#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jbi s ALA 2 N 0.00 0.48 1.18 1.79 0.00 -1.26 -5.12 121.76 118.83 1jbi s ALA 2 Ca 0.00 -0.11 -0.16 0.00 0.00 0.00 0.00 51.96 51.69 1jbi s ALA 2 Cb 0.00 -0.81 0.27 0.00 0.00 0.00 0.00 23.12 22.58 1jbi s ALA 2 CO 0.00 -0.72 1.05 -1.25 0.00 0.00 0.00 175.76 174.84 1jbi s PRO 3 N 2.08 -0.99 -0.26 0.00 0.04 -1.26 -4.86 135.00 129.74 1jbi s PRO 3 Ca 0.04 0.34 -0.06 0.00 0.04 0.00 0.00 61.00 61.36 1jbi s PRO 3 Cb -0.14 -1.59 -0.01 0.00 0.04 0.00 0.00 34.50 32.81 1jbi s PRO 3 CO -0.06 -3.65 0.05 0.42 0.04 0.00 0.00 177.00 173.80 1jbi s ILE 4 N -2.74 3.90 -0.45 0.56 1.09 -0.23 -4.96 121.20 118.38 1jbi s ILE 4 Ca 0.68 -0.50 -0.27 0.00 -1.10 0.00 0.00 60.65 59.47 1jbi s ILE 4 Cb -0.17 -2.90 0.03 0.00 -1.06 0.00 0.00 42.46 38.35 1jbi s ILE 4 CO 0.59 0.24 0.99 0.00 -0.10 0.00 0.00 174.94 176.66 1jbi s ALA 5 N 1.53 3.25 0.34 9.38 0.00 -1.26 -2.28 121.76 132.71 1jbi s ALA 5 Ca 0.04 -0.63 0.05 0.00 0.00 0.00 0.00 51.96 51.43 1jbi s ALA 5 Cb -0.16 -3.70 0.05 0.00 0.00 0.00 0.00 23.12 19.31 1jbi s ALA 5 CO 0.01 -2.03 0.43 0.44 0.00 0.00 0.00 175.76 174.62 1jbi n ILE 6 N 6.46 0.00 -0.81 0.00 -6.64 -0.98 -4.98 119.36 112.41 1jbi n ILE 6 Ca 0.08 -1.17 0.08 0.00 -1.77 0.00 0.00 62.75 59.97 1jbi n ILE 6 Cb 0.49 -0.63 0.16 0.00 -1.44 0.00 0.00 39.64 38.22 1jbi n ILE 6 CO 0.00 0.00 0.00 1.07 -1.77 0.00 0.00 176.55 175.85 1jbi n THR 7 N -1.66 1.80 -1.02 7.28 5.66 -1.26 -4.38 114.28 120.68 1jbi n THR 7 Ca 0.08 -1.85 -0.05 0.00 -3.05 0.00 0.00 64.05 59.17 1jbi n THR 7 Cb 0.36 -0.07 -0.02 0.00 -1.55 0.00 0.00 70.33 69.05 1jbi n THR 7 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1jbi n PHE 9 N -1.77 0.00 -2.06 0.00 7.35 -1.26 -4.77 117.46 114.95 1jbi n PHE 9 Ca -0.05 0.00 -0.41 0.00 -0.76 0.00 0.00 57.45 56.22 1jbi n PHE 9 Cb 0.45 0.00 -0.02 0.00 0.35 0.00 0.00 39.48 40.26 1jbi n PHE 9 CO 0.00 0.00 0.00 0.99 -0.76 0.00 0.00 176.76 176.99 1jbi s THR 10 N -0.37 2.74 0.39 -2.13 2.01 -1.26 -4.97 115.64 112.05 1jbi s THR 10 Ca 0.00 0.64 0.08 0.00 0.31 0.00 0.00 61.69 62.72 1jbi s THR 10 Cb 0.00 -3.41 -0.02 0.00 0.01 0.00 0.00 72.50 69.08 1jbi s THR 10 CO 0.00 0.11 0.38 -0.13 -0.69 0.00 0.00 174.62 174.29 1jbi s ARG 11 N -0.59 2.65 0.00 4.92 0.52 -1.26 -1.78 118.95 123.41 1jbi s ARG 11 Ca 0.57 -1.41 0.08 0.00 -0.52 0.00 0.00 55.73 54.45 1jbi s ARG 11 Cb -0.41 -2.47 0.40 0.00 0.52 0.00 0.00 34.95 32.99 1jbi s ARG 11 CO 0.44 -0.11 1.10 0.41 0.02 0.00 0.00 175.30 177.17 1jbi n GLY 12 N -1.54 -0.53 0.18 -3.53 0.00 -0.02 -1.28 105.19 98.48 1jbi n GLY 12 Ca 0.02 -0.04 -0.08 0.00 0.00 0.00 0.00 46.02 45.93 1jbi n GLY 12 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1jbi h LEU 13 N 0.00 0.43 0.32 0.99 3.38 -1.41 -3.36 115.31 115.65 1jbi h LEU 13 Ca 0.00 -0.25 -0.02 0.00 0.09 0.00 0.00 57.88 57.71 1jbi h LEU 13 Cb 0.07 -0.12 0.00 0.00 0.09 0.00 0.00 40.66 40.70 1jbi h LEU 13 CO 0.00 0.94 -0.15 0.44 0.09 0.00 0.00 178.44 179.76 1jbi h ASP 14 N 0.28 -0.36 -2.70 -0.43 3.32 -1.51 -3.39 116.42 111.63 1jbi h ASP 14 Ca -0.01 0.01 -0.69 0.00 0.02 0.00 0.00 57.03 56.36 1jbi h ASP 14 Cb 1.15 0.09 -0.18 0.00 0.22 0.00 0.00 39.33 40.61 1jbi h ASP 14 CO 0.10 -0.05 0.56 -0.63 -1.72 0.00 0.00 179.24 177.51 1jbi s ILE 15 N -3.00 4.76 -0.86 0.35 1.01 -1.24 -4.85 121.20 117.37 1jbi s ILE 15 Ca -0.06 -1.33 0.01 0.00 0.00 0.00 0.00 60.65 59.26 1jbi s ILE 15 Cb 0.01 -4.67 0.30 0.00 0.01 0.00 0.00 42.46 38.10 1jbi s ILE 15 CO 0.19 -1.38 1.27 0.54 0.00 0.00 0.00 174.94 175.56 1jbi n ARG 16 N 6.45 3.96 -4.23 2.79 1.74 -1.26 -4.84 116.66 121.27 1jbi n ARG 16 Ca 0.11 -4.67 -0.26 0.00 -0.77 0.00 0.00 57.85 52.26 1jbi n ARG 16 Cb 0.47 -2.39 -0.08 0.00 -1.02 0.00 0.00 32.46 29.45 1jbi n ARG 16 CO 0.00 0.00 0.00 0.15 -1.52 0.00 0.00 177.63 176.26 1jbi s LYS 17 N -3.19 2.36 0.39 5.56 -0.14 -1.26 -5.04 119.74 118.41 1jbi s LYS 17 Ca 0.38 -1.17 0.06 0.00 -1.36 0.00 0.00 55.97 53.89 1jbi s LYS 17 Cb 0.15 -2.31 0.78 0.00 -1.68 0.00 0.00 37.83 34.77 1jbi s LYS 17 CO -0.02 0.44 1.99 1.49 -0.76 0.00 0.00 175.35 178.49 1jbi h GLU 18 N 2.58 0.51 -1.71 1.68 4.81 -1.96 -3.37 114.58 117.12 1jbi h GLU 18 Ca -0.47 -0.06 0.03 0.00 -0.13 0.00 0.00 59.36 58.74 1jbi h GLU 18 Cb 1.21 -0.10 -0.24 0.00 0.63 0.00 0.00 28.75 30.25 1jbi h GLU 18 CO 0.58 0.42 0.39 -1.59 -0.73 0.00 0.00 179.01 178.07 1jbi s LYS 19 N -5.28 0.66 -0.08 1.92 0.00 -1.26 -0.62 119.74 115.09 1jbi s LYS 19 Ca -0.08 0.51 -0.10 0.00 0.00 0.00 0.00 55.97 56.31 1jbi s LYS 19 Cb 0.17 0.32 0.02 0.00 0.00 0.00 0.00 37.83 38.34 1jbi s LYS 19 CO 0.74 -0.13 0.25 0.00 0.00 0.00 0.00 175.35 176.21 1jbi s ALA 20 N -0.27 -0.62 -0.19 0.59 0.00 0.33 -4.97 121.76 116.64 1jbi s ALA 20 Ca -0.00 0.58 -0.16 0.00 0.00 0.00 0.00 51.96 52.38 1jbi s ALA 20 Cb -0.03 -0.30 -0.04 0.00 0.00 0.00 0.00 23.12 22.75 1jbi s ALA 20 CO -0.01 -0.15 0.41 -0.51 0.00 0.00 0.00 175.76 175.50 1jbi s ASP 21 N -0.22 6.48 0.02 0.00 1.01 -1.26 -0.24 116.67 122.46 1jbi s ASP 21 Ca -0.03 0.57 0.03 0.00 0.71 0.00 0.00 52.55 53.82 1jbi s ASP 21 Cb -0.03 -2.24 -0.01 0.00 1.01 0.00 0.00 42.92 41.65 1jbi s ASP 21 CO 0.01 -0.05 -0.08 0.68 0.21 0.00 0.00 175.17 175.93 1jbi s VAL 22 N 1.15 0.63 -0.11 -1.27 -7.23 0.28 -1.06 120.40 112.79 1jbi s VAL 22 Ca 0.20 -0.67 -0.01 0.00 -1.81 0.00 0.00 61.98 59.69 1jbi s VAL 22 Cb -0.15 -0.60 -0.02 0.00 0.56 0.00 0.00 36.38 36.17 1jbi s VAL 22 CO 0.08 -0.05 -0.08 -0.76 -0.31 0.00 0.00 175.10 173.98 1jbi s LEU 23 N -0.80 3.04 -0.70 1.32 2.01 -0.96 -0.61 118.68 121.98 1jbi s LEU 23 Ca -0.02 -0.15 -0.04 0.00 0.01 0.00 0.00 54.13 53.94 1jbi s LEU 23 Cb -0.06 -1.69 0.18 0.00 0.01 0.00 0.00 46.19 44.63 1jbi s LEU 23 CO 0.00 0.25 0.54 0.00 1.01 0.00 0.00 176.35 178.15 1jbi s PRO 25 N -0.32 3.28 0.00 0.00 0.04 -1.26 -1.90 135.00 134.84 1jbi s PRO 25 Ca 0.19 1.17 0.00 0.00 0.04 0.00 0.00 61.00 62.40 1jbi s PRO 25 Cb -0.17 -2.03 0.00 0.00 0.04 0.00 0.00 34.50 32.34 1jbi s PRO 25 CO -0.06 -0.84 0.00 0.41 0.04 0.00 0.00 177.00 176.55 1jbi n GLY 26 N -1.11 -3.14 0.01 0.56 0.00 -1.26 -4.39 105.19 95.85 1jbi n GLY 26 Ca 0.09 -1.78 0.12 0.00 0.00 0.00 0.00 46.02 44.45 1jbi n GLY 26 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1jbi n GLY 27 N -0.59 -1.25 3.29 -0.02 0.00 -1.26 -4.43 105.19 100.92 1jbi n GLY 27 Ca 0.00 -0.35 -0.15 0.00 0.00 0.00 0.00 46.02 45.52 1jbi n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jbi s PRO 29 N -3.93 -0.31 -1.07 0.00 0.04 -1.26 -4.35 135.00 124.11 1jbi s PRO 29 Ca 0.03 0.31 -0.12 0.00 0.04 0.00 0.00 61.00 61.26 1jbi s PRO 29 Cb -0.02 -1.67 -0.07 0.00 0.04 0.00 0.00 34.50 32.78 1jbi s PRO 29 CO 0.49 -3.18 2.22 1.28 0.04 0.00 0.00 177.00 177.84 1jbi n LEU 30 N -4.46 5.61 -0.03 -3.56 4.77 -1.26 -4.43 117.00 113.63 1jbi n LEU 30 Ca 0.08 -3.31 -0.01 0.00 -0.03 0.00 0.00 56.01 52.74 1jbi n LEU 30 Cb 0.58 -1.25 -0.00 0.00 -2.33 0.00 0.00 43.42 40.41 1jbi n LEU 30 CO 0.53 0.66 -0.06 -0.08 -1.33 0.00 0.00 177.39 177.11 1jbi h GLU 31 N 6.48 0.00 -2.95 3.23 4.81 -2.01 -3.44 114.58 120.70 1jbi h GLU 31 Ca 0.55 0.00 -0.61 0.00 -0.13 0.00 0.00 59.36 59.17 1jbi h GLU 31 Cb 0.38 0.00 -0.40 0.00 0.63 0.00 0.00 28.75 29.36 1jbi h GLU 31 CO 1.70 0.00 -0.74 -1.21 -0.73 0.00 0.00 179.01 178.03 1jbi s GLU 32 N -1.47 1.29 -0.27 1.92 2.02 -1.26 -5.06 118.70 115.87 1jbi s GLU 32 Ca -0.03 -2.03 -0.00 0.00 0.02 0.00 0.00 54.97 52.93 1jbi s GLU 32 Cb 0.00 -2.31 0.04 0.00 0.10 0.00 0.00 34.13 31.97 1jbi s GLU 32 CO 0.04 -1.18 -0.06 -0.06 0.02 0.00 0.00 175.26 174.02 1jbi s PHE 33 N 0.30 3.18 -0.13 1.61 0.40 -1.26 -4.86 117.98 117.23 1jbi s PHE 33 Ca 0.18 -1.92 0.01 0.00 -0.60 0.00 0.00 56.93 54.60 1jbi s PHE 33 Cb -0.22 -2.03 0.02 0.00 0.51 0.00 0.00 43.02 41.30 1jbi s PHE 33 CO -0.01 -0.81 -0.13 0.45 0.70 0.00 0.00 175.22 175.42 1jbi s SER 34 N 1.23 2.50 0.15 1.36 0.15 -1.26 -4.78 113.70 113.04 1jbi s SER 34 Ca -0.04 -0.43 0.10 0.00 0.70 0.00 0.00 55.95 56.28 1jbi s SER 34 Cb -0.19 -1.08 -0.04 0.00 -1.71 0.00 0.00 66.02 63.01 1jbi s SER 34 CO -0.04 -0.05 -0.23 -0.69 1.20 0.00 0.00 173.24 173.43 1jbi s VAL 35 N 1.39 2.05 -0.27 4.45 1.01 -1.16 -3.08 120.40 124.80 1jbi s VAL 35 Ca 0.02 -1.80 -0.04 0.00 0.00 0.00 0.00 61.98 60.16 1jbi s VAL 35 Cb -0.13 -1.88 0.09 0.00 0.00 0.00 0.00 36.38 34.46 1jbi s VAL 35 CO -0.08 -0.08 0.12 -0.31 0.00 0.00 0.00 175.10 174.75 1jbi s TYR 36 N -1.44 0.40 0.00 5.22 1.51 -1.26 -2.05 117.35 119.73 1jbi s TYR 36 Ca 0.14 -0.85 0.00 0.00 -1.01 0.00 0.00 57.07 55.35 1jbi s TYR 36 Cb -0.09 -0.92 0.00 0.00 -0.11 0.00 0.00 41.96 40.84 1jbi s TYR 36 CO 0.07 -0.78 0.00 0.41 -1.11 0.00 0.00 175.55 174.13 1jbi n GLY 37 N 5.23 -2.05 3.90 0.71 0.00 0.55 -0.97 105.19 112.55 1jbi n GLY 37 Ca -0.06 -1.32 -0.32 0.00 0.00 0.00 0.00 46.02 44.32 1jbi n GLY 37 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jbi s ASN 38 N -2.21 6.47 0.00 1.61 4.22 -1.26 -4.28 114.94 119.49 1jbi s ASN 38 Ca 0.00 0.53 0.00 0.00 -2.14 0.00 0.00 52.86 51.25 1jbi s ASN 38 Cb 0.00 -2.07 0.00 0.00 1.28 0.00 0.00 41.25 40.46 1jbi s ASN 38 CO 0.00 0.09 0.00 -0.38 -2.04 0.00 0.00 177.10 174.77 1jbi n ILE 39 N 0.21 0.00 -2.59 0.54 2.08 -1.26 -4.58 119.36 113.75 1jbi n ILE 39 Ca -0.04 0.00 -0.41 0.00 0.56 0.00 0.00 62.75 62.86 1jbi n ILE 39 Cb 0.52 0.00 -0.03 0.00 -0.75 0.00 0.00 39.64 39.38 1jbi n ILE 39 CO 0.00 0.00 0.00 -0.69 0.56 0.00 0.00 176.55 176.42 1jbi s VAL 40 N 0.00 3.91 -0.34 1.39 1.01 -1.26 -4.00 120.40 121.11 1jbi s VAL 40 Ca 0.00 -0.33 -0.21 0.00 0.00 0.00 0.00 61.98 61.43 1jbi s VAL 40 Cb 0.00 -4.97 0.00 0.00 0.00 0.00 0.00 36.38 31.41 1jbi s VAL 40 CO 0.00 -1.86 0.69 -0.31 0.00 0.00 0.00 175.10 173.62 1jbi s TYR 41 N 5.09 3.17 0.70 5.22 2.02 0.40 -4.08 117.35 129.88 1jbi s TYR 41 Ca 0.40 0.53 -0.15 0.00 -0.37 0.00 0.00 57.07 57.48 1jbi s TYR 41 Cb -0.04 -3.17 0.03 0.00 -0.40 0.00 0.00 41.96 38.37 1jbi s TYR 41 CO 0.01 -0.60 1.17 0.00 -1.57 0.00 0.00 175.55 174.56 1jbi s ALA 42 N 2.81 2.24 0.44 3.71 0.00 -0.14 -0.30 121.76 130.52 1jbi s ALA 42 Ca 0.27 0.76 0.22 0.00 0.00 0.00 0.00 51.96 53.22 1jbi s ALA 42 Cb -0.14 -3.42 1.20 0.00 0.00 0.00 0.00 23.12 20.77 1jbi s ALA 42 CO 0.14 -1.66 1.83 1.03 0.00 0.00 0.00 175.76 177.09 1jbi h SER 43 N -0.18 0.31 0.38 0.00 0.87 -1.48 -0.74 113.55 112.73 1jbi h SER 43 Ca -0.47 0.05 -0.00 0.00 -1.23 0.00 0.00 61.79 60.13 1jbi h SER 43 Cb 1.28 -0.01 -0.00 0.00 -0.44 0.00 0.00 62.40 63.23 1jbi h SER 43 CO 0.51 0.09 -0.00 1.62 -0.53 0.00 0.00 176.83 178.52 1jbi h VAL 44 N 0.29 0.01 -4.00 2.23 3.04 -1.87 -0.65 116.25 115.31 1jbi h VAL 44 Ca 0.52 -0.20 -0.53 0.00 -1.01 0.00 0.00 66.70 65.48 1jbi h VAL 44 Cb 1.49 1.19 0.09 0.00 -2.01 0.00 0.00 31.29 32.06 1jbi h VAL 44 CO -0.17 0.00 0.56 -0.44 -1.01 0.00 0.00 177.57 176.51 1jbi s SER 45 N -5.37 5.91 0.66 3.17 0.01 -0.28 -4.65 113.70 113.14 1jbi s SER 45 Ca -0.03 2.56 -0.17 0.00 1.31 0.00 0.00 55.95 59.62 1jbi s SER 45 Cb 0.12 -2.62 0.00 0.00 0.21 0.00 0.00 66.02 63.72 1jbi s SER 45 CO 0.46 -1.12 1.25 -0.55 0.41 0.00 0.00 173.24 173.69 1jbi s SER 46 N -1.04 4.59 0.12 2.44 0.15 -1.18 -0.84 113.70 117.93 1jbi s SER 46 Ca 0.64 2.48 -0.16 0.00 0.70 0.00 0.00 55.95 59.61 1jbi s SER 46 Cb -0.35 -2.60 -0.03 0.00 -1.71 0.00 0.00 66.02 61.32 1jbi s SER 46 CO 0.43 -2.01 1.61 0.40 1.20 0.00 0.00 173.24 174.87 1jbi h ILE 47 N 0.33 1.23 -0.43 6.45 2.04 -1.63 0.16 117.51 125.66 1jbi h ILE 47 Ca -0.50 -0.79 -0.02 0.00 1.00 0.00 0.00 64.86 64.55 1jbi h ILE 47 Cb 1.31 1.06 -0.02 0.00 -0.74 0.00 0.00 36.82 38.43 1jbi h ILE 47 CO 0.52 0.27 0.19 0.00 0.00 0.00 0.00 178.15 179.13 1jbi h GLY 49 N 0.55 -1.51 0.64 0.00 0.00 -1.80 0.97 103.07 101.92 1jbi h GLY 49 Ca 0.15 0.77 0.05 0.00 0.00 0.00 0.00 47.33 48.30 1jbi h GLY 49 CO -0.02 -0.46 0.14 0.00 0.00 0.00 0.00 176.54 176.21 1jbi h ALA 50 N -0.77 0.48 0.98 3.60 0.00 -1.00 -0.73 119.26 121.82 1jbi h ALA 50 Ca 0.03 0.05 -0.05 0.00 0.00 0.00 0.00 54.91 54.94 1jbi h ALA 50 Cb 0.27 0.03 0.01 0.00 0.00 0.00 0.00 17.79 18.09 1jbi h ALA 50 CO -0.25 -0.25 -0.49 0.00 0.00 0.00 0.00 179.25 178.26 1jbi h ALA 51 N 1.26 -1.35 -0.50 0.00 0.00 -0.81 -0.34 119.26 117.52 1jbi h ALA 51 Ca 0.19 -0.29 -0.09 0.00 0.00 0.00 0.00 54.91 54.71 1jbi h ALA 51 Cb 0.17 0.55 -0.02 0.00 0.00 0.00 0.00 17.79 18.49 1jbi h ALA 51 CO -0.19 -1.26 -0.06 0.28 0.00 0.00 0.00 179.25 178.02 1jbi h VAL 52 N -1.34 1.26 -0.35 0.00 2.07 -0.83 0.86 116.25 117.91 1jbi h VAL 52 Ca -0.13 -1.15 0.00 0.00 0.82 0.00 0.00 66.70 66.24 1jbi h VAL 52 Cb 1.04 0.93 -0.02 0.00 -1.52 0.00 0.00 31.29 31.72 1jbi h VAL 52 CO 0.21 0.40 0.23 -0.74 0.02 0.00 0.00 177.57 177.68 1jbi h HIS 53 N 0.81 0.45 0.00 1.57 6.17 -1.09 -0.32 115.15 122.74 1jbi h HIS 53 Ca 0.14 0.01 -0.01 0.00 0.71 0.00 0.00 60.37 61.21 1jbi h HIS 53 Cb 0.56 -0.15 -0.00 0.00 2.52 0.00 0.00 27.41 30.34 1jbi h HIS 53 CO 0.03 0.30 -0.06 -0.09 0.71 0.00 0.00 177.93 178.83 1jbi h ARG 54 N 0.47 0.00 0.00 5.26 9.65 -0.79 -3.45 114.38 125.52 1jbi h ARG 54 Ca 0.13 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 59.01 1jbi h ARG 54 Cb -0.03 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.55 1jbi h ARG 54 CO -0.03 0.06 0.00 0.41 2.80 0.00 0.00 179.97 183.21 1jbi n GLY 55 N -0.87 0.56 0.20 2.80 0.00 -0.13 -5.00 105.19 102.74 1jbi n GLY 55 Ca -0.02 -0.80 -0.08 0.00 0.00 0.00 0.00 46.02 45.12 1jbi n GLY 55 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1jbi h VAL 56 N 0.00 0.00 -2.33 1.61 2.07 -1.13 -3.46 116.25 113.01 1jbi h VAL 56 Ca 0.00 -0.05 -0.59 0.00 0.82 0.00 0.00 66.70 66.89 1jbi h VAL 56 Cb 0.76 0.00 -0.12 0.00 -1.52 0.00 0.00 31.29 30.41 1jbi h VAL 56 CO 0.00 0.00 -0.70 0.27 0.02 0.00 0.00 177.57 177.16 1jbi s ILE 57 N -3.86 3.08 1.06 4.57 -4.36 -1.26 -4.94 121.20 115.49 1jbi s ILE 57 Ca -0.07 -2.04 -0.16 0.00 -0.26 0.00 0.00 60.65 58.11 1jbi s ILE 57 Cb 0.01 -2.62 0.23 0.00 1.25 0.00 0.00 42.46 41.32 1jbi s ILE 57 CO 0.21 -0.34 1.17 -0.44 0.24 0.00 0.00 174.94 175.79 1jbi s SER 58 N -3.49 2.16 -1.06 4.36 0.01 -1.26 -4.12 113.70 110.30 1jbi s SER 58 Ca 0.30 0.63 -0.20 0.00 1.31 0.00 0.00 55.95 57.98 1jbi s SER 58 Cb -0.06 -0.90 -0.08 0.00 0.21 0.00 0.00 66.02 65.18 1jbi s SER 58 CO 0.17 -3.36 1.97 -3.20 0.41 0.00 0.00 173.24 169.23 1jbi n ASN 59 N -4.25 3.18 0.00 2.44 2.85 -1.26 -3.60 115.26 114.61 1jbi n ASN 59 Ca 0.12 -2.74 0.00 0.00 -0.11 0.00 0.00 54.58 51.85 1jbi n ASN 59 Cb 0.59 -1.43 0.00 0.00 1.24 0.00 0.00 39.78 40.18 1jbi n ASN 59 CO 0.00 0.00 0.00 -0.24 -2.11 0.00 0.00 177.26 174.91 1jbi n SER 60 N 8.84 0.00 0.00 1.20 2.88 -1.23 -4.82 113.62 120.48 1jbi n SER 60 Ca 0.49 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 58.03 1jbi n SER 60 Cb 0.42 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.88 1jbi n SER 60 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1jbi n GLY 61 N 0.00 -0.74 0.00 0.46 0.00 -1.24 -4.24 105.19 99.43 1jbi n GLY 61 Ca 0.00 -1.72 0.00 0.00 0.00 0.00 0.00 46.02 44.30 1jbi n GLY 61 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1jbi n GLY 62 N -0.75 0.21 3.76 -0.02 0.00 -0.80 -4.76 105.19 102.84 1jbi n GLY 62 Ca 0.00 -1.79 -0.39 0.00 0.00 0.00 0.00 46.02 43.84 1jbi n GLY 62 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1jbi s PRO 63 N -1.48 4.63 0.10 1.61 0.04 -1.26 -1.12 135.00 137.52 1jbi s PRO 63 Ca 0.00 1.58 -0.08 0.00 0.04 0.00 0.00 61.00 62.54 1jbi s PRO 63 Cb 0.00 -3.05 -0.01 0.00 0.04 0.00 0.00 34.50 31.48 1jbi s PRO 63 CO 0.00 0.27 0.19 0.08 0.04 0.00 0.00 177.00 177.58 1jbi s VAL 64 N -1.32 0.13 -0.22 -0.36 1.01 0.22 -4.28 120.40 115.59 1jbi s VAL 64 Ca 0.46 -1.27 -0.02 0.00 0.00 0.00 0.00 61.98 61.16 1jbi s VAL 64 Cb -0.26 -1.45 0.06 0.00 0.00 0.00 0.00 36.38 34.73 1jbi s VAL 64 CO 0.33 -0.60 0.02 -0.60 0.00 0.00 0.00 175.10 174.25 1jbi s ARG 65 N -3.89 0.90 0.30 2.72 3.52 -0.30 -0.56 118.95 121.64 1jbi s ARG 65 Ca 0.08 -0.64 -0.18 0.00 -0.13 0.00 0.00 55.73 54.86 1jbi s ARG 65 Cb 0.05 -2.22 -0.09 0.00 -1.56 0.00 0.00 34.95 31.13 1jbi s ARG 65 CO -0.09 -0.67 0.78 0.08 -0.81 0.00 0.00 175.30 174.59 1jbi s VAL 66 N 1.72 4.56 -0.08 7.11 1.01 0.67 -0.26 120.40 135.13 1jbi s VAL 66 Ca -0.01 1.22 0.00 0.00 0.00 0.00 0.00 61.98 63.19 1jbi s VAL 66 Cb -0.18 -3.74 0.02 0.00 0.00 0.00 0.00 36.38 32.49 1jbi s VAL 66 CO -0.09 -0.03 -0.06 -0.31 0.00 0.00 0.00 175.10 174.61 1jbi s TYR 67 N -1.80 1.07 0.86 5.22 1.51 0.01 -0.51 117.35 123.70 1jbi s TYR 67 Ca 0.51 -0.41 -0.10 0.00 -1.01 0.00 0.00 57.07 56.05 1jbi s TYR 67 Cb -0.13 -0.94 0.11 0.00 -0.11 0.00 0.00 41.96 40.89 1jbi s TYR 67 CO 0.19 -0.34 1.12 -1.54 -1.11 0.00 0.00 175.55 173.87 1jbi s SER 68 N 1.38 3.59 0.04 2.29 1.04 0.21 -0.47 113.70 121.77 1jbi s SER 68 Ca -0.03 1.99 0.02 0.00 0.48 0.00 0.00 55.95 58.41 1jbi s SER 68 Cb -0.13 -2.53 -0.02 0.00 0.10 0.00 0.00 66.02 63.44 1jbi s SER 68 CO -0.03 -2.65 -0.07 -0.22 0.98 0.00 0.00 173.24 171.25 1jbi s LEU 69 N -6.31 2.23 1.22 2.42 0.20 -0.57 -4.64 118.68 113.24 1jbi s LEU 69 Ca 0.64 -0.49 -0.16 0.00 0.69 0.00 0.00 54.13 54.80 1jbi s LEU 69 Cb -0.20 -0.15 0.29 0.00 -0.43 0.00 0.00 46.19 45.70 1jbi s LEU 69 CO 0.57 -0.18 1.02 -2.16 -0.29 0.00 0.00 176.35 175.31 1jbi s PRO 70 N -1.41 -1.33 0.23 0.98 0.04 -1.26 -3.40 135.00 128.85 1jbi s PRO 70 Ca -0.09 0.42 -0.31 0.00 0.04 0.00 0.00 61.00 61.06 1jbi s PRO 70 Cb -0.09 -1.54 -0.14 0.00 0.04 0.00 0.00 34.50 32.77 1jbi s PRO 70 CO 0.00 -3.89 1.33 0.41 0.04 0.00 0.00 177.00 174.89 1jbi n GLY 71 N 0.32 0.55 3.37 0.56 0.00 -1.26 -4.02 105.19 104.71 1jbi n GLY 71 Ca 0.07 0.49 -0.19 0.00 0.00 0.00 0.00 46.02 46.40 1jbi n GLY 71 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1jbi s ARG 72 N -0.51 1.44 0.38 1.61 1.81 -0.97 -4.93 118.95 117.79 1jbi s ARG 72 Ca 0.68 -1.75 -0.07 0.00 -1.72 0.00 0.00 55.73 52.88 1jbi s ARG 72 Cb -0.70 -0.75 0.03 0.00 -0.45 0.00 0.00 34.95 33.08 1jbi s ARG 72 CO 0.51 -0.10 0.62 -1.83 -0.68 0.00 0.00 175.30 173.82 1jbi s GLU 73 N -3.85 2.12 -1.35 3.54 -1.05 -1.26 -2.13 118.70 114.71 1jbi s GLU 73 Ca 0.31 -1.69 -0.09 0.00 -0.15 0.00 0.00 54.97 53.34 1jbi s GLU 73 Cb 0.06 0.52 0.00 0.00 -0.44 0.00 0.00 34.13 34.28 1jbi s GLU 73 CO 0.11 -0.93 0.45 0.09 0.95 0.00 0.00 175.26 175.92 1jbi n ASN 74 N -1.58 -1.59 -2.67 0.83 3.02 -1.26 -4.96 115.26 107.06 1jbi n ASN 74 Ca -0.03 -1.10 -0.08 0.00 -0.03 0.00 0.00 54.58 53.34 1jbi n ASN 74 Cb 0.61 -2.64 0.06 0.00 -0.61 0.00 0.00 39.78 37.20 1jbi n ASN 74 CO 0.00 0.00 0.00 -1.22 -2.62 0.00 0.00 177.26 173.42 1jbi n TYR 75 N -4.49 -3.58 -3.78 3.10 4.02 -1.26 -5.09 117.16 106.08 1jbi n TYR 75 Ca -0.24 -0.29 -0.09 0.00 -0.01 0.00 0.00 57.90 57.27 1jbi n TYR 75 Cb 0.65 -0.29 -0.01 0.00 -0.02 0.00 0.00 39.34 39.67 1jbi n TYR 75 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 176.86 176.28 1jbi n SER 76 N -3.38 -1.11 -4.17 7.72 7.64 -1.26 -4.89 113.62 114.17 1jbi n SER 76 Ca 0.04 -2.20 -0.22 0.00 1.01 0.00 0.00 58.87 57.50 1jbi n SER 76 Cb 0.16 1.98 -0.14 0.00 -1.01 0.00 0.00 64.21 65.20 1jbi n SER 76 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1jbi s SER 77 N -2.43 1.90 -0.16 6.43 0.01 -1.26 -2.37 113.70 115.82 1jbi s SER 77 Ca 0.17 -0.43 -0.19 0.00 1.31 0.00 0.00 55.95 56.80 1jbi s SER 77 Cb -0.01 -0.15 0.05 0.00 0.21 0.00 0.00 66.02 66.11 1jbi s SER 77 CO 0.12 0.10 0.51 -0.69 0.41 0.00 0.00 173.24 173.70 1jbi s VAL 78 N -0.72 0.01 -0.17 3.43 1.01 -0.87 -4.97 120.40 118.11 1jbi s VAL 78 Ca 0.04 -0.06 -0.07 0.00 0.00 0.00 0.00 61.98 61.89 1jbi s VAL 78 Cb -0.08 -0.75 -0.04 0.00 0.00 0.00 0.00 36.38 35.52 1jbi s VAL 78 CO 0.01 -0.03 0.06 -0.62 0.00 0.00 0.00 175.10 174.52 1jbi s ASP 79 N -0.08 5.62 -0.14 3.32 2.15 -1.26 -0.48 116.67 125.80 1jbi s ASP 79 Ca -0.03 0.10 -0.29 0.00 0.43 0.00 0.00 52.55 52.76 1jbi s ASP 79 Cb -0.03 -1.94 0.08 0.00 -0.30 0.00 0.00 42.92 40.73 1jbi s ASP 79 CO 0.02 0.20 0.75 0.00 -0.17 0.00 0.00 175.17 175.97 1jbi s ALA 80 N 0.24 -1.81 -1.44 3.66 0.00 -0.30 -5.00 121.76 117.11 1jbi s ALA 80 Ca 0.04 1.60 -0.11 0.00 0.00 0.00 0.00 51.96 53.49 1jbi s ALA 80 Cb -0.12 -0.54 0.08 0.00 0.00 0.00 0.00 23.12 22.54 1jbi s ALA 80 CO 0.00 -0.34 0.68 0.09 0.00 0.00 0.00 175.76 176.19 1jbi n ASN 81 N 1.51 -4.27 0.00 0.00 3.02 -1.26 -1.47 115.26 112.78 1jbi n ASN 81 Ca -0.16 -0.56 0.00 0.00 -0.03 0.00 0.00 54.58 53.83 1jbi n ASN 81 Cb 0.56 -3.47 0.00 0.00 -0.61 0.00 0.00 39.78 36.26 1jbi n ASN 81 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1jbi n GLY 82 N -1.39 0.47 3.09 7.41 0.00 -1.26 -4.88 105.19 108.63 1jbi n GLY 82 Ca 0.00 -0.30 -0.23 0.00 0.00 0.00 0.00 46.02 45.49 1jbi n GLY 82 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1jbi s ILE 83 N -2.00 1.15 -0.15 -0.61 1.01 -0.54 -5.07 121.20 114.98 1jbi s ILE 83 Ca 0.00 -0.59 -0.06 0.00 0.00 0.00 0.00 60.65 60.00 1jbi s ILE 83 Cb 0.00 -0.98 -0.04 0.00 0.01 0.00 0.00 42.46 41.45 1jbi s ILE 83 CO 0.00 0.33 0.06 -1.58 0.00 0.00 0.00 174.94 173.75 1jbi s GLN 84 N -0.08 3.65 -0.04 2.79 2.00 -1.26 -1.15 119.66 125.57 1jbi s GLN 84 Ca 0.00 -0.32 0.01 0.00 -2.00 0.00 0.00 55.36 53.05 1jbi s GLN 84 Cb -0.08 -3.11 -0.03 0.00 0.80 0.00 0.00 33.01 30.59 1jbi s GLN 84 CO 0.01 0.46 -0.03 -1.54 -0.50 0.00 0.00 175.29 173.69 1jbi s SER 85 N -0.18 4.93 0.07 6.67 1.04 0.37 -2.96 113.70 123.64 1jbi s SER 85 Ca 0.07 -0.00 0.05 0.00 0.48 0.00 0.00 55.95 56.56 1jbi s SER 85 Cb -0.12 -1.28 -0.03 0.00 0.10 0.00 0.00 66.02 64.69 1jbi s SER 85 CO 0.01 0.33 -0.15 0.00 0.98 0.00 0.00 173.24 174.41 1jbi s GLN 86 N -1.17 0.87 1.03 4.02 -2.07 -0.87 -2.05 119.66 119.42 1jbi s GLN 86 Ca 0.16 -0.95 -0.12 0.00 -1.82 0.00 0.00 55.36 52.63 1jbi s GLN 86 Cb -0.11 -0.90 0.21 0.00 -1.09 0.00 0.00 33.01 31.11 1jbi s GLN 86 CO 0.05 0.21 1.08 0.00 -1.32 0.00 0.00 175.29 175.31 1jbi s MET 87 N -1.67 0.14 0.38 9.60 0.23 -1.00 -0.33 119.30 126.65 1jbi s MET 87 Ca -0.01 1.04 0.05 0.00 -1.03 0.00 0.00 55.69 55.75 1jbi s MET 87 Cb -0.10 -1.66 -0.02 0.00 -1.53 0.00 0.00 34.83 31.52 1jbi s MET 87 CO 0.02 -3.07 0.19 -0.51 -2.03 0.00 0.00 175.02 169.62 1jbi s LEU 88 N -6.81 1.88 -0.71 0.18 1.02 -1.26 -4.83 118.68 108.14 1jbi s LEU 88 Ca 0.67 -1.72 -0.03 0.00 0.02 0.00 0.00 54.13 53.07 1jbi s LEU 88 Cb -0.23 0.17 0.18 0.00 0.02 0.00 0.00 46.19 46.34 1jbi s LEU 88 CO 0.61 -1.00 0.55 -0.94 0.02 0.00 0.00 176.35 175.59 1jbi s SER 89 N -3.52 5.51 -1.02 2.29 1.04 -1.26 -4.56 113.70 112.19 1jbi s SER 89 Ca 0.30 -3.11 -0.07 0.00 0.48 0.00 0.00 55.95 53.55 1jbi s SER 89 Cb 0.02 -1.88 -0.05 0.00 0.10 0.00 0.00 66.02 64.21 1jbi s SER 89 CO 0.20 -0.32 0.87 -1.14 0.98 0.00 0.00 173.24 173.83 1jbi n ARG 90 N 3.16 -1.99 -2.72 4.02 0.63 -1.26 -4.95 116.66 113.55 1jbi n ARG 90 Ca 0.12 0.90 -0.43 0.00 -0.92 0.00 0.00 57.85 57.53 1jbi n ARG 90 Cb 0.38 -5.58 -0.03 0.00 0.45 0.00 0.00 32.46 27.68 1jbi n ARG 90 CO 0.00 0.00 0.00 -0.46 -2.51 0.00 0.00 177.63 174.66 1jbi s TRP 91 N -3.34 2.79 0.00 -0.14 -0.11 -0.91 -4.88 118.94 112.35 1jbi s TRP 91 Ca 0.40 0.35 0.00 0.00 1.22 0.00 0.00 56.10 58.07 1jbi s TRP 91 Cb -0.06 -4.22 0.00 0.00 -1.50 0.00 0.00 33.47 27.68 1jbi s TRP 91 CO 0.76 -1.32 1.27 0.43 -4.62 0.00 0.00 176.95 173.47 1jbi n SER 92 N 7.68 3.58 -3.26 5.86 7.64 -1.26 -2.29 113.62 131.58 1jbi n SER 92 Ca 0.07 -2.03 -0.04 0.00 1.01 0.00 0.00 58.87 57.89 1jbi n SER 92 Cb 0.48 -0.68 -0.04 0.00 -1.01 0.00 0.00 64.21 62.96 1jbi n SER 92 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1jbi s ALA 93 N 0.09 -1.63 0.33 -0.43 0.00 -1.26 -4.24 121.76 114.62 1jbi s ALA 93 Ca 0.00 1.09 0.03 0.00 0.00 0.00 0.00 51.96 53.08 1jbi s ALA 93 Cb 0.00 -2.01 -0.04 0.00 0.00 0.00 0.00 23.12 21.08 1jbi s ALA 93 CO 0.00 -1.44 0.15 -1.12 0.00 0.00 0.00 175.76 173.34 1jbi s SER 94 N 2.68 1.92 0.33 0.00 0.01 -1.22 -1.27 113.70 116.15 1jbi s SER 94 Ca 0.14 -1.57 -0.17 0.00 1.31 0.00 0.00 55.95 55.66 1jbi s SER 94 Cb -0.14 0.37 0.04 0.00 0.21 0.00 0.00 66.02 66.50 1jbi s SER 94 CO -0.21 -0.87 0.74 0.72 0.41 0.00 0.00 173.24 174.02 1jbi s PHE 95 N -3.48 0.03 -0.07 2.43 -0.71 0.58 -1.51 117.98 115.25 1jbi s PHE 95 Ca 0.33 -0.59 -0.06 0.00 -1.04 0.00 0.00 56.93 55.58 1jbi s PHE 95 Cb 0.05 0.73 0.03 0.00 -1.21 0.00 0.00 43.02 42.62 1jbi s PHE 95 CO 0.17 -1.40 0.19 -0.08 -1.34 0.00 0.00 175.22 172.76 1jbi s THR 96 N -3.08 -0.02 0.15 -4.49 -1.32 0.38 -0.46 115.64 106.81 1jbi s THR 96 Ca 0.14 0.06 0.05 0.00 -1.21 0.00 0.00 61.69 60.73 1jbi s THR 96 Cb -0.05 -0.28 -0.04 0.00 -1.51 0.00 0.00 72.50 70.62 1jbi s THR 96 CO 0.10 0.02 0.09 0.54 -2.21 0.00 0.00 174.62 173.16 1jbi s VAL 97 N 0.50 4.31 0.28 5.08 0.11 -1.26 -0.81 120.40 128.60 1jbi s VAL 97 Ca -0.03 -1.10 0.02 0.00 -2.93 0.00 0.00 61.98 57.93 1jbi s VAL 97 Cb -0.05 -3.16 -0.03 0.00 -1.53 0.00 0.00 36.38 31.61 1jbi s VAL 97 CO -0.02 -0.06 0.26 0.42 -3.33 0.00 0.00 175.10 172.37 1jbi s THR 98 N -1.66 0.00 0.56 5.04 -4.23 0.64 -4.97 115.64 111.02 1jbi s THR 98 Ca 0.30 -1.91 -0.17 0.00 -1.18 0.00 0.00 61.69 58.73 1jbi s THR 98 Cb -0.10 -2.50 -0.05 0.00 1.34 0.00 0.00 72.50 71.19 1jbi s THR 98 CO 0.22 0.00 1.07 -0.76 -0.54 0.00 0.00 174.62 174.60 1jbi s LEU 99 N -3.25 3.61 0.00 4.79 1.43 -1.26 -1.15 118.68 122.85 1jbi s LEU 99 Ca 0.38 1.91 0.28 0.00 -1.03 0.00 0.00 54.13 55.67 1jbi s LEU 99 Cb 0.04 -4.55 1.13 0.00 0.03 0.00 0.00 46.19 42.83 1jbi s LEU 99 CO 0.19 -1.11 1.79 1.21 0.23 0.00 0.00 176.35 178.66