#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 2.21 0.19 0.00 -7.23 -1.26 -4.98 120.40 109.33 1sh4 s VAL 4 Ca 0.00 0.07 -0.09 0.00 -1.81 0.00 0.00 61.98 60.15 1sh4 s VAL 4 Cb 0.00 -2.52 0.10 0.00 0.56 0.00 0.00 36.38 34.52 1sh4 s VAL 4 CO 0.00 -0.09 1.69 0.50 -0.31 0.00 0.00 175.10 176.89 1sh4 h LYS 5 N -1.87 1.12 -2.39 4.82 3.64 -1.96 -3.49 116.57 116.44 1sh4 h LYS 5 Ca -0.54 -0.29 0.00 0.00 -1.27 0.00 0.00 60.65 58.55 1sh4 h LYS 5 Cb 1.32 -0.14 0.00 0.00 -0.41 0.00 0.00 32.23 33.00 1sh4 h LYS 5 CO 0.56 1.01 -0.60 0.66 -2.27 0.00 0.00 179.45 178.82 1sh4 n TYR 6 N -4.22 -2.80 -3.77 1.91 4.01 -1.26 -5.01 117.16 106.02 1sh4 n TYR 6 Ca 0.05 1.50 -0.26 0.00 -0.16 0.00 0.00 57.90 59.03 1sh4 n TYR 6 Cb 0.28 -2.57 -0.17 0.00 -0.31 0.00 0.00 39.34 36.58 1sh4 n TYR 6 CO 0.00 0.00 0.00 0.71 -0.46 0.00 0.00 176.86 177.11 1sh4 s TYR 7 N -3.72 0.95 0.53 -0.72 1.51 0.14 -4.86 117.35 111.19 1sh4 s TYR 7 Ca 0.00 -0.60 -0.22 0.00 -1.01 0.00 0.00 57.07 55.24 1sh4 s TYR 7 Cb 0.00 -0.97 -0.06 0.00 -0.11 0.00 0.00 41.96 40.83 1sh4 s TYR 7 CO 0.00 -0.50 1.34 0.25 -1.11 0.00 0.00 175.55 175.53 1sh4 n THR 8 N 5.07 3.66 0.01 -0.71 -2.24 -1.26 -3.76 114.28 115.06 1sh4 n THR 8 Ca -0.09 -0.50 0.23 0.00 -2.27 0.00 0.00 64.05 61.42 1sh4 n THR 8 Cb 0.48 -1.64 0.72 0.00 -2.10 0.00 0.00 70.33 67.79 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 1.49 0.00 -0.17 3.22 5.85 -1.95 0.61 115.31 124.35 1sh4 h LEU 9 Ca -0.50 0.00 0.04 0.00 0.84 0.00 0.00 57.88 58.26 1sh4 h LEU 9 Cb 1.30 0.00 -0.07 0.00 0.37 0.00 0.00 40.66 42.27 1sh4 h LEU 9 CO 0.57 0.00 -0.49 -0.08 -0.34 0.00 0.00 178.44 178.10 1sh4 h GLU 10 N 0.00 -0.50 0.39 1.25 4.81 -1.95 0.40 114.58 118.98 1sh4 h GLU 10 Ca 0.26 0.03 -0.02 0.00 -0.13 0.00 0.00 59.36 59.51 1sh4 h GLU 10 Cb 1.35 0.11 0.00 0.00 0.63 0.00 0.00 28.75 30.85 1sh4 h GLU 10 CO -0.00 -0.34 -0.19 1.49 -0.73 0.00 0.00 179.01 179.24 1sh4 h GLU 11 N -0.52 -0.51 -0.85 1.92 4.57 -0.18 -2.42 114.58 116.58 1sh4 h GLU 11 Ca 0.06 0.03 0.16 0.00 -1.18 0.00 0.00 59.36 58.43 1sh4 h GLU 11 Cb 0.65 0.12 -0.10 0.00 -0.16 0.00 0.00 28.75 29.26 1sh4 h GLU 11 CO -0.44 -0.33 0.42 0.82 -1.18 0.00 0.00 179.01 178.30 1sh4 h ILE 12 N -0.54 0.68 -0.29 2.32 2.04 -1.02 0.32 117.51 121.02 1sh4 h ILE 12 Ca -0.05 -0.20 0.04 0.00 1.00 0.00 0.00 64.86 65.65 1sh4 h ILE 12 Cb 0.41 0.05 -0.01 0.00 -0.74 0.00 0.00 36.82 36.53 1sh4 h ILE 12 CO 0.09 0.11 0.20 1.56 0.00 0.00 0.00 178.15 180.11 1sh4 h GLN 13 N 0.58 0.20 0.00 2.37 1.08 0.28 -1.20 115.11 118.42 1sh4 h GLN 13 Ca 0.48 -0.01 0.00 0.00 -1.45 0.00 0.00 58.65 57.67 1sh4 h GLN 13 Cb 0.72 -0.04 0.00 0.00 -0.05 0.00 0.00 27.48 28.11 1sh4 h GLN 13 CO -0.39 0.13 0.00 1.63 -0.95 0.00 0.00 178.83 179.25 1sh4 n LYS 14 N -4.49 0.17 -3.59 1.46 5.02 0.11 -4.16 118.16 112.68 1sh4 n LYS 14 Ca 0.03 0.04 -0.34 0.00 -2.02 0.00 0.00 58.31 56.01 1sh4 n LYS 14 Cb 0.22 -1.50 -0.07 0.00 -0.02 0.00 0.00 35.03 33.66 1sh4 n LYS 14 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1sh4 n HIS 15 N -1.41 3.83 -2.71 2.13 8.25 -0.45 -4.79 115.22 120.07 1sh4 n HIS 15 Ca 0.09 -4.03 -0.08 0.00 -0.26 0.00 0.00 57.72 53.45 1sh4 n HIS 15 Cb 0.27 -0.99 0.11 0.00 1.12 0.00 0.00 29.99 30.50 1sh4 n HIS 15 CO 0.00 0.00 0.00 -1.71 0.64 0.00 0.00 176.34 175.27 1sh4 n ASN 16 N 1.94 -1.90 -1.03 0.41 5.15 -0.43 -0.58 115.26 118.83 1sh4 n ASN 16 Ca 0.23 -2.79 -0.00 0.00 -0.60 0.00 0.00 54.58 51.42 1sh4 n ASN 16 Cb 0.37 1.19 0.00 0.00 -0.53 0.00 0.00 39.78 40.81 1sh4 n ASN 16 CO 0.00 0.00 0.00 -3.20 1.40 0.00 0.00 177.26 175.46 1sh4 n ASN 17 N -0.34 -0.03 -0.50 1.20 2.85 -0.18 -4.97 115.26 113.29 1sh4 n ASN 17 Ca -0.00 -1.02 0.41 0.00 -0.11 0.00 0.00 54.58 53.86 1sh4 n ASN 17 Cb 0.81 0.05 0.73 0.00 1.24 0.00 0.00 39.78 42.62 1sh4 n ASN 17 CO 0.00 0.00 0.00 0.28 -2.11 0.00 0.00 177.26 175.43 1sh4 h SER 18 N 0.03 0.10 -0.35 1.20 0.02 -2.00 0.12 113.55 112.66 1sh4 h SER 18 Ca -0.00 0.04 0.03 0.00 -0.84 0.00 0.00 61.79 61.02 1sh4 h SER 18 Cb 0.02 0.03 -0.04 0.00 0.14 0.00 0.00 62.40 62.55 1sh4 h SER 18 CO 0.01 -0.04 -0.21 1.17 -1.14 0.00 0.00 176.83 176.62 1sh4 n LYS 19 N -4.26 -0.15 -3.62 3.45 3.00 -1.26 -4.91 118.16 110.40 1sh4 n LYS 19 Ca 0.36 0.89 -0.03 0.00 -0.00 0.00 0.00 58.31 59.52 1sh4 n LYS 19 Cb 1.55 -1.31 -0.02 0.00 0.00 0.00 0.00 35.03 35.25 1sh4 n LYS 19 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.40 176.28 1sh4 s SER 20 N -4.16 -0.07 -0.30 3.14 0.01 0.40 -5.03 113.70 107.69 1sh4 s SER 20 Ca -0.04 -0.01 0.01 0.00 1.31 0.00 0.00 55.95 57.23 1sh4 s SER 20 Cb 0.04 0.08 0.09 0.00 0.21 0.00 0.00 66.02 66.44 1sh4 s SER 20 CO 0.22 -0.13 0.04 -0.89 0.41 0.00 0.00 173.24 172.89 1sh4 s THR 21 N -2.23 1.59 0.39 1.44 2.01 -1.26 -1.01 115.64 116.57 1sh4 s THR 21 Ca 0.11 -1.72 0.08 0.00 0.31 0.00 0.00 61.69 60.46 1sh4 s THR 21 Cb -0.00 -2.10 0.00 0.00 0.01 0.00 0.00 72.50 70.41 1sh4 s THR 21 CO -0.04 -0.50 0.51 0.26 -0.69 0.00 0.00 174.62 174.17 1sh4 s TRP 22 N 1.28 2.88 0.26 4.92 0.52 0.25 -0.69 118.94 128.37 1sh4 s TRP 22 Ca 0.06 -0.36 -0.22 0.00 0.02 0.00 0.00 56.10 55.61 1sh4 s TRP 22 Cb -0.18 -2.23 0.03 0.00 -1.15 0.00 0.00 33.47 29.93 1sh4 s TRP 22 CO -0.14 -0.26 0.76 -0.48 0.02 0.00 0.00 176.95 176.86 1sh4 s LEU 23 N -4.27 -0.24 -0.18 2.99 2.34 3.32 -0.03 118.68 122.62 1sh4 s LEU 23 Ca 0.51 -0.59 0.01 0.00 0.06 0.00 0.00 54.13 54.12 1sh4 s LEU 23 Cb -0.09 2.64 0.02 0.00 -0.56 0.00 0.00 46.19 48.20 1sh4 s LEU 23 CO 0.32 -1.28 -0.20 -0.63 -1.06 0.00 0.00 176.35 173.50 1sh4 s ILE 24 N -3.78 2.03 -0.36 1.48 1.01 -1.16 -0.65 121.20 119.77 1sh4 s ILE 24 Ca 0.11 -0.93 0.04 0.00 0.00 0.00 0.00 60.65 59.87 1sh4 s ILE 24 Cb -0.05 -1.84 0.10 0.00 0.01 0.00 0.00 42.46 40.68 1sh4 s ILE 24 CO 0.06 0.53 0.08 -0.76 0.00 0.00 0.00 174.94 174.85 1sh4 s LEU 25 N 1.30 4.52 -0.55 2.97 1.43 -0.84 -0.64 118.68 126.87 1sh4 s LEU 25 Ca 0.05 -2.23 -0.02 0.00 -1.03 0.00 0.00 54.13 50.90 1sh4 s LEU 25 Cb -0.13 -1.57 -0.02 0.00 0.03 0.00 0.00 46.19 44.49 1sh4 s LEU 25 CO -0.13 -0.36 0.47 1.41 0.23 0.00 0.00 176.35 177.97 1sh4 n HIS 26 N 4.15 -1.20 0.00 0.29 8.25 -1.26 -3.38 115.22 122.07 1sh4 n HIS 26 Ca 0.04 0.44 0.00 0.00 -0.26 0.00 0.00 57.72 57.94 1sh4 n HIS 26 Cb 0.41 -3.39 0.00 0.00 1.12 0.00 0.00 29.99 28.13 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 -2.43 0.00 -2.40 4.41 4.01 -1.26 -4.95 117.16 114.54 1sh4 n TYR 27 Ca -0.07 0.00 -0.38 0.00 -0.16 0.00 0.00 57.90 57.29 1sh4 n TYR 27 Cb 0.57 -0.20 -0.03 0.00 -0.31 0.00 0.00 39.34 39.37 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 0.00 4.12 -0.08 -0.72 -0.14 -1.22 -0.74 119.74 120.96 1sh4 s LYS 28 Ca 0.00 1.71 -0.09 0.00 -1.36 0.00 0.00 55.97 56.23 1sh4 s LYS 28 Cb 0.00 -2.65 -0.05 0.00 -1.68 0.00 0.00 37.83 33.46 1sh4 s LYS 28 CO 0.00 -0.23 0.22 0.08 -0.76 0.00 0.00 175.35 174.66 1sh4 s VAL 29 N -1.49 5.36 0.07 3.17 1.01 0.11 -1.98 120.40 126.65 1sh4 s VAL 29 Ca 0.57 0.41 0.09 0.00 0.00 0.00 0.00 61.98 63.05 1sh4 s VAL 29 Cb -0.27 -3.50 -0.03 0.00 0.00 0.00 0.00 36.38 32.57 1sh4 s VAL 29 CO 0.34 0.61 -0.25 -0.31 0.00 0.00 0.00 175.10 175.49 1sh4 s TYR 30 N -1.03 2.37 -0.14 5.22 1.51 0.17 -0.89 117.35 124.56 1sh4 s TYR 30 Ca 0.18 -0.37 -0.02 0.00 -1.01 0.00 0.00 57.07 55.85 1sh4 s TYR 30 Cb -0.13 -1.36 0.04 0.00 -0.11 0.00 0.00 41.96 40.40 1sh4 s TYR 30 CO 0.07 0.23 -0.01 0.34 -1.11 0.00 0.00 175.55 175.07 1sh4 s ASP 31 N -1.58 2.39 -0.02 2.29 -1.08 0.50 -1.60 116.67 117.57 1sh4 s ASP 31 Ca 0.13 -0.50 0.03 0.00 -0.52 0.00 0.00 52.55 51.70 1sh4 s ASP 31 Cb -0.10 -0.64 0.05 0.00 -1.46 0.00 0.00 42.92 40.77 1sh4 s ASP 31 CO 0.04 -0.22 0.91 0.18 0.52 0.00 0.00 175.17 176.60 1sh4 n LEU 32 N 5.03 1.46 -0.25 -1.34 4.77 0.14 -4.77 117.00 122.04 1sh4 n LEU 32 Ca -0.09 -1.66 0.32 0.00 -0.03 0.00 0.00 56.01 54.55 1sh4 n LEU 32 Cb 0.48 -0.07 0.59 0.00 -2.33 0.00 0.00 43.42 42.10 1sh4 n LEU 32 CO 0.13 0.40 1.29 0.74 -1.33 0.00 0.00 177.39 178.63 1sh4 h THR 33 N 1.18 0.11 0.04 -5.08 2.02 -1.94 0.39 112.91 109.62 1sh4 h THR 33 Ca 0.00 0.00 -0.38 0.00 0.77 0.00 0.00 66.41 66.80 1sh4 h THR 33 Cb 0.76 0.16 -0.05 0.00 -1.74 0.00 0.00 68.15 67.28 1sh4 h THR 33 CO 0.00 0.00 -2.30 0.29 0.37 0.00 0.00 175.52 173.88 1sh4 n LYS 34 N -3.53 0.67 -0.32 6.66 4.76 -1.26 -4.41 118.16 120.73 1sh4 n LYS 34 Ca 0.24 0.21 0.21 0.00 -2.87 0.00 0.00 58.31 56.10 1sh4 n LYS 34 Cb 1.42 -1.58 0.48 0.00 -1.84 0.00 0.00 35.03 33.51 1sh4 n LYS 34 CO 0.00 0.00 0.00 0.35 -1.37 0.00 0.00 177.40 176.38 1sh4 h PHE 35 N -0.13 0.70 -0.31 2.13 3.57 -0.62 0.23 116.94 122.51 1sh4 h PHE 35 Ca -0.54 0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.02 1sh4 h PHE 35 Cb 1.88 -0.21 -0.04 0.00 2.79 0.00 0.00 35.95 40.38 1sh4 h PHE 35 CO 0.03 0.09 -0.17 1.28 -2.23 0.00 0.00 178.31 177.32 1sh4 n LEU 36 N -4.64 -0.30 -0.32 0.59 4.77 -0.72 -0.18 117.00 116.20 1sh4 n LEU 36 Ca 0.24 0.55 0.13 0.00 -0.03 0.00 0.00 56.01 56.91 1sh4 n LEU 36 Cb 0.81 -0.08 0.36 0.00 -2.33 0.00 0.00 43.42 42.18 1sh4 n LEU 36 CO 0.25 -0.46 1.21 -0.33 -1.33 0.00 0.00 177.39 176.74 1sh4 h GLU 37 N 0.00 0.69 0.03 3.23 5.08 -0.81 -3.19 114.58 119.60 1sh4 h GLU 37 Ca 0.06 -0.04 -0.38 0.00 -1.00 0.00 0.00 59.36 57.99 1sh4 h GLU 37 Cb 0.14 -0.15 -0.05 0.00 0.50 0.00 0.00 28.75 29.18 1sh4 h GLU 37 CO -0.29 0.45 -2.25 -1.91 -1.00 0.00 0.00 179.01 174.01 1sh4 n GLU 38 N -4.65 0.65 -1.57 2.33 4.07 0.74 -5.00 120.64 117.21 1sh4 n GLU 38 Ca 0.21 0.25 -0.56 0.00 -0.06 0.00 0.00 57.16 57.00 1sh4 n GLU 38 Cb 0.56 -1.58 -0.08 0.00 -0.06 0.00 0.00 31.44 30.28 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 -3.68 1.79 0.26 4.31 -0.00 0.44 -4.87 115.22 113.46 1sh4 n HIS 39 Ca -0.43 0.52 0.12 0.00 0.46 0.00 0.00 57.72 58.39 1sh4 n HIS 39 Cb 0.94 -2.45 0.70 0.00 -0.12 0.00 0.00 29.99 29.06 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 8.92 0.00 -0.02 1.57 0.13 -1.91 0.12 132.00 140.80 1sh4 h PRO 40 Ca -0.35 0.00 0.01 0.00 -0.87 0.00 0.00 66.00 64.78 1sh4 h PRO 40 Cb 1.34 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.46 1sh4 h PRO 40 CO 1.00 0.13 0.05 0.78 -0.23 0.00 0.00 178.00 179.73 1sh4 h GLY 41 N 0.92 0.00 0.00 1.56 0.00 -1.97 -3.48 103.07 100.10 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 -1.20 2.47 0.07 4.60 0.00 0.41 -4.61 105.19 106.93 1sh4 n GLY 42 Ca -0.02 -1.98 -0.06 0.00 0.00 0.00 0.00 46.02 43.95 1sh4 n GLY 42 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1sh4 h GLU 43 N 0.00 -0.04 -0.33 1.61 5.08 -1.77 -3.22 114.58 115.90 1sh4 h GLU 43 Ca 0.00 0.00 -0.05 0.00 -1.00 0.00 0.00 59.36 58.32 1sh4 h GLU 43 Cb 0.00 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.24 1sh4 h GLU 43 CO 0.00 0.35 0.01 0.93 -1.00 0.00 0.00 179.01 179.30 1sh4 h GLU 44 N -0.99 0.51 -0.10 2.33 5.08 -1.91 0.31 114.58 119.82 1sh4 h GLU 44 Ca -0.00 -0.10 -0.10 0.00 -1.00 0.00 0.00 59.36 58.15 1sh4 h GLU 44 Cb 0.41 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.57 1sh4 h GLU 44 CO 0.01 0.53 -0.39 1.25 -1.00 0.00 0.00 179.01 179.41 1sh4 h HIS 45 N 0.49 0.23 0.00 4.33 2.76 -1.82 0.29 115.15 121.45 1sh4 h HIS 45 Ca 0.11 -0.06 -0.12 0.00 -2.20 0.00 0.00 60.37 58.10 1sh4 h HIS 45 Cb 0.31 -0.05 -0.02 0.00 1.55 0.00 0.00 27.41 29.20 1sh4 h HIS 45 CO 0.01 0.56 -0.73 1.25 -1.30 0.00 0.00 177.93 177.72 1sh4 h LEU 46 N 0.17 0.00 0.00 0.26 5.85 -0.99 -3.32 115.31 117.28 1sh4 h LEU 46 Ca 0.02 0.00 -0.00 0.00 0.84 0.00 0.00 57.88 58.73 1sh4 h LEU 46 Cb 0.77 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.80 1sh4 h LEU 46 CO 0.06 0.53 -0.01 -0.09 -0.34 0.00 0.00 178.44 178.59 1sh4 h ARG 47 N 0.00 0.01 -0.62 1.25 1.12 -0.20 -2.97 114.38 112.97 1sh4 h ARG 47 Ca -0.04 -0.01 0.09 0.00 -1.11 0.00 0.00 59.98 58.91 1sh4 h ARG 47 Cb 1.44 0.00 -0.10 0.00 -0.01 0.00 0.00 29.97 31.30 1sh4 h ARG 47 CO 0.06 0.85 -0.25 -1.91 -3.11 0.00 0.00 179.97 175.61 1sh4 n GLU 48 N -4.68 -0.15 -0.15 0.20 0.00 0.10 0.14 120.64 116.10 1sh4 n GLU 48 Ca -0.10 0.95 -0.12 0.00 0.00 0.00 0.00 57.16 57.89 1sh4 n GLU 48 Cb 0.41 -1.40 -0.00 0.00 0.00 0.00 0.00 31.44 30.45 1sh4 n GLU 48 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.13 179.09 1sh4 h GLN 49 N 0.00 0.99 -6.61 5.31 1.08 -1.66 -3.48 115.11 110.75 1sh4 h GLN 49 Ca 0.21 -0.45 -0.55 0.00 -1.45 0.00 0.00 58.65 56.41 1sh4 h GLN 49 Cb 0.36 -0.02 0.20 0.00 -0.05 0.00 0.00 27.48 27.97 1sh4 h GLN 49 CO -0.61 1.12 -0.65 0.00 -0.95 0.00 0.00 178.83 177.74 1sh4 n ALA 50 N -2.53 -2.42 0.00 3.87 0.00 0.12 -4.01 120.51 115.54 1sh4 n ALA 50 Ca -0.00 -0.43 0.00 0.00 0.00 0.00 0.00 53.44 53.01 1sh4 n ALA 50 Cb 0.48 -1.74 0.00 0.00 0.00 0.00 0.00 19.45 18.19 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 1.82 1.40 0.00 0.00 0.00 0.95 -4.84 105.19 104.53 1sh4 n GLY 51 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.09 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 -1.35 -0.72 0.00 -0.02 0.00 -1.26 -2.91 105.19 98.94 1sh4 n GLY 52 Ca 0.00 -1.02 0.00 0.00 0.00 0.00 0.00 46.02 45.00 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 0.57 0.00 -0.34 1.61 -0.08 -1.25 -3.07 116.55 113.99 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 0.00 2.18 0.04 -1.67 0.00 0.19 -4.79 120.51 116.46 1sh4 n ALA 54 Ca 0.00 -1.85 -0.13 0.00 0.00 0.00 0.00 53.44 51.46 1sh4 n ALA 54 Cb 0.00 -0.45 -0.09 0.00 0.00 0.00 0.00 19.45 18.91 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 3.62 1.12 0.09 0.00 2.02 -1.71 0.11 112.91 118.15 1sh4 h THR 55 Ca -0.01 -0.73 0.02 0.00 0.77 0.00 0.00 66.41 66.46 1sh4 h THR 55 Cb 1.22 1.59 -0.03 0.00 -1.74 0.00 0.00 68.15 69.19 1sh4 h THR 55 CO 0.00 0.18 -0.21 -0.08 0.37 0.00 0.00 175.52 175.79 1sh4 h GLU 56 N -0.44 -0.36 -0.60 6.66 4.81 -1.88 -2.01 114.58 120.75 1sh4 h GLU 56 Ca -0.01 0.02 -0.02 0.00 -0.13 0.00 0.00 59.36 59.22 1sh4 h GLU 56 Cb 0.38 0.08 -0.03 0.00 0.63 0.00 0.00 28.75 29.81 1sh4 h GLU 56 CO 0.02 -0.24 0.29 -0.97 -0.73 0.00 0.00 179.01 177.38 1sh4 h ASN 57 N -0.38 0.78 -0.58 1.04 -0.73 -1.90 0.17 115.58 113.98 1sh4 h ASN 57 Ca 0.03 -0.13 0.11 0.00 1.87 0.00 0.00 56.30 58.18 1sh4 h ASN 57 Cb 0.41 -0.20 -0.03 0.00 0.27 0.00 0.00 38.32 38.77 1sh4 h ASN 57 CO -0.13 0.68 0.39 0.15 -0.37 0.00 0.00 177.43 178.16 1sh4 h PHE 58 N 0.82 0.37 0.02 0.67 3.57 -0.74 -0.88 116.94 120.76 1sh4 h PHE 58 Ca 0.21 0.01 -0.35 0.00 3.53 0.00 0.00 57.97 61.37 1sh4 h PHE 58 Cb 0.11 -0.12 -0.05 0.00 2.79 0.00 0.00 35.95 38.67 1sh4 h PHE 58 CO -0.00 0.17 -2.13 -1.91 -2.23 0.00 0.00 178.31 172.21 1sh4 n GLU 59 N -4.46 0.68 0.09 1.11 4.07 -0.77 0.43 120.64 121.78 1sh4 n GLU 59 Ca 0.10 0.17 -0.13 0.00 -0.06 0.00 0.00 57.16 57.23 1sh4 n GLU 59 Cb 0.40 -1.64 -0.07 0.00 -0.06 0.00 0.00 31.44 30.07 1sh4 n GLU 59 CO 0.00 0.00 0.00 0.22 -0.06 0.00 0.00 177.13 177.29 1sh4 h ASP 60 N 0.01 -0.12 -0.28 4.31 3.58 -0.53 -2.35 116.42 121.04 1sh4 h ASP 60 Ca -0.45 -0.03 -0.02 0.00 0.42 0.00 0.00 57.03 56.96 1sh4 h ASP 60 Cb 2.07 0.03 -0.01 0.00 1.72 0.00 0.00 39.33 43.14 1sh4 h ASP 60 CO 0.03 -0.05 0.12 0.58 -2.88 0.00 0.00 179.24 177.04 1sh4 h VAL 61 N -0.17 1.17 -5.26 2.25 2.07 -1.31 -3.48 116.25 111.53 1sh4 h VAL 61 Ca -0.01 -0.52 0.00 0.00 0.82 0.00 0.00 66.70 66.98 1sh4 h VAL 61 Cb 0.13 1.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.90 1sh4 h VAL 61 CO 0.02 0.18 -0.14 0.61 0.02 0.00 0.00 177.57 178.26 1sh4 n GLY 62 N -0.75 -1.23 0.00 2.17 0.00 0.17 -4.98 105.19 100.57 1sh4 n GLY 62 Ca -0.02 0.67 0.00 0.00 0.00 0.00 0.00 46.02 46.66 1sh4 n GLY 62 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1sh4 n HIS 63 N -1.33 0.00 -0.05 1.61 8.25 -1.13 -4.97 115.22 117.59 1sh4 n HIS 63 Ca 0.03 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.49 1sh4 n HIS 63 Cb 0.48 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.59 1sh4 n HIS 63 CO 0.00 0.00 0.00 -1.13 0.64 0.00 0.00 176.34 175.85 1sh4 n SER 64 N 0.00 0.00 -0.02 0.41 3.41 -1.26 0.70 113.62 116.86 1sh4 n SER 64 Ca 0.00 0.00 -0.09 0.00 -0.26 0.00 0.00 58.87 58.52 1sh4 n SER 64 Cb 0.00 -0.16 -0.02 0.00 -0.26 0.00 0.00 64.21 63.76 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 -0.11 0.54 -0.81 6.66 1.35 -1.99 -1.04 112.91 117.52 1sh4 h THR 65 Ca 0.00 0.00 0.20 0.00 -0.55 0.00 0.00 66.41 66.06 1sh4 h THR 65 Cb 0.02 0.54 -0.13 0.00 -1.73 0.00 0.00 68.15 66.85 1sh4 h THR 65 CO 0.00 0.00 0.16 0.44 -0.25 0.00 0.00 175.52 175.87 1sh4 h ASP 66 N -0.20 -0.08 0.10 5.36 5.19 -2.04 0.41 116.42 125.16 1sh4 h ASP 66 Ca 0.11 0.18 -0.00 0.00 -0.62 0.00 0.00 57.03 56.70 1sh4 h ASP 66 Cb 0.36 0.26 0.00 0.00 0.18 0.00 0.00 39.33 40.14 1sh4 h ASP 66 CO -0.29 -0.12 -0.05 0.00 -3.12 0.00 0.00 179.24 175.67 1sh4 h ALA 67 N 1.71 -0.13 -0.91 3.45 0.00 -1.89 0.16 119.26 121.66 1sh4 h ALA 67 Ca 0.48 -0.14 0.09 0.00 0.00 0.00 0.00 54.91 55.33 1sh4 h ALA 67 Cb 0.89 0.05 -0.07 0.00 0.00 0.00 0.00 17.79 18.67 1sh4 h ALA 67 CO -0.61 -0.44 0.59 0.00 0.00 0.00 0.00 179.25 178.78 1sh4 h ARG 68 N -0.39 0.91 -0.45 0.00 -0.00 0.15 0.16 114.38 114.75 1sh4 h ARG 68 Ca -0.01 -0.05 -0.03 0.00 -0.50 0.00 0.00 59.98 59.38 1sh4 h ARG 68 Cb 0.33 -0.20 -0.02 0.00 0.00 0.00 0.00 29.97 30.08 1sh4 h ARG 68 CO 0.02 0.60 0.16 0.93 0.00 0.00 0.00 179.97 181.68 1sh4 h GLU 69 N 0.93 0.68 -0.41 0.04 4.39 -0.15 -2.89 114.58 117.18 1sh4 h GLU 69 Ca 0.42 -0.13 0.07 0.00 0.34 0.00 0.00 59.36 60.06 1sh4 h GLU 69 Cb 0.36 -0.10 -0.07 0.00 -0.10 0.00 0.00 28.75 28.84 1sh4 h GLU 69 CO -0.18 0.64 0.00 1.25 -1.16 0.00 0.00 179.01 179.56 1sh4 h LEU 70 N 0.58 -0.16 -0.64 1.33 5.85 0.79 -3.08 115.31 119.96 1sh4 h LEU 70 Ca 0.15 0.09 0.00 0.00 0.84 0.00 0.00 57.88 58.96 1sh4 h LEU 70 Cb 0.23 0.17 0.00 0.00 0.37 0.00 0.00 40.66 41.42 1sh4 h LEU 70 CO -0.01 -0.05 0.00 -1.20 -0.34 0.00 0.00 178.44 176.85 1sh4 n SER 71 N -5.20 0.32 -0.35 1.25 7.64 -0.10 -0.32 113.62 116.87 1sh4 n SER 71 Ca 0.03 0.62 0.15 0.00 1.01 0.00 0.00 58.87 60.68 1sh4 n SER 71 Cb 0.21 -0.68 0.35 0.00 -1.01 0.00 0.00 64.21 63.09 1sh4 n SER 71 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 1sh4 h LYS 72 N 0.00 0.66 0.00 1.43 1.57 -1.65 0.13 116.57 118.72 1sh4 h LYS 72 Ca 0.00 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1sh4 h LYS 72 Cb 0.10 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.27 1sh4 h LYS 72 CO 0.00 0.44 0.00 -2.37 -0.57 0.00 0.00 179.45 176.95 1sh4 n THR 73 N -4.80 0.20 0.01 -0.16 5.66 0.56 -3.67 114.28 112.08 1sh4 n THR 73 Ca 0.25 0.05 0.05 0.00 -3.05 0.00 0.00 64.05 61.35 1sh4 n THR 73 Cb 0.65 -0.62 -0.08 0.00 -1.55 0.00 0.00 70.33 68.73 1sh4 n THR 73 CO 0.00 0.00 0.00 0.49 -3.05 0.00 0.00 175.07 172.51 1sh4 n PHE 74 N -1.38 0.00 -2.18 1.09 3.72 0.24 -5.01 117.46 113.95 1sh4 n PHE 74 Ca 0.10 0.00 -0.33 0.00 -0.05 0.00 0.00 57.45 57.17 1sh4 n PHE 74 Cb 0.25 -0.23 -0.00 0.00 -0.94 0.00 0.00 39.48 38.56 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 -2.69 3.78 -0.00 4.37 1.01 0.08 -0.37 121.20 127.37 1sh4 s ILE 75 Ca -0.04 0.92 0.01 0.00 0.00 0.00 0.00 60.65 61.54 1sh4 s ILE 75 Cb 0.07 -3.40 -0.01 0.00 0.01 0.00 0.00 42.46 39.12 1sh4 s ILE 75 CO 0.43 -0.43 0.01 2.30 0.00 0.00 0.00 174.94 177.26 1sh4 n ILE 76 N -1.73 0.03 0.00 2.92 -5.35 -0.07 -4.81 119.36 110.34 1sh4 n ILE 76 Ca 0.09 -0.03 0.00 0.00 -0.27 0.00 0.00 62.75 62.54 1sh4 n ILE 76 Cb 0.53 -0.09 0.00 0.00 -1.74 0.00 0.00 39.64 38.33 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 2.64 -0.56 3.79 3.28 0.00 -1.14 -4.61 105.19 108.59 1sh4 n GLY 77 Ca -0.01 0.05 -0.24 0.00 0.00 0.00 0.00 46.02 45.82 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 2.31 0.00 1.61 8.01 -1.26 0.06 118.70 129.43 1sh4 s GLU 78 Ca 0.00 -1.79 0.00 0.00 0.01 0.00 0.00 54.97 53.19 1sh4 s GLU 78 Cb 0.00 -2.09 0.00 0.00 -4.31 0.00 0.00 34.13 27.73 1sh4 s GLU 78 CO 0.00 -0.19 0.88 1.47 0.01 0.00 0.00 175.26 177.43 1sh4 n LEU 79 N -1.37 0.14 -0.44 1.80 -0.00 0.08 -0.68 117.00 116.53 1sh4 n LEU 79 Ca -0.00 -0.07 0.00 0.00 -0.00 0.00 0.00 56.01 55.94 1sh4 n LEU 79 Cb 0.64 -0.07 0.00 0.00 -0.00 0.00 0.00 43.42 43.99 1sh4 n LEU 79 CO 0.44 0.04 -0.13 1.57 -0.00 0.00 0.00 177.39 179.31 1sh4 n HIS 80 N -0.42 -1.20 1.19 1.47 -0.00 -1.25 -4.14 115.22 110.87 1sh4 n HIS 80 Ca 0.00 0.64 0.12 0.00 -0.00 0.00 0.00 57.72 58.49 1sh4 n HIS 80 Cb 0.04 -1.48 0.64 0.00 -0.00 0.00 0.00 29.99 29.18 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 -1.49 0.35 -1.13 1.57 -0.04 -1.26 -2.15 135.00 130.85 1sh4 n PRO 81 Ca 0.00 0.05 -0.25 0.00 -0.04 0.00 0.00 63.50 63.26 1sh4 n PRO 81 Cb 0.08 -1.50 0.11 0.00 -0.04 0.00 0.00 33.50 32.16 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 -1.29 5.42 0.22 3.54 2.03 -1.26 -4.35 116.55 120.85 1sh4 n ASP 82 Ca 0.12 -3.48 0.00 0.00 0.52 0.00 0.00 54.79 51.95 1sh4 n ASP 82 Cb 0.21 -0.89 0.00 0.00 -0.72 0.00 0.00 41.12 39.71 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 -0.75 -3.31 0.00 1.67 -0.08 -1.23 -5.00 116.55 107.85 1sh4 n ASP 83 Ca 0.53 0.82 0.00 0.00 -1.51 0.00 0.00 54.79 54.62 1sh4 n ASP 83 Cb 1.10 3.12 0.00 0.00 2.34 0.00 0.00 41.12 47.68 1sh4 n ASP 83 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86