#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 3.93 0.37 6.12 -4.77 -1.26 -5.01 116.67 116.05 1c15 s ASP 2 Ca 0.00 -0.37 0.19 0.00 -3.30 0.00 0.00 52.55 49.08 1c15 s ASP 2 Cb 0.00 -0.69 0.58 0.00 -1.09 0.00 0.00 42.92 41.72 1c15 s ASP 2 CO 0.00 0.27 1.68 0.00 0.70 0.00 0.00 175.17 177.82 1c15 h ALA 3 N 4.59 0.91 -0.16 2.11 0.00 -2.00 -3.10 119.26 121.61 1c15 h ALA 3 Ca -0.48 -0.32 -0.00 0.00 0.00 0.00 0.00 54.91 54.11 1c15 h ALA 3 Cb 1.16 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.88 1c15 h ALA 3 CO 0.49 0.44 0.09 -0.22 0.00 0.00 0.00 179.25 180.05 1c15 h LYS 4 N 0.00 0.21 -0.19 0.00 3.64 -1.95 -1.86 116.57 116.43 1c15 h LYS 4 Ca -0.00 -0.01 -0.21 0.00 -1.27 0.00 0.00 60.65 59.15 1c15 h LYS 4 Cb 0.98 -0.05 0.01 0.00 -0.41 0.00 0.00 32.23 32.76 1c15 h LYS 4 CO 0.05 0.15 -0.70 0.00 -2.27 0.00 0.00 179.45 176.68 1c15 h ALA 5 N 1.89 0.40 0.00 5.00 0.00 -1.58 -2.87 119.26 122.09 1c15 h ALA 5 Ca 0.06 -0.57 -0.06 0.00 0.00 0.00 0.00 54.91 54.34 1c15 h ALA 5 Cb -0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 1c15 h ALA 5 CO -0.01 0.69 -0.28 -0.09 0.00 0.00 0.00 179.25 179.55 1c15 h ARG 6 N 0.55 0.00 0.00 0.00 2.43 -1.49 -2.81 114.38 113.06 1c15 h ARG 6 Ca -0.03 0.00 -0.18 0.00 -0.81 0.00 0.00 59.98 58.96 1c15 h ARG 6 Cb 1.32 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.85 1c15 h ARG 6 CO 0.14 0.28 -0.84 -0.91 -1.51 0.00 0.00 179.97 177.14 1c15 h ASN 7 N 0.00 0.14 0.62 -3.80 2.35 -1.26 -3.13 115.58 110.49 1c15 h ASN 7 Ca -0.00 -0.11 -0.03 0.00 -0.55 0.00 0.00 56.30 55.60 1c15 h ASN 7 Cb 0.67 -0.04 0.01 0.00 0.05 0.00 0.00 38.32 39.01 1c15 h ASN 7 CO 0.04 0.92 -0.30 0.00 -1.65 0.00 0.00 177.43 176.44 1c15 h LEU 9 N -0.87 0.84 -1.52 0.00 7.12 -1.65 0.90 115.31 120.14 1c15 h LEU 9 Ca -0.08 0.03 -0.04 0.00 0.13 0.00 0.00 57.88 57.92 1c15 h LEU 9 Cb 0.65 -0.14 -0.01 0.00 -0.53 0.00 0.00 40.66 40.63 1c15 h LEU 9 CO 0.14 0.47 -0.06 -0.07 -0.13 0.00 0.00 178.44 178.79 1c15 h LEU 10 N 0.92 0.22 -2.55 2.25 3.38 -1.43 -2.49 115.31 115.61 1c15 h LEU 10 Ca 0.45 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.39 1c15 h LEU 10 Cb 0.47 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.16 1c15 h LEU 10 CO -0.21 0.32 0.00 1.67 0.09 0.00 0.00 178.44 180.30 1c15 n GLN 11 N -4.34 2.40 -1.19 1.13 7.27 0.01 -4.48 117.38 118.18 1c15 n GLN 11 Ca -0.01 -2.00 -0.22 0.00 0.07 0.00 0.00 57.00 54.85 1c15 n GLN 11 Cb 0.21 -1.33 0.16 0.00 2.41 0.00 0.00 30.24 31.70 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 0.79 2.64 0.18 3.69 -0.00 0.29 -4.52 115.22 118.29 1c15 n HIS 12 Ca 0.13 -2.04 0.06 0.00 0.46 0.00 0.00 57.72 56.33 1c15 n HIS 12 Cb 0.45 -0.92 0.26 0.00 -0.12 0.00 0.00 29.99 29.66 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 1.24 0.00 -0.85 1.57 2.43 -1.79 -3.18 114.38 113.81 1c15 h ARG 13 Ca 0.53 0.00 0.16 0.00 -0.81 0.00 0.00 59.98 59.86 1c15 h ARG 13 Cb 2.15 0.00 -0.06 0.00 -0.42 0.00 0.00 29.97 31.63 1c15 h ARG 13 CO 1.02 0.36 0.56 1.49 -1.51 0.00 0.00 179.97 181.89 1c15 h GLU 14 N 0.00 0.52 0.00 0.20 4.81 -1.95 0.45 114.58 118.61 1c15 h GLU 14 Ca -0.00 -0.03 -0.12 0.00 -0.13 0.00 0.00 59.36 59.08 1c15 h GLU 14 Cb 1.03 -0.12 -0.02 0.00 0.63 0.00 0.00 28.75 30.28 1c15 h GLU 14 CO 0.05 0.34 -0.67 0.00 -0.73 0.00 0.00 179.01 178.00 1c15 h ALA 15 N 1.62 0.13 -0.26 2.92 0.00 -1.93 -2.60 119.26 119.15 1c15 h ALA 15 Ca 0.43 -0.82 0.07 0.00 0.00 0.00 0.00 54.91 54.59 1c15 h ALA 15 Cb 0.87 0.42 -0.01 0.00 0.00 0.00 0.00 17.79 19.06 1c15 h ALA 15 CO -0.17 0.40 0.19 1.25 0.00 0.00 0.00 179.25 180.91 1c15 h LEU 16 N -1.00 0.01 0.06 0.00 5.85 -1.48 -1.52 115.31 117.23 1c15 h LEU 16 Ca -0.17 0.00 -0.28 0.00 0.84 0.00 0.00 57.88 58.26 1c15 h LEU 16 Cb 1.04 -0.00 -0.02 0.00 0.37 0.00 0.00 40.66 42.04 1c15 h LEU 16 CO -0.11 0.00 -1.50 -0.08 -0.34 0.00 0.00 178.44 176.42 1c15 h GLU 17 N 0.01 0.13 0.45 1.25 4.81 -0.21 -2.58 114.58 118.44 1c15 h GLU 17 Ca 0.12 -0.22 -0.02 0.00 -0.13 0.00 0.00 59.36 59.11 1c15 h GLU 17 Cb 0.49 0.08 0.00 0.00 0.63 0.00 0.00 28.75 29.95 1c15 h GLU 17 CO -0.00 0.92 -0.22 -0.22 -0.73 0.00 0.00 179.01 178.76 1c15 h LYS 18 N 0.03 -0.58 0.00 1.92 3.64 -0.89 -3.40 116.57 117.29 1c15 h LYS 18 Ca -0.22 0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.20 1c15 h LYS 18 Cb 1.96 0.13 0.00 0.00 -0.41 0.00 0.00 32.23 33.92 1c15 h LYS 18 CO 0.13 -0.28 -0.04 -0.44 -2.27 0.00 0.00 179.45 176.55 1c15 h ASP 19 N -0.98 0.00 -4.41 4.20 3.32 -1.51 -3.47 116.42 113.58 1c15 h ASP 19 Ca -0.06 0.00 -0.50 0.00 0.02 0.00 0.00 57.03 56.49 1c15 h ASP 19 Cb 0.57 0.00 0.07 0.00 0.22 0.00 0.00 39.33 40.20 1c15 h ASP 19 CO 0.10 0.26 0.41 -0.63 -1.72 0.00 0.00 179.24 177.66 1c15 s ILE 20 N -1.32 3.98 -0.20 0.35 -1.09 -0.97 -5.08 121.20 116.87 1c15 s ILE 20 Ca -0.01 0.64 -0.21 0.00 -2.23 0.00 0.00 60.65 58.84 1c15 s ILE 20 Cb 0.00 -3.60 0.06 0.00 -1.58 0.00 0.00 42.46 37.34 1c15 s ILE 20 CO 0.02 -0.84 0.58 -0.54 -1.23 0.00 0.00 174.94 172.93 1c15 s LYS 21 N -5.25 0.71 -0.25 2.79 1.02 -1.25 -3.84 119.74 113.67 1c15 s LYS 21 Ca 0.57 0.73 -0.06 0.00 0.02 0.00 0.00 55.97 57.23 1c15 s LYS 21 Cb -0.11 0.34 -0.07 0.00 -0.52 0.00 0.00 37.83 37.47 1c15 s LYS 21 CO 0.53 -0.10 0.62 0.25 -0.92 0.00 0.00 175.35 175.72 1c15 n THR 22 N 2.56 0.00 -3.56 2.17 -2.24 -1.26 -4.74 114.28 107.20 1c15 n THR 22 Ca -0.14 -0.05 -0.04 0.00 -2.27 0.00 0.00 64.05 61.55 1c15 n THR 22 Cb 0.56 -0.08 0.02 0.00 -2.10 0.00 0.00 70.33 68.73 1c15 n THR 22 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 1c15 n SER 23 N 2.14 -1.26 -0.21 3.42 7.64 -1.26 -4.93 113.62 119.16 1c15 n SER 23 Ca 0.17 -1.81 0.20 0.00 1.01 0.00 0.00 58.87 58.44 1c15 n SER 23 Cb 0.02 2.08 0.36 0.00 -1.01 0.00 0.00 64.21 65.66 1c15 n SER 23 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1c15 n TYR 24 N -0.37 0.72 0.18 1.43 9.36 -1.26 0.13 117.16 127.35 1c15 n TYR 24 Ca -0.04 0.76 -0.08 0.00 3.32 0.00 0.00 57.90 61.85 1c15 n TYR 24 Cb 0.36 -1.17 -0.04 0.00 -0.63 0.00 0.00 39.34 37.85 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 -0.00 2.97 1.08 -1.95 0.17 117.51 119.78 1c15 h ILE 25 Ca 0.53 0.00 -0.24 0.00 -0.39 0.00 0.00 64.86 64.76 1c15 h ILE 25 Cb 1.38 0.00 0.01 0.00 -3.07 0.00 0.00 36.82 35.14 1c15 h ILE 25 CO -0.50 0.00 -0.98 0.24 -0.69 0.00 0.00 178.15 176.22 1c15 h MET 26 N -0.51 0.53 -0.06 2.37 2.86 -1.23 -3.21 114.93 115.68 1c15 h MET 26 Ca -0.04 -0.56 0.02 0.00 -2.06 0.00 0.00 59.70 57.05 1c15 h MET 26 Cb 0.41 0.16 -0.02 0.00 0.06 0.00 0.00 31.60 32.21 1c15 h MET 26 CO 0.03 1.19 -0.05 0.22 1.06 0.00 0.00 176.91 179.36 1c15 h ASP 27 N 0.30 -0.16 -0.89 1.22 3.58 0.11 -1.95 116.42 118.62 1c15 h ASP 27 Ca -0.10 0.03 0.11 0.00 0.42 0.00 0.00 57.03 57.49 1c15 h ASP 27 Cb 1.62 0.08 -0.07 0.00 1.72 0.00 0.00 39.33 42.69 1c15 h ASP 27 CO 0.18 -0.07 0.57 -0.74 -2.88 0.00 0.00 179.24 176.30 1c15 h HIS 28 N -0.07 0.92 -0.68 0.28 2.76 -0.74 -0.70 115.15 116.93 1c15 h HIS 28 Ca 0.04 0.03 -0.04 0.00 -2.20 0.00 0.00 60.37 58.19 1c15 h HIS 28 Cb 0.13 -0.30 -0.03 0.00 1.55 0.00 0.00 27.41 28.76 1c15 h HIS 28 CO -0.15 0.41 0.24 0.52 -1.30 0.00 0.00 177.93 177.65 1c15 h MET 29 N 0.84 1.01 -0.59 5.26 2.86 -1.38 0.84 114.93 123.78 1c15 h MET 29 Ca 0.42 -0.18 -0.02 0.00 -2.06 0.00 0.00 59.70 57.85 1c15 h MET 29 Cb 0.47 -0.16 -0.03 0.00 0.06 0.00 0.00 31.60 31.94 1c15 h MET 29 CO -0.18 0.84 0.28 0.82 1.06 0.00 0.00 176.91 179.73 1c15 h ILE 30 N 0.99 1.20 0.00 -1.22 2.04 -0.56 -2.60 117.51 117.35 1c15 h ILE 30 Ca 0.23 -0.56 0.00 0.00 1.00 0.00 0.00 64.86 65.53 1c15 h ILE 30 Cb 0.23 0.45 0.00 0.00 -0.74 0.00 0.00 36.82 36.76 1c15 h ILE 30 CO -0.02 0.23 -1.27 -1.20 0.00 0.00 0.00 178.15 175.90 1c15 n SER 31 N -4.36 0.61 0.21 1.72 7.64 -0.92 -2.99 113.62 115.54 1c15 n SER 31 Ca 0.05 0.22 0.18 0.00 1.01 0.00 0.00 58.87 60.33 1c15 n SER 31 Cb 0.13 0.87 0.84 0.00 -1.01 0.00 0.00 64.21 65.05 1c15 n SER 31 CO 0.00 0.00 0.00 -0.78 -3.01 0.00 0.00 175.04 171.25 1c15 h ASP 32 N 0.00 0.00 0.00 6.43 1.82 0.11 -3.44 116.42 121.34 1c15 h ASP 32 Ca 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.64 1c15 h ASP 32 Cb 0.99 0.00 0.00 0.00 0.68 0.00 0.00 39.33 41.00 1c15 h ASP 32 CO 0.00 0.00 0.00 0.61 -1.61 0.00 0.00 179.24 178.24 1c15 n GLY 33 N -1.38 0.76 0.30 -0.78 0.00 -1.23 -5.03 105.19 97.84 1c15 n GLY 33 Ca 0.02 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.91 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 -0.66 -1.86 1.61 0.04 -1.72 -3.46 116.94 110.89 1c15 h PHE 34 Ca 0.00 -0.02 -0.53 0.00 2.80 0.00 0.00 57.97 60.23 1c15 h PHE 34 Cb 0.00 0.22 -0.06 0.00 2.20 0.00 0.00 35.95 38.31 1c15 h PHE 34 CO 0.00 -0.34 -0.50 -0.51 -0.60 0.00 0.00 178.31 176.35 1c15 s LEU 35 N -9.45 3.39 0.94 1.54 2.01 -1.16 -4.95 118.68 110.99 1c15 s LEU 35 Ca -0.13 -0.67 -0.11 0.00 0.01 0.00 0.00 54.13 53.23 1c15 s LEU 35 Cb 0.01 -1.91 0.15 0.00 0.01 0.00 0.00 46.19 44.46 1c15 s LEU 35 CO 0.42 -0.32 1.10 0.42 1.01 0.00 0.00 176.35 178.98 1c15 s THR 36 N -2.38 2.45 -0.04 5.49 -4.23 -1.26 -4.46 115.64 111.21 1c15 s THR 36 Ca 0.39 0.15 0.12 0.00 -1.18 0.00 0.00 61.69 61.17 1c15 s THR 36 Cb -0.04 -2.40 -0.14 0.00 1.34 0.00 0.00 72.50 71.27 1c15 s THR 36 CO 0.24 -0.19 1.06 0.40 -0.54 0.00 0.00 174.62 175.59 1c15 h ILE 37 N -1.81 1.03 0.00 2.99 2.04 -1.95 -3.29 117.51 116.52 1c15 h ILE 37 Ca -0.49 -2.64 -0.01 0.00 1.00 0.00 0.00 64.86 62.72 1c15 h ILE 37 Cb 1.28 2.46 -0.00 0.00 -0.74 0.00 0.00 36.82 39.82 1c15 h ILE 37 CO 0.49 0.59 -0.06 0.28 0.00 0.00 0.00 178.15 179.44 1c15 h SER 38 N 0.00 0.00 0.56 1.72 0.02 -1.96 -1.63 113.55 112.26 1c15 h SER 38 Ca -0.11 0.00 -0.10 0.00 -0.84 0.00 0.00 61.79 60.74 1c15 h SER 38 Cb 1.70 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 64.22 1c15 h SER 38 CO 0.08 0.06 -0.49 -0.08 -1.14 0.00 0.00 176.83 175.27 1c15 h GLU 39 N 0.00 0.00 0.39 3.45 4.81 -1.95 -3.12 114.58 118.16 1c15 h GLU 39 Ca -0.00 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 59.21 1c15 h GLU 39 Cb 0.17 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.55 1c15 h GLU 39 CO 0.01 0.49 -0.19 1.49 -0.73 0.00 0.00 179.01 180.08 1c15 h GLU 40 N 0.00 -0.51 -0.02 1.92 4.57 -1.47 -0.46 114.58 118.61 1c15 h GLU 40 Ca -0.00 0.03 0.01 0.00 -1.18 0.00 0.00 59.36 58.22 1c15 h GLU 40 Cb 0.90 0.12 -0.00 0.00 -0.16 0.00 0.00 28.75 29.60 1c15 h GLU 40 CO 0.06 -0.33 0.02 1.49 -1.18 0.00 0.00 179.01 179.08 1c15 h GLU 41 N -0.54 0.00 0.10 1.92 4.81 -1.64 -1.85 114.58 117.38 1c15 h GLU 41 Ca -0.05 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.17 1c15 h GLU 41 Cb 0.41 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.79 1c15 h GLU 41 CO 0.09 0.00 -0.05 -0.22 -0.73 0.00 0.00 179.01 178.10 1c15 h LYS 42 N 0.00 -0.13 -1.01 1.92 3.64 -1.31 -3.32 116.57 116.37 1c15 h LYS 42 Ca 0.01 0.01 0.27 0.00 -1.27 0.00 0.00 60.65 59.66 1c15 h LYS 42 Cb 0.06 0.03 -0.07 0.00 -0.41 0.00 0.00 32.23 31.84 1c15 h LYS 42 CO -0.00 -0.08 0.68 0.28 -2.27 0.00 0.00 179.45 178.06 1c15 h VAL 43 N -0.58 0.54 -1.09 2.00 2.07 -1.03 -0.48 116.25 117.67 1c15 h VAL 43 Ca -0.01 -0.08 0.39 0.00 0.82 0.00 0.00 66.70 67.81 1c15 h VAL 43 Cb 0.10 0.27 -0.16 0.00 -1.52 0.00 0.00 31.29 29.99 1c15 h VAL 43 CO 0.02 0.05 0.63 -0.09 0.02 0.00 0.00 177.57 178.20 1c15 h ARG 44 N 0.25 0.13 0.00 1.57 2.43 -1.43 -2.99 114.38 114.33 1c15 h ARG 44 Ca 0.53 -0.01 -0.03 0.00 -0.81 0.00 0.00 59.98 59.66 1c15 h ARG 44 Cb 1.61 -0.03 -0.06 0.00 -0.42 0.00 0.00 29.97 31.08 1c15 h ARG 44 CO -0.16 0.08 -0.45 -1.71 -1.51 0.00 0.00 179.97 176.22 1c15 n ASN 45 N -5.04 0.09 -0.04 -3.80 5.15 -0.69 -4.93 115.26 106.00 1c15 n ASN 45 Ca 0.36 -1.79 -0.07 0.00 -0.60 0.00 0.00 54.58 52.49 1c15 n ASN 45 Cb 1.23 -0.15 -0.06 0.00 -0.53 0.00 0.00 39.78 40.27 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 0.13 -0.04 -7.51 1.20 4.22 -0.96 -3.46 114.58 108.16 1c15 h GLU 46 Ca -0.06 0.00 -0.46 0.00 0.08 0.00 0.00 59.36 58.92 1c15 h GLU 46 Cb 1.38 0.01 0.13 0.00 0.50 0.00 0.00 28.75 30.77 1c15 h GLU 46 CO -0.00 0.39 0.31 -1.25 -2.18 0.00 0.00 179.01 176.29 1c15 s PRO 47 N -2.05 1.25 0.00 0.92 0.04 -1.26 -5.02 135.00 128.88 1c15 s PRO 47 Ca -0.09 0.26 0.00 0.00 0.04 0.00 0.00 61.00 61.21 1c15 s PRO 47 Cb -0.01 -1.85 0.00 0.00 0.04 0.00 0.00 34.50 32.68 1c15 s PRO 47 CO 0.32 -2.12 0.00 2.41 0.04 0.00 0.00 177.00 177.65 1c15 n THR 48 N -3.71 0.00 -1.70 1.26 -1.04 -1.26 -4.94 114.28 102.89 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 0.59 -0.09 0.00 0.00 -1.82 0.00 0.00 70.33 69.01 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 -1.68 2.22 0.22 -2.82 1.13 -1.26 -4.92 117.38 110.27 1c15 n GLN 49 Ca 0.00 0.00 0.15 0.00 -1.94 0.00 0.00 57.00 55.21 1c15 n GLN 49 Cb 0.09 0.00 0.79 0.00 0.11 0.00 0.00 30.24 31.23 1c15 n GLN 49 CO 0.00 0.00 0.00 -0.56 -1.44 0.00 0.00 177.06 175.06 1c15 h GLN 50 N 0.00 0.00 0.00 -1.09 3.07 -2.04 -2.32 115.11 112.73 1c15 h GLN 50 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.74 1c15 h GLN 50 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 27.48 27.56 1c15 h GLN 50 CO 0.00 0.00 0.16 0.37 0.09 0.00 0.00 178.83 179.45 1c15 h GLN 51 N 0.00 0.00 0.04 0.06 4.15 -1.99 -3.04 115.11 114.32 1c15 h GLN 51 Ca 0.00 0.00 0.01 0.00 0.77 0.00 0.00 58.65 59.43 1c15 h GLN 51 Cb 0.05 0.00 -0.03 0.00 0.21 0.00 0.00 27.48 27.71 1c15 h GLN 51 CO 0.00 0.00 -0.27 -0.09 -1.93 0.00 0.00 178.83 176.54 1c15 h ARG 52 N 0.00 -0.35 0.17 1.69 2.43 -1.77 0.09 114.38 116.64 1c15 h ARG 52 Ca 0.00 0.02 -0.01 0.00 -0.81 0.00 0.00 59.98 59.19 1c15 h ARG 52 Cb 0.31 0.08 0.00 0.00 -0.42 0.00 0.00 29.97 29.95 1c15 h ARG 52 CO 0.00 -0.24 -0.08 0.00 -1.51 0.00 0.00 179.97 178.14 1c15 h ALA 53 N -1.00 -0.23 -0.86 2.80 0.00 -1.82 -2.75 119.26 115.40 1c15 h ALA 53 Ca 0.00 -0.09 0.22 0.00 0.00 0.00 0.00 54.91 55.04 1c15 h ALA 53 Cb 0.38 0.09 -0.15 0.00 0.00 0.00 0.00 17.79 18.11 1c15 h ALA 53 CO -0.16 -0.58 0.08 0.00 0.00 0.00 0.00 179.25 178.59 1c15 h ALA 54 N 0.48 1.05 0.00 0.00 0.00 -1.57 1.05 119.26 120.27 1c15 h ALA 54 Ca -0.02 0.27 -0.06 0.00 0.00 0.00 0.00 54.91 55.09 1c15 h ALA 54 Cb 0.26 0.44 -0.01 0.00 0.00 0.00 0.00 17.79 18.48 1c15 h ALA 54 CO 0.04 -0.48 -0.30 1.98 0.00 0.00 0.00 179.25 180.49 1c15 h MET 55 N 0.11 0.00 0.13 0.00 -1.53 -0.81 -2.95 114.93 109.88 1c15 h MET 55 Ca 0.51 0.00 -0.29 0.00 -3.44 0.00 0.00 59.70 56.48 1c15 h MET 55 Cb 0.99 0.00 0.00 0.00 -0.55 0.00 0.00 31.60 32.04 1c15 h MET 55 CO -0.74 0.30 -1.39 1.25 0.14 0.00 0.00 176.91 176.47 1c15 h LEU 56 N 0.00 0.43 -1.34 3.39 5.85 0.12 -3.25 115.31 120.51 1c15 h LEU 56 Ca -0.00 -0.52 -0.00 0.00 0.84 0.00 0.00 57.88 58.20 1c15 h LEU 56 Cb 0.58 -0.14 -0.03 0.00 0.37 0.00 0.00 40.66 41.44 1c15 h LEU 56 CO 0.04 1.42 0.38 0.40 -0.34 0.00 0.00 178.44 180.33 1c15 h ILE 57 N 0.08 1.17 -0.13 4.05 1.08 -0.22 -2.80 117.51 120.74 1c15 h ILE 57 Ca -0.19 -0.36 -0.06 0.00 -0.39 0.00 0.00 64.86 63.86 1c15 h ILE 57 Cb 2.00 0.30 -0.00 0.00 -3.07 0.00 0.00 36.82 36.05 1c15 h ILE 57 CO 0.19 0.17 -0.15 0.11 -0.69 0.00 0.00 178.15 177.78 1c15 h LYS 58 N 0.84 0.34 -0.19 2.37 1.57 -1.63 -2.96 116.57 116.92 1c15 h LYS 58 Ca 0.22 -0.19 0.05 0.00 -1.87 0.00 0.00 60.65 58.87 1c15 h LYS 58 Cb -0.05 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.26 1c15 h LYS 58 CO -0.04 0.75 0.23 0.52 -0.57 0.00 0.00 179.45 180.33 1c15 h MET 59 N -0.05 0.00 0.39 3.15 2.86 -1.53 0.92 114.93 120.67 1c15 h MET 59 Ca 0.02 0.00 -0.02 0.00 -2.06 0.00 0.00 59.70 57.64 1c15 h MET 59 Cb 0.69 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.36 1c15 h MET 59 CO 0.04 0.00 -0.19 0.82 1.06 0.00 0.00 176.91 178.64 1c15 h ILE 60 N 0.00 0.35 0.08 -1.22 2.04 -1.33 -2.93 117.51 114.49 1c15 h ILE 60 Ca 0.09 -0.65 -0.25 0.00 1.00 0.00 0.00 64.86 65.04 1c15 h ILE 60 Cb 0.55 0.55 0.01 0.00 -0.74 0.00 0.00 36.82 37.18 1c15 h ILE 60 CO -0.00 0.07 -1.11 -0.07 0.00 0.00 0.00 178.15 177.04 1c15 h LEU 61 N -1.01 0.49 -2.36 1.44 -0.00 -1.43 -3.23 115.31 109.21 1c15 h LEU 61 Ca -0.05 -0.46 0.01 0.00 -0.00 0.00 0.00 57.88 57.37 1c15 h LEU 61 Cb 0.53 -0.16 -0.00 0.00 -0.00 0.00 0.00 40.66 41.03 1c15 h LEU 61 CO 0.09 1.31 0.02 0.11 -0.00 0.00 0.00 178.44 179.96 1c15 h LYS 62 N 0.15 0.00 0.34 1.13 1.79 0.74 -3.09 116.57 117.63 1c15 h LYS 62 Ca -0.11 0.00 -0.02 0.00 -2.18 0.00 0.00 60.65 58.34 1c15 h LYS 62 Cb 1.79 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 32.45 1c15 h LYS 62 CO 0.19 0.00 -0.16 -0.22 -1.08 0.00 0.00 179.45 178.18 1c15 h LYS 63 N 0.00 -0.44 -2.99 3.15 1.63 -1.53 -3.49 116.57 112.91 1c15 h LYS 63 Ca 0.01 0.03 0.06 0.00 -0.85 0.00 0.00 60.65 59.90 1c15 h LYS 63 Cb 0.04 0.10 -0.06 0.00 -0.60 0.00 0.00 32.23 31.72 1c15 h LYS 63 CO -0.00 -0.29 0.23 0.34 -3.45 0.00 0.00 179.45 176.28 1c15 s ASP 64 N -3.42 -0.29 0.18 4.20 -1.08 -1.17 -5.04 116.67 110.06 1c15 s ASP 64 Ca -0.07 -0.55 0.14 0.00 -0.52 0.00 0.00 52.55 51.55 1c15 s ASP 64 Cb 0.01 0.72 -0.05 0.00 -1.46 0.00 0.00 42.92 42.13 1c15 s ASP 64 CO 0.20 -1.31 1.23 0.78 0.52 0.00 0.00 175.17 176.58 1c15 h ASN 65 N 2.00 0.00 -0.73 -0.34 2.35 -1.92 -3.31 115.58 113.63 1c15 h ASN 65 Ca -0.20 0.00 -0.05 0.00 -0.55 0.00 0.00 56.30 55.49 1c15 h ASN 65 Cb 1.25 0.00 -0.03 0.00 0.05 0.00 0.00 38.32 39.59 1c15 h ASN 65 CO 0.24 0.64 0.25 0.44 -1.65 0.00 0.00 177.43 177.36 1c15 h ASP 66 N 0.00 1.05 -0.10 5.81 3.32 -1.96 -2.32 116.42 122.21 1c15 h ASP 66 Ca -0.06 -0.18 -0.00 0.00 0.02 0.00 0.00 57.03 56.81 1c15 h ASP 66 Cb 1.54 -0.27 -0.01 0.00 0.22 0.00 0.00 39.33 40.81 1c15 h ASP 66 CO 0.07 0.96 0.05 -1.28 -1.72 0.00 0.00 179.24 177.33 1c15 h SER 67 N 1.09 0.15 -0.57 6.45 0.87 -1.90 -2.14 113.55 117.49 1c15 h SER 67 Ca 0.24 -0.01 -0.03 0.00 -1.23 0.00 0.00 61.79 60.77 1c15 h SER 67 Cb 0.27 -0.04 -0.03 0.00 -0.44 0.00 0.00 62.40 62.17 1c15 h SER 67 CO -0.01 0.13 0.24 0.22 -0.53 0.00 0.00 176.83 176.88 1c15 h TYR 68 N 0.17 0.86 -0.47 2.24 3.20 -1.56 -1.39 116.97 120.01 1c15 h TYR 68 Ca 0.04 -0.06 -0.08 0.00 3.14 0.00 0.00 58.73 61.78 1c15 h TYR 68 Cb 0.03 -0.26 -0.02 0.00 1.54 0.00 0.00 36.73 38.02 1c15 h TYR 68 CO 0.00 0.68 -0.02 0.28 -1.64 0.00 0.00 178.16 177.46 1c15 h VAL 69 N 0.78 1.25 -0.28 1.81 2.07 -1.39 -2.66 116.25 117.83 1c15 h VAL 69 Ca 0.19 -1.04 -0.10 0.00 0.82 0.00 0.00 66.70 66.57 1c15 h VAL 69 Cb 0.18 0.90 -0.01 0.00 -1.52 0.00 0.00 31.29 30.84 1c15 h VAL 69 CO -0.02 0.36 -0.25 -1.28 0.02 0.00 0.00 177.57 176.41 1c15 h SER 70 N 0.74 0.55 -0.07 0.57 0.87 -1.16 -2.54 113.55 112.51 1c15 h SER 70 Ca 0.14 -0.19 0.02 0.00 -1.23 0.00 0.00 61.79 60.53 1c15 h SER 70 Cb 0.48 -0.15 -0.00 0.00 -0.44 0.00 0.00 62.40 62.29 1c15 h SER 70 CO 0.02 0.79 0.05 0.15 -0.53 0.00 0.00 176.83 177.31 1c15 h PHE 71 N 0.48 0.00 -0.01 2.24 3.57 -0.90 0.28 116.94 122.60 1c15 h PHE 71 Ca 0.07 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.57 1c15 h PHE 71 Cb 0.69 0.00 -0.00 0.00 2.79 0.00 0.00 35.95 39.43 1c15 h PHE 71 CO 0.03 0.00 -0.01 -0.92 -2.23 0.00 0.00 178.31 175.18 1c15 h TYR 72 N 0.00 0.02 0.00 0.41 3.20 -1.41 -3.03 116.97 116.16 1c15 h TYR 72 Ca 0.03 -0.01 -0.14 0.00 3.14 0.00 0.00 58.73 61.76 1c15 h TYR 72 Cb 0.14 -0.00 -0.02 0.00 1.54 0.00 0.00 36.73 38.39 1c15 h TYR 72 CO 0.00 0.53 -0.65 -0.97 -1.64 0.00 0.00 178.16 175.43 1c15 h ASN 73 N -0.50 0.00 -0.47 -2.11 -1.24 -1.44 -2.66 115.58 107.16 1c15 h ASN 73 Ca 0.00 0.00 -0.01 0.00 0.71 0.00 0.00 56.30 57.00 1c15 h ASN 73 Cb 0.53 0.00 -0.02 0.00 0.73 0.00 0.00 38.32 39.55 1c15 h ASN 73 CO 0.00 0.65 0.26 0.00 -1.29 0.00 0.00 177.43 177.05 1c15 h ALA 74 N 1.35 1.53 0.13 1.57 0.00 -0.48 -1.84 119.26 121.53 1c15 h ALA 74 Ca -0.01 -0.09 -0.31 0.00 0.00 0.00 0.00 54.91 54.51 1c15 h ALA 74 Cb 1.19 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.77 1c15 h ALA 74 CO 0.08 0.39 -1.55 -0.07 0.00 0.00 0.00 179.25 178.11 1c15 h LEU 75 N 0.69 0.43 -0.91 0.00 3.38 -1.47 -3.28 115.31 114.16 1c15 h LEU 75 Ca 0.18 -0.60 0.00 0.00 0.09 0.00 0.00 57.88 57.55 1c15 h LEU 75 Cb 0.04 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 40.64 1c15 h LEU 75 CO -0.03 1.50 0.00 0.18 0.09 0.00 0.00 178.44 180.18 1c15 n LEU 76 N -3.48 0.66 0.20 1.67 4.77 -1.01 -2.77 117.00 117.04 1c15 n LEU 76 Ca -0.17 0.70 0.18 0.00 -0.03 0.00 0.00 56.01 56.69 1c15 n LEU 76 Cb 1.05 -0.64 0.81 0.00 -2.33 0.00 0.00 43.42 42.30 1c15 n LEU 76 CO 0.51 -0.67 1.16 -0.74 -1.33 0.00 0.00 177.39 176.32 1c15 h HIS 77 N 0.00 0.00 0.00 -1.77 2.76 -1.40 -3.35 115.15 111.40 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 0.28 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.24 1c15 h HIS 77 CO 0.00 0.00 0.00 0.39 -1.30 0.00 0.00 177.93 177.02 1c15 n GLU 78 N -3.50 0.00 -2.68 5.26 1.02 -1.11 -5.04 120.64 114.59 1c15 n GLU 78 Ca 0.03 0.00 -0.05 0.00 -0.02 0.00 0.00 57.16 57.12 1c15 n GLU 78 Cb 0.46 -0.09 0.07 0.00 -0.02 0.00 0.00 31.44 31.85 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 -0.44 1.08 0.62 0.00 -1.24 -4.99 105.19 103.33 1c15 n GLY 79 Ca 0.00 0.28 0.08 0.00 0.00 0.00 0.00 46.02 46.37 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 -0.04 1.05 -0.35 1.61 4.02 -1.20 -4.64 117.16 117.61 1c15 n TYR 80 Ca -0.10 -0.70 0.28 0.00 -0.01 0.00 0.00 57.90 57.36 1c15 n TYR 80 Cb 0.73 -0.24 0.59 0.00 -0.02 0.00 0.00 39.34 40.39 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 2.60 0.24 -0.02 -0.72 3.64 -1.89 0.88 116.57 121.30 1c15 h LYS 81 Ca 0.00 -0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.34 1c15 h LYS 81 Cb 1.31 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 33.08 1c15 h LYS 81 CO 0.19 0.16 -0.07 -0.44 -2.27 0.00 0.00 179.45 177.03 1c15 h ASP 82 N 0.25 0.10 -0.00 4.20 5.19 -1.99 -0.90 116.42 123.26 1c15 h ASP 82 Ca 0.64 -0.62 -0.00 0.00 -0.62 0.00 0.00 57.03 56.43 1c15 h ASP 82 Cb 1.89 -0.03 -0.00 0.00 0.18 0.00 0.00 39.33 41.38 1c15 h ASP 82 CO -0.26 0.70 -0.00 0.25 -3.12 0.00 0.00 179.24 176.81 1c15 h LEU 83 N -0.50 0.01 -1.98 1.55 6.46 -1.31 -3.02 115.31 116.52 1c15 h LEU 83 Ca -0.00 -0.47 -0.01 0.00 -0.12 0.00 0.00 57.88 57.27 1c15 h LEU 83 Cb 0.69 -0.00 -0.00 0.00 -0.73 0.00 0.00 40.66 40.62 1c15 h LEU 83 CO 0.01 0.48 -0.07 0.00 -0.62 0.00 0.00 178.44 178.24 1c15 h ALA 84 N 0.53 1.72 -0.78 1.25 0.00 0.58 -2.31 119.26 120.25 1c15 h ALA 84 Ca 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 54.91 54.86 1c15 h ALA 84 Cb 0.47 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.21 1c15 h ALA 84 CO 0.00 0.09 0.52 0.00 0.00 0.00 0.00 179.25 179.85 1c15 h ALA 85 N 1.93 0.99 -0.05 0.00 0.00 -1.03 0.12 119.26 121.22 1c15 h ALA 85 Ca -0.00 -0.05 -0.06 0.00 0.00 0.00 0.00 54.91 54.80 1c15 h ALA 85 Cb 0.14 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 1c15 h ALA 85 CO 0.01 0.39 -0.24 1.25 0.00 0.00 0.00 179.25 180.66 1c15 h LEU 86 N 1.05 0.08 0.00 0.00 5.85 -1.41 -1.05 115.31 119.83 1c15 h LEU 86 Ca 0.29 -0.02 -0.18 0.00 0.84 0.00 0.00 57.88 58.81 1c15 h LEU 86 Cb -0.11 -0.02 -0.03 0.00 0.37 0.00 0.00 40.66 40.87 1c15 h LEU 86 CO -0.07 0.33 -0.93 -0.07 -0.34 0.00 0.00 178.44 177.37 1c15 h LEU 87 N 0.08 0.00 0.04 2.25 3.38 -1.29 -3.11 115.31 116.66 1c15 h LEU 87 Ca 0.01 0.00 -0.12 0.00 0.09 0.00 0.00 57.88 57.86 1c15 h LEU 87 Cb 0.48 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.24 1c15 h LEU 87 CO 0.03 0.79 -0.49 -0.74 0.09 0.00 0.00 178.44 178.12 1c15 h HIS 88 N 0.00 0.42 0.00 1.13 2.76 -0.38 -3.20 115.15 115.88 1c15 h HIS 88 Ca -0.05 -0.26 0.00 0.00 -2.20 0.00 0.00 60.37 57.87 1c15 h HIS 88 Cb 1.64 -0.04 0.00 0.00 1.55 0.00 0.00 27.41 30.57 1c15 h HIS 88 CO 0.00 1.12 0.00 -0.44 -1.30 0.00 0.00 177.93 177.31 1c15 h ASP 89 N -0.40 0.00 1.65 3.26 5.19 -1.33 -1.77 116.42 123.01 1c15 h ASP 89 Ca -0.07 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.34 1c15 h ASP 89 Cb 1.29 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.80 1c15 h ASP 89 CO 0.10 0.00 -0.09 1.23 -3.12 0.00 0.00 179.24 177.36 1c15 h GLY 90 N 1.24 0.00 0.73 2.75 0.00 -1.55 -3.09 103.07 103.14 1c15 h GLY 90 Ca 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.31 1c15 h GLY 90 CO 0.00 0.00 -0.16 -2.22 0.00 0.00 0.00 176.54 174.16 1c15 h ILE 91 N 0.00 0.65 -0.01 2.60 2.04 -1.32 -3.32 117.51 118.15 1c15 h ILE 91 Ca 0.00 -0.48 -0.00 0.00 1.00 0.00 0.00 64.86 65.37 1c15 h ILE 91 Cb 0.87 0.89 -0.00 0.00 -0.74 0.00 0.00 36.82 37.84 1c15 h ILE 91 CO 0.00 0.09 -0.01 1.55 0.00 0.00 0.00 178.15 179.78 1c15 h PRO 92 N -0.74 0.02 -6.51 2.37 0.13 -1.69 -3.26 132.00 122.31 1c15 h PRO 92 Ca -0.05 -0.01 -0.70 0.00 -0.87 0.00 0.00 66.00 64.38 1c15 h PRO 92 Cb 0.50 0.00 -0.27 0.00 0.13 0.00 0.00 31.00 31.37 1c15 h PRO 92 CO 0.08 0.57 -0.84 0.08 -0.23 0.00 0.00 178.00 177.66 1c15 s VAL 93 N -3.99 2.50 -0.04 1.56 1.01 -1.17 -4.90 120.40 115.37 1c15 s VAL 93 Ca -0.16 -1.00 0.01 0.00 0.00 0.00 0.00 61.98 60.83 1c15 s VAL 93 Cb 0.01 -1.94 -0.01 0.00 0.00 0.00 0.00 36.38 34.45 1c15 s VAL 93 CO 0.68 0.54 0.06 0.52 0.00 0.00 0.00 175.10 176.90 1c15 n VAL 94 N 2.25 0.00 0.04 2.92 0.31 -1.26 -3.95 118.33 118.64 1c15 n VAL 94 Ca -0.16 -0.48 -0.01 0.00 -0.01 0.00 0.00 64.34 63.67 1c15 n VAL 94 Cb 0.52 1.00 -0.01 0.00 -0.91 0.00 0.00 33.84 34.44 1c15 n VAL 94 CO 0.00 0.00 0.00 -1.28 -1.32 0.00 0.00 176.83 174.23 1c15 h SER 95 N 0.01 -0.08 0.00 4.52 0.87 -1.94 -3.40 113.55 113.53 1c15 h SER 95 Ca 0.00 0.00 -0.38 0.00 -1.23 0.00 0.00 61.79 60.18 1c15 h SER 95 Cb 0.02 0.02 -0.07 0.00 -0.44 0.00 0.00 62.40 61.93 1c15 h SER 95 CO 0.00 -0.06 -2.44 -1.20 -0.53 0.00 0.00 176.83 172.61 1c15 n SER 96 N -2.27 2.04 0.00 6.23 7.64 -1.26 -5.23 113.62 120.77 1c15 n SER 96 Ca -0.01 -0.10 0.02 0.00 1.01 0.00 0.00 58.87 59.79 1c15 n SER 96 Cb 0.04 -0.43 0.13 0.00 -1.01 0.00 0.00 64.21 62.95 1c15 n SER 96 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83