#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 -1.80 1.01 1.79 0.00 -1.26 -5.18 121.76 116.33 1jbi s ALA 2 Ca 0.00 1.91 -0.12 0.00 0.00 0.00 0.00 51.96 53.74 1jbi s ALA 2 Cb 0.00 -1.02 0.20 0.00 0.00 0.00 0.00 23.12 22.29 1jbi s ALA 2 CO 0.00 -0.33 1.09 -1.25 0.00 0.00 0.00 175.76 175.26 1jbi s PRO 3 N 0.12 0.30 -0.24 0.00 0.04 -1.26 -4.92 135.00 129.03 1jbi s PRO 3 Ca -0.01 0.52 -0.06 0.00 0.04 0.00 0.00 61.00 61.49 1jbi s PRO 3 Cb -0.04 -1.72 -0.01 0.00 0.04 0.00 0.00 34.50 32.76 1jbi s PRO 3 CO 0.02 -2.82 0.02 0.42 0.04 0.00 0.00 177.00 174.68 1jbi s ILE 4 N -2.94 3.82 -0.56 0.56 1.09 0.36 -5.00 121.20 118.53 1jbi s ILE 4 Ca 0.66 -0.40 -0.26 0.00 -1.10 0.00 0.00 60.65 59.54 1jbi s ILE 4 Cb -0.19 -2.80 0.03 0.00 -1.06 0.00 0.00 42.46 38.45 1jbi s ILE 4 CO 0.58 0.34 1.06 0.00 -0.10 0.00 0.00 174.94 176.82 1jbi s ALA 5 N 1.53 3.09 0.51 9.38 0.00 -1.26 -1.32 121.76 133.70 1jbi s ALA 5 Ca 0.05 -1.00 0.07 0.00 0.00 0.00 0.00 51.96 51.09 1jbi s ALA 5 Cb -0.15 -3.87 0.05 0.00 0.00 0.00 0.00 23.12 19.15 1jbi s ALA 5 CO 0.00 -2.48 0.70 0.96 0.00 0.00 0.00 175.76 174.94 1jbi s ILE 6 N 4.40 2.61 -0.45 0.00 -5.25 -0.93 -4.94 121.20 116.64 1jbi s ILE 6 Ca 0.37 -0.92 0.04 0.00 -0.99 0.00 0.00 60.65 59.15 1jbi s ILE 6 Cb -0.10 -2.68 0.43 0.00 2.95 0.00 0.00 42.46 43.05 1jbi s ILE 6 CO 0.23 0.00 1.29 1.07 -1.79 0.00 0.00 174.94 175.74 1jbi n THR 7 N -2.12 2.63 -0.34 8.37 5.66 -1.26 -4.21 114.28 123.02 1jbi n THR 7 Ca 0.11 -4.51 -0.00 0.00 -3.05 0.00 0.00 64.05 56.60 1jbi n THR 7 Cb 0.60 -1.22 -0.00 0.00 -1.55 0.00 0.00 70.33 68.16 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 -0.38 0.00 -1.74 0.00 7.35 -1.26 -4.45 117.46 116.97 1jbi n PHE 9 Ca -0.00 0.00 -0.42 0.00 -0.76 0.00 0.00 57.45 56.27 1jbi n PHE 9 Cb 0.03 0.00 -0.01 0.00 0.35 0.00 0.00 39.48 39.85 1jbi n PHE 9 CO 0.00 0.00 0.00 2.41 -0.76 0.00 0.00 176.76 178.41 1jbi n THR 10 N -0.39 1.38 -3.52 -2.13 -1.04 -1.26 -4.85 114.28 102.47 1jbi n THR 10 Ca 0.00 -0.34 -0.21 0.00 -2.04 0.00 0.00 64.05 61.45 1jbi n THR 10 Cb 0.03 -1.87 -0.02 0.00 -1.82 0.00 0.00 70.33 66.66 1jbi n THR 10 CO 0.00 0.00 0.00 -0.13 -0.64 0.00 0.00 175.07 174.30 1jbi s ARG 11 N -1.07 2.50 0.51 -2.82 0.52 -1.26 -0.94 118.95 116.39 1jbi s ARG 11 Ca 0.61 -1.59 0.33 0.00 -0.52 0.00 0.00 55.73 54.56 1jbi s ARG 11 Cb -0.52 -2.39 1.81 0.00 0.52 0.00 0.00 34.95 34.38 1jbi s ARG 11 CO 0.54 -0.32 2.02 0.78 0.02 0.00 0.00 175.30 178.34 1jbi h GLY 12 N 0.88 0.00 2.00 -3.53 0.00 -0.05 -1.90 103.07 100.48 1jbi h GLY 12 Ca -0.40 0.00 -0.08 0.00 0.00 0.00 0.00 47.33 46.86 1jbi h GLY 12 CO 0.55 0.00 -0.37 1.41 0.00 0.00 0.00 176.54 178.13 1jbi h LEU 13 N 0.00 0.00 -0.03 3.11 3.38 -1.50 -3.25 115.31 117.02 1jbi h LEU 13 Ca 0.00 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 1jbi h LEU 13 Cb 0.06 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.81 1jbi h LEU 13 CO 0.00 0.37 -0.03 0.44 0.09 0.00 0.00 178.44 179.31 1jbi h ASP 14 N 0.00 0.08 -3.69 -0.43 5.19 -1.66 -3.41 116.42 112.51 1jbi h ASP 14 Ca -0.00 -0.49 -0.62 0.00 -0.62 0.00 0.00 57.03 55.30 1jbi h ASP 14 Cb 0.70 -0.02 -0.40 0.00 0.18 0.00 0.00 39.33 39.78 1jbi h ASP 14 CO 0.05 0.55 -0.71 -0.63 -3.12 0.00 0.00 179.24 175.38 1jbi s ILE 15 N -4.26 1.74 -0.61 0.35 1.01 -1.22 -4.97 121.20 113.24 1jbi s ILE 15 Ca -0.16 -2.50 -0.01 0.00 0.00 0.00 0.00 60.65 57.99 1jbi s ILE 15 Cb 0.02 -2.24 0.46 0.00 0.01 0.00 0.00 42.46 40.71 1jbi s ILE 15 CO 0.69 -0.79 1.91 0.54 0.00 0.00 0.00 174.94 177.30 1jbi n ARG 16 N 3.78 2.81 -2.16 2.79 1.74 -1.26 -4.85 116.66 119.52 1jbi n ARG 16 Ca 0.05 -3.41 -0.29 0.00 -0.77 0.00 0.00 57.85 53.44 1jbi n ARG 16 Cb 0.36 -2.28 0.03 0.00 -1.02 0.00 0.00 32.46 29.55 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 -3.78 3.13 0.26 5.56 -0.14 -1.26 -4.95 119.74 118.55 1jbi s LYS 17 Ca 0.63 0.33 -0.01 0.00 -1.36 0.00 0.00 55.97 55.55 1jbi s LYS 17 Cb 0.49 -2.17 0.53 0.00 -1.68 0.00 0.00 37.83 35.01 1jbi s LYS 17 CO -0.00 -0.71 1.75 1.49 -0.76 0.00 0.00 175.35 177.12 1jbi h GLU 18 N -0.30 0.54 -3.87 1.68 4.81 -1.92 -3.21 114.58 112.31 1jbi h GLU 18 Ca -0.45 -0.03 -0.12 0.00 -0.13 0.00 0.00 59.36 58.63 1jbi h GLU 18 Cb 1.23 -0.12 -0.17 0.00 0.63 0.00 0.00 28.75 30.33 1jbi h GLU 18 CO 0.62 0.36 -0.52 -1.59 -0.73 0.00 0.00 179.01 177.15 1jbi s LYS 19 N -5.98 0.64 -0.06 1.92 -2.85 -1.26 -1.22 119.74 110.93 1jbi s LYS 19 Ca -0.12 -0.86 -0.03 0.00 -1.00 0.00 0.00 55.97 53.96 1jbi s LYS 19 Cb 0.22 0.25 0.04 0.00 -2.06 0.00 0.00 37.83 36.27 1jbi s LYS 19 CO 0.78 -0.16 0.14 0.00 0.10 0.00 0.00 175.35 176.20 1jbi s ALA 20 N -3.04 -0.24 -0.37 0.59 0.00 0.10 -4.95 121.76 113.84 1jbi s ALA 20 Ca -0.01 0.66 -0.19 0.00 0.00 0.00 0.00 51.96 52.42 1jbi s ALA 20 Cb 0.01 -0.47 0.00 0.00 0.00 0.00 0.00 23.12 22.66 1jbi s ALA 20 CO -0.07 -0.18 0.54 -0.51 0.00 0.00 0.00 175.76 175.54 1jbi s ASP 21 N 1.25 6.32 0.06 0.00 1.01 -1.26 -0.56 116.67 123.48 1jbi s ASP 21 Ca -0.08 -0.09 0.08 0.00 0.71 0.00 0.00 52.55 53.16 1jbi s ASP 21 Cb -0.12 -2.28 -0.03 0.00 1.01 0.00 0.00 42.92 41.51 1jbi s ASP 21 CO -0.06 -0.53 -0.22 0.68 0.21 0.00 0.00 175.17 175.25 1jbi s VAL 22 N 2.46 1.78 -0.13 -1.27 -7.23 -0.08 -0.49 120.40 115.44 1jbi s VAL 22 Ca 0.19 -1.30 -0.06 0.00 -1.81 0.00 0.00 61.98 59.00 1jbi s VAL 22 Cb -0.15 -1.55 -0.04 0.00 0.56 0.00 0.00 36.38 35.20 1jbi s VAL 22 CO 0.14 0.19 0.09 -0.76 -0.31 0.00 0.00 175.10 174.45 1jbi s LEU 23 N -1.33 4.08 -0.61 1.32 2.01 -0.43 -0.73 118.68 122.98 1jbi s LEU 23 Ca 0.08 0.31 -0.03 0.00 0.01 0.00 0.00 54.13 54.49 1jbi s LEU 23 Cb -0.09 -1.99 0.16 0.00 0.01 0.00 0.00 46.19 44.28 1jbi s LEU 23 CO 0.02 0.35 0.43 0.00 1.01 0.00 0.00 176.35 178.16 1jbi s PRO 25 N 0.09 4.61 0.00 0.00 0.04 -1.26 -1.13 135.00 137.35 1jbi s PRO 25 Ca 0.16 1.41 0.00 0.00 0.04 0.00 0.00 61.00 62.61 1jbi s PRO 25 Cb -0.20 -2.91 0.00 0.00 0.04 0.00 0.00 34.50 31.43 1jbi s PRO 25 CO -0.04 0.29 0.00 0.41 0.04 0.00 0.00 177.00 177.70 1jbi n GLY 26 N 0.78 -0.97 0.00 0.56 0.00 -1.26 -4.51 105.19 99.79 1jbi n GLY 26 Ca 0.01 -1.65 0.12 0.00 0.00 0.00 0.00 46.02 44.50 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 -1.16 -0.97 3.60 -0.02 0.00 -1.26 -3.89 105.19 101.49 1jbi n GLY 27 Ca 0.00 -0.12 -0.32 0.00 0.00 0.00 0.00 46.02 45.57 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 -3.44 1.68 -0.77 0.00 0.04 -1.26 -4.66 135.00 126.60 1jbi s PRO 29 Ca 0.23 1.42 -0.14 0.00 0.04 0.00 0.00 61.00 62.55 1jbi s PRO 29 Cb -0.02 -1.81 -0.11 0.00 0.04 0.00 0.00 34.50 32.60 1jbi s PRO 29 CO 0.88 -2.12 1.94 1.28 0.04 0.00 0.00 177.00 179.02 1jbi n LEU 30 N -3.73 4.13 0.00 -3.56 4.77 -1.26 -4.49 117.00 112.86 1jbi n LEU 30 Ca 0.11 -2.74 0.00 0.00 -0.03 0.00 0.00 56.01 53.35 1jbi n LEU 30 Cb 0.52 -1.05 0.00 0.00 -2.33 0.00 0.00 43.42 40.56 1jbi n LEU 30 CO 0.51 -0.02 0.00 1.21 -1.33 0.00 0.00 177.39 177.75 1jbi n GLU 31 N 5.65 0.00 -3.69 3.23 4.07 -1.26 -4.96 120.64 123.67 1jbi n GLU 31 Ca 0.44 0.04 -0.29 0.00 -0.06 0.00 0.00 57.16 57.29 1jbi n GLU 31 Cb 0.26 -0.31 -0.13 0.00 -0.06 0.00 0.00 31.44 31.20 1jbi n GLU 31 CO 0.00 0.00 0.00 -1.21 -0.06 0.00 0.00 177.13 175.86 1jbi s GLU 32 N -0.44 1.28 -0.26 5.31 2.02 -1.26 -5.05 118.70 120.30 1jbi s GLU 32 Ca 0.00 -2.02 0.00 0.00 0.02 0.00 0.00 54.97 52.97 1jbi s GLU 32 Cb 0.00 -2.29 0.04 0.00 0.10 0.00 0.00 34.13 31.98 1jbi s GLU 32 CO 0.00 -1.18 -0.08 -0.06 0.02 0.00 0.00 175.26 173.96 1jbi s PHE 33 N 0.32 3.15 -0.18 1.61 0.08 -1.26 -4.94 117.98 116.76 1jbi s PHE 33 Ca 0.18 -1.91 0.00 0.00 0.12 0.00 0.00 56.93 55.33 1jbi s PHE 33 Cb -0.23 -2.01 0.04 0.00 -0.57 0.00 0.00 43.02 40.26 1jbi s PHE 33 CO -0.01 -0.81 -0.08 0.45 -0.10 0.00 0.00 175.22 174.67 1jbi s SER 34 N 1.23 3.06 0.08 1.36 0.15 -1.26 -4.70 113.70 113.61 1jbi s SER 34 Ca -0.04 -0.75 0.07 0.00 0.70 0.00 0.00 55.95 55.93 1jbi s SER 34 Cb -0.18 -1.06 -0.04 0.00 -1.71 0.00 0.00 66.02 63.03 1jbi s SER 34 CO -0.05 -0.16 -0.12 -0.69 1.20 0.00 0.00 173.24 173.42 1jbi s VAL 35 N 1.53 3.24 -0.39 4.45 1.01 -1.17 -3.49 120.40 125.58 1jbi s VAL 35 Ca 0.00 -1.20 0.02 0.00 0.00 0.00 0.00 61.98 60.81 1jbi s VAL 35 Cb -0.16 -2.47 0.11 0.00 0.00 0.00 0.00 36.38 33.87 1jbi s VAL 35 CO -0.08 0.20 0.14 -0.31 0.00 0.00 0.00 175.10 175.05 1jbi s TYR 36 N -1.11 2.78 0.00 5.22 1.51 -1.26 -1.12 117.35 123.36 1jbi s TYR 36 Ca 0.19 -2.60 0.00 0.00 -1.01 0.00 0.00 57.07 53.65 1jbi s TYR 36 Cb -0.11 -2.39 0.00 0.00 -0.11 0.00 0.00 41.96 39.35 1jbi s TYR 36 CO 0.11 -0.86 0.00 0.41 -1.11 0.00 0.00 175.55 174.10 1jbi n GLY 37 N 4.05 -0.10 3.86 0.71 0.00 -0.49 -0.38 105.19 112.84 1jbi n GLY 37 Ca 0.04 -1.56 -0.37 0.00 0.00 0.00 0.00 46.02 44.12 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 -1.46 6.61 0.00 1.61 4.22 -1.24 -4.32 114.94 120.36 1jbi s ASN 38 Ca 0.00 0.73 0.00 0.00 -2.14 0.00 0.00 52.86 51.45 1jbi s ASN 38 Cb 0.00 -2.16 0.00 0.00 1.28 0.00 0.00 41.25 40.37 1jbi s ASN 38 CO 0.00 0.34 0.00 -0.38 -2.04 0.00 0.00 177.10 175.02 1jbi n ILE 39 N 1.74 0.00 -2.76 0.54 2.08 -1.26 -4.62 119.36 115.08 1jbi n ILE 39 Ca -0.16 0.00 -0.43 0.00 0.56 0.00 0.00 62.75 62.73 1jbi n ILE 39 Cb 0.53 0.00 -0.03 0.00 -0.75 0.00 0.00 39.64 39.39 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 4.27 -0.37 1.39 1.01 -1.26 -4.15 120.40 121.29 1jbi s VAL 40 Ca 0.00 -0.76 -0.26 0.00 0.00 0.00 0.00 61.98 60.96 1jbi s VAL 40 Cb 0.00 -4.84 0.02 0.00 0.00 0.00 0.00 36.38 31.55 1jbi s VAL 40 CO 0.00 -1.65 0.92 -0.31 0.00 0.00 0.00 175.10 174.06 1jbi s TYR 41 N 4.07 3.07 0.85 5.22 2.02 0.25 -4.23 117.35 128.60 1jbi s TYR 41 Ca 0.33 0.75 -0.11 0.00 -0.37 0.00 0.00 57.07 57.68 1jbi s TYR 41 Cb -0.07 -3.65 0.11 0.00 -0.40 0.00 0.00 41.96 37.94 1jbi s TYR 41 CO -0.01 -0.83 1.15 0.00 -1.57 0.00 0.00 175.55 174.29 1jbi s ALA 42 N 3.47 1.77 0.20 3.71 0.00 0.49 0.00 121.76 131.40 1jbi s ALA 42 Ca 0.38 0.58 -0.06 0.00 0.00 0.00 0.00 51.96 52.86 1jbi s ALA 42 Cb -0.12 -3.42 0.31 0.00 0.00 0.00 0.00 23.12 19.90 1jbi s ALA 42 CO 0.19 -2.38 1.11 0.45 0.00 0.00 0.00 175.76 175.14 1jbi n SER 43 N -3.78 -0.28 0.30 0.00 2.88 -0.59 -1.02 113.62 111.13 1jbi n SER 43 Ca 0.12 1.23 0.18 0.00 -1.33 0.00 0.00 58.87 59.07 1jbi n SER 43 Cb 0.52 -0.36 0.92 0.00 -0.75 0.00 0.00 64.21 64.53 1jbi n SER 43 CO 0.00 0.00 0.00 1.62 -1.23 0.00 0.00 175.04 175.43 1jbi h VAL 44 N 0.00 0.17 -3.70 2.46 3.04 -1.90 -0.92 116.25 115.40 1jbi h VAL 44 Ca 0.33 -0.30 -0.53 0.00 -1.01 0.00 0.00 66.70 65.19 1jbi h VAL 44 Cb 0.51 1.25 0.08 0.00 -2.01 0.00 0.00 31.29 31.12 1jbi h VAL 44 CO -0.73 0.03 0.77 -0.44 -1.01 0.00 0.00 177.57 176.19 1jbi s SER 45 N -5.62 6.50 0.48 3.17 0.01 -0.19 -4.58 113.70 113.47 1jbi s SER 45 Ca -0.03 2.88 -0.24 0.00 1.31 0.00 0.00 55.95 59.87 1jbi s SER 45 Cb 0.12 -2.65 -0.07 0.00 0.21 0.00 0.00 66.02 63.63 1jbi s SER 45 CO 0.50 -0.77 1.35 -0.55 0.41 0.00 0.00 173.24 174.18 1jbi s SER 46 N 0.00 5.77 0.18 2.44 0.15 -1.23 -1.08 113.70 119.93 1jbi s SER 46 Ca 0.55 2.74 -0.10 0.00 0.70 0.00 0.00 55.95 59.84 1jbi s SER 46 Cb -0.44 -2.64 0.09 0.00 -1.71 0.00 0.00 66.02 61.32 1jbi s SER 46 CO 0.54 -1.23 1.70 0.40 1.20 0.00 0.00 173.24 175.85 1jbi h ILE 47 N 1.97 1.26 0.16 6.45 2.04 -1.34 -0.32 117.51 127.72 1jbi h ILE 47 Ca -0.50 -0.93 -0.01 0.00 1.00 0.00 0.00 64.86 64.42 1jbi h ILE 47 Cb 1.27 0.63 0.00 0.00 -0.74 0.00 0.00 36.82 37.98 1jbi h ILE 47 CO 0.60 0.35 -0.08 0.00 0.00 0.00 0.00 178.15 179.02 1jbi h GLY 49 N -0.27 -0.67 0.43 0.00 0.00 -1.87 0.72 103.07 101.41 1jbi h GLY 49 Ca -0.02 0.48 0.06 0.00 0.00 0.00 0.00 47.33 47.84 1jbi h GLY 49 CO 0.04 -0.23 -0.08 0.00 0.00 0.00 0.00 176.54 176.27 1jbi h ALA 50 N 0.12 0.18 0.14 3.60 0.00 -1.02 -0.58 119.26 121.70 1jbi h ALA 50 Ca 0.07 0.11 -0.01 0.00 0.00 0.00 0.00 54.91 55.08 1jbi h ALA 50 Cb 0.62 0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.63 1jbi h ALA 50 CO -0.34 -0.47 -0.07 0.00 0.00 0.00 0.00 179.25 178.37 1jbi h ALA 51 N 1.27 -0.19 -0.31 0.00 0.00 -0.29 0.17 119.26 119.90 1jbi h ALA 51 Ca 0.13 -0.13 -0.08 0.00 0.00 0.00 0.00 54.91 54.83 1jbi h ALA 51 Cb 0.21 0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 1jbi h ALA 51 CO -0.29 -0.50 -0.15 0.28 0.00 0.00 0.00 179.25 178.59 1jbi h VAL 52 N -0.40 1.24 -0.12 0.00 2.07 -0.85 -0.25 116.25 117.94 1jbi h VAL 52 Ca -0.02 -1.10 -0.01 0.00 0.82 0.00 0.00 66.70 66.38 1jbi h VAL 52 Cb 0.32 1.17 -0.00 0.00 -1.52 0.00 0.00 31.29 31.26 1jbi h VAL 52 CO 0.03 0.36 0.03 -0.74 0.02 0.00 0.00 177.57 177.27 1jbi h HIS 53 N 0.50 0.21 0.00 1.57 6.17 -0.99 -2.57 115.15 120.04 1jbi h HIS 53 Ca 0.09 -0.03 -0.00 0.00 0.71 0.00 0.00 60.37 61.14 1jbi h HIS 53 Cb 0.55 -0.06 -0.00 0.00 2.52 0.00 0.00 27.41 30.42 1jbi h HIS 53 CO 0.02 0.37 -0.01 -0.09 0.71 0.00 0.00 177.93 178.93 1jbi h ARG 54 N -0.01 0.00 -0.44 5.26 9.65 -0.72 -3.44 114.38 124.67 1jbi h ARG 54 Ca 0.04 0.00 -0.07 0.00 -1.10 0.00 0.00 59.98 58.85 1jbi h ARG 54 Cb 0.27 0.00 -0.01 0.00 -1.39 0.00 0.00 29.97 28.84 1jbi h ARG 54 CO 0.00 0.01 -0.09 0.41 2.80 0.00 0.00 179.97 183.10 1jbi n GLY 55 N -1.19 0.30 0.17 2.80 0.00 -0.48 -4.96 105.19 101.83 1jbi n GLY 55 Ca -0.03 -0.77 -0.15 0.00 0.00 0.00 0.00 46.02 45.07 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 1.35 -4.10 1.61 2.07 -1.35 -3.47 116.25 112.37 1jbi h VAL 56 Ca -0.08 -1.69 -0.13 0.00 0.82 0.00 0.00 66.70 65.62 1jbi h VAL 56 Cb 0.91 2.04 -0.16 0.00 -1.52 0.00 0.00 31.29 32.56 1jbi h VAL 56 CO 0.10 0.51 -0.63 0.27 0.02 0.00 0.00 177.57 177.84 1jbi s ILE 57 N -3.88 0.18 1.05 4.57 -4.36 -1.24 -4.94 121.20 112.58 1jbi s ILE 57 Ca -0.13 -1.51 -0.16 0.00 -0.26 0.00 0.00 60.65 58.59 1jbi s ILE 57 Cb 0.06 -1.22 0.22 0.00 1.25 0.00 0.00 42.46 42.77 1jbi s ILE 57 CO 0.82 -0.83 1.18 -0.44 0.24 0.00 0.00 174.94 175.90 1jbi s SER 58 N -2.58 2.30 -1.07 4.36 0.01 -1.26 -4.00 113.70 111.45 1jbi s SER 58 Ca 0.02 0.63 -0.20 0.00 1.31 0.00 0.00 55.95 57.71 1jbi s SER 58 Cb 0.04 -0.92 -0.07 0.00 0.21 0.00 0.00 66.02 65.28 1jbi s SER 58 CO -0.08 -3.27 1.97 -3.20 0.41 0.00 0.00 173.24 169.07 1jbi n ASN 59 N -4.19 3.23 0.00 2.44 5.15 -1.26 -3.88 115.26 116.75 1jbi n ASN 59 Ca 0.12 -2.75 0.00 0.00 -0.60 0.00 0.00 54.58 51.35 1jbi n ASN 59 Cb 0.59 -1.44 0.00 0.00 -0.53 0.00 0.00 39.78 38.40 1jbi n ASN 59 CO 0.00 0.00 0.00 -0.24 1.40 0.00 0.00 177.26 178.42 1jbi n SER 60 N 8.77 0.00 0.00 1.20 2.88 -1.20 -4.87 113.62 120.40 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 -2.54 0.00 0.46 0.00 -1.25 -4.27 105.19 97.59 1jbi n GLY 61 Ca 0.00 -1.66 0.00 0.00 0.00 0.00 0.00 46.02 44.36 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 -0.47 1.78 3.78 -0.02 0.00 -0.28 -4.80 105.19 105.18 1jbi n GLY 62 Ca 0.00 -2.06 -0.37 0.00 0.00 0.00 0.00 46.02 43.59 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 -1.43 4.06 0.13 1.61 0.04 -1.26 -1.04 135.00 137.11 1jbi s PRO 63 Ca 0.00 1.58 -0.09 0.00 0.04 0.00 0.00 61.00 62.53 1jbi s PRO 63 Cb 0.00 -2.51 -0.00 0.00 0.04 0.00 0.00 34.50 32.03 1jbi s PRO 63 CO 0.00 -0.25 0.24 0.08 0.04 0.00 0.00 177.00 177.12 1jbi s VAL 64 N -1.63 0.10 -0.27 -0.36 1.01 0.09 -4.95 120.40 114.39 1jbi s VAL 64 Ca 0.59 -1.26 -0.01 0.00 0.00 0.00 0.00 61.98 61.30 1jbi s VAL 64 Cb -0.24 -1.58 0.08 0.00 0.00 0.00 0.00 36.38 34.64 1jbi s VAL 64 CO 0.29 -0.46 0.06 -0.60 0.00 0.00 0.00 175.10 174.39 1jbi s ARG 65 N -3.91 0.85 0.34 2.72 3.52 -0.36 -0.90 118.95 121.20 1jbi s ARG 65 Ca 0.11 -0.93 -0.16 0.00 -0.13 0.00 0.00 55.73 54.62 1jbi s ARG 65 Cb 0.04 -2.15 -0.09 0.00 -1.56 0.00 0.00 34.95 31.19 1jbi s ARG 65 CO -0.06 -0.85 0.77 0.08 -0.81 0.00 0.00 175.30 174.44 1jbi s VAL 66 N 1.62 4.63 -0.15 7.11 1.01 0.28 -0.20 120.40 134.69 1jbi s VAL 66 Ca 0.05 1.04 -0.02 0.00 0.00 0.00 0.00 61.98 63.05 1jbi s VAL 66 Cb -0.17 -3.61 0.04 0.00 0.00 0.00 0.00 36.38 32.64 1jbi s VAL 66 CO -0.18 -0.21 0.00 -0.31 0.00 0.00 0.00 175.10 174.40 1jbi s TYR 67 N -2.02 1.11 0.81 5.22 2.02 0.01 -0.72 117.35 123.78 1jbi s TYR 67 Ca 0.56 -0.71 -0.11 0.00 -0.37 0.00 0.00 57.07 56.43 1jbi s TYR 67 Cb -0.10 -1.04 0.08 0.00 -0.40 0.00 0.00 41.96 40.50 1jbi s TYR 67 CO 0.17 -0.53 1.12 -1.54 -1.57 0.00 0.00 175.55 173.20 1jbi s SER 68 N 1.83 3.97 0.03 2.29 1.04 -0.36 -0.75 113.70 121.76 1jbi s SER 68 Ca 0.01 1.99 0.02 0.00 0.48 0.00 0.00 55.95 58.45 1jbi s SER 68 Cb -0.15 -2.54 -0.02 0.00 0.10 0.00 0.00 66.02 63.41 1jbi s SER 68 CO -0.07 -2.40 -0.07 -0.22 0.98 0.00 0.00 173.24 171.46 1jbi s LEU 69 N -6.06 2.22 0.00 2.42 0.20 0.23 -4.74 118.68 112.95 1jbi s LEU 69 Ca 0.64 -0.48 -0.20 0.00 0.69 0.00 0.00 54.13 54.78 1jbi s LEU 69 Cb -0.20 -0.15 0.30 0.00 -0.43 0.00 0.00 46.19 45.71 1jbi s LEU 69 CO 0.55 -0.18 0.81 -0.81 -0.29 0.00 0.00 176.35 176.44 1jbi n PRO 70 N 1.68 -3.84 -1.68 0.98 -0.04 -1.26 -2.06 135.00 128.77 1jbi n PRO 70 Ca -0.22 -1.34 -0.41 0.00 -0.04 0.00 0.00 63.50 61.50 1jbi n PRO 70 Cb 0.55 -1.53 0.01 0.00 -0.04 0.00 0.00 33.50 32.50 1jbi n PRO 70 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1jbi n GLY 71 N -4.45 0.39 3.21 0.55 0.00 -1.26 -3.09 105.19 100.53 1jbi n GLY 71 Ca 0.12 0.17 -0.12 0.00 0.00 0.00 0.00 46.02 46.19 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 -2.22 1.10 0.31 1.61 1.81 -0.99 -4.91 118.95 115.65 1jbi s ARG 72 Ca 0.62 -1.55 0.03 0.00 -1.72 0.00 0.00 55.73 53.12 1jbi s ARG 72 Cb -0.51 0.06 -0.04 0.00 -0.45 0.00 0.00 34.95 34.01 1jbi s ARG 72 CO 0.57 -0.26 0.16 -1.83 -0.68 0.00 0.00 175.30 173.25 1jbi s GLU 73 N -4.04 1.60 -1.31 3.54 1.03 -1.26 -2.58 118.70 115.68 1jbi s GLU 73 Ca 0.29 -1.91 -0.18 0.00 0.03 0.00 0.00 54.97 53.20 1jbi s GLU 73 Cb 0.07 -0.11 0.02 0.00 -0.80 0.00 0.00 34.13 33.31 1jbi s GLU 73 CO 0.06 -0.45 0.51 0.09 -1.33 0.00 0.00 175.26 174.14 1jbi n ASN 74 N -0.93 -2.55 -4.77 0.83 4.13 -1.26 -4.94 115.26 105.77 1jbi n ASN 74 Ca 0.01 -1.18 -0.29 0.00 1.68 0.00 0.00 54.58 54.80 1jbi n ASN 74 Cb 0.65 -2.30 0.13 0.00 -1.54 0.00 0.00 39.78 36.73 1jbi n ASN 74 CO 0.00 0.00 0.00 -0.31 0.28 0.00 0.00 177.26 177.23 1jbi s TYR 75 N -3.78 2.49 0.27 3.10 1.51 -1.26 -5.07 117.35 114.61 1jbi s TYR 75 Ca 0.29 0.96 0.03 0.00 -1.01 0.00 0.00 57.07 57.34 1jbi s TYR 75 Cb -0.14 -3.30 -0.04 0.00 -0.11 0.00 0.00 41.96 38.38 1jbi s TYR 75 CO 0.94 -2.34 0.18 -1.12 -1.11 0.00 0.00 175.55 172.10 1jbi s SER 76 N -3.86 1.08 -0.17 2.29 0.01 -1.26 -4.71 113.70 107.07 1jbi s SER 76 Ca 0.63 -1.55 -0.01 0.00 1.31 0.00 0.00 55.95 56.33 1jbi s SER 76 Cb -0.16 0.43 -0.00 0.00 0.21 0.00 0.00 66.02 66.50 1jbi s SER 76 CO 0.54 -0.92 -0.11 -0.44 0.41 0.00 0.00 173.24 172.72 1jbi s SER 77 N -3.30 3.91 -0.09 2.44 0.01 -1.26 -3.26 113.70 112.15 1jbi s SER 77 Ca 0.38 -0.42 -0.08 0.00 1.31 0.00 0.00 55.95 57.14 1jbi s SER 77 Cb 0.05 -1.63 0.02 0.00 0.21 0.00 0.00 66.02 64.68 1jbi s SER 77 CO 0.18 0.06 0.24 -0.69 0.41 0.00 0.00 173.24 173.45 1jbi s VAL 78 N 0.97 -0.00 0.01 3.43 1.01 -1.24 -4.96 120.40 119.62 1jbi s VAL 78 Ca -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 61.98 61.96 1jbi s VAL 78 Cb -0.15 -0.34 -0.04 0.00 0.00 0.00 0.00 36.38 35.85 1jbi s VAL 78 CO -0.01 0.00 0.10 -0.62 0.00 0.00 0.00 175.10 174.56 1jbi s ASP 79 N 0.15 5.75 -0.17 3.32 -1.08 -1.26 -2.60 116.67 120.78 1jbi s ASP 79 Ca -0.00 0.15 -0.12 0.00 -0.52 0.00 0.00 52.55 52.06 1jbi s ASP 79 Cb -0.02 -1.66 0.05 0.00 -1.46 0.00 0.00 42.92 39.83 1jbi s ASP 79 CO 0.00 0.26 0.43 0.00 0.52 0.00 0.00 175.17 176.37 1jbi s ALA 80 N -1.24 -1.08 -1.29 3.66 0.00 -1.09 -4.92 121.76 115.80 1jbi s ALA 80 Ca 0.24 1.44 0.00 0.00 0.00 0.00 0.00 51.96 53.64 1jbi s ALA 80 Cb -0.12 -0.86 0.00 0.00 0.00 0.00 0.00 23.12 22.14 1jbi s ALA 80 CO 0.16 -0.24 0.00 0.09 0.00 0.00 0.00 175.76 175.76 1jbi n ASN 81 N 3.72 -3.76 0.00 0.00 3.02 -1.26 -1.65 115.26 115.33 1jbi n ASN 81 Ca -0.19 0.26 0.00 0.00 -0.03 0.00 0.00 54.58 54.62 1jbi n ASN 81 Cb 0.56 -3.36 0.00 0.00 -0.61 0.00 0.00 39.78 36.37 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 -0.49 0.58 3.51 7.41 0.00 -1.26 -4.99 105.19 109.95 1jbi n GLY 82 Ca -0.14 -0.20 -0.37 0.00 0.00 0.00 0.00 46.02 45.31 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 4.69 -0.10 -0.61 -1.09 -0.66 -5.09 121.20 116.34 1jbi s ILE 83 Ca 0.00 -0.04 -0.04 0.00 -2.23 0.00 0.00 60.65 58.33 1jbi s ILE 83 Cb 0.00 -3.21 -0.04 0.00 -1.58 0.00 0.00 42.46 37.64 1jbi s ILE 83 CO 0.00 0.31 0.07 -1.58 -1.23 0.00 0.00 174.94 172.51 1jbi s GLN 84 N 1.61 3.21 0.04 2.79 2.00 -1.26 -2.67 119.66 125.37 1jbi s GLN 84 Ca 0.06 -0.28 0.03 0.00 -2.00 0.00 0.00 55.36 53.18 1jbi s GLN 84 Cb -0.15 -2.99 -0.04 0.00 0.80 0.00 0.00 33.01 30.63 1jbi s GLN 84 CO 0.06 0.74 -0.02 -1.54 -0.50 0.00 0.00 175.29 174.02 1jbi s SER 85 N -0.99 4.91 -0.08 6.67 1.04 -1.07 -3.03 113.70 121.15 1jbi s SER 85 Ca 0.15 -0.12 0.04 0.00 0.48 0.00 0.00 55.95 56.50 1jbi s SER 85 Cb -0.12 -1.19 -0.00 0.00 0.10 0.00 0.00 66.02 64.81 1jbi s SER 85 CO 0.04 0.24 -0.21 0.00 0.98 0.00 0.00 173.24 174.28 1jbi s GLN 86 N -1.79 2.53 1.05 4.02 -2.07 -0.28 -3.72 119.66 119.40 1jbi s GLN 86 Ca 0.21 -0.77 -0.14 0.00 -1.82 0.00 0.00 55.36 52.84 1jbi s GLN 86 Cb -0.11 -2.02 0.15 0.00 -1.09 0.00 0.00 33.01 29.94 1jbi s GLN 86 CO 0.12 0.21 0.60 0.00 -1.32 0.00 0.00 175.29 174.91 1jbi n MET 87 N 3.38 -1.28 -4.14 9.60 0.00 -1.20 -1.39 117.12 122.08 1jbi n MET 87 Ca -0.19 -0.34 -0.09 0.00 0.00 0.00 0.00 57.70 57.08 1jbi n MET 87 Cb 0.53 -2.00 -0.10 0.00 0.00 0.00 0.00 33.22 31.65 1jbi n MET 87 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 175.97 175.46 1jbi s LEU 88 N -3.88 1.96 -1.17 3.17 1.02 -1.26 -4.83 118.68 113.69 1jbi s LEU 88 Ca 0.62 -1.16 -0.11 0.00 0.02 0.00 0.00 54.13 53.50 1jbi s LEU 88 Cb -0.20 0.26 0.23 0.00 0.02 0.00 0.00 46.19 46.50 1jbi s LEU 88 CO 0.65 -0.69 1.34 -1.54 0.02 0.00 0.00 176.35 176.12 1jbi n SER 89 N -0.05 5.43 -3.02 2.29 3.41 -1.26 -4.28 113.62 116.14 1jbi n SER 89 Ca -0.08 -3.04 -0.10 0.00 -0.26 0.00 0.00 58.87 55.39 1jbi n SER 89 Cb 0.63 -1.46 0.05 0.00 -0.26 0.00 0.00 64.21 63.17 1jbi n SER 89 CO 0.00 0.00 0.00 -1.14 -0.16 0.00 0.00 175.04 173.74 1jbi n ARG 90 N 3.96 -1.82 -2.82 4.33 0.63 -1.26 -4.95 116.66 114.72 1jbi n ARG 90 Ca 0.31 0.91 -0.42 0.00 -0.92 0.00 0.00 57.85 57.74 1jbi n ARG 90 Cb 0.40 -5.36 -0.04 0.00 0.45 0.00 0.00 32.46 27.92 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 -3.27 3.45 0.00 -0.14 -0.11 -1.07 -4.85 118.94 112.95 1jbi s TRP 91 Ca 0.32 1.37 0.00 0.00 1.22 0.00 0.00 56.10 59.01 1jbi s TRP 91 Cb -0.04 -3.07 0.00 0.00 -1.50 0.00 0.00 33.47 28.86 1jbi s TRP 91 CO 0.66 -0.23 1.27 0.43 -4.62 0.00 0.00 176.95 174.46 1jbi n SER 92 N 5.15 3.60 -3.36 5.86 7.64 -1.26 -2.34 113.62 128.90 1jbi n SER 92 Ca 0.06 -2.06 0.02 0.00 1.01 0.00 0.00 58.87 57.90 1jbi n SER 92 Cb 0.49 -0.67 -0.03 0.00 -1.01 0.00 0.00 64.21 62.98 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 0.05 -2.61 0.32 -0.43 0.00 -1.26 -4.09 121.76 113.73 1jbi s ALA 93 Ca 0.00 1.96 0.03 0.00 0.00 0.00 0.00 51.96 53.96 1jbi s ALA 93 Cb 0.00 -2.10 -0.01 0.00 0.00 0.00 0.00 23.12 21.01 1jbi s ALA 93 CO 0.00 -1.12 0.12 0.43 0.00 0.00 0.00 175.76 175.19 1jbi n SER 94 N 5.26 1.07 -3.81 0.00 7.64 -0.87 -1.53 113.62 121.37 1jbi n SER 94 Ca -0.08 -2.70 -0.08 0.00 1.01 0.00 0.00 58.87 57.02 1jbi n SER 94 Cb 0.52 0.83 -0.03 0.00 -1.01 0.00 0.00 64.21 64.52 1jbi n SER 94 CO 0.00 0.00 0.00 0.72 -3.01 0.00 0.00 175.04 172.75 1jbi s PHE 95 N -2.76 0.08 -0.06 1.43 -0.71 0.10 -0.60 117.98 115.45 1jbi s PHE 95 Ca 0.17 -0.51 -0.08 0.00 -1.04 0.00 0.00 56.93 55.47 1jbi s PHE 95 Cb 0.01 0.51 0.02 0.00 -1.21 0.00 0.00 43.02 42.34 1jbi s PHE 95 CO 0.12 -1.17 0.21 -0.08 -1.34 0.00 0.00 175.22 172.95 1jbi s THR 96 N -3.80 0.02 0.28 -4.49 -1.32 0.07 -0.58 115.64 105.81 1jbi s THR 96 Ca 0.16 -0.14 0.07 0.00 -1.21 0.00 0.00 61.69 60.58 1jbi s THR 96 Cb -0.04 -0.34 -0.03 0.00 -1.51 0.00 0.00 72.50 70.57 1jbi s THR 96 CO 0.09 -0.07 0.20 0.54 -2.21 0.00 0.00 174.62 173.16 1jbi s VAL 97 N -0.20 4.05 0.37 5.08 0.11 -1.26 -0.81 120.40 127.73 1jbi s VAL 97 Ca -0.03 -1.46 -0.13 0.00 -2.93 0.00 0.00 61.98 57.43 1jbi s VAL 97 Cb -0.03 -3.27 0.04 0.00 -1.53 0.00 0.00 36.38 31.59 1jbi s VAL 97 CO 0.01 -0.30 0.72 0.42 -3.33 0.00 0.00 175.10 172.62 1jbi s THR 98 N -2.21 0.00 0.12 5.04 -4.23 0.71 -4.95 115.64 110.13 1jbi s THR 98 Ca 0.35 -1.12 0.03 0.00 -1.18 0.00 0.00 61.69 59.76 1jbi s THR 98 Cb -0.07 -2.76 -0.04 0.00 1.34 0.00 0.00 72.50 70.98 1jbi s THR 98 CO 0.25 0.00 0.19 -0.76 -0.54 0.00 0.00 174.62 173.75 1jbi s LEU 99 N -3.09 4.09 0.00 4.79 1.43 -1.26 -1.23 118.68 123.41 1jbi s LEU 99 Ca 0.18 0.08 0.00 0.00 -1.03 0.00 0.00 54.13 53.36 1jbi s LEU 99 Cb -0.04 -2.70 0.00 0.00 0.03 0.00 0.00 46.19 43.47 1jbi s LEU 99 CO 0.13 0.11 0.47 1.21 0.23 0.00 0.00 176.35 178.50