#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1c15 s ASP 2 N 0.00 6.97 0.39 7.83 -4.77 -1.26 -4.96 116.67 120.88 1c15 s ASP 2 Ca 0.00 1.64 0.21 0.00 -3.30 0.00 0.00 52.55 51.10 1c15 s ASP 2 Cb 0.00 -2.52 0.70 0.00 -1.09 0.00 0.00 42.92 40.01 1c15 s ASP 2 CO 0.00 -0.29 1.73 0.00 0.70 0.00 0.00 175.17 177.32 1c15 h ALA 3 N 2.16 0.96 -0.98 2.11 0.00 -1.98 -3.16 119.26 118.38 1c15 h ALA 3 Ca -0.49 -0.29 0.09 0.00 0.00 0.00 0.00 54.91 54.23 1c15 h ALA 3 Cb 1.18 -0.05 -0.07 0.00 0.00 0.00 0.00 17.79 18.85 1c15 h ALA 3 CO 0.62 0.39 0.63 -0.22 0.00 0.00 0.00 179.25 180.67 1c15 h LYS 4 N 0.00 1.02 -0.61 0.00 3.64 -1.90 -0.88 116.57 117.84 1c15 h LYS 4 Ca -0.00 -0.06 -0.03 0.00 -1.27 0.00 0.00 60.65 59.29 1c15 h LYS 4 Cb 0.90 -0.23 -0.03 0.00 -0.41 0.00 0.00 32.23 32.46 1c15 h LYS 4 CO 0.04 0.68 0.28 0.00 -2.27 0.00 0.00 179.45 178.18 1c15 h ALA 5 N 1.51 1.34 -0.15 5.00 0.00 -1.49 -1.31 119.26 124.15 1c15 h ALA 5 Ca 0.45 -0.14 -0.12 0.00 0.00 0.00 0.00 54.91 55.10 1c15 h ALA 5 Cb 0.32 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 17.87 1c15 h ALA 5 CO -0.20 0.51 -0.37 -0.09 0.00 0.00 0.00 179.25 179.10 1c15 h ARG 6 N 0.87 0.51 0.00 0.00 2.43 -1.35 -3.06 114.38 113.78 1c15 h ARG 6 Ca 0.21 -0.35 -0.03 0.00 -0.81 0.00 0.00 59.98 59.00 1c15 h ARG 6 Cb 0.11 0.05 -0.00 0.00 -0.42 0.00 0.00 29.97 29.71 1c15 h ARG 6 CO -0.03 0.97 -0.13 -0.91 -1.51 0.00 0.00 179.97 178.37 1c15 h ASN 7 N 0.13 0.00 0.67 -3.80 4.21 -1.05 -2.99 115.58 112.76 1c15 h ASN 7 Ca -0.00 0.00 -0.03 0.00 1.21 0.00 0.00 56.30 57.47 1c15 h ASN 7 Cb 0.98 0.00 0.01 0.00 -1.12 0.00 0.00 38.32 38.19 1c15 h ASN 7 CO 0.08 0.13 -0.32 0.00 -1.29 0.00 0.00 177.43 176.03 1c15 h LEU 9 N -1.03 0.48 0.00 0.00 7.12 -1.56 0.65 115.31 120.96 1c15 h LEU 9 Ca -0.09 0.01 -0.01 0.00 0.13 0.00 0.00 57.88 57.92 1c15 h LEU 9 Cb 0.72 -0.09 -0.00 0.00 -0.53 0.00 0.00 40.66 40.76 1c15 h LEU 9 CO 0.15 0.29 -0.09 -0.07 -0.13 0.00 0.00 178.44 178.59 1c15 h LEU 10 N 0.53 0.00 -3.53 2.25 3.38 -1.36 -3.27 115.31 113.32 1c15 h LEU 10 Ca 0.31 0.00 -0.30 0.00 0.09 0.00 0.00 57.88 57.98 1c15 h LEU 10 Cb 0.49 0.00 -0.18 0.00 0.09 0.00 0.00 40.66 41.06 1c15 h LEU 10 CO -0.10 0.03 0.04 1.67 0.09 0.00 0.00 178.44 180.18 1c15 n GLN 11 N -3.08 2.09 -2.74 1.13 7.27 0.15 -4.58 117.38 117.61 1c15 n GLN 11 Ca 0.04 -3.25 -0.05 0.00 0.07 0.00 0.00 57.00 53.81 1c15 n GLN 11 Cb 0.55 -1.94 0.05 0.00 2.41 0.00 0.00 30.24 31.30 1c15 n GLN 11 CO 0.00 0.00 0.00 1.58 0.07 0.00 0.00 177.06 178.71 1c15 n HIS 12 N -1.09 0.78 0.04 3.69 -0.00 -0.62 -4.91 115.22 113.12 1c15 n HIS 12 Ca 0.41 -2.39 -0.15 0.00 0.46 0.00 0.00 57.72 56.05 1c15 n HIS 12 Cb 1.11 -0.08 -0.05 0.00 -0.12 0.00 0.00 29.99 30.85 1c15 n HIS 12 CO 0.00 0.00 0.00 -0.09 0.46 0.00 0.00 176.34 176.71 1c15 h ARG 13 N 2.65 0.54 -0.76 1.57 2.43 -1.81 -2.34 114.38 116.66 1c15 h ARG 13 Ca -0.15 -0.53 0.12 0.00 -0.81 0.00 0.00 59.98 58.60 1c15 h ARG 13 Cb 1.23 0.14 -0.05 0.00 -0.42 0.00 0.00 29.97 30.87 1c15 h ARG 13 CO 0.28 1.16 0.50 1.49 -1.51 0.00 0.00 179.97 181.89 1c15 h GLU 14 N 0.33 0.56 0.00 0.20 4.81 -1.98 0.39 114.58 118.89 1c15 h GLU 14 Ca -0.08 -0.03 -0.05 0.00 -0.13 0.00 0.00 59.36 59.07 1c15 h GLU 14 Cb 1.53 -0.13 -0.01 0.00 0.63 0.00 0.00 28.75 30.78 1c15 h GLU 14 CO 0.17 0.37 -0.44 0.00 -0.73 0.00 0.00 179.01 178.38 1c15 h ALA 15 N 1.63 0.06 -0.80 2.92 0.00 -1.96 -3.19 119.26 117.93 1c15 h ALA 15 Ca 0.36 -0.51 0.08 0.00 0.00 0.00 0.00 54.91 54.84 1c15 h ALA 15 Cb 0.61 0.33 -0.07 0.00 0.00 0.00 0.00 17.79 18.67 1c15 h ALA 15 CO -0.13 0.32 0.46 1.25 0.00 0.00 0.00 179.25 181.15 1c15 h LEU 16 N -1.00 0.67 -0.07 0.00 5.85 -1.33 0.57 115.31 120.00 1c15 h LEU 16 Ca -0.07 0.04 0.00 0.00 0.84 0.00 0.00 57.88 58.69 1c15 h LEU 16 Cb 0.61 -0.09 -0.00 0.00 0.37 0.00 0.00 40.66 41.54 1c15 h LEU 16 CO -0.04 0.40 0.04 -0.08 -0.34 0.00 0.00 178.44 178.42 1c15 h GLU 17 N 0.80 0.09 0.00 1.25 4.81 -0.40 0.55 114.58 121.68 1c15 h GLU 17 Ca 0.37 -0.01 -0.08 0.00 -0.13 0.00 0.00 59.36 59.51 1c15 h GLU 17 Cb 0.29 -0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.64 1c15 h GLU 17 CO -0.22 0.09 -0.39 -0.22 -0.73 0.00 0.00 179.01 177.54 1c15 h LYS 18 N 0.07 0.00 0.34 1.92 3.64 -1.40 -3.28 116.57 117.85 1c15 h LYS 18 Ca 0.03 0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.39 1c15 h LYS 18 Cb 0.02 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.84 1c15 h LYS 18 CO -0.01 0.39 -0.16 -0.44 -2.27 0.00 0.00 179.45 176.96 1c15 h ASP 19 N 0.00 -0.38 -3.23 4.20 3.32 0.66 -3.44 116.42 117.55 1c15 h ASP 19 Ca -0.00 -0.07 -0.51 0.00 0.02 0.00 0.00 57.03 56.47 1c15 h ASP 19 Cb 0.91 0.10 -0.40 0.00 0.22 0.00 0.00 39.33 40.16 1c15 h ASP 19 CO 0.05 0.08 -0.76 -0.63 -1.72 0.00 0.00 179.24 176.26 1c15 s ILE 20 N -3.30 0.41 0.30 0.35 1.01 0.14 -5.07 121.20 115.03 1c15 s ILE 20 Ca -0.09 -0.50 -0.28 0.00 0.00 0.00 0.00 60.65 59.79 1c15 s ILE 20 Cb 0.01 -0.95 -0.10 0.00 0.01 0.00 0.00 42.46 41.43 1c15 s ILE 20 CO 0.29 -0.23 0.96 -0.54 0.00 0.00 0.00 174.94 175.41 1c15 s LYS 21 N 1.91 4.66 -0.19 2.79 1.02 -1.24 -4.58 119.74 124.12 1c15 s LYS 21 Ca -0.00 1.42 -0.05 0.00 0.02 0.00 0.00 55.97 57.36 1c15 s LYS 21 Cb -0.17 -2.98 -0.05 0.00 -0.52 0.00 0.00 37.83 34.12 1c15 s LYS 21 CO -0.08 0.34 0.48 0.25 -0.92 0.00 0.00 175.35 175.41 1c15 n THR 22 N 0.89 0.00 -3.76 2.17 -2.24 -1.26 -4.79 114.28 105.29 1c15 n THR 22 Ca 0.01 -0.02 -0.08 0.00 -2.27 0.00 0.00 64.05 61.68 1c15 n THR 22 Cb 0.49 -0.07 -0.01 0.00 -2.10 0.00 0.00 70.33 68.64 1c15 n THR 22 CO 0.00 0.00 0.00 -0.24 -0.57 0.00 0.00 175.07 174.26 1c15 n SER 23 N 1.72 -1.15 -0.22 3.42 2.88 -1.26 -4.91 113.62 114.10 1c15 n SER 23 Ca 0.12 -2.20 0.13 0.00 -1.33 0.00 0.00 58.87 55.60 1c15 n SER 23 Cb 0.01 2.03 0.25 0.00 -0.75 0.00 0.00 64.21 65.75 1c15 n SER 23 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1c15 n TYR 24 N -0.38 0.52 0.19 0.66 9.36 -1.26 0.11 117.16 126.37 1c15 n TYR 24 Ca -0.02 0.78 -0.12 0.00 3.32 0.00 0.00 57.90 61.86 1c15 n TYR 24 Cb 0.40 -1.06 -0.07 0.00 -0.63 0.00 0.00 39.34 37.98 1c15 n TYR 24 CO 0.00 0.00 0.00 0.82 0.22 0.00 0.00 176.86 177.90 1c15 h ILE 25 N 0.00 0.00 -0.03 2.97 1.08 -1.95 0.43 117.51 120.00 1c15 h ILE 25 Ca 0.44 0.00 -0.25 0.00 -0.39 0.00 0.00 64.86 64.66 1c15 h ILE 25 Cb 1.02 0.00 0.02 0.00 -3.07 0.00 0.00 36.82 34.78 1c15 h ILE 25 CO -0.58 0.00 -0.97 0.24 -0.69 0.00 0.00 178.15 176.16 1c15 h MET 26 N -0.66 0.66 0.14 2.37 2.86 -1.18 -3.19 114.93 115.92 1c15 h MET 26 Ca -0.04 -0.67 -0.01 0.00 -2.06 0.00 0.00 59.70 56.93 1c15 h MET 26 Cb 0.58 0.18 -0.00 0.00 0.06 0.00 0.00 31.60 32.42 1c15 h MET 26 CO -0.05 1.26 -0.07 0.22 1.06 0.00 0.00 176.91 179.33 1c15 h ASP 27 N 0.39 -0.18 -0.83 1.22 1.82 0.85 -2.38 116.42 117.32 1c15 h ASP 27 Ca -0.10 0.01 0.14 0.00 -0.39 0.00 0.00 57.03 56.68 1c15 h ASP 27 Cb 1.61 0.05 -0.06 0.00 0.68 0.00 0.00 39.33 41.61 1c15 h ASP 27 CO 0.19 -0.12 0.54 -0.74 -1.61 0.00 0.00 179.24 177.50 1c15 h HIS 28 N -0.20 0.70 -0.18 0.28 2.76 -0.23 0.92 115.15 119.20 1c15 h HIS 28 Ca -0.02 0.02 -0.03 0.00 -2.20 0.00 0.00 60.37 58.14 1c15 h HIS 28 Cb 0.16 -0.22 -0.01 0.00 1.55 0.00 0.00 27.41 28.89 1c15 h HIS 28 CO -0.08 0.27 -0.05 0.52 -1.30 0.00 0.00 177.93 177.30 1c15 h MET 29 N 0.61 0.26 0.48 5.26 2.86 -1.42 0.13 114.93 123.11 1c15 h MET 29 Ca 0.41 -0.05 -0.02 0.00 -2.06 0.00 0.00 59.70 57.98 1c15 h MET 29 Cb 0.72 -0.04 0.00 0.00 0.06 0.00 0.00 31.60 32.34 1c15 h MET 29 CO -0.17 0.33 -0.23 0.82 1.06 0.00 0.00 176.91 178.73 1c15 h ILE 30 N 0.26 0.00 0.00 -1.22 1.08 -0.58 -2.89 117.51 114.15 1c15 h ILE 30 Ca 0.06 -0.02 0.00 0.00 -0.39 0.00 0.00 64.86 64.51 1c15 h ILE 30 Cb 0.26 0.00 0.00 0.00 -3.07 0.00 0.00 36.82 34.01 1c15 h ILE 30 CO 0.01 0.00 0.00 0.28 -0.69 0.00 0.00 178.15 177.75 1c15 h SER 31 N -0.66 0.00 -0.22 1.72 0.02 -1.54 -2.67 113.55 110.21 1c15 h SER 31 Ca -0.07 0.00 0.06 0.00 -0.84 0.00 0.00 61.79 60.95 1c15 h SER 31 Cb 0.49 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.02 1c15 h SER 31 CO 0.11 0.00 0.29 0.44 -1.14 0.00 0.00 176.83 176.53 1c15 h ASP 32 N 0.00 0.00 0.00 3.07 5.19 -0.52 -3.44 116.42 120.72 1c15 h ASP 32 Ca 0.00 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.41 1c15 h ASP 32 Cb 0.40 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.91 1c15 h ASP 32 CO 0.00 0.00 0.00 0.61 -3.12 0.00 0.00 179.24 176.73 1c15 n GLY 33 N -1.38 0.98 0.19 2.75 0.00 -1.09 -5.02 105.19 101.60 1c15 n GLY 33 Ca 0.03 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.93 1c15 n GLY 33 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 173.32 174.06 1c15 h PHE 34 N 0.00 -0.35 -2.15 1.61 0.04 -1.57 -3.46 116.94 111.06 1c15 h PHE 34 Ca 0.00 -0.01 -0.58 0.00 2.80 0.00 0.00 57.97 60.18 1c15 h PHE 34 Cb 0.00 0.11 -0.14 0.00 2.20 0.00 0.00 35.95 38.13 1c15 h PHE 34 CO 0.00 0.01 -0.67 -0.51 -0.60 0.00 0.00 178.31 176.54 1c15 s LEU 35 N -9.27 2.65 0.54 1.54 1.02 -1.03 -4.89 118.68 109.24 1c15 s LEU 35 Ca -0.13 -1.21 -0.21 0.00 0.02 0.00 0.00 54.13 52.60 1c15 s LEU 35 Cb 0.01 -0.88 -0.05 0.00 0.02 0.00 0.00 46.19 45.29 1c15 s LEU 35 CO 0.48 -0.26 1.24 0.42 0.02 0.00 0.00 176.35 178.26 1c15 s THR 36 N -2.74 2.60 -0.03 5.49 -4.23 -1.26 -4.14 115.64 111.32 1c15 s THR 36 Ca 0.32 0.42 0.29 0.00 -1.18 0.00 0.00 61.69 61.54 1c15 s THR 36 Cb 0.03 -3.20 0.34 0.00 1.34 0.00 0.00 72.50 71.02 1c15 s THR 36 CO 0.15 -0.03 1.85 0.40 -0.54 0.00 0.00 174.62 176.45 1c15 h ILE 37 N 1.38 0.13 -0.75 2.99 2.04 -1.93 -3.13 117.51 118.24 1c15 h ILE 37 Ca -0.50 -0.79 0.06 0.00 1.00 0.00 0.00 64.86 64.62 1c15 h ILE 37 Cb 1.28 1.70 -0.05 0.00 -0.74 0.00 0.00 36.82 39.02 1c15 h ILE 37 CO 0.57 0.05 0.49 0.28 0.00 0.00 0.00 178.15 179.55 1c15 h SER 38 N 0.00 0.73 0.24 1.72 0.02 -1.98 -0.37 113.55 113.91 1c15 h SER 38 Ca -0.00 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 60.92 1c15 h SER 38 Cb 0.70 -0.16 -0.00 0.00 0.14 0.00 0.00 62.40 63.08 1c15 h SER 38 CO 0.01 0.48 -0.12 -0.08 -1.14 0.00 0.00 176.83 175.97 1c15 h GLU 39 N 0.83 0.00 -0.22 3.45 4.81 -1.94 -2.67 114.58 118.85 1c15 h GLU 39 Ca 0.32 0.00 -0.07 0.00 -0.13 0.00 0.00 59.36 59.48 1c15 h GLU 39 Cb 0.19 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.57 1c15 h GLU 39 CO -0.10 0.12 -0.13 1.49 -0.73 0.00 0.00 179.01 179.66 1c15 h GLU 40 N 0.00 0.47 -0.52 1.92 4.22 -1.23 0.10 114.58 119.53 1c15 h GLU 40 Ca -0.00 -0.21 -0.04 0.00 0.08 0.00 0.00 59.36 59.19 1c15 h GLU 40 Cb 0.28 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.49 1c15 h GLU 40 CO 0.02 0.76 0.16 1.49 -2.18 0.00 0.00 179.01 179.25 1c15 h GLU 41 N 0.16 0.78 0.14 1.92 4.81 -1.44 -1.10 114.58 119.85 1c15 h GLU 41 Ca 0.05 -0.14 -0.01 0.00 -0.13 0.00 0.00 59.36 59.13 1c15 h GLU 41 Cb 0.63 -0.13 0.00 0.00 0.63 0.00 0.00 28.75 29.89 1c15 h GLU 41 CO 0.04 0.68 -0.07 -0.22 -0.73 0.00 0.00 179.01 178.71 1c15 h LYS 42 N 0.76 -0.18 -0.95 1.92 3.64 -1.41 -3.29 116.57 117.06 1c15 h LYS 42 Ca 0.17 0.01 0.24 0.00 -1.27 0.00 0.00 60.65 59.81 1c15 h LYS 42 Cb 0.23 0.04 -0.06 0.00 -0.41 0.00 0.00 32.23 32.03 1c15 h LYS 42 CO -0.01 0.02 0.64 0.28 -2.27 0.00 0.00 179.45 178.12 1c15 h VAL 43 N -1.02 0.59 -1.30 2.00 2.07 -0.82 -0.02 116.25 117.75 1c15 h VAL 43 Ca -0.02 -0.09 0.38 0.00 0.82 0.00 0.00 66.70 67.79 1c15 h VAL 43 Cb 0.29 0.31 -0.08 0.00 -1.52 0.00 0.00 31.29 30.29 1c15 h VAL 43 CO 0.03 0.05 0.90 -0.09 0.02 0.00 0.00 177.57 178.48 1c15 h ARG 44 N 0.26 0.10 0.00 1.57 2.43 -1.26 -2.93 114.38 114.54 1c15 h ARG 44 Ca 0.49 -0.01 -0.03 0.00 -0.81 0.00 0.00 59.98 59.63 1c15 h ARG 44 Cb 1.47 -0.02 -0.05 0.00 -0.42 0.00 0.00 29.97 30.94 1c15 h ARG 44 CO -0.14 0.06 -0.44 -1.71 -1.51 0.00 0.00 179.97 176.23 1c15 n ASN 45 N -4.33 0.08 -0.08 -3.80 5.15 -0.39 -4.93 115.26 106.97 1c15 n ASN 45 Ca 0.30 -1.78 -0.11 0.00 -0.60 0.00 0.00 54.58 52.39 1c15 n ASN 45 Cb 1.32 -0.14 -0.07 0.00 -0.53 0.00 0.00 39.78 40.35 1c15 n ASN 45 CO 0.00 0.00 0.00 -0.08 1.40 0.00 0.00 177.26 178.58 1c15 h GLU 46 N 0.12 0.00 -7.43 1.20 4.81 -0.86 -3.47 114.58 108.95 1c15 h GLU 46 Ca -0.05 0.00 -0.49 0.00 -0.13 0.00 0.00 59.36 58.68 1c15 h GLU 46 Cb 1.37 0.00 0.09 0.00 0.63 0.00 0.00 28.75 30.85 1c15 h GLU 46 CO -0.00 0.55 0.38 -1.25 -0.73 0.00 0.00 179.01 177.95 1c15 s PRO 47 N -2.14 2.56 0.00 0.92 0.04 -1.26 -5.00 135.00 130.12 1c15 s PRO 47 Ca -0.17 0.61 0.00 0.00 0.04 0.00 0.00 61.00 61.48 1c15 s PRO 47 Cb 0.02 -1.98 0.00 0.00 0.04 0.00 0.00 34.50 32.58 1c15 s PRO 47 CO 0.40 -1.28 0.00 2.41 0.04 0.00 0.00 177.00 178.58 1c15 n THR 48 N -3.20 0.00 -0.65 1.26 -1.04 -1.26 -4.92 114.28 104.47 1c15 n THR 48 Ca 0.07 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.08 1c15 n THR 48 Cb 0.56 -0.23 0.00 0.00 -1.82 0.00 0.00 70.33 68.84 1c15 n THR 48 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1c15 n GLN 49 N -1.91 1.37 0.16 -2.82 1.13 -1.26 -4.89 117.38 109.17 1c15 n GLN 49 Ca 0.00 0.00 0.12 0.00 -1.94 0.00 0.00 57.00 55.18 1c15 n GLN 49 Cb 0.06 0.00 0.59 0.00 0.11 0.00 0.00 30.24 31.00 1c15 n GLN 49 CO 0.00 0.00 0.00 1.96 -1.44 0.00 0.00 177.06 177.58 1c15 h GLN 50 N 0.00 0.00 -0.01 -1.09 7.50 -2.04 -2.65 115.11 116.83 1c15 h GLN 50 Ca 0.00 0.00 0.00 0.00 0.50 0.00 0.00 58.65 59.15 1c15 h GLN 50 Cb 0.00 0.00 -0.00 0.00 0.05 0.00 0.00 27.48 27.53 1c15 h GLN 50 CO 0.00 0.00 0.20 0.37 -1.50 0.00 0.00 178.83 177.90 1c15 h GLN 51 N 0.00 0.00 -0.15 1.46 4.15 -1.98 -2.66 115.11 115.93 1c15 h GLN 51 Ca 0.00 0.00 0.05 0.00 0.77 0.00 0.00 58.65 59.47 1c15 h GLN 51 Cb 0.12 0.00 -0.06 0.00 0.21 0.00 0.00 27.48 27.75 1c15 h GLN 51 CO 0.00 0.00 -0.31 -0.09 -1.93 0.00 0.00 178.83 176.50 1c15 h ARG 52 N 0.00 -0.36 0.00 1.69 2.43 -1.81 0.63 114.38 116.95 1c15 h ARG 52 Ca 0.00 0.02 -0.20 0.00 -0.81 0.00 0.00 59.98 58.99 1c15 h ARG 52 Cb 0.41 0.08 -0.03 0.00 -0.42 0.00 0.00 29.97 30.01 1c15 h ARG 52 CO -0.00 -0.24 -1.02 0.00 -1.51 0.00 0.00 179.97 177.20 1c15 h ALA 53 N 0.47 0.45 -0.18 2.80 0.00 -1.77 -3.11 119.26 117.91 1c15 h ALA 53 Ca 0.10 -0.91 -0.03 0.00 0.00 0.00 0.00 54.91 54.08 1c15 h ALA 53 Cb 0.54 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 1c15 h ALA 53 CO -0.36 1.19 -0.01 0.00 0.00 0.00 0.00 179.25 180.07 1c15 h ALA 54 N 1.08 1.65 0.05 0.00 0.00 -1.25 -1.24 119.26 119.55 1c15 h ALA 54 Ca -0.04 -0.12 -0.08 0.00 0.00 0.00 0.00 54.91 54.67 1c15 h ALA 54 Cb 1.74 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 19.45 1c15 h ALA 54 CO 0.11 0.27 -0.35 1.98 0.00 0.00 0.00 179.25 181.26 1c15 h MET 55 N 0.26 0.10 -0.69 0.00 -1.53 -0.93 -3.22 114.93 108.92 1c15 h MET 55 Ca 0.06 -0.17 0.04 0.00 -3.44 0.00 0.00 59.70 56.19 1c15 h MET 55 Cb 0.20 0.06 -0.04 0.00 -0.55 0.00 0.00 31.60 31.27 1c15 h MET 55 CO 0.00 1.08 0.46 1.25 0.14 0.00 0.00 176.91 179.84 1c15 h LEU 56 N -0.79 0.70 -0.50 3.39 5.85 -1.46 -0.62 115.31 121.88 1c15 h LEU 56 Ca -0.07 -0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.64 1c15 h LEU 56 Cb 1.23 -0.16 -0.02 0.00 0.37 0.00 0.00 40.66 42.08 1c15 h LEU 56 CO 0.04 0.48 0.27 0.40 -0.34 0.00 0.00 178.44 179.29 1c15 h ILE 57 N 0.81 1.17 -0.24 4.05 5.03 -1.33 -2.21 117.51 124.80 1c15 h ILE 57 Ca 0.28 -0.44 -0.15 0.00 -0.12 0.00 0.00 64.86 64.43 1c15 h ILE 57 Cb 0.09 0.55 -0.01 0.00 -3.03 0.00 0.00 36.82 34.42 1c15 h ILE 57 CO -0.08 0.18 -0.46 0.11 -0.68 0.00 0.00 178.15 177.22 1c15 h LYS 58 N 0.67 0.63 -0.68 2.37 6.56 -1.38 -3.02 116.57 121.72 1c15 h LYS 58 Ca 0.18 -0.35 0.02 0.00 -1.06 0.00 0.00 60.65 59.43 1c15 h LYS 58 Cb 0.05 0.02 -0.04 0.00 -0.57 0.00 0.00 32.23 31.70 1c15 h LYS 58 CO -0.03 0.96 0.45 0.52 -2.06 0.00 0.00 179.45 179.29 1c15 h MET 59 N 0.50 0.85 0.84 3.15 2.86 -0.79 0.42 114.93 122.77 1c15 h MET 59 Ca 0.03 -0.05 -0.04 0.00 -2.06 0.00 0.00 59.70 57.58 1c15 h MET 59 Cb 1.00 -0.19 0.01 0.00 0.06 0.00 0.00 31.60 32.48 1c15 h MET 59 CO 0.09 0.56 -0.41 0.82 1.06 0.00 0.00 176.91 179.04 1c15 h ILE 60 N 0.87 0.15 -0.40 -1.22 2.04 -1.27 -0.71 117.51 116.96 1c15 h ILE 60 Ca 0.26 -0.04 -0.15 0.00 1.00 0.00 0.00 64.86 65.93 1c15 h ILE 60 Cb -0.04 0.16 -0.01 0.00 -0.74 0.00 0.00 36.82 36.19 1c15 h ILE 60 CO -0.06 0.00 -0.34 -0.07 0.00 0.00 0.00 178.15 177.68 1c15 h LEU 61 N -1.17 0.99 -1.88 1.44 -0.00 -1.55 -2.95 115.31 110.19 1c15 h LEU 61 Ca -0.12 -0.45 0.03 0.00 -0.00 0.00 0.00 57.88 57.34 1c15 h LEU 61 Cb 0.87 -0.28 -0.01 0.00 -0.00 0.00 0.00 40.66 41.25 1c15 h LEU 61 CO 0.19 1.23 0.14 0.11 -0.00 0.00 0.00 178.44 180.11 1c15 h LYS 62 N 0.76 0.15 0.32 1.13 1.79 -0.14 -3.10 116.57 117.48 1c15 h LYS 62 Ca 0.07 -0.01 -0.02 0.00 -2.18 0.00 0.00 60.65 58.52 1c15 h LYS 62 Cb 0.93 -0.03 0.00 0.00 -1.58 0.00 0.00 32.23 31.55 1c15 h LYS 62 CO 0.09 0.10 -0.15 -0.22 -1.08 0.00 0.00 179.45 178.18 1c15 h LYS 63 N 0.15 -0.41 -2.85 3.15 1.63 -0.94 -3.48 116.57 113.81 1c15 h LYS 63 Ca 0.08 0.03 -0.02 0.00 -0.85 0.00 0.00 60.65 59.89 1c15 h LYS 63 Cb 0.15 0.09 -0.13 0.00 -0.60 0.00 0.00 32.23 31.74 1c15 h LYS 63 CO -0.01 -0.28 0.21 0.34 -3.45 0.00 0.00 179.45 176.26 1c15 s ASP 64 N -3.44 -0.58 0.19 4.20 2.15 -1.17 -5.04 116.67 112.98 1c15 s ASP 64 Ca -0.06 0.10 0.13 0.00 0.43 0.00 0.00 52.55 53.14 1c15 s ASP 64 Cb 0.01 0.59 -0.06 0.00 -0.30 0.00 0.00 42.92 43.15 1c15 s ASP 64 CO 0.19 -0.91 1.27 0.78 -0.17 0.00 0.00 175.17 176.33 1c15 h ASN 65 N 2.14 0.00 -0.23 -0.34 4.21 -1.87 -3.28 115.58 116.20 1c15 h ASN 65 Ca -0.33 0.00 -0.04 0.00 1.21 0.00 0.00 56.30 57.14 1c15 h ASN 65 Cb 1.29 0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 38.47 1c15 h ASN 65 CO 0.38 0.69 0.02 0.44 -1.29 0.00 0.00 177.43 177.67 1c15 h ASP 66 N 0.00 0.47 -0.39 5.81 5.19 -1.96 -2.46 116.42 123.08 1c15 h ASP 66 Ca -0.04 -0.08 -0.07 0.00 -0.62 0.00 0.00 57.03 56.22 1c15 h ASP 66 Cb 1.56 -0.12 -0.02 0.00 0.18 0.00 0.00 39.33 40.93 1c15 h ASP 66 CO 0.08 0.52 -0.00 -1.28 -3.12 0.00 0.00 179.24 175.45 1c15 h SER 67 N 0.49 0.75 -0.69 6.45 0.87 -1.91 -2.58 113.55 116.92 1c15 h SER 67 Ca 0.11 -0.18 0.02 0.00 -1.23 0.00 0.00 61.79 60.51 1c15 h SER 67 Cb 0.29 -0.20 -0.04 0.00 -0.44 0.00 0.00 62.40 62.01 1c15 h SER 67 CO 0.01 0.81 0.46 0.22 -0.53 0.00 0.00 176.83 177.80 1c15 h TYR 68 N 0.73 0.83 -0.17 2.24 3.20 -1.57 -1.02 116.97 121.21 1c15 h TYR 68 Ca 0.14 0.02 -0.05 0.00 3.14 0.00 0.00 58.73 61.98 1c15 h TYR 68 Cb 0.45 -0.28 -0.00 0.00 1.54 0.00 0.00 36.73 38.43 1c15 h TYR 68 CO 0.02 0.50 -0.11 0.28 -1.64 0.00 0.00 178.16 177.22 1c15 h VAL 69 N 0.87 1.32 -0.35 1.81 2.07 -1.45 -3.01 116.25 117.51 1c15 h VAL 69 Ca 0.27 -1.19 -0.02 0.00 0.82 0.00 0.00 66.70 66.58 1c15 h VAL 69 Cb 0.00 1.73 -0.02 0.00 -1.52 0.00 0.00 31.29 31.48 1c15 h VAL 69 CO -0.07 0.35 0.12 -1.28 0.02 0.00 0.00 177.57 176.71 1c15 h SER 70 N 0.05 0.45 -0.75 0.57 0.87 -1.23 -1.99 113.55 111.52 1c15 h SER 70 Ca 0.04 -0.05 0.06 0.00 -1.23 0.00 0.00 61.79 60.61 1c15 h SER 70 Cb 0.60 -0.11 -0.05 0.00 -0.44 0.00 0.00 62.40 62.40 1c15 h SER 70 CO 0.03 0.43 0.49 0.15 -0.53 0.00 0.00 176.83 177.40 1c15 h PHE 71 N 0.50 0.81 -0.68 2.24 3.57 -1.06 0.28 116.94 122.60 1c15 h PHE 71 Ca 0.12 0.02 -0.03 0.00 3.53 0.00 0.00 57.97 61.61 1c15 h PHE 71 Cb 0.14 -0.27 -0.03 0.00 2.79 0.00 0.00 35.95 38.58 1c15 h PHE 71 CO 0.01 0.44 0.31 -0.92 -2.23 0.00 0.00 178.31 175.91 1c15 h TYR 72 N 0.81 1.00 0.00 0.41 3.20 -1.32 -2.64 116.97 118.43 1c15 h TYR 72 Ca 0.32 -0.06 -0.15 0.00 3.14 0.00 0.00 58.73 61.98 1c15 h TYR 72 Cb 0.22 -0.31 -0.02 0.00 1.54 0.00 0.00 36.73 38.16 1c15 h TYR 72 CO -0.00 0.76 -0.73 -0.97 -1.64 0.00 0.00 178.16 175.58 1c15 h ASN 73 N 0.95 0.00 -0.22 -2.11 -1.24 -1.30 -3.17 115.58 108.49 1c15 h ASN 73 Ca 0.23 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.24 1c15 h ASN 73 Cb 0.16 0.00 -0.01 0.00 0.73 0.00 0.00 38.32 39.19 1c15 h ASN 73 CO -0.03 0.73 0.14 0.00 -1.29 0.00 0.00 177.43 176.98 1c15 h ALA 74 N 1.27 0.28 -0.51 1.57 0.00 -0.14 -1.31 119.26 120.42 1c15 h ALA 74 Ca -0.01 -0.03 -0.10 0.00 0.00 0.00 0.00 54.91 54.78 1c15 h ALA 74 Cb 1.55 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 19.24 1c15 h ALA 74 CO 0.09 -0.23 -0.05 -0.07 0.00 0.00 0.00 179.25 178.99 1c15 h LEU 75 N 0.28 0.93 -1.02 0.00 3.38 -1.58 -2.42 115.31 114.89 1c15 h LEU 75 Ca 0.08 -0.33 0.00 0.00 0.09 0.00 0.00 57.88 57.72 1c15 h LEU 75 Cb -0.01 -0.25 0.00 0.00 0.09 0.00 0.00 40.66 40.49 1c15 h LEU 75 CO -0.02 1.04 0.00 -0.07 0.09 0.00 0.00 178.44 179.49 1c15 h LEU 76 N 0.80 0.00 -2.49 1.67 3.38 -1.47 -2.60 115.31 114.61 1c15 h LEU 76 Ca 0.14 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.10 1c15 h LEU 76 Cb 0.60 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.35 1c15 h LEU 76 CO 0.04 0.00 -0.02 -0.74 0.09 0.00 0.00 178.44 177.80 1c15 h HIS 77 N 0.00 0.00 0.00 1.13 2.76 -0.71 -3.38 115.15 114.95 1c15 h HIS 77 Ca 0.00 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.17 1c15 h HIS 77 Cb 0.25 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.21 1c15 h HIS 77 CO 0.00 0.02 0.00 0.39 -1.30 0.00 0.00 177.93 177.04 1c15 n GLU 78 N -3.41 0.00 -1.43 5.26 1.02 -1.00 -5.04 120.64 116.04 1c15 n GLU 78 Ca -0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 57.16 57.11 1c15 n GLU 78 Cb 0.13 -0.09 0.02 0.00 -0.02 0.00 0.00 31.44 31.48 1c15 n GLU 78 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1c15 n GLY 79 N 3.11 -0.24 1.29 0.62 0.00 -1.21 -4.98 105.19 103.77 1c15 n GLY 79 Ca 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 46.02 46.05 1c15 n GLY 79 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1c15 n TYR 80 N -0.27 1.18 -0.57 1.61 4.02 -1.07 -4.51 117.16 117.54 1c15 n TYR 80 Ca -0.05 -0.45 0.46 0.00 -0.01 0.00 0.00 57.90 57.85 1c15 n TYR 80 Cb 0.52 -0.25 0.77 0.00 -0.02 0.00 0.00 39.34 40.37 1c15 n TYR 80 CO 0.00 0.00 0.00 -0.22 -1.01 0.00 0.00 176.86 175.63 1c15 h LYS 81 N 2.86 0.02 -0.10 -0.72 3.64 -1.90 0.69 116.57 121.05 1c15 h LYS 81 Ca 0.00 -0.00 -0.02 0.00 -1.27 0.00 0.00 60.65 59.36 1c15 h LYS 81 Cb 1.23 -0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 33.05 1c15 h LYS 81 CO 0.22 0.01 -0.03 -0.44 -2.27 0.00 0.00 179.45 176.95 1c15 h ASP 82 N 0.02 0.20 0.08 4.20 5.19 -1.99 -0.08 116.42 124.05 1c15 h ASP 82 Ca 0.84 -0.37 -0.18 0.00 -0.62 0.00 0.00 57.03 56.69 1c15 h ASP 82 Cb 3.21 -0.05 0.02 0.00 0.18 0.00 0.00 39.33 42.69 1c15 h ASP 82 CO -0.10 0.53 -0.77 0.25 -3.12 0.00 0.00 179.24 176.03 1c15 h LEU 83 N -0.13 0.53 -0.67 1.55 7.12 -0.25 -3.12 115.31 120.33 1c15 h LEU 83 Ca 0.03 -0.86 0.02 0.00 0.13 0.00 0.00 57.88 57.19 1c15 h LEU 83 Cb 0.44 -0.17 -0.04 0.00 -0.53 0.00 0.00 40.66 40.36 1c15 h LEU 83 CO 0.01 1.34 0.43 0.00 -0.13 0.00 0.00 178.44 180.09 1c15 h ALA 84 N 0.20 0.87 0.00 1.25 0.00 -0.19 -1.35 119.26 120.05 1c15 h ALA 84 Ca -0.12 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 54.74 1c15 h ALA 84 Cb 1.53 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 19.09 1c15 h ALA 84 CO 0.15 0.22 -0.10 0.00 0.00 0.00 0.00 179.25 179.52 1c15 h ALA 85 N 1.27 1.81 -0.47 0.00 0.00 -1.09 -2.48 119.26 118.30 1c15 h ALA 85 Ca 0.26 -0.09 0.04 0.00 0.00 0.00 0.00 54.91 55.12 1c15 h ALA 85 Cb -0.03 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 17.71 1c15 h ALA 85 CO -0.09 0.12 0.24 1.25 0.00 0.00 0.00 179.25 180.77 1c15 h LEU 86 N 0.00 0.34 -0.44 0.00 5.85 -1.17 -2.23 115.31 117.65 1c15 h LEU 86 Ca -0.00 0.03 -0.18 0.00 0.84 0.00 0.00 57.88 58.57 1c15 h LEU 86 Cb 0.18 -0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.16 1c15 h LEU 86 CO 0.01 0.24 -0.75 -0.07 -0.34 0.00 0.00 178.44 177.53 1c15 h LEU 87 N 0.47 0.33 -2.35 2.25 4.07 -1.46 -3.05 115.31 115.57 1c15 h LEU 87 Ca 0.21 -0.22 0.02 0.00 0.08 0.00 0.00 57.88 57.96 1c15 h LEU 87 Cb 0.12 -0.10 -0.00 0.00 1.08 0.00 0.00 40.66 41.76 1c15 h LEU 87 CO -0.15 0.96 0.07 -0.74 -1.08 0.00 0.00 178.44 177.50 1c15 h HIS 88 N 0.18 0.00 0.00 1.13 2.76 -0.99 0.13 115.15 118.36 1c15 h HIS 88 Ca -0.03 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.14 1c15 h HIS 88 Cb 1.32 0.00 0.00 0.00 1.55 0.00 0.00 27.41 30.28 1c15 h HIS 88 CO 0.03 0.00 -0.48 -0.44 -1.30 0.00 0.00 177.93 175.75 1c15 h ASP 89 N 0.00 0.00 0.19 3.26 3.32 -1.35 -3.33 116.42 118.51 1c15 h ASP 89 Ca 0.03 -0.03 -0.24 0.00 0.02 0.00 0.00 57.03 56.81 1c15 h ASP 89 Cb 0.17 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 39.67 1c15 h ASP 89 CO -0.00 0.01 -2.04 0.61 -1.72 0.00 0.00 179.24 176.10 1c15 n GLY 90 N 1.18 -1.04 0.15 2.75 0.00 -0.04 -4.25 105.19 103.94 1c15 n GLY 90 Ca 0.02 -0.31 -0.07 0.00 0.00 0.00 0.00 46.02 45.67 1c15 n GLY 90 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1c15 h ILE 91 N 0.00 0.89 0.00 -0.61 2.04 -0.95 -3.37 117.51 115.51 1c15 h ILE 91 Ca -0.33 -0.08 0.00 0.00 1.00 0.00 0.00 64.86 65.45 1c15 h ILE 91 Cb 1.82 0.62 0.00 0.00 -0.74 0.00 0.00 36.82 38.53 1c15 h ILE 91 CO 0.03 0.04 0.00 -0.81 0.00 0.00 0.00 178.15 177.42 1c15 n PRO 92 N -5.04 0.00 -3.79 2.37 -0.04 -1.26 -2.99 135.00 124.26 1c15 n PRO 92 Ca 0.01 0.00 -0.13 0.00 -0.04 0.00 0.00 63.50 63.34 1c15 n PRO 92 Cb 0.13 -0.25 -0.10 0.00 -0.04 0.00 0.00 33.50 33.23 1c15 n PRO 92 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 1c15 s VAL 93 N -0.01 0.04 0.00 0.52 1.01 -1.26 -4.62 120.40 116.07 1c15 s VAL 93 Ca 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 61.98 61.68 1c15 s VAL 93 Cb 0.00 -0.48 0.00 0.00 0.00 0.00 0.00 36.38 35.90 1c15 s VAL 93 CO 0.00 -0.16 0.00 0.52 0.00 0.00 0.00 175.10 175.46 1c15 n VAL 94 N 2.06 0.00 0.00 2.92 0.31 -1.26 -4.69 118.33 117.67 1c15 n VAL 94 Ca -0.18 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.15 1c15 n VAL 94 Cb 0.57 -0.48 0.00 0.00 -0.91 0.00 0.00 33.84 33.02 1c15 n VAL 94 CO 0.00 0.00 0.00 -0.24 -1.32 0.00 0.00 176.83 175.27 1c15 n SER 95 N -1.67 0.00 0.00 4.52 2.88 -1.26 -4.70 113.62 113.39 1c15 n SER 95 Ca 0.00 0.83 0.00 0.00 -1.33 0.00 0.00 58.87 58.37 1c15 n SER 95 Cb 0.31 -0.33 0.00 0.00 -0.75 0.00 0.00 64.21 63.44 1c15 n SER 95 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1c15 n SER 96 N -1.61 0.00 -0.10 -3.46 2.88 -1.26 -5.32 113.62 104.75 1c15 n SER 96 Ca 0.00 0.00 0.16 0.00 -1.33 0.00 0.00 58.87 57.70 1c15 n SER 96 Cb 0.00 -0.44 0.86 0.00 -0.75 0.00 0.00 64.21 63.89 1c15 n SER 96 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61