#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 0.58 1.28 1.79 0.00 -1.26 -5.16 121.76 118.99 1jbi s ALA 2 Ca 0.00 -1.07 -0.17 0.00 0.00 0.00 0.00 51.96 50.72 1jbi s ALA 2 Cb 0.00 0.18 0.32 0.00 0.00 0.00 0.00 23.12 23.62 1jbi s ALA 2 CO 0.00 -0.24 0.99 -1.25 0.00 0.00 0.00 175.76 175.26 1jbi s PRO 3 N -3.08 -1.82 -0.20 0.00 0.04 -1.26 -4.93 135.00 123.74 1jbi s PRO 3 Ca 0.01 0.49 -0.05 0.00 0.04 0.00 0.00 61.00 61.49 1jbi s PRO 3 Cb 0.01 -1.48 -0.02 0.00 0.04 0.00 0.00 34.50 33.05 1jbi s PRO 3 CO -0.05 -4.23 0.01 0.42 0.04 0.00 0.00 177.00 173.18 1jbi s ILE 4 N -2.41 4.00 -0.44 0.56 1.01 -0.07 -4.93 121.20 118.92 1jbi s ILE 4 Ca 0.69 -0.30 -0.27 0.00 0.00 0.00 0.00 60.65 60.77 1jbi s ILE 4 Cb -0.20 -2.81 0.03 0.00 0.01 0.00 0.00 42.46 39.49 1jbi s ILE 4 CO 0.62 0.42 0.99 0.00 0.00 0.00 0.00 174.94 176.97 1jbi s ALA 5 N 1.05 3.26 0.57 9.38 0.00 -1.26 -1.18 121.76 133.58 1jbi s ALA 5 Ca 0.02 -0.61 0.07 0.00 0.00 0.00 0.00 51.96 51.45 1jbi s ALA 5 Cb -0.14 -3.69 0.08 0.00 0.00 0.00 0.00 23.12 19.36 1jbi s ALA 5 CO 0.02 -2.00 0.78 0.96 0.00 0.00 0.00 175.76 175.52 1jbi s ILE 6 N 3.89 2.33 -0.27 0.00 -5.25 -0.34 -4.94 121.20 116.62 1jbi s ILE 6 Ca 0.41 -0.92 0.09 0.00 -0.99 0.00 0.00 60.65 59.24 1jbi s ILE 6 Cb -0.10 -2.42 0.47 0.00 2.95 0.00 0.00 42.46 43.37 1jbi s ILE 6 CO 0.26 0.00 1.36 1.07 -1.79 0.00 0.00 174.94 175.84 1jbi n THR 7 N -2.27 2.46 -0.84 8.37 5.66 -1.26 -4.32 114.28 122.07 1jbi n THR 7 Ca 0.14 -3.12 -0.04 0.00 -3.05 0.00 0.00 64.05 57.97 1jbi n THR 7 Cb 0.61 -0.41 -0.02 0.00 -1.55 0.00 0.00 70.33 68.97 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 -1.39 0.00 -1.92 0.00 -0.00 -1.26 -4.72 117.46 108.18 1jbi n PHE 9 Ca -0.04 0.00 -0.43 0.00 -0.00 0.00 0.00 57.45 56.98 1jbi n PHE 9 Cb 0.33 0.00 -0.03 0.00 -0.00 0.00 0.00 39.48 39.78 1jbi n PHE 9 CO 0.00 0.00 0.00 0.99 -0.00 0.00 0.00 176.76 177.75 1jbi s THR 10 N -0.60 3.40 0.66 -2.13 2.01 -1.26 -4.92 115.64 112.80 1jbi s THR 10 Ca 0.00 0.44 -0.06 0.00 0.31 0.00 0.00 61.69 62.37 1jbi s THR 10 Cb 0.00 -3.46 0.04 0.00 0.01 0.00 0.00 72.50 69.09 1jbi s THR 10 CO 0.00 -0.24 0.97 -0.13 -0.69 0.00 0.00 174.62 174.53 1jbi s ARG 11 N 5.34 2.47 0.12 4.92 0.52 -1.26 -1.90 118.95 129.16 1jbi s ARG 11 Ca 0.82 -0.16 0.10 0.00 -0.52 0.00 0.00 55.73 55.97 1jbi s ARG 11 Cb -0.28 -2.21 0.50 0.00 0.52 0.00 0.00 34.95 33.49 1jbi s ARG 11 CO 0.33 -1.04 1.30 0.41 0.02 0.00 0.00 175.30 176.33 1jbi n GLY 12 N -2.80 -0.72 0.28 -3.53 0.00 -0.57 -2.15 105.19 95.70 1jbi n GLY 12 Ca 0.07 0.07 -0.10 0.00 0.00 0.00 0.00 46.02 46.06 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 0.92 -0.11 0.99 3.38 -1.36 -3.27 115.31 115.86 1jbi h LEU 13 Ca 0.00 -0.34 -0.24 0.00 0.09 0.00 0.00 57.88 57.39 1jbi h LEU 13 Cb 0.05 -0.25 0.01 0.00 0.09 0.00 0.00 40.66 40.55 1jbi h LEU 13 CO 0.00 1.10 -0.99 0.44 0.09 0.00 0.00 178.44 179.08 1jbi h ASP 14 N 0.78 0.60 -3.78 -0.43 5.19 -1.75 -3.41 116.42 113.63 1jbi h ASP 14 Ca 0.10 -0.50 -0.72 0.00 -0.62 0.00 0.00 57.03 55.29 1jbi h ASP 14 Cb 0.77 -0.19 -0.32 0.00 0.18 0.00 0.00 39.33 39.78 1jbi h ASP 14 CO 0.06 1.30 -0.31 -0.63 -3.12 0.00 0.00 179.24 176.55 1jbi s ILE 15 N -3.22 4.15 -0.33 0.35 1.01 -1.23 -4.92 121.20 117.00 1jbi s ILE 15 Ca -0.06 -2.45 0.10 0.00 0.00 0.00 0.00 60.65 58.23 1jbi s ILE 15 Cb 0.08 -3.69 0.73 0.00 0.01 0.00 0.00 42.46 39.59 1jbi s ILE 15 CO 0.88 -0.86 1.75 0.54 0.00 0.00 0.00 174.94 177.25 1jbi n ARG 16 N 4.08 3.82 -2.37 2.79 5.12 -1.26 -4.91 116.66 123.93 1jbi n ARG 16 Ca 0.03 -2.94 -0.34 0.00 -1.93 0.00 0.00 57.85 52.68 1jbi n ARG 16 Cb 0.41 -2.19 -0.02 0.00 -1.16 0.00 0.00 32.46 29.50 1jbi n ARG 16 CO 0.00 0.00 0.00 0.15 -1.93 0.00 0.00 177.63 175.85 1jbi s LYS 17 N -2.83 3.59 0.31 5.56 -0.14 -1.26 -4.94 119.74 120.03 1jbi s LYS 17 Ca 0.52 1.38 0.01 0.00 -1.36 0.00 0.00 55.97 56.52 1jbi s LYS 17 Cb 0.42 -2.06 0.49 0.00 -1.68 0.00 0.00 37.83 35.00 1jbi s LYS 17 CO 0.13 -0.61 1.87 1.49 -0.76 0.00 0.00 175.35 177.48 1jbi h GLU 18 N 1.23 0.76 -3.37 1.68 4.81 -1.94 -3.41 114.58 114.35 1jbi h GLU 18 Ca -0.49 -0.13 -0.19 0.00 -0.13 0.00 0.00 59.36 58.42 1jbi h GLU 18 Cb 1.23 -0.13 -0.26 0.00 0.63 0.00 0.00 28.75 30.22 1jbi h GLU 18 CO 0.58 0.66 -0.54 -1.59 -0.73 0.00 0.00 179.01 177.40 1jbi s LYS 19 N -5.27 0.19 -0.16 1.92 -2.85 -1.26 -0.43 119.74 111.88 1jbi s LYS 19 Ca -0.09 0.18 -0.08 0.00 -1.00 0.00 0.00 55.97 54.98 1jbi s LYS 19 Cb 0.16 0.09 0.06 0.00 -2.06 0.00 0.00 37.83 36.09 1jbi s LYS 19 CO 0.79 -0.03 0.38 0.00 0.10 0.00 0.00 175.35 176.59 1jbi s ALA 20 N 0.01 -0.98 -0.10 0.59 0.00 -0.04 -5.02 121.76 116.23 1jbi s ALA 20 Ca -0.01 1.43 -0.16 0.00 0.00 0.00 0.00 51.96 53.22 1jbi s ALA 20 Cb -0.01 -0.97 -0.05 0.00 0.00 0.00 0.00 23.12 22.09 1jbi s ALA 20 CO 0.00 -0.37 0.40 -0.51 0.00 0.00 0.00 175.76 175.29 1jbi s ASP 21 N 1.66 6.65 0.02 0.00 1.01 -1.26 -0.40 116.67 124.34 1jbi s ASP 21 Ca -0.08 0.77 0.02 0.00 0.71 0.00 0.00 52.55 53.97 1jbi s ASP 21 Cb -0.09 -2.24 -0.01 0.00 1.01 0.00 0.00 42.92 41.58 1jbi s ASP 21 CO -0.12 0.13 -0.07 0.68 0.21 0.00 0.00 175.17 176.00 1jbi s VAL 22 N 0.07 0.53 -0.11 -1.27 -7.23 -0.01 -0.89 120.40 111.49 1jbi s VAL 22 Ca 0.23 -0.63 -0.01 0.00 -1.81 0.00 0.00 61.98 59.76 1jbi s VAL 22 Cb -0.15 -0.51 -0.02 0.00 0.56 0.00 0.00 36.38 36.25 1jbi s VAL 22 CO 0.09 -0.09 -0.08 -0.76 -0.31 0.00 0.00 175.10 173.95 1jbi s LEU 23 N -0.79 3.04 -0.65 1.32 2.01 -0.32 -0.56 118.68 122.72 1jbi s LEU 23 Ca -0.03 -0.15 -0.07 0.00 0.01 0.00 0.00 54.13 53.89 1jbi s LEU 23 Cb -0.06 -1.69 0.17 0.00 0.01 0.00 0.00 46.19 44.62 1jbi s LEU 23 CO 0.00 0.24 0.51 0.00 1.01 0.00 0.00 176.35 178.12 1jbi s PRO 25 N 0.29 2.60 0.49 0.00 0.04 -1.26 -1.18 135.00 135.98 1jbi s PRO 25 Ca 0.15 0.92 0.00 0.00 0.04 0.00 0.00 61.00 62.11 1jbi s PRO 25 Cb -0.18 -1.95 0.00 0.00 0.04 0.00 0.00 34.50 32.40 1jbi s PRO 25 CO -0.05 -1.33 0.00 0.41 0.04 0.00 0.00 177.00 176.08 1jbi n GLY 26 N -1.86 -2.10 0.08 0.56 0.00 -1.26 -4.65 105.19 95.96 1jbi n GLY 26 Ca 0.08 -1.44 0.11 0.00 0.00 0.00 0.00 46.02 44.78 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 -0.89 -1.38 3.73 -0.02 0.00 -1.26 -3.90 105.19 101.46 1jbi n GLY 27 Ca 0.00 -0.29 -0.27 0.00 0.00 0.00 0.00 46.02 45.47 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 -4.45 1.61 -1.49 0.00 0.04 -1.26 -4.76 135.00 124.69 1jbi s PRO 29 Ca 0.07 1.24 -0.11 0.00 0.04 0.00 0.00 61.00 62.24 1jbi s PRO 29 Cb -0.01 -1.82 -0.05 0.00 0.04 0.00 0.00 34.50 32.66 1jbi s PRO 29 CO 0.89 -2.12 2.63 1.28 0.04 0.00 0.00 177.00 179.72 1jbi n LEU 30 N -3.85 7.71 -0.11 -3.56 4.77 -1.26 -4.34 117.00 116.35 1jbi n LEU 30 Ca 0.09 -4.12 -0.20 0.00 -0.03 0.00 0.00 56.01 51.75 1jbi n LEU 30 Cb 0.53 -1.54 -0.08 0.00 -2.33 0.00 0.00 43.42 40.01 1jbi n LEU 30 CO 0.52 1.57 -0.92 1.21 -1.33 0.00 0.00 177.39 178.45 1jbi n GLU 31 N 4.53 0.55 -3.42 3.23 2.13 -1.26 -4.85 120.64 121.55 1jbi n GLU 31 Ca 0.67 0.36 -0.26 0.00 0.66 0.00 0.00 57.16 58.59 1jbi n GLU 31 Cb 0.28 -1.57 -0.11 0.00 0.27 0.00 0.00 31.44 30.31 1jbi n GLU 31 CO 0.00 0.00 0.00 -1.21 -0.41 0.00 0.00 177.13 175.51 1jbi s GLU 32 N -2.53 0.62 -0.29 5.31 2.02 -1.26 -5.09 118.70 117.49 1jbi s GLU 32 Ca -0.31 -1.36 -0.04 0.00 0.02 0.00 0.00 54.97 53.28 1jbi s GLU 32 Cb 0.09 -1.20 0.02 0.00 0.10 0.00 0.00 34.13 33.14 1jbi s GLU 32 CO 0.47 -1.24 0.02 -0.06 0.02 0.00 0.00 175.26 174.47 1jbi s PHE 33 N 0.98 3.15 -0.19 1.61 0.40 -1.26 -4.99 117.98 117.68 1jbi s PHE 33 Ca 0.20 -1.37 0.01 0.00 -0.60 0.00 0.00 56.93 55.17 1jbi s PHE 33 Cb -0.18 -2.17 0.03 0.00 0.51 0.00 0.00 43.02 41.22 1jbi s PHE 33 CO -0.03 -0.68 -0.15 0.45 0.70 0.00 0.00 175.22 175.51 1jbi s SER 34 N 1.39 3.30 0.18 1.36 0.15 -1.26 -4.67 113.70 114.15 1jbi s SER 34 Ca 0.00 -0.79 0.09 0.00 0.70 0.00 0.00 55.95 55.95 1jbi s SER 34 Cb -0.18 -1.35 -0.04 0.00 -1.71 0.00 0.00 66.02 62.74 1jbi s SER 34 CO -0.00 -0.08 -0.08 -0.69 1.20 0.00 0.00 173.24 173.58 1jbi s VAL 35 N 1.34 3.26 -0.29 4.45 1.01 -1.07 -3.90 120.40 125.19 1jbi s VAL 35 Ca 0.01 -1.64 -0.02 0.00 0.00 0.00 0.00 61.98 60.33 1jbi s VAL 35 Cb -0.15 -2.62 0.09 0.00 0.00 0.00 0.00 36.38 33.71 1jbi s VAL 35 CO -0.10 -0.12 0.10 -0.31 0.00 0.00 0.00 175.10 174.67 1jbi s TYR 36 N -1.73 1.16 0.00 5.22 1.51 -1.26 -1.16 117.35 121.09 1jbi s TYR 36 Ca 0.25 -1.34 0.00 0.00 -1.01 0.00 0.00 57.07 54.98 1jbi s TYR 36 Cb -0.09 -1.36 0.00 0.00 -0.11 0.00 0.00 41.96 40.41 1jbi s TYR 36 CO 0.16 -0.83 0.00 0.41 -1.11 0.00 0.00 175.55 174.18 1jbi n GLY 37 N 5.01 -2.64 3.88 0.71 0.00 0.19 -0.60 105.19 111.74 1jbi n GLY 37 Ca -0.04 -1.32 -0.34 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 -2.94 6.52 0.00 1.61 4.22 -1.26 -4.29 114.94 118.80 1jbi s ASN 38 Ca 0.00 0.61 0.00 0.00 -2.14 0.00 0.00 52.86 51.33 1jbi s ASN 38 Cb 0.00 -2.10 0.00 0.00 1.28 0.00 0.00 41.25 40.43 1jbi s ASN 38 CO 0.00 0.18 0.00 -0.38 -2.04 0.00 0.00 177.10 174.86 1jbi n ILE 39 N 0.80 0.00 -2.42 0.54 2.08 -1.26 -4.60 119.36 114.50 1jbi n ILE 39 Ca -0.08 0.00 -0.38 0.00 0.56 0.00 0.00 62.75 62.85 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 3.73 -0.37 1.39 1.01 -1.26 -3.90 120.40 121.01 1jbi s VAL 40 Ca 0.00 -0.30 -0.23 0.00 0.00 0.00 0.00 61.98 61.45 1jbi s VAL 40 Cb 0.00 -4.73 0.01 0.00 0.00 0.00 0.00 36.38 31.65 1jbi s VAL 40 CO 0.00 -1.65 0.75 -0.31 0.00 0.00 0.00 175.10 173.89 1jbi s TYR 41 N 6.45 3.11 0.68 5.22 2.02 0.51 -4.07 117.35 131.27 1jbi s TYR 41 Ca 0.49 0.47 -0.16 0.00 -0.37 0.00 0.00 57.07 57.50 1jbi s TYR 41 Cb -0.04 -3.36 0.01 0.00 -0.40 0.00 0.00 41.96 38.16 1jbi s TYR 41 CO 0.01 -0.73 1.21 0.00 -1.57 0.00 0.00 175.55 174.46 1jbi s ALA 42 N 3.03 2.29 0.49 3.71 0.00 0.23 -0.37 121.76 131.13 1jbi s ALA 42 Ca 0.30 0.92 0.29 0.00 0.00 0.00 0.00 51.96 53.47 1jbi s ALA 42 Cb -0.13 -3.46 1.38 0.00 0.00 0.00 0.00 23.12 20.90 1jbi s ALA 42 CO 0.17 -1.61 1.80 1.03 0.00 0.00 0.00 175.76 177.15 1jbi h SER 43 N 0.13 0.17 0.33 0.00 0.87 -1.50 -0.47 113.55 113.09 1jbi h SER 43 Ca -0.49 0.03 -0.01 0.00 -1.23 0.00 0.00 61.79 60.10 1jbi h SER 43 Cb 1.30 0.01 -0.00 0.00 -0.44 0.00 0.00 62.40 63.26 1jbi h SER 43 CO 0.52 0.03 -0.05 1.62 -0.53 0.00 0.00 176.83 178.41 1jbi h VAL 44 N 0.15 0.31 -3.65 2.23 3.04 -1.90 -0.17 116.25 116.26 1jbi h VAL 44 Ca 0.57 -0.32 -0.53 0.00 -1.01 0.00 0.00 66.70 65.41 1jbi h VAL 44 Cb 1.94 1.24 0.06 0.00 -2.01 0.00 0.00 31.29 32.52 1jbi h VAL 44 CO -0.12 0.05 0.71 -0.44 -1.01 0.00 0.00 177.57 176.75 1jbi s SER 45 N -5.81 6.68 0.53 3.17 0.01 -0.19 -4.66 113.70 113.43 1jbi s SER 45 Ca -0.03 2.71 -0.22 0.00 1.31 0.00 0.00 55.95 59.71 1jbi s SER 45 Cb 0.13 -2.64 -0.06 0.00 0.21 0.00 0.00 66.02 63.66 1jbi s SER 45 CO 0.53 -0.64 1.32 -0.24 0.41 0.00 0.00 173.24 174.62 1jbi n SER 46 N 1.50 2.57 -0.25 2.44 2.88 -1.25 -1.62 113.62 119.89 1jbi n SER 46 Ca 0.03 1.00 -0.07 0.00 -1.33 0.00 0.00 58.87 58.50 1jbi n SER 46 Cb 0.41 -1.55 0.05 0.00 -0.75 0.00 0.00 64.21 62.36 1jbi n SER 46 CO 0.00 0.00 0.00 0.40 -1.23 0.00 0.00 175.04 174.21 1jbi h ILE 47 N 1.52 1.25 -0.27 2.46 2.04 -1.69 -0.37 117.51 122.45 1jbi h ILE 47 Ca -0.50 -0.84 -0.01 0.00 1.00 0.00 0.00 64.86 64.50 1jbi h ILE 47 Cb 1.30 0.48 -0.01 0.00 -0.74 0.00 0.00 36.82 37.85 1jbi h ILE 47 CO 0.57 0.33 0.11 0.00 0.00 0.00 0.00 178.15 179.17 1jbi h GLY 49 N 0.29 -1.04 0.53 0.00 0.00 -1.81 0.74 103.07 101.77 1jbi h GLY 49 Ca 0.09 0.56 0.08 0.00 0.00 0.00 0.00 47.33 48.05 1jbi h GLY 49 CO -0.01 -0.30 0.28 0.00 0.00 0.00 0.00 176.54 176.51 1jbi h ALA 50 N -0.48 0.80 0.45 3.60 0.00 -1.10 -1.34 119.26 121.20 1jbi h ALA 50 Ca -0.01 0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.93 1jbi h ALA 50 Cb 0.76 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.54 1jbi h ALA 50 CO -0.19 -0.11 -0.22 0.00 0.00 0.00 0.00 179.25 178.74 1jbi h ALA 51 N 1.37 -0.61 -0.34 0.00 0.00 -0.44 0.20 119.26 119.45 1jbi h ALA 51 Ca 0.29 -0.18 -0.08 0.00 0.00 0.00 0.00 54.91 54.94 1jbi h ALA 51 Cb 0.29 0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.30 1jbi h ALA 51 CO -0.25 -0.73 -0.13 0.28 0.00 0.00 0.00 179.25 178.42 1jbi h VAL 52 N -0.84 1.24 0.07 0.00 2.07 -0.88 0.45 116.25 118.37 1jbi h VAL 52 Ca -0.06 -1.10 0.00 0.00 0.82 0.00 0.00 66.70 66.36 1jbi h VAL 52 Cb 0.56 1.14 -0.01 0.00 -1.52 0.00 0.00 31.29 31.46 1jbi h VAL 52 CO 0.10 0.36 -0.08 -0.74 0.02 0.00 0.00 177.57 177.24 1jbi h HIS 53 N 0.54 -0.20 0.00 1.57 6.17 -1.19 -1.83 115.15 120.21 1jbi h HIS 53 Ca 0.09 0.00 -0.01 0.00 0.71 0.00 0.00 60.37 61.17 1jbi h HIS 53 Cb 0.55 0.08 -0.00 0.00 2.52 0.00 0.00 27.41 30.55 1jbi h HIS 53 CO 0.02 -0.12 -0.03 -0.09 0.71 0.00 0.00 177.93 178.42 1jbi h ARG 54 N -0.17 0.00 0.00 5.26 9.65 -0.63 -3.42 114.38 125.07 1jbi h ARG 54 Ca 0.01 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.89 1jbi h ARG 54 Cb 0.17 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.75 1jbi h ARG 54 CO -0.03 0.03 0.00 0.41 2.80 0.00 0.00 179.97 183.18 1jbi n GLY 55 N -1.08 0.60 0.22 2.80 0.00 -0.24 -5.00 105.19 102.49 1jbi n GLY 55 Ca -0.03 -0.76 -0.08 0.00 0.00 0.00 0.00 46.02 45.14 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 -2.03 1.61 2.07 -1.23 -3.47 116.25 113.20 1jbi h VAL 56 Ca 0.00 -0.05 -0.60 0.00 0.82 0.00 0.00 66.70 66.87 1jbi h VAL 56 Cb 0.11 0.00 -0.14 0.00 -1.52 0.00 0.00 31.29 29.75 1jbi h VAL 56 CO 0.00 0.00 -0.68 0.27 0.02 0.00 0.00 177.57 177.18 1jbi s ILE 57 N -4.00 2.14 0.52 4.57 -4.36 -1.25 -4.95 121.20 113.86 1jbi s ILE 57 Ca -0.08 -2.19 0.07 0.00 -0.26 0.00 0.00 60.65 58.20 1jbi s ILE 57 Cb 0.01 -2.63 0.04 0.00 1.25 0.00 0.00 42.46 41.12 1jbi s ILE 57 CO 0.24 -0.21 0.52 -0.44 0.24 0.00 0.00 174.94 175.29 1jbi s SER 58 N -3.59 4.88 -0.68 4.36 0.01 -1.26 -4.05 113.70 113.37 1jbi s SER 58 Ca 0.32 -1.00 -0.25 0.00 1.31 0.00 0.00 55.95 56.32 1jbi s SER 58 Cb 0.03 0.15 -0.22 0.00 0.21 0.00 0.00 66.02 66.19 1jbi s SER 58 CO 0.16 -1.07 1.86 -3.20 0.41 0.00 0.00 173.24 171.40 1jbi n ASN 59 N -1.86 2.03 0.00 2.44 2.85 -1.26 -3.43 115.26 116.03 1jbi n ASN 59 Ca 0.05 -2.61 0.00 0.00 -0.11 0.00 0.00 54.58 51.91 1jbi n ASN 59 Cb 0.63 -1.16 0.00 0.00 1.24 0.00 0.00 39.78 40.49 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 11.11 0.00 0.00 1.20 2.88 -1.19 -5.01 113.62 122.61 1jbi n SER 60 Ca 0.47 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 58.01 1jbi n SER 60 Cb 0.43 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.89 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 -2.42 0.00 0.46 0.00 -1.08 -4.12 105.19 98.03 1jbi n GLY 61 Ca 0.00 -1.70 0.00 0.00 0.00 0.00 0.00 46.02 44.32 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 -0.26 1.00 3.79 -0.02 0.00 -0.33 -4.74 105.19 104.63 1jbi n GLY 62 Ca 0.00 -1.93 -0.35 0.00 0.00 0.00 0.00 46.02 43.74 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 -1.61 3.78 0.08 1.61 0.04 -1.26 -0.99 135.00 136.65 1jbi s PRO 63 Ca 0.00 1.47 -0.11 0.00 0.04 0.00 0.00 61.00 62.40 1jbi s PRO 63 Cb 0.00 -2.18 0.01 0.00 0.04 0.00 0.00 34.50 32.37 1jbi s PRO 63 CO 0.00 -0.47 0.24 0.08 0.04 0.00 0.00 177.00 176.89 1jbi s VAL 64 N -1.85 0.12 -0.24 -0.36 1.01 0.27 -4.75 120.40 114.60 1jbi s VAL 64 Ca 0.66 -0.98 -0.03 0.00 0.00 0.00 0.00 61.98 61.64 1jbi s VAL 64 Cb -0.20 -1.20 0.08 0.00 0.00 0.00 0.00 36.38 35.07 1jbi s VAL 64 CO 0.24 -0.54 0.08 -0.60 0.00 0.00 0.00 175.10 174.28 1jbi s ARG 65 N -3.48 0.41 -0.22 2.72 3.52 0.51 -0.83 118.95 121.58 1jbi s ARG 65 Ca 0.02 -0.50 -0.15 0.00 -0.13 0.00 0.00 55.73 54.97 1jbi s ARG 65 Cb 0.03 -1.77 -0.04 0.00 -1.56 0.00 0.00 34.95 31.61 1jbi s ARG 65 CO -0.09 -0.82 0.34 0.08 -0.81 0.00 0.00 175.30 174.00 1jbi s VAL 66 N 1.94 5.23 -0.17 7.11 1.01 0.46 -0.13 120.40 135.85 1jbi s VAL 66 Ca 0.04 0.57 0.01 0.00 0.00 0.00 0.00 61.98 62.60 1jbi s VAL 66 Cb -0.17 -3.67 0.02 0.00 0.00 0.00 0.00 36.38 32.56 1jbi s VAL 66 CO -0.19 0.26 -0.17 -0.31 0.00 0.00 0.00 175.10 174.68 1jbi s TYR 67 N 1.36 2.58 0.74 5.22 2.02 -0.34 -0.86 117.35 128.07 1jbi s TYR 67 Ca 0.16 -1.53 -0.15 0.00 -0.37 0.00 0.00 57.07 55.17 1jbi s TYR 67 Cb -0.15 -1.80 0.03 0.00 -0.40 0.00 0.00 41.96 39.65 1jbi s TYR 67 CO 0.07 -0.76 1.14 -1.13 -1.57 0.00 0.00 175.55 173.30 1jbi n SER 68 N 4.67 1.10 -4.00 2.29 3.41 0.42 -0.63 113.62 120.87 1jbi n SER 68 Ca -0.19 0.68 -0.14 0.00 -0.26 0.00 0.00 58.87 58.96 1jbi n SER 68 Cb 0.49 -1.49 -0.13 0.00 -0.26 0.00 0.00 64.21 62.83 1jbi n SER 68 CO 0.00 0.00 0.00 -0.22 -0.16 0.00 0.00 175.04 174.66 1jbi s LEU 69 N -4.42 2.14 1.24 1.04 0.20 -0.06 -4.69 118.68 114.13 1jbi s LEU 69 Ca 0.76 -0.33 -0.14 0.00 0.69 0.00 0.00 54.13 55.10 1jbi s LEU 69 Cb -0.33 -0.18 0.31 0.00 -0.43 0.00 0.00 46.19 45.56 1jbi s LEU 69 CO 0.48 -0.09 0.96 -0.81 -0.29 0.00 0.00 176.35 176.60 1jbi n PRO 70 N 2.16 -2.93 -1.68 0.98 -0.04 -1.26 -2.57 135.00 129.65 1jbi n PRO 70 Ca -0.18 -0.84 -0.45 0.00 -0.04 0.00 0.00 63.50 61.99 1jbi n PRO 70 Cb 0.56 -2.11 -0.04 0.00 -0.04 0.00 0.00 33.50 31.88 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 1.21 1.24 3.20 0.55 0.00 -1.26 -3.90 105.19 106.23 1jbi n GLY 71 Ca 0.03 0.66 -0.12 0.00 0.00 0.00 0.00 46.02 46.59 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 1.13 1.08 0.30 1.61 0.52 -0.99 -4.95 118.95 117.65 1jbi s ARG 72 Ca 0.79 -1.54 -0.02 0.00 -0.52 0.00 0.00 55.73 54.43 1jbi s ARG 72 Cb -0.64 0.06 0.01 0.00 0.52 0.00 0.00 34.95 34.90 1jbi s ARG 72 CO 0.37 -0.25 0.44 -0.85 0.02 0.00 0.00 175.30 175.03 1jbi n GLU 73 N -0.21 0.64 -3.85 3.54 0.00 -1.26 -1.61 120.64 117.89 1jbi n GLU 73 Ca -0.04 -2.36 -0.24 0.00 0.00 0.00 0.00 57.16 54.52 1jbi n GLU 73 Cb 0.64 2.32 0.01 0.00 0.00 0.00 0.00 31.44 34.41 1jbi n GLU 73 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.13 177.22 1jbi n ASN 74 N -1.67 -1.06 -3.82 -1.84 3.02 -1.26 -4.96 115.26 103.67 1jbi n ASN 74 Ca -0.00 -0.91 -0.30 0.00 -0.03 0.00 0.00 54.58 53.34 1jbi n ASN 74 Cb 0.50 -3.55 0.23 0.00 -0.61 0.00 0.00 39.78 36.35 1jbi n ASN 74 CO 0.00 0.00 0.00 -0.31 -2.62 0.00 0.00 177.26 174.33 1jbi s TYR 75 N -3.77 0.69 0.21 3.10 1.51 -1.26 -5.06 117.35 112.78 1jbi s TYR 75 Ca 0.07 0.37 -0.03 0.00 -1.01 0.00 0.00 57.07 56.46 1jbi s TYR 75 Cb -0.04 -3.75 -0.03 0.00 -0.11 0.00 0.00 41.96 38.04 1jbi s TYR 75 CO 0.85 -3.55 0.21 -1.12 -1.11 0.00 0.00 175.55 170.84 1jbi s SER 76 N -4.32 0.14 -0.12 2.29 0.01 -1.26 -4.79 113.70 105.65 1jbi s SER 76 Ca 0.73 -1.30 0.00 0.00 1.31 0.00 0.00 55.95 56.70 1jbi s SER 76 Cb -0.06 0.43 -0.02 0.00 0.21 0.00 0.00 66.02 66.58 1jbi s SER 76 CO 0.55 -0.92 -0.14 -0.44 0.41 0.00 0.00 173.24 172.71 1jbi s SER 77 N -3.13 3.97 -0.06 2.44 0.01 -1.26 -2.74 113.70 112.93 1jbi s SER 77 Ca 0.35 -0.32 -0.11 0.00 1.31 0.00 0.00 55.95 57.18 1jbi s SER 77 Cb 0.05 -1.51 0.02 0.00 0.21 0.00 0.00 66.02 64.79 1jbi s SER 77 CO 0.12 0.19 0.27 -0.69 0.41 0.00 0.00 173.24 173.54 1jbi s VAL 78 N 0.22 0.03 0.00 3.43 1.01 -0.60 -4.98 120.40 119.52 1jbi s VAL 78 Ca -0.09 -0.27 -0.01 0.00 0.00 0.00 0.00 61.98 61.62 1jbi s VAL 78 Cb -0.15 -0.48 -0.04 0.00 0.00 0.00 0.00 36.38 35.70 1jbi s VAL 78 CO 0.05 -0.15 0.10 -0.62 0.00 0.00 0.00 175.10 174.48 1jbi s ASP 79 N -0.60 5.79 -0.13 3.32 -1.08 -1.26 -0.71 116.67 122.00 1jbi s ASP 79 Ca -0.07 0.17 -0.09 0.00 -0.52 0.00 0.00 52.55 52.04 1jbi s ASP 79 Cb -0.04 -1.69 0.05 0.00 -1.46 0.00 0.00 42.92 39.78 1jbi s ASP 79 CO 0.02 0.26 0.33 0.00 0.52 0.00 0.00 175.17 176.30 1jbi s ALA 80 N -1.24 -0.81 -1.30 3.66 0.00 -0.31 -4.92 121.76 116.85 1jbi s ALA 80 Ca 0.24 1.15 0.00 0.00 0.00 0.00 0.00 51.96 53.35 1jbi s ALA 80 Cb -0.12 -0.70 0.00 0.00 0.00 0.00 0.00 23.12 22.30 1jbi s ALA 80 CO 0.16 -0.20 0.00 0.09 0.00 0.00 0.00 175.76 175.80 1jbi n ASN 81 N 3.77 -3.73 -0.12 0.00 3.02 -1.26 -1.80 115.26 115.14 1jbi n ASN 81 Ca -0.20 0.27 0.00 0.00 -0.03 0.00 0.00 54.58 54.61 1jbi n ASN 81 Cb 0.55 -3.35 0.00 0.00 -0.61 0.00 0.00 39.78 36.38 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 -0.48 0.70 2.86 7.41 0.00 -1.26 -5.00 105.19 109.42 1jbi n GLY 82 Ca -0.14 -0.72 -0.17 0.00 0.00 0.00 0.00 46.02 44.99 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 -2.24 0.26 -0.19 -0.61 1.01 -0.74 -5.12 121.20 113.58 1jbi s ILE 83 Ca 0.00 -0.02 -0.08 0.00 0.00 0.00 0.00 60.65 60.56 1jbi s ILE 83 Cb 0.00 -0.31 -0.04 0.00 0.01 0.00 0.00 42.46 42.12 1jbi s ILE 83 CO 0.00 0.14 0.07 -1.58 0.00 0.00 0.00 174.94 173.57 1jbi s GLN 84 N 0.68 3.99 -0.11 2.79 2.00 -1.26 -1.17 119.66 126.58 1jbi s GLN 84 Ca -0.07 -0.33 -0.04 0.00 -2.00 0.00 0.00 55.36 52.91 1jbi s GLN 84 Cb -0.10 -3.24 -0.04 0.00 0.80 0.00 0.00 33.01 30.43 1jbi s GLN 84 CO -0.01 0.26 0.06 -1.54 -0.50 0.00 0.00 175.29 173.56 1jbi s SER 85 N 0.40 5.70 0.16 6.67 1.04 0.11 -2.59 113.70 125.19 1jbi s SER 85 Ca 0.04 0.26 0.10 0.00 0.48 0.00 0.00 55.95 56.82 1jbi s SER 85 Cb -0.12 -1.75 -0.04 0.00 0.10 0.00 0.00 66.02 64.21 1jbi s SER 85 CO 0.00 0.37 -0.22 0.00 0.98 0.00 0.00 173.24 174.37 1jbi s GLN 86 N -0.79 1.35 1.03 4.02 -2.07 -0.31 -1.55 119.66 121.33 1jbi s GLN 86 Ca 0.13 -1.39 -0.12 0.00 -1.82 0.00 0.00 55.36 52.16 1jbi s GLN 86 Cb -0.12 -1.61 0.20 0.00 -1.09 0.00 0.00 33.01 30.40 1jbi s GLN 86 CO 0.03 0.35 1.07 0.00 -1.32 0.00 0.00 175.29 175.42 1jbi s MET 87 N -2.45 0.19 0.22 9.60 0.23 -1.11 -0.63 119.30 125.35 1jbi s MET 87 Ca 0.15 0.83 -0.03 0.00 -1.03 0.00 0.00 55.69 55.62 1jbi s MET 87 Cb -0.08 -1.68 -0.03 0.00 -1.53 0.00 0.00 34.83 31.50 1jbi s MET 87 CO 0.07 -2.97 0.22 -0.51 -2.03 0.00 0.00 175.02 169.80 1jbi s LEU 88 N -6.70 1.04 -1.11 0.18 1.02 -1.26 -4.86 118.68 107.00 1jbi s LEU 88 Ca 0.66 -1.34 -0.08 0.00 0.02 0.00 0.00 54.13 53.39 1jbi s LEU 88 Cb -0.21 0.69 0.28 0.00 0.02 0.00 0.00 46.19 46.97 1jbi s LEU 88 CO 0.60 -0.93 1.13 -1.54 0.02 0.00 0.00 176.35 175.63 1jbi n SER 89 N -0.44 5.53 -3.32 2.29 3.41 -1.26 -4.33 113.62 115.51 1jbi n SER 89 Ca 0.02 -3.07 -0.16 0.00 -0.26 0.00 0.00 58.87 55.40 1jbi n SER 89 Cb 0.65 -1.36 0.05 0.00 -0.26 0.00 0.00 64.21 63.29 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 2.56 -1.88 -2.77 4.33 0.63 -1.26 -4.91 116.66 113.35 1jbi n ARG 90 Ca 0.24 0.89 -0.43 0.00 -0.92 0.00 0.00 57.85 57.63 1jbi n ARG 90 Cb 0.39 -5.42 -0.03 0.00 0.45 0.00 0.00 32.46 27.85 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 -3.33 3.10 0.00 -0.14 -0.11 -0.63 -4.86 118.94 112.97 1jbi s TRP 91 Ca 0.38 0.88 0.00 0.00 1.22 0.00 0.00 56.10 58.58 1jbi s TRP 91 Cb -0.07 -3.65 0.00 0.00 -1.50 0.00 0.00 33.47 28.25 1jbi s TRP 91 CO 0.77 -0.80 1.30 0.43 -4.62 0.00 0.00 176.95 174.03 1jbi n SER 92 N 6.78 3.68 -3.15 5.86 7.64 -1.26 -2.34 113.62 130.82 1jbi n SER 92 Ca 0.08 -2.06 0.04 0.00 1.01 0.00 0.00 58.87 57.95 1jbi n SER 92 Cb 0.48 -0.70 -0.01 0.00 -1.01 0.00 0.00 64.21 62.97 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 -2.46 0.34 -0.43 0.00 -1.26 -4.48 121.76 113.54 1jbi s ALA 93 Ca 0.00 1.70 0.03 0.00 0.00 0.00 0.00 51.96 53.69 1jbi s ALA 93 Cb 0.00 -2.27 -0.05 0.00 0.00 0.00 0.00 23.12 20.80 1jbi s ALA 93 CO 0.00 -1.42 0.08 -1.12 0.00 0.00 0.00 175.76 173.31 1jbi s SER 94 N 2.87 2.32 0.31 0.00 0.01 -1.06 -1.27 113.70 116.88 1jbi s SER 94 Ca 0.17 -1.47 -0.15 0.00 1.31 0.00 0.00 55.95 55.81 1jbi s SER 94 Cb -0.14 0.14 0.02 0.00 0.21 0.00 0.00 66.02 66.25 1jbi s SER 94 CO -0.20 -0.73 0.64 0.72 0.41 0.00 0.00 173.24 174.08 1jbi s PHE 95 N -3.34 0.21 -0.02 2.43 -0.71 0.50 -0.88 117.98 116.17 1jbi s PHE 95 Ca 0.33 -0.68 0.01 0.00 -1.04 0.00 0.00 56.93 55.55 1jbi s PHE 95 Cb 0.07 0.50 0.02 0.00 -1.21 0.00 0.00 43.02 42.39 1jbi s PHE 95 CO 0.15 -1.25 -0.01 -0.08 -1.34 0.00 0.00 175.22 172.69 1jbi s THR 96 N -3.39 0.16 0.18 -4.49 -1.32 0.19 -0.36 115.64 106.61 1jbi s THR 96 Ca 0.18 0.03 0.06 0.00 -1.21 0.00 0.00 61.69 60.74 1jbi s THR 96 Cb -0.04 -0.21 -0.04 0.00 -1.51 0.00 0.00 72.50 70.71 1jbi s THR 96 CO 0.11 0.10 0.13 0.54 -2.21 0.00 0.00 174.62 173.29 1jbi s VAL 97 N 0.61 4.36 0.24 5.08 0.11 -1.26 -1.20 120.40 128.33 1jbi s VAL 97 Ca -0.06 -1.20 -0.04 0.00 -2.93 0.00 0.00 61.98 57.75 1jbi s VAL 97 Cb -0.09 -3.25 0.02 0.00 -1.53 0.00 0.00 36.38 31.53 1jbi s VAL 97 CO -0.01 -0.16 0.39 0.35 -3.33 0.00 0.00 175.10 172.34 1jbi n THR 98 N -0.48 0.00 -3.99 5.04 -2.24 0.82 -4.98 114.28 108.44 1jbi n THR 98 Ca -0.08 -1.02 -0.28 0.00 -2.27 0.00 0.00 64.05 60.39 1jbi n THR 98 Cb 0.55 0.71 -0.05 0.00 -2.10 0.00 0.00 70.33 69.45 1jbi n THR 98 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1jbi s LEU 99 N 0.00 4.11 0.00 3.22 1.43 -1.26 -0.36 118.68 125.82 1jbi s LEU 99 Ca 0.17 0.09 0.28 0.00 -1.03 0.00 0.00 54.13 53.64 1jbi s LEU 99 Cb -0.01 -2.72 1.69 0.00 0.03 0.00 0.00 46.19 45.17 1jbi s LEU 99 CO 0.12 0.11 2.03 1.21 0.23 0.00 0.00 176.35 180.05