#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jhb h GLN 3 N 0.00 -0.11 0.00 0.00 4.20 -1.99 -3.35 115.11 113.86 1jhb h GLN 3 Ca 0.00 0.01 -0.04 0.00 0.06 0.00 0.00 58.65 58.68 1jhb h GLN 3 Cb 0.00 0.03 -0.01 0.00 0.30 0.00 0.00 27.48 27.80 1jhb h GLN 3 CO 0.00 -0.08 -0.18 0.93 -0.67 0.00 0.00 178.83 178.83 1jhb h GLU 4 N -0.29 0.00 -0.60 1.46 3.07 -2.02 -0.48 114.58 115.72 1jhb h GLU 4 Ca -0.01 0.00 0.12 0.00 -0.50 0.00 0.00 59.36 58.97 1jhb h GLU 4 Cb 0.09 0.00 -0.03 0.00 -0.84 0.00 0.00 28.75 27.97 1jhb h GLU 4 CO 0.02 0.18 0.41 0.35 -1.40 0.00 0.00 179.01 178.57 1jhb h PHE 5 N 0.00 0.31 0.00 4.33 3.04 -1.99 0.10 116.94 122.74 1jhb h PHE 5 Ca -0.00 0.01 0.00 0.00 3.98 0.00 0.00 57.97 61.96 1jhb h PHE 5 Cb 0.77 -0.10 0.00 0.00 2.56 0.00 0.00 35.95 39.18 1jhb h PHE 5 CO 0.00 0.14 -0.51 0.28 -2.02 0.00 0.00 178.31 176.19 1jhb n VAL 6 N -4.45 1.38 0.25 1.41 0.31 -0.96 -4.25 118.33 112.02 1jhb n VAL 6 Ca 0.10 0.22 0.10 0.00 -0.01 0.00 0.00 64.34 64.75 1jhb n VAL 6 Cb 0.46 -2.37 0.66 0.00 -0.91 0.00 0.00 33.84 31.68 1jhb n VAL 6 CO 0.00 0.00 0.00 0.78 -1.32 0.00 0.00 176.83 176.29 1jhb h ASN 7 N -0.97 0.00 1.00 4.52 2.35 -0.81 -0.81 115.58 120.85 1jhb h ASN 7 Ca 0.00 0.00 -0.11 0.00 -0.55 0.00 0.00 56.30 55.64 1jhb h ASN 7 Cb 0.51 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.86 1jhb h ASN 7 CO 0.00 0.12 -1.06 0.00 -1.65 0.00 0.00 177.43 174.85 1jhb h LYS 9 N 0.00 0.62 -6.89 0.00 1.79 -1.21 -3.44 116.57 107.44 1jhb h LYS 9 Ca -0.09 -0.53 -0.47 0.00 -2.18 0.00 0.00 60.65 57.38 1jhb h LYS 9 Cb 1.39 0.12 -0.02 0.00 -1.58 0.00 0.00 32.23 32.14 1jhb h LYS 9 CO 0.04 1.15 0.23 0.42 -1.08 0.00 0.00 179.45 180.21 1jhb s ILE 10 N -3.61 4.50 0.10 1.86 1.01 -1.09 -4.96 121.20 119.01 1jhb s ILE 10 Ca -0.08 1.29 -0.12 0.00 0.00 0.00 0.00 60.65 61.74 1jhb s ILE 10 Cb 0.09 -3.65 0.01 0.00 0.01 0.00 0.00 42.46 38.93 1jhb s ILE 10 CO 0.88 -0.20 0.27 0.00 0.00 0.00 0.00 174.94 175.89 1jhb s GLN 11 N -2.95 0.94 -0.39 2.79 1.03 -1.26 -4.88 119.66 114.93 1jhb s GLN 11 Ca 0.57 -0.86 -0.29 0.00 0.04 0.00 0.00 55.36 54.82 1jhb s GLN 11 Cb -0.11 0.39 0.01 0.00 0.03 0.00 0.00 33.01 33.34 1jhb s GLN 11 CO 0.16 -0.33 1.34 -1.25 -2.54 0.00 0.00 175.29 172.67 1jhb s PRO 12 N -3.84 3.68 0.00 9.60 0.04 -1.26 -2.58 135.00 140.64 1jhb s PRO 12 Ca 0.04 0.96 0.00 0.00 0.04 0.00 0.00 61.00 62.04 1jhb s PRO 12 Cb 0.04 -3.97 0.00 0.00 0.04 0.00 0.00 34.50 30.61 1jhb s PRO 12 CO -0.11 -1.43 0.00 0.41 0.04 0.00 0.00 177.00 175.91 1jhb n GLY 13 N 4.85 1.25 3.49 0.56 0.00 -1.26 -4.97 105.19 109.10 1jhb n GLY 13 Ca 0.15 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.94 1jhb n GLY 13 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1jhb s LYS 14 N -0.41 1.70 -0.24 1.61 2.20 -1.07 -4.94 119.74 118.59 1jhb s LYS 14 Ca 0.00 -1.89 0.01 0.00 -0.36 0.00 0.00 55.97 53.74 1jhb s LYS 14 Cb 0.00 -1.35 0.06 0.00 -1.51 0.00 0.00 37.83 35.02 1jhb s LYS 14 CO 0.00 0.03 -0.07 0.08 -0.36 0.00 0.00 175.35 175.03 1jhb s VAL 15 N -2.88 1.72 -0.03 4.02 1.01 0.47 -0.71 120.40 124.01 1jhb s VAL 15 Ca 0.32 -1.34 0.08 0.00 0.00 0.00 0.00 61.98 61.04 1jhb s VAL 15 Cb 0.05 -1.93 -0.02 0.00 0.00 0.00 0.00 36.38 34.47 1jhb s VAL 15 CO 0.14 -0.07 -0.26 -0.69 0.00 0.00 0.00 175.10 174.22 1jhb s VAL 16 N 1.31 2.05 -0.17 2.92 1.01 0.18 -0.61 120.40 127.08 1jhb s VAL 16 Ca -0.07 -1.10 -0.02 0.00 0.00 0.00 0.00 61.98 60.79 1jhb s VAL 16 Cb -0.19 -1.71 0.05 0.00 0.00 0.00 0.00 36.38 34.53 1jhb s VAL 16 CO -0.06 0.58 0.01 -0.69 0.00 0.00 0.00 175.10 174.94 1jhb s VAL 17 N -0.53 0.64 -0.21 2.92 1.01 -0.32 -0.36 120.40 123.54 1jhb s VAL 17 Ca 0.08 -0.46 -0.29 0.00 0.00 0.00 0.00 61.98 61.30 1jhb s VAL 17 Cb -0.11 -1.01 0.00 0.00 0.00 0.00 0.00 36.38 35.27 1jhb s VAL 17 CO -0.00 -0.05 1.12 -0.36 0.00 0.00 0.00 175.10 175.80 1jhb s PHE 18 N 1.82 3.17 0.08 5.22 0.08 -1.02 -0.21 117.98 127.12 1jhb s PHE 18 Ca 0.00 1.31 -0.01 0.00 0.12 0.00 0.00 56.93 58.35 1jhb s PHE 18 Cb -0.16 -3.36 -0.04 0.00 -0.57 0.00 0.00 43.02 38.89 1jhb s PHE 18 CO -0.07 -0.90 -0.01 0.96 -0.10 0.00 0.00 175.22 175.10 1jhb s ILE 19 N 3.32 0.26 0.01 0.64 -5.25 -0.48 -2.54 121.20 117.15 1jhb s ILE 19 Ca 0.48 -1.85 0.08 0.00 -0.99 0.00 0.00 60.65 58.37 1jhb s ILE 19 Cb -0.17 -1.67 -0.02 0.00 2.95 0.00 0.00 42.46 43.55 1jhb s ILE 19 CO 0.09 -0.86 -0.26 -1.59 -1.79 0.00 0.00 174.94 170.54 1jhb s LYS 20 N -3.94 1.94 0.55 0.37 -2.85 -1.26 -0.41 119.74 114.14 1jhb s LYS 20 Ca 0.12 -1.00 0.33 0.00 -1.00 0.00 0.00 55.97 54.42 1jhb s LYS 20 Cb 0.08 -1.98 1.32 0.00 -2.06 0.00 0.00 37.83 35.19 1jhb s LYS 20 CO -0.07 0.53 1.97 -1.00 0.10 0.00 0.00 175.35 176.88 1jhb h PRO 21 N 5.19 0.00 -0.96 1.78 0.13 -1.98 -3.02 132.00 133.14 1jhb h PRO 21 Ca -0.44 0.00 -0.10 0.00 -0.87 0.00 0.00 66.00 64.59 1jhb h PRO 21 Cb 1.13 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 32.20 1jhb h PRO 21 CO 0.45 0.01 0.13 0.25 -0.23 0.00 0.00 178.00 178.61 1jhb n THR 22 N -3.10 1.36 -4.48 1.56 -2.24 -1.26 -4.71 114.28 101.41 1jhb n THR 22 Ca 0.01 -0.51 -0.22 0.00 -2.27 0.00 0.00 64.05 61.06 1jhb n THR 22 Cb 0.32 -0.70 -0.16 0.00 -2.10 0.00 0.00 70.33 67.69 1jhb n THR 22 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1jhb h PRO 24 N 6.45 0.00 0.00 0.00 0.13 -1.88 -3.24 132.00 133.46 1jhb h PRO 24 Ca -0.33 0.00 -0.15 0.00 -0.87 0.00 0.00 66.00 64.65 1jhb h PRO 24 Cb 1.17 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.28 1jhb h PRO 24 CO 0.48 0.47 -0.72 1.88 -0.23 0.00 0.00 178.00 179.89 1jhb h TYR 25 N 0.00 0.00 -0.18 1.56 -1.99 -1.94 -0.89 116.97 113.52 1jhb h TYR 25 Ca -0.00 0.00 -0.00 0.00 2.00 0.00 0.00 58.73 60.72 1jhb h TYR 25 Cb 1.16 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 39.88 1jhb h TYR 25 CO 0.00 0.72 0.10 0.00 -0.00 0.00 0.00 178.16 178.98 1jhb h ARG 27 N 0.20 1.10 0.34 0.00 2.43 -1.51 -1.62 114.38 115.33 1jhb h ARG 27 Ca 0.07 -0.07 -0.00 0.00 -0.81 0.00 0.00 59.98 59.17 1jhb h ARG 27 Cb 0.06 -0.25 -0.03 0.00 -0.42 0.00 0.00 29.97 29.33 1jhb h ARG 27 CO -0.01 0.73 -0.46 -0.09 -1.51 0.00 0.00 179.97 178.63 1jhb h ARG 28 N 1.13 -0.82 -1.00 0.20 9.65 -0.78 -2.06 114.38 120.71 1jhb h ARG 28 Ca 0.33 0.06 0.13 0.00 -1.10 0.00 0.00 59.98 59.39 1jhb h ARG 28 Cb -0.08 0.19 -0.09 0.00 -1.39 0.00 0.00 29.97 28.60 1jhb h ARG 28 CO -0.09 -0.54 0.63 0.00 2.80 0.00 0.00 179.97 182.77 1jhb h ALA 29 N -0.55 1.54 0.18 2.80 0.00 -0.29 0.16 119.26 123.11 1jhb h ALA 29 Ca -0.03 0.02 0.01 0.00 0.00 0.00 0.00 54.91 54.92 1jhb h ALA 29 Cb 0.78 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.35 1jhb h ALA 29 CO -0.13 0.20 -0.24 1.96 0.00 0.00 0.00 179.25 181.04 1jhb h GLN 30 N 0.97 -0.47 -0.33 0.00 7.50 -1.07 0.23 115.11 121.95 1jhb h GLN 30 Ca 0.50 0.03 -0.13 0.00 0.50 0.00 0.00 58.65 59.56 1jhb h GLN 30 Cb 0.52 0.11 -0.01 0.00 0.05 0.00 0.00 27.48 28.15 1jhb h GLN 30 CO -0.27 -0.31 -0.28 1.05 -1.50 0.00 0.00 178.83 177.51 1jhb h GLU 31 N -0.49 0.78 -0.28 1.46 4.11 -0.54 0.21 114.58 119.84 1jhb h GLU 31 Ca 0.01 -0.39 0.07 0.00 0.07 0.00 0.00 59.36 59.11 1jhb h GLU 31 Cb 0.48 0.01 -0.07 0.00 0.50 0.00 0.00 28.75 29.66 1jhb h GLU 31 CO -0.09 1.02 -0.20 0.82 0.07 0.00 0.00 179.01 180.62 1jhb h ILE 32 N 0.55 0.45 0.01 -1.06 2.04 -0.72 -1.18 117.51 117.60 1jhb h ILE 32 Ca 0.06 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 65.89 1jhb h ILE 32 Cb 0.86 0.45 0.00 0.00 -0.74 0.00 0.00 36.82 37.39 1jhb h ILE 32 CO 0.07 0.00 -0.12 -0.07 0.00 0.00 0.00 178.15 178.03 1jhb h LEU 33 N -0.18 0.09 -0.55 1.44 3.38 -0.81 -3.34 115.31 115.34 1jhb h LEU 33 Ca 0.15 -0.85 0.00 0.00 0.09 0.00 0.00 57.88 57.27 1jhb h LEU 33 Cb 0.41 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.13 1jhb h LEU 33 CO -0.39 0.94 0.00 -0.24 0.09 0.00 0.00 178.44 178.84 1jhb n SER 34 N -4.59 0.51 0.22 -0.43 2.88 0.72 -1.73 113.62 111.21 1jhb n SER 34 Ca -0.10 0.63 0.10 0.00 -1.33 0.00 0.00 58.87 58.17 1jhb n SER 34 Cb 0.47 -0.74 0.41 0.00 -0.75 0.00 0.00 64.21 63.60 1jhb n SER 34 CO 0.00 0.00 0.00 1.56 -1.23 0.00 0.00 175.04 175.37 1jhb h GLN 35 N 0.00 0.00 -7.06 -1.46 4.20 -1.33 -3.43 115.11 106.02 1jhb h GLN 35 Ca 0.00 0.00 -0.47 0.00 0.06 0.00 0.00 58.65 58.24 1jhb h GLN 35 Cb 0.33 0.00 0.02 0.00 0.30 0.00 0.00 27.48 28.14 1jhb h GLN 35 CO 0.00 0.22 0.39 -0.51 -0.67 0.00 0.00 178.83 178.25 1jhb s LEU 36 N -6.63 3.87 -0.24 1.46 2.01 -0.70 -4.99 118.68 113.46 1jhb s LEU 36 Ca 0.02 1.93 -0.29 0.00 0.01 0.00 0.00 54.13 55.80 1jhb s LEU 36 Cb 0.09 -4.53 -0.03 0.00 0.01 0.00 0.00 46.19 41.74 1jhb s LEU 36 CO 0.64 -0.75 1.66 -2.16 1.01 0.00 0.00 176.35 176.76 1jhb s PRO 37 N -3.17 3.71 -0.02 1.29 0.04 -1.26 -4.99 135.00 130.59 1jhb s PRO 37 Ca 0.66 1.64 0.05 0.00 0.04 0.00 0.00 61.00 63.39 1jhb s PRO 37 Cb -0.17 -4.07 -0.01 0.00 0.04 0.00 0.00 34.50 30.29 1jhb s PRO 37 CO 0.20 -1.40 -0.18 0.42 0.04 0.00 0.00 177.00 176.08 1jhb s ILE 38 N 5.52 1.47 -0.13 0.56 1.01 -1.26 -4.00 121.20 124.36 1jhb s ILE 38 Ca 0.73 -0.78 -0.39 0.00 0.00 0.00 0.00 60.65 60.22 1jhb s ILE 38 Cb -0.25 -1.23 -0.16 0.00 0.01 0.00 0.00 42.46 40.83 1jhb s ILE 38 CO 0.30 0.42 1.57 0.29 0.00 0.00 0.00 174.94 177.52 1jhb n LYS 39 N 2.79 1.11 -1.67 2.79 4.76 0.73 -4.62 118.16 124.04 1jhb n LYS 39 Ca -0.16 0.40 -0.42 0.00 -2.87 0.00 0.00 58.31 55.26 1jhb n LYS 39 Cb 0.53 -2.06 -0.03 0.00 -1.84 0.00 0.00 35.03 31.63 1jhb n LYS 39 CO 0.00 0.00 0.00 0.94 -1.37 0.00 0.00 177.40 176.97 1jhb n GLN 40 N 4.12 2.81 0.00 1.97 -0.06 -1.26 -0.66 117.38 124.30 1jhb n GLN 40 Ca 0.23 1.03 0.00 0.00 -2.00 0.00 0.00 57.00 56.26 1jhb n GLN 40 Cb 0.15 -2.95 0.00 0.00 -4.06 0.00 0.00 30.24 23.38 1jhb n GLN 40 CO 0.00 0.00 0.00 0.41 -0.20 0.00 0.00 177.06 177.27 1jhb n GLY 41 N 4.41 1.08 0.15 1.69 0.00 -1.26 -4.96 105.19 106.29 1jhb n GLY 41 Ca 0.19 0.00 0.01 0.00 0.00 0.00 0.00 46.02 46.22 1jhb n GLY 41 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1jhb h LEU 42 N 0.00 0.00 -9.07 0.99 3.38 -1.19 -3.42 115.31 106.00 1jhb h LEU 42 Ca 0.00 0.00 -0.59 0.00 0.09 0.00 0.00 57.88 57.38 1jhb h LEU 42 Cb 0.00 0.00 -0.08 0.00 0.09 0.00 0.00 40.66 40.67 1jhb h LEU 42 CO 0.00 0.57 0.53 -0.22 0.09 0.00 0.00 178.44 179.40 1jhb s LEU 43 N -7.24 4.10 -0.26 1.67 1.98 -1.25 -0.39 118.68 117.28 1jhb s LEU 43 Ca -0.00 1.13 -0.01 0.00 -2.89 0.00 0.00 54.13 52.36 1jhb s LEU 43 Cb 0.11 -3.27 0.08 0.00 0.66 0.00 0.00 46.19 43.77 1jhb s LEU 43 CO 0.74 -0.53 0.05 -0.70 -1.89 0.00 0.00 176.35 174.03 1jhb s GLU 44 N 2.79 0.85 -0.68 1.98 2.12 0.22 -4.99 118.70 120.99 1jhb s GLU 44 Ca 0.37 -0.87 -0.25 0.00 0.36 0.00 0.00 54.97 54.59 1jhb s GLU 44 Cb -0.15 -2.14 0.05 0.00 0.26 0.00 0.00 34.13 32.15 1jhb s GLU 44 CO 0.08 -0.82 1.09 -0.06 -0.54 0.00 0.00 175.26 175.01 1jhb s PHE 45 N 1.65 2.53 -0.53 5.30 0.08 -1.26 -1.18 117.98 124.57 1jhb s PHE 45 Ca 0.04 -0.28 -0.26 0.00 0.12 0.00 0.00 56.93 56.55 1jhb s PHE 45 Cb -0.17 -4.41 0.03 0.00 -0.57 0.00 0.00 43.02 37.90 1jhb s PHE 45 CO -0.17 -1.78 1.01 0.08 -0.10 0.00 0.00 175.22 174.26 1jhb s VAL 46 N 4.71 4.31 -0.46 -0.44 1.01 0.71 -4.92 120.40 125.33 1jhb s VAL 46 Ca 0.28 0.62 -0.27 0.00 0.00 0.00 0.00 61.98 62.62 1jhb s VAL 46 Cb -0.13 -4.56 -0.03 0.00 0.00 0.00 0.00 36.38 31.66 1jhb s VAL 46 CO 0.13 -1.08 1.94 -0.62 0.00 0.00 0.00 175.10 175.47 1jhb s ASP 47 N 2.68 5.40 0.46 3.32 -1.08 -1.26 -1.38 116.67 124.81 1jhb s ASP 47 Ca 0.36 0.92 0.31 0.00 -0.52 0.00 0.00 52.55 53.62 1jhb s ASP 47 Cb -0.10 -2.52 1.30 0.00 -1.46 0.00 0.00 42.92 40.14 1jhb s ASP 47 CO 0.24 -2.17 1.92 0.16 0.52 0.00 0.00 175.17 175.83 1jhb h ILE 48 N 6.99 0.00 -0.14 4.11 3.07 -1.11 -2.74 117.51 127.70 1jhb h ILE 48 Ca -0.30 -0.39 0.00 0.00 1.55 0.00 0.00 64.86 65.73 1jhb h ILE 48 Cb 1.19 1.30 0.00 0.00 -0.27 0.00 0.00 36.82 39.03 1jhb h ILE 48 CO 1.12 0.00 0.00 0.35 -1.05 0.00 0.00 178.15 178.57 1jhb n THR 49 N -2.81 0.18 0.31 0.16 -2.24 -1.26 -1.85 114.28 106.76 1jhb n THR 49 Ca 0.01 -0.19 0.19 0.00 -2.27 0.00 0.00 64.05 61.79 1jhb n THR 49 Cb 0.26 0.08 1.03 0.00 -2.10 0.00 0.00 70.33 69.61 1jhb n THR 49 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1jhb h ALA 50 N 3.41 1.29 -3.00 6.98 0.00 -1.87 -3.41 119.26 122.66 1jhb h ALA 50 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1jhb h ALA 50 Cb 0.21 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.00 1jhb h ALA 50 CO 0.00 -0.11 0.00 0.25 0.00 0.00 0.00 179.25 179.39 1jhb n THR 51 N -3.30 0.00 -0.70 0.00 -2.24 -1.26 -5.03 114.28 101.74 1jhb n THR 51 Ca -0.02 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.76 1jhb n THR 51 Cb 0.17 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.40 1jhb n THR 51 CO 0.00 0.00 0.00 -3.20 -0.57 0.00 0.00 175.07 171.30 1jhb n ASN 52 N 0.00 0.35 0.00 3.42 5.15 -1.26 -4.83 115.26 118.10 1jhb n ASN 52 Ca 0.00 -1.06 0.02 0.00 -0.60 0.00 0.00 54.58 52.95 1jhb n ASN 52 Cb 0.00 0.00 0.11 0.00 -0.53 0.00 0.00 39.78 39.36 1jhb n ASN 52 CO 0.00 0.00 0.00 1.41 1.40 0.00 0.00 177.26 180.07 1jhb n HIS 53 N -0.03 0.00 -0.16 1.20 8.25 -1.26 -3.27 115.22 119.94 1jhb n HIS 53 Ca 0.00 0.00 -0.08 0.00 -0.26 0.00 0.00 57.72 57.38 1jhb n HIS 53 Cb 0.22 -0.15 -0.06 0.00 1.12 0.00 0.00 29.99 31.11 1jhb n HIS 53 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1jhb h THR 54 N 0.00 0.00 -0.80 1.59 1.03 -1.69 0.18 112.91 113.22 1jhb h THR 54 Ca 0.00 0.00 0.14 0.00 -0.01 0.00 0.00 66.41 66.54 1jhb h THR 54 Cb 0.02 0.00 -0.09 0.00 -1.07 0.00 0.00 68.15 67.01 1jhb h THR 54 CO 0.00 0.00 0.39 0.78 -0.01 0.00 0.00 175.52 176.68 1jhb h ASN 55 N -0.15 0.45 0.08 0.00 2.35 -1.86 0.16 115.58 116.60 1jhb h ASN 55 Ca 0.07 0.09 -0.17 0.00 -0.55 0.00 0.00 56.30 55.74 1jhb h ASN 55 Cb 0.33 0.03 -0.00 0.00 0.05 0.00 0.00 38.32 38.72 1jhb h ASN 55 CO -0.47 0.19 -0.60 -0.33 -1.65 0.00 0.00 177.43 174.57 1jhb h GLU 56 N 0.57 0.53 0.11 0.81 5.08 -1.68 -2.72 114.58 117.28 1jhb h GLU 56 Ca 0.43 -0.36 -0.01 0.00 -1.00 0.00 0.00 59.36 58.43 1jhb h GLU 56 Cb 0.61 0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.91 1jhb h GLU 56 CO -0.36 0.97 -0.05 0.82 -1.00 0.00 0.00 179.01 179.39 1jhb h ILE 57 N 0.39 1.08 0.04 3.13 2.04 0.20 0.11 117.51 124.51 1jhb h ILE 57 Ca -0.00 -0.81 0.03 0.00 1.00 0.00 0.00 64.86 65.07 1jhb h ILE 57 Cb 1.16 1.59 -0.05 0.00 -0.74 0.00 0.00 36.82 38.78 1jhb h ILE 57 CO 0.11 0.19 -0.41 0.06 0.00 0.00 0.00 178.15 178.10 1jhb h GLN 58 N -0.53 -0.57 -0.87 2.37 3.07 -1.12 -0.34 115.11 117.12 1jhb h GLN 58 Ca -0.02 0.04 0.16 0.00 0.09 0.00 0.00 58.65 58.92 1jhb h GLN 58 Cb 0.43 0.13 -0.10 0.00 0.08 0.00 0.00 27.48 28.02 1jhb h GLN 58 CO 0.02 -0.38 0.45 -0.44 0.09 0.00 0.00 178.83 178.57 1jhb h ASP 59 N -0.60 0.53 -0.62 0.06 3.32 -1.46 -0.60 116.42 117.06 1jhb h ASP 59 Ca 0.04 0.10 -0.01 0.00 0.02 0.00 0.00 57.03 57.18 1jhb h ASP 59 Cb 0.66 0.02 -0.03 0.00 0.22 0.00 0.00 39.33 40.19 1jhb h ASP 59 CO -0.29 0.20 0.36 0.22 -1.72 0.00 0.00 179.24 178.02 1jhb h TYR 60 N 0.61 0.82 0.00 4.55 3.20 -0.15 -2.32 116.97 123.69 1jhb h TYR 60 Ca 0.48 -0.01 -0.01 0.00 3.14 0.00 0.00 58.73 62.34 1jhb h TYR 60 Cb 0.72 -0.27 -0.00 0.00 1.54 0.00 0.00 36.73 38.72 1jhb h TYR 60 CO -0.09 0.57 -0.03 -0.07 -1.64 0.00 0.00 178.16 176.91 1jhb h LEU 61 N 0.84 0.00 0.57 2.82 3.38 0.51 0.12 115.31 123.55 1jhb h LEU 61 Ca 0.22 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 58.16 1jhb h LEU 61 Cb 0.00 0.00 0.01 0.00 0.09 0.00 0.00 40.66 40.76 1jhb h LEU 61 CO -0.04 0.03 -0.27 -0.61 0.09 0.00 0.00 178.44 177.64 1jhb h GLN 62 N 0.00 -0.74 -0.33 1.13 -0.00 -0.90 0.12 115.11 114.39 1jhb h GLN 62 Ca -0.00 0.05 0.06 0.00 -0.00 0.00 0.00 58.65 58.76 1jhb h GLN 62 Cb 0.06 0.17 -0.05 0.00 0.00 0.00 0.00 27.48 27.66 1jhb h GLN 62 CO 0.00 -0.44 -0.00 0.37 0.00 0.00 0.00 178.83 178.76 1jhb h GLN 63 N -0.93 0.09 0.00 1.69 -0.00 -1.22 0.11 115.11 114.84 1jhb h GLN 63 Ca -0.08 -0.01 -0.17 0.00 -0.00 0.00 0.00 58.65 58.40 1jhb h GLN 63 Cb 0.64 -0.02 -0.02 0.00 0.00 0.00 0.00 27.48 28.08 1jhb h GLN 63 CO 0.13 0.06 -0.79 1.25 0.00 0.00 0.00 178.83 179.47 1jhb h LEU 64 N 0.09 0.00 0.00 -2.39 5.85 -0.81 -3.41 115.31 114.64 1jhb h LEU 64 Ca 0.16 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.88 1jhb h LEU 64 Cb 0.21 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.24 1jhb h LEU 64 CO -0.27 0.79 -0.72 0.35 -0.34 0.00 0.00 178.44 178.26 1jhb n THR 65 N -3.56 0.00 0.00 1.05 -2.24 0.40 -5.05 114.28 104.89 1jhb n THR 65 Ca -0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 1jhb n THR 65 Cb 0.77 -0.62 0.00 0.00 -2.10 0.00 0.00 70.33 68.38 1jhb n THR 65 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1jhb n GLY 66 N 2.25 1.11 3.55 3.38 0.00 0.35 -5.03 105.19 110.80 1jhb n GLY 66 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.89 1jhb n GLY 66 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jhb s ALA 67 N -2.00 -1.85 -1.39 4.61 0.00 -1.24 -4.95 121.76 114.95 1jhb s ALA 67 Ca 0.00 1.41 0.23 0.00 0.00 0.00 0.00 51.96 53.60 1jhb s ALA 67 Cb 0.00 -0.31 0.12 0.00 0.00 0.00 0.00 23.12 22.93 1jhb s ALA 67 CO 0.00 -0.37 1.15 2.89 0.00 0.00 0.00 175.76 179.43 1jhb n ARG 68 N 0.70 0.45 -1.99 0.00 1.85 -1.26 -2.47 116.66 113.94 1jhb n ARG 68 Ca -0.14 -0.34 -0.42 0.00 -1.00 0.00 0.00 57.85 55.96 1jhb n ARG 68 Cb 0.58 -1.49 -0.02 0.00 -1.05 0.00 0.00 32.46 30.47 1jhb n ARG 68 CO 0.00 0.00 0.00 0.95 -0.01 0.00 0.00 177.63 178.57 1jhb s THR 69 N -2.79 2.64 0.04 8.89 -4.23 -1.26 -4.63 115.64 114.30 1jhb s THR 69 Ca 0.14 0.52 0.03 0.00 -1.18 0.00 0.00 61.69 61.20 1jhb s THR 69 Cb 0.17 -3.33 -0.04 0.00 1.34 0.00 0.00 72.50 70.64 1jhb s THR 69 CO 0.71 0.07 0.01 0.68 -0.54 0.00 0.00 174.62 175.55 1jhb s VAL 70 N 0.23 4.15 0.70 2.29 -7.23 -1.26 -4.31 120.40 114.98 1jhb s VAL 70 Ca 0.62 -0.74 -0.15 0.00 -1.81 0.00 0.00 61.98 59.90 1jhb s VAL 70 Cb -0.42 -2.91 0.03 0.00 0.56 0.00 0.00 36.38 33.63 1jhb s VAL 70 CO 0.41 0.27 1.15 -2.16 -0.31 0.00 0.00 175.10 174.45 1jhb s PRO 71 N -1.89 2.42 -0.21 4.82 0.04 -1.26 -4.73 135.00 134.18 1jhb s PRO 71 Ca 0.23 1.54 -0.05 0.00 0.04 0.00 0.00 61.00 62.76 1jhb s PRO 71 Cb -0.12 -1.89 0.08 0.00 0.04 0.00 0.00 34.50 32.61 1jhb s PRO 71 CO 0.14 -1.57 0.11 0.50 0.04 0.00 0.00 177.00 176.22 1jhb s ARG 72 N -4.08 0.11 -0.12 4.56 3.52 -1.05 -3.58 118.95 118.30 1jhb s ARG 72 Ca 0.70 -0.22 -0.22 0.00 -0.13 0.00 0.00 55.73 55.85 1jhb s ARG 72 Cb -0.24 -1.56 -0.03 0.00 -1.56 0.00 0.00 34.95 31.56 1jhb s ARG 72 CO 0.44 -0.79 0.66 0.08 -0.81 0.00 0.00 175.30 174.88 1jhb s VAL 73 N 2.14 5.04 -0.47 7.11 1.01 -0.74 -2.43 120.40 132.07 1jhb s VAL 73 Ca 0.05 1.32 0.03 0.00 0.00 0.00 0.00 61.98 63.37 1jhb s VAL 73 Cb -0.16 -3.99 0.12 0.00 0.00 0.00 0.00 36.38 32.35 1jhb s VAL 73 CO -0.19 0.20 0.21 -0.36 0.00 0.00 0.00 175.10 174.96 1jhb s PHE 74 N 1.23 3.42 -0.22 5.22 0.08 0.51 -1.13 117.98 127.10 1jhb s PHE 74 Ca 0.33 -3.02 -0.23 0.00 0.12 0.00 0.00 56.93 54.13 1jhb s PHE 74 Cb -0.17 -2.92 -0.01 0.00 -0.57 0.00 0.00 43.02 39.35 1jhb s PHE 74 CO 0.14 -0.83 0.75 0.42 -0.10 0.00 0.00 175.22 175.60 1jhb s ILE 75 N 0.21 4.91 -1.02 0.64 1.09 -0.35 -0.65 121.20 126.03 1jhb s ILE 75 Ca 0.14 1.43 -0.15 0.00 -1.10 0.00 0.00 60.65 60.97 1jhb s ILE 75 Cb -0.23 -4.05 -0.00 0.00 -1.06 0.00 0.00 42.46 37.12 1jhb s ILE 75 CO -0.03 0.01 0.74 0.61 -0.10 0.00 0.00 174.94 176.16 1jhb n GLY 76 N 3.76 -1.08 1.53 6.18 0.00 0.12 -1.25 105.19 114.44 1jhb n GLY 76 Ca 0.03 0.48 -0.06 0.00 0.00 0.00 0.00 46.02 46.47 1jhb n GLY 76 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1jhb n LYS 77 N -3.60 -1.18 -4.76 1.61 4.81 -1.17 -4.58 118.16 109.30 1jhb n LYS 77 Ca -0.12 0.37 -0.26 0.00 -0.87 0.00 0.00 58.31 57.43 1jhb n LYS 77 Cb 0.60 -4.44 -0.16 0.00 0.02 0.00 0.00 35.03 31.04 1jhb n LYS 77 CO 0.00 0.00 0.00 0.34 1.17 0.00 0.00 177.40 178.91 1jhb s ASP 78 N -1.50 2.06 -0.19 3.14 -1.08 -0.38 -5.03 116.67 113.69 1jhb s ASP 78 Ca 0.00 -0.34 -0.28 0.00 -0.52 0.00 0.00 52.55 51.41 1jhb s ASP 78 Cb 0.00 -0.71 -0.00 0.00 -1.46 0.00 0.00 42.92 40.75 1jhb s ASP 78 CO 0.00 0.11 0.98 0.00 0.52 0.00 0.00 175.17 176.78 1jhb n ILE 80 N 5.02 0.18 0.00 0.00 -6.64 -0.28 -4.97 119.36 112.67 1jhb n ILE 80 Ca 0.09 -0.10 0.00 0.00 -1.77 0.00 0.00 62.75 60.97 1jhb n ILE 80 Cb 0.47 -0.24 0.00 0.00 -1.44 0.00 0.00 39.64 38.43 1jhb n ILE 80 CO 0.00 0.00 0.00 0.61 -1.77 0.00 0.00 176.55 175.39 1jhb n GLY 81 N 1.43 0.59 0.00 3.28 0.00 -1.25 -4.75 105.19 104.49 1jhb n GLY 81 Ca 0.06 -2.18 0.00 0.00 0.00 0.00 0.00 46.02 43.90 1jhb n GLY 81 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1jhb n GLY 82 N 0.00 1.74 0.27 -0.02 0.00 -1.26 -1.79 105.19 104.13 1jhb n GLY 82 Ca 0.00 -1.94 -0.08 0.00 0.00 0.00 0.00 46.02 44.00 1jhb n GLY 82 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jhb h SER 84 N 0.83 0.58 0.51 0.00 0.02 -1.95 -0.48 113.55 113.05 1jhb h SER 84 Ca 0.18 -0.30 -0.01 0.00 -0.84 0.00 0.00 61.79 60.82 1jhb h SER 84 Cb 0.35 -0.15 -0.02 0.00 0.14 0.00 0.00 62.40 62.72 1jhb h SER 84 CO 0.00 0.73 -0.42 0.44 -1.14 0.00 0.00 176.83 176.44 1jhb h ASP 85 N 0.40 -1.12 -0.89 3.07 3.32 -1.89 -3.01 116.42 116.30 1jhb h ASP 85 Ca 0.10 0.08 0.18 0.00 0.02 0.00 0.00 57.03 57.41 1jhb h ASP 85 Cb 0.43 0.36 -0.11 0.00 0.22 0.00 0.00 39.33 40.23 1jhb h ASP 85 CO 0.01 -0.60 0.45 0.25 -1.72 0.00 0.00 179.24 177.64 1jhb h LEU 86 N -0.92 0.51 0.10 1.55 5.85 -0.78 0.11 115.31 121.72 1jhb h LEU 86 Ca -0.05 0.11 -0.00 0.00 0.84 0.00 0.00 57.88 58.78 1jhb h LEU 86 Cb 0.79 0.04 0.00 0.00 0.37 0.00 0.00 40.66 41.86 1jhb h LEU 86 CO -0.02 0.15 -0.05 0.58 -0.34 0.00 0.00 178.44 178.77 1jhb h VAL 87 N 0.57 0.94 -0.00 1.05 2.07 -1.05 0.10 116.25 119.93 1jhb h VAL 87 Ca 0.52 -0.14 0.03 0.00 0.82 0.00 0.00 66.70 67.93 1jhb h VAL 87 Cb 0.85 1.04 -0.04 0.00 -1.52 0.00 0.00 31.29 31.61 1jhb h VAL 87 CO -0.42 0.03 -0.22 0.28 0.02 0.00 0.00 177.57 177.26 1jhb h SER 88 N -0.19 -0.65 -0.92 0.57 0.02 -0.90 -0.04 113.55 111.44 1jhb h SER 88 Ca -0.01 0.09 0.04 0.00 -0.84 0.00 0.00 61.79 61.07 1jhb h SER 88 Cb 0.16 0.27 -0.06 0.00 0.14 0.00 0.00 62.40 62.91 1jhb h SER 88 CO 0.02 -0.29 0.59 -0.07 -1.14 0.00 0.00 176.83 175.94 1jhb h LEU 89 N -0.35 0.97 -0.02 5.07 4.07 -1.05 0.79 115.31 124.80 1jhb h LEU 89 Ca 0.06 -0.00 -0.06 0.00 0.08 0.00 0.00 57.88 57.96 1jhb h LEU 89 Cb 0.43 -0.21 0.00 0.00 1.08 0.00 0.00 40.66 41.96 1jhb h LEU 89 CO -0.20 0.66 -0.22 -0.61 -1.08 0.00 0.00 178.44 176.98 1jhb h GLN 90 N 1.13 0.18 -0.02 1.13 -0.00 -0.07 0.27 115.11 117.74 1jhb h GLN 90 Ca 0.37 -0.17 -0.22 0.00 -0.00 0.00 0.00 58.65 58.63 1jhb h GLN 90 Cb 0.04 0.04 0.00 0.00 0.00 0.00 0.00 27.48 27.57 1jhb h GLN 90 CO -0.13 0.87 -0.90 0.37 0.00 0.00 0.00 178.83 179.03 1jhb h GLN 91 N -0.44 0.43 -0.02 1.69 -0.00 -0.82 -3.01 115.11 112.94 1jhb h GLN 91 Ca -0.02 -0.44 0.00 0.00 -0.00 0.00 0.00 58.65 58.19 1jhb h GLN 91 Cb 0.93 0.12 0.00 0.00 0.00 0.00 0.00 27.48 28.53 1jhb h GLN 91 CO 0.04 1.09 -0.20 0.45 0.00 0.00 0.00 178.83 180.22 1jhb n SER 92 N -3.77 1.72 0.00 -0.69 2.88 0.25 -4.99 113.62 109.03 1jhb n SER 92 Ca -0.06 -1.38 0.00 0.00 -1.33 0.00 0.00 58.87 56.09 1jhb n SER 92 Cb 0.81 0.16 0.00 0.00 -0.75 0.00 0.00 64.21 64.43 1jhb n SER 92 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1jhb n GLY 93 N 1.32 0.85 0.29 0.46 0.00 -0.45 -4.92 105.19 102.74 1jhb n GLY 93 Ca 0.14 0.00 0.03 0.00 0.00 0.00 0.00 46.02 46.19 1jhb n GLY 93 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1jhb h GLU 94 N 3.52 0.46 -0.89 1.61 4.57 -1.28 -1.22 114.58 121.34 1jhb h GLU 94 Ca 0.00 -0.05 0.13 0.00 -1.18 0.00 0.00 59.36 58.25 1jhb h GLU 94 Cb 0.00 -0.09 -0.07 0.00 -0.16 0.00 0.00 28.75 28.43 1jhb h GLU 94 CO 0.00 0.38 0.58 1.25 -1.18 0.00 0.00 179.01 180.04 1jhb h LEU 95 N 0.46 0.72 -0.06 1.64 5.85 -1.36 -1.90 115.31 120.65 1jhb h LEU 95 Ca 0.12 0.04 -0.03 0.00 0.84 0.00 0.00 57.88 58.84 1jhb h LEU 95 Cb 0.09 -0.11 -0.00 0.00 0.37 0.00 0.00 40.66 41.02 1jhb h LEU 95 CO -0.01 0.38 -0.09 -0.07 -0.34 0.00 0.00 178.44 178.31 1jhb h LEU 96 N 0.77 0.19 -0.18 2.25 3.38 -1.43 0.69 115.31 120.97 1jhb h LEU 96 Ca 0.44 -0.52 0.03 0.00 0.09 0.00 0.00 57.88 57.93 1jhb h LEU 96 Cb 0.61 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 41.27 1jhb h LEU 96 CO -0.20 0.67 -0.03 0.74 0.09 0.00 0.00 178.44 179.70 1jhb h THR 97 N -0.29 0.83 -0.59 0.22 2.02 -1.55 0.33 112.91 113.88 1jhb h THR 97 Ca 0.01 -0.01 0.02 0.00 0.77 0.00 0.00 66.41 67.20 1jhb h THR 97 Cb 0.62 0.82 -0.04 0.00 -1.74 0.00 0.00 68.15 67.82 1jhb h THR 97 CO 0.02 0.00 0.37 -0.09 0.37 0.00 0.00 175.52 176.19 1jhb h ARG 98 N 0.01 0.71 0.02 6.66 1.12 -1.07 -2.67 114.38 119.17 1jhb h ARG 98 Ca 0.09 -0.04 -0.00 0.00 -1.11 0.00 0.00 59.98 58.91 1jhb h ARG 98 Cb 0.13 -0.16 0.00 0.00 -0.01 0.00 0.00 29.97 29.93 1jhb h ARG 98 CO -0.18 0.47 -0.01 -0.07 -3.11 0.00 0.00 179.97 177.07 1jhb h LEU 99 N 0.73 -0.03 -1.82 3.80 4.07 -0.73 -3.35 115.31 117.99 1jhb h LEU 99 Ca 0.23 -0.33 -0.03 0.00 0.08 0.00 0.00 57.88 57.83 1jhb h LEU 99 Cb -0.01 0.01 -0.00 0.00 1.08 0.00 0.00 40.66 41.73 1jhb h LEU 99 CO -0.08 0.32 -0.13 0.50 -1.08 0.00 0.00 178.44 177.97 1jhb h LYS 100 N -0.37 0.00 -1.03 1.13 3.64 -0.58 0.10 116.57 119.46 1jhb h LYS 100 Ca -0.00 0.00 0.28 0.00 -1.27 0.00 0.00 60.65 59.66 1jhb h LYS 100 Cb 0.36 0.00 -0.12 0.00 -0.41 0.00 0.00 32.23 32.05 1jhb h LYS 100 CO 0.01 0.13 0.62 0.37 -2.27 0.00 0.00 179.45 178.30 1jhb h GLN 101 N 0.00 0.44 -0.03 1.90 -0.00 -1.65 -0.51 115.11 115.27 1jhb h GLN 101 Ca -0.00 -0.03 0.00 0.00 -0.00 0.00 0.00 58.65 58.62 1jhb h GLN 101 Cb 0.26 -0.10 0.00 0.00 0.00 0.00 0.00 27.48 27.64 1jhb h GLN 101 CO 0.02 0.29 0.00 0.44 0.00 0.00 0.00 178.83 179.58 1jhb n ILE 102 N -4.86 0.02 -1.45 2.39 -6.64 0.36 -4.93 119.36 104.25 1jhb n ILE 102 Ca 0.28 -0.22 0.00 0.00 -1.77 0.00 0.00 62.75 61.05 1jhb n ILE 102 Cb 0.87 0.31 0.00 0.00 -1.44 0.00 0.00 39.64 39.38 1jhb n ILE 102 CO 0.00 0.00 0.00 0.61 -1.77 0.00 0.00 176.55 175.39 1jhb n GLY 103 N 1.13 0.69 0.31 3.28 0.00 -0.20 -4.59 105.19 105.82 1jhb n GLY 103 Ca 0.19 -0.39 0.00 0.00 0.00 0.00 0.00 46.02 45.83 1jhb n GLY 103 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jhb n ALA 104 N -1.05 1.76 -1.89 4.61 0.00 -1.25 -4.75 120.51 117.94 1jhb n ALA 104 Ca 0.00 -0.03 -0.42 0.00 0.00 0.00 0.00 53.44 52.99 1jhb n ALA 104 Cb 0.42 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.84 1jhb n ALA 104 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1jhb s LEU 105 N -3.46 4.38 0.00 0.00 1.43 -1.26 -0.19 118.68 119.58 1jhb s LEU 105 Ca 0.00 2.66 0.28 0.00 -1.03 0.00 0.00 54.13 56.05 1jhb s LEU 105 Cb 0.00 -3.62 1.12 0.00 0.03 0.00 0.00 46.19 43.72 1jhb s LEU 105 CO 0.00 -0.74 1.78 1.67 0.23 0.00 0.00 176.35 179.29