#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 -0.29 0.00 2.03 -0.12 -1.26 -5.07 117.98 113.27 1i18 s PHE 2 Ca 0.00 0.32 0.00 0.00 -0.05 0.00 0.00 56.93 57.20 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 -0.38 0.00 0.25 -0.05 0.00 0.00 175.22 175.04 1i18 n THR 3 N 0.15 0.00 -1.45 -4.49 -2.24 -1.26 -4.98 114.28 100.02 1i18 n THR 3 Ca -0.07 0.00 -0.12 0.00 -2.27 0.00 0.00 64.05 61.60 1i18 n THR 3 Cb 0.60 -0.03 -0.04 0.00 -2.10 0.00 0.00 70.33 68.76 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 -0.63 0.93 3.72 3.38 0.00 -1.26 -4.86 105.19 106.47 1i18 n GLY 4 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 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 -2.04 4.87 0.14 -0.61 1.01 -1.26 -4.68 121.20 118.63 1i18 s ILE 5 Ca 0.00 1.89 -0.22 0.00 0.00 0.00 0.00 60.65 62.32 1i18 s ILE 5 Cb 0.00 -4.24 -0.08 0.00 0.01 0.00 0.00 42.46 38.15 1i18 s ILE 5 CO 0.00 0.21 0.69 -0.69 0.00 0.00 0.00 174.94 175.15 1i18 s VAL 6 N 0.80 4.54 0.21 2.92 1.01 -1.26 -4.97 120.40 123.64 1i18 s VAL 6 Ca 0.47 1.45 -0.03 0.00 0.00 0.00 0.00 61.98 63.88 1i18 s VAL 6 Cb -0.20 -4.00 -0.02 0.00 0.00 0.00 0.00 36.38 32.15 1i18 s VAL 6 CO 0.26 0.48 1.56 1.56 0.00 0.00 0.00 175.10 178.95 1i18 h GLN 7 N 4.24 0.59 -3.37 2.72 1.08 -1.95 -3.48 115.11 114.94 1i18 h GLN 7 Ca -0.48 -0.32 -0.01 0.00 -1.45 0.00 0.00 58.65 56.39 1i18 h GLN 7 Cb 1.21 0.02 -0.08 0.00 -0.05 0.00 0.00 27.48 28.57 1i18 h GLN 7 CO 0.65 0.92 0.03 0.20 -0.95 0.00 0.00 178.83 179.68 1i18 s GLY 8 N -4.06 0.22 0.45 3.46 0.00 -1.09 -5.05 107.32 101.25 1i18 s GLY 8 Ca -0.08 -0.58 0.07 0.00 0.00 0.00 0.00 44.72 44.14 1i18 s GLY 8 CO 0.83 -0.38 0.35 -0.51 0.00 0.00 0.00 173.10 173.39 1i18 s THR 9 N -3.96 2.32 0.02 0.90 -4.23 -1.26 0.56 115.64 109.98 1i18 s THR 9 Ca 0.16 -1.45 0.00 0.00 -1.18 0.00 0.00 61.69 59.23 1i18 s THR 9 Cb -0.03 -2.76 -0.02 0.00 1.34 0.00 0.00 72.50 71.04 1i18 s THR 9 CO 0.06 0.00 -0.03 0.00 -0.54 0.00 0.00 174.62 174.11 1i18 s ALA 10 N -2.58 0.16 -0.28 3.99 0.00 0.19 -4.18 121.76 119.07 1i18 s ALA 10 Ca 0.43 -0.53 -0.08 0.00 0.00 0.00 0.00 51.96 51.79 1i18 s ALA 10 Cb -0.01 0.11 -0.01 0.00 0.00 0.00 0.00 23.12 23.21 1i18 s ALA 10 CO 0.25 -0.12 0.10 0.21 0.00 0.00 0.00 175.76 176.20 1i18 s LYS 11 N -1.26 3.37 0.17 0.00 2.20 -0.72 0.95 119.74 124.44 1i18 s LYS 11 Ca -0.13 -0.68 -0.32 0.00 -0.36 0.00 0.00 55.97 54.49 1i18 s LYS 11 Cb -0.09 -3.41 -0.11 0.00 -1.51 0.00 0.00 37.83 32.71 1i18 s LYS 11 CO -0.01 -0.34 1.78 -0.11 -0.36 0.00 0.00 175.35 176.32 1i18 n LEU 12 N 4.92 4.03 0.00 5.43 7.94 0.73 0.11 117.00 140.17 1i18 n LEU 12 Ca -0.15 1.02 0.00 0.00 -1.11 0.00 0.00 56.01 55.77 1i18 n LEU 12 Cb 0.50 -1.56 0.00 0.00 0.53 0.00 0.00 43.42 42.88 1i18 n LEU 12 CO 0.32 0.18 -0.33 0.55 -1.11 0.00 0.00 177.39 177.00 1i18 n VAL 13 N 4.34 0.00 -3.79 1.96 3.14 -0.81 -1.12 118.33 122.04 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 -0.64 -0.11 0.00 -1.06 0.00 0.00 33.84 32.40 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 -2.44 -0.22 -0.12 6.55 0.15 -1.13 -4.83 113.70 111.65 1i18 s SER 14 Ca 0.00 0.37 -0.02 0.00 0.70 0.00 0.00 55.95 57.00 1i18 s SER 14 Cb 0.00 0.46 -0.03 0.00 -1.71 0.00 0.00 66.02 64.74 1i18 s SER 14 CO 0.00 -0.17 -0.05 -0.63 1.20 0.00 0.00 173.24 173.59 1i18 s ILE 15 N -0.25 3.84 -0.29 6.45 1.01 -1.26 -0.78 121.20 129.93 1i18 s ILE 15 Ca -0.04 -0.39 -0.06 0.00 0.00 0.00 0.00 60.65 60.16 1i18 s ILE 15 Cb -0.03 -2.64 0.02 0.00 0.01 0.00 0.00 42.46 39.81 1i18 s ILE 15 CO 0.01 0.54 0.05 -1.81 0.00 0.00 0.00 174.94 173.73 1i18 s ASP 16 N -0.10 4.99 -0.37 3.58 1.01 0.22 -4.97 116.67 121.03 1i18 s ASP 16 Ca 0.02 -0.80 -0.14 0.00 0.71 0.00 0.00 52.55 52.35 1i18 s ASP 16 Cb -0.13 -1.84 0.00 0.00 1.01 0.00 0.00 42.92 41.97 1i18 s ASP 16 CO 0.03 -0.19 0.27 -0.70 0.21 0.00 0.00 175.17 174.78 1i18 s GLU 17 N 1.45 3.22 -0.14 8.23 2.12 -1.26 0.12 118.70 132.45 1i18 s GLU 17 Ca 0.01 -0.84 -0.04 0.00 0.36 0.00 0.00 54.97 54.47 1i18 s GLU 17 Cb -0.17 -3.88 -0.03 0.00 0.26 0.00 0.00 34.13 30.30 1i18 s GLU 17 CO 0.01 -0.60 -0.01 0.15 -0.54 0.00 0.00 175.26 174.28 1i18 s LYS 18 N 1.69 3.50 0.60 4.30 1.02 -0.18 -4.96 119.74 125.72 1i18 s LYS 18 Ca 0.05 -0.45 0.29 0.00 0.02 0.00 0.00 55.97 55.88 1i18 s LYS 18 Cb -0.18 -2.93 1.47 0.00 -0.52 0.00 0.00 37.83 35.67 1i18 s LYS 18 CO 0.10 0.40 1.87 -1.00 -0.92 0.00 0.00 175.35 175.80 1i18 h PRO 19 N 6.20 0.00 0.10 -1.68 0.13 -2.02 0.26 132.00 134.99 1i18 h PRO 19 Ca -0.39 0.00 -0.31 0.00 -0.87 0.00 0.00 66.00 64.43 1i18 h PRO 19 Cb 1.19 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.30 1i18 h PRO 19 CO 0.62 0.00 -1.64 -0.91 -0.23 0.00 0.00 178.00 175.83 1i18 h ASN 20 N 0.00 0.34 -5.00 1.44 2.35 -2.03 -3.48 115.58 109.20 1i18 h ASN 20 Ca 0.19 -0.54 -0.07 0.00 -0.55 0.00 0.00 56.30 55.33 1i18 h ASN 20 Cb 1.17 -0.11 -0.19 0.00 0.05 0.00 0.00 38.32 39.24 1i18 h ASN 20 CO -0.00 1.46 0.06 -0.36 -1.65 0.00 0.00 177.43 176.95 1i18 s PHE 21 N -2.60 -0.53 0.21 1.19 0.08 0.92 -4.90 117.98 112.35 1i18 s PHE 21 Ca -0.11 0.88 -0.19 0.00 0.12 0.00 0.00 56.93 57.63 1i18 s PHE 21 Cb 0.07 0.33 -0.08 0.00 -0.57 0.00 0.00 43.02 42.77 1i18 s PHE 21 CO 0.83 -0.56 0.70 0.50 -0.10 0.00 0.00 175.22 176.60 1i18 s ARG 22 N -1.29 4.23 -0.01 0.44 3.52 -0.30 -1.01 118.95 124.54 1i18 s ARG 22 Ca -0.11 0.84 0.04 0.00 -0.13 0.00 0.00 55.73 56.36 1i18 s ARG 22 Cb -0.01 -2.91 -0.01 0.00 -1.56 0.00 0.00 34.95 30.46 1i18 s ARG 22 CO 0.08 0.42 -0.12 0.99 -0.81 0.00 0.00 175.30 175.85 1i18 s THR 23 N -1.49 0.96 0.00 4.11 2.01 0.33 -0.10 115.64 121.47 1i18 s THR 23 Ca 0.42 -0.52 0.04 0.00 0.31 0.00 0.00 61.69 61.93 1i18 s THR 23 Cb -0.17 -0.80 -0.01 0.00 0.01 0.00 0.00 72.50 71.53 1i18 s THR 23 CO 0.21 0.27 -0.12 -1.00 -0.69 0.00 0.00 174.62 173.29 1i18 s HIS 24 N -0.29 1.07 -0.06 4.92 3.76 -0.21 0.72 115.29 125.20 1i18 s HIS 24 Ca 0.05 -0.23 0.06 0.00 -0.15 0.00 0.00 55.06 54.78 1i18 s HIS 24 Cb -0.05 -0.68 -0.01 0.00 1.11 0.00 0.00 32.58 32.96 1i18 s HIS 24 CO -0.00 -0.01 -0.24 0.08 -0.85 0.00 0.00 174.74 173.72 1i18 s VAL 25 N -0.40 1.95 0.44 -0.90 1.01 0.04 0.13 120.40 122.67 1i18 s VAL 25 Ca 0.04 -1.01 0.06 0.00 0.00 0.00 0.00 61.98 61.07 1i18 s VAL 25 Cb -0.05 -1.66 -0.05 0.00 0.00 0.00 0.00 36.38 34.62 1i18 s VAL 25 CO -0.00 0.54 0.09 0.68 0.00 0.00 0.00 175.10 176.41 1i18 s VAL 26 N -0.11 1.93 -0.28 2.92 -7.23 -0.59 -1.92 120.40 115.11 1i18 s VAL 26 Ca -0.04 -1.87 -0.08 0.00 -1.81 0.00 0.00 61.98 58.17 1i18 s VAL 26 Cb -0.14 -2.80 -0.01 0.00 0.56 0.00 0.00 36.38 33.99 1i18 s VAL 26 CO 0.04 0.00 0.10 -0.70 -0.31 0.00 0.00 175.10 174.23 1i18 s GLU 27 N -3.83 3.36 -0.09 4.82 2.12 0.31 -0.70 118.70 124.68 1i18 s GLU 27 Ca 0.32 -0.68 -0.19 0.00 0.36 0.00 0.00 54.97 54.77 1i18 s GLU 27 Cb 0.06 -3.42 -0.04 0.00 0.26 0.00 0.00 34.13 30.99 1i18 s GLU 27 CO 0.17 -0.35 0.52 -1.17 -0.54 0.00 0.00 175.26 173.90 1i18 s LEU 28 N 1.58 4.31 1.22 2.70 2.96 -0.66 -1.76 118.68 129.02 1i18 s LEU 28 Ca 0.05 0.92 -0.19 0.00 -0.22 0.00 0.00 54.13 54.68 1i18 s LEU 28 Cb -0.16 -2.78 0.29 0.00 0.50 0.00 0.00 46.19 44.04 1i18 s LEU 28 CO 0.04 0.01 1.07 -2.16 -1.32 0.00 0.00 176.35 173.99 1i18 s PRO 29 N 0.50 -1.37 0.25 0.98 0.04 -1.26 -4.50 135.00 129.64 1i18 s PRO 29 Ca 0.28 0.05 -0.06 0.00 0.04 0.00 0.00 61.00 61.31 1i18 s PRO 29 Cb -0.16 -1.57 0.25 0.00 0.04 0.00 0.00 34.50 33.06 1i18 s PRO 29 CO 0.12 -3.83 1.91 -0.44 0.04 0.00 0.00 177.00 174.80 1i18 h ASP 30 N -2.67 1.14 -0.02 6.66 3.32 -1.97 0.25 116.42 123.13 1i18 h ASP 30 Ca -0.46 -0.05 0.00 0.00 0.02 0.00 0.00 57.03 56.53 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 0.36 0.86 0.00 0.00 -1.72 0.00 0.00 179.24 178.74 1i18 n HIS 31 N -4.36 0.00 0.18 4.55 1.44 -1.26 -3.33 115.22 112.43 1i18 n HIS 31 Ca 0.11 -0.00 0.05 0.00 -2.01 0.00 0.00 57.72 55.87 1i18 n HIS 31 Cb 0.04 0.00 -0.07 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 0.16 1.63 0.21 -1.40 2.81 -1.00 -4.32 117.12 115.22 1i18 n MET 32 Ca 0.19 -0.06 0.08 0.00 -1.81 0.00 0.00 57.70 56.11 1i18 n MET 32 Cb 0.35 -1.14 0.43 0.00 -0.71 0.00 0.00 33.22 32.16 1i18 n MET 32 CO 0.00 0.00 0.00 -0.07 1.51 0.00 0.00 175.97 177.41 1i18 h LEU 33 N 0.00 0.00-10.34 4.03 3.38 -0.52 -3.42 115.31 108.44 1i18 h LEU 33 Ca 0.00 0.00 -0.50 0.00 0.09 0.00 0.00 57.88 57.47 1i18 h LEU 33 Cb 0.38 0.00 0.13 0.00 0.09 0.00 0.00 40.66 41.26 1i18 h LEU 33 CO 0.00 0.27 0.31 1.51 0.09 0.00 0.00 178.44 180.62 1i18 s ASP 34 N -6.29 4.29 0.00 -0.43 -4.77 -1.22 -3.64 116.67 104.61 1i18 s ASP 34 Ca 0.00 1.62 0.00 0.00 -3.30 0.00 0.00 52.55 50.87 1i18 s ASP 34 Cb 0.11 -2.34 0.00 0.00 -1.09 0.00 0.00 42.92 39.60 1i18 s ASP 34 CO 0.65 -2.14 0.00 0.61 0.70 0.00 0.00 175.17 174.99 1i18 n GLY 35 N -1.41 -0.34 3.93 2.12 0.00 -1.26 -4.86 105.19 103.37 1i18 n GLY 35 Ca 0.08 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.87 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 -3.78 4.22 0.17 0.99 2.96 -1.24 -5.12 118.68 116.89 1i18 s LEU 36 Ca 0.00 0.04 -0.23 0.00 -0.22 0.00 0.00 54.13 53.72 1i18 s LEU 36 Cb 0.00 -2.77 0.06 0.00 0.50 0.00 0.00 46.19 43.99 1i18 s LEU 36 CO 0.00 -0.03 0.61 -1.83 -1.32 0.00 0.00 176.35 173.79 1i18 s GLU 37 N -3.72 1.33 0.68 1.98 -1.05 -1.26 -5.11 118.70 111.55 1i18 s GLU 37 Ca 0.34 -0.53 -0.15 0.00 -0.15 0.00 0.00 54.97 54.48 1i18 s GLU 37 Cb -0.09 0.59 0.01 0.00 -0.44 0.00 0.00 34.13 34.20 1i18 s GLU 37 CO 0.28 -0.59 1.15 0.95 0.95 0.00 0.00 175.26 178.00 1i18 s THR 38 N -3.77 2.87 0.00 1.83 -4.23 -1.26 -2.33 115.64 108.75 1i18 s THR 38 Ca 0.02 0.42 0.00 0.00 -1.18 0.00 0.00 61.69 60.95 1i18 s THR 38 Cb -0.02 -2.96 0.00 0.00 1.34 0.00 0.00 72.50 70.87 1i18 s THR 38 CO -0.11 -0.23 0.00 0.61 -0.54 0.00 0.00 174.62 174.35 1i18 n GLY 39 N -0.12 2.41 3.77 3.99 0.00 -0.51 -4.91 105.19 109.81 1i18 n GLY 39 Ca 0.12 0.00 -0.34 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 -2.88 2.56 -0.50 4.61 0.00 -0.98 -4.57 121.76 120.00 1i18 s ALA 40 Ca 0.00 0.64 -0.17 0.00 0.00 0.00 0.00 51.96 52.43 1i18 s ALA 40 Cb 0.00 -3.33 0.07 0.00 0.00 0.00 0.00 23.12 19.86 1i18 s ALA 40 CO 0.00 -1.08 0.52 -1.54 0.00 0.00 0.00 175.76 173.66 1i18 s SER 41 N -2.30 6.18 0.05 0.00 1.04 -1.07 -1.43 113.70 116.19 1i18 s SER 41 Ca 0.69 -1.21 -0.21 0.00 0.48 0.00 0.00 55.95 55.70 1i18 s SER 41 Cb -0.22 -2.24 -0.06 0.00 0.10 0.00 0.00 66.02 63.61 1i18 s SER 41 CO 0.36 -0.79 0.63 -0.69 0.98 0.00 0.00 173.24 173.73 1i18 s VAL 42 N 2.10 4.75 -0.26 5.02 1.01 0.82 0.04 120.40 133.88 1i18 s VAL 42 Ca 0.09 1.34 -0.09 0.00 0.00 0.00 0.00 61.98 63.32 1i18 s VAL 42 Cb -0.23 -3.97 -0.04 0.00 0.00 0.00 0.00 36.38 32.14 1i18 s VAL 42 CO 0.08 0.48 0.13 0.00 0.00 0.00 0.00 175.10 175.79 1i18 s ALA 43 N -0.66 3.35 -0.64 5.51 0.00 -0.47 -0.40 121.76 128.45 1i18 s ALA 43 Ca 0.32 -1.10 -0.23 0.00 0.00 0.00 0.00 51.96 50.94 1i18 s ALA 43 Cb -0.20 -2.28 0.06 0.00 0.00 0.00 0.00 23.12 20.70 1i18 s ALA 43 CO 0.20 -0.51 0.97 -1.01 0.00 0.00 0.00 175.76 175.41 1i18 s HIS 44 N 1.67 2.67 0.00 0.00 3.76 -0.46 -1.49 115.29 121.45 1i18 s HIS 44 Ca 0.07 -0.44 0.00 0.00 -0.15 0.00 0.00 55.06 54.54 1i18 s HIS 44 Cb -0.16 -4.26 0.00 0.00 1.11 0.00 0.00 32.58 29.27 1i18 s HIS 44 CO 0.07 -1.62 0.00 -1.71 -0.85 0.00 0.00 174.74 170.64 1i18 n ASN 45 N 7.74 -4.94 0.00 1.40 2.85 0.87 -1.95 115.26 121.23 1i18 n ASN 45 Ca -0.03 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.44 1i18 n ASN 45 Cb 0.46 -3.17 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 0.62 0.77 3.50 8.20 0.00 -1.24 -4.94 105.19 112.11 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 2.05 2.08 0.05 0.00 2.34 0.47 -4.95 118.68 120.72 1i18 s LEU 49 Ca 0.52 -0.88 -0.01 0.00 0.06 0.00 0.00 54.13 53.82 1i18 s LEU 49 Cb -0.21 0.51 -0.04 0.00 -0.56 0.00 0.00 46.19 45.89 1i18 s LEU 49 CO 0.20 -0.65 0.22 -0.89 -1.06 0.00 0.00 176.35 174.17 1i18 s THR 50 N -3.90 5.37 -0.30 5.48 2.01 -1.26 -0.12 115.64 122.92 1i18 s THR 50 Ca 0.07 -0.29 -0.29 0.00 0.31 0.00 0.00 61.69 61.48 1i18 s THR 50 Cb 0.07 -3.61 -0.00 0.00 0.01 0.00 0.00 72.50 68.97 1i18 s THR 50 CO -0.10 0.17 1.34 -0.69 -0.69 0.00 0.00 174.62 174.65 1i18 s VAL 51 N -1.48 4.08 0.14 3.82 1.01 -0.51 -2.56 120.40 124.88 1i18 s VAL 51 Ca 0.34 1.21 -0.11 0.00 0.00 0.00 0.00 61.98 63.42 1i18 s VAL 51 Cb -0.13 -4.12 -0.06 0.00 0.00 0.00 0.00 36.38 32.08 1i18 s VAL 51 CO 0.26 -0.48 1.45 0.71 0.00 0.00 0.00 175.10 177.04 1i18 h THR 52 N 6.02 1.27 -2.25 3.92 1.35 -0.56 -1.35 112.91 121.30 1i18 h THR 52 Ca -0.27 -1.62 0.01 0.00 -0.55 0.00 0.00 66.41 63.98 1i18 h THR 52 Cb 1.10 1.46 -0.17 0.00 -1.73 0.00 0.00 68.15 68.81 1i18 h THR 52 CO 1.03 0.54 0.31 -0.70 -0.25 0.00 0.00 175.52 176.45 1i18 s GLU 53 N -4.31 1.00 -0.17 4.72 2.12 -0.98 -4.83 118.70 116.24 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 -0.37 0.03 0.42 -0.54 0.00 0.00 175.26 175.68 1i18 s ILE 54 N -2.22 4.48 -1.00 -3.70 1.01 -1.26 0.15 121.20 118.66 1i18 s ILE 54 Ca -0.03 -0.15 -0.01 0.00 0.00 0.00 0.00 60.65 60.46 1i18 s ILE 54 Cb -0.01 -3.00 0.32 0.00 0.01 0.00 0.00 42.46 39.78 1i18 s ILE 54 CO -0.01 0.47 1.69 0.59 0.00 0.00 0.00 174.94 177.69 1i18 n ASN 55 N 3.52 6.96 0.00 3.58 3.02 0.14 -4.93 115.26 127.54 1i18 n ASN 55 Ca -0.17 -3.64 0.00 0.00 -0.03 0.00 0.00 54.58 50.74 1i18 n ASN 55 Cb 0.52 -1.14 0.00 0.00 -0.61 0.00 0.00 39.78 38.55 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 0.18 2.07 0.23 7.41 0.00 -1.26 -1.79 105.19 112.04 1i18 n GLY 56 Ca 0.42 -0.26 0.13 0.00 0.00 0.00 0.00 46.02 46.30 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 -4.34 1.61 -1.07 -1.93 -3.45 115.58 106.40 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 0.37 -1.00 0.07 0.00 0.00 177.43 176.87 1i18 s HIS 58 N -3.28 3.14 -0.04 4.14 3.76 -0.74 -1.66 115.29 120.62 1i18 s HIS 58 Ca 0.06 1.41 -0.02 0.00 -0.15 0.00 0.00 55.06 56.36 1i18 s HIS 58 Cb 0.06 -2.87 0.03 0.00 1.11 0.00 0.00 32.58 30.90 1i18 s HIS 58 CO 0.65 -1.21 0.06 0.08 -0.85 0.00 0.00 174.74 173.47 1i18 s VAL 59 N -3.05 -0.11 -0.01 -0.90 1.01 0.12 0.28 120.40 117.74 1i18 s VAL 59 Ca 0.58 0.39 -0.22 0.00 0.00 0.00 0.00 61.98 62.73 1i18 s VAL 59 Cb -0.14 -0.14 -0.05 0.00 0.00 0.00 0.00 36.38 36.05 1i18 s VAL 59 CO 0.55 0.16 0.64 -0.55 0.00 0.00 0.00 175.10 175.90 1i18 s SER 60 N 1.96 7.01 0.14 3.32 0.15 0.12 -1.55 113.70 124.85 1i18 s SER 60 Ca 0.02 1.21 0.07 0.00 0.70 0.00 0.00 55.95 57.95 1i18 s SER 60 Cb -0.12 -2.39 -0.04 0.00 -1.71 0.00 0.00 66.02 61.76 1i18 s SER 60 CO -0.03 0.04 -0.17 0.72 1.20 0.00 0.00 173.24 175.00 1i18 s PHE 61 N 0.06 1.64 0.23 3.44 -0.71 0.34 0.19 117.98 123.17 1i18 s PHE 61 Ca 0.33 -0.49 -0.14 0.00 -1.04 0.00 0.00 56.93 55.59 1i18 s PHE 61 Cb -0.18 -0.85 -0.08 0.00 -1.21 0.00 0.00 43.02 40.70 1i18 s PHE 61 CO 0.18 0.23 0.62 0.16 -1.34 0.00 0.00 175.22 175.07 1i18 s ASP 62 N -2.45 6.78 -0.25 1.98 -4.77 -1.06 -1.05 116.67 115.86 1i18 s ASP 62 Ca 0.11 1.12 -0.04 0.00 -3.30 0.00 0.00 52.55 50.44 1i18 s ASP 62 Cb -0.06 -2.31 0.14 0.00 -1.09 0.00 0.00 42.92 39.60 1i18 s ASP 62 CO 0.05 -0.04 0.47 -0.76 0.70 0.00 0.00 175.17 175.59 1i18 s LEU 63 N -2.49 -0.87 0.32 2.11 1.43 0.86 -4.68 118.68 115.36 1i18 s LEU 63 Ca 0.46 0.72 -0.28 0.00 -1.03 0.00 0.00 54.13 54.00 1i18 s LEU 63 Cb -0.13 1.55 -0.10 0.00 0.03 0.00 0.00 46.19 47.55 1i18 s LEU 63 CO 0.20 -0.26 1.22 -0.32 0.23 0.00 0.00 176.35 177.41 1i18 s MET 64 N 2.67 4.41 0.10 1.70 -2.45 -1.26 -1.15 119.30 123.33 1i18 s MET 64 Ca 0.09 2.02 -0.22 0.00 -1.25 0.00 0.00 55.69 56.33 1i18 s MET 64 Cb -0.14 -3.05 -0.12 0.00 1.25 0.00 0.00 34.83 32.77 1i18 s MET 64 CO -0.17 -0.07 1.75 -0.22 1.05 0.00 0.00 175.02 177.37 1i18 h LYS 65 N 3.42 0.10 -0.66 4.11 1.63 -1.90 0.95 116.57 124.21 1i18 h LYS 65 Ca -0.48 -0.01 -0.09 0.00 -0.85 0.00 0.00 60.65 59.23 1i18 h LYS 65 Cb 1.22 -0.02 -0.03 0.00 -0.60 0.00 0.00 32.23 32.80 1i18 h LYS 65 CO 0.65 0.07 0.08 1.49 -3.45 0.00 0.00 179.45 178.29 1i18 h GLU 66 N 0.11 1.12 -0.68 1.90 4.81 -1.99 -0.37 114.58 119.48 1i18 h GLU 66 Ca 0.03 -0.32 -0.04 0.00 -0.13 0.00 0.00 59.36 58.91 1i18 h GLU 66 Cb -0.01 -0.12 -0.03 0.00 0.63 0.00 0.00 28.75 29.22 1i18 h GLU 66 CO -0.01 1.04 0.28 1.15 -0.73 0.00 0.00 179.01 180.74 1i18 h THR 67 N 1.04 1.23 -0.85 0.32 2.02 -1.84 0.69 112.91 115.51 1i18 h THR 67 Ca 0.20 -0.72 0.01 0.00 0.77 0.00 0.00 66.41 66.66 1i18 h THR 67 Cb 0.48 0.42 -0.04 0.00 -1.74 0.00 0.00 68.15 67.26 1i18 h THR 67 CO 0.02 0.29 0.56 0.25 0.37 0.00 0.00 175.52 177.01 1i18 h LEU 68 N 0.98 0.98 -0.45 2.58 5.85 0.18 0.55 115.31 125.97 1i18 h LEU 68 Ca 0.23 -0.03 -0.16 0.00 0.84 0.00 0.00 57.88 58.77 1i18 h LEU 68 Cb 0.18 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 40.96 1i18 h LEU 68 CO -0.02 0.71 -0.42 0.03 -0.34 0.00 0.00 178.44 178.40 1i18 h ARG 69 N 1.15 0.83 -0.48 1.25 2.47 -0.18 -1.97 114.38 117.45 1i18 h ARG 69 Ca 0.31 -0.45 -0.12 0.00 -1.26 0.00 0.00 59.98 58.46 1i18 h ARG 69 Cb -0.13 0.02 -0.01 0.00 -1.65 0.00 0.00 29.97 28.20 1i18 h ARG 69 CO -0.07 1.09 -0.18 0.97 0.56 0.00 0.00 179.97 182.34 1i18 h ILE 70 N 0.67 1.27 -3.09 2.04 2.10 0.15 -3.44 117.51 117.21 1i18 h ILE 70 Ca 0.05 -1.34 -0.07 0.00 1.08 0.00 0.00 64.86 64.58 1i18 h ILE 70 Cb 0.99 1.12 0.02 0.00 -1.09 0.00 0.00 36.82 37.86 1i18 h ILE 70 CO 0.10 0.46 0.04 0.35 -1.08 0.00 0.00 178.15 178.02 1i18 n THR 71 N -4.15 0.00 -0.84 2.19 -2.24 0.18 -4.97 114.28 104.46 1i18 n THR 71 Ca 0.00 -0.21 0.08 0.00 -2.27 0.00 0.00 64.05 61.64 1i18 n THR 71 Cb 0.44 -1.55 0.40 0.00 -2.10 0.00 0.00 70.33 67.52 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 -3.05 5.55 -0.16 3.42 5.15 -1.26 -4.27 115.26 120.64 1i18 n ASN 72 Ca 0.03 -2.82 -0.12 0.00 -0.60 0.00 0.00 54.58 51.07 1i18 n ASN 72 Cb 0.09 -0.67 -0.00 0.00 -0.53 0.00 0.00 39.78 38.68 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 4.06 1.03 -1.30 1.20 3.38 -1.86 -2.77 115.31 119.05 1i18 h LEU 73 Ca 0.00 -0.40 0.10 0.00 0.09 0.00 0.00 57.88 57.67 1i18 h LEU 73 Cb 1.87 -0.29 -0.01 0.00 0.09 0.00 0.00 40.66 42.32 1i18 h LEU 73 CO 0.44 1.20 0.72 1.23 0.09 0.00 0.00 178.44 182.12 1i18 h GLY 74 N 0.86 0.00 2.00 0.83 0.00 -1.54 0.20 103.07 105.42 1i18 h GLY 74 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.44 1i18 h GLY 74 CO 0.07 0.00 0.00 1.29 0.00 0.00 0.00 176.54 177.90 1i18 h ASP 75 N 0.00 0.00 -3.95 0.19 2.03 -1.78 -3.44 116.42 109.46 1i18 h ASP 75 Ca 0.16 0.00 -0.53 0.00 -0.73 0.00 0.00 57.03 55.92 1i18 h ASP 75 Cb 1.59 0.00 0.10 0.00 -0.83 0.00 0.00 39.33 40.19 1i18 h ASP 75 CO -0.00 0.00 0.67 -0.76 -1.03 0.00 0.00 179.24 178.11 1i18 s LEU 76 N -5.28 4.21 -0.02 0.15 1.43 0.69 -5.03 118.68 114.84 1i18 s LEU 76 Ca 0.01 2.80 -0.04 0.00 -1.03 0.00 0.00 54.13 55.87 1i18 s LEU 76 Cb 0.09 -3.86 0.00 0.00 0.03 0.00 0.00 46.19 42.46 1i18 s LEU 76 CO 0.43 -0.93 0.09 -0.54 0.23 0.00 0.00 176.35 175.62 1i18 s LYS 77 N -2.25 0.19 0.61 1.70 1.02 -1.26 -5.11 119.74 114.64 1i18 s LYS 77 Ca 0.57 -0.04 -0.19 0.00 0.02 0.00 0.00 55.97 56.33 1i18 s LYS 77 Cb -0.41 0.08 -0.03 0.00 -0.52 0.00 0.00 37.83 36.95 1i18 s LYS 77 CO 0.53 -0.03 1.24 0.08 -0.92 0.00 0.00 175.35 176.25 1i18 s VAL 78 N -0.35 2.43 0.00 3.17 1.01 -1.26 -1.79 120.40 123.61 1i18 s VAL 78 Ca -0.04 0.27 0.00 0.00 0.00 0.00 0.00 61.98 62.21 1i18 s VAL 78 Cb -0.03 -3.11 0.00 0.00 0.00 0.00 0.00 36.38 33.25 1i18 s VAL 78 CO 0.00 -0.06 0.00 0.61 0.00 0.00 0.00 175.10 175.65 1i18 n GLY 79 N 0.64 2.24 3.97 4.51 0.00 -0.28 -4.98 105.19 111.28 1i18 n GLY 79 Ca 0.14 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.95 1i18 n GLY 79 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1i18 s ASP 80 N -2.36 5.72 0.26 1.61 -1.08 -0.74 -4.86 116.67 115.22 1i18 s ASP 80 Ca 0.00 0.06 0.11 0.00 -0.52 0.00 0.00 52.55 52.20 1i18 s ASP 80 Cb 0.00 -1.25 -0.05 0.00 -1.46 0.00 0.00 42.92 40.16 1i18 s ASP 80 CO 0.00 -0.75 -0.13 0.26 0.52 0.00 0.00 175.17 175.07 1i18 s TRP 81 N -2.51 2.45 0.16 -5.34 0.52 -1.26 -0.19 118.94 112.78 1i18 s TRP 81 Ca 0.50 -0.29 0.08 0.00 0.02 0.00 0.00 56.10 56.42 1i18 s TRP 81 Cb -0.10 -1.09 -0.04 0.00 -1.15 0.00 0.00 33.47 31.08 1i18 s TRP 81 CO 0.36 0.65 -0.18 0.54 0.02 0.00 0.00 176.95 178.34 1i18 s VAL 82 N -2.31 1.78 -0.58 4.03 0.11 0.27 -4.88 120.40 118.82 1i18 s VAL 82 Ca 0.29 -1.89 -0.28 0.00 -2.93 0.00 0.00 61.98 57.17 1i18 s VAL 82 Cb -0.06 -1.81 0.02 0.00 -1.53 0.00 0.00 36.38 33.00 1i18 s VAL 82 CO 0.16 -0.32 1.31 0.20 -3.33 0.00 0.00 175.10 173.12 1i18 s ASN 83 N -2.63 6.27 -0.08 3.54 0.02 -1.26 0.56 114.94 121.37 1i18 s ASN 83 Ca 0.15 0.17 -0.02 0.00 -1.02 0.00 0.00 52.86 52.14 1i18 s ASN 83 Cb -0.06 -2.55 -0.03 0.00 0.02 0.00 0.00 41.25 38.63 1i18 s ASN 83 CO 0.06 -1.61 0.02 0.68 0.02 0.00 0.00 177.10 176.27 1i18 s VAL 84 N 5.54 4.44 0.10 1.60 -7.23 0.19 0.30 120.40 125.34 1i18 s VAL 84 Ca 0.47 -0.23 0.03 0.00 -1.81 0.00 0.00 61.98 60.44 1i18 s VAL 84 Cb -0.09 -2.89 -0.04 0.00 0.56 0.00 0.00 36.38 33.93 1i18 s VAL 84 CO 0.25 0.59 -0.08 -0.70 -0.31 0.00 0.00 175.10 174.84 1i18 s GLU 85 N -0.97 0.83 -0.17 4.82 2.12 -0.56 -2.66 118.70 122.11 1i18 s GLU 85 Ca 0.14 -1.22 -0.09 0.00 0.36 0.00 0.00 54.97 54.17 1i18 s GLU 85 Cb -0.11 -0.39 -0.05 0.00 0.26 0.00 0.00 34.13 33.84 1i18 s GLU 85 CO 0.03 0.04 0.13 -0.98 -0.54 0.00 0.00 175.26 173.94 1i18 s ARG 86 N -3.17 3.92 0.09 4.30 1.70 -1.26 -1.37 118.95 123.16 1i18 s ARG 86 Ca 0.07 -0.20 0.06 0.00 -0.47 0.00 0.00 55.73 55.20 1i18 s ARG 86 Cb 0.00 -3.33 -0.03 0.00 -0.57 0.00 0.00 34.95 31.02 1i18 s ARG 86 CO -0.02 0.46 -0.16 0.00 -1.08 0.00 0.00 175.30 174.50 1i18 s ALA 87 N -0.11 1.43 -0.13 7.88 0.00 0.11 -4.93 121.76 126.01 1i18 s ALA 87 Ca 0.10 -1.13 0.02 0.00 0.00 0.00 0.00 51.96 50.95 1i18 s ALA 87 Cb -0.11 -0.14 0.00 0.00 0.00 0.00 0.00 23.12 22.87 1i18 s ALA 87 CO 0.00 0.21 -0.21 0.00 0.00 0.00 0.00 175.76 175.76 1i18 s ALA 88 N -1.42 2.28 0.25 0.00 0.00 -1.26 -2.58 121.76 119.03 1i18 s ALA 88 Ca 0.03 -1.05 -0.06 0.00 0.00 0.00 0.00 51.96 50.88 1i18 s ALA 88 Cb -0.09 -0.99 0.25 0.00 0.00 0.00 0.00 23.12 22.29 1i18 s ALA 88 CO 0.03 0.06 1.92 0.87 0.00 0.00 0.00 175.76 178.64 1i18 h LYS 89 N 7.14 1.32 -7.15 0.00 1.57 -1.96 -3.43 116.57 114.05 1i18 h LYS 89 Ca -0.29 -0.09 -0.48 0.00 -1.87 0.00 0.00 60.65 57.92 1i18 h LYS 89 Cb 1.20 -0.29 0.02 0.00 0.08 0.00 0.00 32.23 33.24 1i18 h LYS 89 CO 0.53 0.89 0.34 -0.59 -0.57 0.00 0.00 179.45 180.05 1i18 s PHE 90 N -6.08 3.48 0.08 -1.35 -0.12 -1.26 -4.99 117.98 107.74 1i18 s PHE 90 Ca -0.13 1.37 -0.31 0.00 -0.05 0.00 0.00 56.93 57.81 1i18 s PHE 90 Cb 0.18 -2.72 -0.07 0.00 -0.63 0.00 0.00 43.02 39.78 1i18 s PHE 90 CO 0.82 -0.37 1.28 -1.12 -0.05 0.00 0.00 175.22 175.78 1i18 s SER 91 N -3.24 6.97 0.14 1.98 0.01 -1.26 -4.92 113.70 113.38 1i18 s SER 91 Ca 0.57 2.14 -0.11 0.00 1.31 0.00 0.00 55.95 59.87 1i18 s SER 91 Cb -0.10 -2.58 -0.04 0.00 0.21 0.00 0.00 66.02 63.51 1i18 s SER 91 CO 0.34 -0.55 1.47 -0.78 0.41 0.00 0.00 173.24 174.13 1i18 h ASP 92 N 6.81 0.99 -5.93 2.44 1.82 -1.94 -3.47 116.42 117.14 1i18 h ASP 92 Ca -0.42 -0.47 -0.38 0.00 -0.39 0.00 0.00 57.03 55.38 1i18 h ASP 92 Cb 1.21 -0.28 0.10 0.00 0.68 0.00 0.00 39.33 41.04 1i18 h ASP 92 CO 0.83 1.27 -0.84 -0.62 -1.61 0.00 0.00 179.24 178.27 1i18 n GLU 93 N -4.05 -4.40 -0.13 0.28 1.02 -1.26 -4.90 120.64 107.21 1i18 n GLU 93 Ca -0.03 0.68 -0.13 0.00 -0.02 0.00 0.00 57.16 57.67 1i18 n GLU 93 Cb 0.56 -5.28 -0.02 0.00 -0.02 0.00 0.00 31.44 26.69 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 -1.76 1.27 -5.58 -3.67 1.08 -2.04 -3.48 117.51 103.33 1i18 h ILE 94 Ca -0.61 -1.52 -0.09 0.00 -0.39 0.00 0.00 64.86 62.25 1i18 h ILE 94 Cb 1.35 1.32 0.00 0.00 -3.07 0.00 0.00 36.82 36.42 1i18 h ILE 94 CO 0.52 0.51 -0.41 0.61 -0.69 0.00 0.00 178.15 178.69 1i18 n GLY 95 N 0.08 -1.15 0.47 5.37 0.00 -1.26 -4.74 105.19 103.97 1i18 n GLY 95 Ca -0.02 0.85 0.06 0.00 0.00 0.00 0.00 46.02 46.92 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 -1.05 -2.17 0.00 -0.02 0.00 -1.26 -5.32 105.19 95.37 1i18 n GLY 96 Ca 0.01 -1.37 0.00 0.00 0.00 0.00 0.00 46.02 44.66 1i18 n GLY 96 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89