0.00 33.22 31.90 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 -9.89 4.03 3.38 -0.90 -3.40 115.31 109.54 1i18 h LEU 33 Ca 0.00 -0.48 -0.50 0.00 0.09 0.00 0.00 57.88 57.00 1i18 h LEU 33 Cb 0.22 -0.28 0.02 0.00 0.09 0.00 0.00 40.66 40.71 1i18 h LEU 33 CO 0.00 1.28 0.46 -1.81 0.09 0.00 0.00 178.44 178.46 1i18 s ASP 34 N -6.87 6.92 0.00 -0.43 1.01 -1.25 -3.73 116.67 112.32 1i18 s ASP 34 Ca -0.11 2.20 0.00 0.00 0.71 0.00 0.00 52.55 55.35 1i18 s ASP 34 Cb 0.11 -2.61 0.00 0.00 1.01 0.00 0.00 42.92 41.43 1i18 s ASP 34 CO 0.88 -0.38 0.00 0.61 0.21 0.00 0.00 175.17 176.49 1i18 n GLY 35 N 0.75 2.47 3.80 0.21 0.00 -1.26 -5.02 105.19 106.14 1i18 n GLY 35 Ca 0.02 -0.54 -0.35 0.00 0.00 0.00 0.00 46.02 45.16 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 4.04 0.19 0.99 2.96 -1.24 -5.06 118.68 120.56 1i18 s LEU 36 Ca 0.00 1.87 -0.10 0.00 -0.22 0.00 0.00 54.13 55.67 1i18 s LEU 36 Cb 0.00 -4.36 -0.01 0.00 0.50 0.00 0.00 46.19 42.33 1i18 s LEU 36 CO 0.00 -0.44 0.35 -1.83 -1.32 0.00 0.00 176.35 173.11 1i18 s GLU 37 N -2.81 1.28 0.54 1.98 -1.05 -1.26 -5.07 118.70 112.31 1i18 s GLU 37 Ca 0.60 -1.18 -0.21 0.00 -0.15 0.00 0.00 54.97 54.03 1i18 s GLU 37 Cb -0.16 0.41 -0.05 0.00 -0.44 0.00 0.00 34.13 33.89 1i18 s GLU 37 CO 0.20 -0.49 1.25 0.95 0.95 0.00 0.00 175.26 178.12 1i18 s THR 38 N -3.98 2.58 0.00 1.83 -4.23 -1.26 -1.55 115.64 109.02 1i18 s THR 38 Ca 0.19 0.40 0.00 0.00 -1.18 0.00 0.00 61.69 61.10 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 0.03 -0.03 0.00 0.61 -0.54 0.00 0.00 174.62 174.68 1i18 n GLY 39 N 0.57 2.30 3.80 3.99 0.00 -0.29 -4.90 105.19 110.67 1i18 n GLY 39 Ca 0.11 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.80 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 -3.11 2.81 -0.42 4.61 0.00 -0.60 -4.59 121.76 120.46 1i18 s ALA 40 Ca 0.00 0.44 -0.17 0.00 0.00 0.00 0.00 51.96 52.23 1i18 s ALA 40 Cb 0.00 -3.23 0.02 0.00 0.00 0.00 0.00 23.12 19.91 1i18 s ALA 40 CO 0.00 -0.60 0.44 -1.54 0.00 0.00 0.00 175.76 174.06 1i18 s SER 41 N -2.56 6.20 -0.13 0.00 1.04 -1.02 -1.20 113.70 116.03 1i18 s SER 41 Ca 0.64 -0.66 -0.17 0.00 0.48 0.00 0.00 55.95 56.25 1i18 s SER 41 Cb -0.16 -2.23 -0.04 0.00 0.10 0.00 0.00 66.02 63.70 1i18 s SER 41 CO 0.31 -0.58 0.43 -0.69 0.98 0.00 0.00 173.24 173.69 1i18 s VAL 42 N 2.16 5.22 -0.27 5.02 1.01 0.13 0.13 120.40 133.79 1i18 s VAL 42 Ca 0.12 0.85 -0.17 0.00 0.00 0.00 0.00 61.98 62.79 1i18 s VAL 42 Cb -0.17 -3.77 -0.03 0.00 0.00 0.00 0.00 36.38 32.41 1i18 s VAL 42 CO 0.14 0.34 0.47 0.00 0.00 0.00 0.00 175.10 176.05 1i18 s ALA 43 N 0.58 3.58 -0.52 5.51 0.00 -0.64 -0.90 121.76 129.36 1i18 s ALA 43 Ca 0.24 -0.70 -0.22 0.00 0.00 0.00 0.00 51.96 51.28 1i18 s ALA 43 Cb -0.15 -2.84 0.05 0.00 0.00 0.00 0.00 23.12 20.18 1i18 s ALA 43 CO 0.09 -0.74 0.77 -1.01 0.00 0.00 0.00 175.76 174.87 1i18 s HIS 44 N 2.24 2.93 0.00 0.00 3.76 -0.48 -2.12 115.29 121.62 1i18 s HIS 44 Ca 0.19 -0.25 0.00 0.00 -0.15 0.00 0.00 55.06 54.85 1i18 s HIS 44 Cb -0.16 -3.77 0.00 0.00 1.11 0.00 0.00 32.58 29.76 1i18 s HIS 44 CO 0.10 -1.17 0.00 -1.71 -0.85 0.00 0.00 174.74 171.11 1i18 n ASN 45 N 6.78 -4.30 0.00 1.40 2.85 0.96 -1.92 115.26 121.03 1i18 n ASN 45 Ca -0.02 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.45 1i18 n ASN 45 Cb 0.47 -3.04 0.00 0.00 1.24 0.00 0.00 39.78 38.45 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 0.34 0.69 3.48 8.20 0.00 -1.25 -4.93 105.19 111.72 1i18 n GLY 46 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 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 1.94 0.06 0.00 2.34 -0.07 -4.93 118.68 119.50 1i18 s LEU 49 Ca 0.64 -0.73 -0.01 0.00 0.06 0.00 0.00 54.13 54.09 1i18 s LEU 49 Cb -0.34 0.58 -0.04 0.00 -0.56 0.00 0.00 46.19 45.82 1i18 s LEU 49 CO 0.29 -0.60 0.22 -0.89 -1.06 0.00 0.00 176.35 174.31 1i18 s THR 50 N -3.40 5.37 -0.32 5.48 2.01 -1.26 0.22 115.64 123.74 1i18 s THR 50 Ca 0.02 -0.30 -0.29 0.00 0.31 0.00 0.00 61.69 61.42 1i18 s THR 50 Cb 0.04 -3.62 0.01 0.00 0.01 0.00 0.00 72.50 68.94 1i18 s THR 50 CO -0.08 0.16 1.25 -0.69 -0.69 0.00 0.00 174.62 174.57 1i18 s VAL 51 N -1.49 4.20 0.15 3.82 1.01 -0.34 -2.84 120.40 124.91 1i18 s VAL 51 Ca 0.34 1.35 -0.11 0.00 0.00 0.00 0.00 61.98 63.57 1i18 s VAL 51 Cb -0.13 -4.24 -0.03 0.00 0.00 0.00 0.00 36.38 31.98 1i18 s VAL 51 CO 0.26 -0.52 1.50 0.71 0.00 0.00 0.00 175.10 177.04 1i18 h THR 52 N 5.96 1.27 -2.52 3.92 1.35 -0.38 -0.74 112.91 121.76 1i18 h THR 52 Ca -0.25 -1.51 -0.01 0.00 -0.55 0.00 0.00 66.41 64.10 1i18 h THR 52 Cb 1.09 1.30 -0.15 0.00 -1.73 0.00 0.00 68.15 68.66 1i18 h THR 52 CO 1.04 0.51 0.26 -0.70 -0.25 0.00 0.00 175.52 176.38 1i18 s GLU 53 N -4.48 1.11 -0.16 4.72 2.12 -0.95 -4.81 118.70 116.25 1i18 s GLU 53 Ca -0.11 -0.19 -0.04 0.00 0.36 0.00 0.00 54.97 54.99 1i18 s GLU 53 Cb 0.11 0.52 -0.03 0.00 0.26 0.00 0.00 34.13 34.99 1i18 s GLU 53 CO 0.88 -0.44 -0.03 0.42 -0.54 0.00 0.00 175.26 175.55 1i18 s ILE 54 N -2.74 3.92 -0.99 -3.70 1.01 -1.26 0.51 121.20 117.94 1i18 s ILE 54 Ca -0.02 -0.35 -0.01 0.00 0.00 0.00 0.00 60.65 60.27 1i18 s ILE 54 Cb -0.01 -2.72 0.32 0.00 0.01 0.00 0.00 42.46 40.06 1i18 s ILE 54 CO -0.05 0.49 1.63 0.59 0.00 0.00 0.00 174.94 177.60 1i18 n ASN 55 N 3.61 6.76 0.00 3.58 3.02 0.15 -4.94 115.26 127.45 1i18 n ASN 55 Ca -0.17 -3.61 0.00 0.00 -0.03 0.00 0.00 54.58 50.77 1i18 n ASN 55 Cb 0.52 -1.13 0.00 0.00 -0.61 0.00 0.00 39.78 38.57 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 0.31 2.48 0.25 7.41 0.00 -1.26 -1.61 105.19 112.77 1i18 n GLY 56 Ca 0.40 -0.29 0.15 0.00 0.00 0.00 0.00 46.02 46.27 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 0.09 0.00 -2.07 0.00 0.00 38.32 36.34 1i18 h ASN 57 CO 0.00 0.00 0.38 -1.00 0.07 0.00 0.00 177.43 176.88 1i18 s HIS 58 N -3.44 3.17 -0.04 4.14 3.76 -0.63 -1.62 115.29 120.63 1i18 s HIS 58 Ca 0.04 1.41 -0.02 0.00 -0.15 0.00 0.00 55.06 56.34 1i18 s HIS 58 Cb 0.07 -2.86 0.03 0.00 1.11 0.00 0.00 32.58 30.93 1i18 s HIS 58 CO 0.60 -1.16 0.07 0.08 -0.85 0.00 0.00 174.74 173.48 1i18 s VAL 59 N -3.04 -0.11 -0.12 -0.90 1.01 0.00 0.30 120.40 117.54 1i18 s VAL 59 Ca 0.58 0.36 -0.20 0.00 0.00 0.00 0.00 61.98 62.71 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 0.54 0.15 0.58 -0.44 0.00 0.00 0.00 175.10 175.93 1i18 s SER 60 N 1.86 6.78 0.14 3.32 0.01 0.18 -1.53 113.70 124.46 1i18 s SER 60 Ca 0.01 0.94 0.09 0.00 1.31 0.00 0.00 55.95 58.29 1i18 s SER 60 Cb -0.12 -2.34 -0.04 0.00 0.21 0.00 0.00 66.02 63.73 1i18 s SER 60 CO -0.03 -0.09 -0.21 0.72 0.41 0.00 0.00 173.24 174.04 1i18 s PHE 61 N 0.93 1.90 0.37 2.43 -0.71 0.30 0.38 117.98 123.57 1i18 s PHE 61 Ca 0.30 -0.43 -0.06 0.00 -1.04 0.00 0.00 56.93 55.70 1i18 s PHE 61 Cb -0.16 -0.99 -0.05 0.00 -1.21 0.00 0.00 43.02 40.61 1i18 s PHE 61 CO 0.13 0.29 0.67 0.16 -1.34 0.00 0.00 175.22 175.13 1i18 s ASP 62 N -2.28 6.43 -0.29 1.98 -4.77 -1.13 -0.92 116.67 115.68 1i18 s ASP 62 Ca 0.12 0.88 0.04 0.00 -3.30 0.00 0.00 52.55 50.29 1i18 s ASP 62 Cb -0.08 -2.22 0.20 0.00 -1.09 0.00 0.00 42.92 39.73 1i18 s ASP 62 CO 0.06 -0.35 0.61 -0.76 0.70 0.00 0.00 175.17 175.43 1i18 s LEU 63 N -3.94 -1.55 0.36 2.11 1.43 0.27 -4.75 118.68 112.61 1i18 s LEU 63 Ca 0.47 0.28 -0.28 0.00 -1.03 0.00 0.00 54.13 53.56 1i18 s LEU 63 Cb -0.10 2.02 -0.11 0.00 0.03 0.00 0.00 46.19 48.03 1i18 s LEU 63 CO 0.34 -0.29 1.47 -0.32 0.23 0.00 0.00 176.35 177.78 1i18 s MET 64 N 2.84 4.15 0.12 1.70 -2.45 -1.26 -2.72 119.30 121.69 1i18 s MET 64 Ca 0.12 2.52 -0.19 0.00 -1.25 0.00 0.00 55.69 56.88 1i18 s MET 64 Cb -0.10 -2.99 -0.06 0.00 1.25 0.00 0.00 34.83 32.93 1i18 s MET 64 CO -0.25 -0.49 1.78 -0.22 1.05 0.00 0.00 175.02 176.89 1i18 h LYS 65 N 3.23 0.28 -0.72 4.11 3.64 -1.93 0.96 116.57 126.14 1i18 h LYS 65 Ca -0.50 -0.02 -0.07 0.00 -1.27 0.00 0.00 60.65 58.79 1i18 h LYS 65 Cb 1.24 -0.06 -0.03 0.00 -0.41 0.00 0.00 32.23 32.96 1i18 h LYS 65 CO 0.66 0.19 0.18 1.49 -2.27 0.00 0.00 179.45 179.70 1i18 h GLU 66 N 0.29 1.15 -0.92 1.90 4.81 -1.99 0.32 114.58 120.15 1i18 h GLU 66 Ca 0.08 -0.27 -0.01 0.00 -0.13 0.00 0.00 59.36 59.02 1i18 h GLU 66 Cb -0.03 -0.15 -0.04 0.00 0.63 0.00 0.00 28.75 29.15 1i18 h GLU 66 CO -0.02 1.00 0.52 1.15 -0.73 0.00 0.00 179.01 180.93 1i18 h THR 67 N 1.09 1.26 -0.89 0.32 2.02 -1.79 0.31 112.91 115.23 1i18 h THR 67 Ca 0.23 -0.62 0.01 0.00 0.77 0.00 0.00 66.41 66.80 1i18 h THR 67 Cb 0.37 0.00 -0.04 0.00 -1.74 0.00 0.00 68.15 66.73 1i18 h THR 67 CO 0.00 0.29 0.59 0.25 0.37 0.00 0.00 175.52 177.02 1i18 h LEU 68 N 1.28 1.03 -0.56 2.58 5.85 0.21 0.13 115.31 125.82 1i18 h LEU 68 Ca 0.32 -0.03 -0.11 0.00 0.84 0.00 0.00 57.88 58.91 1i18 h LEU 68 Cb 0.00 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 40.76 1i18 h LEU 68 CO -0.05 0.74 -0.09 0.03 -0.34 0.00 0.00 178.44 178.73 1i18 h ARG 69 N 1.21 1.06 -0.43 1.25 3.08 -0.07 -2.70 114.38 117.77 1i18 h ARG 69 Ca 0.33 -0.38 -0.06 0.00 0.07 0.00 0.00 59.98 59.94 1i18 h ARG 69 Cb -0.14 -0.07 -0.02 0.00 0.08 0.00 0.00 29.97 29.82 1i18 h ARG 69 CO -0.07 1.08 0.04 0.97 -1.07 0.00 0.00 179.97 180.92 1i18 h ILE 70 N 0.94 1.25 -3.33 2.04 2.10 0.87 -3.43 117.51 117.95 1i18 h ILE 70 Ca 0.15 -0.95 -0.20 0.00 1.08 0.00 0.00 64.86 64.94 1i18 h ILE 70 Cb 0.66 1.03 0.07 0.00 -1.09 0.00 0.00 36.82 37.48 1i18 h ILE 70 CO 0.05 0.33 0.14 0.35 -1.08 0.00 0.00 178.15 177.94 1i18 n THR 71 N -4.45 0.00 -1.04 2.19 -2.24 0.34 -4.96 114.28 104.12 1i18 n THR 71 Ca -0.00 -0.54 -0.03 0.00 -2.27 0.00 0.00 64.05 61.21 1i18 n THR 71 Cb 0.26 -1.57 0.32 0.00 -2.10 0.00 0.00 70.33 67.25 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 -3.24 4.87 -0.11 3.42 5.15 -1.26 -4.36 115.26 119.72 1i18 n ASN 72 Ca 0.08 -3.19 -0.13 0.00 -0.60 0.00 0.00 54.58 50.73 1i18 n ASN 72 Cb 0.26 -0.72 -0.02 0.00 -0.53 0.00 0.00 39.78 38.77 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 2.79 1.00 -1.35 1.20 3.38 -1.88 -2.97 115.31 117.48 1i18 h LEU 73 Ca 0.21 -0.48 0.09 0.00 0.09 0.00 0.00 57.88 57.79 1i18 h LEU 73 Cb 2.21 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 42.67 1i18 h LEU 73 CO 0.66 1.28 0.69 1.23 0.09 0.00 0.00 178.44 182.39 1i18 h GLY 74 N 0.76 0.00 2.00 0.83 0.00 -1.68 0.15 103.07 105.14 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 -3.98 0.19 2.03 -1.82 -3.44 116.42 109.39 1i18 h ASP 75 Ca 0.15 0.00 -0.54 0.00 -0.73 0.00 0.00 57.03 55.91 1i18 h ASP 75 Cb 1.54 0.00 0.11 0.00 -0.83 0.00 0.00 39.33 40.15 1i18 h ASP 75 CO -0.00 0.00 0.66 -0.76 -1.03 0.00 0.00 179.24 178.11 1i18 s LEU 76 N -5.27 4.13 -0.00 0.15 1.43 0.54 -5.03 118.68 114.62 1i18 s LEU 76 Ca 0.02 2.82 -0.02 0.00 -1.03 0.00 0.00 54.13 55.92 1i18 s LEU 76 Cb 0.09 -3.95 -0.00 0.00 0.03 0.00 0.00 46.19 42.36 1i18 s LEU 76 CO 0.44 -1.10 0.04 -0.54 0.23 0.00 0.00 176.35 175.42 1i18 s LYS 77 N -2.42 0.20 0.53 1.70 1.02 -1.26 -5.10 119.74 114.41 1i18 s LYS 77 Ca 0.60 -0.21 -0.21 0.00 0.02 0.00 0.00 55.97 56.17 1i18 s LYS 77 Cb -0.41 0.08 -0.05 0.00 -0.52 0.00 0.00 37.83 36.92 1i18 s LYS 77 CO 0.53 -0.04 1.25 0.08 -0.92 0.00 0.00 175.35 176.26 1i18 s VAL 78 N -0.65 2.57 0.00 3.17 1.01 -1.26 -1.37 120.40 123.87 1i18 s VAL 78 Ca -0.07 0.41 0.00 0.00 0.00 0.00 0.00 61.98 62.32 1i18 s VAL 78 Cb -0.04 -3.20 0.00 0.00 0.00 0.00 0.00 36.38 33.14 1i18 s VAL 78 CO -0.00 -0.02 0.00 0.61 0.00 0.00 0.00 175.10 175.69 1i18 n GLY 79 N 0.58 2.26 3.98 4.51 0.00 -0.26 -4.97 105.19 111.27 1i18 n GLY 79 Ca 0.10 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 -2.20 5.71 0.37 1.61 -1.08 -0.47 -4.87 116.67 115.74 1i18 s ASP 80 Ca 0.00 -0.02 0.08 0.00 -0.52 0.00 0.00 52.55 52.09 1i18 s ASP 80 Cb 0.00 -1.16 -0.06 0.00 -1.46 0.00 0.00 42.92 40.24 1i18 s ASP 80 CO 0.00 -0.75 0.01 0.26 0.52 0.00 0.00 175.17 175.22 1i18 s TRP 81 N -2.47 2.52 0.11 -5.34 0.52 -1.26 0.07 118.94 113.08 1i18 s TRP 81 Ca 0.51 -0.53 0.04 0.00 0.02 0.00 0.00 56.10 56.13 1i18 s TRP 81 Cb -0.10 -1.61 -0.04 0.00 -1.15 0.00 0.00 33.47 30.58 1i18 s TRP 81 CO 0.35 0.45 -0.10 0.54 0.02 0.00 0.00 176.95 178.21 1i18 s VAL 82 N -2.60 1.03 -0.59 4.03 0.11 0.28 -4.88 120.40 117.78 1i18 s VAL 82 Ca 0.35 -1.76 -0.28 0.00 -2.93 0.00 0.00 61.98 57.36 1i18 s VAL 82 Cb 0.04 -1.51 0.03 0.00 -1.53 0.00 0.00 36.38 33.40 1i18 s VAL 82 CO 0.19 -0.60 1.23 0.20 -3.33 0.00 0.00 175.10 172.78 1i18 s ASN 83 N -2.64 6.39 -0.04 3.54 -0.87 -1.26 0.43 114.94 120.49 1i18 s ASN 83 Ca 0.09 0.10 0.02 0.00 -1.57 0.00 0.00 52.86 51.49 1i18 s ASN 83 Cb -0.01 -2.55 -0.03 0.00 -0.02 0.00 0.00 41.25 38.63 1i18 s ASN 83 CO 0.00 -1.53 -0.06 0.68 -2.57 0.00 0.00 177.10 173.62 1i18 s VAL 84 N 5.15 3.75 0.03 1.60 -7.23 0.26 0.32 120.40 124.28 1i18 s VAL 84 Ca 0.44 -0.59 -0.13 0.00 -1.81 0.00 0.00 61.98 59.89 1i18 s VAL 84 Cb -0.08 -2.58 0.02 0.00 0.56 0.00 0.00 36.38 34.30 1i18 s VAL 84 CO 0.25 0.51 0.28 -1.83 -0.31 0.00 0.00 175.10 173.99 1i18 s GLU 85 N -1.10 0.75 0.12 4.82 -1.05 -0.90 -2.05 118.70 119.29 1i18 s GLU 85 Ca 0.15 -0.47 -0.31 0.00 -0.15 0.00 0.00 54.97 54.18 1i18 s GLU 85 Cb -0.11 0.32 -0.08 0.00 -0.44 0.00 0.00 34.13 33.82 1i18 s GLU 85 CO 0.04 -0.23 1.42 0.50 0.95 0.00 0.00 175.26 177.95 1i18 s ARG 86 N -2.30 4.30 0.06 -4.83 3.52 -1.26 -1.63 118.95 116.82 1i18 s ARG 86 Ca -0.07 2.13 0.06 0.00 -0.13 0.00 0.00 55.73 57.72 1i18 s ARG 86 Cb -0.02 -3.23 -0.03 0.00 -1.56 0.00 0.00 34.95 30.11 1i18 s ARG 86 CO -0.02 -0.47 -0.16 0.00 -0.81 0.00 0.00 175.30 173.84 1i18 s ALA 87 N 1.10 1.34 0.00 6.12 0.00 0.34 -4.80 121.76 125.86 1i18 s ALA 87 Ca 0.66 -0.99 0.00 0.00 0.00 0.00 0.00 51.96 51.62 1i18 s ALA 87 Cb -0.38 -0.17 0.00 0.00 0.00 0.00 0.00 23.12 22.57 1i18 s ALA 87 CO 0.30 0.24 0.00 0.00 0.00 0.00 0.00 175.76 176.30 1i18 n ALA 88 N 1.49 0.00 -2.27 0.00 0.00 -1.26 -2.43 120.51 116.03 1i18 n ALA 88 Ca -0.20 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.13 1i18 n ALA 88 Cb 0.54 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.98 1i18 n ALA 88 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 1i18 n LYS 89 N 0.00 -2.13 -2.56 0.00 2.85 -1.26 -4.92 118.16 110.14 1i18 n LYS 89 Ca 0.00 0.56 -0.25 0.00 -1.05 0.00 0.00 58.31 57.57 1i18 n LYS 89 Cb 0.00 -5.09 0.03 0.00 -0.65 0.00 0.00 35.03 29.32 1i18 n LYS 89 CO 0.00 0.00 0.00 -0.59 -0.05 0.00 0.00 177.40 176.76 1i18 s PHE 90 N -2.46 3.17 0.54 5.58 -0.71 -1.26 -5.04 117.98 117.79 1i18 s PHE 90 Ca 0.00 0.44 -0.20 0.00 -1.04 0.00 0.00 56.93 56.13 1i18 s PHE 90 Cb 0.00 -2.67 -0.06 0.00 -1.21 0.00 0.00 43.02 39.08 1i18 s PHE 90 CO 0.00 -0.76 1.16 -1.54 -1.34 0.00 0.00 175.22 172.73 1i18 s SER 91 N -4.32 5.71 0.06 1.98 1.04 -1.26 -4.95 113.70 111.96 1i18 s SER 91 Ca 0.53 2.25 -0.19 0.00 0.48 0.00 0.00 55.95 59.03 1i18 s SER 91 Cb -0.10 -2.59 -0.12 0.00 0.10 0.00 0.00 66.02 63.30 1i18 s SER 91 CO 0.42 -1.23 1.38 0.44 0.98 0.00 0.00 173.24 175.22 1i18 h ASP 92 N 1.32 0.48 -0.35 7.02 3.32 -2.01 -3.41 116.42 122.79 1i18 h ASP 92 Ca -0.50 -0.47 -0.27 0.00 0.02 0.00 0.00 57.03 55.81 1i18 h ASP 92 Cb 1.27 -0.14 -0.21 0.00 0.22 0.00 0.00 39.33 40.47 1i18 h ASP 92 CO 0.57 0.85 -0.59 -0.62 -1.72 0.00 0.00 179.24 177.74 1i18 n GLU 93 N -4.48 1.11 0.01 3.56 1.02 -1.26 -4.92 120.64 115.68 1i18 n GLU 93 Ca -0.05 -2.22 0.11 0.00 -0.02 0.00 0.00 57.16 54.97 1i18 n GLU 93 Cb 0.38 -0.69 -0.05 0.00 -0.02 0.00 0.00 31.44 31.07 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 -0.14 0.06 0.00 -3.67 2.08 -1.26 -5.03 119.36 111.40 1i18 n ILE 94 Ca 0.04 -0.18 0.00 0.00 0.56 0.00 0.00 62.75 63.18 1i18 n ILE 94 Cb 0.78 0.47 0.00 0.00 -0.75 0.00 0.00 39.64 40.14 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 1.41 2.03 7.00 7.39 0.00 -1.26 -5.08 105.19 116.68 1i18 n GLY 95 Ca 0.02 -0.71 0.00 0.00 0.00 0.00 0.00 46.02 45.33 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 -0.91 0.00 -0.02 0.00 -1.26 -5.08 105.19 97.92 1i18 n GLY 96 Ca 0.00 -1.07 0.00 0.00 0.00 0.00 0.00 46.02 44.95 1i18 n GLY 96 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93