#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sj6 s SER 2 N 0.00 5.36 0.37 6.12 0.15 -1.26 -5.09 113.70 119.36 1sj6 s SER 2 Ca 0.00 1.10 -0.06 0.00 0.70 0.00 0.00 55.95 57.69 1sj6 s SER 2 Cb 0.00 -1.88 0.03 0.00 -1.71 0.00 0.00 66.02 62.46 1sj6 s SER 2 CO 0.00 -1.39 0.60 0.61 1.20 0.00 0.00 173.24 174.26 1sj6 n GLY 3 N -3.03 1.71 3.06 9.45 0.00 -1.26 -4.94 105.19 110.17 1sj6 n GLY 3 Ca 0.07 -1.50 -0.13 0.00 0.00 0.00 0.00 46.02 44.46 1sj6 n GLY 3 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1sj6 s LEU 4 N 0.00 0.57 -1.12 0.99 1.02 -1.26 -4.38 118.68 114.50 1sj6 s LEU 4 Ca 0.25 0.50 -0.12 0.00 0.02 0.00 0.00 54.13 54.78 1sj6 s LEU 4 Cb -0.02 0.72 0.22 0.00 0.02 0.00 0.00 46.19 47.13 1sj6 s LEU 4 CO 0.18 -0.15 1.22 -0.13 0.02 0.00 0.00 176.35 177.50 1sj6 s ARG 5 N 1.03 4.08 -0.42 1.70 0.52 -0.24 0.11 118.95 125.73 1sj6 s ARG 5 Ca -0.07 -2.82 -0.29 0.00 -0.52 0.00 0.00 55.73 52.03 1sj6 s ARG 5 Cb -0.09 -4.78 0.03 0.00 0.52 0.00 0.00 34.95 30.63 1sj6 s ARG 5 CO -0.07 -1.49 1.10 0.08 0.02 0.00 0.00 175.30 174.94 1sj6 s VAL 6 N 0.24 4.33 0.29 3.52 1.01 -1.14 -2.95 120.40 125.70 1sj6 s VAL 6 Ca 0.35 1.38 -0.28 0.00 0.00 0.00 0.00 61.98 63.43 1sj6 s VAL 6 Cb -0.07 -4.53 -0.09 0.00 0.00 0.00 0.00 36.38 31.69 1sj6 s VAL 6 CO -0.05 -0.82 0.94 -0.31 0.00 0.00 0.00 175.10 174.87 1sj6 s TYR 7 N 4.14 3.82 0.34 5.22 2.02 -0.83 0.42 117.35 132.47 1sj6 s TYR 7 Ca 0.46 1.84 -0.09 0.00 -0.37 0.00 0.00 57.07 58.91 1sj6 s TYR 7 Cb -0.09 -2.95 0.02 0.00 -0.40 0.00 0.00 41.96 38.54 1sj6 s TYR 7 CO 0.26 0.30 0.58 0.45 -1.57 0.00 0.00 175.55 175.57 1sj6 s SER 8 N -1.42 0.41 -0.30 2.29 0.15 -1.11 -2.99 113.70 110.72 1sj6 s SER 8 Ca 0.46 -1.25 0.01 0.00 0.70 0.00 0.00 55.95 55.88 1sj6 s SER 8 Cb -0.22 0.71 0.09 0.00 -1.71 0.00 0.00 66.02 64.89 1sj6 s SER 8 CO 0.27 -1.39 0.05 0.28 1.20 0.00 0.00 173.24 173.66 1sj6 s THR 9 N -3.05 1.44 0.40 6.45 -1.32 -1.26 -2.27 115.64 116.04 1sj6 s THR 9 Ca 0.24 -1.64 0.12 0.00 -1.21 0.00 0.00 61.69 59.20 1sj6 s THR 9 Cb -0.02 -2.00 0.33 0.00 -1.51 0.00 0.00 72.50 69.30 1sj6 s THR 9 CO 0.15 -0.52 1.94 -1.28 -2.21 0.00 0.00 174.62 172.69 1sj6 h SER 10 N 7.91 0.49 -3.08 8.08 0.87 -1.92 -3.11 113.55 122.80 1sj6 h SER 10 Ca -0.11 0.02 -0.78 0.00 -1.23 0.00 0.00 61.79 59.68 1sj6 h SER 10 Cb 1.03 -0.08 -0.30 0.00 -0.44 0.00 0.00 62.40 62.61 1sj6 h SER 10 CO 0.47 0.28 0.51 0.52 -0.53 0.00 0.00 176.83 178.08 1sj6 n VAL 11 N -4.49 4.70 -1.73 2.23 0.31 -1.26 -5.04 118.33 113.06 1sj6 n VAL 11 Ca 0.13 -5.66 -0.42 0.00 -0.01 0.00 0.00 64.34 58.38 1sj6 n VAL 11 Cb 0.41 -2.25 -0.03 0.00 -0.91 0.00 0.00 33.84 31.06 1sj6 n VAL 11 CO 0.00 0.00 0.00 0.35 -1.32 0.00 0.00 176.83 175.86 1sj6 n THR 12 N 1.76 0.31 -0.03 2.52 -2.24 -1.18 -4.90 114.28 110.53 1sj6 n THR 12 Ca 0.25 -0.08 -0.02 0.00 -2.27 0.00 0.00 64.05 61.94 1sj6 n THR 12 Cb 0.36 -1.97 -0.05 0.00 -2.10 0.00 0.00 70.33 66.56 1sj6 n THR 12 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1sj6 n GLY 13 N 3.41 -0.31 2.36 3.38 0.00 -1.26 -5.05 105.19 107.72 1sj6 n GLY 13 Ca 0.14 -0.12 -0.15 0.00 0.00 0.00 0.00 46.02 45.89 1sj6 n GLY 13 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1sj6 n SER 14 N -2.13 0.61 -0.00 1.61 7.64 -1.26 -5.03 113.62 115.05 1sj6 n SER 14 Ca -0.08 -1.58 0.04 0.00 1.01 0.00 0.00 58.87 58.26 1sj6 n SER 14 Cb 0.60 -0.46 -0.06 0.00 -1.01 0.00 0.00 64.21 63.28 1sj6 n SER 14 CO 0.00 0.00 0.00 -1.14 -3.01 0.00 0.00 175.04 170.89 1sj6 n ARG 15 N -2.29 2.62 -0.11 1.43 0.63 -1.26 -4.40 116.66 113.28 1sj6 n ARG 15 Ca 0.10 -0.03 -0.12 0.00 -0.92 0.00 0.00 57.85 56.88 1sj6 n ARG 15 Cb 0.36 -1.03 -0.15 0.00 0.45 0.00 0.00 32.46 32.09 1sj6 n ARG 15 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51 1sj6 n GLU 16 N -1.44 0.70 0.13 -0.14 1.02 -1.26 -4.35 120.64 115.30 1sj6 n GLU 16 Ca 0.00 0.04 0.01 0.00 -0.02 0.00 0.00 57.16 57.19 1sj6 n GLU 16 Cb 0.17 -1.52 0.32 0.00 -0.02 0.00 0.00 31.44 30.39 1sj6 n GLU 16 CO 0.00 0.00 0.00 0.82 1.18 0.00 0.00 177.13 179.13 1sj6 h ILE 17 N 0.00 1.26 -0.78 -3.67 2.04 -1.99 -2.05 117.51 112.31 1sj6 h ILE 17 Ca -0.55 -1.22 -0.02 0.00 1.00 0.00 0.00 64.86 64.07 1sj6 h ILE 17 Cb 2.14 1.54 -0.04 0.00 -0.74 0.00 0.00 36.82 39.72 1sj6 h ILE 17 CO -0.01 0.36 0.42 0.11 0.00 0.00 0.00 178.15 179.03 1sj6 h LYS 18 N 0.14 1.08 0.00 2.37 1.57 -1.77 -2.37 116.57 117.60 1sj6 h LYS 18 Ca 0.02 -0.13 -0.21 0.00 -1.87 0.00 0.00 60.65 58.46 1sj6 h LYS 18 Cb 0.63 -0.21 -0.03 0.00 0.08 0.00 0.00 32.23 32.70 1sj6 h LYS 18 CO 0.05 0.80 -0.99 0.77 -0.57 0.00 0.00 179.45 179.51 1sj6 h SER 19 N 1.09 0.00 -0.92 0.86 0.02 -1.70 -2.74 113.55 110.15 1sj6 h SER 19 Ca 0.27 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 61.21 1sj6 h SER 19 Cb 0.04 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 62.54 1sj6 h SER 19 CO -0.04 0.99 0.53 1.56 -1.14 0.00 0.00 176.83 178.73 1sj6 h GLN 20 N 0.00 1.26 0.02 3.45 7.50 -0.89 0.91 115.11 127.36 1sj6 h GLN 20 Ca -0.01 -0.13 -0.23 0.00 0.50 0.00 0.00 58.65 58.78 1sj6 h GLN 20 Cb 1.76 -0.26 -0.03 0.00 0.05 0.00 0.00 27.48 29.01 1sj6 h GLN 20 CO 0.13 0.90 -1.14 -0.56 -1.50 0.00 0.00 178.83 176.66 1sj6 h GLN 21 N 1.27 0.04 -0.26 1.46 3.07 -1.51 -3.14 115.11 116.04 1sj6 h GLN 21 Ca 0.33 -0.06 -0.16 0.00 0.09 0.00 0.00 58.65 58.84 1sj6 h GLN 21 Cb -0.02 0.02 -0.01 0.00 0.08 0.00 0.00 27.48 27.56 1sj6 h GLN 21 CO -0.06 0.96 -0.48 0.66 0.09 0.00 0.00 178.83 180.01 1sj6 h SER 22 N 0.01 0.76 0.33 0.06 4.64 -1.15 -2.12 113.55 116.07 1sj6 h SER 22 Ca -0.07 -0.38 -0.02 0.00 -0.47 0.00 0.00 61.79 60.86 1sj6 h SER 22 Cb 1.83 -0.22 0.00 0.00 -0.31 0.00 0.00 62.40 63.71 1sj6 h SER 22 CO 0.13 1.11 -0.16 -0.08 -0.87 0.00 0.00 176.83 176.97 1sj6 h GLU 23 N 0.55 -0.43 -0.53 4.77 4.57 -0.91 -2.27 114.58 120.33 1sj6 h GLU 23 Ca 0.03 0.03 0.06 0.00 -1.18 0.00 0.00 59.36 58.29 1sj6 h GLU 23 Cb 1.03 0.10 -0.05 0.00 -0.16 0.00 0.00 28.75 29.67 1sj6 h GLU 23 CO 0.10 -0.11 0.25 0.28 -1.18 0.00 0.00 179.01 178.34 1sj6 h VAL 24 N -0.78 0.91 0.00 0.32 2.07 -1.61 -0.57 116.25 116.58 1sj6 h VAL 24 Ca -0.05 -0.16 -0.00 0.00 0.82 0.00 0.00 66.70 67.31 1sj6 h VAL 24 Cb 0.51 0.40 -0.00 0.00 -1.52 0.00 0.00 31.29 30.68 1sj6 h VAL 24 CO 0.07 0.09 -0.02 0.71 0.02 0.00 0.00 177.57 178.44 1sj6 h THR 25 N 0.47 0.90 -0.10 2.57 1.35 -1.40 -1.49 112.91 115.21 1sj6 h THR 25 Ca 0.24 -0.07 -0.15 0.00 -0.55 0.00 0.00 66.41 65.88 1sj6 h THR 25 Cb 0.19 1.04 0.01 0.00 -1.73 0.00 0.00 68.15 67.66 1sj6 h THR 25 CO -0.19 0.02 -0.53 -0.09 -0.25 0.00 0.00 175.52 174.47 1sj6 h ARG 26 N 0.00 0.54 0.49 4.72 2.43 -0.51 -1.58 114.38 120.48 1sj6 h ARG 26 Ca -0.00 -0.45 -0.02 0.00 -0.81 0.00 0.00 59.98 58.70 1sj6 h ARG 26 Cb 0.04 0.09 0.00 0.00 -0.42 0.00 0.00 29.97 29.69 1sj6 h ARG 26 CO 0.00 1.07 -0.24 0.82 -1.51 0.00 0.00 179.97 180.12 1sj6 h ILE 27 N 0.15 0.41 -0.43 1.20 1.08 -0.76 0.13 117.51 119.28 1sj6 h ILE 27 Ca -0.04 -0.39 0.02 0.00 -0.39 0.00 0.00 64.86 64.07 1sj6 h ILE 27 Cb 1.18 0.56 -0.03 0.00 -3.07 0.00 0.00 36.82 35.46 1sj6 h ILE 27 CO 0.11 0.05 0.25 -0.07 -0.69 0.00 0.00 178.15 177.80 1sj6 h LEU 28 N -0.93 0.39 -0.12 1.44 3.38 -1.42 -1.69 115.31 116.37 1sj6 h LEU 28 Ca -0.07 0.01 -0.00 0.00 0.09 0.00 0.00 57.88 57.91 1sj6 h LEU 28 Cb 0.60 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 41.27 1sj6 h LEU 28 CO 0.11 0.28 0.06 -0.78 0.09 0.00 0.00 178.44 178.20 1sj6 h ASP 29 N 0.50 0.15 -0.19 -0.43 1.82 -1.31 -2.39 116.42 114.58 1sj6 h ASP 29 Ca 0.18 -0.11 0.05 0.00 -0.39 0.00 0.00 57.03 56.76 1sj6 h ASP 29 Cb 0.03 -0.04 -0.01 0.00 0.68 0.00 0.00 39.33 39.99 1sj6 h ASP 29 CO -0.09 0.22 0.15 1.23 -1.61 0.00 0.00 179.24 179.14 1sj6 h GLY 30 N 0.07 0.00 1.39 -0.78 0.00 -0.49 0.18 103.07 103.45 1sj6 h GLY 30 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.37 1sj6 h GLY 30 CO -0.01 0.00 -0.15 0.28 0.00 0.00 0.00 176.54 176.67 1sj6 n LYS 31 N -4.29 0.25 -3.39 4.80 5.02 -0.66 -4.94 118.16 114.96 1sj6 n LYS 31 Ca 0.01 -0.07 -0.18 0.00 -2.02 0.00 0.00 58.31 56.05 1sj6 n LYS 31 Cb 0.28 -1.50 0.08 0.00 -0.02 0.00 0.00 35.03 33.87 1sj6 n LYS 31 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 1sj6 n ARG 32 N -1.31 -6.60 -2.86 1.97 1.74 0.64 -5.00 116.66 105.25 1sj6 n ARG 32 Ca 0.10 0.77 -0.27 0.00 -0.77 0.00 0.00 57.85 57.67 1sj6 n ARG 32 Cb 0.31 -5.58 -0.01 0.00 -1.02 0.00 0.00 32.46 26.17 1sj6 n ARG 32 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 1sj6 s ILE 33 N -3.31 4.95 -0.91 0.55 1.01 -1.07 -5.00 121.20 117.42 1sj6 s ILE 33 Ca 0.24 0.09 -0.02 0.00 0.00 0.00 0.00 60.65 60.96 1sj6 s ILE 33 Cb -0.11 -3.84 0.30 0.00 0.01 0.00 0.00 42.46 38.82 1sj6 s ILE 33 CO 0.66 -0.72 2.04 0.00 0.00 0.00 0.00 174.94 176.92 1sj6 n GLN 34 N -1.98 3.78 -2.71 2.79 1.13 -1.26 -4.90 117.38 114.23 1sj6 n GLN 34 Ca -0.01 -3.82 -0.28 0.00 -1.94 0.00 0.00 57.00 50.95 1sj6 n GLN 34 Cb 0.55 -2.35 -0.01 0.00 0.11 0.00 0.00 30.24 28.54 1sj6 n GLN 34 CO 0.00 0.00 0.00 1.52 -1.44 0.00 0.00 177.06 177.14 1sj6 s TYR 35 N -3.81 3.54 0.59 1.08 1.13 -1.26 -4.32 117.35 114.31 1sj6 s TYR 35 Ca 0.48 0.84 0.09 0.00 -1.41 0.00 0.00 57.07 57.08 1sj6 s TYR 35 Cb 0.33 -2.31 0.09 0.00 -1.10 0.00 0.00 41.96 38.97 1sj6 s TYR 35 CO -0.28 -0.23 0.78 0.94 -2.51 0.00 0.00 175.55 174.26 1sj6 n GLN 36 N -2.04 0.60 -3.36 -3.49 -0.06 0.31 -4.86 117.38 104.49 1sj6 n GLN 36 Ca 0.01 -3.21 -0.25 0.00 -2.00 0.00 0.00 57.00 51.54 1sj6 n GLN 36 Cb 0.55 -0.19 -0.10 0.00 -4.06 0.00 0.00 30.24 26.44 1sj6 n GLN 36 CO 0.00 0.00 0.00 -1.17 -0.20 0.00 0.00 177.06 175.69 1sj6 s LEU 37 N 0.00 0.94 -1.30 1.69 0.20 -1.26 -2.90 118.68 116.06 1sj6 s LEU 37 Ca 0.59 -2.61 -0.18 0.00 0.69 0.00 0.00 54.13 52.63 1sj6 s LEU 37 Cb -0.05 -0.16 0.06 0.00 -0.43 0.00 0.00 46.19 45.61 1sj6 s LEU 37 CO 0.38 -0.21 1.79 1.33 -0.29 0.00 0.00 176.35 179.35 1sj6 n VAL 38 N 3.29 3.76 -2.58 1.68 0.24 0.17 -4.89 118.33 120.01 1sj6 n VAL 38 Ca 0.23 -3.88 -0.43 0.00 -2.04 0.00 0.00 64.34 58.22 1sj6 n VAL 38 Cb 0.45 -2.35 -0.02 0.00 -1.47 0.00 0.00 33.84 30.45 1sj6 n VAL 38 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 1sj6 s ASP 39 N 4.32 6.81 0.48 -1.34 -1.08 -1.26 -3.25 116.67 121.35 1sj6 s ASP 39 Ca 0.55 0.97 0.27 0.00 -0.52 0.00 0.00 52.55 53.82 1sj6 s ASP 39 Cb 0.04 -2.54 0.97 0.00 -1.46 0.00 0.00 42.92 39.93 1sj6 s ASP 39 CO 0.07 -1.01 1.84 0.16 0.52 0.00 0.00 175.17 176.75 1sj6 h ILE 40 N 5.89 0.28 -0.21 4.11 3.07 -1.76 -3.04 117.51 125.85 1sj6 h ILE 40 Ca -0.22 -0.93 0.06 0.00 1.55 0.00 0.00 64.86 65.32 1sj6 h ILE 40 Cb 1.07 1.73 -0.01 0.00 -0.27 0.00 0.00 36.82 39.34 1sj6 h ILE 40 CO 1.05 0.12 0.18 -1.28 -1.05 0.00 0.00 178.15 177.17 1sj6 h SER 41 N 0.00 0.00 0.17 2.16 0.87 -1.91 -2.99 113.55 111.86 1sj6 h SER 41 Ca -0.00 0.00 -0.01 0.00 -1.23 0.00 0.00 61.79 60.55 1sj6 h SER 41 Cb 0.72 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.68 1sj6 h SER 41 CO 0.02 0.00 -0.08 -0.61 -0.53 0.00 0.00 176.83 175.62 1sj6 h GLN 42 N 0.00 -0.22 -5.59 2.24 4.15 -1.88 -3.44 115.11 110.37 1sj6 h GLN 42 Ca 0.10 0.01 -0.65 0.00 0.77 0.00 0.00 58.65 58.89 1sj6 h GLN 42 Cb 0.46 0.05 -0.13 0.00 0.21 0.00 0.00 27.48 28.07 1sj6 h GLN 42 CO -0.00 -0.15 -0.56 -0.51 -1.93 0.00 0.00 178.83 175.68 1sj6 s ASP 43 N -2.54 5.70 0.54 -0.69 1.11 -1.13 -4.98 116.67 114.69 1sj6 s ASP 43 Ca -0.03 0.20 0.36 0.00 0.18 0.00 0.00 52.55 53.26 1sj6 s ASP 43 Cb 0.00 -1.84 1.74 0.00 1.07 0.00 0.00 42.92 43.89 1sj6 s ASP 43 CO 0.10 0.30 2.08 -1.13 1.18 0.00 0.00 175.17 177.70 1sj6 h ASN 44 N 5.78 0.00 0.03 0.27 -1.24 -1.85 -2.48 115.58 116.09 1sj6 h ASN 44 Ca -0.46 0.00 -0.21 0.00 0.71 0.00 0.00 56.30 56.34 1sj6 h ASN 44 Cb 1.19 0.00 0.00 0.00 0.73 0.00 0.00 38.32 40.25 1sj6 h ASN 44 CO 0.62 0.00 -0.78 0.00 -1.29 0.00 0.00 177.43 175.98 1sj6 h ALA 45 N 2.03 0.41 -0.28 1.57 0.00 -1.94 -3.09 119.26 117.96 1sj6 h ALA 45 Ca 0.00 -0.61 0.06 0.00 0.00 0.00 0.00 54.91 54.36 1sj6 h ALA 45 Cb 0.24 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1sj6 h ALA 45 CO 0.00 0.72 0.20 -0.07 0.00 0.00 0.00 179.25 180.10 1sj6 h LEU 46 N 0.42 0.09 -0.18 0.00 3.38 -1.70 0.22 115.31 117.54 1sj6 h LEU 46 Ca -0.05 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.89 1sj6 h LEU 46 Cb 1.39 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 42.12 1sj6 h LEU 46 CO 0.15 0.06 -0.02 0.03 0.09 0.00 0.00 178.44 178.75 1sj6 h ARG 47 N 0.10 0.33 -0.01 1.13 3.08 -1.62 0.39 114.38 117.78 1sj6 h ARG 47 Ca 0.13 -0.11 0.00 0.00 0.07 0.00 0.00 59.98 60.06 1sj6 h ARG 47 Cb 0.39 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.41 1sj6 h ARG 47 CO -0.01 0.56 0.00 -3.47 -1.07 0.00 0.00 179.97 175.98 1sj6 n ASP 48 N -4.69 0.72 -0.09 7.04 2.03 -0.65 -2.62 116.55 118.28 1sj6 n ASP 48 Ca -0.05 -1.26 -0.08 0.00 0.52 0.00 0.00 54.79 53.92 1sj6 n ASP 48 Cb 0.24 -0.00 -0.16 0.00 -0.72 0.00 0.00 41.12 40.48 1sj6 n ASP 48 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 1sj6 n GLU 49 N -0.43 0.74 0.08 -0.67 4.71 0.69 -4.19 120.64 121.57 1sj6 n GLU 49 Ca 0.21 -0.02 -0.22 0.00 -0.01 0.00 0.00 57.16 57.12 1sj6 n GLU 49 Cb 0.22 -1.51 -0.15 0.00 -1.01 0.00 0.00 31.44 29.00 1sj6 n GLU 49 CO 0.00 0.00 0.00 1.98 0.09 0.00 0.00 177.13 179.20 1sj6 h MET 50 N 0.00 0.39 -0.03 3.49 4.05 -0.93 -2.83 114.93 119.06 1sj6 h MET 50 Ca -0.50 -0.67 0.01 0.00 -0.28 0.00 0.00 59.70 58.26 1sj6 h MET 50 Cb 2.15 0.25 -0.00 0.00 -0.80 0.00 0.00 31.60 33.19 1sj6 h MET 50 CO 0.03 1.31 0.02 0.00 0.23 0.00 0.00 176.91 178.50 1sj6 h ARG 51 N 0.11 0.00 0.00 0.39 -0.00 -1.73 0.24 114.38 113.39 1sj6 h ARG 51 Ca -0.33 0.00 -0.05 0.00 -0.50 0.00 0.00 59.98 59.09 1sj6 h ARG 51 Cb 2.10 0.00 -0.01 0.00 0.00 0.00 0.00 29.97 32.06 1sj6 h ARG 51 CO 0.18 0.00 -0.46 0.00 0.00 0.00 0.00 179.97 179.69 1sj6 h ALA 52 N 1.98 0.06 -0.17 0.04 0.00 -1.73 -2.75 119.26 116.70 1sj6 h ALA 52 Ca 0.01 -0.54 0.05 0.00 0.00 0.00 0.00 54.91 54.43 1sj6 h ALA 52 Cb 0.06 0.34 -0.01 0.00 0.00 0.00 0.00 17.79 18.18 1sj6 h ALA 52 CO -0.00 0.33 0.12 -0.07 0.00 0.00 0.00 179.25 179.63 1sj6 h LEU 53 N -1.00 0.01 -0.02 0.00 3.38 -1.42 0.11 115.31 116.37 1sj6 h LEU 53 Ca -0.08 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.89 1sj6 h LEU 53 Cb 0.65 -0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.40 1sj6 h LEU 53 CO -0.05 0.01 0.00 0.00 0.09 0.00 0.00 178.44 178.49 1sj6 n ALA 54 N -2.57 2.21 -3.50 1.53 0.00 0.84 -4.87 120.51 114.16 1sj6 n ALA 54 Ca 0.01 -0.08 -0.20 0.00 0.00 0.00 0.00 53.44 53.18 1sj6 n ALA 54 Cb 0.24 -1.44 0.09 0.00 0.00 0.00 0.00 19.45 18.34 1sj6 n ALA 54 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1sj6 n GLY 55 N 1.23 -0.44 0.00 0.00 0.00 0.40 -4.97 105.19 101.40 1sj6 n GLY 55 Ca 0.06 0.16 0.00 0.00 0.00 0.00 0.00 46.02 46.25 1sj6 n GLY 55 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1sj6 n ASN 56 N -3.09 0.00 -1.21 1.61 6.94 -1.04 -5.03 115.26 113.45 1sj6 n ASN 56 Ca -0.17 0.00 -0.03 0.00 -0.02 0.00 0.00 54.58 54.36 1sj6 n ASN 56 Cb 0.63 0.00 0.09 0.00 -2.36 0.00 0.00 39.78 38.14 1sj6 n ASN 56 CO 0.00 0.00 0.00 -0.81 -1.03 0.00 0.00 177.26 175.42 1sj6 n PRO 57 N 0.00 1.79 0.00 -0.53 -0.05 -1.25 -3.37 135.00 131.58 1sj6 n PRO 57 Ca 0.00 -1.01 0.00 0.00 -0.05 0.00 0.00 63.50 62.44 1sj6 n PRO 57 Cb 0.00 -1.54 0.00 0.00 -0.05 0.00 0.00 33.50 31.91 1sj6 n PRO 57 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 175.50 177.08 1sj6 n LYS 58 N 0.07 0.15 0.00 0.54 5.02 -1.26 -5.08 118.16 117.60 1sj6 n LYS 58 Ca 0.15 -0.50 0.00 0.00 -2.02 0.00 0.00 58.31 55.94 1sj6 n LYS 58 Cb 0.75 -0.75 0.00 0.00 -0.02 0.00 0.00 35.03 35.00 1sj6 n LYS 58 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1sj6 n ALA 59 N -0.08 0.00 -2.58 7.82 0.00 -1.22 -5.08 120.51 119.37 1sj6 n ALA 59 Ca 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.35 1sj6 n ALA 59 Cb 0.20 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.58 1sj6 n ALA 59 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1sj6 s THR 60 N -0.26 0.10 0.17 0.00 -4.23 -1.26 -5.08 115.64 105.09 1sj6 s THR 60 Ca 0.00 -1.41 -0.27 0.00 -1.18 0.00 0.00 61.69 58.84 1sj6 s THR 60 Cb 0.00 -1.71 0.02 0.00 1.34 0.00 0.00 72.50 72.15 1sj6 s THR 60 CO 0.00 -0.44 1.55 1.55 -0.54 0.00 0.00 174.62 176.74 1sj6 h PRO 61 N 2.66 -0.10 -5.89 3.99 0.13 -1.90 -3.36 132.00 127.54 1sj6 h PRO 61 Ca -0.33 0.01 -0.50 0.00 -0.87 0.00 0.00 66.00 64.31 1sj6 h PRO 61 Cb 1.21 0.02 -0.02 0.00 0.13 0.00 0.00 31.00 32.35 1sj6 h PRO 61 CO 0.52 -0.07 1.45 -1.25 -0.23 0.00 0.00 178.00 178.43 1sj6 s PRO 62 N -5.70 2.56 -0.21 1.56 0.04 -1.16 -2.77 135.00 129.31 1sj6 s PRO 62 Ca -0.13 1.09 -0.04 0.00 0.04 0.00 0.00 61.00 61.96 1sj6 s PRO 62 Cb 0.13 -4.43 0.09 0.00 0.04 0.00 0.00 34.50 30.33 1sj6 s PRO 62 CO 0.65 -2.78 0.20 -0.65 0.04 0.00 0.00 177.00 174.46 1sj6 s GLN 63 N 7.26 0.19 -0.11 4.56 -1.52 -1.18 -3.78 119.66 125.07 1sj6 s GLN 63 Ca 0.82 0.07 -0.30 0.00 -1.95 0.00 0.00 55.36 54.00 1sj6 s GLN 63 Cb -0.17 -1.24 -0.01 0.00 -0.22 0.00 0.00 33.01 31.37 1sj6 s GLN 63 CO 0.25 -0.72 1.01 0.42 -0.25 0.00 0.00 175.29 176.00 1sj6 s ILE 64 N 2.29 4.77 -0.03 1.08 1.01 -1.12 -1.97 121.20 127.22 1sj6 s ILE 64 Ca 0.07 2.04 0.04 0.00 0.00 0.00 0.00 60.65 62.79 1sj6 s ILE 64 Cb -0.16 -4.31 -0.00 0.00 0.01 0.00 0.00 42.46 38.00 1sj6 s ILE 64 CO -0.16 -0.01 -0.15 -0.69 0.00 0.00 0.00 174.94 173.94 1sj6 s VAL 65 N 2.11 1.22 -1.25 2.92 1.01 -1.15 -2.63 120.40 122.62 1sj6 s VAL 65 Ca 0.48 -0.62 -0.07 0.00 0.00 0.00 0.00 61.98 61.78 1sj6 s VAL 65 Cb -0.18 -1.05 0.18 0.00 0.00 0.00 0.00 36.38 35.33 1sj6 s VAL 65 CO 0.17 0.35 1.99 -3.20 0.00 0.00 0.00 175.10 174.42 1sj6 n ASN 66 N 3.06 6.35 0.00 3.32 4.05 -1.15 -1.08 115.26 129.80 1sj6 n ASN 66 Ca -0.17 -3.19 0.00 0.00 0.45 0.00 0.00 54.58 51.66 1sj6 n ASN 66 Cb 0.54 -1.40 0.00 0.00 1.23 0.00 0.00 39.78 40.15 1sj6 n ASN 66 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 177.26 174.82 1sj6 n GLY 67 N 2.09 2.21 0.90 8.20 0.00 -1.26 -4.01 105.19 113.31 1sj6 n GLY 67 Ca 0.46 -0.40 -0.06 0.00 0.00 0.00 0.00 46.02 46.02 1sj6 n GLY 67 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1sj6 n ASP 68 N 3.48 -0.80 -4.26 1.61 -0.08 -1.26 -4.88 116.55 110.35 1sj6 n ASP 68 Ca 0.00 -1.74 -0.24 0.00 -1.51 0.00 0.00 54.79 51.30 1sj6 n ASP 68 Cb 0.00 0.24 -0.13 0.00 2.34 0.00 0.00 41.12 43.57 1sj6 n ASP 68 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1sj6 s GLN 69 N 0.00 1.17 -0.85 -0.67 0.00 -1.26 -5.08 119.66 112.98 1sj6 s GLN 69 Ca 0.00 -1.07 -0.25 0.00 -0.00 0.00 0.00 55.36 54.04 1sj6 s GLN 69 Cb 0.00 -1.37 0.04 0.00 0.00 0.00 0.00 33.01 31.67 1sj6 s GLN 69 CO 0.00 0.33 1.38 -0.47 0.00 0.00 0.00 175.29 176.52 1sj6 s TYR 70 N -1.05 2.35 -0.10 9.60 5.04 -1.26 -2.95 117.35 128.98 1sj6 s TYR 70 Ca 0.06 -0.32 -0.06 0.00 -2.44 0.00 0.00 57.07 54.31 1sj6 s TYR 70 Cb -0.10 -4.63 -0.05 0.00 0.35 0.00 0.00 41.96 37.54 1sj6 s TYR 70 CO 0.03 -2.02 0.17 0.00 -1.34 0.00 0.00 175.55 172.39 1sj6 n GLY 72 N 1.63 -0.77 0.00 0.00 0.00 -1.08 -5.05 105.19 99.92 1sj6 n GLY 72 Ca -0.02 -0.31 0.00 0.00 0.00 0.00 0.00 46.02 45.68 1sj6 n GLY 72 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1sj6 n ASP 73 N 0.00 0.00 0.09 1.61 8.00 -1.26 -2.80 116.55 122.18 1sj6 n ASP 73 Ca 0.00 -0.33 -0.13 0.00 0.71 0.00 0.00 54.79 55.04 1sj6 n ASP 73 Cb 0.00 0.00 -0.08 0.00 -0.02 0.00 0.00 41.12 41.02 1sj6 n ASP 73 CO 0.00 0.00 0.00 0.22 -0.39 0.00 0.00 177.20 177.03 1sj6 h TYR 74 N 0.33 -0.18 -0.02 1.24 5.03 -1.95 -2.23 116.97 119.19 1sj6 h TYR 74 Ca 0.00 -0.00 0.03 0.00 2.58 0.00 0.00 58.73 61.34 1sj6 h TYR 74 Cb 0.00 0.06 -0.06 0.00 1.55 0.00 0.00 36.73 38.28 1sj6 h TYR 74 CO 0.00 0.05 -0.38 1.49 -1.32 0.00 0.00 178.16 178.00 1sj6 h GLU 75 N -0.38 -0.50 0.24 1.82 4.22 -1.97 0.19 114.58 118.20 1sj6 h GLU 75 Ca -0.02 0.03 -0.01 0.00 0.08 0.00 0.00 59.36 59.45 1sj6 h GLU 75 Cb 0.30 0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.65 1sj6 h GLU 75 CO 0.03 -0.33 -0.27 -0.07 -2.18 0.00 0.00 179.01 176.19 1sj6 h LEU 76 N -0.52 -0.74 -0.43 1.64 4.07 -1.95 0.96 115.31 118.34 1sj6 h LEU 76 Ca 0.06 0.06 0.08 0.00 0.08 0.00 0.00 57.88 58.16 1sj6 h LEU 76 Cb 0.61 0.25 -0.09 0.00 1.08 0.00 0.00 40.66 42.51 1sj6 h LEU 76 CO -0.31 -0.34 -0.41 0.15 -1.08 0.00 0.00 178.44 176.45 1sj6 h PHE 77 N -0.51 -1.17 -0.26 1.13 3.04 -1.32 0.18 116.94 118.03 1sj6 h PHE 77 Ca -0.03 0.07 -0.02 0.00 3.98 0.00 0.00 57.97 61.97 1sj6 h PHE 77 Cb 0.45 0.57 -0.01 0.00 2.56 0.00 0.00 35.95 39.52 1sj6 h PHE 77 CO -0.19 -0.43 0.06 0.28 -2.02 0.00 0.00 178.31 176.02 1sj6 h VAL 78 N -0.29 1.13 0.00 1.41 2.07 -0.53 -0.47 116.25 119.57 1sj6 h VAL 78 Ca 0.15 -0.46 0.00 0.00 0.82 0.00 0.00 66.70 67.21 1sj6 h VAL 78 Cb 0.57 0.87 0.00 0.00 -1.52 0.00 0.00 31.29 31.21 1sj6 h VAL 78 CO -0.59 0.16 0.00 1.21 0.02 0.00 0.00 177.57 178.38 1sj6 n GLU 79 N -4.38 0.62 -0.11 1.57 2.13 0.33 -3.57 120.64 117.23 1sj6 n GLU 79 Ca 0.01 0.02 -0.19 0.00 0.66 0.00 0.00 57.16 57.65 1sj6 n GLU 79 Cb 0.16 -1.50 -0.08 0.00 0.27 0.00 0.00 31.44 30.30 1sj6 n GLU 79 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1sj6 n ALA 80 N -1.15 0.89 -0.18 4.31 0.00 0.17 -4.35 120.51 120.19 1sj6 n ALA 80 Ca 0.17 -0.75 0.23 0.00 0.00 0.00 0.00 53.44 53.08 1sj6 n ALA 80 Cb 0.16 -0.11 0.62 0.00 0.00 0.00 0.00 19.45 20.12 1sj6 n ALA 80 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1sj6 h VAL 81 N -1.00 0.64 -0.35 0.00 2.07 -1.59 1.05 116.25 117.07 1sj6 h VAL 81 Ca -0.35 -0.07 0.05 0.00 0.82 0.00 0.00 66.70 67.16 1sj6 h VAL 81 Cb 1.22 0.44 -0.04 0.00 -1.52 0.00 0.00 31.29 31.38 1sj6 h VAL 81 CO -0.21 0.03 0.09 1.05 0.02 0.00 0.00 177.57 178.55 1sj6 h GLU 82 N 0.19 0.21 -0.59 1.57 4.11 -1.76 -2.20 114.58 116.11 1sj6 h GLU 82 Ca 0.41 -0.01 0.00 0.00 0.07 0.00 0.00 59.36 59.83 1sj6 h GLU 82 Cb 1.33 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.54 1sj6 h GLU 82 CO -0.08 0.14 0.00 0.94 0.07 0.00 0.00 179.01 180.07 1sj6 n GLN 83 N -5.07 2.64 -1.25 1.06 7.27 -0.51 -4.91 117.38 116.61 1sj6 n GLN 83 Ca 0.01 -2.52 -0.05 0.00 0.07 0.00 0.00 57.00 54.51 1sj6 n GLN 83 Cb 0.15 -1.55 -0.02 0.00 2.41 0.00 0.00 30.24 31.23 1sj6 n GLN 83 CO 0.00 0.00 0.00 -1.71 0.07 0.00 0.00 177.06 175.42 1sj6 n ASN 84 N 1.61 -3.38 0.18 1.69 2.85 0.17 -4.91 115.26 113.48 1sj6 n ASN 84 Ca 0.23 0.10 0.12 0.00 -0.11 0.00 0.00 54.58 54.91 1sj6 n ASN 84 Cb 0.62 -1.47 0.11 0.00 1.24 0.00 0.00 39.78 40.28 1sj6 n ASN 84 CO 0.00 0.00 0.00 0.74 -2.11 0.00 0.00 177.26 175.89 1sj6 h THR 85 N 0.00 0.02 -0.60 -0.44 2.02 0.77 -3.37 112.91 111.31 1sj6 h THR 85 Ca -0.10 -1.04 0.19 0.00 0.77 0.00 0.00 66.41 66.23 1sj6 h THR 85 Cb 0.40 1.85 -0.11 0.00 -1.74 0.00 0.00 68.15 68.55 1sj6 h THR 85 CO 0.14 0.01 0.09 -0.11 0.37 0.00 0.00 175.52 176.02 1sj6 n LEU 86 N -2.97 -0.00 0.28 2.58 -0.00 -1.03 0.11 117.00 115.97 1sj6 n LEU 86 Ca 0.03 1.01 -0.16 0.00 -0.00 0.00 0.00 56.01 56.89 1sj6 n LEU 86 Cb 0.54 -0.40 -0.08 0.00 -0.00 0.00 0.00 43.42 43.48 1sj6 n LEU 86 CO 0.36 -1.05 0.66 -0.61 -0.00 0.00 0.00 177.39 176.75 1sj6 h GLN 87 N 0.00 -0.72 -0.48 1.96 4.15 -1.91 0.58 115.11 118.69 1sj6 h GLN 87 Ca 0.40 0.05 0.14 0.00 0.77 0.00 0.00 58.65 60.01 1sj6 h GLN 87 Cb 0.90 0.16 -0.02 0.00 0.21 0.00 0.00 27.48 28.73 1sj6 h GLN 87 CO -0.54 -0.48 0.74 1.49 -1.93 0.00 0.00 178.83 178.11 1sj6 h GLU 88 N -0.75 0.00 0.00 1.69 4.57 0.51 1.36 114.58 121.96 1sj6 h GLU 88 Ca -0.05 0.00 -0.21 0.00 -1.18 0.00 0.00 59.36 57.91 1sj6 h GLU 88 Cb 0.62 0.00 -0.04 0.00 -0.16 0.00 0.00 28.75 29.17 1sj6 h GLU 88 CO 0.04 0.00 -2.22 0.34 -1.18 0.00 0.00 179.01 176.00 1sj6 n PHE 89 N -3.26 0.00 -0.04 0.92 -0.00 -0.55 -3.92 117.46 110.62 1sj6 n PHE 89 Ca 0.10 0.00 -0.04 0.00 -0.00 0.00 0.00 57.45 57.51 1sj6 n PHE 89 Cb 0.92 -0.79 -0.01 0.00 -0.00 0.00 0.00 39.48 39.60 1sj6 n PHE 89 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.76 178.04 1sj6 n LEU 90 N -2.54 0.88 -0.60 -2.13 4.77 0.25 -4.72 117.00 112.92 1sj6 n LEU 90 Ca -0.21 0.15 0.12 0.00 -0.03 0.00 0.00 56.01 56.04 1sj6 n LEU 90 Cb 0.91 -0.61 0.17 0.00 -2.33 0.00 0.00 43.42 41.56 1sj6 n LEU 90 CO 0.44 -0.40 0.55 0.29 -1.33 0.00 0.00 177.39 176.94 1sj6 n LYS 91 N -3.39 1.58 -2.17 3.23 4.76 0.20 -4.95 118.16 117.42 1sj6 n LYS 91 Ca -0.06 -1.21 -0.09 0.00 -2.87 0.00 0.00 58.31 54.08 1sj6 n LYS 91 Cb 0.24 -1.47 -0.01 0.00 -1.84 0.00 0.00 35.03 31.94 1sj6 n LYS 91 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1sj6 n LEU 92 N 0.34 -0.78 -2.38 -0.35 7.99 0.40 0.25 117.00 122.48 1sj6 n LEU 92 Ca 0.13 0.27 -0.18 0.00 -0.01 0.00 0.00 56.01 56.22 1sj6 n LEU 92 Cb 0.47 -1.74 -0.01 0.00 -0.11 0.00 0.00 43.42 42.03 1sj6 n LEU 92 CO 0.22 -0.18 -0.23 0.00 -1.51 0.00 0.00 177.39 175.69 1sj6 n ALA 93 N -1.76 -0.66 -3.13 -1.18 0.00 -1.26 -1.10 120.51 111.42 1sj6 n ALA 93 Ca -0.10 0.15 -0.22 0.00 0.00 0.00 0.00 53.44 53.27 1sj6 n ALA 93 Cb 0.51 -1.94 0.05 0.00 0.00 0.00 0.00 19.45 18.07 1sj6 n ALA 93 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 1sj6 n LEU 94 N -2.91 -2.84 0.00 0.00 7.94 0.14 -5.12 117.00 114.21 1sj6 n LEU 94 Ca -0.21 -0.34 0.00 0.00 -1.11 0.00 0.00 56.01 54.35 1sj6 n LEU 94 Cb 0.66 -2.88 0.00 0.00 0.53 0.00 0.00 43.42 41.73 1sj6 n LEU 94 CO 0.25 0.33 0.01 -0.62 -1.11 0.00 0.00 177.39 176.24