#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 -0.11 0.00 2.03 -0.12 -1.26 -5.08 117.98 113.45 1i18 s PHE 2 Ca 0.00 0.21 0.00 0.00 -0.05 0.00 0.00 56.93 57.09 1i18 s PHE 2 Cb 0.00 0.48 0.00 0.00 -0.63 0.00 0.00 43.02 42.87 1i18 s PHE 2 CO 0.00 -0.09 0.00 0.25 -0.05 0.00 0.00 175.22 175.33 1i18 n THR 3 N 0.84 0.00 -1.80 -4.49 -2.24 -1.26 -4.98 114.28 100.34 1i18 n THR 3 Ca -0.04 0.00 -0.08 0.00 -2.27 0.00 0.00 64.05 61.66 1i18 n THR 3 Cb 0.58 0.00 -0.02 0.00 -2.10 0.00 0.00 70.33 68.79 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 1.16 0.18 3.68 3.38 0.00 -1.26 -4.83 105.19 107.51 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 -2.01 4.78 0.20 -0.61 -1.09 -1.26 -4.80 121.20 116.40 1i18 s ILE 5 Ca 0.00 2.00 -0.24 0.00 -2.23 0.00 0.00 60.65 60.18 1i18 s ILE 5 Cb 0.00 -4.30 -0.08 0.00 -1.58 0.00 0.00 42.46 36.50 1i18 s ILE 5 CO 0.00 -0.01 0.78 -0.69 -1.23 0.00 0.00 174.94 173.78 1i18 s VAL 6 N 2.16 4.42 -0.53 2.92 1.01 -1.26 -4.97 120.40 124.14 1i18 s VAL 6 Ca 0.47 1.58 0.24 0.00 0.00 0.00 0.00 61.98 64.27 1i18 s VAL 6 Cb -0.18 -4.04 0.01 0.00 0.00 0.00 0.00 36.38 32.18 1i18 s VAL 6 CO 0.16 0.39 1.21 0.06 0.00 0.00 0.00 175.10 176.92 1i18 h GLN 7 N 3.93 0.00 -3.14 2.72 3.07 -1.95 -3.49 115.11 116.24 1i18 h GLN 7 Ca -0.47 0.00 -0.03 0.00 0.09 0.00 0.00 58.65 58.23 1i18 h GLN 7 Cb 1.20 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 28.74 1i18 h GLN 7 CO 0.66 0.00 0.20 0.20 0.09 0.00 0.00 178.83 179.98 1i18 s GLY 8 N -3.84 0.42 0.32 0.06 0.00 -0.93 -5.04 107.32 98.32 1i18 s GLY 8 Ca 0.04 -0.77 0.05 0.00 0.00 0.00 0.00 44.72 44.05 1i18 s GLY 8 CO 0.75 -0.36 0.01 -0.51 0.00 0.00 0.00 173.10 172.99 1i18 s THR 9 N -2.69 1.49 0.02 0.90 -4.23 -1.26 -0.05 115.64 109.82 1i18 s THR 9 Ca 0.17 -2.05 0.00 0.00 -1.18 0.00 0.00 61.69 58.63 1i18 s THR 9 Cb -0.05 -2.69 -0.02 0.00 1.34 0.00 0.00 72.50 71.08 1i18 s THR 9 CO 0.12 -0.12 -0.03 0.00 -0.54 0.00 0.00 174.62 174.05 1i18 s ALA 10 N -3.09 0.12 -0.29 3.99 0.00 0.11 -4.21 121.76 118.39 1i18 s ALA 10 Ca 0.34 -0.57 -0.08 0.00 0.00 0.00 0.00 51.96 51.64 1i18 s ALA 10 Cb 0.07 0.14 -0.00 0.00 0.00 0.00 0.00 23.12 23.33 1i18 s ALA 10 CO 0.14 -0.15 0.11 0.21 0.00 0.00 0.00 175.76 176.07 1i18 s LYS 11 N -1.41 3.29 0.18 0.00 2.20 -0.90 0.11 119.74 123.20 1i18 s LYS 11 Ca -0.15 -0.74 -0.32 0.00 -0.36 0.00 0.00 55.97 54.40 1i18 s LYS 11 Cb -0.10 -3.45 -0.11 0.00 -1.51 0.00 0.00 37.83 32.66 1i18 s LYS 11 CO -0.01 -0.39 1.78 -0.11 -0.36 0.00 0.00 175.35 176.26 1i18 n LEU 12 N 4.93 4.05 0.00 5.43 7.94 0.84 0.11 117.00 140.29 1i18 n LEU 12 Ca -0.14 1.03 0.00 0.00 -1.11 0.00 0.00 56.01 55.78 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 0.32 0.20 -0.22 0.55 -1.11 0.00 0.00 177.39 177.13 1i18 n VAL 13 N 4.29 0.00 -3.82 1.96 3.14 -0.87 -1.26 118.33 121.77 1i18 n VAL 13 Ca 0.17 0.00 -0.12 0.00 -2.96 0.00 0.00 64.34 61.42 1i18 n VAL 13 Cb 0.36 -0.41 -0.13 0.00 -1.06 0.00 0.00 33.84 32.60 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 -2.02 -0.16 -0.10 6.55 0.15 -1.15 -4.83 113.70 112.14 1i18 s SER 14 Ca 0.00 0.32 -0.01 0.00 0.70 0.00 0.00 55.95 56.95 1i18 s SER 14 Cb 0.00 0.32 -0.03 0.00 -1.71 0.00 0.00 66.02 64.60 1i18 s SER 14 CO 0.00 -0.06 -0.04 -0.63 1.20 0.00 0.00 173.24 173.71 1i18 s ILE 15 N 0.12 3.91 -0.28 6.45 1.01 -1.26 -0.90 121.20 130.25 1i18 s ILE 15 Ca -0.00 -0.39 -0.04 0.00 0.00 0.00 0.00 60.65 60.22 1i18 s ILE 15 Cb -0.01 -2.64 0.02 0.00 0.01 0.00 0.00 42.46 39.83 1i18 s ILE 15 CO -0.00 0.57 0.01 -1.81 0.00 0.00 0.00 174.94 173.71 1i18 s ASP 16 N -0.48 4.77 -0.27 3.58 1.01 0.16 -4.99 116.67 120.45 1i18 s ASP 16 Ca 0.08 -0.85 -0.08 0.00 0.71 0.00 0.00 52.55 52.41 1i18 s ASP 16 Cb -0.12 -1.77 -0.02 0.00 1.01 0.00 0.00 42.92 42.01 1i18 s ASP 16 CO 0.02 -0.18 0.11 -0.70 0.21 0.00 0.00 175.17 174.63 1i18 s GLU 17 N 1.40 3.58 -0.03 8.23 2.12 -1.26 0.11 118.70 132.86 1i18 s GLU 17 Ca 0.01 -0.54 0.07 0.00 0.36 0.00 0.00 54.97 54.86 1i18 s GLU 17 Cb -0.17 -3.43 -0.02 0.00 0.26 0.00 0.00 34.13 30.77 1i18 s GLU 17 CO -0.01 -0.26 -0.23 0.15 -0.54 0.00 0.00 175.26 174.38 1i18 s LYS 18 N 1.63 2.21 0.35 4.30 1.02 0.06 -4.97 119.74 124.34 1i18 s LYS 18 Ca 0.06 -0.87 0.18 0.00 0.02 0.00 0.00 55.97 55.36 1i18 s LYS 18 Cb -0.16 -2.14 0.96 0.00 -0.52 0.00 0.00 37.83 35.98 1i18 s LYS 18 CO 0.05 0.58 1.48 -1.00 -0.92 0.00 0.00 175.35 175.54 1i18 h PRO 19 N 5.42 0.00 0.00 -1.68 0.13 -2.03 -0.67 132.00 133.17 1i18 h PRO 19 Ca -0.44 0.00 -0.12 0.00 -0.87 0.00 0.00 66.00 64.57 1i18 h PRO 19 Cb 1.13 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.24 1i18 h PRO 19 CO 0.48 0.00 -1.75 0.09 -0.23 0.00 0.00 178.00 176.59 1i18 n ASN 20 N -2.19 1.90 -3.57 1.44 5.03 -1.26 -5.03 115.26 111.59 1i18 n ASN 20 Ca -0.01 0.00 -0.17 0.00 0.87 0.00 0.00 54.58 55.27 1i18 n ASN 20 Cb 0.21 1.19 -0.06 0.00 -1.02 0.00 0.00 39.78 40.10 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 -2.61 -0.55 -0.00 3.10 0.08 -0.26 -4.92 117.98 112.82 1i18 s PHE 21 Ca -0.06 0.92 -0.08 0.00 0.12 0.00 0.00 56.93 57.83 1i18 s PHE 21 Cb 0.06 0.35 -0.05 0.00 -0.57 0.00 0.00 43.02 42.81 1i18 s PHE 21 CO 0.54 -0.57 0.29 0.50 -0.10 0.00 0.00 175.22 175.88 1i18 s ARG 22 N -1.30 3.64 -0.01 0.44 3.52 -1.01 -0.76 118.95 123.47 1i18 s ARG 22 Ca -0.11 0.03 0.04 0.00 -0.13 0.00 0.00 55.73 55.55 1i18 s ARG 22 Cb -0.01 -3.10 -0.01 0.00 -1.56 0.00 0.00 34.95 30.27 1i18 s ARG 22 CO 0.08 0.66 -0.12 0.99 -0.81 0.00 0.00 175.30 176.10 1i18 s THR 23 N -1.24 0.93 0.02 4.11 2.01 0.31 -0.21 115.64 121.58 1i18 s THR 23 Ca 0.26 -0.52 0.05 0.00 0.31 0.00 0.00 61.69 61.79 1i18 s THR 23 Cb -0.14 -0.78 -0.02 0.00 0.01 0.00 0.00 72.50 71.57 1i18 s THR 23 CO 0.14 0.25 -0.14 -1.00 -0.69 0.00 0.00 174.62 173.19 1i18 s HIS 24 N -0.30 1.20 -0.04 4.92 3.76 -0.29 0.38 115.29 124.92 1i18 s HIS 24 Ca 0.04 -0.31 0.05 0.00 -0.15 0.00 0.00 55.06 54.69 1i18 s HIS 24 Cb -0.05 -0.73 -0.01 0.00 1.11 0.00 0.00 32.58 32.91 1i18 s HIS 24 CO -0.00 0.02 -0.18 0.08 -0.85 0.00 0.00 174.74 173.81 1i18 s VAL 25 N -0.67 1.45 0.43 -0.90 1.01 -0.07 0.79 120.40 122.45 1i18 s VAL 25 Ca 0.03 -0.74 0.06 0.00 0.00 0.00 0.00 61.98 61.33 1i18 s VAL 25 Cb -0.07 -1.24 -0.06 0.00 0.00 0.00 0.00 36.38 35.01 1i18 s VAL 25 CO 0.01 0.42 0.08 0.68 0.00 0.00 0.00 175.10 176.28 1i18 s VAL 26 N -0.05 1.94 -0.29 2.92 -7.23 -0.38 -2.05 120.40 115.26 1i18 s VAL 26 Ca -0.02 -1.88 -0.09 0.00 -1.81 0.00 0.00 61.98 58.18 1i18 s VAL 26 Cb -0.11 -2.83 -0.02 0.00 0.56 0.00 0.00 36.38 33.99 1i18 s VAL 26 CO 0.02 0.00 0.14 -0.70 -0.31 0.00 0.00 175.10 174.24 1i18 s GLU 27 N -3.82 3.50 -0.11 4.82 2.12 0.30 -0.71 118.70 124.79 1i18 s GLU 27 Ca 0.32 -0.61 -0.27 0.00 0.36 0.00 0.00 54.97 54.78 1i18 s GLU 27 Cb 0.06 -3.51 -0.02 0.00 0.26 0.00 0.00 34.13 30.92 1i18 s GLU 27 CO 0.17 -0.33 0.89 -1.17 -0.54 0.00 0.00 175.26 174.28 1i18 s LEU 28 N 1.63 4.24 1.25 2.70 2.96 -0.02 -2.11 118.68 129.33 1i18 s LEU 28 Ca 0.05 1.35 -0.19 0.00 -0.22 0.00 0.00 54.13 55.12 1i18 s LEU 28 Cb -0.16 -3.35 0.30 0.00 0.50 0.00 0.00 46.19 43.47 1i18 s LEU 28 CO 0.06 -0.36 1.06 -2.16 -1.32 0.00 0.00 176.35 173.63 1i18 s PRO 29 N 1.78 -1.56 0.25 0.98 0.04 -1.26 -4.52 135.00 130.71 1i18 s PRO 29 Ca 0.43 0.08 -0.06 0.00 0.04 0.00 0.00 61.00 61.49 1i18 s PRO 29 Cb -0.18 -1.54 0.26 0.00 0.04 0.00 0.00 34.50 33.08 1i18 s PRO 29 CO 0.17 -3.96 1.93 -0.44 0.04 0.00 0.00 177.00 174.73 1i18 h ASP 30 N -2.77 1.16 -0.04 6.66 3.32 -1.96 0.38 116.42 123.17 1i18 h ASP 30 Ca -0.46 -0.03 0.00 0.00 0.02 0.00 0.00 57.03 56.55 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 0.03 0.39 4.55 1.44 -1.26 -3.34 115.22 112.65 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 0.01 0.00 -0.03 0.00 0.12 0.00 0.00 29.99 30.09 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 3.69 -0.11 -1.40 2.81 -0.97 -4.51 117.12 116.84 1i18 n MET 32 Ca 0.19 -0.15 -0.14 0.00 -1.81 0.00 0.00 57.70 55.79 1i18 n MET 32 Cb 0.35 -0.93 -0.03 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 0.26 1.01 -9.36 4.03 3.38 -0.93 -3.37 115.31 110.33 1i18 h LEU 33 Ca 0.00 -0.48 -0.55 0.00 0.09 0.00 0.00 57.88 56.94 1i18 h LEU 33 Cb 0.22 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.66 1i18 h LEU 33 CO 0.00 1.28 0.34 -1.81 0.09 0.00 0.00 178.44 178.34 1i18 s ASP 34 N -6.86 7.24 0.00 -0.43 1.01 -1.26 -4.04 116.67 112.33 1i18 s ASP 34 Ca -0.11 1.50 0.00 0.00 0.71 0.00 0.00 52.55 54.65 1i18 s ASP 34 Cb 0.11 -2.53 0.00 0.00 1.01 0.00 0.00 42.92 41.51 1i18 s ASP 34 CO 0.88 -0.27 0.00 0.61 0.21 0.00 0.00 175.17 176.61 1i18 n GLY 35 N 3.02 3.08 3.77 0.21 0.00 -1.26 -5.03 105.19 108.98 1i18 n GLY 35 Ca 0.05 -0.87 -0.36 0.00 0.00 0.00 0.00 46.02 44.84 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 3.83 0.24 0.99 0.20 -1.26 -5.04 118.68 117.65 1i18 s LEU 36 Ca 0.00 2.22 -0.12 0.00 0.69 0.00 0.00 54.13 56.92 1i18 s LEU 36 Cb 0.00 -4.47 -0.01 0.00 -0.43 0.00 0.00 46.19 41.28 1i18 s LEU 36 CO 0.00 -1.12 0.44 -1.83 -0.29 0.00 0.00 176.35 173.55 1i18 s GLU 37 N -3.10 1.51 0.57 1.98 -1.05 -1.26 -5.04 118.70 112.31 1i18 s GLU 37 Ca 0.70 -1.29 -0.18 0.00 -0.15 0.00 0.00 54.97 54.04 1i18 s GLU 37 Cb -0.25 0.45 -0.05 0.00 -0.44 0.00 0.00 34.13 33.84 1i18 s GLU 37 CO 0.29 -0.62 1.12 0.95 0.95 0.00 0.00 175.26 177.95 1i18 s THR 38 N -4.03 3.22 0.00 1.83 -4.23 -1.26 -2.16 115.64 109.01 1i18 s THR 38 Ca 0.24 0.71 0.00 0.00 -1.18 0.00 0.00 61.69 61.47 1i18 s THR 38 Cb 0.00 -3.26 0.00 0.00 1.34 0.00 0.00 72.50 70.58 1i18 s THR 38 CO 0.09 -0.21 0.00 0.61 -0.54 0.00 0.00 174.62 174.57 1i18 n GLY 39 N -0.02 1.59 3.85 3.99 0.00 -0.01 -4.90 105.19 109.68 1i18 n GLY 39 Ca 0.11 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.82 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 -3.55 2.84 -0.34 4.61 0.00 -0.92 -4.62 121.76 119.78 1i18 s ALA 40 Ca 0.00 -0.11 -0.12 0.00 0.00 0.00 0.00 51.96 51.74 1i18 s ALA 40 Cb 0.00 -3.10 -0.01 0.00 0.00 0.00 0.00 23.12 20.01 1i18 s ALA 40 CO 0.00 -1.05 0.21 -1.54 0.00 0.00 0.00 175.76 173.38 1i18 s SER 41 N -4.07 5.88 -0.19 0.00 1.04 -1.08 -1.40 113.70 113.87 1i18 s SER 41 Ca 0.57 -0.51 -0.08 0.00 0.48 0.00 0.00 55.95 56.42 1i18 s SER 41 Cb -0.12 -2.09 -0.04 0.00 0.10 0.00 0.00 66.02 63.87 1i18 s SER 41 CO 0.54 -0.24 0.08 -0.69 0.98 0.00 0.00 173.24 173.91 1i18 s VAL 42 N 1.68 4.87 -0.27 5.02 1.01 0.98 0.13 120.40 133.83 1i18 s VAL 42 Ca 0.05 -0.00 -0.16 0.00 0.00 0.00 0.00 61.98 61.87 1i18 s VAL 42 Cb -0.17 -3.21 -0.03 0.00 0.00 0.00 0.00 36.38 32.96 1i18 s VAL 42 CO 0.09 0.44 0.41 0.00 0.00 0.00 0.00 175.10 176.04 1i18 s ALA 43 N 0.51 3.57 -0.51 5.51 0.00 -0.71 -0.88 121.76 129.24 1i18 s ALA 43 Ca 0.04 -0.76 -0.21 0.00 0.00 0.00 0.00 51.96 51.03 1i18 s ALA 43 Cb -0.12 -2.76 0.05 0.00 0.00 0.00 0.00 23.12 20.29 1i18 s ALA 43 CO 0.01 -0.67 0.76 -1.01 0.00 0.00 0.00 175.76 174.84 1i18 s HIS 44 N 2.12 2.95 -0.75 0.00 3.76 -0.45 -1.73 115.29 121.19 1i18 s HIS 44 Ca 0.17 -0.26 0.00 0.00 -0.15 0.00 0.00 55.06 54.81 1i18 s HIS 44 Cb -0.16 -3.73 0.00 0.00 1.11 0.00 0.00 32.58 29.80 1i18 s HIS 44 CO 0.10 -1.14 0.00 -1.71 -0.85 0.00 0.00 174.74 171.14 1i18 n ASN 45 N 6.70 -4.02 0.00 1.40 2.85 0.90 -1.76 115.26 121.33 1i18 n ASN 45 Ca -0.03 0.17 0.00 0.00 -0.11 0.00 0.00 54.58 54.62 1i18 n ASN 45 Cb 0.47 -3.05 0.00 0.00 1.24 0.00 0.00 39.78 38.44 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 0.23 0.96 3.48 8.20 0.00 -1.24 -5.02 105.19 111.81 1i18 n GLY 46 Ca -0.07 0.00 -0.43 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 1.38 2.00 0.06 0.00 2.34 -0.06 -4.93 118.68 119.47 1i18 s LEU 49 Ca 0.57 -0.82 -0.00 0.00 0.06 0.00 0.00 54.13 53.93 1i18 s LEU 49 Cb -0.27 0.57 -0.04 0.00 -0.56 0.00 0.00 46.19 45.90 1i18 s LEU 49 CO 0.27 -0.65 0.20 -0.89 -1.06 0.00 0.00 176.35 174.23 1i18 s THR 50 N -3.81 5.37 -0.24 5.48 2.01 -1.26 -0.01 115.64 123.17 1i18 s THR 50 Ca 0.05 -0.39 -0.29 0.00 0.31 0.00 0.00 61.69 61.37 1i18 s THR 50 Cb 0.06 -3.61 0.00 0.00 0.01 0.00 0.00 72.50 68.96 1i18 s THR 50 CO -0.10 0.15 1.15 -0.69 -0.69 0.00 0.00 174.62 174.44 1i18 s VAL 51 N -1.50 4.45 0.10 3.82 1.01 -0.49 -2.66 120.40 125.12 1i18 s VAL 51 Ca 0.34 1.72 -0.13 0.00 0.00 0.00 0.00 61.98 63.91 1i18 s VAL 51 Cb -0.13 -4.23 -0.17 0.00 0.00 0.00 0.00 36.38 31.85 1i18 s VAL 51 CO 0.27 -0.29 1.29 0.71 0.00 0.00 0.00 175.10 177.08 1i18 h THR 52 N 5.61 1.28 -1.83 3.92 1.35 -0.26 0.01 112.91 122.97 1i18 h THR 52 Ca -0.22 -2.02 -0.01 0.00 -0.55 0.00 0.00 66.41 63.61 1i18 h THR 52 Cb 1.08 2.05 -0.21 0.00 -1.73 0.00 0.00 68.15 69.34 1i18 h THR 52 CO 1.00 0.64 0.33 -0.70 -0.25 0.00 0.00 175.52 176.53 1i18 s GLU 53 N -3.67 0.88 -0.15 4.72 2.12 -1.05 -4.81 118.70 116.74 1i18 s GLU 53 Ca -0.10 0.23 -0.07 0.00 0.36 0.00 0.00 54.97 55.38 1i18 s GLU 53 Cb 0.08 0.41 -0.04 0.00 0.26 0.00 0.00 34.13 34.84 1i18 s GLU 53 CO 0.91 -0.27 0.11 0.42 -0.54 0.00 0.00 175.26 175.88 1i18 s ILE 54 N -1.14 5.20 -0.83 -3.70 1.01 -1.26 0.04 121.20 120.53 1i18 s ILE 54 Ca -0.07 0.10 0.02 0.00 0.00 0.00 0.00 60.65 60.70 1i18 s ILE 54 Cb -0.00 -3.31 0.30 0.00 0.01 0.00 0.00 42.46 39.46 1i18 s ILE 54 CO 0.07 0.53 1.22 0.59 0.00 0.00 0.00 174.94 177.34 1i18 n ASN 55 N 2.78 5.40 0.00 3.58 3.02 0.75 -4.94 115.26 125.85 1i18 n ASN 55 Ca -0.18 -3.54 0.00 0.00 -0.03 0.00 0.00 54.58 50.83 1i18 n ASN 55 Cb 0.53 -0.91 0.00 0.00 -0.61 0.00 0.00 39.78 38.79 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 2.33 0.15 7.41 0.00 -1.26 -1.91 105.19 112.44 1i18 n GLY 56 Ca 0.33 -0.39 0.13 0.00 0.00 0.00 0.00 46.02 46.09 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 -1.94 -3.45 115.58 106.39 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 0.39 -1.00 0.07 0.00 0.00 177.43 176.89 1i18 s HIS 58 N -3.18 3.28 -0.03 4.14 3.76 -0.80 -0.84 115.29 121.62 1i18 s HIS 58 Ca 0.09 1.38 -0.01 0.00 -0.15 0.00 0.00 55.06 56.37 1i18 s HIS 58 Cb 0.10 -2.83 0.03 0.00 1.11 0.00 0.00 32.58 30.99 1i18 s HIS 58 CO 0.59 -1.05 0.05 0.08 -0.85 0.00 0.00 174.74 173.56 1i18 s VAL 59 N -3.07 -0.08 -0.08 -0.90 1.01 0.11 -0.18 120.40 117.22 1i18 s VAL 59 Ca 0.57 0.28 -0.13 0.00 0.00 0.00 0.00 61.98 62.70 1i18 s VAL 59 Cb -0.13 -0.11 -0.05 0.00 0.00 0.00 0.00 36.38 36.09 1i18 s VAL 59 CO 0.54 0.12 0.31 -0.55 0.00 0.00 0.00 175.10 175.51 1i18 s SER 60 N 1.41 6.59 0.16 3.32 0.15 0.11 -1.25 113.70 124.19 1i18 s SER 60 Ca -0.05 0.70 0.07 0.00 0.70 0.00 0.00 55.95 57.37 1i18 s SER 60 Cb -0.13 -2.19 -0.04 0.00 -1.71 0.00 0.00 66.02 61.96 1i18 s SER 60 CO -0.03 0.27 -0.14 0.72 1.20 0.00 0.00 173.24 175.26 1i18 s PHE 61 N -0.55 1.56 0.40 3.44 -0.12 0.24 0.49 117.98 123.42 1i18 s PHE 61 Ca 0.19 -0.59 -0.05 0.00 -0.05 0.00 0.00 56.93 56.44 1i18 s PHE 61 Cb -0.14 -0.76 -0.05 0.00 -0.63 0.00 0.00 43.02 41.44 1i18 s PHE 61 CO 0.08 0.24 0.69 0.16 -0.05 0.00 0.00 175.22 176.34 1i18 s ASP 62 N -2.95 6.37 -0.29 1.98 -4.77 -1.09 -1.14 116.67 114.78 1i18 s ASP 62 Ca 0.17 0.84 0.04 0.00 -3.30 0.00 0.00 52.55 50.29 1i18 s ASP 62 Cb -0.02 -2.20 0.20 0.00 -1.09 0.00 0.00 42.92 39.81 1i18 s ASP 62 CO 0.05 -0.40 0.59 -0.76 0.70 0.00 0.00 175.17 175.35 1i18 s LEU 63 N -4.20 -1.57 0.39 2.11 1.43 0.71 -4.72 118.68 112.83 1i18 s LEU 63 Ca 0.46 0.36 -0.28 0.00 -1.03 0.00 0.00 54.13 53.65 1i18 s LEU 63 Cb -0.10 2.07 -0.11 0.00 0.03 0.00 0.00 46.19 48.08 1i18 s LEU 63 CO 0.37 -0.29 1.48 0.80 0.23 0.00 0.00 176.35 178.94 1i18 n MET 64 N 5.42 2.61 -0.24 1.70 0.00 -1.26 -2.41 117.12 122.94 1i18 n MET 64 Ca 0.03 0.92 -0.05 0.00 -0.00 0.00 0.00 57.70 58.60 1i18 n MET 64 Cb 0.53 -2.66 0.05 0.00 0.00 0.00 0.00 33.22 31.14 1i18 n MET 64 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 175.97 175.75 1i18 h LYS 65 N 2.85 0.89 -0.39 2.12 3.64 -1.91 0.80 116.57 124.57 1i18 h LYS 65 Ca -0.51 -0.05 -0.16 0.00 -1.27 0.00 0.00 60.65 58.66 1i18 h LYS 65 Cb 1.25 -0.20 -0.01 0.00 -0.41 0.00 0.00 32.23 32.86 1i18 h LYS 65 CO 0.63 0.59 -0.38 1.49 -2.27 0.00 0.00 179.45 179.51 1i18 h GLU 66 N 0.91 0.95 -0.97 1.90 4.81 -1.99 -0.80 114.58 119.39 1i18 h GLU 66 Ca 0.25 -0.50 0.00 0.00 -0.13 0.00 0.00 59.36 58.98 1i18 h GLU 66 Cb -0.11 0.02 -0.05 0.00 0.63 0.00 0.00 28.75 29.24 1i18 h GLU 66 CO -0.05 1.16 0.61 1.15 -0.73 0.00 0.00 179.01 181.14 1i18 h THR 67 N 0.78 1.26 -0.47 0.32 2.02 -1.80 0.25 112.91 115.27 1i18 h THR 67 Ca 0.06 -0.53 0.01 0.00 0.77 0.00 0.00 66.41 66.72 1i18 h THR 67 Cb 0.98 -0.13 -0.02 0.00 -1.74 0.00 0.00 68.15 67.23 1i18 h THR 67 CO 0.10 0.26 0.31 0.25 0.37 0.00 0.00 175.52 176.81 1i18 h LEU 68 N 1.33 0.53 -0.45 2.58 5.85 0.11 0.13 115.31 125.40 1i18 h LEU 68 Ca 0.35 -0.01 -0.15 0.00 0.84 0.00 0.00 57.88 58.91 1i18 h LEU 68 Cb -0.09 -0.13 -0.01 0.00 0.37 0.00 0.00 40.66 40.80 1i18 h LEU 68 CO -0.07 0.38 -0.33 -0.09 -0.34 0.00 0.00 178.44 177.99 1i18 h ARG 69 N 0.63 0.93 -0.47 1.25 9.65 -0.54 -2.71 114.38 123.13 1i18 h ARG 69 Ca 0.17 -0.46 -0.03 0.00 -1.10 0.00 0.00 59.98 58.56 1i18 h ARG 69 Cb -0.07 -0.00 -0.02 0.00 -1.39 0.00 0.00 29.97 28.49 1i18 h ARG 69 CO -0.04 1.11 0.16 0.97 2.80 0.00 0.00 179.97 184.98 1i18 h ILE 70 N 0.77 1.22 -2.46 1.20 2.10 -0.04 -3.44 117.51 116.86 1i18 h ILE 70 Ca 0.08 -0.70 -0.02 0.00 1.08 0.00 0.00 64.86 65.29 1i18 h ILE 70 Cb 0.91 0.80 0.01 0.00 -1.09 0.00 0.00 36.82 37.45 1i18 h ILE 70 CO 0.08 0.26 0.02 0.35 -1.08 0.00 0.00 178.15 177.78 1i18 n THR 71 N -4.55 0.00 -1.03 2.19 -2.24 -0.01 -4.96 114.28 103.68 1i18 n THR 71 Ca 0.01 -0.06 0.01 0.00 -2.27 0.00 0.00 64.05 61.73 1i18 n THR 71 Cb 0.17 -1.80 0.32 0.00 -2.10 0.00 0.00 70.33 66.92 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 -3.03 4.75 -0.11 3.42 5.15 -1.26 -4.42 115.26 119.76 1i18 n ASN 72 Ca 0.01 -3.15 -0.13 0.00 -0.60 0.00 0.00 54.58 50.71 1i18 n ASN 72 Cb 0.03 -0.68 -0.03 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 2.75 0.89 -1.68 1.20 3.38 -1.87 -2.93 115.31 117.05 1i18 h LEU 73 Ca 0.14 -0.46 0.02 0.00 0.09 0.00 0.00 57.88 57.67 1i18 h LEU 73 Cb 2.03 -0.25 -0.00 0.00 0.09 0.00 0.00 40.66 42.53 1i18 h LEU 73 CO 0.55 1.16 0.47 1.23 0.09 0.00 0.00 178.44 181.94 1i18 h GLY 74 N 0.63 0.00 2.00 0.83 0.00 -1.69 -0.83 103.07 104.01 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 0.08 0.00 0.00 1.29 0.00 0.00 0.00 176.54 177.91 1i18 h ASP 75 N 0.00 0.00 -3.99 0.19 2.03 -1.82 -3.45 116.42 109.39 1i18 h ASP 75 Ca 0.03 0.00 -0.54 0.00 -0.73 0.00 0.00 57.03 55.79 1i18 h ASP 75 Cb 0.97 0.00 0.12 0.00 -0.83 0.00 0.00 39.33 39.58 1i18 h ASP 75 CO -0.00 0.00 0.70 -0.76 -1.03 0.00 0.00 179.24 178.15 1i18 s LEU 76 N -5.70 4.11 -0.01 0.15 1.43 -0.32 -5.02 118.68 113.33 1i18 s LEU 76 Ca 0.00 2.91 -0.00 0.00 -1.03 0.00 0.00 54.13 56.01 1i18 s LEU 76 Cb 0.10 -3.94 0.00 0.00 0.03 0.00 0.00 46.19 42.38 1i18 s LEU 76 CO 0.46 -1.17 0.01 -0.54 0.23 0.00 0.00 176.35 175.35 1i18 s LYS 77 N -2.45 0.01 0.70 1.70 1.02 -1.26 -5.12 119.74 114.34 1i18 s LYS 77 Ca 0.61 0.03 -0.16 0.00 0.02 0.00 0.00 55.97 56.47 1i18 s LYS 77 Cb -0.43 -0.00 0.02 0.00 -0.52 0.00 0.00 37.83 36.90 1i18 s LYS 77 CO 0.56 -0.01 1.20 0.08 -0.92 0.00 0.00 175.35 176.26 1i18 s VAL 78 N 0.06 2.40 0.00 3.17 1.01 -1.26 -2.14 120.40 123.63 1i18 s VAL 78 Ca -0.00 0.20 0.00 0.00 0.00 0.00 0.00 61.98 62.18 1i18 s VAL 78 Cb -0.01 -2.82 0.00 0.00 0.00 0.00 0.00 36.38 33.55 1i18 s VAL 78 CO -0.00 -0.10 0.00 0.61 0.00 0.00 0.00 175.10 175.61 1i18 n GLY 79 N 0.36 2.71 3.98 4.51 0.00 -0.39 -4.97 105.19 111.40 1i18 n GLY 79 Ca 0.13 0.00 -0.20 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 -1.61 5.37 0.40 1.61 -1.08 -0.91 -4.87 116.67 115.58 1i18 s ASP 80 Ca 0.00 -0.13 0.07 0.00 -0.52 0.00 0.00 52.55 51.97 1i18 s ASP 80 Cb 0.00 -0.80 -0.07 0.00 -1.46 0.00 0.00 42.92 40.60 1i18 s ASP 80 CO 0.00 -1.05 0.08 0.26 0.52 0.00 0.00 175.17 174.99 1i18 s TRP 81 N -2.65 2.56 0.09 -5.34 0.52 -1.26 -0.11 118.94 112.74 1i18 s TRP 81 Ca 0.57 -0.61 0.03 0.00 0.02 0.00 0.00 56.10 56.11 1i18 s TRP 81 Cb -0.10 -1.83 -0.04 0.00 -1.15 0.00 0.00 33.47 30.35 1i18 s TRP 81 CO 0.37 0.34 -0.09 0.54 0.02 0.00 0.00 176.95 178.13 1i18 s VAL 82 N -2.64 0.83 -0.50 4.03 0.11 0.30 -4.86 120.40 117.66 1i18 s VAL 82 Ca 0.38 -1.63 -0.29 0.00 -2.93 0.00 0.00 61.98 57.51 1i18 s VAL 82 Cb 0.06 -1.32 0.03 0.00 -1.53 0.00 0.00 36.38 33.62 1i18 s VAL 82 CO 0.20 -0.61 1.18 0.20 -3.33 0.00 0.00 175.10 172.74 1i18 s ASN 83 N -2.46 6.56 -0.08 3.54 -0.87 -1.26 0.10 114.94 120.47 1i18 s ASN 83 Ca 0.05 0.41 0.01 0.00 -1.57 0.00 0.00 52.86 51.75 1i18 s ASN 83 Cb -0.02 -2.55 -0.03 0.00 -0.02 0.00 0.00 41.25 38.63 1i18 s ASN 83 CO -0.01 -1.33 -0.07 0.68 -2.57 0.00 0.00 177.10 173.80 1i18 s VAL 84 N 4.67 3.64 0.02 1.60 -7.23 0.92 0.31 120.40 124.33 1i18 s VAL 84 Ca 0.48 -0.50 0.03 0.00 -1.81 0.00 0.00 61.98 60.18 1i18 s VAL 84 Cb -0.08 -2.49 -0.02 0.00 0.56 0.00 0.00 36.38 34.35 1i18 s VAL 84 CO 0.31 0.59 -0.09 -0.70 -0.31 0.00 0.00 175.10 174.90 1i18 s GLU 85 N -0.64 0.61 -0.02 4.82 2.12 -0.71 -2.18 118.70 122.69 1i18 s GLU 85 Ca 0.10 -0.54 -0.26 0.00 0.36 0.00 0.00 54.97 54.62 1i18 s GLU 85 Cb -0.11 -0.52 -0.04 0.00 0.26 0.00 0.00 34.13 33.72 1i18 s GLU 85 CO 0.02 0.12 0.83 0.50 -0.54 0.00 0.00 175.26 176.19 1i18 s ARG 86 N -0.91 4.50 0.07 4.30 3.52 -1.26 -1.74 118.95 127.43 1i18 s ARG 86 Ca -0.02 1.14 0.06 0.00 -0.13 0.00 0.00 55.73 56.78 1i18 s ARG 86 Cb -0.06 -3.44 -0.03 0.00 -1.56 0.00 0.00 34.95 29.86 1i18 s ARG 86 CO 0.00 0.05 -0.17 0.00 -0.81 0.00 0.00 175.30 174.37 1i18 s ALA 87 N 0.76 1.48 0.00 6.12 0.00 0.12 -4.94 121.76 125.31 1i18 s ALA 87 Ca 0.44 -1.05 0.07 0.00 0.00 0.00 0.00 51.96 51.41 1i18 s ALA 87 Cb -0.20 -0.21 -0.02 0.00 0.00 0.00 0.00 23.12 22.70 1i18 s ALA 87 CO 0.23 0.28 -0.21 0.00 0.00 0.00 0.00 175.76 176.06 1i18 s ALA 88 N -1.06 1.79 0.25 0.00 0.00 -1.26 -2.62 121.76 118.86 1i18 s ALA 88 Ca 0.03 -0.98 -0.06 0.00 0.00 0.00 0.00 51.96 50.95 1i18 s ALA 88 Cb -0.09 -0.42 0.26 0.00 0.00 0.00 0.00 23.12 22.86 1i18 s ALA 88 CO 0.03 0.43 1.93 0.87 0.00 0.00 0.00 175.76 179.01 1i18 h LYS 89 N 5.35 1.33 -3.06 0.00 1.57 -1.97 -3.46 116.57 116.33 1i18 h LYS 89 Ca -0.41 -0.08 -0.02 0.00 -1.87 0.00 0.00 60.65 58.27 1i18 h LYS 89 Cb 1.14 -0.30 -0.12 0.00 0.08 0.00 0.00 32.23 33.03 1i18 h LYS 89 CO 0.46 0.88 0.17 -0.59 -0.57 0.00 0.00 179.45 179.80 1i18 s PHE 90 N -6.12 -0.49 0.15 -1.35 -0.12 -1.26 -5.18 117.98 103.61 1i18 s PHE 90 Ca -0.13 0.26 -0.17 0.00 -0.05 0.00 0.00 56.93 56.84 1i18 s PHE 90 Cb 0.18 0.51 0.04 0.00 -0.63 0.00 0.00 43.02 43.12 1i18 s PHE 90 CO 0.82 -0.83 0.45 -1.54 -0.05 0.00 0.00 175.22 174.07 1i18 s SER 91 N -2.76 -0.27 0.13 1.98 1.04 -1.26 -5.06 113.70 107.51 1i18 s SER 91 Ca 0.01 -0.35 -0.12 0.00 0.48 0.00 0.00 55.95 55.98 1i18 s SER 91 Cb -0.01 0.51 -0.05 0.00 0.10 0.00 0.00 66.02 66.57 1i18 s SER 91 CO -0.13 -0.92 1.46 0.44 0.98 0.00 0.00 173.24 175.07 1i18 h ASP 92 N 2.29 0.98 -0.19 7.02 3.32 -2.04 -3.41 116.42 124.38 1i18 h ASP 92 Ca -0.33 -0.47 -0.26 0.00 0.02 0.00 0.00 57.03 55.99 1i18 h ASP 92 Cb 1.26 -0.28 -0.17 0.00 0.22 0.00 0.00 39.33 40.36 1i18 h ASP 92 CO 0.43 1.25 -0.51 -0.62 -1.72 0.00 0.00 179.24 178.07 1i18 n GLU 93 N -4.08 1.01 -0.71 3.56 1.02 -1.26 -4.92 120.64 115.26 1i18 n GLU 93 Ca -0.03 -2.07 -0.07 0.00 -0.02 0.00 0.00 57.16 54.97 1i18 n GLU 93 Cb 0.55 -1.10 0.18 0.00 -0.02 0.00 0.00 31.44 31.05 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 0.36 2.18 -0.16 -3.67 5.41 -1.26 -4.64 119.36 117.58 1i18 n ILE 94 Ca 0.08 -1.11 0.24 0.00 1.00 0.00 0.00 62.75 62.96 1i18 n ILE 94 Cb 0.70 -0.53 0.38 0.00 -0.71 0.00 0.00 39.64 39.47 1i18 n ILE 94 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1i18 n GLY 95 N -0.17 -0.71 0.00 7.39 0.00 -1.26 -4.86 105.19 105.58 1i18 n GLY 95 Ca 0.30 0.32 0.00 0.00 0.00 0.00 0.00 46.02 46.64 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 -1.67 0.32 0.00 -0.02 0.00 -1.26 -5.31 105.19 97.25 1i18 n GLY 96 Ca 0.20 -1.87 0.00 0.00 0.00 0.00 0.00 46.02 44.35 1i18 n GLY 96 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93