#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 -0.04 0.00 2.03 -0.12 -1.26 -5.07 117.98 113.52 1i18 s PHE 2 Ca 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 56.93 56.97 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 -0.02 0.00 0.25 -0.05 0.00 0.00 175.22 175.40 1i18 n THR 3 N 1.56 0.00 -1.49 -4.49 -2.24 -1.26 -4.99 114.28 101.37 1i18 n THR 3 Ca -0.10 0.00 -0.16 0.00 -2.27 0.00 0.00 64.05 61.52 1i18 n THR 3 Cb 0.57 -0.30 -0.07 0.00 -2.10 0.00 0.00 70.33 68.43 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 2.16 1.45 3.68 3.38 0.00 -1.26 -4.87 105.19 109.73 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 -2.36 4.80 0.25 -0.61 -1.09 -1.26 -4.97 121.20 115.96 1i18 s ILE 5 Ca 0.00 1.96 -0.24 0.00 -2.23 0.00 0.00 60.65 60.15 1i18 s ILE 5 Cb 0.00 -4.28 -0.09 0.00 -1.58 0.00 0.00 42.46 36.51 1i18 s ILE 5 CO 0.00 0.01 0.83 -0.69 -1.23 0.00 0.00 174.94 173.86 1i18 s VAL 6 N 2.04 4.37 0.17 2.92 1.01 -1.26 -4.97 120.40 124.68 1i18 s VAL 6 Ca 0.46 1.60 -0.08 0.00 0.00 0.00 0.00 61.98 63.97 1i18 s VAL 6 Cb -0.18 -3.99 -0.04 0.00 0.00 0.00 0.00 36.38 32.18 1i18 s VAL 6 CO 0.17 0.25 1.50 1.56 0.00 0.00 0.00 175.10 178.57 1i18 h GLN 7 N 3.50 0.81 0.00 2.72 1.08 -1.95 -3.48 115.11 117.78 1i18 h GLN 7 Ca -0.47 -0.44 0.10 0.00 -1.45 0.00 0.00 58.65 56.39 1i18 h GLN 7 Cb 1.19 0.02 -0.02 0.00 -0.05 0.00 0.00 27.48 28.63 1i18 h GLN 7 CO 0.65 1.07 0.39 0.41 -0.95 0.00 0.00 178.83 180.40 1i18 n GLY 8 N 0.14 0.85 3.63 3.46 0.00 -0.96 -5.00 105.19 107.31 1i18 n GLY 8 Ca -0.02 -1.08 -0.28 0.00 0.00 0.00 0.00 46.02 44.64 1i18 n GLY 8 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1i18 s THR 9 N -2.24 1.75 0.02 2.61 -4.23 -1.26 -0.09 115.64 112.20 1i18 s THR 9 Ca 0.15 -2.00 -0.00 0.00 -1.18 0.00 0.00 61.69 58.66 1i18 s THR 9 Cb -0.02 -2.80 -0.02 0.00 1.34 0.00 0.00 72.50 71.00 1i18 s THR 9 CO 0.04 0.00 -0.02 0.00 -0.54 0.00 0.00 174.62 174.10 1i18 s ALA 10 N -2.80 0.09 -0.30 3.99 0.00 0.13 -4.20 121.76 118.67 1i18 s ALA 10 Ca 0.29 -0.56 -0.09 0.00 0.00 0.00 0.00 51.96 51.61 1i18 s ALA 10 Cb 0.08 0.15 -0.01 0.00 0.00 0.00 0.00 23.12 23.34 1i18 s ALA 10 CO 0.15 -0.16 0.12 0.21 0.00 0.00 0.00 175.76 176.08 1i18 s LYS 11 N -1.44 3.32 0.18 0.00 2.20 -0.83 0.11 119.74 123.28 1i18 s LYS 11 Ca -0.16 -0.72 -0.32 0.00 -0.36 0.00 0.00 55.97 54.41 1i18 s LYS 11 Cb -0.10 -3.49 -0.12 0.00 -1.51 0.00 0.00 37.83 32.62 1i18 s LYS 11 CO -0.01 -0.39 1.76 -0.11 -0.36 0.00 0.00 175.35 176.24 1i18 n LEU 12 N 4.95 4.02 0.00 5.43 7.94 0.75 0.13 117.00 140.22 1i18 n LEU 12 Ca -0.14 1.04 0.00 0.00 -1.11 0.00 0.00 56.01 55.79 1i18 n LEU 12 Cb 0.49 -1.57 0.00 0.00 0.53 0.00 0.00 43.42 42.87 1i18 n LEU 12 CO 0.33 0.18 -0.26 0.55 -1.11 0.00 0.00 177.39 177.08 1i18 n VAL 13 N 4.21 0.00 -3.78 1.96 3.14 -0.82 -1.22 118.33 121.81 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 -0.47 -0.11 0.00 -1.06 0.00 0.00 33.84 32.55 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 -1.99 -0.24 -0.12 6.55 0.15 -1.13 -4.83 113.70 112.10 1i18 s SER 14 Ca 0.00 0.42 -0.03 0.00 0.70 0.00 0.00 55.95 57.04 1i18 s SER 14 Cb 0.00 0.49 -0.03 0.00 -1.71 0.00 0.00 66.02 64.77 1i18 s SER 14 CO 0.00 -0.17 -0.02 -0.63 1.20 0.00 0.00 173.24 173.62 1i18 s ILE 15 N -0.21 4.13 -0.29 6.45 1.01 -1.26 -0.83 121.20 130.21 1i18 s ILE 15 Ca -0.03 -0.30 -0.05 0.00 0.00 0.00 0.00 60.65 60.27 1i18 s ILE 15 Cb -0.03 -2.77 0.02 0.00 0.01 0.00 0.00 42.46 39.69 1i18 s ILE 15 CO 0.01 0.55 0.05 -1.81 0.00 0.00 0.00 174.94 173.74 1i18 s ASP 16 N -0.34 4.94 -0.40 3.58 1.01 0.15 -4.97 116.67 120.64 1i18 s ASP 16 Ca 0.06 -0.78 -0.13 0.00 0.71 0.00 0.00 52.55 52.41 1i18 s ASP 16 Cb -0.12 -1.83 0.03 0.00 1.01 0.00 0.00 42.92 42.01 1i18 s ASP 16 CO 0.02 -0.18 0.27 -1.61 0.21 0.00 0.00 175.17 173.88 1i18 s GLU 17 N 1.45 2.90 -0.14 8.23 2.02 -1.26 0.92 118.70 132.81 1i18 s GLU 17 Ca 0.02 -1.08 -0.06 0.00 0.02 0.00 0.00 54.97 53.87 1i18 s GLU 17 Cb -0.17 -3.89 -0.04 0.00 0.10 0.00 0.00 34.13 30.13 1i18 s GLU 17 CO 0.01 -0.76 0.06 0.15 0.02 0.00 0.00 175.26 174.74 1i18 s LYS 18 N 1.62 3.61 0.55 1.61 1.02 0.17 -4.96 119.74 123.37 1i18 s LYS 18 Ca 0.04 -0.32 0.24 0.00 0.02 0.00 0.00 55.97 55.94 1i18 s LYS 18 Cb -0.19 -3.10 1.28 0.00 -0.52 0.00 0.00 37.83 35.30 1i18 s LYS 18 CO 0.08 0.49 1.69 -1.00 -0.92 0.00 0.00 175.35 175.69 1i18 h PRO 19 N 5.95 0.00 0.00 -1.68 0.13 -2.02 0.11 132.00 134.49 1i18 h PRO 19 Ca -0.44 0.00 -0.37 0.00 -0.87 0.00 0.00 66.00 64.32 1i18 h PRO 19 Cb 1.19 0.00 -0.07 0.00 0.13 0.00 0.00 31.00 32.25 1i18 h PRO 19 CO 0.64 0.00 -2.37 0.09 -0.23 0.00 0.00 178.00 176.13 1i18 n ASN 20 N -2.60 0.60 -3.74 1.44 5.03 -1.26 -5.01 115.26 109.72 1i18 n ASN 20 Ca -0.02 -0.01 -0.14 0.00 0.87 0.00 0.00 54.58 55.29 1i18 n ASN 20 Cb 0.38 0.54 -0.08 0.00 -1.02 0.00 0.00 39.78 39.60 1i18 n ASN 20 CO 0.00 0.00 0.00 -0.36 -1.83 0.00 0.00 177.26 175.07 1i18 s PHE 21 N -2.50 -0.22 0.05 3.10 0.08 0.38 -4.94 117.98 113.92 1i18 s PHE 21 Ca -0.16 0.33 -0.11 0.00 0.12 0.00 0.00 56.93 57.10 1i18 s PHE 21 Cb 0.07 0.12 -0.06 0.00 -0.57 0.00 0.00 43.02 42.59 1i18 s PHE 21 CO 0.77 -0.41 0.40 0.50 -0.10 0.00 0.00 175.22 176.37 1i18 s ARG 22 N -1.37 3.80 -0.01 0.44 3.52 -0.60 -0.66 118.95 124.07 1i18 s ARG 22 Ca -0.13 0.25 0.04 0.00 -0.13 0.00 0.00 55.73 55.75 1i18 s ARG 22 Cb -0.05 -3.07 -0.01 0.00 -1.56 0.00 0.00 34.95 30.26 1i18 s ARG 22 CO 0.04 0.61 -0.13 0.99 -0.81 0.00 0.00 175.30 176.00 1i18 s THR 23 N -1.29 1.02 -0.03 4.11 2.01 0.26 -0.34 115.64 121.39 1i18 s THR 23 Ca 0.30 -0.54 0.03 0.00 0.31 0.00 0.00 61.69 61.78 1i18 s THR 23 Cb -0.15 -0.86 0.00 0.00 0.01 0.00 0.00 72.50 71.50 1i18 s THR 23 CO 0.16 0.29 -0.12 -1.00 -0.69 0.00 0.00 174.62 173.27 1i18 s HIS 24 N -0.23 1.22 -0.10 4.92 3.76 -0.42 0.33 115.29 124.78 1i18 s HIS 24 Ca 0.04 -0.33 0.03 0.00 -0.15 0.00 0.00 55.06 54.65 1i18 s HIS 24 Cb -0.06 -0.85 -0.01 0.00 1.11 0.00 0.00 32.58 32.77 1i18 s HIS 24 CO -0.00 -0.13 -0.20 0.08 -0.85 0.00 0.00 174.74 173.64 1i18 s VAL 25 N 0.16 2.48 0.45 -0.90 1.01 -0.01 0.11 120.40 123.70 1i18 s VAL 25 Ca -0.04 -0.88 0.06 0.00 0.00 0.00 0.00 61.98 61.13 1i18 s VAL 25 Cb -0.10 -1.98 -0.03 0.00 0.00 0.00 0.00 36.38 34.27 1i18 s VAL 25 CO 0.01 0.55 0.21 0.68 0.00 0.00 0.00 175.10 176.55 1i18 s VAL 26 N 0.15 2.09 -0.29 2.92 -7.23 -0.40 -1.94 120.40 115.70 1i18 s VAL 26 Ca -0.11 -1.68 -0.08 0.00 -1.81 0.00 0.00 61.98 58.30 1i18 s VAL 26 Cb -0.16 -2.77 -0.01 0.00 0.56 0.00 0.00 36.38 34.00 1i18 s VAL 26 CO 0.06 0.00 0.11 -0.70 -0.31 0.00 0.00 175.10 174.27 1i18 s GLU 27 N -3.97 3.44 -0.22 4.82 2.12 0.35 -0.66 118.70 124.59 1i18 s GLU 27 Ca 0.36 -0.63 -0.26 0.00 0.36 0.00 0.00 54.97 54.80 1i18 s GLU 27 Cb 0.02 -3.46 -0.00 0.00 0.26 0.00 0.00 34.13 30.95 1i18 s GLU 27 CO 0.20 -0.33 0.88 -1.17 -0.54 0.00 0.00 175.26 174.31 1i18 s LEU 28 N 1.60 4.11 1.24 2.70 2.96 -0.10 -1.97 118.68 129.22 1i18 s LEU 28 Ca 0.05 1.16 -0.19 0.00 -0.22 0.00 0.00 54.13 54.94 1i18 s LEU 28 Cb -0.16 -3.29 0.30 0.00 0.50 0.00 0.00 46.19 43.54 1i18 s LEU 28 CO 0.05 -0.52 1.04 -2.16 -1.32 0.00 0.00 176.35 173.44 1i18 s PRO 29 N 2.73 -1.51 0.25 0.98 0.04 -1.26 -4.47 135.00 131.76 1i18 s PRO 29 Ca 0.38 0.17 -0.06 0.00 0.04 0.00 0.00 61.00 61.54 1i18 s PRO 29 Cb -0.16 -1.54 0.26 0.00 0.04 0.00 0.00 34.50 33.10 1i18 s PRO 29 CO 0.09 -3.95 1.93 0.22 0.04 0.00 0.00 177.00 175.32 1i18 h ASP 30 N -2.76 1.16 -0.03 6.66 1.82 -1.96 0.15 116.42 121.46 1i18 h ASP 30 Ca -0.48 -0.03 0.00 0.00 -0.39 0.00 0.00 57.03 56.13 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 0.38 0.84 0.00 0.00 -1.61 0.00 0.00 179.24 178.85 1i18 n HIS 31 N -4.38 0.02 0.31 0.28 1.44 -1.26 -3.48 115.22 108.15 1i18 n HIS 31 Ca 0.12 -0.01 0.04 0.00 -2.01 0.00 0.00 57.72 55.85 1i18 n HIS 31 Cb 0.01 0.00 -0.04 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 0.20 4.12 0.10 -1.40 2.81 -0.94 -4.49 117.12 117.52 1i18 n MET 32 Ca 0.19 -0.01 -0.03 0.00 -1.81 0.00 0.00 57.70 56.04 1i18 n MET 32 Cb 0.36 -0.88 0.19 0.00 -0.71 0.00 0.00 33.22 32.18 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 0.23 -9.75 4.03 3.38 -0.76 -3.40 115.31 109.05 1i18 h LEU 33 Ca 0.00 -0.11 -0.49 0.00 0.09 0.00 0.00 57.88 57.37 1i18 h LEU 33 Cb 0.19 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 40.86 1i18 h LEU 33 CO 0.00 0.68 0.35 -1.81 0.09 0.00 0.00 178.44 177.75 1i18 s ASP 34 N -6.88 7.64 0.00 -0.43 1.01 -1.26 -4.05 116.67 112.70 1i18 s ASP 34 Ca -0.04 1.95 0.00 0.00 0.71 0.00 0.00 52.55 55.17 1i18 s ASP 34 Cb 0.13 -2.61 0.00 0.00 1.01 0.00 0.00 42.92 41.45 1i18 s ASP 34 CO 0.78 0.15 0.00 0.61 0.21 0.00 0.00 175.17 176.92 1i18 n GLY 35 N 1.50 2.45 3.80 0.21 0.00 -1.26 -5.02 105.19 106.87 1i18 n GLY 35 Ca -0.02 -0.48 -0.35 0.00 0.00 0.00 0.00 46.02 45.17 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 4.07 0.24 0.99 2.96 -1.26 -5.06 118.68 120.61 1i18 s LEU 36 Ca 0.00 1.85 -0.10 0.00 -0.22 0.00 0.00 54.13 55.66 1i18 s LEU 36 Cb 0.00 -4.34 -0.01 0.00 0.50 0.00 0.00 46.19 42.34 1i18 s LEU 36 CO 0.00 -0.40 0.40 -1.83 -1.32 0.00 0.00 176.35 173.21 1i18 s GLU 37 N -2.76 1.47 0.67 1.98 -1.05 -1.26 -5.06 118.70 112.69 1i18 s GLU 37 Ca 0.59 -1.34 -0.17 0.00 -0.15 0.00 0.00 54.97 53.91 1i18 s GLU 37 Cb -0.16 0.43 0.00 0.00 -0.44 0.00 0.00 34.13 33.96 1i18 s GLU 37 CO 0.20 -0.59 1.23 0.95 0.95 0.00 0.00 175.26 178.00 1i18 s THR 38 N -4.04 2.36 0.00 1.83 -4.23 -1.26 -1.78 115.64 108.52 1i18 s THR 38 Ca 0.26 0.20 0.00 0.00 -1.18 0.00 0.00 61.69 60.97 1i18 s THR 38 Cb 0.01 -2.93 0.00 0.00 1.34 0.00 0.00 72.50 70.92 1i18 s THR 38 CO 0.10 -0.07 0.00 0.61 -0.54 0.00 0.00 174.62 174.72 1i18 n GLY 39 N 0.52 1.55 3.84 3.99 0.00 -0.38 -4.90 105.19 109.80 1i18 n GLY 39 Ca 0.14 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.85 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 -3.42 2.87 -0.40 4.61 0.00 -0.73 -4.63 121.76 120.06 1i18 s ALA 40 Ca 0.00 0.08 -0.14 0.00 0.00 0.00 0.00 51.96 51.90 1i18 s ALA 40 Cb 0.00 -3.14 0.02 0.00 0.00 0.00 0.00 23.12 20.00 1i18 s ALA 40 CO 0.00 -0.89 0.28 -1.54 0.00 0.00 0.00 175.76 173.61 1i18 s SER 41 N -3.71 6.03 -0.19 0.00 1.04 -1.15 -1.33 113.70 114.38 1i18 s SER 41 Ca 0.58 -0.92 -0.11 0.00 0.48 0.00 0.00 55.95 55.98 1i18 s SER 41 Cb -0.13 -2.13 -0.05 0.00 0.10 0.00 0.00 66.02 63.81 1i18 s SER 41 CO 0.50 -0.44 0.17 -0.69 0.98 0.00 0.00 173.24 173.77 1i18 s VAL 42 N 1.65 5.38 -0.27 5.02 1.01 0.42 0.42 120.40 134.03 1i18 s VAL 42 Ca 0.04 0.28 -0.15 0.00 0.00 0.00 0.00 61.98 62.16 1i18 s VAL 42 Cb -0.19 -3.51 -0.04 0.00 0.00 0.00 0.00 36.38 32.64 1i18 s VAL 42 CO 0.09 0.42 0.38 0.00 0.00 0.00 0.00 175.10 176.00 1i18 s ALA 43 N 0.40 3.57 -0.51 5.51 0.00 -0.58 -1.02 121.76 129.13 1i18 s ALA 43 Ca 0.10 -0.81 -0.23 0.00 0.00 0.00 0.00 51.96 51.02 1i18 s ALA 43 Cb -0.12 -2.72 0.04 0.00 0.00 0.00 0.00 23.12 20.32 1i18 s ALA 43 CO -0.00 -0.67 0.84 -1.01 0.00 0.00 0.00 175.76 174.92 1i18 s HIS 44 N 2.08 2.89 -0.64 0.00 3.76 -0.41 -1.94 115.29 121.04 1i18 s HIS 44 Ca 0.15 -0.05 0.00 0.00 -0.15 0.00 0.00 55.06 55.01 1i18 s HIS 44 Cb -0.16 -3.87 0.00 0.00 1.11 0.00 0.00 32.58 29.67 1i18 s HIS 44 CO 0.10 -1.19 0.00 -1.71 -0.85 0.00 0.00 174.74 171.09 1i18 n ASN 45 N 7.03 -4.46 0.00 1.40 2.85 0.88 -1.59 115.26 121.36 1i18 n ASN 45 Ca 0.01 0.15 0.00 0.00 -0.11 0.00 0.00 54.58 54.63 1i18 n ASN 45 Cb 0.47 -3.20 0.00 0.00 1.24 0.00 0.00 39.78 38.30 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 0.37 0.96 3.45 8.20 0.00 -1.22 -5.04 105.19 111.90 1i18 n GLY 46 Ca -0.06 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.52 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 1.21 1.61 0.18 0.00 2.34 -0.19 -4.93 118.68 118.90 1i18 s LEU 49 Ca 0.59 -0.76 -0.02 0.00 0.06 0.00 0.00 54.13 54.00 1i18 s LEU 49 Cb -0.30 0.86 -0.05 0.00 -0.56 0.00 0.00 46.19 46.14 1i18 s LEU 49 CO 0.29 -0.72 0.39 -0.89 -1.06 0.00 0.00 176.35 174.36 1i18 s THR 50 N -3.89 5.19 -0.39 5.48 2.01 -1.26 -0.44 115.64 122.35 1i18 s THR 50 Ca 0.07 -0.22 -0.29 0.00 0.31 0.00 0.00 61.69 61.56 1i18 s THR 50 Cb 0.05 -3.69 0.01 0.00 0.01 0.00 0.00 72.50 68.88 1i18 s THR 50 CO -0.10 -0.10 1.28 -0.69 -0.69 0.00 0.00 174.62 174.32 1i18 s VAL 51 N -1.80 4.10 0.15 3.82 1.01 -0.44 -2.18 120.40 125.05 1i18 s VAL 51 Ca 0.39 1.18 -0.11 0.00 0.00 0.00 0.00 61.98 63.45 1i18 s VAL 51 Cb -0.11 -4.31 -0.03 0.00 0.00 0.00 0.00 36.38 31.92 1i18 s VAL 51 CO 0.28 -0.72 1.49 0.71 0.00 0.00 0.00 175.10 176.86 1i18 h THR 52 N 6.19 1.27 -2.57 3.92 1.35 -0.43 -1.01 112.91 121.63 1i18 h THR 52 Ca -0.25 -1.51 -0.03 0.00 -0.55 0.00 0.00 66.41 64.07 1i18 h THR 52 Cb 1.09 1.31 -0.15 0.00 -1.73 0.00 0.00 68.15 68.67 1i18 h THR 52 CO 1.08 0.51 0.23 -0.70 -0.25 0.00 0.00 175.52 176.38 1i18 s GLU 53 N -4.47 1.16 -0.15 4.72 2.12 -0.90 -4.82 118.70 116.37 1i18 s GLU 53 Ca -0.11 -0.18 -0.03 0.00 0.36 0.00 0.00 54.97 55.01 1i18 s GLU 53 Cb 0.11 0.54 -0.03 0.00 0.26 0.00 0.00 34.13 35.02 1i18 s GLU 53 CO 0.88 -0.46 -0.05 0.42 -0.54 0.00 0.00 175.26 175.51 1i18 s ILE 54 N -2.73 3.74 -0.96 -3.70 1.01 -1.26 0.59 121.20 117.90 1i18 s ILE 54 Ca -0.03 -0.41 -0.01 0.00 0.00 0.00 0.00 60.65 60.20 1i18 s ILE 54 Cb -0.01 -2.62 0.31 0.00 0.01 0.00 0.00 42.46 40.15 1i18 s ILE 54 CO -0.04 0.50 1.48 0.59 0.00 0.00 0.00 174.94 177.47 1i18 n ASN 55 N 3.46 6.29 0.00 3.58 3.02 0.82 -4.95 115.26 127.48 1i18 n ASN 55 Ca -0.18 -3.56 0.00 0.00 -0.03 0.00 0.00 54.58 50.82 1i18 n ASN 55 Cb 0.53 -1.09 0.00 0.00 -0.61 0.00 0.00 39.78 38.61 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 0.55 2.15 0.21 7.41 0.00 -1.26 -2.00 105.19 112.25 1i18 n GLY 56 Ca 0.35 -0.22 0.12 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 -4.32 1.61 -1.07 -1.93 -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 0.08 0.00 -2.07 0.00 0.00 38.32 36.33 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 -3.20 3.26 -0.05 4.14 3.76 -0.85 -0.93 115.29 121.42 1i18 s HIS 58 Ca 0.07 1.40 -0.02 0.00 -0.15 0.00 0.00 55.06 56.36 1i18 s HIS 58 Cb 0.05 -2.85 0.04 0.00 1.11 0.00 0.00 32.58 30.93 1i18 s HIS 58 CO 0.67 -1.01 0.10 0.08 -0.85 0.00 0.00 174.74 173.72 1i18 s VAL 59 N -2.98 -0.14 -0.15 -0.90 1.01 0.17 -0.13 120.40 117.27 1i18 s VAL 59 Ca 0.58 0.35 -0.18 0.00 0.00 0.00 0.00 61.98 62.73 1i18 s VAL 59 Cb -0.13 -0.20 -0.04 0.00 0.00 0.00 0.00 36.38 36.02 1i18 s VAL 59 CO 0.51 0.15 0.49 -0.44 0.00 0.00 0.00 175.10 175.81 1i18 s SER 60 N 1.95 6.63 0.28 3.32 0.01 0.20 -1.27 113.70 124.80 1i18 s SER 60 Ca 0.01 0.75 0.09 0.00 1.31 0.00 0.00 55.95 58.11 1i18 s SER 60 Cb -0.12 -2.29 -0.04 0.00 0.21 0.00 0.00 66.02 63.78 1i18 s SER 60 CO -0.04 -0.08 0.05 -0.36 0.41 0.00 0.00 173.24 173.22 1i18 s PHE 61 N 1.06 2.77 0.18 2.43 0.08 0.30 0.31 117.98 125.10 1i18 s PHE 61 Ca 0.25 -0.23 -0.09 0.00 0.12 0.00 0.00 56.93 56.98 1i18 s PHE 61 Cb -0.15 -1.30 -0.07 0.00 -0.57 0.00 0.00 43.02 40.93 1i18 s PHE 61 CO 0.10 0.56 0.50 0.16 -0.10 0.00 0.00 175.22 176.44 1i18 s ASP 62 N -3.73 6.63 -0.25 1.36 -4.77 -0.93 -1.30 116.67 113.68 1i18 s ASP 62 Ca 0.33 0.87 -0.07 0.00 -3.30 0.00 0.00 52.55 50.37 1i18 s ASP 62 Cb -0.06 -2.20 0.12 0.00 -1.09 0.00 0.00 42.92 39.68 1i18 s ASP 62 CO 0.21 0.01 0.53 -0.76 0.70 0.00 0.00 175.17 175.86 1i18 s LEU 63 N -2.55 -0.91 0.35 2.11 1.43 0.54 -4.62 118.68 115.03 1i18 s LEU 63 Ca 0.43 1.18 -0.27 0.00 -1.03 0.00 0.00 54.13 54.44 1i18 s LEU 63 Cb -0.12 1.80 -0.09 0.00 0.03 0.00 0.00 46.19 47.81 1i18 s LEU 63 CO 0.21 -0.23 1.12 -0.04 0.23 0.00 0.00 176.35 177.64 1i18 s MET 64 N 2.75 4.33 0.17 1.70 -1.94 -1.26 -1.56 119.30 123.49 1i18 s MET 64 Ca -0.01 1.76 -0.14 0.00 -1.71 0.00 0.00 55.69 55.59 1i18 s MET 64 Cb -0.12 -2.87 0.06 0.00 2.01 0.00 0.00 34.83 33.91 1i18 s MET 64 CO -0.16 -0.06 1.84 -0.22 -0.01 0.00 0.00 175.02 176.41 1i18 h LYS 65 N 3.11 0.68 -0.37 2.03 3.64 -1.92 0.77 116.57 124.50 1i18 h LYS 65 Ca -0.48 -0.04 -0.17 0.00 -1.27 0.00 0.00 60.65 58.70 1i18 h LYS 65 Cb 1.22 -0.15 -0.00 0.00 -0.41 0.00 0.00 32.23 32.88 1i18 h LYS 65 CO 0.64 0.45 -0.41 1.49 -2.27 0.00 0.00 179.45 179.35 1i18 h GLU 66 N 0.70 0.93 -0.94 1.90 4.81 -1.99 -1.23 114.58 118.76 1i18 h GLU 66 Ca 0.19 -0.51 0.01 0.00 -0.13 0.00 0.00 59.36 58.92 1i18 h GLU 66 Cb -0.08 0.03 -0.05 0.00 0.63 0.00 0.00 28.75 29.28 1i18 h GLU 66 CO -0.04 1.16 0.62 1.15 -0.73 0.00 0.00 179.01 181.17 1i18 h THR 67 N 0.75 1.24 -0.51 0.32 2.02 -1.85 0.50 112.91 115.39 1i18 h THR 67 Ca 0.05 -0.45 0.01 0.00 0.77 0.00 0.00 66.41 66.79 1i18 h THR 67 Cb 1.01 -0.15 -0.03 0.00 -1.74 0.00 0.00 68.15 67.25 1i18 h THR 67 CO 0.10 0.24 0.34 0.25 0.37 0.00 0.00 175.52 176.81 1i18 h LEU 68 N 1.28 0.58 -0.38 2.58 5.85 0.11 0.44 115.31 125.77 1i18 h LEU 68 Ca 0.35 -0.01 -0.16 0.00 0.84 0.00 0.00 57.88 58.89 1i18 h LEU 68 Cb -0.14 -0.14 -0.01 0.00 0.37 0.00 0.00 40.66 40.74 1i18 h LEU 68 CO -0.07 0.42 -0.40 -0.09 -0.34 0.00 0.00 178.44 177.95 1i18 h ARG 69 N 0.69 0.94 -0.42 1.25 2.43 -0.57 -2.61 114.38 116.08 1i18 h ARG 69 Ca 0.19 -0.50 -0.08 0.00 -0.81 0.00 0.00 59.98 58.77 1i18 h ARG 69 Cb -0.08 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.48 1i18 h ARG 69 CO -0.04 1.16 -0.05 0.97 -1.51 0.00 0.00 179.97 180.49 1i18 h ILE 70 N 0.76 1.27 -3.32 1.20 2.10 0.63 -3.43 117.51 116.71 1i18 h ILE 70 Ca 0.06 -1.12 -0.19 0.00 1.08 0.00 0.00 64.86 64.69 1i18 h ILE 70 Cb 1.00 1.14 0.06 0.00 -1.09 0.00 0.00 36.82 37.93 1i18 h ILE 70 CO 0.10 0.38 0.13 0.35 -1.08 0.00 0.00 178.15 178.03 1i18 n THR 71 N -4.36 0.00 -1.07 2.19 -2.24 0.15 -4.96 114.28 103.99 1i18 n THR 71 Ca -0.01 -0.51 -0.04 0.00 -2.27 0.00 0.00 64.05 61.23 1i18 n THR 71 Cb 0.33 -1.56 0.30 0.00 -2.10 0.00 0.00 70.33 67.31 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 -3.21 4.66 -0.11 3.42 5.15 -1.26 -4.38 115.26 119.52 1i18 n ASN 72 Ca 0.07 -3.23 -0.13 0.00 -0.60 0.00 0.00 54.58 50.68 1i18 n ASN 72 Cb 0.24 -0.72 -0.03 0.00 -0.53 0.00 0.00 39.78 38.75 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 2.55 1.01 -1.60 1.20 3.38 -1.85 -2.87 115.31 117.13 1i18 h LEU 73 Ca 0.23 -0.47 0.09 0.00 0.09 0.00 0.00 57.88 57.81 1i18 h LEU 73 Cb 2.21 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 42.66 1i18 h LEU 73 CO 0.66 1.28 0.59 1.23 0.09 0.00 0.00 178.44 182.29 1i18 h GLY 74 N 0.76 0.00 2.00 0.83 0.00 -1.67 0.59 103.07 105.58 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 -3.94 0.19 2.03 -1.80 -3.44 116.42 109.46 1i18 h ASP 75 Ca 0.14 0.00 -0.54 0.00 -0.73 0.00 0.00 57.03 55.91 1i18 h ASP 75 Cb 1.32 0.00 0.10 0.00 -0.83 0.00 0.00 39.33 39.93 1i18 h ASP 75 CO -0.00 0.00 0.75 -0.76 -1.03 0.00 0.00 179.24 178.20 1i18 s LEU 76 N -5.95 4.30 -0.02 0.15 1.43 0.20 -5.02 118.68 113.77 1i18 s LEU 76 Ca -0.02 2.99 -0.02 0.00 -1.03 0.00 0.00 54.13 56.04 1i18 s LEU 76 Cb 0.11 -3.71 0.01 0.00 0.03 0.00 0.00 46.19 42.63 1i18 s LEU 76 CO 0.43 -0.88 0.05 -0.54 0.23 0.00 0.00 176.35 175.65 1i18 s LYS 77 N -2.11 0.06 0.68 1.70 1.02 -1.26 -5.12 119.74 114.71 1i18 s LYS 77 Ca 0.53 0.08 -0.17 0.00 0.02 0.00 0.00 55.97 56.44 1i18 s LYS 77 Cb -0.45 0.01 0.01 0.00 -0.52 0.00 0.00 37.83 36.88 1i18 s LYS 77 CO 0.61 -0.02 1.26 0.08 -0.92 0.00 0.00 175.35 176.36 1i18 s VAL 78 N 0.10 2.11 0.00 3.17 1.01 -1.26 -1.84 120.40 123.69 1i18 s VAL 78 Ca -0.01 0.07 0.00 0.00 0.00 0.00 0.00 61.98 62.04 1i18 s VAL 78 Cb -0.01 -2.89 0.00 0.00 0.00 0.00 0.00 36.38 33.48 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 0.74 2.32 3.99 4.51 0.00 -0.36 -4.97 105.19 111.42 1i18 n GLY 79 Ca 0.15 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.98 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 -2.07 5.77 0.22 1.61 -1.08 -0.76 -4.88 116.67 115.48 1i18 s ASP 80 Ca 0.00 -0.16 0.10 0.00 -0.52 0.00 0.00 52.55 51.96 1i18 s ASP 80 Cb 0.00 -1.06 -0.04 0.00 -1.46 0.00 0.00 42.92 40.36 1i18 s ASP 80 CO 0.00 -0.66 -0.10 0.26 0.52 0.00 0.00 175.17 175.19 1i18 s TRP 81 N -2.36 2.57 0.21 -5.34 0.52 -1.26 -0.18 118.94 113.10 1i18 s TRP 81 Ca 0.50 -0.25 0.11 0.00 0.02 0.00 0.00 56.10 56.48 1i18 s TRP 81 Cb -0.10 -1.20 -0.05 0.00 -1.15 0.00 0.00 33.47 30.97 1i18 s TRP 81 CO 0.34 0.57 -0.23 0.54 0.02 0.00 0.00 176.95 178.18 1i18 s VAL 82 N -1.99 2.36 -0.56 4.03 0.11 0.31 -4.88 120.40 119.78 1i18 s VAL 82 Ca 0.27 -2.09 -0.28 0.00 -2.93 0.00 0.00 61.98 56.95 1i18 s VAL 82 Cb -0.07 -2.15 0.03 0.00 -1.53 0.00 0.00 36.38 32.66 1i18 s VAL 82 CO 0.16 -0.17 1.18 0.20 -3.33 0.00 0.00 175.10 173.15 1i18 s ASN 83 N -2.80 6.48 -0.09 3.54 -0.87 -1.26 0.18 114.94 120.11 1i18 s ASN 83 Ca 0.22 0.16 -0.02 0.00 -1.57 0.00 0.00 52.86 51.65 1i18 s ASN 83 Cb -0.07 -2.55 -0.03 0.00 -0.02 0.00 0.00 41.25 38.57 1i18 s ASN 83 CO 0.11 -1.45 -0.00 0.68 -2.57 0.00 0.00 177.10 173.86 1i18 s VAL 84 N 4.88 4.25 -0.02 1.60 -7.23 0.87 0.30 120.40 125.05 1i18 s VAL 84 Ca 0.44 -0.27 0.01 0.00 -1.81 0.00 0.00 61.98 60.35 1i18 s VAL 84 Cb -0.07 -2.79 0.01 0.00 0.56 0.00 0.00 36.38 34.08 1i18 s VAL 84 CO 0.26 0.59 -0.03 -0.70 -0.31 0.00 0.00 175.10 174.92 1i18 s GLU 85 N -0.71 0.39 0.01 4.82 2.12 -0.82 -2.27 118.70 122.25 1i18 s GLU 85 Ca 0.11 -0.07 -0.30 0.00 0.36 0.00 0.00 54.97 55.07 1i18 s GLU 85 Cb -0.12 -0.44 -0.04 0.00 0.26 0.00 0.00 34.13 33.80 1i18 s GLU 85 CO 0.02 -0.01 1.03 0.50 -0.54 0.00 0.00 175.26 176.27 1i18 s ARG 86 N 0.40 4.53 0.06 4.30 3.52 -1.26 -1.52 118.95 128.97 1i18 s ARG 86 Ca -0.04 1.50 0.09 0.00 -0.13 0.00 0.00 55.73 57.15 1i18 s ARG 86 Cb -0.07 -3.44 -0.03 0.00 -1.56 0.00 0.00 34.95 29.85 1i18 s ARG 86 CO -0.01 -0.10 -0.25 0.00 -0.81 0.00 0.00 175.30 174.13 1i18 s ALA 87 N 1.04 2.16 -0.00 6.12 0.00 0.17 -4.93 121.76 126.31 1i18 s ALA 87 Ca 0.53 -1.26 0.05 0.00 0.00 0.00 0.00 51.96 51.28 1i18 s ALA 87 Cb -0.23 -0.42 -0.01 0.00 0.00 0.00 0.00 23.12 22.45 1i18 s ALA 87 CO 0.28 0.50 -0.16 0.00 0.00 0.00 0.00 175.76 176.39 1i18 s ALA 88 N -0.86 1.30 0.14 0.00 0.00 -1.26 -2.96 121.76 118.12 1i18 s ALA 88 Ca 0.11 -0.72 0.32 0.00 0.00 0.00 0.00 51.96 51.67 1i18 s ALA 88 Cb -0.10 -0.31 1.31 0.00 0.00 0.00 0.00 23.12 24.02 1i18 s ALA 88 CO 0.03 0.31 1.97 1.57 0.00 0.00 0.00 175.76 179.63 1i18 h LYS 89 N 5.57 0.00 -4.18 0.00 2.10 -1.97 -3.44 116.57 114.65 1i18 h LYS 89 Ca -0.36 0.00 -0.12 0.00 -2.00 0.00 0.00 60.65 58.17 1i18 h LYS 89 Cb 1.16 0.00 -0.15 0.00 -0.90 0.00 0.00 32.23 32.34 1i18 h LYS 89 CO 0.48 0.05 -0.63 -0.59 -2.00 0.00 0.00 179.45 176.76 1i18 s PHE 90 N -3.70 0.48 0.02 0.07 -0.12 -1.26 -5.17 117.98 108.30 1i18 s PHE 90 Ca 0.01 -1.00 -0.00 0.00 -0.05 0.00 0.00 56.93 55.88 1i18 s PHE 90 Cb 0.09 -0.34 -0.02 0.00 -0.63 0.00 0.00 43.02 42.13 1i18 s PHE 90 CO 0.56 -0.42 -0.02 -1.54 -0.05 0.00 0.00 175.22 173.75 1i18 s SER 91 N -2.92 0.23 0.14 1.98 1.04 -1.26 -5.04 113.70 107.86 1i18 s SER 91 Ca 0.08 -0.48 -0.11 0.00 0.48 0.00 0.00 55.95 55.92 1i18 s SER 91 Cb 0.07 0.10 -0.05 0.00 0.10 0.00 0.00 66.02 66.25 1i18 s SER 91 CO -0.09 -0.30 1.47 -0.78 0.98 0.00 0.00 173.24 174.51 1i18 h ASP 92 N 4.64 1.01 -6.16 7.02 1.82 -2.02 -3.47 116.42 119.26 1i18 h ASP 92 Ca -0.32 -0.47 -0.42 0.00 -0.39 0.00 0.00 57.03 55.42 1i18 h ASP 92 Cb 1.21 -0.28 0.06 0.00 0.68 0.00 0.00 39.33 41.00 1i18 h ASP 92 CO 0.41 1.28 -0.89 -0.62 -1.61 0.00 0.00 179.24 177.81 1i18 n GLU 93 N -4.05 -2.93 -0.33 0.28 1.02 -1.26 -4.85 120.64 108.52 1i18 n GLU 93 Ca -0.02 0.54 -0.03 0.00 -0.02 0.00 0.00 57.16 57.62 1i18 n GLU 93 Cb 0.56 -4.71 0.09 0.00 -0.02 0.00 0.00 31.44 27.36 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 -1.80 1.23 -6.91 -3.67 1.08 -2.05 -3.46 117.51 101.93 1i18 h ILE 94 Ca -0.64 -0.41 -0.59 0.00 -0.39 0.00 0.00 64.86 62.83 1i18 h ILE 94 Cb 1.36 -0.07 -0.04 0.00 -3.07 0.00 0.00 36.82 34.99 1i18 h ILE 94 CO 0.53 0.22 -1.00 0.61 -0.69 0.00 0.00 178.15 177.82 1i18 n GLY 95 N -1.34 -0.70 0.03 5.37 0.00 -1.26 -4.81 105.19 102.48 1i18 n GLY 95 Ca 0.10 0.31 0.13 0.00 0.00 0.00 0.00 46.02 46.55 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 -2.16 -1.25 0.42 -0.02 0.00 -1.26 -5.32 105.19 95.60 1i18 n GLY 96 Ca -0.15 -0.28 0.14 0.00 0.00 0.00 0.00 46.02 45.73 1i18 n GLY 96 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74