#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 0.31 0.00 0.00 -0.05 0.00 0.00 56.93 57.19 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 0.13 0.00 -1.72 -4.49 -2.24 -1.26 -4.97 114.28 99.73 1i18 n THR 3 Ca -0.07 0.00 -0.08 0.00 -2.27 0.00 0.00 64.05 61.63 1i18 n THR 3 Cb 0.60 -0.02 -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 -0.35 0.25 3.65 3.38 0.00 -1.26 -4.82 105.19 106.05 1i18 n GLY 4 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 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 -1.96 4.73 0.47 -0.61 1.01 -1.26 -4.77 121.20 118.81 1i18 s ILE 5 Ca 0.00 1.83 -0.21 0.00 0.00 0.00 0.00 60.65 62.27 1i18 s ILE 5 Cb 0.00 -4.24 -0.09 0.00 0.01 0.00 0.00 42.46 38.14 1i18 s ILE 5 CO 0.00 -0.16 1.04 -0.69 0.00 0.00 0.00 174.94 175.13 1i18 s VAL 6 N 3.09 3.79 -0.51 2.92 1.01 -1.26 -4.96 120.40 124.47 1i18 s VAL 6 Ca 0.41 1.17 0.22 0.00 0.00 0.00 0.00 61.98 63.77 1i18 s VAL 6 Cb -0.15 -3.50 -0.24 0.00 0.00 0.00 0.00 36.38 32.49 1i18 s VAL 6 CO 0.07 -0.19 0.76 0.00 0.00 0.00 0.00 175.10 175.74 1i18 n GLN 7 N -0.77 0.34 -4.12 2.72 1.13 -1.26 -4.99 117.38 110.43 1i18 n GLN 7 Ca 0.08 -0.08 -0.10 0.00 -1.94 0.00 0.00 57.00 54.97 1i18 n GLN 7 Cb 0.52 -1.53 -0.10 0.00 0.11 0.00 0.00 30.24 29.24 1i18 n GLN 7 CO 0.00 0.00 0.00 0.20 -1.44 0.00 0.00 177.06 175.82 1i18 s GLY 8 N -3.78 0.93 0.36 1.08 0.00 -0.99 -5.05 107.32 99.87 1i18 s GLY 8 Ca 0.01 -1.40 0.05 0.00 0.00 0.00 0.00 44.72 43.38 1i18 s GLY 8 CO 0.87 -1.29 0.04 -0.51 0.00 0.00 0.00 173.10 172.20 1i18 s THR 9 N -4.04 1.52 0.01 0.90 -4.23 -1.26 0.48 115.64 109.02 1i18 s THR 9 Ca 0.23 -2.00 -0.02 0.00 -1.18 0.00 0.00 61.69 58.72 1i18 s THR 9 Cb 0.07 -2.88 -0.01 0.00 1.34 0.00 0.00 72.50 71.02 1i18 s THR 9 CO 0.02 -0.00 0.02 0.00 -0.54 0.00 0.00 174.62 174.11 1i18 s ALA 10 N -3.06 -0.01 -0.29 3.99 0.00 0.13 -4.13 121.76 118.39 1i18 s ALA 10 Ca 0.36 -0.43 -0.06 0.00 0.00 0.00 0.00 51.96 51.83 1i18 s ALA 10 Cb 0.09 0.12 0.02 0.00 0.00 0.00 0.00 23.12 23.35 1i18 s ALA 10 CO 0.17 -0.16 0.06 0.21 0.00 0.00 0.00 175.76 176.03 1i18 s LYS 11 N -1.34 2.98 0.17 0.00 2.20 -0.90 0.94 119.74 123.79 1i18 s LYS 11 Ca -0.15 -0.93 -0.32 0.00 -0.36 0.00 0.00 55.97 54.22 1i18 s LYS 11 Cb -0.09 -3.32 -0.11 0.00 -1.51 0.00 0.00 37.83 32.80 1i18 s LYS 11 CO -0.00 -0.47 1.77 -0.11 -0.36 0.00 0.00 175.35 176.18 1i18 n LEU 12 N 4.82 4.00 0.00 5.43 7.94 0.92 0.11 117.00 140.23 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 0.47 -1.56 0.00 0.00 0.53 0.00 0.00 43.42 42.86 1i18 n LEU 12 CO 0.31 0.17 -0.29 0.55 -1.11 0.00 0.00 177.39 177.02 1i18 n VAL 13 N 4.29 0.00 -3.83 1.96 3.14 -0.81 -0.72 118.33 122.36 1i18 n VAL 13 Ca 0.17 0.00 -0.12 0.00 -2.96 0.00 0.00 64.34 61.43 1i18 n VAL 13 Cb 0.36 -0.57 -0.12 0.00 -1.06 0.00 0.00 33.84 32.45 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 -2.26 -0.12 -0.13 6.55 0.15 -1.12 -4.83 113.70 111.94 1i18 s SER 14 Ca 0.00 0.21 -0.02 0.00 0.70 0.00 0.00 55.95 56.84 1i18 s SER 14 Cb 0.00 0.30 -0.03 0.00 -1.71 0.00 0.00 66.02 64.58 1i18 s SER 14 CO 0.00 -0.12 -0.06 -0.63 1.20 0.00 0.00 173.24 173.64 1i18 s ILE 15 N -0.21 3.74 -0.28 6.45 1.01 -1.26 -0.58 121.20 130.07 1i18 s ILE 15 Ca -0.03 -0.43 -0.06 0.00 0.00 0.00 0.00 60.65 60.14 1i18 s ILE 15 Cb -0.02 -2.60 0.01 0.00 0.01 0.00 0.00 42.46 39.86 1i18 s ILE 15 CO 0.00 0.53 0.05 -1.81 0.00 0.00 0.00 174.94 173.71 1i18 s ASP 16 N 0.01 4.95 -0.40 3.58 1.01 0.22 -4.97 116.67 121.08 1i18 s ASP 16 Ca -0.00 -0.74 -0.13 0.00 0.71 0.00 0.00 52.55 52.39 1i18 s ASP 16 Cb -0.13 -1.83 0.03 0.00 1.01 0.00 0.00 42.92 41.99 1i18 s ASP 16 CO 0.03 -0.17 0.25 -1.61 0.21 0.00 0.00 175.17 173.88 1i18 s GLU 17 N 1.46 2.87 -0.14 8.23 2.02 -1.26 0.12 118.70 132.00 1i18 s GLU 17 Ca 0.02 -1.09 -0.07 0.00 0.02 0.00 0.00 54.97 53.85 1i18 s GLU 17 Cb -0.17 -3.85 -0.04 0.00 0.10 0.00 0.00 34.13 30.17 1i18 s GLU 17 CO 0.01 -0.75 0.10 0.15 0.02 0.00 0.00 175.26 174.79 1i18 s LYS 18 N 1.60 3.64 0.46 1.61 1.02 0.19 -4.95 119.74 123.30 1i18 s LYS 18 Ca 0.03 -0.23 0.22 0.00 0.02 0.00 0.00 55.97 56.01 1i18 s LYS 18 Cb -0.20 -3.19 1.18 0.00 -0.52 0.00 0.00 37.83 35.11 1i18 s LYS 18 CO 0.08 0.57 1.62 -1.00 -0.92 0.00 0.00 175.35 175.70 1i18 h PRO 19 N 5.69 0.00 0.00 -1.68 0.13 -2.02 0.79 132.00 134.91 1i18 h PRO 19 Ca -0.48 0.00 -0.21 0.00 -0.87 0.00 0.00 66.00 64.44 1i18 h PRO 19 Cb 1.20 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.29 1i18 h PRO 19 CO 0.64 0.00 -2.09 0.09 -0.23 0.00 0.00 178.00 176.41 1i18 n ASN 20 N -2.43 0.68 -3.59 1.44 3.02 -1.26 -5.02 115.26 108.10 1i18 n ASN 20 Ca -0.01 0.00 -0.16 0.00 -0.03 0.00 0.00 54.58 54.37 1i18 n ASN 20 Cb 0.29 1.25 -0.07 0.00 -0.61 0.00 0.00 39.78 40.64 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 -2.73 -0.50 0.05 3.10 0.08 0.27 -4.90 117.98 113.35 1i18 s PHE 21 Ca -0.08 0.84 -0.14 0.00 0.12 0.00 0.00 56.93 57.66 1i18 s PHE 21 Cb 0.08 0.31 -0.06 0.00 -0.57 0.00 0.00 43.02 42.78 1i18 s PHE 21 CO 0.74 -0.55 0.45 0.50 -0.10 0.00 0.00 175.22 176.27 1i18 s ARG 22 N -1.30 3.94 -0.01 0.44 3.52 -0.30 -0.64 118.95 124.60 1i18 s ARG 22 Ca -0.11 0.43 0.04 0.00 -0.13 0.00 0.00 55.73 55.96 1i18 s ARG 22 Cb -0.02 -3.14 -0.01 0.00 -1.56 0.00 0.00 34.95 30.23 1i18 s ARG 22 CO 0.08 0.63 -0.13 0.99 -0.81 0.00 0.00 175.30 176.05 1i18 s THR 23 N -1.21 1.03 0.01 4.11 2.01 0.33 0.04 115.64 121.97 1i18 s THR 23 Ca 0.28 -0.56 0.04 0.00 0.31 0.00 0.00 61.69 61.77 1i18 s THR 23 Cb -0.16 -0.86 -0.01 0.00 0.01 0.00 0.00 72.50 71.47 1i18 s THR 23 CO 0.16 0.29 -0.13 -1.00 -0.69 0.00 0.00 174.62 173.25 1i18 s HIS 24 N -0.31 1.18 -0.07 4.92 3.76 -0.24 0.72 115.29 125.25 1i18 s HIS 24 Ca 0.05 -0.28 0.05 0.00 -0.15 0.00 0.00 55.06 54.74 1i18 s HIS 24 Cb -0.05 -0.74 -0.01 0.00 1.11 0.00 0.00 32.58 32.89 1i18 s HIS 24 CO -0.00 0.00 -0.24 0.08 -0.85 0.00 0.00 174.74 173.73 1i18 s VAL 25 N -0.54 2.11 0.42 -0.90 1.01 0.25 0.13 120.40 122.88 1i18 s VAL 25 Ca 0.03 -1.04 0.07 0.00 0.00 0.00 0.00 61.98 61.04 1i18 s VAL 25 Cb -0.06 -1.77 -0.06 0.00 0.00 0.00 0.00 36.38 34.48 1i18 s VAL 25 CO 0.00 0.57 0.10 0.68 0.00 0.00 0.00 175.10 176.45 1i18 s VAL 26 N -0.07 2.08 -0.31 2.92 -7.23 -0.59 -1.92 120.40 115.28 1i18 s VAL 26 Ca -0.06 -1.84 -0.10 0.00 -1.81 0.00 0.00 61.98 58.16 1i18 s VAL 26 Cb -0.14 -2.92 -0.02 0.00 0.56 0.00 0.00 36.38 33.85 1i18 s VAL 26 CO 0.05 0.00 0.17 -0.70 -0.31 0.00 0.00 175.10 174.31 1i18 s GLU 27 N -3.83 3.50 -0.19 4.82 2.12 0.31 -0.86 118.70 124.56 1i18 s GLU 27 Ca 0.36 -0.61 -0.29 0.00 0.36 0.00 0.00 54.97 54.79 1i18 s GLU 27 Cb 0.06 -3.62 0.00 0.00 0.26 0.00 0.00 34.13 30.83 1i18 s GLU 27 CO 0.19 -0.37 1.01 -1.17 -0.54 0.00 0.00 175.26 174.38 1i18 s LEU 28 N 1.67 4.14 1.38 2.70 2.96 -0.31 -2.11 118.68 129.11 1i18 s LEU 28 Ca 0.06 1.39 -0.22 0.00 -0.22 0.00 0.00 54.13 55.13 1i18 s LEU 28 Cb -0.17 -3.50 0.35 0.00 0.50 0.00 0.00 46.19 43.37 1i18 s LEU 28 CO 0.08 -0.59 0.97 -2.16 -1.32 0.00 0.00 176.35 173.33 1i18 s PRO 29 N 2.81 -2.63 0.25 0.98 0.04 -1.26 -4.42 135.00 130.76 1i18 s PRO 29 Ca 0.44 0.06 -0.06 0.00 0.04 0.00 0.00 61.00 61.48 1i18 s PRO 29 Cb -0.16 -1.42 0.26 0.00 0.04 0.00 0.00 34.50 33.22 1i18 s PRO 29 CO 0.10 -4.66 1.92 -0.44 0.04 0.00 0.00 177.00 173.95 1i18 h ASP 30 N -3.27 1.14 -0.02 6.66 3.32 -1.95 0.23 116.42 122.53 1i18 h ASP 30 Ca -0.43 -0.04 0.00 0.00 0.02 0.00 0.00 57.03 56.58 1i18 h ASP 30 Cb 1.33 -0.29 0.00 0.00 0.22 0.00 0.00 39.33 40.59 1i18 h ASP 30 CO 0.28 0.85 0.00 0.00 -1.72 0.00 0.00 179.24 178.65 1i18 n HIS 31 N -4.37 0.01 0.39 4.55 1.44 -1.26 -3.43 115.22 112.55 1i18 n HIS 31 Ca 0.11 -0.01 0.06 0.00 -2.01 0.00 0.00 57.72 55.87 1i18 n HIS 31 Cb 0.03 0.00 -0.07 0.00 0.12 0.00 0.00 29.99 30.07 1i18 n HIS 31 CO 0.00 0.00 0.00 -1.33 -2.81 0.00 0.00 176.34 172.20 1i18 n MET 32 N 0.21 2.39 0.13 -1.40 2.81 -0.94 -4.43 117.12 115.88 1i18 n MET 32 Ca 0.19 -0.03 -0.00 0.00 -1.81 0.00 0.00 57.70 56.04 1i18 n MET 32 Cb 0.36 -1.11 0.26 0.00 -0.71 0.00 0.00 33.22 32.02 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 0.14 -9.06 4.03 3.38 -0.98 -3.36 115.31 109.46 1i18 h LEU 33 Ca 0.00 -0.06 -0.61 0.00 0.09 0.00 0.00 57.88 57.30 1i18 h LEU 33 Cb 0.35 -0.04 -0.12 0.00 0.09 0.00 0.00 40.66 40.94 1i18 h LEU 33 CO 0.00 0.55 -0.16 -0.62 0.09 0.00 0.00 178.44 178.30 1i18 s ASP 34 N -6.89 6.40 0.00 -0.43 -1.08 -1.26 -4.35 116.67 109.06 1i18 s ASP 34 Ca -0.04 0.48 0.00 0.00 -0.52 0.00 0.00 52.55 52.47 1i18 s ASP 34 Cb 0.14 -2.24 0.00 0.00 -1.46 0.00 0.00 42.92 39.36 1i18 s ASP 34 CO 0.76 -0.15 0.00 0.61 0.52 0.00 0.00 175.17 176.90 1i18 n GLY 35 N 4.19 3.21 3.77 2.66 0.00 -1.26 -5.02 105.19 112.74 1i18 n GLY 35 Ca -0.07 -0.88 -0.41 0.00 0.00 0.00 0.00 46.02 44.66 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 4.43 0.21 0.99 0.20 -1.26 -5.02 118.68 118.23 1i18 s LEU 36 Ca 0.00 2.68 -0.09 0.00 0.69 0.00 0.00 54.13 57.42 1i18 s LEU 36 Cb 0.00 -3.65 -0.01 0.00 -0.43 0.00 0.00 46.19 42.09 1i18 s LEU 36 CO 0.00 -0.53 0.33 -1.83 -0.29 0.00 0.00 176.35 174.03 1i18 s GLU 37 N -1.80 1.33 0.66 1.98 -1.05 -1.26 -5.01 118.70 113.55 1i18 s GLU 37 Ca 0.49 -1.32 -0.17 0.00 -0.15 0.00 0.00 54.97 53.81 1i18 s GLU 37 Cb -0.40 0.39 -0.00 0.00 -0.44 0.00 0.00 34.13 33.68 1i18 s GLU 37 CO 0.53 -0.51 1.22 0.95 0.95 0.00 0.00 175.26 178.40 1i18 s THR 38 N -4.04 2.40 0.00 1.83 -4.23 -1.26 -1.55 115.64 108.78 1i18 s THR 38 Ca 0.25 0.22 0.00 0.00 -1.18 0.00 0.00 61.69 60.99 1i18 s THR 38 Cb 0.03 -2.97 0.00 0.00 1.34 0.00 0.00 72.50 70.90 1i18 s THR 38 CO 0.07 -0.07 0.00 0.61 -0.54 0.00 0.00 174.62 174.69 1i18 n GLY 39 N 0.52 0.84 3.87 3.99 0.00 -0.51 -4.90 105.19 109.01 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 -3.29 3.10 -0.29 4.61 0.00 -0.60 -4.63 121.76 120.65 1i18 s ALA 40 Ca 0.00 -0.06 -0.10 0.00 0.00 0.00 0.00 51.96 51.80 1i18 s ALA 40 Cb 0.00 -3.08 -0.02 0.00 0.00 0.00 0.00 23.12 20.01 1i18 s ALA 40 CO 0.00 -0.64 0.15 -1.54 0.00 0.00 0.00 175.76 173.73 1i18 s SER 41 N -4.05 5.63 -0.20 0.00 1.04 -1.15 -0.78 113.70 114.19 1i18 s SER 41 Ca 0.55 -0.33 -0.09 0.00 0.48 0.00 0.00 55.95 56.57 1i18 s SER 41 Cb -0.11 -2.03 -0.04 0.00 0.10 0.00 0.00 66.02 63.94 1i18 s SER 41 CO 0.51 -0.13 0.10 -0.69 0.98 0.00 0.00 173.24 174.01 1i18 s VAL 42 N 1.66 5.00 -0.27 5.02 1.01 0.10 -0.30 120.40 132.62 1i18 s VAL 42 Ca 0.06 0.05 -0.17 0.00 0.00 0.00 0.00 61.98 61.91 1i18 s VAL 42 Cb -0.16 -3.28 -0.03 0.00 0.00 0.00 0.00 36.38 32.91 1i18 s VAL 42 CO 0.07 0.42 0.50 0.00 0.00 0.00 0.00 175.10 176.09 1i18 s ALA 43 N 0.59 3.58 -0.61 5.51 0.00 -0.52 -1.23 121.76 129.08 1i18 s ALA 43 Ca 0.05 -0.66 -0.23 0.00 0.00 0.00 0.00 51.96 51.12 1i18 s ALA 43 Cb -0.12 -2.87 0.06 0.00 0.00 0.00 0.00 23.12 20.18 1i18 s ALA 43 CO 0.01 -0.76 0.94 -1.01 0.00 0.00 0.00 175.76 174.94 1i18 s HIS 44 N 2.29 2.73 0.00 0.00 3.76 -0.33 -1.73 115.29 122.01 1i18 s HIS 44 Ca 0.20 -0.33 0.00 0.00 -0.15 0.00 0.00 55.06 54.78 1i18 s HIS 44 Cb -0.16 -4.16 0.00 0.00 1.11 0.00 0.00 32.58 29.37 1i18 s HIS 44 CO 0.09 -1.50 0.00 -1.71 -0.85 0.00 0.00 174.74 170.77 1i18 n ASN 45 N 7.55 -3.70 0.00 1.40 2.85 0.91 -2.18 115.26 122.09 1i18 n ASN 45 Ca -0.02 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.45 1i18 n ASN 45 Cb 0.46 -3.07 0.00 0.00 1.24 0.00 0.00 39.78 38.41 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 -0.10 0.24 3.45 8.20 0.00 -1.24 -4.94 105.19 110.80 1i18 n GLY 46 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 1i18 n GLY 46 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1i18 s LEU 49 N 1.02 1.30 0.32 0.00 2.34 -0.36 -4.93 118.68 118.36 1i18 s LEU 49 Ca 0.58 -0.29 0.02 0.00 0.06 0.00 0.00 54.13 54.50 1i18 s LEU 49 Cb -0.29 0.99 -0.03 0.00 -0.56 0.00 0.00 46.19 46.29 1i18 s LEU 49 CO 0.29 -0.53 0.50 -0.89 -1.06 0.00 0.00 176.35 174.66 1i18 s THR 50 N -2.32 5.12 -0.36 5.48 2.01 -1.26 0.01 115.64 124.32 1i18 s THR 50 Ca -0.07 -0.60 -0.27 0.00 0.31 0.00 0.00 61.69 61.06 1i18 s THR 50 Cb -0.02 -3.85 0.02 0.00 0.01 0.00 0.00 72.50 68.65 1i18 s THR 50 CO -0.02 -0.50 1.00 -0.69 -0.69 0.00 0.00 174.62 173.72 1i18 s VAL 51 N -2.23 4.52 0.13 3.82 1.01 0.04 -2.47 120.40 125.22 1i18 s VAL 51 Ca 0.39 1.41 -0.11 0.00 0.00 0.00 0.00 61.98 63.66 1i18 s VAL 51 Cb -0.09 -4.39 -0.08 0.00 0.00 0.00 0.00 36.38 31.82 1i18 s VAL 51 CO 0.34 -0.56 1.42 0.71 0.00 0.00 0.00 175.10 177.01 1i18 h THR 52 N 5.83 1.27 -1.98 3.92 1.35 -0.57 -1.34 112.91 121.39 1i18 h THR 52 Ca -0.22 -1.69 0.06 0.00 -0.55 0.00 0.00 66.41 64.01 1i18 h THR 52 Cb 1.07 1.56 -0.19 0.00 -1.73 0.00 0.00 68.15 68.86 1i18 h THR 52 CO 1.02 0.56 0.45 -0.70 -0.25 0.00 0.00 175.52 176.59 1i18 s GLU 53 N -4.20 0.80 -0.12 4.72 2.12 -0.99 -4.82 118.70 116.20 1i18 s GLU 53 Ca -0.11 -0.03 -0.03 0.00 0.36 0.00 0.00 54.97 55.16 1i18 s GLU 53 Cb 0.10 0.37 -0.03 0.00 0.26 0.00 0.00 34.13 34.83 1i18 s GLU 53 CO 0.89 -0.29 -0.02 0.42 -0.54 0.00 0.00 175.26 175.71 1i18 s ILE 54 N -2.00 4.04 -0.87 -3.70 1.01 -1.26 0.15 121.20 118.57 1i18 s ILE 54 Ca -0.01 -0.33 0.01 0.00 0.00 0.00 0.00 60.65 60.33 1i18 s ILE 54 Cb -0.01 -2.73 0.30 0.00 0.01 0.00 0.00 42.46 40.03 1i18 s ILE 54 CO -0.02 0.55 1.27 0.59 0.00 0.00 0.00 174.94 177.33 1i18 n ASN 55 N 2.86 5.59 0.00 3.58 3.02 0.63 -4.96 115.26 125.98 1i18 n ASN 55 Ca -0.18 -3.53 0.00 0.00 -0.03 0.00 0.00 54.58 50.84 1i18 n ASN 55 Cb 0.53 -0.97 0.00 0.00 -0.61 0.00 0.00 39.78 38.73 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 0.63 2.39 0.23 7.41 0.00 -1.26 -2.05 105.19 112.53 1i18 n GLY 56 Ca 0.32 -0.25 0.12 0.00 0.00 0.00 0.00 46.02 46.21 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 -4.31 1.61 -1.07 -1.94 -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 0.02 0.38 -1.00 0.07 0.00 0.00 177.43 176.90 1i18 s HIS 58 N -3.28 3.26 -0.04 4.14 3.76 -0.87 -1.16 115.29 121.10 1i18 s HIS 58 Ca 0.06 1.40 -0.02 0.00 -0.15 0.00 0.00 55.06 56.35 1i18 s HIS 58 Cb 0.06 -2.85 0.03 0.00 1.11 0.00 0.00 32.58 30.93 1i18 s HIS 58 CO 0.65 -1.01 0.07 0.08 -0.85 0.00 0.00 174.74 173.69 1i18 s VAL 59 N -2.98 -0.12 -0.02 -0.90 1.01 -0.04 -0.27 120.40 117.09 1i18 s VAL 59 Ca 0.58 0.35 -0.22 0.00 0.00 0.00 0.00 61.98 62.69 1i18 s VAL 59 Cb -0.13 -0.16 -0.05 0.00 0.00 0.00 0.00 36.38 36.04 1i18 s VAL 59 CO 0.51 0.15 0.65 -0.55 0.00 0.00 0.00 175.10 175.86 1i18 s SER 60 N 1.86 7.02 0.17 3.32 0.15 0.12 -1.55 113.70 124.79 1i18 s SER 60 Ca 0.00 1.21 0.08 0.00 0.70 0.00 0.00 55.95 57.95 1i18 s SER 60 Cb -0.12 -2.40 -0.04 0.00 -1.71 0.00 0.00 66.02 61.75 1i18 s SER 60 CO -0.04 0.02 -0.17 0.72 1.20 0.00 0.00 173.24 174.98 1i18 s PHE 61 N 0.14 1.74 0.25 3.44 -0.71 0.34 0.17 117.98 123.34 1i18 s PHE 61 Ca 0.34 -0.50 -0.09 0.00 -1.04 0.00 0.00 56.93 55.64 1i18 s PHE 61 Cb -0.18 -0.86 -0.07 0.00 -1.21 0.00 0.00 43.02 40.70 1i18 s PHE 61 CO 0.18 0.31 0.56 0.16 -1.34 0.00 0.00 175.22 175.10 1i18 s ASP 62 N -2.75 6.59 -0.30 1.98 -4.77 -1.03 -1.08 116.67 115.30 1i18 s ASP 62 Ca 0.16 0.90 -0.02 0.00 -3.30 0.00 0.00 52.55 50.28 1i18 s ASP 62 Cb -0.05 -2.22 0.18 0.00 -1.09 0.00 0.00 42.92 39.75 1i18 s ASP 62 CO 0.06 -0.12 0.60 -0.76 0.70 0.00 0.00 175.17 175.66 1i18 s LEU 63 N -3.02 -1.34 0.34 2.11 1.43 0.11 -4.67 118.68 113.64 1i18 s LEU 63 Ca 0.47 0.97 -0.29 0.00 -1.03 0.00 0.00 54.13 54.26 1i18 s LEU 63 Cb -0.11 2.17 -0.10 0.00 0.03 0.00 0.00 46.19 48.18 1i18 s LEU 63 CO 0.23 -0.25 1.33 -0.04 0.23 0.00 0.00 176.35 177.85 1i18 s MET 64 N 2.86 4.33 0.09 1.70 -1.94 -1.26 -1.15 119.30 123.93 1i18 s MET 64 Ca 0.17 2.26 -0.23 0.00 -1.71 0.00 0.00 55.69 56.18 1i18 s MET 64 Cb -0.15 -3.06 -0.14 0.00 2.01 0.00 0.00 34.83 33.50 1i18 s MET 64 CO -0.21 -0.23 1.74 -0.22 -0.01 0.00 0.00 175.02 176.09 1i18 h LYS 65 N 3.33 0.03 -0.68 2.03 1.63 -1.90 1.35 116.57 122.36 1i18 h LYS 65 Ca -0.49 -0.00 -0.08 0.00 -0.85 0.00 0.00 60.65 59.23 1i18 h LYS 65 Cb 1.23 -0.01 -0.03 0.00 -0.60 0.00 0.00 32.23 32.83 1i18 h LYS 65 CO 0.65 0.02 0.11 1.49 -3.45 0.00 0.00 179.45 178.27 1i18 h GLU 66 N 0.02 1.13 -0.98 1.90 4.81 -1.99 -0.84 114.58 118.63 1i18 h GLU 66 Ca 0.01 -0.30 0.01 0.00 -0.13 0.00 0.00 59.36 58.94 1i18 h GLU 66 Cb 0.00 -0.13 -0.05 0.00 0.63 0.00 0.00 28.75 29.20 1i18 h GLU 66 CO -0.00 1.03 0.64 1.15 -0.73 0.00 0.00 179.01 181.10 1i18 h THR 67 N 1.05 1.25 -0.65 0.32 2.02 -1.81 0.17 112.91 115.27 1i18 h THR 67 Ca 0.21 -0.46 0.01 0.00 0.77 0.00 0.00 66.41 66.93 1i18 h THR 67 Cb 0.45 -0.18 -0.03 0.00 -1.74 0.00 0.00 68.15 66.64 1i18 h THR 67 CO 0.01 0.24 0.43 0.25 0.37 0.00 0.00 175.52 176.83 1i18 h LEU 68 N 1.33 0.74 -0.49 2.58 5.85 0.29 0.14 115.31 125.75 1i18 h LEU 68 Ca 0.36 -0.02 -0.13 0.00 0.84 0.00 0.00 57.88 58.93 1i18 h LEU 68 Cb -0.15 -0.19 -0.01 0.00 0.37 0.00 0.00 40.66 40.68 1i18 h LEU 68 CO -0.08 0.54 -0.21 -0.09 -0.34 0.00 0.00 178.44 178.26 1i18 h ARG 69 N 0.88 1.01 -0.47 1.25 2.43 -0.46 -2.76 114.38 116.26 1i18 h ARG 69 Ca 0.24 -0.43 -0.05 0.00 -0.81 0.00 0.00 59.98 58.93 1i18 h ARG 69 Cb -0.10 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 29.40 1i18 h ARG 69 CO -0.05 1.11 0.10 0.97 -1.51 0.00 0.00 179.97 180.58 1i18 h ILE 70 N 0.87 1.24 -3.66 1.20 2.10 0.02 -3.43 117.51 115.85 1i18 h ILE 70 Ca 0.11 -0.87 -0.21 0.00 1.08 0.00 0.00 64.86 64.97 1i18 h ILE 70 Cb 0.79 0.90 0.06 0.00 -1.09 0.00 0.00 36.82 37.49 1i18 h ILE 70 CO 0.07 0.31 0.12 0.35 -1.08 0.00 0.00 178.15 177.92 1i18 n THR 71 N -4.46 0.00 -0.87 2.19 -2.24 0.44 -4.96 114.28 104.37 1i18 n THR 71 Ca 0.01 -0.62 -0.01 0.00 -2.27 0.00 0.00 64.05 61.16 1i18 n THR 71 Cb 0.23 -1.43 0.33 0.00 -2.10 0.00 0.00 70.33 67.36 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 -3.16 5.03 -0.15 3.42 5.15 -1.26 -4.34 115.26 119.95 1i18 n ASN 72 Ca 0.08 -3.05 -0.12 0.00 -0.60 0.00 0.00 54.58 50.89 1i18 n ASN 72 Cb 0.28 -0.71 -0.01 0.00 -0.53 0.00 0.00 39.78 38.81 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 3.06 1.03 -1.74 1.20 3.38 -1.87 -2.88 115.31 117.49 1i18 h LEU 73 Ca 0.16 -0.42 0.11 0.00 0.09 0.00 0.00 57.88 57.82 1i18 h LEU 73 Cb 2.13 -0.29 -0.01 0.00 0.09 0.00 0.00 40.66 42.58 1i18 h LEU 73 CO 0.62 1.22 0.56 1.23 0.09 0.00 0.00 178.44 182.16 1i18 h GLY 74 N 0.84 0.00 2.00 0.83 0.00 -1.68 0.26 103.07 105.31 1i18 h GLY 74 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.42 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 -3.95 0.19 2.03 -1.81 -3.43 116.42 109.44 1i18 h ASP 75 Ca 0.18 0.00 -0.53 0.00 -0.73 0.00 0.00 57.03 55.94 1i18 h ASP 75 Cb 1.30 0.00 0.10 0.00 -0.83 0.00 0.00 39.33 39.89 1i18 h ASP 75 CO -0.00 0.00 0.66 -0.76 -1.03 0.00 0.00 179.24 178.11 1i18 s LEU 76 N -5.53 4.22 -0.02 0.15 1.43 0.08 -5.03 118.68 113.97 1i18 s LEU 76 Ca -0.03 2.79 -0.05 0.00 -1.03 0.00 0.00 54.13 55.81 1i18 s LEU 76 Cb 0.10 -3.86 0.00 0.00 0.03 0.00 0.00 46.19 42.47 1i18 s LEU 76 CO 0.36 -0.92 0.11 -0.54 0.23 0.00 0.00 176.35 175.59 1i18 s LYS 77 N -2.24 0.29 0.60 1.70 1.02 -1.26 -5.11 119.74 114.74 1i18 s LYS 77 Ca 0.57 -0.13 -0.19 0.00 0.02 0.00 0.00 55.97 56.24 1i18 s LYS 77 Cb -0.41 0.12 -0.03 0.00 -0.52 0.00 0.00 37.83 36.99 1i18 s LYS 77 CO 0.53 -0.06 1.22 0.08 -0.92 0.00 0.00 175.35 176.21 1i18 s VAL 78 N -0.65 2.54 0.00 3.17 1.01 -1.26 -1.81 120.40 123.40 1i18 s VAL 78 Ca -0.07 0.34 0.00 0.00 0.00 0.00 0.00 61.98 62.24 1i18 s VAL 78 Cb -0.04 -3.14 0.00 0.00 0.00 0.00 0.00 36.38 33.20 1i18 s VAL 78 CO 0.01 -0.07 0.00 0.61 0.00 0.00 0.00 175.10 175.64 1i18 n GLY 79 N 0.57 2.31 3.96 4.51 0.00 0.10 -4.97 105.19 111.67 1i18 n GLY 79 Ca 0.14 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.93 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 -2.40 5.98 0.18 1.61 -1.08 -0.75 -4.85 116.67 115.36 1i18 s ASP 80 Ca 0.00 0.26 0.08 0.00 -0.52 0.00 0.00 52.55 52.37 1i18 s ASP 80 Cb 0.00 -1.63 -0.04 0.00 -1.46 0.00 0.00 42.92 39.79 1i18 s ASP 80 CO 0.00 -0.54 -0.06 0.26 0.52 0.00 0.00 175.17 175.34 1i18 s TRP 81 N -2.43 2.70 0.18 -5.34 0.52 -1.26 -0.06 118.94 113.25 1i18 s TRP 81 Ca 0.45 -0.20 0.11 0.00 0.02 0.00 0.00 56.10 56.49 1i18 s TRP 81 Cb -0.10 -1.31 -0.04 0.00 -1.15 0.00 0.00 33.47 30.87 1i18 s TRP 81 CO 0.36 0.52 -0.25 0.54 0.02 0.00 0.00 176.95 178.14 1i18 s VAL 82 N -1.75 2.33 -0.52 4.03 0.11 0.27 -4.88 120.40 119.99 1i18 s VAL 82 Ca 0.26 -1.96 -0.28 0.00 -2.93 0.00 0.00 61.98 57.07 1i18 s VAL 82 Cb -0.09 -2.09 0.02 0.00 -1.53 0.00 0.00 36.38 32.69 1i18 s VAL 82 CO 0.16 -0.06 1.30 0.20 -3.33 0.00 0.00 175.10 173.38 1i18 s ASN 83 N -2.50 6.35 -0.08 3.54 0.02 -1.26 0.21 114.94 121.22 1i18 s ASN 83 Ca 0.19 0.38 -0.00 0.00 -1.02 0.00 0.00 52.86 52.41 1i18 s ASN 83 Cb -0.08 -2.55 -0.03 0.00 0.02 0.00 0.00 41.25 38.61 1i18 s ASN 83 CO 0.09 -1.51 -0.05 0.68 0.02 0.00 0.00 177.10 176.33 1i18 s VAL 84 N 5.33 3.88 -0.01 1.60 -7.23 0.18 0.31 120.40 124.46 1i18 s VAL 84 Ca 0.51 -0.41 0.03 0.00 -1.81 0.00 0.00 61.98 60.31 1i18 s VAL 84 Cb -0.10 -2.61 -0.01 0.00 0.56 0.00 0.00 36.38 34.23 1i18 s VAL 84 CO 0.28 0.59 -0.11 -0.70 -0.31 0.00 0.00 175.10 174.85 1i18 s GLU 85 N -0.70 0.91 0.07 4.82 2.12 -0.71 -2.34 118.70 122.88 1i18 s GLU 85 Ca 0.11 -0.39 -0.29 0.00 0.36 0.00 0.00 54.97 54.76 1i18 s GLU 85 Cb -0.11 -0.88 -0.05 0.00 0.26 0.00 0.00 34.13 33.35 1i18 s GLU 85 CO 0.02 0.23 0.91 0.50 -0.54 0.00 0.00 175.26 176.37 1i18 s ARG 86 N -0.22 4.62 0.05 4.30 3.52 -1.26 -1.44 118.95 128.51 1i18 s ARG 86 Ca 0.04 1.33 0.05 0.00 -0.13 0.00 0.00 55.73 57.02 1i18 s ARG 86 Cb -0.05 -3.39 -0.02 0.00 -1.56 0.00 0.00 34.95 29.93 1i18 s ARG 86 CO -0.00 0.18 -0.14 0.00 -0.81 0.00 0.00 175.30 174.53 1i18 s ALA 87 N 0.19 1.13 0.00 6.12 0.00 0.58 -4.94 121.76 124.85 1i18 s ALA 87 Ca 0.45 -0.87 0.00 0.00 0.00 0.00 0.00 51.96 51.54 1i18 s ALA 87 Cb -0.22 -0.14 0.00 0.00 0.00 0.00 0.00 23.12 22.76 1i18 s ALA 87 CO 0.27 0.19 0.20 0.00 0.00 0.00 0.00 175.76 176.42 1i18 n ALA 88 N 1.68 0.91 -1.60 0.00 0.00 -1.26 -2.94 120.51 117.30 1i18 n ALA 88 Ca -0.19 -0.20 -0.21 0.00 0.00 0.00 0.00 53.44 52.84 1i18 n ALA 88 Cb 0.55 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.91 1i18 n ALA 88 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1i18 n LYS 89 N 0.00 -1.47 -3.62 0.00 5.02 -1.26 -4.94 118.16 111.90 1i18 n LYS 89 Ca 0.00 1.23 -0.11 0.00 -2.02 0.00 0.00 58.31 57.41 1i18 n LYS 89 Cb 0.48 -5.62 -0.04 0.00 -0.02 0.00 0.00 35.03 29.82 1i18 n LYS 89 CO 0.00 0.00 0.00 -0.59 -0.52 0.00 0.00 177.40 176.29 1i18 s PHE 90 N -2.75 -0.23 0.01 2.13 -0.12 -1.26 -5.17 117.98 110.59 1i18 s PHE 90 Ca 0.00 -0.06 -0.03 0.00 -0.05 0.00 0.00 56.93 56.79 1i18 s PHE 90 Cb 0.00 0.28 -0.01 0.00 -0.63 0.00 0.00 43.02 42.66 1i18 s PHE 90 CO 0.00 -0.70 0.03 -1.12 -0.05 0.00 0.00 175.22 173.38 1i18 s SER 91 N -2.75 0.16 0.04 1.98 0.01 -1.26 -5.06 113.70 106.83 1i18 s SER 91 Ca 0.02 -0.40 -0.20 0.00 1.31 0.00 0.00 55.95 56.68 1i18 s SER 91 Cb 0.01 0.14 -0.14 0.00 0.21 0.00 0.00 66.02 66.25 1i18 s SER 91 CO -0.11 -0.33 1.35 -0.78 0.41 0.00 0.00 173.24 173.77 1i18 h ASP 92 N 4.48 0.41 -0.18 2.44 1.82 -2.04 -3.41 116.42 119.93 1i18 h ASP 92 Ca -0.32 -0.48 -0.25 0.00 -0.39 0.00 0.00 57.03 55.59 1i18 h ASP 92 Cb 1.20 -0.12 -0.18 0.00 0.68 0.00 0.00 39.33 40.91 1i18 h ASP 92 CO 0.41 0.81 -0.49 -0.62 -1.61 0.00 0.00 179.24 177.74 1i18 n GLU 93 N -4.53 1.12 -0.11 0.28 1.02 -1.26 -4.97 120.64 112.20 1i18 n GLU 93 Ca -0.06 -2.05 -0.16 0.00 -0.02 0.00 0.00 57.16 54.86 1i18 n GLU 93 Cb 0.37 -0.56 -0.13 0.00 -0.02 0.00 0.00 31.44 31.10 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 -0.18 1.50 -3.60 -3.67 2.08 -1.26 -5.03 119.36 109.20 1i18 n ILE 94 Ca 0.03 -0.64 -0.21 0.00 0.56 0.00 0.00 62.75 62.49 1i18 n ILE 94 Cb 0.79 -1.25 0.01 0.00 -0.75 0.00 0.00 39.64 38.44 1i18 n ILE 94 CO 0.00 0.00 0.00 0.61 0.56 0.00 0.00 176.55 177.72 1i18 n GLY 95 N 2.12 -1.21 0.00 7.39 0.00 -1.26 -4.93 105.19 107.30 1i18 n GLY 95 Ca -0.42 0.53 0.00 0.00 0.00 0.00 0.00 46.02 46.13 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 -1.72 0.50 3.59 -0.02 0.00 -1.26 -5.24 105.19 101.04 1i18 n GLY 96 Ca -0.19 -0.82 0.00 0.00 0.00 0.00 0.00 46.02 45.02 1i18 n GLY 96 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89