#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sh4 s VAL 4 N 0.00 2.69 -0.05 0.00 1.01 -1.26 -4.99 120.40 117.80 1sh4 s VAL 4 Ca 0.00 0.38 0.11 0.00 0.00 0.00 0.00 61.98 62.47 1sh4 s VAL 4 Cb 0.00 -3.02 -0.23 0.00 0.00 0.00 0.00 36.38 33.12 1sh4 s VAL 4 CO 0.00 -0.14 0.62 2.29 0.00 0.00 0.00 175.10 177.87 1sh4 n LYS 5 N -2.08 0.64 0.00 2.72 -0.00 -1.26 -5.07 118.16 113.11 1sh4 n LYS 5 Ca 0.13 0.29 0.00 0.00 -0.00 0.00 0.00 58.31 58.73 1sh4 n LYS 5 Cb 0.50 -1.78 0.00 0.00 -0.00 0.00 0.00 35.03 33.75 1sh4 n LYS 5 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.40 178.06 1sh4 n TYR 6 N -3.08 0.00 -3.81 5.58 4.02 -1.26 -5.03 117.16 113.58 1sh4 n TYR 6 Ca -0.19 0.00 -0.30 0.00 -0.01 0.00 0.00 57.90 57.40 1sh4 n TYR 6 Cb 1.05 -1.19 -0.15 0.00 -0.02 0.00 0.00 39.34 39.03 1sh4 n TYR 6 CO 0.00 0.00 0.00 0.71 -1.01 0.00 0.00 176.86 176.56 1sh4 s TYR 7 N -1.08 2.29 0.40 -0.72 1.51 0.25 -4.93 117.35 115.07 1sh4 s TYR 7 Ca 0.00 -2.17 -0.24 0.00 -1.01 0.00 0.00 57.07 53.65 1sh4 s TYR 7 Cb 0.00 -2.06 -0.12 0.00 -0.11 0.00 0.00 41.96 39.67 1sh4 s TYR 7 CO 0.00 -0.88 0.75 0.25 -1.11 0.00 0.00 175.55 174.56 1sh4 n THR 8 N 4.50 2.07 -0.40 -0.71 -2.24 -1.25 -4.08 114.28 112.17 1sh4 n THR 8 Ca 0.01 -0.50 0.34 0.00 -2.27 0.00 0.00 64.05 61.63 1sh4 n THR 8 Cb 0.41 -0.77 0.66 0.00 -2.10 0.00 0.00 70.33 68.52 1sh4 n THR 8 CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 1sh4 h LEU 9 N 1.15 0.21 -0.56 3.22 6.46 -1.95 0.87 115.31 124.72 1sh4 h LEU 9 Ca -0.41 0.07 0.08 0.00 -0.12 0.00 0.00 57.88 57.49 1sh4 h LEU 9 Cb 1.37 0.04 -0.10 0.00 -0.73 0.00 0.00 40.66 41.25 1sh4 h LEU 9 CO 0.54 -0.03 -0.48 -0.08 -0.62 0.00 0.00 178.44 177.77 1sh4 h GLU 10 N 0.15 -0.25 0.37 1.25 4.81 -1.94 0.52 114.58 119.48 1sh4 h GLU 10 Ca 0.70 0.02 -0.02 0.00 -0.13 0.00 0.00 59.36 59.93 1sh4 h GLU 10 Cb 2.30 0.06 0.00 0.00 0.63 0.00 0.00 28.75 31.74 1sh4 h GLU 10 CO -0.22 -0.17 -0.19 1.49 -0.73 0.00 0.00 179.01 179.19 1sh4 h GLU 11 N -0.26 -0.50 -0.94 1.92 4.57 0.37 -2.73 114.58 117.01 1sh4 h GLU 11 Ca 0.15 0.03 0.17 0.00 -1.18 0.00 0.00 59.36 58.53 1sh4 h GLU 11 Cb 0.56 0.11 -0.08 0.00 -0.16 0.00 0.00 28.75 29.19 1sh4 h GLU 11 CO -0.68 -0.33 0.60 0.82 -1.18 0.00 0.00 179.01 178.24 1sh4 h ILE 12 N -0.52 0.78 0.00 2.32 2.04 -0.59 0.19 117.51 121.73 1sh4 h ILE 12 Ca -0.05 -0.23 -0.00 0.00 1.00 0.00 0.00 64.86 65.58 1sh4 h ILE 12 Cb 0.40 0.04 -0.00 0.00 -0.74 0.00 0.00 36.82 36.52 1sh4 h ILE 12 CO 0.08 0.12 -0.01 1.56 0.00 0.00 0.00 178.15 179.90 1sh4 h GLN 13 N 0.68 0.00 0.00 2.37 1.08 0.34 -1.54 115.11 118.04 1sh4 h GLN 13 Ca 0.49 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.69 1sh4 h GLN 13 Cb 0.84 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.27 1sh4 h GLN 13 CO -0.25 0.01 0.00 1.63 -0.95 0.00 0.00 178.83 179.27 1sh4 n LYS 14 N -4.03 0.10 -3.77 1.46 5.02 0.65 -4.55 118.16 113.04 1sh4 n LYS 14 Ca -0.03 0.23 -0.29 0.00 -2.02 0.00 0.00 58.31 56.20 1sh4 n LYS 14 Cb 0.09 -1.65 -0.13 0.00 -0.02 0.00 0.00 35.03 33.32 1sh4 n LYS 14 CO 0.00 0.00 0.00 -1.01 -0.52 0.00 0.00 177.40 175.87 1sh4 s HIS 15 N -3.10 2.58 -0.32 2.13 3.76 -0.58 -4.87 115.29 114.89 1sh4 s HIS 15 Ca 0.09 -2.84 0.11 0.00 -0.15 0.00 0.00 55.06 52.27 1sh4 s HIS 15 Cb 0.12 -2.20 0.37 0.00 1.11 0.00 0.00 32.58 31.99 1sh4 s HIS 15 CO 0.42 -0.71 1.43 0.27 -0.85 0.00 0.00 174.74 175.31 1sh4 n ASN 16 N 2.90 -1.41 0.00 1.40 0.23 -0.85 -0.45 115.26 117.08 1sh4 n ASN 16 Ca 0.14 -2.15 0.00 0.00 -0.53 0.00 0.00 54.58 52.04 1sh4 n ASN 16 Cb 0.36 0.69 0.00 0.00 -2.08 0.00 0.00 39.78 38.75 1sh4 n ASN 16 CO 0.00 0.00 0.00 -3.20 -0.93 0.00 0.00 177.26 173.13 1sh4 n ASN 17 N -1.29 0.00 -0.12 0.53 2.85 0.04 -4.91 115.26 112.36 1sh4 n ASN 17 Ca -0.15 0.00 -0.21 0.00 -0.11 0.00 0.00 54.58 54.11 1sh4 n ASN 17 Cb 0.84 0.00 -0.12 0.00 1.24 0.00 0.00 39.78 41.75 1sh4 n ASN 17 CO 0.00 0.00 0.00 -0.24 -2.11 0.00 0.00 177.26 174.91 1sh4 n SER 18 N 0.00 1.98 -0.07 1.20 2.88 -1.26 -4.52 113.62 113.83 1sh4 n SER 18 Ca 0.00 0.01 -0.01 0.00 -1.33 0.00 0.00 58.87 57.54 1sh4 n SER 18 Cb 0.00 -0.55 -0.01 0.00 -0.75 0.00 0.00 64.21 62.90 1sh4 n SER 18 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 1sh4 n LYS 19 N -3.53 -0.06 -3.64 -1.46 4.76 -1.26 -4.69 118.16 108.28 1sh4 n LYS 19 Ca -0.47 0.28 -0.00 0.00 -2.87 0.00 0.00 58.31 55.26 1sh4 n LYS 19 Cb 0.96 -0.42 -0.01 0.00 -1.84 0.00 0.00 35.03 33.73 1sh4 n LYS 19 CO 0.00 0.00 0.00 -1.12 -1.37 0.00 0.00 177.40 174.91 1sh4 s SER 20 N -5.08 -0.09 -0.33 4.39 0.01 -1.26 -5.06 113.70 106.28 1sh4 s SER 20 Ca -0.02 -0.17 0.01 0.00 1.31 0.00 0.00 55.95 57.08 1sh4 s SER 20 Cb 0.03 0.22 0.10 0.00 0.21 0.00 0.00 66.02 66.59 1sh4 s SER 20 CO 0.12 -0.41 0.09 -0.89 0.41 0.00 0.00 173.24 172.57 1sh4 s THR 21 N -2.60 1.44 0.51 1.44 2.01 -1.26 -0.78 115.64 116.40 1sh4 s THR 21 Ca 0.13 -1.86 -0.05 0.00 0.31 0.00 0.00 61.69 60.22 1sh4 s THR 21 Cb 0.03 -2.07 -0.03 0.00 0.01 0.00 0.00 72.50 70.44 1sh4 s THR 21 CO -0.03 -0.67 0.81 0.26 -0.69 0.00 0.00 174.62 174.30 1sh4 s TRP 22 N 1.23 3.49 0.28 4.92 0.52 0.41 -1.33 118.94 128.45 1sh4 s TRP 22 Ca 0.11 0.77 -0.19 0.00 0.02 0.00 0.00 56.10 56.81 1sh4 s TRP 22 Cb -0.19 -2.40 0.02 0.00 -1.15 0.00 0.00 33.47 29.75 1sh4 s TRP 22 CO -0.17 -0.41 0.66 -0.48 0.02 0.00 0.00 176.95 176.58 1sh4 s LEU 23 N -4.80 -0.09 -0.17 2.99 2.34 2.74 -0.08 118.68 121.60 1sh4 s LEU 23 Ca 0.49 -0.72 0.01 0.00 0.06 0.00 0.00 54.13 53.97 1sh4 s LEU 23 Cb -0.10 2.48 0.01 0.00 -0.56 0.00 0.00 46.19 48.02 1sh4 s LEU 23 CO 0.45 -1.31 -0.19 -0.63 -1.06 0.00 0.00 176.35 173.61 1sh4 s ILE 24 N -3.88 2.24 -0.32 1.48 1.01 -1.03 -0.36 121.20 120.35 1sh4 s ILE 24 Ca 0.14 -0.90 -0.03 0.00 0.00 0.00 0.00 60.65 59.87 1sh4 s ILE 24 Cb -0.05 -1.93 0.05 0.00 0.01 0.00 0.00 42.46 40.54 1sh4 s ILE 24 CO 0.08 0.53 0.05 -0.76 0.00 0.00 0.00 174.94 174.83 1sh4 s LEU 25 N 1.12 4.14 -1.05 2.97 1.43 -0.16 -0.58 118.68 126.54 1sh4 s LEU 25 Ca 0.01 -1.32 -0.01 0.00 -1.03 0.00 0.00 54.13 51.78 1sh4 s LEU 25 Cb -0.14 -1.76 -0.01 0.00 0.03 0.00 0.00 46.19 44.31 1sh4 s LEU 25 CO -0.08 -0.31 0.88 1.41 0.23 0.00 0.00 176.35 178.49 1sh4 n HIS 26 N 4.67 -1.97 -0.05 0.29 8.25 -1.26 -2.18 115.22 122.96 1sh4 n HIS 26 Ca -0.12 0.83 0.00 0.00 -0.26 0.00 0.00 57.72 58.17 1sh4 n HIS 26 Cb 0.43 -4.67 0.00 0.00 1.12 0.00 0.00 29.99 26.87 1sh4 n HIS 26 CO 0.00 0.00 0.00 0.66 0.64 0.00 0.00 176.34 177.64 1sh4 n TYR 27 N -3.71 0.00 -3.45 4.41 4.01 -1.26 -4.98 117.16 112.17 1sh4 n TYR 27 Ca -0.24 0.00 -0.38 0.00 -0.16 0.00 0.00 57.90 57.12 1sh4 n TYR 27 Cb 0.65 -0.57 -0.06 0.00 -0.31 0.00 0.00 39.34 39.05 1sh4 n TYR 27 CO 0.00 0.00 0.00 0.15 -0.46 0.00 0.00 176.86 176.55 1sh4 s LYS 28 N -0.04 3.98 -0.07 -0.72 1.02 -0.93 -0.81 119.74 122.18 1sh4 s LYS 28 Ca 0.00 0.47 -0.09 0.00 0.02 0.00 0.00 55.97 56.38 1sh4 s LYS 28 Cb 0.00 -3.23 -0.05 0.00 -0.52 0.00 0.00 37.83 34.04 1sh4 s LYS 28 CO 0.00 0.67 0.23 0.08 -0.92 0.00 0.00 175.35 175.41 1sh4 s VAL 29 N -1.04 5.36 -0.12 3.17 1.01 0.38 -0.99 120.40 128.17 1sh4 s VAL 29 Ca 0.25 0.35 -0.01 0.00 0.00 0.00 0.00 61.98 62.57 1sh4 s VAL 29 Cb -0.17 -3.51 0.03 0.00 0.00 0.00 0.00 36.38 32.73 1sh4 s VAL 29 CO 0.14 0.56 -0.05 -0.31 0.00 0.00 0.00 175.10 175.45 1sh4 s TYR 30 N -1.09 1.28 -0.29 5.22 1.51 0.52 -0.63 117.35 123.86 1sh4 s TYR 30 Ca 0.19 -0.65 -0.06 0.00 -1.01 0.00 0.00 57.07 55.55 1sh4 s TYR 30 Cb -0.13 -1.12 0.02 0.00 -0.11 0.00 0.00 41.96 40.61 1sh4 s TYR 30 CO 0.09 -0.49 0.05 0.34 -1.11 0.00 0.00 175.55 174.43 1sh4 s ASP 31 N 1.78 4.98 -0.09 2.29 -1.08 -0.07 -0.24 116.67 124.24 1sh4 s ASP 31 Ca 0.04 -0.78 -0.02 0.00 -0.52 0.00 0.00 52.55 51.26 1sh4 s ASP 31 Cb -0.13 -1.83 -0.05 0.00 -1.46 0.00 0.00 42.92 39.45 1sh4 s ASP 31 CO -0.07 -0.19 -0.10 0.18 0.52 0.00 0.00 175.17 175.51 1sh4 n LEU 32 N 4.82 1.71 0.00 -1.34 4.77 -0.44 -4.77 117.00 121.74 1sh4 n LEU 32 Ca -0.15 0.04 0.00 0.00 -0.03 0.00 0.00 56.01 55.87 1sh4 n LEU 32 Cb 0.47 -0.28 0.00 0.00 -2.33 0.00 0.00 43.42 41.29 1sh4 n LEU 32 CO 0.30 0.39 0.00 0.41 -1.33 0.00 0.00 177.39 177.17 1sh4 n THR 33 N -3.10 0.00 0.02 -5.08 -1.04 -1.26 -0.52 114.28 103.30 1sh4 n THR 33 Ca -0.16 0.00 -0.22 0.00 -2.04 0.00 0.00 64.05 61.63 1sh4 n THR 33 Cb 0.64 0.00 -0.14 0.00 -1.82 0.00 0.00 70.33 69.01 1sh4 n THR 33 CO 0.00 0.00 0.00 0.11 -0.64 0.00 0.00 175.07 174.54 1sh4 h LYS 34 N 0.00 0.28 -0.98 -2.82 1.79 -1.97 -3.39 116.57 109.48 1sh4 h LYS 34 Ca 0.00 -0.48 0.24 0.00 -2.18 0.00 0.00 60.65 58.23 1sh4 h LYS 34 Cb 0.00 0.18 -0.08 0.00 -1.58 0.00 0.00 32.23 30.75 1sh4 h LYS 34 CO 0.00 1.23 0.64 0.35 -1.08 0.00 0.00 179.45 180.59 1sh4 h PHE 35 N -0.08 0.62 -0.46 -1.35 3.57 -1.20 0.27 116.94 118.31 1sh4 h PHE 35 Ca -0.37 0.02 0.07 0.00 3.53 0.00 0.00 57.97 61.22 1sh4 h PHE 35 Cb 1.94 -0.18 -0.07 0.00 2.79 0.00 0.00 35.95 40.42 1sh4 h PHE 35 CO 0.10 0.11 -0.18 1.28 -2.23 0.00 0.00 178.31 177.38 1sh4 n LEU 36 N -4.57 -0.31 0.04 0.59 4.77 -1.26 -0.06 117.00 116.19 1sh4 n LEU 36 Ca 0.23 0.80 0.06 0.00 -0.03 0.00 0.00 56.01 57.07 1sh4 n LEU 36 Cb 0.79 -0.18 0.48 0.00 -2.33 0.00 0.00 43.42 42.18 1sh4 n LEU 36 CO 0.28 -0.72 1.15 -0.33 -1.33 0.00 0.00 177.39 176.44 1sh4 h GLU 37 N 0.00 0.41 0.02 3.23 5.08 -0.73 -3.18 114.58 119.41 1sh4 h GLU 37 Ca 0.15 -0.02 -0.37 0.00 -1.00 0.00 0.00 59.36 58.12 1sh4 h GLU 37 Cb 0.27 -0.09 -0.05 0.00 0.50 0.00 0.00 28.75 29.38 1sh4 h GLU 37 CO -0.45 0.27 -2.08 -1.91 -1.00 0.00 0.00 179.01 173.83 1sh4 n GLU 38 N -4.49 0.62 -1.66 2.33 4.07 0.91 -5.00 120.64 117.42 1sh4 n GLU 38 Ca 0.03 0.34 -0.59 0.00 -0.06 0.00 0.00 57.16 56.88 1sh4 n GLU 38 Cb 0.12 -1.60 -0.08 0.00 -0.06 0.00 0.00 31.44 29.81 1sh4 n GLU 38 CO 0.00 0.00 0.00 1.58 -0.06 0.00 0.00 177.13 178.65 1sh4 n HIS 39 N -4.03 1.89 0.26 4.31 -0.00 0.33 -4.88 115.22 113.11 1sh4 n HIS 39 Ca -0.43 0.64 0.13 0.00 0.46 0.00 0.00 57.72 58.51 1sh4 n HIS 39 Cb 0.87 -2.41 0.72 0.00 -0.12 0.00 0.00 29.99 29.05 1sh4 n HIS 39 CO 0.00 0.00 0.00 -1.00 0.46 0.00 0.00 176.34 175.80 1sh4 h PRO 40 N 7.50 0.00 0.00 1.57 0.13 -1.92 0.11 132.00 139.39 1sh4 h PRO 40 Ca -0.41 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.72 1sh4 h PRO 40 Cb 1.34 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.47 1sh4 h PRO 40 CO 0.98 0.12 0.00 0.78 -0.23 0.00 0.00 178.00 179.65 1sh4 h GLY 41 N 0.86 0.00 0.00 1.56 0.00 -1.98 -3.49 103.07 100.02 1sh4 h GLY 41 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1sh4 h GLY 41 CO 0.02 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.17 1sh4 n GLY 42 N -0.70 2.48 0.07 4.60 0.00 0.37 -4.60 105.19 107.41 1sh4 n GLY 42 Ca -0.01 -1.89 -0.13 0.00 0.00 0.00 0.00 46.02 43.99 1sh4 n GLY 42 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 1sh4 h GLU 43 N 0.00 -0.03 0.00 1.61 9.09 -1.76 -3.31 114.58 120.18 1sh4 h GLU 43 Ca 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 59.36 59.35 1sh4 h GLU 43 Cb 0.00 0.01 -0.01 0.00 -1.65 0.00 0.00 28.75 27.10 1sh4 h GLU 43 CO 0.00 0.68 -0.27 0.93 0.05 0.00 0.00 179.01 180.40 1sh4 h GLU 44 N -0.82 0.00 0.00 1.06 4.39 -1.90 0.17 114.58 117.47 1sh4 h GLU 44 Ca -0.00 0.00 -0.08 0.00 0.34 0.00 0.00 59.36 59.62 1sh4 h GLU 44 Cb 0.73 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.37 1sh4 h GLU 44 CO 0.01 0.27 -0.37 1.25 -1.16 0.00 0.00 179.01 179.01 1sh4 h HIS 45 N 0.00 0.00 -0.07 4.33 2.76 -1.82 0.37 115.15 120.73 1sh4 h HIS 45 Ca -0.00 0.00 -0.25 0.00 -2.20 0.00 0.00 60.37 57.92 1sh4 h HIS 45 Cb 0.57 0.00 0.02 0.00 1.55 0.00 0.00 27.41 29.55 1sh4 h HIS 45 CO 0.00 0.37 -0.92 -0.07 -1.30 0.00 0.00 177.93 176.01 1sh4 h LEU 46 N 0.00 0.90 -0.48 0.26 3.38 -0.86 -3.28 115.31 115.23 1sh4 h LEU 46 Ca -0.00 -0.66 -0.07 0.00 0.09 0.00 0.00 57.88 57.24 1sh4 h LEU 46 Cb 0.70 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 41.16 1sh4 h LEU 46 CO 0.05 1.46 0.02 -0.09 0.09 0.00 0.00 178.44 179.97 1sh4 h ARG 47 N 0.45 0.83 -0.88 1.13 2.43 -0.34 0.23 114.38 118.23 1sh4 h ARG 47 Ca -0.09 -0.25 0.19 0.00 -0.81 0.00 0.00 59.98 59.01 1sh4 h ARG 47 Cb 1.56 -0.08 -0.16 0.00 -0.42 0.00 0.00 29.97 30.87 1sh4 h ARG 47 CO 0.18 0.86 -0.15 1.49 -1.51 0.00 0.00 179.97 180.84 1sh4 h GLU 48 N 0.69 0.01 0.14 0.20 4.81 -0.42 -1.31 114.58 118.71 1sh4 h GLU 48 Ca 0.14 -0.00 -0.30 0.00 -0.13 0.00 0.00 59.36 59.07 1sh4 h GLU 48 Cb 0.47 -0.00 0.02 0.00 0.63 0.00 0.00 28.75 29.88 1sh4 h GLU 48 CO 0.02 0.01 -1.27 1.96 -0.73 0.00 0.00 179.01 179.00 1sh4 h GLN 49 N 0.01 0.52 -6.30 1.92 1.08 -1.50 -3.49 115.11 107.35 1sh4 h GLN 49 Ca 0.45 -0.75 -0.59 0.00 -1.45 0.00 0.00 58.65 56.31 1sh4 h GLN 49 Cb 0.74 0.26 0.17 0.00 -0.05 0.00 0.00 27.48 28.60 1sh4 h GLN 49 CO -0.88 1.34 -0.67 0.00 -0.95 0.00 0.00 178.83 177.67 1sh4 n ALA 50 N -2.65 -1.89 0.00 3.87 0.00 0.78 -3.71 120.51 116.91 1sh4 n ALA 50 Ca -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 53.44 53.31 1sh4 n ALA 50 Cb 1.01 -1.67 0.00 0.00 0.00 0.00 0.00 19.45 18.79 1sh4 n ALA 50 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1sh4 n GLY 51 N 2.05 0.38 0.00 0.00 0.00 0.88 -4.79 105.19 103.72 1sh4 n GLY 51 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.12 1sh4 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1sh4 n GLY 52 N -1.80 -0.74 0.02 -0.02 0.00 -1.24 -3.53 105.19 97.88 1sh4 n GLY 52 Ca 0.00 -1.29 0.00 0.00 0.00 0.00 0.00 46.02 44.73 1sh4 n GLY 52 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1sh4 n ASP 53 N 1.83 0.00 -0.36 1.61 -0.08 -1.25 -3.34 116.55 114.96 1sh4 n ASP 53 Ca 0.00 0.00 0.05 0.00 -1.51 0.00 0.00 54.79 53.33 1sh4 n ASP 53 Cb 0.00 0.00 0.07 0.00 2.34 0.00 0.00 41.12 43.53 1sh4 n ASP 53 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1sh4 n ALA 54 N 0.35 2.19 -0.03 -1.67 0.00 0.25 -4.77 120.51 116.84 1sh4 n ALA 54 Ca 0.00 -1.86 -0.13 0.00 0.00 0.00 0.00 53.44 51.45 1sh4 n ALA 54 Cb 0.00 -0.45 -0.10 0.00 0.00 0.00 0.00 19.45 18.90 1sh4 n ALA 54 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1sh4 h THR 55 N 3.70 1.47 0.23 0.00 2.02 -1.71 0.13 112.91 118.74 1sh4 h THR 55 Ca -0.01 -1.42 0.01 0.00 0.77 0.00 0.00 66.41 65.76 1sh4 h THR 55 Cb 1.23 2.39 -0.03 0.00 -1.74 0.00 0.00 68.15 70.00 1sh4 h THR 55 CO 0.00 0.37 -0.30 -0.08 0.37 0.00 0.00 175.52 175.88 1sh4 h GLU 56 N -0.53 -0.57 -0.20 6.66 4.81 -1.88 0.10 114.58 122.97 1sh4 h GLU 56 Ca -0.00 0.04 -0.05 0.00 -0.13 0.00 0.00 59.36 59.21 1sh4 h GLU 56 Cb 0.63 0.13 -0.01 0.00 0.63 0.00 0.00 28.75 30.12 1sh4 h GLU 56 CO 0.01 -0.38 -0.12 -0.97 -0.73 0.00 0.00 179.01 176.82 1sh4 h ASN 57 N -0.59 0.30 0.63 1.04 -0.00 -1.89 0.13 115.58 115.20 1sh4 h ASN 57 Ca 0.00 -0.06 -0.03 0.00 -0.00 0.00 0.00 56.30 56.21 1sh4 h ASN 57 Cb 0.57 -0.08 0.01 0.00 -0.00 0.00 0.00 38.32 38.82 1sh4 h ASN 57 CO -0.11 0.45 -0.30 0.15 -0.00 0.00 0.00 177.43 177.62 1sh4 h PHE 58 N 0.30 -0.78 -0.88 0.67 3.57 -0.54 -3.33 116.94 115.94 1sh4 h PHE 58 Ca 0.06 -0.02 0.10 0.00 3.53 0.00 0.00 57.97 61.64 1sh4 h PHE 58 Cb 0.39 0.26 -0.06 0.00 2.79 0.00 0.00 35.95 39.33 1sh4 h PHE 58 CO 0.01 -0.49 0.57 0.93 -2.23 0.00 0.00 178.31 177.10 1sh4 h GLU 59 N -1.02 0.85 -0.96 1.11 5.08 -0.48 0.10 114.58 119.25 1sh4 h GLU 59 Ca -0.09 -0.05 0.30 0.00 -1.00 0.00 0.00 59.36 58.53 1sh4 h GLU 59 Cb 0.65 -0.19 -0.17 0.00 0.50 0.00 0.00 28.75 29.54 1sh4 h GLU 59 CO 0.14 0.56 0.26 0.22 -1.00 0.00 0.00 179.01 179.19 1sh4 h ASP 60 N 0.87 -0.06 -1.31 1.42 3.58 -1.10 0.13 116.42 119.95 1sh4 h ASP 60 Ca 0.41 0.25 -0.56 0.00 0.42 0.00 0.00 57.03 57.55 1sh4 h ASP 60 Cb 0.41 0.34 -0.42 0.00 1.72 0.00 0.00 39.33 41.38 1sh4 h ASP 60 CO -0.17 -0.31 -0.79 0.52 -2.88 0.00 0.00 179.24 175.61 1sh4 n VAL 61 N -5.32 2.28 -1.47 2.25 0.31 0.02 -5.06 118.33 111.34 1sh4 n VAL 61 Ca 0.27 -4.62 -0.15 0.00 -0.01 0.00 0.00 64.34 59.82 1sh4 n VAL 61 Cb 0.89 -1.06 -0.13 0.00 -0.91 0.00 0.00 33.84 32.63 1sh4 n VAL 61 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1sh4 n GLY 62 N -0.50 -0.31 3.49 2.92 0.00 0.45 -4.82 105.19 106.42 1sh4 n GLY 62 Ca 0.37 0.12 -0.17 0.00 0.00 0.00 0.00 46.02 46.34 1sh4 n GLY 62 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1sh4 s HIS 63 N 7.17 -0.60 0.00 1.61 3.76 -1.26 -4.98 115.29 120.99 1sh4 s HIS 63 Ca 0.97 1.07 0.00 0.00 -0.15 0.00 0.00 55.06 56.95 1sh4 s HIS 63 Cb -0.41 0.35 0.00 0.00 1.11 0.00 0.00 32.58 33.63 1sh4 s HIS 63 CO 0.29 -0.56 0.00 -1.13 -0.85 0.00 0.00 174.74 172.49 1sh4 n SER 64 N 1.12 0.00 -0.20 1.40 3.41 -1.26 0.63 113.62 118.72 1sh4 n SER 64 Ca -0.19 0.00 -0.02 0.00 -0.26 0.00 0.00 58.87 58.40 1sh4 n SER 64 Cb 0.57 -0.39 0.04 0.00 -0.26 0.00 0.00 64.21 64.17 1sh4 n SER 64 CO 0.00 0.00 0.00 0.71 -0.16 0.00 0.00 175.04 175.59 1sh4 h THR 65 N -0.17 0.31 -0.82 6.66 1.35 -1.98 -0.27 112.91 117.99 1sh4 h THR 65 Ca 0.00 0.00 0.19 0.00 -0.55 0.00 0.00 66.41 66.05 1sh4 h THR 65 Cb 0.00 0.31 -0.15 0.00 -1.73 0.00 0.00 68.15 66.59 1sh4 h THR 65 CO 0.00 0.00 -0.01 0.44 -0.25 0.00 0.00 175.52 175.70 1sh4 h ASP 66 N -0.06 -0.41 -0.43 5.36 5.19 -2.04 0.45 116.42 124.47 1sh4 h ASP 66 Ca 0.28 0.22 -0.06 0.00 -0.62 0.00 0.00 57.03 56.85 1sh4 h ASP 66 Cb 0.49 0.39 -0.02 0.00 0.18 0.00 0.00 39.33 40.38 1sh4 h ASP 66 CO -0.64 -0.22 0.05 0.00 -3.12 0.00 0.00 179.24 175.30 1sh4 h ALA 67 N 1.78 0.58 -0.08 3.45 0.00 -1.53 0.91 119.26 124.37 1sh4 h ALA 67 Ca 0.45 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 55.09 1sh4 h ALA 67 Cb 0.82 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 1sh4 h ALA 67 CO -0.74 0.32 -0.14 0.00 0.00 0.00 0.00 179.25 178.69 1sh4 h ARG 68 N 0.59 0.12 -0.03 0.00 -0.00 0.45 0.89 114.38 116.40 1sh4 h ARG 68 Ca 0.13 -0.02 -0.01 0.00 -0.50 0.00 0.00 59.98 59.57 1sh4 h ARG 68 Cb 0.41 -0.02 -0.00 0.00 0.00 0.00 0.00 29.97 30.37 1sh4 h ARG 68 CO 0.01 0.26 -0.03 0.93 0.00 0.00 0.00 179.97 181.15 1sh4 h GLU 69 N 0.11 0.06 -0.87 0.04 4.39 -0.04 -3.23 114.58 115.05 1sh4 h GLU 69 Ca 0.02 -0.03 0.15 0.00 0.34 0.00 0.00 59.36 59.84 1sh4 h GLU 69 Cb 0.32 0.00 -0.10 0.00 -0.10 0.00 0.00 28.75 28.88 1sh4 h GLU 69 CO 0.02 0.54 0.46 1.25 -1.16 0.00 0.00 179.01 180.12 1sh4 h LEU 70 N -0.41 0.56 -0.97 1.33 7.12 -0.30 -2.14 115.31 120.50 1sh4 h LEU 70 Ca 0.00 0.09 0.32 0.00 0.13 0.00 0.00 57.88 58.43 1sh4 h LEU 70 Cb 0.53 0.00 -0.16 0.00 -0.53 0.00 0.00 40.66 40.50 1sh4 h LEU 70 CO 0.01 0.23 0.40 -1.28 -0.13 0.00 0.00 178.44 177.66 1sh4 h SER 71 N 0.64 0.18 -0.64 1.25 0.87 -0.85 0.42 113.55 115.42 1sh4 h SER 71 Ca 0.48 0.23 0.12 0.00 -1.23 0.00 0.00 61.79 61.38 1sh4 h SER 71 Cb 0.68 0.26 -0.04 0.00 -0.44 0.00 0.00 62.40 62.87 1sh4 h SER 71 CO -0.37 -0.26 0.43 0.11 -0.53 0.00 0.00 176.83 176.21 1sh4 h LYS 72 N 0.15 0.36 -0.00 2.24 1.57 -1.52 0.38 116.57 119.76 1sh4 h LYS 72 Ca 0.71 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 59.46 1sh4 h LYS 72 Cb 1.64 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 33.87 1sh4 h LYS 72 CO -0.72 0.24 -0.31 2.41 -0.57 0.00 0.00 179.45 180.50 1sh4 n THR 73 N -4.46 0.00 0.05 -0.16 -1.04 0.14 -4.18 114.28 104.63 1sh4 n THR 73 Ca 0.11 -0.08 0.03 0.00 -2.04 0.00 0.00 64.05 62.07 1sh4 n THR 73 Cb 0.44 0.29 -0.04 0.00 -1.82 0.00 0.00 70.33 69.20 1sh4 n THR 73 CO 0.00 0.00 0.00 0.49 -0.64 0.00 0.00 175.07 174.92 1sh4 n PHE 74 N -0.95 0.00 -2.63 -1.42 3.72 0.23 -5.02 117.46 111.38 1sh4 n PHE 74 Ca 0.10 0.00 -0.35 0.00 -0.05 0.00 0.00 57.45 57.15 1sh4 n PHE 74 Cb 0.34 -0.11 -0.05 0.00 -0.94 0.00 0.00 39.48 38.72 1sh4 n PHE 74 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 176.76 177.13 1sh4 s ILE 75 N -2.27 3.96 -0.03 4.37 1.01 0.11 -0.89 121.20 127.46 1sh4 s ILE 75 Ca -0.01 1.34 0.06 0.00 0.00 0.00 0.00 60.65 62.04 1sh4 s ILE 75 Cb 0.04 -3.61 -0.10 0.00 0.01 0.00 0.00 42.46 38.80 1sh4 s ILE 75 CO 0.25 -0.15 0.11 2.30 0.00 0.00 0.00 174.94 177.45 1sh4 n ILE 76 N -0.46 0.15 0.00 2.92 -5.35 0.20 -4.81 119.36 112.00 1sh4 n ILE 76 Ca 0.07 -0.20 0.00 0.00 -0.27 0.00 0.00 62.75 62.35 1sh4 n ILE 76 Cb 0.52 -0.06 0.00 0.00 -1.74 0.00 0.00 39.64 38.36 1sh4 n ILE 76 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1sh4 n GLY 77 N 2.28 -0.76 3.05 3.28 0.00 -1.10 -4.72 105.19 107.22 1sh4 n GLY 77 Ca -0.04 0.27 -0.08 0.00 0.00 0.00 0.00 46.02 46.17 1sh4 n GLY 77 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1sh4 s GLU 78 N 0.00 0.49 0.00 1.61 2.02 -1.26 -0.47 118.70 121.09 1sh4 s GLU 78 Ca 0.00 -0.97 0.21 0.00 0.02 0.00 0.00 54.97 54.22 1sh4 s GLU 78 Cb 0.00 0.16 1.13 0.00 0.10 0.00 0.00 34.13 35.52 1sh4 s GLU 78 CO 0.00 -0.08 1.63 -0.11 0.02 0.00 0.00 175.26 176.72 1sh4 n LEU 79 N 0.71 0.00 -0.07 1.80 7.94 0.01 -0.58 117.00 126.81 1sh4 n LEU 79 Ca -0.18 0.14 0.00 0.00 -1.11 0.00 0.00 56.01 54.86 1sh4 n LEU 79 Cb 0.59 -0.14 0.00 0.00 0.53 0.00 0.00 43.42 44.39 1sh4 n LEU 79 CO 0.25 -0.05 0.00 1.57 -1.11 0.00 0.00 177.39 178.05 1sh4 n HIS 80 N -1.14 0.00 0.64 1.96 -0.00 -1.26 -3.87 115.22 111.55 1sh4 n HIS 80 Ca 0.13 0.00 0.06 0.00 -0.00 0.00 0.00 57.72 57.90 1sh4 n HIS 80 Cb 0.12 -1.16 0.32 0.00 -0.00 0.00 0.00 29.99 29.26 1sh4 n HIS 80 CO 0.00 0.00 0.00 -0.35 -0.00 0.00 0.00 176.34 175.99 1sh4 n PRO 81 N 0.53 0.28 -0.38 1.57 -0.04 -1.26 -0.80 135.00 134.91 1sh4 n PRO 81 Ca 0.00 0.07 0.06 0.00 -0.04 0.00 0.00 63.50 63.59 1sh4 n PRO 81 Cb 0.00 -1.50 0.23 0.00 -0.04 0.00 0.00 33.50 32.19 1sh4 n PRO 81 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1sh4 n ASP 82 N -1.11 3.14 0.00 3.54 2.03 -1.26 -4.40 116.55 118.48 1sh4 n ASP 82 Ca 0.07 -2.24 0.00 0.00 0.52 0.00 0.00 54.79 53.14 1sh4 n ASP 82 Cb 0.06 -0.44 0.00 0.00 -0.72 0.00 0.00 41.12 40.02 1sh4 n ASP 82 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1sh4 n ASP 83 N 0.69 0.55 0.00 1.67 -0.08 0.02 -5.08 116.55 114.32 1sh4 n ASP 83 Ca 0.17 0.00 0.01 0.00 -1.51 0.00 0.00 54.79 53.46 1sh4 n ASP 83 Cb 0.58 0.00 0.08 0.00 2.34 0.00 0.00 41.12 44.13 1sh4 n ASP 83 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86