#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jh3 s LEU 2 N 0.00 3.95 0.00 0.00 1.02 -1.26 -4.92 118.68 117.47 1jh3 s LEU 2 Ca 0.00 2.01 0.00 0.00 0.02 0.00 0.00 54.13 56.16 1jh3 s LEU 2 Cb 0.00 -4.41 0.00 0.00 0.02 0.00 0.00 46.19 41.80 1jh3 s LEU 2 CO 0.00 -0.72 0.00 0.33 0.02 0.00 0.00 176.35 175.98 1jh3 n PHE 3 N -0.65 -0.45 -1.11 0.29 7.35 -1.26 -5.09 117.46 116.54 1jh3 n PHE 3 Ca 0.08 0.00 -0.29 0.00 -0.76 0.00 0.00 57.45 56.48 1jh3 n PHE 3 Cb 0.51 0.38 0.19 0.00 0.35 0.00 0.00 39.48 40.91 1jh3 n PHE 3 CO 0.00 0.00 0.00 -1.12 -0.76 0.00 0.00 176.76 174.88 1jh3 s SER 4 N -3.87 2.20 -1.11 -2.13 0.01 -1.26 -4.92 113.70 102.61 1jh3 s SER 4 Ca 0.00 1.12 -0.07 0.00 1.31 0.00 0.00 55.95 58.31 1jh3 s SER 4 Cb 0.00 -1.75 0.00 0.00 0.21 0.00 0.00 66.02 64.48 1jh3 s SER 4 CO 0.00 -3.39 2.77 0.61 0.41 0.00 0.00 173.24 173.64 1jh3 n GLY 5 N -0.92 4.53 3.09 3.44 0.00 -1.26 -4.93 105.19 109.14 1jh3 n GLY 5 Ca 0.06 -1.76 -0.24 0.00 0.00 0.00 0.00 46.02 44.08 1jh3 n GLY 5 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1jh3 n ASP 6 N 2.23 -0.17 -3.74 1.61 8.00 -1.26 -4.89 116.55 118.32 1jh3 n ASP 6 Ca 0.63 -1.35 -0.39 0.00 0.71 0.00 0.00 54.79 54.40 1jh3 n ASP 6 Cb 0.37 -0.83 -0.11 0.00 -0.02 0.00 0.00 41.12 40.54 1jh3 n ASP 6 CO 0.00 0.00 0.00 2.30 -0.39 0.00 0.00 177.20 179.11 1jh3 n ILE 7 N -3.61 0.34 0.41 0.53 -6.64 -1.26 -4.72 119.36 104.41 1jh3 n ILE 7 Ca 0.13 -0.31 0.13 0.00 -1.77 0.00 0.00 62.75 60.93 1jh3 n ILE 7 Cb 0.47 -2.05 0.50 0.00 -1.44 0.00 0.00 39.64 37.11 1jh3 n ILE 7 CO 0.00 0.00 0.00 0.00 -1.77 0.00 0.00 176.55 174.78 1jh3 h ALA 8 N 9.97 1.00 0.00 -1.28 0.00 -1.95 -0.87 119.26 126.13 1jh3 h ALA 8 Ca 0.24 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.15 1jh3 h ALA 8 Cb 0.76 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.55 1jh3 h ALA 8 CO 1.83 0.00 0.00 -0.91 0.00 0.00 0.00 179.25 180.17 1jh3 h ASN 9 N 0.00 0.00 -3.28 0.00 2.35 -1.99 -3.40 115.58 109.26 1jh3 h ASN 9 Ca 0.00 0.00 -0.69 0.00 -0.55 0.00 0.00 56.30 55.06 1jh3 h ASN 9 Cb 0.46 0.00 -0.36 0.00 0.05 0.00 0.00 38.32 38.46 1jh3 h ASN 9 CO 0.00 0.00 -0.16 -0.76 -1.65 0.00 0.00 177.43 174.86 1jh3 s LEU 10 N -6.08 5.45 0.98 1.61 2.01 -0.33 -4.93 118.68 117.39 1jh3 s LEU 10 Ca 0.06 -3.77 -0.16 0.00 0.01 0.00 0.00 54.13 50.27 1jh3 s LEU 10 Cb 0.06 -1.87 0.20 0.00 0.01 0.00 0.00 46.19 44.59 1jh3 s LEU 10 CO 0.65 -0.16 1.28 -0.89 1.01 0.00 0.00 176.35 178.23 1jh3 s THR 11 N -1.41 1.94 0.03 5.49 2.01 -1.26 -4.77 115.64 117.68 1jh3 s THR 11 Ca 0.27 0.00 -0.26 0.00 0.31 0.00 0.00 61.69 62.02 1jh3 s THR 11 Cb -0.06 -2.92 -0.17 0.00 0.01 0.00 0.00 72.50 69.36 1jh3 s THR 11 CO -0.13 0.00 1.40 0.00 -0.69 0.00 0.00 174.62 175.19 1jh3 h ALA 12 N -1.73 -0.31 0.00 7.40 0.00 -1.97 0.29 119.26 122.94 1jh3 h ALA 12 Ca -0.45 -0.16 -0.05 0.00 0.00 0.00 0.00 54.91 54.25 1jh3 h ALA 12 Cb 1.25 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 19.15 1jh3 h ALA 12 CO 0.40 -0.55 -0.26 0.00 0.00 0.00 0.00 179.25 178.85 1jh3 h ALA 13 N 0.14 1.26 -0.24 0.00 0.00 -1.98 0.33 119.26 118.78 1jh3 h ALA 13 Ca -0.03 -0.23 -0.10 0.00 0.00 0.00 0.00 54.91 54.54 1jh3 h ALA 13 Cb 0.41 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.16 1jh3 h ALA 13 CO 0.05 0.32 -0.26 1.49 0.00 0.00 0.00 179.25 180.85 1jh3 h GLU 14 N 0.00 0.60 0.21 0.00 4.57 -1.85 -0.15 114.58 117.95 1jh3 h GLU 14 Ca -0.00 -0.32 -0.01 0.00 -1.18 0.00 0.00 59.36 57.84 1jh3 h GLU 14 Cb 0.57 0.02 0.00 0.00 -0.16 0.00 0.00 28.75 29.18 1jh3 h GLU 14 CO 0.03 0.92 -0.10 0.82 -1.18 0.00 0.00 179.01 179.50 1jh3 h ILE 15 N 0.30 0.87 0.03 2.32 2.04 -0.13 0.15 117.51 123.08 1jh3 h ILE 15 Ca 0.04 -0.77 0.00 0.00 1.00 0.00 0.00 64.86 65.12 1jh3 h ILE 15 Cb 0.82 1.30 -0.01 0.00 -0.74 0.00 0.00 36.82 38.19 1jh3 h ILE 15 CO 0.06 0.16 -0.04 -0.33 0.00 0.00 0.00 178.15 178.01 1jh3 h GLU 16 N -0.69 -0.07 -0.03 2.37 5.08 -0.95 0.37 114.58 120.65 1jh3 h GLU 16 Ca -0.03 0.01 -0.10 0.00 -1.00 0.00 0.00 59.36 58.23 1jh3 h GLU 16 Cb 0.48 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.74 1jh3 h GLU 16 CO 0.05 -0.05 -0.46 1.96 -1.00 0.00 0.00 179.01 179.51 1jh3 h GLN 17 N -0.08 0.08 -0.59 2.33 1.08 -1.10 -0.68 115.11 116.15 1jh3 h GLN 17 Ca 0.01 -0.04 -0.03 0.00 -1.45 0.00 0.00 58.65 57.13 1jh3 h GLN 17 Cb 0.08 0.00 -0.03 0.00 -0.05 0.00 0.00 27.48 27.49 1jh3 h GLN 17 CO -0.02 0.52 0.24 0.78 -0.95 0.00 0.00 178.83 179.40 1jh3 h GLY 18 N 1.35 0.94 -0.66 3.46 0.00 -0.06 -3.29 103.07 104.81 1jh3 h GLY 18 Ca 0.00 -0.51 0.00 0.00 0.00 0.00 0.00 47.33 46.82 1jh3 h GLY 18 CO 0.06 0.48 0.00 0.69 0.00 0.00 0.00 176.54 177.78 1jh3 n PHE 19 N -4.47 0.05 0.00 5.60 3.72 0.06 -4.44 117.46 117.97 1jh3 n PHE 19 Ca 0.03 -0.08 0.00 0.00 -0.05 0.00 0.00 57.45 57.35 1jh3 n PHE 19 Cb 0.16 -0.01 0.00 0.00 -0.94 0.00 0.00 39.48 38.70 1jh3 n PHE 19 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 176.76 178.34 1jh3 n LYS 20 N 0.40 0.00 0.09 -1.08 5.02 -0.28 -1.36 118.16 120.96 1jh3 n LYS 20 Ca 0.05 0.00 -0.18 0.00 -2.02 0.00 0.00 58.31 56.16 1jh3 n LYS 20 Cb 0.22 -0.98 -0.11 0.00 -0.02 0.00 0.00 35.03 34.14 1jh3 n LYS 20 CO 0.00 0.00 0.00 0.22 -0.52 0.00 0.00 177.40 177.10 1jh3 h ASP 21 N 0.75 0.67 -2.96 4.39 1.82 -1.83 -3.47 116.42 115.79 1jh3 h ASP 21 Ca 0.00 -0.63 -0.49 0.00 -0.39 0.00 0.00 57.03 55.52 1jh3 h ASP 21 Cb 0.00 -0.21 -0.14 0.00 0.68 0.00 0.00 39.33 39.66 1jh3 h ASP 21 CO 0.00 1.45 -0.67 0.54 -1.61 0.00 0.00 179.24 178.95 1jh3 s VAL 22 N -2.94 1.61 0.95 2.25 0.11 -0.46 -5.13 120.40 116.79 1jh3 s VAL 22 Ca -0.07 -2.11 -0.15 0.00 -2.93 0.00 0.00 61.98 56.72 1jh3 s VAL 22 Cb 0.07 -2.47 0.19 0.00 -1.53 0.00 0.00 36.38 32.64 1jh3 s VAL 22 CO 0.90 -0.28 1.30 -2.16 -3.33 0.00 0.00 175.10 171.54 1jh3 s PRO 23 N -3.74 0.72 0.44 1.54 0.04 -1.26 -4.89 135.00 127.85 1jh3 s PRO 23 Ca 0.30 -0.44 0.03 0.00 0.04 0.00 0.00 61.00 60.92 1jh3 s PRO 23 Cb 0.04 -1.88 0.03 0.00 0.04 0.00 0.00 34.50 32.73 1jh3 s PRO 23 CO 0.12 -2.35 0.21 -1.13 0.04 0.00 0.00 177.00 173.89 1jh3 n SER 24 N -3.71 2.71 -4.11 6.66 3.41 -1.26 -3.81 113.62 113.51 1jh3 n SER 24 Ca 0.15 -2.65 -0.08 0.00 -0.26 0.00 0.00 58.87 56.02 1jh3 n SER 24 Cb 0.59 0.09 -0.10 0.00 -0.26 0.00 0.00 64.21 64.53 1jh3 n SER 24 CO 0.00 0.00 0.00 0.12 -0.16 0.00 0.00 175.04 175.00 1jh3 s PHE 25 N -2.33 0.68 -0.05 7.33 5.36 0.24 -4.93 117.98 124.29 1jh3 s PHE 25 Ca 0.16 -1.13 -0.04 0.00 -0.96 0.00 0.00 56.93 54.96 1jh3 s PHE 25 Cb -0.01 -0.42 0.02 0.00 -0.34 0.00 0.00 43.02 42.26 1jh3 s PHE 25 CO 0.10 -0.47 0.12 0.54 -1.46 0.00 0.00 175.22 174.06 1jh3 s VAL 26 N -3.99 -0.01 -0.04 3.12 0.11 -1.26 -0.57 120.40 117.78 1jh3 s VAL 26 Ca 0.16 0.03 0.06 0.00 -2.93 0.00 0.00 61.98 59.30 1jh3 s VAL 26 Cb 0.08 -0.18 -0.02 0.00 -1.53 0.00 0.00 36.38 34.72 1jh3 s VAL 26 CO -0.04 0.01 -0.22 -1.38 -3.33 0.00 0.00 175.10 170.15 1jh3 s HIS 27 N 0.24 2.47 -1.39 1.54 -3.43 -0.61 -4.91 115.29 109.20 1jh3 s HIS 27 Ca -0.01 -0.38 -0.15 0.00 -0.80 0.00 0.00 55.06 53.72 1jh3 s HIS 27 Cb -0.03 -1.56 0.07 0.00 -1.43 0.00 0.00 32.58 29.63 1jh3 s HIS 27 CO -0.01 0.01 2.03 -1.91 -2.00 0.00 0.00 174.74 172.86 1jh3 n GLU 28 N 2.47 3.04 -4.00 -0.38 2.13 -1.26 -1.23 120.64 121.42 1jh3 n GLU 28 Ca -0.17 -2.93 -0.09 0.00 0.66 0.00 0.00 57.16 54.64 1jh3 n GLU 28 Cb 0.52 -3.30 -0.10 0.00 0.27 0.00 0.00 31.44 28.82 1jh3 n GLU 28 CO 0.00 0.00 0.00 0.20 -0.41 0.00 0.00 177.13 176.92 1jh3 s GLY 29 N 3.23 0.29 0.00 8.31 0.00 -1.26 -4.97 107.32 112.92 1jh3 s GLY 29 Ca 0.48 -0.75 0.00 0.00 0.00 0.00 0.00 44.72 44.44 1jh3 s GLY 29 CO -0.03 -0.85 0.00 0.61 0.00 0.00 0.00 173.10 172.83 1jh3 n GLY 30 N 0.98 -0.18 3.78 0.20 0.00 -1.26 -4.85 105.19 103.85 1jh3 n GLY 30 Ca -0.20 -1.61 -0.41 0.00 0.00 0.00 0.00 46.02 43.80 1jh3 n GLY 30 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 1jh3 s ASP 31 N -1.00 6.32 -0.21 1.61 -4.77 -1.26 -4.88 116.67 112.49 1jh3 s ASP 31 Ca 0.00 3.01 -0.17 0.00 -3.30 0.00 0.00 52.55 52.09 1jh3 s ASP 31 Cb 0.00 -2.67 0.06 0.00 -1.09 0.00 0.00 42.92 39.22 1jh3 s ASP 31 CO 0.00 -0.88 0.54 -0.69 0.70 0.00 0.00 175.17 174.83 1jh3 s VAL 32 N -1.13 -0.00 0.12 2.11 1.01 -1.26 -4.95 120.40 116.29 1jh3 s VAL 32 Ca 0.53 0.02 -0.35 0.00 0.00 0.00 0.00 61.98 62.18 1jh3 s VAL 32 Cb -0.46 -0.76 -0.16 0.00 0.00 0.00 0.00 36.38 35.00 1jh3 s VAL 32 CO 0.62 0.01 1.31 -2.65 0.00 0.00 0.00 175.10 174.39 1jh3 n PRO 33 N 3.22 1.25 -0.34 2.72 -0.02 -1.26 -3.66 135.00 136.91 1jh3 n PRO 33 Ca -0.16 0.45 0.26 0.00 -2.02 0.00 0.00 63.50 62.02 1jh3 n PRO 33 Cb 0.56 -2.06 0.54 0.00 -0.02 0.00 0.00 33.50 32.52 1jh3 n PRO 33 CO 0.00 0.00 0.00 1.37 1.98 0.00 0.00 175.50 178.85 1jh3 h LEU 34 N 4.34 0.40 -0.23 2.45 -0.00 -1.67 0.70 115.31 121.30 1jh3 h LEU 34 Ca -0.46 0.09 0.00 0.00 -0.00 0.00 0.00 57.88 57.51 1jh3 h LEU 34 Cb 1.33 0.04 0.00 0.00 -0.00 0.00 0.00 40.66 42.03 1jh3 h LEU 34 CO 0.76 0.03 -0.04 0.55 -0.00 0.00 0.00 178.44 179.74 1jh3 n VAL 35 N -4.64 0.00 -0.12 0.15 3.14 -1.26 -1.26 118.33 114.34 1jh3 n VAL 35 Ca 0.28 -0.06 -0.23 0.00 -2.96 0.00 0.00 64.34 61.37 1jh3 n VAL 35 Cb 0.99 -0.20 -0.11 0.00 -1.06 0.00 0.00 33.84 33.45 1jh3 n VAL 35 CO 0.00 0.00 0.00 1.21 -6.46 0.00 0.00 176.83 171.58 1jh3 n GLU 36 N -0.85 0.63 0.23 1.45 4.07 0.10 -4.28 120.64 121.99 1jh3 n GLU 36 Ca 0.18 0.22 0.13 0.00 -0.06 0.00 0.00 57.16 57.63 1jh3 n GLU 36 Cb 0.23 -1.53 0.34 0.00 -0.06 0.00 0.00 31.44 30.41 1jh3 n GLU 36 CO 0.00 0.00 0.00 1.37 -0.06 0.00 0.00 177.13 178.44 1jh3 h LEU 37 N -0.40 0.00 -0.30 4.31 8.10 -0.98 -1.36 115.31 124.69 1jh3 h LEU 37 Ca -0.61 0.00 -0.13 0.00 0.11 0.00 0.00 57.88 57.26 1jh3 h LEU 37 Cb 1.78 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 41.98 1jh3 h LEU 37 CO -0.20 0.06 -0.61 0.17 -4.11 0.00 0.00 178.44 173.75 1jh3 h LEU 38 N 0.00 0.00 0.18 0.17 -0.00 -1.42 0.22 115.31 114.47 1jh3 h LEU 38 Ca -0.00 0.00 -0.26 0.00 -0.00 0.00 0.00 57.88 57.62 1jh3 h LEU 38 Cb 0.86 0.00 0.03 0.00 -0.00 0.00 0.00 40.66 41.55 1jh3 h LEU 38 CO 0.01 0.61 -1.11 1.62 -0.00 0.00 0.00 178.44 179.56 1jh3 h VAL 39 N 0.00 1.40 -0.09 0.15 3.04 -1.58 0.24 116.25 119.40 1jh3 h VAL 39 Ca -0.01 -2.58 -0.00 0.00 -1.01 0.00 0.00 66.70 63.10 1jh3 h VAL 39 Cb 1.34 3.08 -0.00 0.00 -2.01 0.00 0.00 31.29 33.70 1jh3 h VAL 39 CO 0.08 0.75 0.04 0.28 -1.01 0.00 0.00 177.57 177.71 1jh3 h SER 40 N -0.10 0.12 1.48 3.17 0.02 -1.34 -3.23 113.55 113.67 1jh3 h SER 40 Ca -0.19 -0.13 0.00 0.00 -0.84 0.00 0.00 61.79 60.62 1jh3 h SER 40 Cb 1.87 -0.03 0.00 0.00 0.14 0.00 0.00 62.40 64.38 1jh3 h SER 40 CO 0.21 0.22 0.00 0.00 -1.14 0.00 0.00 176.83 176.12 1jh3 h ALA 41 N 0.90 1.00 -0.31 3.77 0.00 -0.47 -3.47 119.26 120.69 1jh3 h ALA 41 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.94 1jh3 h ALA 41 Cb 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.93 1jh3 h ALA 41 CO -0.00 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.66 1jh3 n GLY 42 N 1.08 1.07 0.08 0.00 0.00 0.63 -4.76 105.19 103.30 1jh3 n GLY 42 Ca 0.05 -0.36 -0.06 0.00 0.00 0.00 0.00 46.02 45.64 1jh3 n GLY 42 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1jh3 h ILE 43 N 0.00 0.63 -1.87 -0.61 5.03 -1.28 -3.45 117.51 115.95 1jh3 h ILE 43 Ca 0.00 -1.37 -0.20 0.00 -0.12 0.00 0.00 64.86 63.17 1jh3 h ILE 43 Cb 0.48 1.16 -0.30 0.00 -3.03 0.00 0.00 36.82 35.14 1jh3 h ILE 43 CO 0.00 0.20 -0.54 -0.44 -0.68 0.00 0.00 178.15 176.70 1jh3 s SER 44 N -5.68 0.59 0.02 1.72 0.01 -1.22 -5.02 113.70 104.12 1jh3 s SER 44 Ca -0.08 -0.23 0.28 0.00 1.31 0.00 0.00 55.95 57.24 1jh3 s SER 44 Cb -0.01 0.98 1.15 0.00 0.21 0.00 0.00 66.02 68.35 1jh3 s SER 44 CO 0.28 -0.34 1.88 -0.81 0.41 0.00 0.00 173.24 174.66 1jh3 n PRO 45 N 5.35 0.03 -3.13 12.44 -0.04 -1.26 -4.18 135.00 144.20 1jh3 n PRO 45 Ca -0.02 0.02 -0.41 0.00 -0.04 0.00 0.00 63.50 63.05 1jh3 n PRO 45 Cb 0.49 -1.53 -0.07 0.00 -0.04 0.00 0.00 33.50 32.35 1jh3 n PRO 45 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1jh3 s SER 46 N -3.15 6.45 0.39 3.54 0.15 -1.26 -4.97 113.70 114.84 1jh3 s SER 46 Ca 0.13 0.29 0.13 0.00 0.70 0.00 0.00 55.95 57.20 1jh3 s SER 46 Cb 0.18 -2.32 0.95 0.00 -1.71 0.00 0.00 66.02 63.12 1jh3 s SER 46 CO 0.55 -0.51 1.86 0.11 1.20 0.00 0.00 173.24 176.45 1jh3 h LYS 47 N 8.30 0.53 0.42 5.44 1.57 -1.97 0.24 116.57 131.11 1jh3 h LYS 47 Ca -0.27 -0.03 -0.02 0.00 -1.87 0.00 0.00 60.65 58.46 1jh3 h LYS 47 Cb 1.12 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 33.31 1jh3 h LYS 47 CO 0.81 0.35 -0.20 -0.09 -0.57 0.00 0.00 179.45 179.75 1jh3 h ARG 48 N 0.55 -0.55 0.08 3.15 1.12 -1.96 -0.14 114.38 116.63 1jh3 h ARG 48 Ca 0.46 0.04 0.01 0.00 -1.11 0.00 0.00 59.98 59.38 1jh3 h ARG 48 Cb 0.93 0.12 -0.02 0.00 -0.01 0.00 0.00 29.97 30.99 1jh3 h ARG 48 CO -0.20 -0.36 -0.15 0.37 -3.11 0.00 0.00 179.97 176.53 1jh3 h GLN 49 N -0.58 -0.28 -0.55 0.20 5.75 -1.39 -1.71 115.11 116.56 1jh3 h GLN 49 Ca -0.06 0.02 0.09 0.00 -0.15 0.00 0.00 58.65 58.55 1jh3 h GLN 49 Cb 0.44 0.06 -0.11 0.00 1.07 0.00 0.00 27.48 28.95 1jh3 h GLN 49 CO 0.10 -0.18 -0.39 0.00 -2.65 0.00 0.00 178.83 175.70 1jh3 h ALA 50 N 0.59 -0.22 -0.85 3.38 0.00 -0.54 0.50 119.26 122.12 1jh3 h ALA 50 Ca 0.03 0.12 0.04 0.00 0.00 0.00 0.00 54.91 55.10 1jh3 h ALA 50 Cb 0.31 0.86 -0.05 0.00 0.00 0.00 0.00 17.79 18.91 1jh3 h ALA 50 CO -0.09 -0.77 0.54 0.00 0.00 0.00 0.00 179.25 178.94 1jh3 h ARG 51 N -0.22 1.00 -0.18 0.00 3.08 -0.66 0.69 114.38 118.10 1jh3 h ARG 51 Ca 0.19 -0.06 -0.19 0.00 0.07 0.00 0.00 59.98 59.99 1jh3 h ARG 51 Cb 0.56 -0.23 0.00 0.00 0.08 0.00 0.00 29.97 30.39 1jh3 h ARG 51 CO -0.66 0.66 -0.66 1.49 -1.07 0.00 0.00 179.97 179.73 1jh3 h GLU 52 N 1.03 0.67 0.00 0.04 4.81 -0.29 0.32 114.58 121.16 1jh3 h GLU 52 Ca 0.35 -0.49 0.00 0.00 -0.13 0.00 0.00 59.36 59.09 1jh3 h GLU 52 Cb 0.06 0.08 0.00 0.00 0.63 0.00 0.00 28.75 29.52 1jh3 h GLU 52 CO -0.13 1.11 0.00 -0.44 -0.73 0.00 0.00 179.01 178.81 1jh3 h ASP 53 N 0.49 0.00 0.00 1.04 5.19 0.85 0.17 116.42 124.16 1jh3 h ASP 53 Ca -0.02 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.39 1jh3 h ASP 53 Cb 1.25 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.76 1jh3 h ASP 53 CO 0.13 0.00 -0.74 -0.38 -3.12 0.00 0.00 179.24 175.14 1jh3 n ILE 54 N -2.33 0.00 1.17 0.35 5.41 0.15 -4.51 119.36 119.60 1jh3 n ILE 54 Ca -0.01 -0.22 0.13 0.00 1.00 0.00 0.00 62.75 63.64 1jh3 n ILE 54 Cb 0.05 0.66 0.30 0.00 -0.71 0.00 0.00 39.64 39.95 1jh3 n ILE 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1jh3 n GLN 55 N -1.39 0.72 -2.86 0.38 6.02 0.11 -3.73 117.38 116.63 1jh3 n GLN 55 Ca -0.00 -0.45 -0.40 0.00 -0.01 0.00 0.00 57.00 56.13 1jh3 n GLN 55 Cb 0.07 -1.49 -0.05 0.00 1.02 0.00 0.00 30.24 29.79 1jh3 n GLN 55 CO 0.00 0.00 0.00 -0.80 -1.01 0.00 0.00 177.06 175.25 1jh3 s ASN 56 N -2.59 7.38 0.00 1.08 0.02 0.57 -4.90 114.94 116.49 1jh3 s ASN 56 Ca 0.21 1.65 0.00 0.00 -1.02 0.00 0.00 52.86 53.71 1jh3 s ASN 56 Cb 0.19 -2.53 0.02 0.00 0.02 0.00 0.00 41.25 38.95 1jh3 s ASN 56 CO 0.57 0.01 0.34 0.61 0.02 0.00 0.00 177.10 178.65 1jh3 n GLY 57 N 2.18 -0.02 0.63 0.66 0.00 -1.26 -1.61 105.19 105.77 1jh3 n GLY 57 Ca -0.01 -0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.14 1jh3 n GLY 57 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jh3 n ALA 58 N -0.81 2.64 -3.41 4.61 0.00 -1.26 -4.73 120.51 117.54 1jh3 n ALA 58 Ca 0.00 -0.54 -0.44 0.00 0.00 0.00 0.00 53.44 52.46 1jh3 n ALA 58 Cb 0.00 -1.02 -0.06 0.00 0.00 0.00 0.00 19.45 18.38 1jh3 n ALA 58 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 177.50 176.00 1jh3 s ILE 59 N -2.07 4.91 -0.68 0.00 -1.16 -0.63 -0.37 121.20 121.20 1jh3 s ILE 59 Ca 0.32 -1.92 -0.21 0.00 -0.51 0.00 0.00 60.65 58.33 1jh3 s ILE 59 Cb 0.20 -4.14 0.09 0.00 0.61 0.00 0.00 42.46 39.22 1jh3 s ILE 59 CO 0.35 -0.88 0.91 -0.31 -2.81 0.00 0.00 174.94 172.20 1jh3 s TYR 60 N 1.06 2.84 -0.07 3.50 1.51 -0.05 -1.68 117.35 124.46 1jh3 s TYR 60 Ca 0.08 -0.80 -0.28 0.00 -1.01 0.00 0.00 57.07 55.06 1jh3 s TYR 60 Cb -0.23 -4.21 -0.02 0.00 -0.11 0.00 0.00 41.96 37.38 1jh3 s TYR 60 CO -0.01 -1.52 0.94 0.08 -1.11 0.00 0.00 175.55 173.92 1jh3 s VAL 61 N 3.44 4.86 -1.28 0.71 1.01 0.11 -1.20 120.40 128.04 1jh3 s VAL 61 Ca 0.20 1.92 0.00 0.00 0.00 0.00 0.00 61.98 64.11 1jh3 s VAL 61 Cb -0.17 -4.26 0.00 0.00 0.00 0.00 0.00 36.38 31.95 1jh3 s VAL 61 CO 0.06 0.10 0.00 0.59 0.00 0.00 0.00 175.10 175.85 1jh3 n ASN 62 N 4.45 -3.85 0.00 3.32 3.02 -0.18 -1.37 115.26 120.65 1jh3 n ASN 62 Ca 0.06 0.25 0.00 0.00 -0.03 0.00 0.00 54.58 54.86 1jh3 n ASN 62 Cb 0.50 -3.41 0.00 0.00 -0.61 0.00 0.00 39.78 36.26 1jh3 n ASN 62 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1jh3 n GLY 63 N -0.55 0.81 2.99 7.41 0.00 -1.13 -4.96 105.19 109.76 1jh3 n GLY 63 Ca -0.15 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.62 1jh3 n GLY 63 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1jh3 s GLU 64 N -0.68 1.67 -0.27 1.61 2.12 -0.47 -4.91 118.70 117.77 1jh3 s GLU 64 Ca 0.00 -0.37 -0.32 0.00 0.36 0.00 0.00 54.97 54.64 1jh3 s GLU 64 Cb 0.00 -1.49 -0.08 0.00 0.26 0.00 0.00 34.13 32.82 1jh3 s GLU 64 CO 0.00 -0.07 2.19 -2.13 -0.54 0.00 0.00 175.26 174.71 1jh3 n ARG 65 N 4.19 1.56 -3.23 4.30 0.00 -1.26 0.04 116.66 122.26 1jh3 n ARG 65 Ca -0.20 0.44 -0.20 0.00 -0.00 0.00 0.00 57.85 57.89 1jh3 n ARG 65 Cb 0.51 -2.84 -0.07 0.00 0.00 0.00 0.00 32.46 30.06 1jh3 n ARG 65 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.63 177.12 1jh3 s LEU 66 N 7.61 0.49 -0.67 6.15 1.43 -0.68 -4.89 118.68 128.12 1jh3 s LEU 66 Ca 1.05 -2.52 -0.02 0.00 -1.03 0.00 0.00 54.13 51.60 1jh3 s LEU 66 Cb -0.60 0.27 0.30 0.00 0.03 0.00 0.00 46.19 46.19 1jh3 s LEU 66 CO 0.43 -0.16 2.19 0.00 0.23 0.00 0.00 176.35 179.04 1jh3 n GLN 67 N 3.08 2.57 -3.78 1.70 0.00 -1.26 -4.71 117.38 114.98 1jh3 n GLN 67 Ca 0.24 -3.03 -0.13 0.00 0.00 0.00 0.00 57.00 54.08 1jh3 n GLN 67 Cb 0.49 -2.19 -0.09 0.00 0.00 0.00 0.00 30.24 28.46 1jh3 n GLN 67 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.06 177.40 1jh3 s ASP 68 N -0.84 -0.14 0.15 2.61 2.15 -1.24 -4.26 116.67 115.09 1jh3 s ASP 68 Ca 0.55 0.02 -0.14 0.00 0.43 0.00 0.00 52.55 53.41 1jh3 s ASP 68 Cb 0.43 0.29 0.04 0.00 -0.30 0.00 0.00 42.92 43.37 1jh3 s ASP 68 CO -0.24 -0.43 1.70 1.62 -0.17 0.00 0.00 175.17 177.65 1jh3 h VAL 69 N 3.94 1.21 0.00 1.11 3.04 -1.92 -0.53 116.25 123.10 1jh3 h VAL 69 Ca -0.30 -0.67 0.00 0.00 -1.01 0.00 0.00 66.70 64.72 1jh3 h VAL 69 Cb 1.18 0.71 0.00 0.00 -2.01 0.00 0.00 31.29 31.17 1jh3 h VAL 69 CO 0.40 0.25 0.00 0.61 -1.01 0.00 0.00 177.57 177.82 1jh3 n GLY 70 N -0.79 -1.30 0.07 3.17 0.00 -1.26 -2.92 105.19 102.16 1jh3 n GLY 70 Ca 0.02 -0.09 -0.06 0.00 0.00 0.00 0.00 46.02 45.90 1jh3 n GLY 70 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jh3 h ALA 71 N 2.85 -0.03 -3.76 4.61 0.00 -1.68 -3.48 119.26 117.78 1jh3 h ALA 71 Ca 0.00 -0.18 -0.28 0.00 0.00 0.00 0.00 54.91 54.45 1jh3 h ALA 71 Cb 0.39 0.01 -0.29 0.00 0.00 0.00 0.00 17.79 17.90 1jh3 h ALA 71 CO 0.00 -0.03 -0.74 0.42 0.00 0.00 0.00 179.25 178.90 1jh3 s ILE 72 N -1.95 0.16 0.00 0.00 1.09 -0.30 -4.75 121.20 115.45 1jh3 s ILE 72 Ca -0.07 -0.06 0.00 0.00 -1.10 0.00 0.00 60.65 59.42 1jh3 s ILE 72 Cb -0.01 -0.16 0.00 0.00 -1.06 0.00 0.00 42.46 41.23 1jh3 s ILE 72 CO 0.27 0.06 0.00 0.18 -0.10 0.00 0.00 174.94 175.35 1jh3 n LEU 73 N 3.20 0.00 0.00 2.97 4.77 -1.25 -3.15 117.00 123.54 1jh3 n LEU 73 Ca -0.15 0.00 -0.09 0.00 -0.03 0.00 0.00 56.01 55.74 1jh3 n LEU 73 Cb 0.58 0.00 0.02 0.00 -2.33 0.00 0.00 43.42 41.69 1jh3 n LEU 73 CO 0.25 0.00 0.13 0.35 -1.33 0.00 0.00 177.39 176.79 1jh3 n THR 74 N -0.25 0.00 -0.08 -5.08 -2.24 -1.24 -3.97 114.28 101.42 1jh3 n THR 74 Ca 0.00 -0.89 -0.09 0.00 -2.27 0.00 0.00 64.05 60.80 1jh3 n THR 74 Cb 0.00 -0.66 -0.02 0.00 -2.10 0.00 0.00 70.33 67.55 1jh3 n THR 74 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1jh3 h ALA 75 N 0.43 0.36 0.00 6.98 0.00 -1.91 -1.69 119.26 123.42 1jh3 h ALA 75 Ca -0.13 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.74 1jh3 h ALA 75 Cb 0.56 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.24 1jh3 h ALA 75 CO 0.19 -0.15 0.00 1.49 0.00 0.00 0.00 179.25 180.78 1jh3 h GLU 76 N 0.36 0.00 0.00 0.00 4.22 -1.83 0.01 114.58 117.33 1jh3 h GLU 76 Ca 0.10 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.54 1jh3 h GLU 76 Cb -0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 1jh3 h GLU 76 CO -0.02 0.00 0.00 1.58 -2.18 0.00 0.00 179.01 178.39 1jh3 n HIS 77 N -2.65 0.00 0.00 0.92 -0.00 -0.66 -4.37 115.22 108.46 1jh3 n HIS 77 Ca 0.01 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.19 1jh3 n HIS 77 Cb 0.24 -0.48 0.00 0.00 -0.12 0.00 0.00 29.99 29.63 1jh3 n HIS 77 CO 0.00 0.00 0.00 -2.13 0.46 0.00 0.00 176.34 174.67 1jh3 n ARG 78 N -1.48 0.00 -0.62 1.57 0.00 -0.22 -4.71 116.66 111.20 1jh3 n ARG 78 Ca 0.07 0.00 -0.00 0.00 -0.00 0.00 0.00 57.85 57.92 1jh3 n ARG 78 Cb 0.31 -0.11 0.00 0.00 0.00 0.00 0.00 32.46 32.65 1jh3 n ARG 78 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.63 179.10 1jh3 n LEU 79 N -1.86 0.00 0.15 6.15 -0.00 -0.18 -4.94 117.00 116.32 1jh3 n LEU 79 Ca 0.00 -0.04 0.18 0.00 -0.00 0.00 0.00 56.01 56.15 1jh3 n LEU 79 Cb 0.00 -0.01 0.77 0.00 -0.00 0.00 0.00 43.42 44.18 1jh3 n LEU 79 CO 0.00 -0.51 1.16 1.05 -0.00 0.00 0.00 177.39 179.09 1jh3 h GLU 80 N 0.00 0.00 0.00 1.47 4.11 -1.84 -3.35 114.58 114.97 1jh3 h GLU 80 Ca -0.01 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.42 1jh3 h GLU 80 Cb 0.02 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.27 1jh3 h GLU 80 CO 0.01 0.00 0.00 0.41 0.07 0.00 0.00 179.01 179.50 1jh3 n GLY 81 N -1.48 0.35 1.13 1.06 0.00 -1.26 -4.80 105.19 100.19 1jh3 n GLY 81 Ca 0.04 -0.47 0.00 0.00 0.00 0.00 0.00 46.02 45.59 1jh3 n GLY 81 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jh3 n ARG 82 N 0.00 0.00 -2.93 1.61 1.74 -1.26 -4.82 116.66 110.99 1jh3 n ARG 82 Ca 0.00 0.00 -0.07 0.00 -0.77 0.00 0.00 57.85 57.01 1jh3 n ARG 82 Cb 0.00 -0.19 0.01 0.00 -1.02 0.00 0.00 32.46 31.27 1jh3 n ARG 82 CO 0.00 0.00 0.00 1.19 -1.52 0.00 0.00 177.63 177.30 1jh3 n PHE 83 N -2.06 -1.78 -3.68 -1.55 3.72 -1.26 -4.78 117.46 106.06 1jh3 n PHE 83 Ca 0.00 -1.32 -0.10 0.00 -0.05 0.00 0.00 57.45 55.98 1jh3 n PHE 83 Cb 0.00 0.58 -0.11 0.00 -0.94 0.00 0.00 39.48 39.01 1jh3 n PHE 83 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 176.76 177.70 1jh3 s THR 84 N -2.45 -0.34 0.39 4.37 2.01 0.28 -4.48 115.64 115.43 1jh3 s THR 84 Ca 0.12 0.16 -0.23 0.00 0.31 0.00 0.00 61.69 62.05 1jh3 s THR 84 Cb -0.03 -0.58 -0.10 0.00 0.01 0.00 0.00 72.50 71.80 1jh3 s THR 84 CO 0.09 0.07 0.96 -0.69 -0.69 0.00 0.00 174.62 174.36 1jh3 s VAL 85 N 2.03 4.22 -0.40 3.82 1.01 -1.26 -0.96 120.40 128.86 1jh3 s VAL 85 Ca -0.05 1.57 0.01 0.00 0.00 0.00 0.00 61.98 63.52 1jh3 s VAL 85 Cb -0.11 -3.75 0.12 0.00 0.00 0.00 0.00 36.38 32.65 1jh3 s VAL 85 CO -0.12 -0.12 0.19 -0.63 0.00 0.00 0.00 175.10 174.43 1jh3 s ILE 86 N -1.92 1.32 -1.09 2.22 -1.09 0.44 -1.01 121.20 120.08 1jh3 s ILE 86 Ca 0.58 -2.25 -0.16 0.00 -2.23 0.00 0.00 60.65 56.59 1jh3 s ILE 86 Cb -0.14 -1.94 0.16 0.00 -1.58 0.00 0.00 42.46 38.95 1jh3 s ILE 86 CO 0.19 -0.82 1.30 -0.60 -1.23 0.00 0.00 174.94 173.77 1jh3 s ARG 87 N 0.70 3.88 -0.77 2.79 3.52 -0.34 -0.95 118.95 127.78 1jh3 s ARG 87 Ca 0.15 -2.25 -0.26 0.00 -0.13 0.00 0.00 55.73 53.24 1jh3 s ARG 87 Cb -0.22 -4.99 0.03 0.00 -1.56 0.00 0.00 34.95 28.20 1jh3 s ARG 87 CO -0.06 -1.76 1.38 0.50 -0.81 0.00 0.00 175.30 174.54 1jh3 s ARG 88 N 2.00 3.18 0.42 5.12 6.06 -0.44 -0.87 118.95 134.42 1jh3 s ARG 88 Ca 0.38 -0.28 -0.24 0.00 -2.50 0.00 0.00 55.73 53.09 1jh3 s ARG 88 Cb -0.04 -4.39 -0.11 0.00 0.06 0.00 0.00 34.95 30.48 1jh3 s ARG 88 CO -0.04 -2.24 1.01 0.41 -2.50 0.00 0.00 175.30 171.94 1jh3 n GLY 89 N 5.66 -0.20 3.56 8.12 0.00 0.50 -0.98 105.19 121.85 1jh3 n GLY 89 Ca 0.10 0.14 0.00 0.00 0.00 0.00 0.00 46.02 46.26 1jh3 n GLY 89 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1jh3 n LYS 90 N 0.16 0.00 0.00 1.61 3.00 -1.26 -4.86 118.16 116.80 1jh3 n LYS 90 Ca 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.40 1jh3 n LYS 90 Cb 0.39 -3.57 0.00 0.00 0.00 0.00 0.00 35.03 31.85 1jh3 n LYS 90 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.40 178.57 1jh3 n LYS 91 N -2.00 0.00 -1.80 1.64 3.00 -0.15 -5.18 118.16 113.67 1jh3 n LYS 91 Ca 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 58.31 58.29 1jh3 n LYS 91 Cb 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 35.03 35.03 1jh3 n LYS 91 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.40 178.57 1jh3 n LYS 92 N 0.00 0.18 -3.74 1.64 3.00 -0.98 -5.00 118.16 113.25 1jh3 n LYS 92 Ca 0.00 -0.50 -0.34 0.00 -0.00 0.00 0.00 58.31 57.48 1jh3 n LYS 92 Cb 0.00 0.54 -0.09 0.00 0.00 0.00 0.00 35.03 35.48 1jh3 n LYS 92 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 177.40 178.11 1jh3 s TYR 93 N -6.08 3.67 0.80 5.64 2.02 -1.24 -1.32 117.35 120.83 1jh3 s TYR 93 Ca 0.04 -3.07 -0.12 0.00 -0.37 0.00 0.00 57.07 53.56 1jh3 s TYR 93 Cb -0.01 -3.06 0.08 0.00 -0.40 0.00 0.00 41.96 38.57 1jh3 s TYR 93 CO 0.03 -0.70 1.16 0.71 -1.57 0.00 0.00 175.55 175.18 1jh3 s TYR 94 N -1.07 2.96 -0.03 2.71 1.51 -0.13 -4.67 117.35 118.63 1jh3 s TYR 94 Ca 0.24 0.81 0.03 0.00 -1.01 0.00 0.00 57.07 57.14 1jh3 s TYR 94 Cb -0.10 -3.42 0.00 0.00 -0.11 0.00 0.00 41.96 38.33 1jh3 s TYR 94 CO -0.11 -1.75 -0.11 -1.17 -1.11 0.00 0.00 175.55 171.30 1jh3 s LEU 95 N -5.59 1.82 -0.02 -1.29 2.96 -1.25 -0.42 118.68 114.88 1jh3 s LEU 95 Ca 0.62 -0.23 0.02 0.00 -0.22 0.00 0.00 54.13 54.32 1jh3 s LEU 95 Cb -0.11 -0.65 0.01 0.00 0.50 0.00 0.00 46.19 45.93 1jh3 s LEU 95 CO 0.50 0.09 -0.06 -0.63 -1.32 0.00 0.00 176.35 174.93 1jh3 s ILE 96 N 0.15 0.54 0.22 6.68 1.01 -0.14 -0.59 121.20 129.07 1jh3 s ILE 96 Ca -0.03 -0.21 0.03 0.00 0.00 0.00 0.00 60.65 60.45 1jh3 s ILE 96 Cb -0.09 -0.51 -0.01 0.00 0.01 0.00 0.00 42.46 41.85 1jh3 s ILE 96 CO 0.01 0.19 0.12 -1.14 0.00 0.00 0.00 174.94 174.12 1jh3 n ARG 97 N 3.49 0.48 -4.41 2.79 0.63 0.27 -0.55 116.66 119.36 1jh3 n ARG 97 Ca -0.20 -1.97 -0.22 0.00 -0.92 0.00 0.00 57.85 54.54 1jh3 n ARG 97 Cb 0.54 1.34 -0.10 0.00 0.45 0.00 0.00 32.46 34.68 1jh3 n ARG 97 CO 0.00 0.00 0.00 1.52 -2.51 0.00 0.00 177.63 176.64 1jh3 s TYR 98 N -2.61 2.05 -0.27 -0.14 -0.85 -1.26 -1.57 117.35 112.70 1jh3 s TYR 98 Ca 0.18 -0.43 0.02 0.00 -0.52 0.00 0.00 57.07 56.32 1jh3 s TYR 98 Cb 0.01 -0.94 0.02 0.00 0.38 0.00 0.00 41.96 41.43 1jh3 s TYR 98 CO 0.12 0.53 0.57 0.00 -1.52 0.00 0.00 175.55 175.25