#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 -1.90 1.11 1.79 0.00 -1.26 -5.19 121.76 116.31 1jbi s ALA 2 Ca 0.00 1.32 -0.08 0.00 0.00 0.00 0.00 51.96 53.20 1jbi s ALA 2 Cb 0.00 -0.09 0.12 0.00 0.00 0.00 0.00 23.12 23.15 1jbi s ALA 2 CO 0.00 -0.53 0.38 -0.35 0.00 0.00 0.00 175.76 175.26 1jbi n PRO 3 N 0.14 -2.11 -4.38 0.00 -0.04 -1.26 -4.94 135.00 122.40 1jbi n PRO 3 Ca -0.08 -0.62 -0.34 0.00 -0.04 0.00 0.00 63.50 62.42 1jbi n PRO 3 Cb 0.60 -0.63 -0.11 0.00 -0.04 0.00 0.00 33.50 33.32 1jbi n PRO 3 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 1jbi s ILE 4 N -1.65 4.08 -0.54 0.52 1.09 0.60 -4.95 121.20 120.34 1jbi s ILE 4 Ca 0.26 -0.31 -0.26 0.00 -1.10 0.00 0.00 60.65 59.24 1jbi s ILE 4 Cb -0.03 -2.76 0.03 0.00 -1.06 0.00 0.00 42.46 38.65 1jbi s ILE 4 CO 0.20 0.53 1.04 0.00 -0.10 0.00 0.00 174.94 176.62 1jbi s ALA 5 N -0.11 3.11 0.25 9.38 0.00 -1.26 -1.72 121.76 131.41 1jbi s ALA 5 Ca 0.03 -0.95 0.04 0.00 0.00 0.00 0.00 51.96 51.08 1jbi s ALA 5 Cb -0.13 -3.84 -0.03 0.00 0.00 0.00 0.00 23.12 19.12 1jbi s ALA 5 CO 0.02 -2.42 0.38 0.96 0.00 0.00 0.00 175.76 174.70 1jbi s ILE 6 N 4.32 5.24 -1.16 0.00 -5.25 -1.07 -4.97 121.20 118.32 1jbi s ILE 6 Ca 0.37 -0.89 0.18 0.00 -0.99 0.00 0.00 60.65 59.32 1jbi s ILE 6 Cb -0.10 -3.85 0.65 0.00 2.95 0.00 0.00 42.46 42.11 1jbi s ILE 6 CO 0.24 -0.34 1.56 1.07 -1.79 0.00 0.00 174.94 175.67 1jbi n THR 7 N -1.40 1.65 -1.14 8.37 5.66 -1.26 -4.31 114.28 121.85 1jbi n THR 7 Ca -0.08 -1.20 -0.05 0.00 -3.05 0.00 0.00 64.05 59.67 1jbi n THR 7 Cb 0.57 0.20 -0.02 0.00 -1.55 0.00 0.00 70.33 69.53 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 -2.45 0.00 -1.96 0.00 -0.00 -1.26 -4.74 117.46 107.05 1jbi n PHE 9 Ca -0.05 0.00 -0.42 0.00 -0.00 0.00 0.00 57.45 56.98 1jbi n PHE 9 Cb 0.36 0.00 -0.03 0.00 -0.00 0.00 0.00 39.48 39.82 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 -0.54 3.48 0.71 -2.13 2.01 -1.26 -4.90 115.64 113.02 1jbi s THR 10 Ca 0.00 0.57 -0.07 0.00 0.31 0.00 0.00 61.69 62.50 1jbi s THR 10 Cb 0.00 -3.43 0.07 0.00 0.01 0.00 0.00 72.50 69.15 1jbi s THR 10 CO 0.00 -0.12 1.03 -0.13 -0.69 0.00 0.00 174.62 174.71 1jbi s ARG 11 N 4.49 2.15 0.00 4.92 0.52 -1.26 -1.88 118.95 127.88 1jbi s ARG 11 Ca 0.77 -0.25 0.08 0.00 -0.52 0.00 0.00 55.73 55.82 1jbi s ARG 11 Cb -0.32 -2.15 0.50 0.00 0.52 0.00 0.00 34.95 33.50 1jbi s ARG 11 CO 0.32 -1.28 0.92 0.41 0.02 0.00 0.00 175.30 175.69 1jbi n GLY 12 N -2.96 -0.41 0.17 -3.53 0.00 -0.19 -2.03 105.19 96.24 1jbi n GLY 12 Ca 0.08 -0.05 -0.15 0.00 0.00 0.00 0.00 46.02 45.89 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 0.64 0.28 0.99 3.38 -1.49 -3.39 115.31 115.72 1jbi h LEU 13 Ca 0.00 -0.61 -0.01 0.00 0.09 0.00 0.00 57.88 57.35 1jbi h LEU 13 Cb 0.00 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.57 1jbi h LEU 13 CO 0.00 1.14 -0.14 0.44 0.09 0.00 0.00 178.44 179.97 1jbi h ASP 14 N 0.18 -0.32 -1.97 -0.43 5.19 -1.73 -3.41 116.42 113.93 1jbi h ASP 14 Ca -0.02 -0.02 -0.62 0.00 -0.62 0.00 0.00 57.03 55.75 1jbi h ASP 14 Cb 1.09 0.08 -0.13 0.00 0.18 0.00 0.00 39.33 40.56 1jbi h ASP 14 CO 0.10 0.14 1.07 -0.63 -3.12 0.00 0.00 179.24 176.79 1jbi s ILE 15 N -2.86 4.18 -0.43 0.35 -1.09 -1.24 -4.82 121.20 115.29 1jbi s ILE 15 Ca -0.06 -0.71 0.10 0.00 -2.23 0.00 0.00 60.65 57.75 1jbi s ILE 15 Cb 0.01 -4.89 0.39 0.00 -1.58 0.00 0.00 42.46 36.38 1jbi s ILE 15 CO 0.20 -1.72 0.92 0.54 -1.23 0.00 0.00 174.94 173.64 1jbi n ARG 16 N 8.12 2.13 -2.55 2.79 1.74 -1.26 -4.84 116.66 122.79 1jbi n ARG 16 Ca 0.19 -3.99 -0.23 0.00 -0.77 0.00 0.00 57.85 53.04 1jbi n ARG 16 Cb 0.49 -1.86 0.09 0.00 -1.02 0.00 0.00 32.46 30.16 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 -3.10 1.89 0.12 5.56 3.01 -1.26 -5.01 119.74 120.95 1jbi s LYS 17 Ca 0.41 -0.95 -0.25 0.00 -1.01 0.00 0.00 55.97 54.17 1jbi s LYS 17 Cb 0.37 -2.34 -0.07 0.00 -1.01 0.00 0.00 37.83 34.77 1jbi s LYS 17 CO -0.09 -1.29 1.66 1.49 0.51 0.00 0.00 175.35 177.63 1jbi h GLU 18 N -0.42 -0.30 -3.48 1.68 4.57 -1.95 -3.29 114.58 111.39 1jbi h GLU 18 Ca -0.38 0.02 -0.09 0.00 -1.18 0.00 0.00 59.36 57.72 1jbi h GLU 18 Cb 1.28 0.07 -0.16 0.00 -0.16 0.00 0.00 28.75 29.77 1jbi h GLU 18 CO 0.44 -0.20 -0.30 -1.59 -1.18 0.00 0.00 179.01 176.19 1jbi s LYS 19 N -6.11 0.80 -0.07 1.92 0.00 -1.26 -1.28 119.74 113.73 1jbi s LYS 19 Ca -0.15 -0.64 -0.05 0.00 0.00 0.00 0.00 55.97 55.14 1jbi s LYS 19 Cb 0.09 0.34 0.03 0.00 0.00 0.00 0.00 37.83 38.29 1jbi s LYS 19 CO 0.66 -0.26 0.18 0.00 0.00 0.00 0.00 175.35 175.93 1jbi s ALA 20 N -2.89 -0.40 -0.31 0.59 0.00 0.39 -4.97 121.76 114.18 1jbi s ALA 20 Ca -0.03 0.66 -0.18 0.00 0.00 0.00 0.00 51.96 52.42 1jbi s ALA 20 Cb 0.00 -0.41 -0.02 0.00 0.00 0.00 0.00 23.12 22.69 1jbi s ALA 20 CO -0.06 -0.13 0.50 -0.51 0.00 0.00 0.00 175.76 175.57 1jbi s ASP 21 N 0.71 6.36 0.02 0.00 1.11 -1.26 -0.45 116.67 123.16 1jbi s ASP 21 Ca -0.05 0.24 0.06 0.00 0.18 0.00 0.00 52.55 52.97 1jbi s ASP 21 Cb -0.07 -2.27 -0.02 0.00 1.07 0.00 0.00 42.92 41.63 1jbi s ASP 21 CO -0.04 -0.37 -0.17 0.68 1.18 0.00 0.00 175.17 176.45 1jbi s VAL 22 N 2.34 1.33 -0.10 -1.27 -7.23 0.20 -0.29 120.40 115.37 1jbi s VAL 22 Ca 0.19 -0.96 -0.06 0.00 -1.81 0.00 0.00 61.98 59.34 1jbi s VAL 22 Cb -0.15 -1.16 -0.04 0.00 0.56 0.00 0.00 36.38 35.58 1jbi s VAL 22 CO 0.11 0.18 0.14 -0.76 -0.31 0.00 0.00 175.10 174.46 1jbi s LEU 23 N -0.91 4.34 -0.74 1.32 1.43 -0.70 -0.53 118.68 122.89 1jbi s LEU 23 Ca 0.05 0.43 -0.01 0.00 -1.03 0.00 0.00 54.13 53.57 1jbi s LEU 23 Cb -0.08 -2.14 0.19 0.00 0.03 0.00 0.00 46.19 44.19 1jbi s LEU 23 CO 0.01 0.39 0.58 0.00 0.23 0.00 0.00 176.35 177.56 1jbi s PRO 25 N -0.75 3.82 0.27 0.00 0.04 -1.26 -1.52 135.00 135.59 1jbi s PRO 25 Ca 0.22 1.58 0.00 0.00 0.04 0.00 0.00 61.00 62.84 1jbi s PRO 25 Cb -0.13 -2.30 0.00 0.00 0.04 0.00 0.00 34.50 32.10 1jbi s PRO 25 CO -0.08 -0.46 0.00 0.41 0.04 0.00 0.00 177.00 176.91 1jbi n GLY 26 N 0.20 -1.89 0.01 0.56 0.00 -1.26 -4.55 105.19 98.27 1jbi n GLY 26 Ca 0.08 -1.89 0.11 0.00 0.00 0.00 0.00 46.02 44.32 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 -0.01 -1.03 3.59 -0.02 0.00 -1.26 -4.13 105.19 102.32 1jbi n GLY 27 Ca 0.00 -0.53 -0.32 0.00 0.00 0.00 0.00 46.02 45.17 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 -3.42 2.52 -1.38 0.00 0.04 -1.26 -4.75 135.00 126.75 1jbi s PRO 29 Ca 0.23 1.69 -0.11 0.00 0.04 0.00 0.00 61.00 62.85 1jbi s PRO 29 Cb -0.03 -1.89 -0.06 0.00 0.04 0.00 0.00 34.50 32.57 1jbi s PRO 29 CO 0.88 -1.53 2.55 1.28 0.04 0.00 0.00 177.00 180.22 1jbi n LEU 30 N -2.34 7.22 0.00 -3.56 4.77 -1.26 -4.22 117.00 117.61 1jbi n LEU 30 Ca 0.13 -3.91 0.00 0.00 -0.03 0.00 0.00 56.01 52.20 1jbi n LEU 30 Cb 0.50 -1.45 0.00 0.00 -2.33 0.00 0.00 43.42 40.14 1jbi n LEU 30 CO 0.47 1.38 0.00 1.21 -1.33 0.00 0.00 177.39 179.12 1jbi n GLU 31 N 4.54 0.00 -3.90 3.23 2.13 -1.26 -4.85 120.64 120.53 1jbi n GLU 31 Ca 0.64 0.08 -0.31 0.00 0.66 0.00 0.00 57.16 58.23 1jbi n GLU 31 Cb 0.26 -0.56 -0.13 0.00 0.27 0.00 0.00 31.44 31.28 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 -0.95 2.17 -0.26 5.31 2.02 -1.26 -5.03 118.70 120.70 1jbi s GLU 32 Ca 0.00 -2.73 -0.00 0.00 0.02 0.00 0.00 54.97 52.25 1jbi s GLU 32 Cb 0.00 -3.41 0.04 0.00 0.10 0.00 0.00 34.13 30.86 1jbi s GLU 32 CO 0.00 -1.15 -0.07 -0.06 0.02 0.00 0.00 175.26 174.00 1jbi s PHE 33 N -0.45 3.14 -0.11 1.61 0.40 -1.26 -4.94 117.98 116.37 1jbi s PHE 33 Ca 0.18 -1.82 0.01 0.00 -0.60 0.00 0.00 56.93 54.71 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 -0.03 -0.79 -0.14 0.45 0.70 0.00 0.00 175.22 175.41 1jbi s SER 34 N 1.25 2.38 0.09 1.36 0.15 -1.26 -4.68 113.70 112.99 1jbi s SER 34 Ca -0.03 -0.41 0.04 0.00 0.70 0.00 0.00 55.95 56.25 1jbi s SER 34 Cb -0.18 -1.05 -0.03 0.00 -1.71 0.00 0.00 66.02 63.05 1jbi s SER 34 CO -0.04 -0.01 -0.11 -0.69 1.20 0.00 0.00 173.24 173.59 1jbi s VAL 35 N 1.11 0.99 -0.15 4.45 1.01 -1.21 -1.76 120.40 124.84 1jbi s VAL 35 Ca -0.04 -1.58 -0.04 0.00 0.00 0.00 0.00 61.98 60.32 1jbi s VAL 35 Cb -0.14 -1.31 0.07 0.00 0.00 0.00 0.00 36.38 35.00 1jbi s VAL 35 CO -0.03 -0.49 0.17 -0.31 0.00 0.00 0.00 175.10 174.43 1jbi s TYR 36 N -2.21 -0.13 0.00 5.22 1.51 -1.26 -1.89 117.35 118.59 1jbi s TYR 36 Ca 0.04 0.26 0.00 0.00 -1.01 0.00 0.00 57.07 56.36 1jbi s TYR 36 Cb -0.04 -0.39 0.00 0.00 -0.11 0.00 0.00 41.96 41.41 1jbi s TYR 36 CO 0.01 -0.45 0.00 0.41 -1.11 0.00 0.00 175.55 174.41 1jbi n GLY 37 N 5.31 -2.70 3.86 0.71 0.00 0.21 -0.78 105.19 111.81 1jbi n GLY 37 Ca -0.05 -1.30 -0.37 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 -2.86 6.57 0.00 1.61 4.22 -1.26 -4.38 114.94 118.84 1jbi s ASN 38 Ca 0.00 0.68 0.00 0.00 -2.14 0.00 0.00 52.86 51.40 1jbi s ASN 38 Cb 0.00 -2.14 0.00 0.00 1.28 0.00 0.00 41.25 40.39 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 -2.80 0.54 2.08 -1.26 -4.69 119.36 114.96 1jbi n ILE 39 Ca -0.16 0.00 -0.43 0.00 0.56 0.00 0.00 62.75 62.72 1jbi n ILE 39 Cb 0.54 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 4.35 -0.34 1.39 1.01 -1.26 -4.23 120.40 121.32 1jbi s VAL 40 Ca 0.00 -0.84 -0.29 0.00 0.00 0.00 0.00 61.98 60.85 1jbi s VAL 40 Cb 0.00 -4.81 0.01 0.00 0.00 0.00 0.00 36.38 31.58 1jbi s VAL 40 CO 0.00 -1.60 1.16 -0.31 0.00 0.00 0.00 175.10 174.35 1jbi s TYR 41 N 3.84 2.93 0.62 5.22 2.02 0.70 -4.25 117.35 128.44 1jbi s TYR 41 Ca 0.32 1.00 -0.18 0.00 -0.37 0.00 0.00 57.07 57.83 1jbi s TYR 41 Cb -0.08 -3.91 -0.02 0.00 -0.40 0.00 0.00 41.96 37.55 1jbi s TYR 41 CO -0.01 -1.18 1.25 0.00 -1.57 0.00 0.00 175.55 174.05 1jbi s ALA 42 N 4.06 2.47 0.37 3.71 0.00 0.04 -0.17 121.76 132.23 1jbi s ALA 42 Ca 0.50 1.11 0.18 0.00 0.00 0.00 0.00 51.96 53.75 1jbi s ALA 42 Cb -0.13 -3.50 1.15 0.00 0.00 0.00 0.00 23.12 20.64 1jbi s ALA 42 CO 0.21 -1.36 1.68 1.03 0.00 0.00 0.00 175.76 177.32 1jbi h SER 43 N 0.73 0.46 0.34 0.00 0.87 -1.41 -0.28 113.55 114.26 1jbi h SER 43 Ca -0.51 0.15 0.00 0.00 -1.23 0.00 0.00 61.79 60.21 1jbi h SER 43 Cb 1.32 0.10 0.00 0.00 -0.44 0.00 0.00 62.40 63.38 1jbi h SER 43 CO 0.54 -0.08 0.00 1.62 -0.53 0.00 0.00 176.83 178.38 1jbi h VAL 44 N 0.31 0.00 -4.01 2.23 3.04 -1.85 -0.99 116.25 114.98 1jbi h VAL 44 Ca 0.72 -0.13 -0.54 0.00 -1.01 0.00 0.00 66.70 65.74 1jbi h VAL 44 Cb 1.79 0.84 0.11 0.00 -2.01 0.00 0.00 31.29 32.02 1jbi h VAL 44 CO -0.49 0.00 0.60 -0.44 -1.01 0.00 0.00 177.57 176.22 1jbi s SER 45 N -4.49 5.72 0.49 3.17 0.01 -0.12 -4.66 113.70 113.82 1jbi s SER 45 Ca -0.00 2.67 -0.23 0.00 1.31 0.00 0.00 55.95 59.70 1jbi s SER 45 Cb 0.09 -2.63 -0.06 0.00 0.21 0.00 0.00 66.02 63.62 1jbi s SER 45 CO 0.33 -1.26 1.31 -0.55 0.41 0.00 0.00 173.24 173.49 1jbi s SER 46 N -0.94 5.70 0.15 2.44 0.15 -0.72 -1.03 113.70 119.46 1jbi s SER 46 Ca 0.66 2.66 -0.10 0.00 0.70 0.00 0.00 55.95 59.87 1jbi s SER 46 Cb -0.38 -2.63 -0.01 0.00 -1.71 0.00 0.00 66.02 61.29 1jbi s SER 46 CO 0.46 -1.27 1.50 0.40 1.20 0.00 0.00 173.24 175.53 1jbi h ILE 47 N 1.80 1.27 0.00 6.45 2.04 -1.67 0.36 117.51 127.76 1jbi h ILE 47 Ca -0.50 -1.54 -0.00 0.00 1.00 0.00 0.00 64.86 63.81 1jbi h ILE 47 Cb 1.28 1.37 0.00 0.00 -0.74 0.00 0.00 36.82 38.72 1jbi h ILE 47 CO 0.59 0.52 -0.00 0.00 0.00 0.00 0.00 178.15 179.26 1jbi h GLY 49 N -0.03 -1.07 0.79 0.00 0.00 -1.85 -0.23 103.07 100.68 1jbi h GLY 49 Ca -0.00 0.72 0.03 0.00 0.00 0.00 0.00 47.33 48.08 1jbi h GLY 49 CO 0.00 -0.16 0.15 0.00 0.00 0.00 0.00 176.54 176.53 1jbi h ALA 50 N -0.15 0.40 0.46 3.60 0.00 -0.81 -0.78 119.26 121.99 1jbi h ALA 50 Ca 0.06 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.97 1jbi h ALA 50 Cb 0.57 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.34 1jbi h ALA 50 CO -0.54 -0.24 -0.22 0.00 0.00 0.00 0.00 179.25 178.25 1jbi h ALA 51 N 1.19 -0.62 -0.53 0.00 0.00 -0.42 0.40 119.26 119.28 1jbi h ALA 51 Ca 0.15 -0.17 -0.09 0.00 0.00 0.00 0.00 54.91 54.79 1jbi h ALA 51 Cb 0.08 0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.09 1jbi h ALA 51 CO -0.12 -0.78 -0.04 0.28 0.00 0.00 0.00 179.25 178.59 1jbi h VAL 52 N -0.76 1.26 -0.21 0.00 2.07 -1.08 -0.13 116.25 117.40 1jbi h VAL 52 Ca -0.06 -1.14 0.01 0.00 0.82 0.00 0.00 66.70 66.32 1jbi h VAL 52 Cb 0.54 0.89 -0.02 0.00 -1.52 0.00 0.00 31.29 31.19 1jbi h VAL 52 CO 0.10 0.41 0.11 -0.74 0.02 0.00 0.00 177.57 177.46 1jbi h HIS 53 N 0.85 0.20 0.00 1.57 6.17 -1.05 -1.41 115.15 121.48 1jbi h HIS 53 Ca 0.15 0.01 -0.01 0.00 0.71 0.00 0.00 60.37 61.23 1jbi h HIS 53 Cb 0.56 -0.06 -0.00 0.00 2.52 0.00 0.00 27.41 30.43 1jbi h HIS 53 CO 0.03 0.11 -0.03 -0.09 0.71 0.00 0.00 177.93 178.67 1jbi h ARG 54 N 0.22 0.00 -0.40 5.26 9.65 -0.73 -3.43 114.38 124.96 1jbi h ARG 54 Ca 0.08 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.96 1jbi h ARG 54 Cb 0.01 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.59 1jbi h ARG 54 CO -0.05 0.03 0.00 0.41 2.80 0.00 0.00 179.97 183.16 1jbi n GLY 55 N -1.10 0.71 0.15 2.80 0.00 -0.53 -5.00 105.19 102.21 1jbi n GLY 55 Ca -0.03 -0.73 -0.05 0.00 0.00 0.00 0.00 46.02 45.21 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 -2.17 1.61 2.07 -1.28 -3.48 116.25 113.00 1jbi h VAL 56 Ca 0.00 -0.41 -0.57 0.00 0.82 0.00 0.00 66.70 66.54 1jbi h VAL 56 Cb 0.91 0.00 -0.13 0.00 -1.52 0.00 0.00 31.29 30.55 1jbi h VAL 56 CO 0.00 0.00 -0.63 0.27 0.02 0.00 0.00 177.57 177.23 1jbi s ILE 57 N -2.68 1.81 0.71 4.57 -4.36 -1.25 -4.88 121.20 115.11 1jbi s ILE 57 Ca -0.05 -2.07 -0.01 0.00 -0.26 0.00 0.00 60.65 58.26 1jbi s ILE 57 Cb 0.00 -2.77 0.12 0.00 1.25 0.00 0.00 42.46 41.07 1jbi s ILE 57 CO 0.14 -0.11 0.98 -0.44 0.24 0.00 0.00 174.94 175.76 1jbi s SER 58 N -3.59 4.41 -0.55 4.36 0.01 -1.26 -4.14 113.70 112.94 1jbi s SER 58 Ca 0.34 -0.29 -0.27 0.00 1.31 0.00 0.00 55.95 57.04 1jbi s SER 58 Cb 0.07 -0.14 -0.26 0.00 0.21 0.00 0.00 66.02 65.90 1jbi s SER 58 CO 0.16 -1.82 1.82 -3.20 0.41 0.00 0.00 173.24 170.61 1jbi n ASN 59 N -2.82 1.68 0.00 2.44 4.05 -1.26 -3.81 115.26 115.53 1jbi n ASN 59 Ca 0.14 -2.56 0.00 0.00 0.45 0.00 0.00 54.58 52.61 1jbi n ASN 59 Cb 0.60 -1.05 0.00 0.00 1.23 0.00 0.00 39.78 40.57 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 11.55 0.00 0.00 1.20 2.88 -1.23 -4.98 113.62 123.04 1jbi n SER 60 Ca 0.46 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 58.00 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 0.15 -2.53 0.00 0.46 0.00 -1.25 -4.21 105.19 97.81 1jbi n GLY 61 Ca 0.00 -2.10 0.00 0.00 0.00 0.00 0.00 46.02 43.92 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 -0.03 0.77 3.80 -0.02 0.00 -0.57 -4.79 105.19 104.34 1jbi n GLY 62 Ca 0.00 -2.24 -0.35 0.00 0.00 0.00 0.00 46.02 43.43 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 -0.85 4.19 0.16 1.61 0.04 -1.26 -1.12 135.00 137.77 1jbi s PRO 63 Ca 0.00 1.34 -0.08 0.00 0.04 0.00 0.00 61.00 62.30 1jbi s PRO 63 Cb 0.00 -2.40 -0.01 0.00 0.04 0.00 0.00 34.50 32.12 1jbi s PRO 63 CO 0.00 -0.09 0.24 0.08 0.04 0.00 0.00 177.00 177.28 1jbi s VAL 64 N -1.86 0.07 -0.22 -0.36 1.01 0.31 -4.34 120.40 115.02 1jbi s VAL 64 Ca 0.59 -1.48 -0.04 0.00 0.00 0.00 0.00 61.98 61.05 1jbi s VAL 64 Cb -0.17 -1.88 0.07 0.00 0.00 0.00 0.00 36.38 34.41 1jbi s VAL 64 CO 0.21 -0.33 0.09 -0.60 0.00 0.00 0.00 175.10 174.48 1jbi s ARG 65 N -3.98 0.25 0.24 2.72 3.52 0.65 -0.63 118.95 121.71 1jbi s ARG 65 Ca 0.18 -0.33 -0.23 0.00 -0.13 0.00 0.00 55.73 55.23 1jbi s ARG 65 Cb 0.04 -1.72 -0.09 0.00 -1.56 0.00 0.00 34.95 31.63 1jbi s ARG 65 CO 0.00 -0.78 0.80 0.08 -0.81 0.00 0.00 175.30 174.59 1jbi s VAL 66 N 2.04 4.42 -0.14 7.11 1.01 0.40 -0.42 120.40 134.82 1jbi s VAL 66 Ca 0.04 1.54 0.00 0.00 0.00 0.00 0.00 61.98 63.55 1jbi s VAL 66 Cb -0.16 -3.97 0.03 0.00 0.00 0.00 0.00 36.38 32.27 1jbi s VAL 66 CO -0.17 0.27 -0.12 -0.31 0.00 0.00 0.00 175.10 174.77 1jbi s TYR 67 N -1.45 1.98 0.75 5.22 1.51 -0.07 -0.46 117.35 124.83 1jbi s TYR 67 Ca 0.43 -1.11 -0.14 0.00 -1.01 0.00 0.00 57.07 55.24 1jbi s TYR 67 Cb -0.19 -1.49 0.05 0.00 -0.11 0.00 0.00 41.96 40.23 1jbi s TYR 67 CO 0.23 -0.63 1.17 -1.54 -1.11 0.00 0.00 175.55 173.67 1jbi s SER 68 N 1.55 4.14 -0.00 2.29 1.04 -0.41 -0.80 113.70 121.51 1jbi s SER 68 Ca 0.04 2.23 0.01 0.00 0.48 0.00 0.00 55.95 58.72 1jbi s SER 68 Cb -0.13 -2.57 -0.00 0.00 0.10 0.00 0.00 66.02 63.41 1jbi s SER 68 CO -0.10 -2.29 -0.04 -0.22 0.98 0.00 0.00 173.24 171.57 1jbi s LEU 69 N -5.42 1.98 1.36 2.42 0.20 0.04 -4.69 118.68 114.57 1jbi s LEU 69 Ca 0.71 -0.07 -0.22 0.00 0.69 0.00 0.00 54.13 55.24 1jbi s LEU 69 Cb -0.26 -0.21 0.34 0.00 -0.43 0.00 0.00 46.19 45.63 1jbi s LEU 69 CO 0.48 0.05 0.98 -2.16 -0.29 0.00 0.00 176.35 175.41 1jbi s PRO 70 N -0.06 -2.45 0.08 0.98 0.04 -1.26 -1.08 135.00 131.24 1jbi s PRO 70 Ca 0.01 0.07 -0.35 0.00 0.04 0.00 0.00 61.00 60.78 1jbi s PRO 70 Cb -0.02 -1.44 -0.14 0.00 0.04 0.00 0.00 34.50 32.94 1jbi s PRO 70 CO -0.00 -4.55 1.60 0.41 0.04 0.00 0.00 177.00 174.50 1jbi n GLY 71 N 0.69 1.06 3.37 0.56 0.00 -1.26 -3.60 105.19 106.01 1jbi n GLY 71 Ca 0.13 0.72 -0.19 0.00 0.00 0.00 0.00 46.02 46.68 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 1.58 1.44 0.23 1.61 0.52 -0.97 -4.91 118.95 118.45 1jbi s ARG 72 Ca 0.83 -1.74 -0.08 0.00 -0.52 0.00 0.00 55.73 54.22 1jbi s ARG 72 Cb -0.75 -0.73 -0.02 0.00 0.52 0.00 0.00 34.95 33.97 1jbi s ARG 72 CO 0.44 -0.10 0.35 -1.83 0.02 0.00 0.00 175.30 174.17 1jbi s GLU 73 N -3.86 1.42 -1.24 3.54 1.03 -1.26 -2.40 118.70 115.94 1jbi s GLU 73 Ca 0.31 -1.40 -0.11 0.00 0.03 0.00 0.00 54.97 53.80 1jbi s GLU 73 Cb 0.06 0.40 -0.01 0.00 -0.80 0.00 0.00 34.13 33.78 1jbi s GLU 73 CO 0.11 -0.55 0.67 0.09 -1.33 0.00 0.00 175.26 174.25 1jbi n ASN 74 N -0.35 -3.14 -3.83 0.83 4.13 -1.26 -4.93 115.26 106.70 1jbi n ASN 74 Ca -0.00 -0.97 -0.30 0.00 1.68 0.00 0.00 54.58 54.99 1jbi n ASN 74 Cb 0.63 -3.46 0.23 0.00 -1.54 0.00 0.00 39.78 35.64 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 -3.64 0.74 0.37 3.10 1.51 -1.25 -5.03 117.35 113.15 1jbi s TYR 75 Ca 0.25 0.36 0.05 0.00 -1.01 0.00 0.00 57.07 56.72 1jbi s TYR 75 Cb -0.09 -3.77 -0.03 0.00 -0.11 0.00 0.00 41.96 37.97 1jbi s TYR 75 CO 0.86 -3.50 0.19 -1.12 -1.11 0.00 0.00 175.55 170.86 1jbi s SER 76 N -4.35 2.28 -0.09 2.29 0.01 -1.26 -4.56 113.70 108.02 1jbi s SER 76 Ca 0.73 -1.70 0.02 0.00 1.31 0.00 0.00 55.95 56.31 1jbi s SER 76 Cb -0.06 0.53 -0.02 0.00 0.21 0.00 0.00 66.02 66.68 1jbi s SER 76 CO 0.55 -0.98 -0.13 -0.44 0.41 0.00 0.00 173.24 172.64 1jbi s SER 77 N -3.50 4.06 -0.17 2.44 0.01 -1.26 -1.57 113.70 113.70 1jbi s SER 77 Ca 0.31 -0.24 -0.11 0.00 1.31 0.00 0.00 55.95 57.21 1jbi s SER 77 Cb 0.03 -1.21 0.05 0.00 0.21 0.00 0.00 66.02 65.10 1jbi s SER 77 CO 0.19 0.27 0.43 -0.69 0.41 0.00 0.00 173.24 173.85 1jbi s VAL 78 N -0.25 -0.02 -0.14 3.43 1.01 -0.55 -4.96 120.40 118.93 1jbi s VAL 78 Ca 0.01 0.06 -0.06 0.00 0.00 0.00 0.00 61.98 62.00 1jbi s VAL 78 Cb -0.13 -0.63 -0.04 0.00 0.00 0.00 0.00 36.38 35.58 1jbi s VAL 78 CO 0.03 0.02 0.06 -0.62 0.00 0.00 0.00 175.10 174.60 1jbi s ASP 79 N 1.04 5.71 -0.05 3.32 -1.08 -1.26 -0.56 116.67 123.79 1jbi s ASP 79 Ca -0.06 0.20 -0.05 0.00 -0.52 0.00 0.00 52.55 52.11 1jbi s ASP 79 Cb -0.06 -1.86 0.01 0.00 -1.46 0.00 0.00 42.92 39.55 1jbi s ASP 79 CO -0.09 0.29 0.15 0.00 0.52 0.00 0.00 175.17 176.04 1jbi s ALA 80 N -0.32 -0.37 -0.98 3.66 0.00 -0.49 -4.87 121.76 118.40 1jbi s ALA 80 Ca 0.09 0.35 0.00 0.00 0.00 0.00 0.00 51.96 52.40 1jbi s ALA 80 Cb -0.12 -0.20 0.00 0.00 0.00 0.00 0.00 23.12 22.80 1jbi s ALA 80 CO 0.02 -0.09 0.00 0.09 0.00 0.00 0.00 175.76 175.78 1jbi n ASN 81 N 2.79 -3.37 -0.87 0.00 3.02 -1.26 -2.03 115.26 113.54 1jbi n ASN 81 Ca -0.14 0.24 -0.04 0.00 -0.03 0.00 0.00 54.58 54.61 1jbi n ASN 81 Cb 0.58 -2.96 0.01 0.00 -0.61 0.00 0.00 39.78 36.80 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 -0.62 0.56 2.81 7.41 0.00 -1.26 -4.96 105.19 109.12 1jbi n GLY 82 Ca -0.12 -0.58 -0.16 0.00 0.00 0.00 0.00 46.02 45.16 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 -2.81 0.13 -0.17 -0.61 1.01 -0.86 -5.10 121.20 112.79 1jbi s ILE 83 Ca 0.07 0.10 -0.07 0.00 0.00 0.00 0.00 60.65 60.76 1jbi s ILE 83 Cb -0.03 -0.23 -0.04 0.00 0.01 0.00 0.00 42.46 42.17 1jbi s ILE 83 CO 0.09 0.13 0.06 -1.58 0.00 0.00 0.00 174.94 173.64 1jbi s GLN 84 N 0.96 3.89 0.00 2.79 2.00 -1.26 -1.39 119.66 126.65 1jbi s GLN 84 Ca -0.09 -0.34 -0.00 0.00 -2.00 0.00 0.00 55.36 52.92 1jbi s GLN 84 Cb -0.13 -3.18 -0.04 0.00 0.80 0.00 0.00 33.01 30.47 1jbi s GLN 84 CO -0.02 0.32 0.09 -1.54 -0.50 0.00 0.00 175.29 173.65 1jbi s SER 85 N 0.23 5.75 0.07 6.67 1.04 0.28 -3.30 113.70 124.44 1jbi s SER 85 Ca 0.04 0.16 0.06 0.00 0.48 0.00 0.00 55.95 56.69 1jbi s SER 85 Cb -0.12 -1.67 -0.03 0.00 0.10 0.00 0.00 66.02 64.30 1jbi s SER 85 CO 0.00 0.27 -0.17 0.00 0.98 0.00 0.00 173.24 174.32 1jbi s GLN 86 N -1.80 1.02 0.88 4.02 -2.07 -0.79 -1.48 119.66 119.44 1jbi s GLN 86 Ca 0.24 -0.99 -0.13 0.00 -1.82 0.00 0.00 55.36 52.66 1jbi s GLN 86 Cb -0.12 -1.13 0.05 0.00 -1.09 0.00 0.00 33.01 30.72 1jbi s GLN 86 CO 0.15 0.27 0.69 0.00 -1.32 0.00 0.00 175.29 175.08 1jbi n MET 87 N 1.40 -0.14 -4.10 9.60 0.00 -0.61 -0.61 117.12 122.66 1jbi n MET 87 Ca -0.19 0.02 -0.09 0.00 0.00 0.00 0.00 57.70 57.43 1jbi n MET 87 Cb 0.54 -2.04 -0.10 0.00 0.00 0.00 0.00 33.22 31.62 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 -2.67 1.92 -0.88 3.17 1.02 -1.26 -4.83 118.68 115.15 1jbi s LEU 88 Ca 0.63 -1.08 -0.09 0.00 0.02 0.00 0.00 54.13 53.61 1jbi s LEU 88 Cb -0.25 0.38 0.23 0.00 0.02 0.00 0.00 46.19 46.57 1jbi s LEU 88 CO 0.61 -0.70 0.81 -0.94 0.02 0.00 0.00 176.35 176.15 1jbi s SER 89 N -2.99 6.58 -0.84 2.29 1.04 -1.26 -3.88 113.70 114.64 1jbi s SER 89 Ca 0.17 -3.09 -0.04 0.00 0.48 0.00 0.00 55.95 53.47 1jbi s SER 89 Cb 0.07 -2.12 -0.05 0.00 0.10 0.00 0.00 66.02 64.03 1jbi s SER 89 CO -0.03 -0.42 0.75 -1.14 0.98 0.00 0.00 173.24 173.38 1jbi n ARG 90 N 3.35 -1.75 -2.75 4.02 0.63 -1.26 -4.95 116.66 113.96 1jbi n ARG 90 Ca 0.17 0.88 -0.43 0.00 -0.92 0.00 0.00 57.85 57.55 1jbi n ARG 90 Cb 0.42 -5.21 -0.03 0.00 0.45 0.00 0.00 32.46 28.09 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 -3.26 2.98 -0.00 -0.14 -0.11 -1.01 -4.91 118.94 112.49 1jbi s TRP 91 Ca 0.31 0.69 0.00 0.00 1.22 0.00 0.00 56.10 58.31 1jbi s TRP 91 Cb -0.04 -3.92 0.00 0.00 -1.50 0.00 0.00 33.47 28.01 1jbi s TRP 91 CO 0.64 -1.00 1.40 0.43 -4.62 0.00 0.00 176.95 173.80 1jbi n SER 92 N 7.13 3.93 -3.34 5.86 7.64 -1.26 -2.29 113.62 131.29 1jbi n SER 92 Ca 0.08 -2.17 0.02 0.00 1.01 0.00 0.00 58.87 57.82 1jbi n SER 92 Cb 0.48 -0.75 -0.03 0.00 -1.01 0.00 0.00 64.21 62.91 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 -0.01 -2.49 0.35 -0.43 0.00 -1.26 -4.05 121.76 113.87 1jbi s ALA 93 Ca 0.00 1.96 0.04 0.00 0.00 0.00 0.00 51.96 53.96 1jbi s ALA 93 Cb 0.00 -2.09 -0.01 0.00 0.00 0.00 0.00 23.12 21.02 1jbi s ALA 93 CO 0.00 -1.16 0.14 0.43 0.00 0.00 0.00 175.76 175.17 1jbi n SER 94 N 5.35 0.97 -3.82 0.00 7.64 -0.24 -1.16 113.62 122.36 1jbi n SER 94 Ca -0.07 -2.91 -0.07 0.00 1.01 0.00 0.00 58.87 56.83 1jbi n SER 94 Cb 0.51 0.98 -0.02 0.00 -1.01 0.00 0.00 64.21 64.67 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 -2.94 -0.20 -0.05 1.43 -0.71 0.77 -0.78 117.98 115.49 1jbi s PHE 95 Ca 0.20 -0.23 -0.03 0.00 -1.04 0.00 0.00 56.93 55.84 1jbi s PHE 95 Cb 0.01 0.69 0.03 0.00 -1.21 0.00 0.00 43.02 42.54 1jbi s PHE 95 CO 0.14 -1.17 0.11 -0.08 -1.34 0.00 0.00 175.22 172.89 1jbi s THR 96 N -3.83 -0.03 0.24 -4.49 -1.32 0.02 -0.21 115.64 106.01 1jbi s THR 96 Ca 0.11 0.12 0.07 0.00 -1.21 0.00 0.00 61.69 60.78 1jbi s THR 96 Cb -0.05 -0.18 -0.04 0.00 -1.51 0.00 0.00 72.50 70.72 1jbi s THR 96 CO 0.05 0.05 0.15 0.54 -2.21 0.00 0.00 174.62 173.21 1jbi s VAL 97 N 0.74 4.30 0.36 5.08 0.11 -1.26 -0.89 120.40 128.84 1jbi s VAL 97 Ca -0.06 -1.42 -0.07 0.00 -2.93 0.00 0.00 61.98 57.51 1jbi s VAL 97 Cb -0.08 -3.30 0.02 0.00 -1.53 0.00 0.00 36.38 31.50 1jbi s VAL 97 CO -0.03 -0.31 0.58 0.42 -3.33 0.00 0.00 175.10 172.43 1jbi s THR 98 N -2.08 0.00 0.74 5.04 -4.23 0.44 -4.97 115.64 110.59 1jbi s THR 98 Ca 0.32 -1.40 -0.11 0.00 -1.18 0.00 0.00 61.69 59.32 1jbi s THR 98 Cb -0.08 -2.72 0.04 0.00 1.34 0.00 0.00 72.50 71.08 1jbi s THR 98 CO 0.24 0.00 1.08 -0.76 -0.54 0.00 0.00 174.62 174.63 1jbi s LEU 99 N -3.18 2.92 0.00 4.79 1.43 -1.26 -0.26 118.68 123.12 1jbi s LEU 99 Ca 0.26 1.55 0.32 0.00 -1.03 0.00 0.00 54.13 55.22 1jbi s LEU 99 Cb -0.02 -4.31 1.83 0.00 0.03 0.00 0.00 46.19 43.73 1jbi s LEU 99 CO 0.18 -1.73 2.19 1.21 0.23 0.00 0.00 176.35 178.42