#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 -4.65 0.69 1.79 0.00 -1.26 -5.16 121.76 113.16 1jbi s ALA 2 Ca 0.00 1.47 -0.13 0.00 0.00 0.00 0.00 51.96 53.30 1jbi s ALA 2 Cb 0.00 -2.96 0.02 0.00 0.00 0.00 0.00 23.12 20.18 1jbi s ALA 2 CO 0.00 -2.23 1.10 -1.25 0.00 0.00 0.00 175.76 173.37 1jbi s PRO 3 N 2.89 2.68 -0.12 0.00 0.04 -1.26 -4.61 135.00 134.62 1jbi s PRO 3 Ca 0.32 1.27 0.01 0.00 0.04 0.00 0.00 61.00 62.64 1jbi s PRO 3 Cb 0.01 -1.94 -0.01 0.00 0.04 0.00 0.00 34.50 32.60 1jbi s PRO 3 CO -0.21 -1.33 -0.15 0.42 0.04 0.00 0.00 177.00 175.77 1jbi s ILE 4 N -2.58 2.86 -0.23 0.56 1.09 -0.16 -5.00 121.20 117.75 1jbi s ILE 4 Ca 0.64 -0.73 -0.26 0.00 -1.10 0.00 0.00 60.65 59.20 1jbi s ILE 4 Cb -0.19 -2.18 -0.00 0.00 -1.06 0.00 0.00 42.46 39.03 1jbi s ILE 4 CO 0.47 0.53 0.89 0.00 -0.10 0.00 0.00 174.94 176.73 1jbi s ALA 5 N 0.32 3.64 0.17 9.38 0.00 -1.26 -0.87 121.76 133.13 1jbi s ALA 5 Ca -0.12 -0.02 0.10 0.00 0.00 0.00 0.00 51.96 51.91 1jbi s ALA 5 Cb -0.16 -3.35 -0.04 0.00 0.00 0.00 0.00 23.12 19.57 1jbi s ALA 5 CO 0.06 -0.92 -0.16 0.96 0.00 0.00 0.00 175.76 175.71 1jbi s ILE 6 N 2.83 2.86 -0.74 0.00 -5.25 -0.57 -4.94 121.20 115.38 1jbi s ILE 6 Ca 0.38 -1.72 -0.01 0.00 -0.99 0.00 0.00 60.65 58.31 1jbi s ILE 6 Cb -0.15 -2.38 0.39 0.00 2.95 0.00 0.00 42.46 43.27 1jbi s ILE 6 CO 0.08 -0.05 1.93 1.07 -1.79 0.00 0.00 174.94 176.18 1jbi n THR 7 N 0.31 3.48 -0.80 8.37 5.66 -1.26 -4.06 114.28 126.00 1jbi n THR 7 Ca -0.13 -3.89 -0.04 0.00 -3.05 0.00 0.00 64.05 56.95 1jbi n THR 7 Cb 0.55 -1.21 -0.02 0.00 -1.55 0.00 0.00 70.33 68.10 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 -1.32 0.00 -1.98 0.00 7.35 -1.26 -4.63 117.46 115.62 1jbi n PHE 9 Ca -0.04 0.00 -0.42 0.00 -0.76 0.00 0.00 57.45 56.23 1jbi n PHE 9 Cb 0.31 0.00 -0.03 0.00 0.35 0.00 0.00 39.48 40.11 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 -0.15 2.77 0.41 -2.13 2.01 -1.26 -4.93 115.64 112.36 1jbi s THR 10 Ca 0.00 0.55 0.07 0.00 0.31 0.00 0.00 61.69 62.62 1jbi s THR 10 Cb 0.00 -3.35 0.01 0.00 0.01 0.00 0.00 72.50 69.16 1jbi s THR 10 CO 0.00 0.04 0.56 -0.13 -0.69 0.00 0.00 174.62 174.40 1jbi s ARG 11 N 1.17 2.89 0.00 4.92 0.52 -1.26 -2.74 118.95 124.45 1jbi s ARG 11 Ca 0.69 -1.11 0.02 0.00 -0.52 0.00 0.00 55.73 54.81 1jbi s ARG 11 Cb -0.42 -2.75 0.10 0.00 0.52 0.00 0.00 34.95 32.40 1jbi s ARG 11 CO 0.31 -0.21 0.92 0.41 0.02 0.00 0.00 175.30 176.74 1jbi n GLY 12 N -1.84 -0.40 0.28 -3.53 0.00 -0.39 -1.66 105.19 97.65 1jbi n GLY 12 Ca 0.05 -0.01 -0.12 0.00 0.00 0.00 0.00 46.02 45.95 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 1.03 0.12 0.99 3.38 -1.46 -3.38 115.31 115.99 1jbi h LEU 13 Ca 0.00 -0.40 -0.01 0.00 0.09 0.00 0.00 57.88 57.56 1jbi h LEU 13 Cb 0.02 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 40.49 1jbi h LEU 13 CO 0.00 1.20 -0.06 0.44 0.09 0.00 0.00 178.44 180.12 1jbi h ASP 14 N 0.85 -0.14 -3.36 -0.43 3.32 -1.64 -3.42 116.42 111.59 1jbi h ASP 14 Ca 0.10 0.00 -0.59 0.00 0.02 0.00 0.00 57.03 56.57 1jbi h ASP 14 Cb 0.82 0.04 -0.10 0.00 0.22 0.00 0.00 39.33 40.31 1jbi h ASP 14 CO 0.07 0.13 0.68 -0.63 -1.72 0.00 0.00 179.24 177.77 1jbi s ILE 15 N -2.01 4.32 -0.08 0.35 1.01 -1.26 -4.86 121.20 118.68 1jbi s ILE 15 Ca -0.02 0.60 0.21 0.00 0.00 0.00 0.00 60.65 61.44 1jbi s ILE 15 Cb 0.00 -4.55 0.43 0.00 0.01 0.00 0.00 42.46 38.34 1jbi s ILE 15 CO 0.07 -1.08 1.19 0.54 0.00 0.00 0.00 174.94 175.66 1jbi n ARG 16 N 7.61 0.57 -1.45 2.79 1.74 -1.26 -4.86 116.66 121.81 1jbi n ARG 16 Ca 0.05 -2.47 -0.29 0.00 -0.77 0.00 0.00 57.85 54.37 1jbi n ARG 16 Cb 0.48 -0.58 0.13 0.00 -1.02 0.00 0.00 32.46 31.47 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 -1.16 1.38 0.21 5.56 -0.14 -1.26 -4.94 119.74 119.39 1jbi s LYS 17 Ca 0.35 0.51 -0.11 0.00 -1.36 0.00 0.00 55.97 55.36 1jbi s LYS 17 Cb 0.38 -1.85 0.27 0.00 -1.68 0.00 0.00 37.83 34.95 1jbi s LYS 17 CO -0.13 -2.08 1.68 1.49 -0.76 0.00 0.00 175.35 175.54 1jbi h GLU 18 N -1.42 0.14 -2.74 1.68 4.81 -1.97 -3.36 114.58 111.72 1jbi h GLU 18 Ca -0.50 -0.01 -0.11 0.00 -0.13 0.00 0.00 59.36 58.61 1jbi h GLU 18 Cb 1.30 -0.03 -0.23 0.00 0.63 0.00 0.00 28.75 30.43 1jbi h GLU 18 CO 0.59 0.09 -0.21 -1.59 -0.73 0.00 0.00 179.01 177.17 1jbi s LYS 19 N -6.15 0.57 -0.02 1.92 -2.85 -1.26 -0.87 119.74 111.09 1jbi s LYS 19 Ca -0.13 0.38 -0.07 0.00 -1.00 0.00 0.00 55.97 55.14 1jbi s LYS 19 Cb 0.18 0.27 0.01 0.00 -2.06 0.00 0.00 37.83 36.23 1jbi s LYS 19 CO 0.73 -0.11 0.15 0.00 0.10 0.00 0.00 175.35 176.23 1jbi s ALA 20 N -0.25 -0.36 -0.27 0.59 0.00 -0.15 -5.00 121.76 116.31 1jbi s ALA 20 Ca -0.04 0.07 -0.06 0.00 0.00 0.00 0.00 51.96 51.93 1jbi s ALA 20 Cb -0.03 -0.02 -0.00 0.00 0.00 0.00 0.00 23.12 23.07 1jbi s ALA 20 CO 0.02 -0.17 0.05 -0.51 0.00 0.00 0.00 175.76 175.16 1jbi s ASP 21 N -0.90 4.97 0.04 0.00 1.01 -1.26 -0.79 116.67 119.73 1jbi s ASP 21 Ca -0.10 -0.54 0.09 0.00 0.71 0.00 0.00 52.55 52.71 1jbi s ASP 21 Cb -0.05 -1.86 -0.03 0.00 1.01 0.00 0.00 42.92 41.99 1jbi s ASP 21 CO 0.01 -0.12 -0.25 0.68 0.21 0.00 0.00 175.17 175.70 1jbi s VAL 22 N 1.52 2.26 -0.15 -1.27 -7.23 0.10 -0.99 120.40 114.64 1jbi s VAL 22 Ca 0.04 -1.32 0.02 0.00 -1.81 0.00 0.00 61.98 58.90 1jbi s VAL 22 Cb -0.16 -1.89 0.01 0.00 0.56 0.00 0.00 36.38 34.90 1jbi s VAL 22 CO 0.02 0.38 -0.20 -0.76 -0.31 0.00 0.00 175.10 174.23 1jbi s LEU 23 N -1.22 2.20 -0.56 1.32 2.01 -0.05 -0.38 118.68 122.00 1jbi s LEU 23 Ca 0.12 -0.58 -0.08 0.00 0.01 0.00 0.00 54.13 53.60 1jbi s LEU 23 Cb -0.10 -1.48 0.14 0.00 0.01 0.00 0.00 46.19 44.77 1jbi s LEU 23 CO 0.02 0.07 0.42 0.00 1.01 0.00 0.00 176.35 177.88 1jbi s PRO 25 N 0.79 3.60 0.00 0.00 0.04 -1.26 -0.81 135.00 137.37 1jbi s PRO 25 Ca 0.11 0.38 0.00 0.00 0.04 0.00 0.00 61.00 61.52 1jbi s PRO 25 Cb -0.22 -2.31 0.00 0.00 0.04 0.00 0.00 34.50 32.01 1jbi s PRO 25 CO -0.03 -0.25 0.00 0.41 0.04 0.00 0.00 177.00 177.17 1jbi n GLY 26 N -2.19 1.13 0.00 0.56 0.00 -1.26 -4.62 105.19 98.81 1jbi n GLY 26 Ca 0.02 -0.97 0.00 0.00 0.00 0.00 0.00 46.02 45.07 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 0.00 0.74 3.27 -0.02 0.00 -1.21 -4.85 105.19 103.13 1jbi n GLY 27 Ca 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.86 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 -3.73 1.29 -1.42 0.00 0.04 -1.26 -4.64 135.00 125.27 1jbi s PRO 29 Ca 0.01 0.85 -0.11 0.00 0.04 0.00 0.00 61.00 61.79 1jbi s PRO 29 Cb -0.00 -1.81 -0.05 0.00 0.04 0.00 0.00 34.50 32.68 1jbi s PRO 29 CO 0.56 -2.23 2.56 1.28 0.04 0.00 0.00 177.00 179.21 1jbi n LEU 30 N -3.88 7.37 -0.09 -3.56 4.77 -1.26 -4.35 117.00 116.00 1jbi n LEU 30 Ca 0.07 -3.99 -0.17 0.00 -0.03 0.00 0.00 56.01 51.88 1jbi n LEU 30 Cb 0.55 -1.49 -0.11 0.00 -2.33 0.00 0.00 43.42 40.04 1jbi n LEU 30 CO 0.55 1.42 -0.18 -0.08 -1.33 0.00 0.00 177.39 177.78 1jbi h GLU 31 N 5.68 0.00 -1.89 3.23 4.57 -2.02 -3.45 114.58 120.69 1jbi h GLU 31 Ca 0.70 0.00 -0.24 0.00 -1.18 0.00 0.00 59.36 58.65 1jbi h GLU 31 Cb 0.39 0.00 -0.30 0.00 -0.16 0.00 0.00 28.75 28.68 1jbi h GLU 31 CO 1.78 0.91 -0.57 -1.21 -1.18 0.00 0.00 179.01 178.74 1jbi s GLU 32 N -2.28 0.37 -0.26 1.92 2.02 -1.26 -5.10 118.70 114.11 1jbi s GLU 32 Ca -0.24 0.07 -0.01 0.00 0.02 0.00 0.00 54.97 54.82 1jbi s GLU 32 Cb 0.02 -0.46 0.04 0.00 0.10 0.00 0.00 34.13 33.83 1jbi s GLU 32 CO 0.58 -0.99 -0.06 -0.06 0.02 0.00 0.00 175.26 174.76 1jbi s PHE 33 N 2.48 3.13 -0.10 1.61 0.40 -1.26 -4.99 117.98 119.26 1jbi s PHE 33 Ca 0.10 -1.74 0.02 0.00 -0.60 0.00 0.00 56.93 54.70 1jbi s PHE 33 Cb -0.13 -2.05 0.01 0.00 0.51 0.00 0.00 43.02 41.36 1jbi s PHE 33 CO -0.30 -0.77 -0.14 0.45 0.70 0.00 0.00 175.22 175.16 1jbi s SER 34 N 1.28 2.24 0.05 1.36 0.15 -1.26 -4.73 113.70 112.78 1jbi s SER 34 Ca -0.02 -0.38 0.03 0.00 0.70 0.00 0.00 55.95 56.28 1jbi s SER 34 Cb -0.18 -1.00 -0.03 0.00 -1.71 0.00 0.00 66.02 63.11 1jbi s SER 34 CO -0.04 0.01 -0.10 -0.69 1.20 0.00 0.00 173.24 173.63 1jbi s VAL 35 N 0.93 0.73 -0.16 4.45 1.01 -1.19 -1.60 120.40 124.56 1jbi s VAL 35 Ca -0.08 -1.18 -0.05 0.00 0.00 0.00 0.00 61.98 60.67 1jbi s VAL 35 Cb -0.15 -0.79 0.06 0.00 0.00 0.00 0.00 36.38 35.50 1jbi s VAL 35 CO -0.00 -0.35 0.09 -0.31 0.00 0.00 0.00 175.10 174.53 1jbi s TYR 36 N -1.42 0.17 0.00 5.22 1.51 -1.26 -2.46 117.35 119.11 1jbi s TYR 36 Ca -0.07 -0.27 0.00 0.00 -1.01 0.00 0.00 57.07 55.72 1jbi s TYR 36 Cb -0.10 -0.67 0.00 0.00 -0.11 0.00 0.00 41.96 41.08 1jbi s TYR 36 CO 0.01 -0.50 0.00 0.41 -1.11 0.00 0.00 175.55 174.36 1jbi n GLY 37 N 5.28 -1.86 3.88 0.71 0.00 0.11 -0.62 105.19 112.68 1jbi n GLY 37 Ca -0.07 -1.31 -0.35 0.00 0.00 0.00 0.00 46.02 44.30 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 -1.89 6.56 0.00 1.61 4.22 -1.24 -4.33 114.94 119.87 1jbi s ASN 38 Ca 0.00 0.66 0.00 0.00 -2.14 0.00 0.00 52.86 51.38 1jbi s ASN 38 Cb 0.00 -2.13 0.00 0.00 1.28 0.00 0.00 41.25 40.40 1jbi s ASN 38 CO 0.00 0.22 0.00 -0.38 -2.04 0.00 0.00 177.10 174.90 1jbi n ILE 39 N 1.02 0.00 -2.94 0.54 2.08 -1.26 -4.64 119.36 114.16 1jbi n ILE 39 Ca -0.10 0.00 -0.43 0.00 0.56 0.00 0.00 62.75 62.78 1jbi n ILE 39 Cb 0.53 0.00 -0.05 0.00 -0.75 0.00 0.00 39.64 39.37 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 4.52 -0.36 1.39 1.01 -1.26 -4.22 120.40 121.47 1jbi s VAL 40 Ca 0.00 -0.21 -0.21 0.00 0.00 0.00 0.00 61.98 61.56 1jbi s VAL 40 Cb 0.00 -4.53 0.00 0.00 0.00 0.00 0.00 36.38 31.86 1jbi s VAL 40 CO 0.00 -1.15 0.68 -0.31 0.00 0.00 0.00 175.10 174.31 1jbi s TYR 41 N 3.58 3.14 0.85 5.22 2.02 0.31 -4.08 117.35 128.38 1jbi s TYR 41 Ca 0.23 0.40 -0.10 0.00 -0.37 0.00 0.00 57.07 57.22 1jbi s TYR 41 Cb -0.16 -3.21 0.11 0.00 -0.40 0.00 0.00 41.96 38.29 1jbi s TYR 41 CO 0.14 -0.66 1.11 0.00 -1.57 0.00 0.00 175.55 174.57 1jbi s ALA 42 N 2.82 1.79 0.27 3.71 0.00 0.20 -0.43 121.76 130.12 1jbi s ALA 42 Ca 0.26 0.37 -0.05 0.00 0.00 0.00 0.00 51.96 52.54 1jbi s ALA 42 Cb -0.14 -3.34 0.52 0.00 0.00 0.00 0.00 23.12 20.15 1jbi s ALA 42 CO 0.15 -2.29 1.61 1.03 0.00 0.00 0.00 175.76 176.26 1jbi h SER 43 N -1.52 -0.49 0.30 0.00 0.87 -1.50 -0.25 113.55 110.96 1jbi h SER 43 Ca -0.44 0.23 0.00 0.00 -1.23 0.00 0.00 61.79 60.35 1jbi h SER 43 Cb 1.25 0.43 0.00 0.00 -0.44 0.00 0.00 62.40 63.64 1jbi h SER 43 CO 0.47 -0.25 0.00 0.55 -0.53 0.00 0.00 176.83 177.07 1jbi n VAL 44 N -5.43 1.09 -2.05 2.23 3.14 -1.26 -1.28 118.33 114.77 1jbi n VAL 44 Ca 0.16 0.49 -0.39 0.00 -2.96 0.00 0.00 64.34 61.64 1jbi n VAL 44 Cb 0.55 -1.44 -0.00 0.00 -1.06 0.00 0.00 33.84 31.88 1jbi n VAL 44 CO 0.00 0.00 0.00 -0.44 -6.46 0.00 0.00 176.83 169.93 1jbi s SER 45 N -3.87 6.22 0.50 6.55 0.01 -0.11 -4.77 113.70 118.23 1jbi s SER 45 Ca 0.01 2.63 -0.23 0.00 1.31 0.00 0.00 55.95 59.67 1jbi s SER 45 Cb 0.07 -2.63 -0.06 0.00 0.21 0.00 0.00 66.02 63.60 1jbi s SER 45 CO 0.24 -0.91 1.31 -0.55 0.41 0.00 0.00 173.24 173.75 1jbi s SER 46 N -0.81 5.69 0.12 2.44 0.15 -0.63 -1.26 113.70 119.40 1jbi s SER 46 Ca 0.59 2.66 -0.16 0.00 0.70 0.00 0.00 55.95 59.74 1jbi s SER 46 Cb -0.37 -2.63 -0.02 0.00 -1.71 0.00 0.00 66.02 61.29 1jbi s SER 46 CO 0.47 -1.27 1.62 0.40 1.20 0.00 0.00 173.24 175.66 1jbi h ILE 47 N 1.78 1.23 0.23 6.45 2.04 -1.82 -0.04 117.51 127.38 1jbi h ILE 47 Ca -0.50 -0.81 -0.01 0.00 1.00 0.00 0.00 64.86 64.54 1jbi h ILE 47 Cb 1.28 1.02 -0.00 0.00 -0.74 0.00 0.00 36.82 38.37 1jbi h ILE 47 CO 0.59 0.28 -0.14 0.00 0.00 0.00 0.00 178.15 178.88 1jbi h GLY 49 N -0.36 -0.71 0.55 0.00 0.00 -1.83 0.87 103.07 101.59 1jbi h GLY 49 Ca -0.02 0.46 0.05 0.00 0.00 0.00 0.00 47.33 47.81 1jbi h GLY 49 CO 0.02 -0.25 -0.02 0.00 0.00 0.00 0.00 176.54 176.29 1jbi h ALA 50 N 0.01 0.22 0.69 3.60 0.00 -1.03 -0.07 119.26 122.68 1jbi h ALA 50 Ca 0.04 0.08 -0.03 0.00 0.00 0.00 0.00 54.91 55.00 1jbi h ALA 50 Cb 0.63 0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.57 1jbi h ALA 50 CO -0.26 -0.43 -0.37 0.00 0.00 0.00 0.00 179.25 178.19 1jbi h ALA 51 N 1.24 -0.99 -0.25 0.00 0.00 -0.56 -0.43 119.26 118.27 1jbi h ALA 51 Ca 0.13 -0.21 -0.08 0.00 0.00 0.00 0.00 54.91 54.75 1jbi h ALA 51 Cb 0.18 0.43 -0.01 0.00 0.00 0.00 0.00 17.79 18.38 1jbi h ALA 51 CO -0.23 -1.07 -0.20 0.28 0.00 0.00 0.00 179.25 178.04 1jbi h VAL 52 N -0.98 1.25 -0.10 0.00 2.07 -0.85 0.71 116.25 118.34 1jbi h VAL 52 Ca -0.09 -1.14 -0.00 0.00 0.82 0.00 0.00 66.70 66.29 1jbi h VAL 52 Cb 0.77 1.27 -0.00 0.00 -1.52 0.00 0.00 31.29 31.81 1jbi h VAL 52 CO 0.13 0.36 0.05 -0.74 0.02 0.00 0.00 177.57 177.39 1jbi h HIS 53 N 0.41 0.15 0.00 1.57 6.17 -0.87 -1.68 115.15 120.89 1jbi h HIS 53 Ca 0.07 -0.00 -0.01 0.00 0.71 0.00 0.00 60.37 61.14 1jbi h HIS 53 Cb 0.58 -0.05 -0.00 0.00 2.52 0.00 0.00 27.41 30.46 1jbi h HIS 53 CO 0.02 0.18 -0.04 -0.09 0.71 0.00 0.00 177.93 178.71 1jbi h ARG 54 N 0.06 0.00 0.00 5.26 9.65 -0.85 -3.45 114.38 125.06 1jbi h ARG 54 Ca 0.04 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.92 1jbi h ARG 54 Cb 0.09 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.67 1jbi h ARG 54 CO -0.01 0.04 0.00 0.41 2.80 0.00 0.00 179.97 183.22 1jbi n GLY 55 N -0.95 0.57 0.24 2.80 0.00 -0.23 -4.97 105.19 102.64 1jbi n GLY 55 Ca -0.02 -0.82 -0.08 0.00 0.00 0.00 0.00 46.02 45.10 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 1.21 -4.38 1.61 2.07 -1.18 -3.46 116.25 112.12 1jbi h VAL 56 Ca 0.00 -0.62 -0.17 0.00 0.82 0.00 0.00 66.70 66.72 1jbi h VAL 56 Cb 0.36 0.61 -0.15 0.00 -1.52 0.00 0.00 31.29 30.59 1jbi h VAL 56 CO 0.00 0.24 -0.64 0.27 0.02 0.00 0.00 177.57 177.47 1jbi s ILE 57 N -5.63 0.12 0.93 4.57 -4.36 -1.26 -4.91 121.20 110.65 1jbi s ILE 57 Ca -0.13 -1.87 -0.12 0.00 -0.26 0.00 0.00 60.65 58.26 1jbi s ILE 57 Cb 0.12 -1.97 0.15 0.00 1.25 0.00 0.00 42.46 42.01 1jbi s ILE 57 CO 0.78 -0.53 1.13 -0.44 0.24 0.00 0.00 174.94 176.11 1jbi s SER 58 N -3.03 3.33 -1.39 4.36 0.01 -1.26 -4.41 113.70 111.30 1jbi s SER 58 Ca 0.22 1.02 -0.14 0.00 1.31 0.00 0.00 55.95 58.36 1jbi s SER 58 Cb 0.07 -1.63 0.07 0.00 0.21 0.00 0.00 66.02 64.75 1jbi s SER 58 CO 0.00 -2.67 2.04 -3.20 0.41 0.00 0.00 173.24 169.82 1jbi n ASN 59 N -3.85 4.32 0.00 2.44 4.05 -1.26 -3.24 115.26 117.72 1jbi n ASN 59 Ca 0.06 -2.90 0.00 0.00 0.45 0.00 0.00 54.58 52.19 1jbi n ASN 59 Cb 0.59 -1.65 0.00 0.00 1.23 0.00 0.00 39.78 39.95 1jbi n ASN 59 CO 0.00 0.00 0.00 -0.24 -3.05 0.00 0.00 177.26 173.97 1jbi n SER 60 N 6.21 0.00 0.00 1.20 2.88 -1.22 -4.84 113.62 117.84 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 0.40 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.86 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 -2.69 0.00 0.46 0.00 -1.20 -3.30 105.19 98.47 1jbi n GLY 61 Ca 0.00 -1.95 0.00 0.00 0.00 0.00 0.00 46.02 44.07 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 -0.09 0.64 3.80 -0.02 0.00 0.01 -4.57 105.19 104.96 1jbi n GLY 62 Ca 0.00 -1.85 -0.34 0.00 0.00 0.00 0.00 46.02 43.83 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 -1.64 3.85 -0.05 1.61 0.04 -1.26 -1.05 135.00 136.50 1jbi s PRO 63 Ca 0.00 1.37 -0.13 0.00 0.04 0.00 0.00 61.00 62.28 1jbi s PRO 63 Cb 0.00 -2.14 0.02 0.00 0.04 0.00 0.00 34.50 32.42 1jbi s PRO 63 CO 0.00 -0.39 0.29 0.08 0.04 0.00 0.00 177.00 177.02 1jbi s VAL 64 N -1.95 0.04 -0.24 -0.36 1.01 0.49 -4.67 120.40 114.71 1jbi s VAL 64 Ca 0.66 -0.32 -0.02 0.00 0.00 0.00 0.00 61.98 62.30 1jbi s VAL 64 Cb -0.17 -0.53 0.02 0.00 0.00 0.00 0.00 36.38 35.70 1jbi s VAL 64 CO 0.20 -0.18 -0.07 -0.60 0.00 0.00 0.00 175.10 174.45 1jbi s ARG 65 N -0.78 2.95 -0.09 2.72 3.52 -0.33 -0.72 118.95 126.22 1jbi s ARG 65 Ca -0.09 -0.90 -0.03 0.00 -0.13 0.00 0.00 55.73 54.58 1jbi s ARG 65 Cb -0.04 -2.94 -0.04 0.00 -1.56 0.00 0.00 34.95 30.37 1jbi s ARG 65 CO 0.03 -0.34 0.05 0.08 -0.81 0.00 0.00 175.30 174.31 1jbi s VAL 66 N 1.35 4.74 -0.10 7.11 1.01 0.03 -0.45 120.40 134.08 1jbi s VAL 66 Ca 0.02 -0.11 0.02 0.00 0.00 0.00 0.00 61.98 61.91 1jbi s VAL 66 Cb -0.16 -3.03 0.01 0.00 0.00 0.00 0.00 36.38 33.20 1jbi s VAL 66 CO -0.05 0.59 -0.17 -0.31 0.00 0.00 0.00 175.10 175.16 1jbi s TYR 67 N -0.96 2.06 0.78 5.22 1.51 -0.23 -0.98 117.35 124.75 1jbi s TYR 67 Ca 0.15 -0.92 -0.13 0.00 -1.01 0.00 0.00 57.07 55.15 1jbi s TYR 67 Cb -0.12 -1.45 0.07 0.00 -0.11 0.00 0.00 41.96 40.35 1jbi s TYR 67 CO 0.04 -0.44 1.19 -1.54 -1.11 0.00 0.00 175.55 173.68 1jbi s SER 68 N 0.79 3.86 0.02 2.29 1.04 -0.04 -0.85 113.70 120.80 1jbi s SER 68 Ca -0.10 2.30 0.02 0.00 0.48 0.00 0.00 55.95 58.64 1jbi s SER 68 Cb -0.16 -2.58 -0.01 0.00 0.10 0.00 0.00 66.02 63.37 1jbi s SER 68 CO 0.01 -2.48 -0.06 -0.22 0.98 0.00 0.00 173.24 171.47 1jbi s LEU 69 N -5.57 2.14 1.27 2.42 0.20 -0.68 -4.65 118.68 113.81 1jbi s LEU 69 Ca 0.72 -0.32 -0.18 0.00 0.69 0.00 0.00 54.13 55.03 1jbi s LEU 69 Cb -0.27 -0.17 0.31 0.00 -0.43 0.00 0.00 46.19 45.63 1jbi s LEU 69 CO 0.49 -0.09 1.01 -2.16 -0.29 0.00 0.00 176.35 175.31 1jbi s PRO 70 N -0.87 -1.78 0.35 0.98 0.04 -1.26 -2.78 135.00 129.69 1jbi s PRO 70 Ca -0.05 0.31 -0.28 0.00 0.04 0.00 0.00 61.00 61.03 1jbi s PRO 70 Cb -0.06 -1.50 -0.12 0.00 0.04 0.00 0.00 34.50 32.86 1jbi s PRO 70 CO 0.00 -4.16 1.30 0.41 0.04 0.00 0.00 177.00 174.59 1jbi n GLY 71 N 0.53 0.64 3.15 0.56 0.00 -1.26 -3.88 105.19 104.93 1jbi n GLY 71 Ca 0.09 0.30 -0.09 0.00 0.00 0.00 0.00 46.02 46.32 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 -1.94 0.88 0.34 1.61 0.52 -0.53 -4.94 118.95 114.89 1jbi s ARG 72 Ca 0.56 -1.37 0.01 0.00 -0.52 0.00 0.00 55.73 54.41 1jbi s ARG 72 Cb -0.55 0.25 -0.01 0.00 0.52 0.00 0.00 34.95 35.16 1jbi s ARG 72 CO 0.62 -0.24 0.41 -1.83 0.02 0.00 0.00 175.30 174.27 1jbi s GLU 73 N -4.01 1.85 -1.28 3.54 1.03 -1.26 -1.51 118.70 117.06 1jbi s GLU 73 Ca 0.20 -1.83 -0.14 0.00 0.03 0.00 0.00 54.97 53.22 1jbi s GLU 73 Cb 0.07 0.40 0.00 0.00 -0.80 0.00 0.00 34.13 33.81 1jbi s GLU 73 CO -0.01 -0.74 0.58 0.09 -1.33 0.00 0.00 175.26 173.86 1jbi n ASN 74 N -1.42 -2.87 -2.81 0.83 3.02 -1.26 -4.98 115.26 105.77 1jbi n ASN 74 Ca 0.03 -1.08 -0.11 0.00 -0.03 0.00 0.00 54.58 53.39 1jbi n ASN 74 Cb 0.62 -2.84 0.09 0.00 -0.61 0.00 0.00 39.78 37.03 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 -4.45 -3.65 -4.21 3.10 4.02 -1.26 -5.06 117.16 105.65 1jbi n TYR 75 Ca -0.19 -0.41 -0.15 0.00 -0.01 0.00 0.00 57.90 57.15 1jbi n TYR 75 Cb 0.63 -0.41 -0.09 0.00 -0.02 0.00 0.00 39.34 39.45 1jbi n TYR 75 CO 0.00 0.00 0.00 -1.12 -1.01 0.00 0.00 176.86 174.73 1jbi s SER 76 N -2.72 0.76 -0.06 7.72 0.01 -1.26 -4.83 113.70 113.32 1jbi s SER 76 Ca 0.27 -1.51 0.03 0.00 1.31 0.00 0.00 55.95 56.05 1jbi s SER 76 Cb -0.02 0.48 0.01 0.00 0.21 0.00 0.00 66.02 66.70 1jbi s SER 76 CO 0.20 -0.97 -0.14 -0.44 0.41 0.00 0.00 173.24 172.30 1jbi s SER 77 N -3.24 1.92 0.00 2.44 0.01 -1.26 -3.07 113.70 110.50 1jbi s SER 77 Ca 0.38 -0.32 -0.15 0.00 1.31 0.00 0.00 55.95 57.16 1jbi s SER 77 Cb 0.04 -0.79 0.03 0.00 0.21 0.00 0.00 66.02 65.51 1jbi s SER 77 CO 0.18 0.07 0.33 -0.69 0.41 0.00 0.00 173.24 173.54 1jbi s VAL 78 N 0.47 0.06 0.02 3.43 1.01 -0.73 -4.97 120.40 119.69 1jbi s VAL 78 Ca -0.12 -0.50 0.03 0.00 0.00 0.00 0.00 61.98 61.39 1jbi s VAL 78 Cb -0.15 -0.73 -0.04 0.00 0.00 0.00 0.00 36.38 35.47 1jbi s VAL 78 CO 0.04 -0.28 -0.04 -0.62 0.00 0.00 0.00 175.10 174.20 1jbi s ASP 79 N -1.55 4.82 -0.17 3.32 -1.08 -1.26 -0.94 116.67 119.81 1jbi s ASP 79 Ca -0.11 -0.12 -0.12 0.00 -0.52 0.00 0.00 52.55 51.68 1jbi s ASP 79 Cb -0.04 -1.16 0.05 0.00 -1.46 0.00 0.00 42.92 40.32 1jbi s ASP 79 CO 0.02 0.26 0.42 0.00 0.52 0.00 0.00 175.17 176.40 1jbi s ALA 80 N -1.08 -1.08 -1.60 3.66 0.00 -0.56 -4.93 121.76 116.18 1jbi s ALA 80 Ca 0.19 1.44 0.00 0.00 0.00 0.00 0.00 51.96 53.59 1jbi s ALA 80 Cb -0.11 -0.86 0.00 0.00 0.00 0.00 0.00 23.12 22.15 1jbi s ALA 80 CO 0.10 -0.25 0.00 0.09 0.00 0.00 0.00 175.76 175.71 1jbi n ASN 81 N 3.74 -4.51 0.00 0.00 3.02 -1.26 -1.15 115.26 115.10 1jbi n ASN 81 Ca -0.19 0.28 0.00 0.00 -0.03 0.00 0.00 54.58 54.64 1jbi n ASN 81 Cb 0.56 -3.96 0.00 0.00 -0.61 0.00 0.00 39.78 35.77 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 -0.54 0.59 3.50 7.41 0.00 -1.26 -5.04 105.19 109.86 1jbi n GLY 82 Ca -0.17 -0.09 -0.35 0.00 0.00 0.00 0.00 46.02 45.41 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 4.26 -0.25 -0.61 1.01 -0.30 -5.08 121.20 118.23 1jbi s ILE 83 Ca 0.00 -0.21 -0.09 0.00 0.00 0.00 0.00 60.65 60.36 1jbi s ILE 83 Cb 0.00 -2.94 -0.04 0.00 0.01 0.00 0.00 42.46 39.49 1jbi s ILE 83 CO 0.00 0.42 0.11 -1.58 0.00 0.00 0.00 174.94 173.89 1jbi s GLN 84 N 0.95 3.83 -0.07 2.79 2.00 -1.26 -1.49 119.66 126.41 1jbi s GLN 84 Ca 0.03 -0.39 -0.02 0.00 -2.00 0.00 0.00 55.36 52.97 1jbi s GLN 84 Cb -0.14 -3.42 -0.04 0.00 0.80 0.00 0.00 33.01 30.21 1jbi s GLN 84 CO 0.02 -0.08 0.03 -1.54 -0.50 0.00 0.00 175.29 173.22 1jbi s SER 85 N 1.39 5.46 0.01 6.67 1.04 -0.12 -3.15 113.70 125.01 1jbi s SER 85 Ca 0.06 0.18 0.02 0.00 0.48 0.00 0.00 55.95 56.69 1jbi s SER 85 Cb -0.15 -1.57 -0.01 0.00 0.10 0.00 0.00 66.02 64.39 1jbi s SER 85 CO 0.05 0.36 -0.07 0.00 0.98 0.00 0.00 173.24 174.56 1jbi s GLN 86 N -1.10 0.52 1.04 4.02 -2.07 -1.03 -1.77 119.66 119.28 1jbi s GLN 86 Ca 0.16 -0.42 -0.12 0.00 -1.82 0.00 0.00 55.36 53.16 1jbi s GLN 86 Cb -0.12 -0.44 0.22 0.00 -1.09 0.00 0.00 33.01 31.58 1jbi s GLN 86 CO 0.05 0.11 1.07 0.00 -1.32 0.00 0.00 175.29 175.20 1jbi s MET 87 N -0.66 0.03 0.25 9.60 0.23 -1.18 -0.71 119.30 126.86 1jbi s MET 87 Ca -0.02 1.03 0.02 0.00 -1.03 0.00 0.00 55.69 55.69 1jbi s MET 87 Cb -0.05 -1.65 -0.04 0.00 -1.53 0.00 0.00 34.83 31.56 1jbi s MET 87 CO 0.00 -3.14 0.16 -0.51 -2.03 0.00 0.00 175.02 169.50 1jbi s LEU 88 N -6.86 1.39 -0.92 0.18 1.02 -1.26 -4.83 118.68 107.40 1jbi s LEU 88 Ca 0.67 -1.49 -0.03 0.00 0.02 0.00 0.00 54.13 53.30 1jbi s LEU 88 Cb -0.23 0.37 0.23 0.00 0.02 0.00 0.00 46.19 46.57 1jbi s LEU 88 CO 0.61 -0.89 0.83 -0.94 0.02 0.00 0.00 176.35 175.98 1jbi s SER 89 N -3.25 6.18 -0.99 2.29 1.04 -1.26 -4.40 113.70 113.31 1jbi s SER 89 Ca 0.39 -3.71 -0.05 0.00 0.48 0.00 0.00 55.95 53.06 1jbi s SER 89 Cb 0.06 -1.95 -0.06 0.00 0.10 0.00 0.00 66.02 64.17 1jbi s SER 89 CO 0.16 -0.19 0.88 -1.14 0.98 0.00 0.00 173.24 173.92 1jbi n ARG 90 N 2.37 -2.07 -2.79 4.02 0.63 -1.23 -4.94 116.66 112.65 1jbi n ARG 90 Ca 0.22 0.98 -0.43 0.00 -0.92 0.00 0.00 57.85 57.71 1jbi n ARG 90 Cb 0.37 -5.81 -0.04 0.00 0.45 0.00 0.00 32.46 27.44 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 -3.32 3.11 0.00 -0.14 -0.11 -0.57 -4.89 118.94 113.02 1jbi s TRP 91 Ca 0.37 0.86 0.00 0.00 1.22 0.00 0.00 56.10 58.56 1jbi s TRP 91 Cb -0.05 -3.60 0.00 0.00 -1.50 0.00 0.00 33.47 28.32 1jbi s TRP 91 CO 0.74 -0.78 1.30 0.43 -4.62 0.00 0.00 176.95 174.02 1jbi n SER 92 N 6.72 3.68 -3.26 5.86 7.64 -1.26 -1.45 113.62 131.54 1jbi n SER 92 Ca 0.08 -2.06 0.03 0.00 1.01 0.00 0.00 58.87 57.93 1jbi n SER 92 Cb 0.48 -0.70 -0.02 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 0.08 -2.37 0.29 -0.43 0.00 -1.26 -4.43 121.76 113.64 1jbi s ALA 93 Ca 0.00 1.92 0.03 0.00 0.00 0.00 0.00 51.96 53.90 1jbi s ALA 93 Cb 0.00 -2.12 -0.04 0.00 0.00 0.00 0.00 23.12 20.96 1jbi s ALA 93 CO 0.00 -1.24 0.15 -1.12 0.00 0.00 0.00 175.76 173.55 1jbi s SER 94 N 2.86 1.43 0.31 0.00 0.01 -1.12 -1.33 113.70 115.86 1jbi s SER 94 Ca 0.12 -1.53 -0.15 0.00 1.31 0.00 0.00 55.95 55.70 1jbi s SER 94 Cb -0.13 0.35 0.02 0.00 0.21 0.00 0.00 66.02 66.47 1jbi s SER 94 CO -0.19 -0.86 0.65 0.72 0.41 0.00 0.00 173.24 173.96 1jbi s PHE 95 N -3.65 0.20 -0.08 2.43 -0.71 0.42 -1.69 117.98 114.90 1jbi s PHE 95 Ca 0.36 -0.67 -0.07 0.00 -1.04 0.00 0.00 56.93 55.51 1jbi s PHE 95 Cb 0.05 0.51 0.02 0.00 -1.21 0.00 0.00 43.02 42.40 1jbi s PHE 95 CO 0.17 -1.26 0.21 -0.08 -1.34 0.00 0.00 175.22 172.91 1jbi s THR 96 N -3.36 -0.00 0.28 -4.49 -1.32 -0.03 -0.53 115.64 106.18 1jbi s THR 96 Ca 0.18 0.01 0.07 0.00 -1.21 0.00 0.00 61.69 60.74 1jbi s THR 96 Cb -0.04 -0.30 -0.03 0.00 -1.51 0.00 0.00 72.50 70.62 1jbi s THR 96 CO 0.11 0.00 0.20 0.54 -2.21 0.00 0.00 174.62 173.26 1jbi s VAL 97 N 0.20 4.08 0.30 5.08 0.11 -1.26 -1.07 120.40 127.84 1jbi s VAL 97 Ca -0.01 -1.45 -0.18 0.00 -2.93 0.00 0.00 61.98 57.42 1jbi s VAL 97 Cb -0.02 -3.28 0.02 0.00 -1.53 0.00 0.00 36.38 31.57 1jbi s VAL 97 CO -0.00 -0.30 0.69 0.42 -3.33 0.00 0.00 175.10 172.57 1jbi s THR 98 N -2.20 0.00 0.55 5.04 -4.23 0.40 -4.97 115.64 110.23 1jbi s THR 98 Ca 0.35 -1.09 -0.17 0.00 -1.18 0.00 0.00 61.69 59.59 1jbi s THR 98 Cb -0.07 -2.27 -0.05 0.00 1.34 0.00 0.00 72.50 71.44 1jbi s THR 98 CO 0.25 0.00 1.05 -0.76 -0.54 0.00 0.00 174.62 174.62 1jbi s LEU 99 N -2.99 3.62 0.00 4.79 1.43 -1.26 -1.19 118.68 123.09 1jbi s LEU 99 Ca 0.15 1.85 0.20 0.00 -1.03 0.00 0.00 54.13 55.30 1jbi s LEU 99 Cb -0.05 -4.54 1.22 0.00 0.03 0.00 0.00 46.19 42.85 1jbi s LEU 99 CO 0.09 -1.01 1.60 1.21 0.23 0.00 0.00 176.35 178.47