#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 -0.01 0.00 2.03 -0.12 -1.26 -5.08 117.98 113.54 1i18 s PHE 2 Ca 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 56.93 56.91 1i18 s PHE 2 Cb 0.00 0.50 0.00 0.00 -0.63 0.00 0.00 43.02 42.89 1i18 s PHE 2 CO 0.00 -0.01 0.00 0.25 -0.05 0.00 0.00 175.22 175.41 1i18 n THR 3 N 1.17 0.00 -1.89 -4.49 -2.24 -1.26 -4.97 114.28 100.60 1i18 n THR 3 Ca -0.06 0.00 -0.05 0.00 -2.27 0.00 0.00 64.05 61.66 1i18 n THR 3 Cb 0.58 -0.08 -0.01 0.00 -2.10 0.00 0.00 70.33 68.71 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 1.65 -0.06 3.71 3.38 0.00 -1.26 -4.82 105.19 107.80 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 -1.90 4.44 0.08 -0.61 1.01 -1.26 -4.72 121.20 118.23 1i18 s ILE 5 Ca 0.00 1.78 -0.20 0.00 0.00 0.00 0.00 60.65 62.23 1i18 s ILE 5 Cb 0.00 -4.14 -0.07 0.00 0.01 0.00 0.00 42.46 38.26 1i18 s ILE 5 CO 0.00 0.15 0.58 -0.69 0.00 0.00 0.00 174.94 174.98 1i18 s VAL 6 N 0.91 4.72 -0.09 2.92 1.01 -1.26 -4.98 120.40 123.63 1i18 s VAL 6 Ca 0.54 1.24 0.13 0.00 0.00 0.00 0.00 61.98 63.90 1i18 s VAL 6 Cb -0.25 -3.91 -0.02 0.00 0.00 0.00 0.00 36.38 32.20 1i18 s VAL 6 CO 0.29 0.55 1.33 0.06 0.00 0.00 0.00 175.10 177.33 1i18 h GLN 7 N 4.53 0.00 -3.55 2.72 3.07 -1.95 -3.48 115.11 116.45 1i18 h GLN 7 Ca -0.50 0.00 -0.12 0.00 0.09 0.00 0.00 58.65 58.12 1i18 h GLN 7 Cb 1.21 0.00 -0.05 0.00 0.08 0.00 0.00 27.48 28.73 1i18 h GLN 7 CO 0.64 0.59 0.02 0.20 0.09 0.00 0.00 178.83 180.37 1i18 s GLY 8 N -4.56 0.82 0.38 0.06 0.00 -0.93 -5.05 107.32 98.03 1i18 s GLY 8 Ca 0.02 -1.05 0.06 0.00 0.00 0.00 0.00 44.72 43.75 1i18 s GLY 8 CO 0.77 -0.62 0.03 -0.51 0.00 0.00 0.00 173.10 172.77 1i18 s THR 9 N -2.98 1.67 0.03 0.90 -4.23 -1.26 0.56 115.64 110.32 1i18 s THR 9 Ca 0.22 -2.00 0.01 0.00 -1.18 0.00 0.00 61.69 58.75 1i18 s THR 9 Cb -0.03 -2.92 -0.02 0.00 1.34 0.00 0.00 72.50 70.88 1i18 s THR 9 CO 0.14 0.00 -0.06 0.00 -0.54 0.00 0.00 174.62 174.16 1i18 s ALA 10 N -2.95 0.42 -0.29 3.99 0.00 0.16 -4.25 121.76 118.84 1i18 s ALA 10 Ca 0.36 -0.70 -0.09 0.00 0.00 0.00 0.00 51.96 51.53 1i18 s ALA 10 Cb 0.09 0.08 -0.02 0.00 0.00 0.00 0.00 23.12 23.27 1i18 s ALA 10 CO 0.17 -0.07 0.13 0.21 0.00 0.00 0.00 175.76 176.21 1i18 s LYS 11 N -1.52 3.56 0.13 0.00 2.20 -0.94 0.13 119.74 123.29 1i18 s LYS 11 Ca -0.12 -0.57 -0.31 0.00 -0.36 0.00 0.00 55.97 54.61 1i18 s LYS 11 Cb -0.10 -3.51 -0.10 0.00 -1.51 0.00 0.00 37.83 32.61 1i18 s LYS 11 CO -0.00 -0.30 1.77 -1.17 -0.36 0.00 0.00 175.35 175.29 1i18 s LEU 12 N 1.64 4.39 0.00 5.43 2.96 0.65 0.97 118.68 134.73 1i18 s LEU 12 Ca 0.06 2.72 0.00 0.00 -0.22 0.00 0.00 54.13 56.68 1i18 s LEU 12 Cb -0.16 -3.57 0.00 0.00 0.50 0.00 0.00 46.19 42.96 1i18 s LEU 12 CO 0.06 -0.97 0.00 0.55 -1.32 0.00 0.00 176.35 174.67 1i18 n VAL 13 N 4.59 0.00 -3.77 1.68 3.14 -0.91 -1.24 118.33 121.82 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 0.38 -0.52 -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 -2.15 -0.31 -0.11 6.55 0.15 -1.14 -4.84 113.70 111.86 1i18 s SER 14 Ca 0.00 0.57 -0.03 0.00 0.70 0.00 0.00 55.95 57.19 1i18 s SER 14 Cb 0.00 0.61 -0.03 0.00 -1.71 0.00 0.00 66.02 64.88 1i18 s SER 14 CO 0.00 -0.14 0.03 -0.63 1.20 0.00 0.00 173.24 173.70 1i18 s ILE 15 N 0.01 4.54 -0.28 6.45 1.01 -1.26 -0.52 121.20 131.15 1i18 s ILE 15 Ca -0.01 -0.15 -0.05 0.00 0.00 0.00 0.00 60.65 60.43 1i18 s ILE 15 Cb -0.03 -2.94 0.02 0.00 0.01 0.00 0.00 42.46 39.52 1i18 s ILE 15 CO 0.01 0.58 0.03 -1.81 0.00 0.00 0.00 174.94 173.75 1i18 s ASP 16 N -0.69 4.86 -0.35 3.58 1.01 0.12 -4.95 116.67 120.25 1i18 s ASP 16 Ca 0.11 -0.79 -0.11 0.00 0.71 0.00 0.00 52.55 52.47 1i18 s ASP 16 Cb -0.12 -1.80 0.01 0.00 1.01 0.00 0.00 42.92 42.02 1i18 s ASP 16 CO 0.02 -0.18 0.20 -0.70 0.21 0.00 0.00 175.17 174.73 1i18 s GLU 17 N 1.43 3.10 -0.14 8.23 2.12 -1.26 0.12 118.70 132.30 1i18 s GLU 17 Ca 0.01 -0.90 -0.04 0.00 0.36 0.00 0.00 54.97 54.40 1i18 s GLU 17 Cb -0.17 -3.71 -0.03 0.00 0.26 0.00 0.00 34.13 30.47 1i18 s GLU 17 CO 0.00 -0.58 -0.00 0.15 -0.54 0.00 0.00 175.26 174.29 1i18 s LYS 18 N 1.61 3.56 0.59 4.30 1.02 -0.18 -4.96 119.74 125.68 1i18 s LYS 18 Ca 0.04 -0.44 0.24 0.00 0.02 0.00 0.00 55.97 55.82 1i18 s LYS 18 Cb -0.18 -2.96 1.29 0.00 -0.52 0.00 0.00 37.83 35.46 1i18 s LYS 18 CO 0.07 0.38 1.70 -1.00 -0.92 0.00 0.00 175.35 175.59 1i18 h PRO 19 N 6.26 0.00 0.02 -1.68 0.13 -2.02 0.22 132.00 134.92 1i18 h PRO 19 Ca -0.38 0.00 -0.35 0.00 -0.87 0.00 0.00 66.00 64.40 1i18 h PRO 19 Cb 1.18 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 32.26 1i18 h PRO 19 CO 0.63 0.00 -2.15 0.09 -0.23 0.00 0.00 178.00 176.34 1i18 n ASN 20 N -2.67 0.89 -3.58 1.44 3.02 -1.26 -5.01 115.26 108.09 1i18 n ASN 20 Ca -0.02 0.13 -0.17 0.00 -0.03 0.00 0.00 54.58 54.50 1i18 n ASN 20 Cb 0.42 0.19 -0.07 0.00 -0.61 0.00 0.00 39.78 39.72 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 -2.54 -0.54 0.21 3.10 0.08 0.76 -4.90 117.98 114.15 1i18 s PHE 21 Ca -0.14 0.90 -0.16 0.00 0.12 0.00 0.00 56.93 57.64 1i18 s PHE 21 Cb 0.07 0.34 -0.08 0.00 -0.57 0.00 0.00 43.02 42.78 1i18 s PHE 21 CO 0.78 -0.56 0.65 0.50 -0.10 0.00 0.00 175.22 176.49 1i18 s ARG 22 N -1.30 4.08 0.03 0.44 3.52 0.72 -1.01 118.95 125.43 1i18 s ARG 22 Ca -0.11 0.66 0.03 0.00 -0.13 0.00 0.00 55.73 56.17 1i18 s ARG 22 Cb -0.01 -2.82 -0.02 0.00 -1.56 0.00 0.00 34.95 30.55 1i18 s ARG 22 CO 0.08 0.38 -0.09 0.99 -0.81 0.00 0.00 175.30 175.85 1i18 s THR 23 N -1.59 0.70 -0.02 4.11 2.01 0.33 0.24 115.64 121.41 1i18 s THR 23 Ca 0.43 -0.79 0.01 0.00 0.31 0.00 0.00 61.69 61.66 1i18 s THR 23 Cb -0.15 -0.67 0.01 0.00 0.01 0.00 0.00 72.50 71.70 1i18 s THR 23 CO 0.20 -0.09 -0.05 -1.00 -0.69 0.00 0.00 174.62 172.99 1i18 s HIS 24 N -0.80 0.58 -0.11 4.92 3.76 -0.05 0.16 115.29 123.75 1i18 s HIS 24 Ca -0.02 -0.12 0.01 0.00 -0.15 0.00 0.00 55.06 54.78 1i18 s HIS 24 Cb -0.07 -0.46 -0.02 0.00 1.11 0.00 0.00 32.58 33.15 1i18 s HIS 24 CO 0.00 -0.08 -0.14 0.08 -0.85 0.00 0.00 174.74 173.75 1i18 s VAL 25 N 0.35 3.00 0.42 -0.90 1.01 0.32 0.18 120.40 124.78 1i18 s VAL 25 Ca -0.04 -0.70 0.07 0.00 0.00 0.00 0.00 61.98 61.30 1i18 s VAL 25 Cb -0.08 -2.23 -0.06 0.00 0.00 0.00 0.00 36.38 34.01 1i18 s VAL 25 CO -0.00 0.54 0.06 0.68 0.00 0.00 0.00 175.10 176.39 1i18 s VAL 26 N 0.05 2.00 -0.28 2.92 -7.23 -0.61 -2.14 120.40 115.12 1i18 s VAL 26 Ca -0.05 -1.91 -0.10 0.00 -1.81 0.00 0.00 61.98 58.12 1i18 s VAL 26 Cb -0.15 -2.91 -0.03 0.00 0.56 0.00 0.00 36.38 33.85 1i18 s VAL 26 CO 0.04 0.00 0.15 -0.70 -0.31 0.00 0.00 175.10 174.28 1i18 s GLU 27 N -3.79 3.72 -0.16 4.82 2.12 0.27 -0.60 118.70 125.09 1i18 s GLU 27 Ca 0.34 -0.46 -0.26 0.00 0.36 0.00 0.00 54.97 54.95 1i18 s GLU 27 Cb 0.07 -3.55 -0.01 0.00 0.26 0.00 0.00 34.13 30.90 1i18 s GLU 27 CO 0.18 -0.24 0.86 -1.17 -0.54 0.00 0.00 175.26 174.35 1i18 s LEU 28 N 1.69 4.18 1.22 2.70 2.96 -0.54 -2.21 118.68 128.68 1i18 s LEU 28 Ca 0.06 1.23 -0.18 0.00 -0.22 0.00 0.00 54.13 55.03 1i18 s LEU 28 Cb -0.16 -3.29 0.29 0.00 0.50 0.00 0.00 46.19 43.53 1i18 s LEU 28 CO 0.08 -0.42 1.04 -2.16 -1.32 0.00 0.00 176.35 173.58 1i18 s PRO 29 N 2.17 -1.38 0.26 0.98 0.04 -1.26 -4.47 135.00 131.33 1i18 s PRO 29 Ca 0.40 0.23 -0.05 0.00 0.04 0.00 0.00 61.00 61.61 1i18 s PRO 29 Cb -0.17 -1.55 0.29 0.00 0.04 0.00 0.00 34.50 33.11 1i18 s PRO 29 CO 0.13 -3.88 1.93 0.22 0.04 0.00 0.00 177.00 175.44 1i18 h ASP 30 N -2.71 1.13 -0.05 6.66 1.82 -1.96 0.23 116.42 121.54 1i18 h ASP 30 Ca -0.49 -0.03 0.00 0.00 -0.39 0.00 0.00 57.03 56.12 1i18 h ASP 30 Cb 1.32 -0.28 0.00 0.00 0.68 0.00 0.00 39.33 41.05 1i18 h ASP 30 CO 0.40 0.81 0.00 0.00 -1.61 0.00 0.00 179.24 178.84 1i18 n HIS 31 N -4.39 0.05 0.23 0.28 1.44 -1.26 -3.28 115.22 108.28 1i18 n HIS 31 Ca 0.12 -0.02 0.04 0.00 -2.01 0.00 0.00 57.72 55.85 1i18 n HIS 31 Cb 0.02 0.00 -0.06 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 0.08 2.60 -0.11 -1.40 2.81 -0.87 -4.55 117.12 115.67 1i18 n MET 32 Ca 0.19 -0.03 -0.13 0.00 -1.81 0.00 0.00 57.70 55.91 1i18 n MET 32 Cb 0.32 -1.02 -0.02 0.00 -0.71 0.00 0.00 33.22 31.79 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 1.00 -8.83 4.03 3.38 -0.55 -3.36 115.31 110.99 1i18 h LEU 33 Ca 0.00 -0.47 -0.58 0.00 0.09 0.00 0.00 57.88 56.92 1i18 h LEU 33 Cb 0.28 -0.28 -0.08 0.00 0.09 0.00 0.00 40.66 40.66 1i18 h LEU 33 CO 0.00 1.27 0.73 -0.62 0.09 0.00 0.00 178.44 179.91 1i18 s ASP 34 N -6.86 6.72 0.00 -0.43 -1.08 -1.25 -4.09 116.67 109.69 1i18 s ASP 34 Ca -0.11 0.63 0.00 0.00 -0.52 0.00 0.00 52.55 52.55 1i18 s ASP 34 Cb 0.11 -2.50 0.00 0.00 -1.46 0.00 0.00 42.92 39.07 1i18 s ASP 34 CO 0.88 -0.97 0.00 0.61 0.52 0.00 0.00 175.17 176.22 1i18 n GLY 35 N 4.40 3.31 3.75 2.66 0.00 -1.26 -5.03 105.19 113.03 1i18 n GLY 35 Ca 0.09 -0.95 -0.35 0.00 0.00 0.00 0.00 46.02 44.82 1i18 n GLY 35 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1i18 s LEU 36 N 0.00 3.53 0.24 0.99 0.20 -1.26 -5.04 118.68 117.35 1i18 s LEU 36 Ca 0.00 2.25 -0.12 0.00 0.69 0.00 0.00 54.13 56.96 1i18 s LEU 36 Cb 0.00 -4.58 -0.01 0.00 -0.43 0.00 0.00 46.19 41.17 1i18 s LEU 36 CO 0.00 -1.70 0.45 -1.83 -0.29 0.00 0.00 176.35 172.97 1i18 s GLU 37 N -3.65 1.52 0.80 1.98 -1.05 -1.26 -5.03 118.70 112.00 1i18 s GLU 37 Ca 0.73 -1.28 -0.12 0.00 -0.15 0.00 0.00 54.97 54.15 1i18 s GLU 37 Cb -0.27 0.45 0.08 0.00 -0.44 0.00 0.00 34.13 33.95 1i18 s GLU 37 CO 0.37 -0.62 1.13 0.95 0.95 0.00 0.00 175.26 178.04 1i18 s THR 38 N -4.03 2.72 0.00 1.83 -4.23 -1.26 -2.55 115.64 108.12 1i18 s THR 38 Ca 0.24 0.27 0.00 0.00 -1.18 0.00 0.00 61.69 61.01 1i18 s THR 38 Cb 0.00 -2.61 0.00 0.00 1.34 0.00 0.00 72.50 71.23 1i18 s THR 38 CO 0.09 -0.28 0.00 0.61 -0.54 0.00 0.00 174.62 174.51 1i18 n GLY 39 N -0.38 0.50 3.89 3.99 0.00 -0.43 -4.89 105.19 107.87 1i18 n GLY 39 Ca 0.11 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.84 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 -2.42 3.09 -0.34 4.61 0.00 -1.06 -4.61 121.76 121.03 1i18 s ALA 40 Ca 0.00 -0.44 -0.10 0.00 0.00 0.00 0.00 51.96 51.42 1i18 s ALA 40 Cb 0.00 -2.87 0.01 0.00 0.00 0.00 0.00 23.12 20.27 1i18 s ALA 40 CO 0.00 -0.92 0.18 -1.54 0.00 0.00 0.00 175.76 173.48 1i18 s SER 41 N -4.30 5.63 -0.18 0.00 1.04 -1.15 -1.13 113.70 113.61 1i18 s SER 41 Ca 0.56 -0.77 -0.08 0.00 0.48 0.00 0.00 55.95 56.13 1i18 s SER 41 Cb -0.11 -2.01 -0.04 0.00 0.10 0.00 0.00 66.02 63.96 1i18 s SER 41 CO 0.49 -0.29 0.08 -0.69 0.98 0.00 0.00 173.24 173.81 1i18 s VAL 42 N 1.58 4.94 -0.26 5.02 1.01 0.21 0.11 120.40 133.01 1i18 s VAL 42 Ca 0.03 0.02 -0.19 0.00 0.00 0.00 0.00 61.98 61.84 1i18 s VAL 42 Cb -0.18 -3.22 -0.02 0.00 0.00 0.00 0.00 36.38 32.95 1i18 s VAL 42 CO 0.06 0.47 0.55 0.00 0.00 0.00 0.00 175.10 176.19 1i18 s ALA 43 N 0.23 3.60 -0.48 5.51 0.00 -0.58 -1.45 121.76 128.58 1i18 s ALA 43 Ca 0.05 -0.54 -0.22 0.00 0.00 0.00 0.00 51.96 51.25 1i18 s ALA 43 Cb -0.12 -2.94 0.04 0.00 0.00 0.00 0.00 23.12 20.10 1i18 s ALA 43 CO -0.00 -0.76 0.74 -1.01 0.00 0.00 0.00 175.76 174.73 1i18 s HIS 44 N 2.37 2.98 -0.45 0.00 3.76 -0.34 -1.99 115.29 121.62 1i18 s HIS 44 Ca 0.23 -0.11 0.00 0.00 -0.15 0.00 0.00 55.06 55.03 1i18 s HIS 44 Cb -0.16 -3.64 0.00 0.00 1.11 0.00 0.00 32.58 29.89 1i18 s HIS 44 CO 0.09 -1.05 0.00 -1.71 -0.85 0.00 0.00 174.74 171.22 1i18 n ASN 45 N 6.63 -3.80 0.00 1.40 2.85 0.92 -1.63 115.26 121.64 1i18 n ASN 45 Ca -0.01 0.10 0.00 0.00 -0.11 0.00 0.00 54.58 54.56 1i18 n ASN 45 Cb 0.47 -2.72 0.00 0.00 1.24 0.00 0.00 39.78 38.77 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 1.02 3.49 8.20 0.00 -1.24 -4.98 105.19 112.05 1i18 n GLY 46 Ca -0.04 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.55 1i18 n GLY 46 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i18 s LEU 49 N 2.30 2.49 0.31 0.00 2.34 -0.53 -4.94 118.68 120.65 1i18 s LEU 49 Ca 0.53 -1.00 0.03 0.00 0.06 0.00 0.00 54.13 53.75 1i18 s LEU 49 Cb -0.22 0.20 -0.03 0.00 -0.56 0.00 0.00 46.19 45.58 1i18 s LEU 49 CO 0.19 -0.60 0.48 -0.89 -1.06 0.00 0.00 176.35 174.47 1i18 s THR 50 N -3.92 4.98 -0.32 5.48 2.01 -1.26 -0.62 115.64 122.00 1i18 s THR 50 Ca 0.07 -0.72 -0.25 0.00 0.31 0.00 0.00 61.69 61.09 1i18 s THR 50 Cb 0.08 -3.79 0.01 0.00 0.01 0.00 0.00 72.50 68.81 1i18 s THR 50 CO -0.10 -0.41 0.88 -0.69 -0.69 0.00 0.00 174.62 173.60 1i18 s VAL 51 N -2.19 4.69 0.14 3.82 1.01 -0.29 -2.55 120.40 125.03 1i18 s VAL 51 Ca 0.39 1.30 -0.11 0.00 0.00 0.00 0.00 61.98 63.56 1i18 s VAL 51 Cb -0.09 -4.24 -0.05 0.00 0.00 0.00 0.00 36.38 31.99 1i18 s VAL 51 CO 0.33 -0.36 1.46 0.71 0.00 0.00 0.00 175.10 177.24 1i18 h THR 52 N 5.67 1.27 -2.36 3.92 1.35 -0.84 -1.15 112.91 120.78 1i18 h THR 52 Ca -0.23 -1.59 0.06 0.00 -0.55 0.00 0.00 66.41 64.10 1i18 h THR 52 Cb 1.08 1.41 -0.16 0.00 -1.73 0.00 0.00 68.15 68.76 1i18 h THR 52 CO 0.94 0.53 0.40 -0.70 -0.25 0.00 0.00 175.52 176.43 1i18 s GLU 53 N -4.36 0.93 -0.15 4.72 2.56 -1.00 -4.82 118.70 116.59 1i18 s GLU 53 Ca -0.11 -0.24 -0.03 0.00 0.00 0.00 0.00 54.97 54.59 1i18 s GLU 53 Cb 0.11 0.43 -0.02 0.00 2.00 0.00 0.00 34.13 36.65 1i18 s GLU 53 CO 0.88 -0.39 -0.06 0.42 -0.56 0.00 0.00 175.26 175.55 1i18 s ILE 54 N -2.87 3.66 -1.00 -3.70 1.01 -1.26 0.79 121.20 117.84 1i18 s ILE 54 Ca 0.02 -0.44 -0.01 0.00 0.00 0.00 0.00 60.65 60.21 1i18 s ILE 54 Cb -0.01 -2.59 0.31 0.00 0.01 0.00 0.00 42.46 40.19 1i18 s ILE 54 CO -0.07 0.50 1.60 0.59 0.00 0.00 0.00 174.94 177.56 1i18 n ASN 55 N 3.53 6.67 0.00 3.58 3.02 0.15 -4.94 115.26 127.27 1i18 n ASN 55 Ca -0.18 -3.58 0.00 0.00 -0.03 0.00 0.00 54.58 50.79 1i18 n ASN 55 Cb 0.53 -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 0.46 2.10 0.19 7.41 0.00 -1.26 -1.81 105.19 112.28 1i18 n GLY 56 Ca 0.38 -0.19 0.08 0.00 0.00 0.00 0.00 46.02 46.29 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 -1.92 -3.46 115.58 106.41 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 0.23 0.36 -1.00 0.07 0.00 0.00 177.43 177.09 1i18 s HIS 58 N -3.16 3.06 -0.04 4.14 3.76 -0.75 -1.46 115.29 120.83 1i18 s HIS 58 Ca 0.05 1.44 -0.02 0.00 -0.15 0.00 0.00 55.06 56.37 1i18 s HIS 58 Cb 0.07 -2.90 0.03 0.00 1.11 0.00 0.00 32.58 30.89 1i18 s HIS 58 CO 0.69 -1.29 0.06 0.08 -0.85 0.00 0.00 174.74 173.43 1i18 s VAL 59 N -3.02 -0.11 0.14 -0.90 1.01 0.23 0.33 120.40 118.08 1i18 s VAL 59 Ca 0.58 0.43 -0.26 0.00 0.00 0.00 0.00 61.98 62.73 1i18 s VAL 59 Cb -0.14 -0.15 -0.07 0.00 0.00 0.00 0.00 36.38 36.01 1i18 s VAL 59 CO 0.55 0.18 0.82 -0.55 0.00 0.00 0.00 175.10 176.10 1i18 s SER 60 N 2.17 7.40 0.28 3.32 0.15 0.24 -1.57 113.70 125.69 1i18 s SER 60 Ca 0.05 1.66 0.12 0.00 0.70 0.00 0.00 55.95 58.48 1i18 s SER 60 Cb -0.12 -2.52 -0.05 0.00 -1.71 0.00 0.00 66.02 61.62 1i18 s SER 60 CO -0.03 0.12 -0.19 -0.36 1.20 0.00 0.00 173.24 173.98 1i18 s PHE 61 N -0.75 2.28 0.11 3.44 0.08 0.46 -0.17 117.98 123.44 1i18 s PHE 61 Ca 0.39 -0.36 -0.06 0.00 0.12 0.00 0.00 56.93 57.02 1i18 s PHE 61 Cb -0.23 -1.03 -0.06 0.00 -0.57 0.00 0.00 43.02 41.14 1i18 s PHE 61 CO 0.27 0.70 0.37 0.16 -0.10 0.00 0.00 175.22 176.61 1i18 s ASP 62 N -3.51 6.52 -0.26 1.36 -4.77 -1.06 -0.87 116.67 114.08 1i18 s ASP 62 Ca 0.30 0.63 -0.10 0.00 -3.30 0.00 0.00 52.55 50.08 1i18 s ASP 62 Cb -0.04 -2.11 0.11 0.00 -1.09 0.00 0.00 42.92 39.79 1i18 s ASP 62 CO 0.15 0.10 0.57 -0.76 0.70 0.00 0.00 175.17 175.94 1i18 s LEU 63 N -2.37 -0.91 0.24 2.11 1.43 0.14 -4.66 118.68 114.65 1i18 s LEU 63 Ca 0.37 1.36 -0.26 0.00 -1.03 0.00 0.00 54.13 54.58 1i18 s LEU 63 Cb -0.13 1.99 -0.09 0.00 0.03 0.00 0.00 46.19 47.99 1i18 s LEU 63 CO 0.22 -0.22 0.86 -0.32 0.23 0.00 0.00 176.35 177.11 1i18 s MET 64 N 2.56 4.60 0.12 1.70 -2.45 -1.26 -0.20 119.30 124.37 1i18 s MET 64 Ca -0.06 1.24 -0.20 0.00 -1.25 0.00 0.00 55.69 55.43 1i18 s MET 64 Cb -0.11 -3.08 -0.08 0.00 1.25 0.00 0.00 34.83 32.81 1i18 s MET 64 CO -0.17 0.45 1.77 -0.22 1.05 0.00 0.00 175.02 177.91 1i18 h LYS 65 N 3.83 0.23 -0.49 4.11 3.64 -1.91 0.88 116.57 126.86 1i18 h LYS 65 Ca -0.47 -0.01 -0.13 0.00 -1.27 0.00 0.00 60.65 58.77 1i18 h LYS 65 Cb 1.20 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 32.95 1i18 h LYS 65 CO 0.66 0.15 -0.20 1.49 -2.27 0.00 0.00 179.45 179.28 1i18 h GLU 66 N 0.24 1.01 -0.91 1.90 4.57 -1.99 -1.29 114.58 118.10 1i18 h GLU 66 Ca 0.06 -0.42 0.01 0.00 -1.18 0.00 0.00 59.36 57.83 1i18 h GLU 66 Cb -0.03 -0.04 -0.05 0.00 -0.16 0.00 0.00 28.75 28.48 1i18 h GLU 66 CO -0.01 1.11 0.60 1.15 -1.18 0.00 0.00 179.01 180.67 1i18 h THR 67 N 0.87 1.23 -0.47 0.32 2.02 -1.88 0.93 112.91 115.94 1i18 h THR 67 Ca 0.11 -0.43 0.00 0.00 0.77 0.00 0.00 66.41 66.87 1i18 h THR 67 Cb 0.78 -0.11 -0.02 0.00 -1.74 0.00 0.00 68.15 67.06 1i18 h THR 67 CO 0.07 0.23 0.31 0.25 0.37 0.00 0.00 175.52 176.74 1i18 h LEU 68 N 1.23 0.54 -0.57 2.58 5.85 0.16 0.20 115.31 125.30 1i18 h LEU 68 Ca 0.33 -0.01 -0.11 0.00 0.84 0.00 0.00 57.88 58.93 1i18 h LEU 68 Cb -0.14 -0.13 -0.02 0.00 0.37 0.00 0.00 40.66 40.74 1i18 h LEU 68 CO -0.07 0.39 -0.09 -0.09 -0.34 0.00 0.00 178.44 178.23 1i18 h ARG 69 N 0.63 1.05 -0.62 1.25 2.43 -0.61 -2.98 114.38 115.53 1i18 h ARG 69 Ca 0.17 -0.38 -0.09 0.00 -0.81 0.00 0.00 59.98 58.87 1i18 h ARG 69 Cb -0.07 -0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 29.38 1i18 h ARG 69 CO -0.04 1.08 0.02 0.97 -1.51 0.00 0.00 179.97 180.49 1i18 h ILE 70 N 0.94 1.27 -2.47 1.20 2.10 -0.20 -3.43 117.51 116.91 1i18 h ILE 70 Ca 0.15 -1.14 0.00 0.00 1.08 0.00 0.00 64.86 64.95 1i18 h ILE 70 Cb 0.66 0.77 0.00 0.00 -1.09 0.00 0.00 36.82 37.17 1i18 h ILE 70 CO 0.05 0.42 0.00 0.35 -1.08 0.00 0.00 178.15 177.88 1i18 n THR 71 N -4.19 0.00 -1.07 2.19 -2.24 0.64 -4.97 114.28 104.64 1i18 n THR 71 Ca 0.03 0.00 0.01 0.00 -2.27 0.00 0.00 64.05 61.82 1i18 n THR 71 Cb 0.34 -1.75 0.29 0.00 -2.10 0.00 0.00 70.33 67.10 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 -2.93 4.29 -0.12 3.42 5.15 -1.26 -4.50 115.26 119.31 1i18 n ASN 72 Ca 0.00 -3.19 -0.13 0.00 -0.60 0.00 0.00 54.58 50.65 1i18 n ASN 72 Cb 0.00 -0.65 -0.02 0.00 -0.53 0.00 0.00 39.78 38.57 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 2.29 1.01 -1.60 1.20 3.38 -1.87 -2.96 115.31 116.76 1i18 h LEU 73 Ca 0.13 -0.47 0.05 0.00 0.09 0.00 0.00 57.88 57.67 1i18 h LEU 73 Cb 1.88 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 42.34 1i18 h LEU 73 CO 0.48 1.28 0.53 1.23 0.09 0.00 0.00 178.44 182.04 1i18 h GLY 74 N 0.76 0.00 2.00 0.83 0.00 -1.75 -0.18 103.07 104.72 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 -3.97 0.19 2.03 -1.83 -3.45 116.42 109.40 1i18 h ASP 75 Ca 0.07 0.00 -0.54 0.00 -0.73 0.00 0.00 57.03 55.83 1i18 h ASP 75 Cb 1.13 0.00 0.12 0.00 -0.83 0.00 0.00 39.33 39.74 1i18 h ASP 75 CO -0.00 0.00 0.76 -0.76 -1.03 0.00 0.00 179.24 178.21 1i18 s LEU 76 N -5.37 4.23 -0.00 0.15 1.43 -0.08 -5.02 118.68 114.03 1i18 s LEU 76 Ca 0.02 3.03 -0.00 0.00 -1.03 0.00 0.00 54.13 56.15 1i18 s LEU 76 Cb 0.09 -3.77 0.00 0.00 0.03 0.00 0.00 46.19 42.55 1i18 s LEU 76 CO 0.46 -1.01 0.00 -0.54 0.23 0.00 0.00 176.35 175.48 1i18 s LYS 77 N -2.25 -0.00 0.71 1.70 1.02 -1.26 -5.12 119.74 114.54 1i18 s LYS 77 Ca 0.56 0.02 -0.16 0.00 0.02 0.00 0.00 55.97 56.41 1i18 s LYS 77 Cb -0.46 -0.02 0.03 0.00 -0.52 0.00 0.00 37.83 36.85 1i18 s LYS 77 CO 0.62 -0.02 1.24 0.08 -0.92 0.00 0.00 175.35 176.35 1i18 s VAL 78 N 0.10 2.13 0.00 3.17 1.01 -1.26 -2.00 120.40 123.56 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 -2.77 0.00 0.00 0.00 0.00 0.00 36.38 33.59 1i18 s VAL 78 CO -0.00 -0.03 0.00 0.61 0.00 0.00 0.00 175.10 175.68 1i18 n GLY 79 N 0.63 2.57 3.99 4.51 0.00 -0.37 -4.98 105.19 111.55 1i18 n GLY 79 Ca 0.14 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 -1.79 5.53 0.36 1.61 -1.08 -0.85 -4.88 116.67 115.58 1i18 s ASP 80 Ca 0.00 -0.25 0.08 0.00 -0.52 0.00 0.00 52.55 51.87 1i18 s ASP 80 Cb 0.00 -0.77 -0.06 0.00 -1.46 0.00 0.00 42.92 40.63 1i18 s ASP 80 CO 0.00 -0.89 0.01 0.26 0.52 0.00 0.00 175.17 175.07 1i18 s TRP 81 N -2.50 2.52 0.16 -5.34 0.52 -1.26 -0.25 118.94 112.79 1i18 s TRP 81 Ca 0.55 -0.51 0.06 0.00 0.02 0.00 0.00 56.10 56.22 1i18 s TRP 81 Cb -0.10 -1.59 -0.04 0.00 -1.15 0.00 0.00 33.47 30.59 1i18 s TRP 81 CO 0.35 0.45 -0.14 0.54 0.02 0.00 0.00 176.95 178.18 1i18 s VAL 82 N -2.58 1.45 -0.59 4.03 0.11 0.34 -4.87 120.40 118.29 1i18 s VAL 82 Ca 0.35 -1.96 -0.26 0.00 -2.93 0.00 0.00 61.98 57.19 1i18 s VAL 82 Cb 0.03 -1.78 0.04 0.00 -1.53 0.00 0.00 36.38 33.14 1i18 s VAL 82 CO 0.19 -0.54 1.07 0.20 -3.33 0.00 0.00 175.10 172.70 1i18 s ASN 83 N -2.89 6.34 -0.09 3.54 -0.87 -1.26 0.39 114.94 120.10 1i18 s ASN 83 Ca 0.15 -0.26 -0.02 0.00 -1.57 0.00 0.00 52.86 51.17 1i18 s ASN 83 Cb -0.02 -2.49 -0.03 0.00 -0.02 0.00 0.00 41.25 38.69 1i18 s ASN 83 CO 0.04 -1.41 -0.01 0.68 -2.57 0.00 0.00 177.10 173.83 1i18 s VAL 84 N 4.52 4.20 -0.00 1.60 -7.23 0.19 0.31 120.40 123.99 1i18 s VAL 84 Ca 0.35 -0.29 0.00 0.00 -1.81 0.00 0.00 61.98 60.23 1i18 s VAL 84 Cb -0.11 -2.76 0.00 0.00 0.56 0.00 0.00 36.38 34.07 1i18 s VAL 84 CO 0.20 0.60 -0.00 -0.70 -0.31 0.00 0.00 175.10 174.89 1i18 s GLU 85 N -0.78 0.04 0.24 4.82 2.12 -0.84 -2.19 118.70 122.11 1i18 s GLU 85 Ca 0.12 0.01 -0.30 0.00 0.36 0.00 0.00 54.97 55.16 1i18 s GLU 85 Cb -0.11 -0.08 -0.09 0.00 0.26 0.00 0.00 34.13 34.11 1i18 s GLU 85 CO 0.02 -0.01 1.16 -0.98 -0.54 0.00 0.00 175.26 174.91 1i18 s ARG 86 N 0.15 4.55 0.03 4.30 1.70 -1.26 -1.53 118.95 126.89 1i18 s ARG 86 Ca -0.01 1.87 0.06 0.00 -0.47 0.00 0.00 55.73 57.17 1i18 s ARG 86 Cb -0.02 -3.20 -0.02 0.00 -0.57 0.00 0.00 34.95 31.13 1i18 s ARG 86 CO -0.00 0.04 -0.16 0.00 -1.08 0.00 0.00 175.30 174.10 1i18 s ALA 87 N -0.65 1.36 0.05 7.88 0.00 0.29 -4.88 121.76 125.82 1i18 s ALA 87 Ca 0.49 -0.85 0.04 0.00 0.00 0.00 0.00 51.96 51.63 1i18 s ALA 87 Cb -0.33 -0.26 -0.03 0.00 0.00 0.00 0.00 23.12 22.51 1i18 s ALA 87 CO 0.40 0.29 -0.12 0.00 0.00 0.00 0.00 175.76 176.33 1i18 s ALA 88 N -0.72 0.97 0.24 0.00 0.00 -1.26 -2.91 121.76 118.07 1i18 s ALA 88 Ca 0.04 -0.86 -0.06 0.00 0.00 0.00 0.00 51.96 51.08 1i18 s ALA 88 Cb -0.08 -0.07 0.24 0.00 0.00 0.00 0.00 23.12 23.21 1i18 s ALA 88 CO 0.01 0.12 1.90 0.87 0.00 0.00 0.00 175.76 178.67 1i18 h LYS 89 N 4.55 1.31 -3.84 0.00 1.57 -1.97 -3.45 116.57 114.75 1i18 h LYS 89 Ca -0.38 -0.10 -0.10 0.00 -1.87 0.00 0.00 60.65 58.20 1i18 h LYS 89 Cb 1.19 -0.28 -0.15 0.00 0.08 0.00 0.00 32.23 33.07 1i18 h LYS 89 CO 0.41 0.90 -0.42 -0.59 -0.57 0.00 0.00 179.45 179.17 1i18 s PHE 90 N -6.02 0.19 0.02 -1.35 -0.12 -1.26 -5.17 117.98 104.27 1i18 s PHE 90 Ca -0.13 -0.61 0.03 0.00 -0.05 0.00 0.00 56.93 56.17 1i18 s PHE 90 Cb 0.18 -0.11 -0.01 0.00 -0.63 0.00 0.00 43.02 42.45 1i18 s PHE 90 CO 0.82 -0.50 -0.10 -1.12 -0.05 0.00 0.00 175.22 174.28 1i18 s SER 91 N -2.73 1.12 0.18 1.98 0.01 -1.26 -5.04 113.70 107.95 1i18 s SER 91 Ca 0.03 -0.32 -0.08 0.00 1.31 0.00 0.00 55.95 56.89 1i18 s SER 91 Cb 0.04 -0.07 0.06 0.00 0.21 0.00 0.00 66.02 66.26 1i18 s SER 91 CO -0.10 0.01 1.55 0.44 0.41 0.00 0.00 173.24 175.55 1i18 h ASP 92 N 5.34 0.90 -6.21 2.44 3.32 -2.03 -3.47 116.42 116.71 1i18 h ASP 92 Ca -0.33 -0.37 -0.43 0.00 0.02 0.00 0.00 57.03 55.91 1i18 h ASP 92 Cb 1.19 -0.25 0.06 0.00 0.22 0.00 0.00 39.33 40.55 1i18 h ASP 92 CO 0.46 1.14 -0.91 -0.62 -1.72 0.00 0.00 179.24 177.59 1i18 n GLU 93 N -4.08 -2.21 -0.22 3.56 1.02 -1.26 -4.86 120.64 112.59 1i18 n GLU 93 Ca -0.01 0.49 -0.06 0.00 -0.02 0.00 0.00 57.16 57.56 1i18 n GLU 93 Cb 0.49 -4.44 0.04 0.00 -0.02 0.00 0.00 31.44 27.51 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 -1.84 1.16 -0.15 -3.67 1.08 -2.07 -3.40 117.51 108.63 1i18 h ILE 94 Ca -0.65 -0.30 -0.15 0.00 -0.39 0.00 0.00 64.86 63.37 1i18 h ILE 94 Cb 1.36 0.24 -0.05 0.00 -3.07 0.00 0.00 36.82 35.30 1i18 h ILE 94 CO 0.52 0.16 0.94 0.61 -0.69 0.00 0.00 178.15 179.69 1i18 n GLY 95 N -1.26 -0.31 3.86 5.37 0.00 -1.26 -4.69 105.19 106.90 1i18 n GLY 95 Ca 0.05 0.13 -0.01 0.00 0.00 0.00 0.00 46.02 46.19 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 6.00 0.48 0.00 -0.02 0.00 -1.26 -5.26 105.19 105.13 1i18 n GLY 96 Ca 0.51 -1.12 0.00 0.00 0.00 0.00 0.00 46.02 45.42 1i18 n GLY 96 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74