#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jh3 h LEU 2 N 0.00 -0.34 -7.68 0.00 5.85 -2.02 -3.37 115.31 107.75 1jh3 h LEU 2 Ca 0.00 0.02 -0.28 0.00 0.84 0.00 0.00 57.88 58.46 1jh3 h LEU 2 Cb 0.00 0.10 -0.31 0.00 0.37 0.00 0.00 40.66 40.82 1jh3 h LEU 2 CO 0.00 -0.23 -0.73 -0.36 -0.34 0.00 0.00 178.44 176.78 1jh3 s PHE 3 N -6.13 0.12 0.32 1.25 0.40 -1.26 -4.80 117.98 107.88 1jh3 s PHE 3 Ca -0.15 0.02 -0.08 0.00 -0.60 0.00 0.00 56.93 56.12 1jh3 s PHE 3 Cb 0.05 -0.18 0.01 0.00 0.51 0.00 0.00 43.02 43.42 1jh3 s PHE 3 CO 0.65 -0.05 0.53 -1.54 0.70 0.00 0.00 175.22 175.51 1jh3 s SER 4 N 0.45 0.41 0.25 1.36 1.04 -1.26 -4.97 113.70 110.98 1jh3 s SER 4 Ca -0.04 -1.24 0.11 0.00 0.48 0.00 0.00 55.95 55.26 1jh3 s SER 4 Cb -0.06 0.67 0.24 0.00 0.10 0.00 0.00 66.02 66.97 1jh3 s SER 4 CO -0.01 -1.32 1.54 1.23 0.98 0.00 0.00 173.24 175.66 1jh3 h GLY 5 N 2.14 0.00 -0.72 7.32 0.00 -2.03 -3.45 103.07 106.32 1jh3 h GLY 5 Ca -0.28 0.00 -0.46 0.00 0.00 0.00 0.00 47.33 46.59 1jh3 h GLY 5 CO 0.38 0.00 0.38 0.99 0.00 0.00 0.00 176.54 178.29 1jh3 s ASP 6 N -6.76 3.72 -0.84 0.19 1.01 -1.26 -4.93 116.67 107.81 1jh3 s ASP 6 Ca -0.00 0.64 -0.21 0.00 0.71 0.00 0.00 52.55 53.69 1jh3 s ASP 6 Cb 0.12 -1.00 -0.19 0.00 1.01 0.00 0.00 42.92 42.86 1jh3 s ASP 6 CO 0.77 -2.38 2.23 2.30 0.21 0.00 0.00 175.17 178.30 1jh3 n ILE 7 N -3.61 0.00 0.10 0.77 -5.35 -1.26 -4.76 119.36 105.25 1jh3 n ILE 7 Ca 0.10 -0.43 -0.03 0.00 -0.27 0.00 0.00 62.75 62.12 1jh3 n ILE 7 Cb 0.60 -1.45 0.03 0.00 -1.74 0.00 0.00 39.64 37.08 1jh3 n ILE 7 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1jh3 h ALA 8 N 11.96 0.64 0.00 -1.28 0.00 -1.87 -3.21 119.26 125.50 1jh3 h ALA 8 Ca 0.01 -0.71 0.00 0.00 0.00 0.00 0.00 54.91 54.21 1jh3 h ALA 8 Cb 1.03 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.69 1jh3 h ALA 8 CO 1.14 0.97 0.00 -0.91 0.00 0.00 0.00 179.25 180.45 1jh3 h ASN 9 N 0.00 0.00 -2.50 0.00 2.35 -1.86 -1.15 115.58 112.41 1jh3 h ASN 9 Ca -0.01 0.00 -0.79 0.00 -0.55 0.00 0.00 56.30 54.95 1jh3 h ASN 9 Cb 1.44 0.00 -0.24 0.00 0.05 0.00 0.00 38.32 39.58 1jh3 h ASN 9 CO 0.10 0.00 1.14 0.18 -1.65 0.00 0.00 177.43 177.20 1jh3 n LEU 10 N -2.94 6.30 -4.89 1.61 7.99 -1.21 -4.88 117.00 118.98 1jh3 n LEU 10 Ca 0.04 -4.98 -0.30 0.00 -0.01 0.00 0.00 56.01 50.76 1jh3 n LEU 10 Cb 0.48 -1.38 0.17 0.00 -0.11 0.00 0.00 43.42 42.58 1jh3 n LEU 10 CO 0.32 1.49 0.83 0.42 -1.51 0.00 0.00 177.39 178.94 1jh3 s THR 11 N -1.39 1.96 0.10 -5.08 -4.23 -1.26 -4.74 115.64 101.01 1jh3 s THR 11 Ca 0.34 0.00 -0.14 0.00 -1.18 0.00 0.00 61.69 60.72 1jh3 s THR 11 Cb 0.04 -2.94 -0.11 0.00 1.34 0.00 0.00 72.50 70.83 1jh3 s THR 11 CO 0.05 0.00 1.36 0.00 -0.54 0.00 0.00 174.62 175.49 1jh3 h ALA 12 N -1.62 0.38 0.00 3.99 0.00 -1.96 0.36 119.26 120.41 1jh3 h ALA 12 Ca -0.45 -0.50 -0.03 0.00 0.00 0.00 0.00 54.91 53.93 1jh3 h ALA 12 Cb 1.26 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.99 1jh3 h ALA 12 CO 0.44 0.57 -0.21 0.00 0.00 0.00 0.00 179.25 180.04 1jh3 h ALA 13 N 0.63 0.88 -0.41 0.00 0.00 -1.98 -1.46 119.26 116.92 1jh3 h ALA 13 Ca 0.00 -0.15 -0.14 0.00 0.00 0.00 0.00 54.91 54.63 1jh3 h ALA 13 Cb 1.11 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.88 1jh3 h ALA 13 CO 0.11 0.20 -0.27 0.93 0.00 0.00 0.00 179.25 180.22 1jh3 h GLU 14 N 0.00 0.91 0.37 0.00 3.07 -1.76 0.58 114.58 117.75 1jh3 h GLU 14 Ca -0.00 -0.43 -0.02 0.00 -0.50 0.00 0.00 59.36 58.41 1jh3 h GLU 14 Cb 1.12 -0.01 0.00 0.00 -0.84 0.00 0.00 28.75 29.03 1jh3 h GLU 14 CO 0.02 1.08 -0.18 0.82 -1.40 0.00 0.00 179.01 179.35 1jh3 h ILE 15 N 0.73 0.46 -0.02 3.13 2.04 -0.34 0.26 117.51 123.77 1jh3 h ILE 15 Ca 0.08 -0.65 0.03 0.00 1.00 0.00 0.00 64.86 65.33 1jh3 h ILE 15 Cb 0.85 0.71 -0.05 0.00 -0.74 0.00 0.00 36.82 37.59 1jh3 h ILE 15 CO 0.07 0.09 -0.31 -0.33 0.00 0.00 0.00 178.15 177.68 1jh3 h GLU 16 N -0.95 -0.44 0.00 2.37 4.39 -1.21 0.12 114.58 118.87 1jh3 h GLU 16 Ca -0.05 0.03 0.00 0.00 0.34 0.00 0.00 59.36 59.68 1jh3 h GLU 16 Cb 0.54 0.10 0.00 0.00 -0.10 0.00 0.00 28.75 29.28 1jh3 h GLU 16 CO 0.08 -0.29 -0.22 0.94 -1.16 0.00 0.00 179.01 178.37 1jh3 n GLN 17 N -5.41 0.18 0.14 2.33 -0.06 0.19 -0.62 117.38 114.13 1jh3 n GLN 17 Ca -0.05 0.11 0.01 0.00 -2.00 0.00 0.00 57.00 55.07 1jh3 n GLN 17 Cb 0.32 -1.67 0.15 0.00 -4.06 0.00 0.00 30.24 24.98 1jh3 n GLN 17 CO 0.00 0.00 0.00 0.78 -0.20 0.00 0.00 177.06 177.64 1jh3 h GLY 18 N 4.68 0.00 0.00 1.69 0.00 0.34 -3.37 103.07 106.40 1jh3 h GLY 18 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1jh3 h GLY 18 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 176.54 177.23 1jh3 n PHE 19 N -3.55 0.00 0.00 5.60 3.72 0.34 -4.83 117.46 118.75 1jh3 n PHE 19 Ca -0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 57.45 57.26 1jh3 n PHE 19 Cb 0.66 -0.01 0.00 0.00 -0.94 0.00 0.00 39.48 39.18 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 -0.14 0.00 0.00 -1.08 5.02 0.21 -1.43 118.16 120.73 1jh3 n LYS 20 Ca 0.00 0.00 0.13 0.00 -2.02 0.00 0.00 58.31 56.42 1jh3 n LYS 20 Cb 0.20 -1.48 0.65 0.00 -0.02 0.00 0.00 35.03 34.37 1jh3 n LYS 20 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1jh3 n ASP 21 N -0.98 0.00 -4.30 4.39 2.03 -1.26 -4.70 116.55 111.73 1jh3 n ASP 21 Ca 0.00 0.01 -0.16 0.00 0.52 0.00 0.00 54.79 55.15 1jh3 n ASP 21 Cb 0.00 -0.32 -0.10 0.00 -0.72 0.00 0.00 41.12 39.98 1jh3 n ASP 21 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 1jh3 s VAL 22 N -2.64 1.43 0.92 5.18 1.01 -0.52 -5.07 120.40 120.71 1jh3 s VAL 22 Ca 0.23 -2.13 -0.14 0.00 0.00 0.00 0.00 61.98 59.94 1jh3 s VAL 22 Cb 0.18 -1.96 0.16 0.00 0.00 0.00 0.00 36.38 34.75 1jh3 s VAL 22 CO 0.41 -0.66 1.24 -2.16 0.00 0.00 0.00 175.10 173.93 1jh3 s PRO 23 N -3.70 1.06 0.48 2.72 0.04 -1.26 -4.86 135.00 129.47 1jh3 s PRO 23 Ca 0.20 -0.13 0.06 0.00 0.04 0.00 0.00 61.00 61.17 1jh3 s PRO 23 Cb 0.01 -1.87 -0.00 0.00 0.04 0.00 0.00 34.50 32.68 1jh3 s PRO 23 CO 0.04 -2.18 0.33 -1.54 0.04 0.00 0.00 177.00 173.69 1jh3 s SER 24 N -4.63 4.67 0.05 6.66 1.04 -1.26 -2.24 113.70 117.99 1jh3 s SER 24 Ca 0.68 -1.09 -0.01 0.00 0.48 0.00 0.00 55.95 56.02 1jh3 s SER 24 Cb -0.08 -0.06 -0.04 0.00 0.10 0.00 0.00 66.02 65.95 1jh3 s SER 24 CO 0.52 -0.84 -0.02 0.12 0.98 0.00 0.00 173.24 173.99 1jh3 s PHE 25 N -2.65 0.47 -0.06 5.02 5.36 0.72 -4.86 117.98 121.97 1jh3 s PHE 25 Ca 0.39 -0.97 0.01 0.00 -0.96 0.00 0.00 56.93 55.40 1jh3 s PHE 25 Cb -0.01 -0.35 0.02 0.00 -0.34 0.00 0.00 43.02 42.34 1jh3 s PHE 25 CO 0.23 -0.35 -0.06 0.54 -1.46 0.00 0.00 175.22 174.11 1jh3 s VAL 26 N -3.52 0.71 0.20 3.12 0.11 -1.26 -1.08 120.40 118.68 1jh3 s VAL 26 Ca 0.03 -0.21 0.08 0.00 -2.93 0.00 0.00 61.98 58.95 1jh3 s VAL 26 Cb 0.05 -0.71 -0.04 0.00 -1.53 0.00 0.00 36.38 34.15 1jh3 s VAL 26 CO -0.09 0.27 0.02 -1.38 -3.33 0.00 0.00 175.10 170.60 1jh3 s HIS 27 N 0.98 2.85 -0.22 1.54 -3.43 -0.62 -4.93 115.29 111.47 1jh3 s HIS 27 Ca -0.10 -0.15 -0.06 0.00 -0.80 0.00 0.00 55.06 53.96 1jh3 s HIS 27 Cb -0.14 -1.35 -0.21 0.00 -1.43 0.00 0.00 32.58 29.44 1jh3 s HIS 27 CO 0.00 0.54 3.46 0.39 -2.00 0.00 0.00 174.74 177.13 1jh3 n GLU 28 N -0.36 2.24 -0.35 -0.38 4.71 -1.26 -0.36 120.64 124.87 1jh3 n GLU 28 Ca -0.09 -1.29 0.05 0.00 -0.01 0.00 0.00 57.16 55.82 1jh3 n GLU 28 Cb 0.56 -2.10 -0.01 0.00 -1.01 0.00 0.00 31.44 28.88 1jh3 n GLU 28 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1jh3 n GLY 29 N 2.42 -1.92 0.47 0.62 0.00 -1.26 -4.84 105.19 100.68 1jh3 n GLY 29 Ca 0.47 -1.33 0.01 0.00 0.00 0.00 0.00 46.02 45.17 1jh3 n GLY 29 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1jh3 n GLY 30 N -1.39 -3.12 3.71 -0.02 0.00 -1.26 -4.92 105.19 98.19 1jh3 n GLY 30 Ca 0.00 -1.20 -0.30 0.00 0.00 0.00 0.00 46.02 44.52 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 -3.99 3.59 -0.21 1.61 1.47 -1.26 -4.90 116.67 112.99 1jh3 s ASP 31 Ca 0.00 1.79 -0.10 0.00 1.18 0.00 0.00 52.55 55.42 1jh3 s ASP 31 Cb 0.00 -2.42 0.07 0.00 -0.34 0.00 0.00 42.92 40.24 1jh3 s ASP 31 CO 0.00 -2.61 0.49 -0.69 0.68 0.00 0.00 175.17 173.04 1jh3 s VAL 32 N -2.82 -0.18 0.46 2.11 1.01 -1.26 -4.93 120.40 114.78 1jh3 s VAL 32 Ca 0.64 0.08 -0.22 0.00 0.00 0.00 0.00 61.98 62.48 1jh3 s VAL 32 Cb -0.19 -0.74 -0.08 0.00 0.00 0.00 0.00 36.38 35.37 1jh3 s VAL 32 CO 0.57 0.03 1.09 -2.16 0.00 0.00 0.00 175.10 174.63 1jh3 s PRO 33 N 1.76 3.82 0.29 2.72 0.04 -1.26 -3.68 135.00 138.68 1jh3 s PRO 33 Ca -0.08 1.54 -0.02 0.00 0.04 0.00 0.00 61.00 62.49 1jh3 s PRO 33 Cb -0.08 -2.28 0.63 0.00 0.04 0.00 0.00 34.50 32.81 1jh3 s PRO 33 CO -0.15 -0.45 1.51 -0.11 0.04 0.00 0.00 177.00 177.84 1jh3 n LEU 34 N -0.66 -0.20 0.00 -3.56 7.94 -1.21 -0.65 117.00 118.68 1jh3 n LEU 34 Ca 0.08 1.65 0.12 0.00 -1.11 0.00 0.00 56.01 56.75 1jh3 n LEU 34 Cb 0.50 -0.56 0.60 0.00 0.53 0.00 0.00 43.42 44.49 1jh3 n LEU 34 CO 0.43 -1.64 0.91 0.55 -1.11 0.00 0.00 177.39 176.54 1jh3 n VAL 35 N -5.49 0.23 -0.10 1.96 3.14 -1.26 -1.59 118.33 115.23 1jh3 n VAL 35 Ca 0.20 0.06 -0.12 0.00 -2.96 0.00 0.00 64.34 61.52 1jh3 n VAL 35 Cb 0.65 -0.63 -0.12 0.00 -1.06 0.00 0.00 33.84 32.68 1jh3 n VAL 35 CO 0.00 0.00 0.00 -0.62 -6.46 0.00 0.00 176.83 169.75 1jh3 n GLU 36 N -1.38 0.90 0.07 1.45 -0.58 0.18 -4.34 120.64 116.95 1jh3 n GLU 36 Ca 0.09 0.06 -0.06 0.00 -0.42 0.00 0.00 57.16 56.83 1jh3 n GLU 36 Cb 0.24 -1.43 -0.08 0.00 -0.57 0.00 0.00 31.44 29.60 1jh3 n GLU 36 CO 0.00 0.00 0.00 1.37 -0.48 0.00 0.00 177.13 178.02 1jh3 h LEU 37 N 0.00 0.01 0.00 -4.62 8.10 -0.74 -0.58 115.31 117.48 1jh3 h LEU 37 Ca -0.47 -0.01 -0.21 0.00 0.11 0.00 0.00 57.88 57.30 1jh3 h LEU 37 Cb 1.90 -0.00 -0.03 0.00 -0.44 0.00 0.00 40.66 42.08 1jh3 h LEU 37 CO -0.02 0.95 -1.23 0.17 -4.11 0.00 0.00 178.44 174.20 1jh3 h LEU 38 N 0.00 0.00 0.16 0.17 -0.00 -1.54 0.28 115.31 114.38 1jh3 h LEU 38 Ca -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 57.88 57.86 1jh3 h LEU 38 Cb 1.68 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 42.34 1jh3 h LEU 38 CO 0.12 0.85 -0.08 0.58 -0.00 0.00 0.00 178.44 179.91 1jh3 h VAL 39 N 0.00 0.97 -0.57 0.15 2.07 -1.64 0.26 116.25 117.49 1jh3 h VAL 39 Ca -0.13 -0.69 -0.10 0.00 0.82 0.00 0.00 66.70 66.60 1jh3 h VAL 39 Cb 1.76 1.39 -0.02 0.00 -1.52 0.00 0.00 31.29 32.89 1jh3 h VAL 39 CO 0.09 0.16 -0.05 -1.28 0.02 0.00 0.00 177.57 176.51 1jh3 h SER 40 N -0.55 1.03 1.55 0.57 0.87 -1.10 -2.56 113.55 113.36 1jh3 h SER 40 Ca -0.02 -0.31 0.00 0.00 -1.23 0.00 0.00 61.79 60.23 1jh3 h SER 40 Cb 0.42 -0.28 0.00 0.00 -0.44 0.00 0.00 62.40 62.11 1jh3 h SER 40 CO 0.04 1.10 0.00 0.00 -0.53 0.00 0.00 176.83 177.44 1jh3 h ALA 41 N 0.99 1.00 0.00 6.23 0.00 -0.47 -3.47 119.26 123.55 1jh3 h ALA 41 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.07 1jh3 h ALA 41 Cb 0.61 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.40 1jh3 h ALA 41 CO 0.04 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.70 1jh3 n GLY 42 N 1.09 1.21 0.16 0.00 0.00 -0.25 -4.84 105.19 102.55 1jh3 n GLY 42 Ca 0.05 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.84 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 1.32 -0.98 -0.61 5.03 -0.80 -3.44 117.51 118.03 1jh3 h ILE 43 Ca 0.00 -2.50 0.07 0.00 -0.12 0.00 0.00 64.86 62.30 1jh3 h ILE 43 Cb 0.00 2.85 -0.21 0.00 -3.03 0.00 0.00 36.82 36.43 1jh3 h ILE 43 CO 0.00 0.75 -0.31 -0.55 -0.68 0.00 0.00 178.15 177.36 1jh3 s SER 44 N -7.37 -1.47 0.36 1.72 0.15 -1.04 -5.01 113.70 101.05 1jh3 s SER 44 Ca -0.10 0.58 0.23 0.00 0.70 0.00 0.00 55.95 57.36 1jh3 s SER 44 Cb 0.04 2.10 0.22 0.00 -1.71 0.00 0.00 66.02 66.67 1jh3 s SER 44 CO 0.92 -0.27 1.42 1.55 1.20 0.00 0.00 173.24 178.05 1jh3 h PRO 45 N 7.99 0.00 -5.85 5.44 0.13 -1.83 -3.32 132.00 134.56 1jh3 h PRO 45 Ca -0.14 0.00 -0.60 0.00 -0.87 0.00 0.00 66.00 64.39 1jh3 h PRO 45 Cb 1.17 0.00 -0.12 0.00 0.13 0.00 0.00 31.00 32.18 1jh3 h PRO 45 CO 0.21 0.02 0.65 0.45 -0.23 0.00 0.00 178.00 179.09 1jh3 s SER 46 N -5.94 6.28 0.63 1.44 0.15 -1.26 -4.91 113.70 110.08 1jh3 s SER 46 Ca 0.04 -0.52 0.34 0.00 0.70 0.00 0.00 55.95 56.51 1jh3 s SER 46 Cb 0.07 -2.45 1.87 0.00 -1.71 0.00 0.00 66.02 63.79 1jh3 s SER 46 CO 0.71 -1.38 2.12 0.11 1.20 0.00 0.00 173.24 176.00 1jh3 h LYS 47 N 9.49 0.00 -0.07 5.44 1.57 -1.97 0.34 116.57 131.37 1jh3 h LYS 47 Ca -0.27 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 58.47 1jh3 h LYS 47 Cb 1.07 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 33.38 1jh3 h LYS 47 CO 1.15 0.00 -0.09 -0.09 -0.57 0.00 0.00 179.45 179.84 1jh3 h ARG 48 N 0.00 0.19 -0.06 3.15 1.12 -1.97 -0.10 114.38 116.71 1jh3 h ARG 48 Ca 0.04 -0.11 0.03 0.00 -1.11 0.00 0.00 59.98 58.82 1jh3 h ARG 48 Cb 0.41 0.01 -0.03 0.00 -0.01 0.00 0.00 29.97 30.35 1jh3 h ARG 48 CO -0.00 0.66 -0.10 0.37 -3.11 0.00 0.00 179.97 177.79 1jh3 h GLN 49 N -0.26 -0.14 -0.29 0.20 5.75 -0.93 -1.43 115.11 118.00 1jh3 h GLN 49 Ca 0.01 0.01 0.06 0.00 -0.15 0.00 0.00 58.65 58.58 1jh3 h GLN 49 Cb 0.63 0.03 -0.06 0.00 1.07 0.00 0.00 27.48 29.15 1jh3 h GLN 49 CO 0.02 -0.09 -0.13 0.00 -2.65 0.00 0.00 178.83 175.99 1jh3 h ALA 50 N 0.89 0.11 -0.20 3.38 0.00 -0.54 0.38 119.26 123.27 1jh3 h ALA 50 Ca 0.06 0.11 -0.05 0.00 0.00 0.00 0.00 54.91 55.03 1jh3 h ALA 50 Cb 0.22 0.31 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1jh3 h ALA 50 CO -0.14 -0.52 -0.08 -0.09 0.00 0.00 0.00 179.25 178.41 1jh3 h ARG 51 N -0.08 0.32 0.00 0.00 2.43 -0.57 0.97 114.38 117.45 1jh3 h ARG 51 Ca 0.15 -0.07 -0.22 0.00 -0.81 0.00 0.00 59.98 59.03 1jh3 h ARG 51 Cb 0.30 -0.05 -0.03 0.00 -0.42 0.00 0.00 29.97 29.78 1jh3 h ARG 51 CO -0.34 0.42 -1.17 1.49 -1.51 0.00 0.00 179.97 178.85 1jh3 h GLU 52 N 0.30 0.00 0.00 0.20 4.81 -0.18 0.14 114.58 119.86 1jh3 h GLU 52 Ca 0.06 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.29 1jh3 h GLU 52 Cb 0.35 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.73 1jh3 h GLU 52 CO 0.02 0.75 0.00 -0.44 -0.73 0.00 0.00 179.01 178.61 1jh3 h ASP 53 N 0.00 0.00 0.00 1.04 3.32 0.16 0.90 116.42 121.84 1jh3 h ASP 53 Ca -0.10 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.95 1jh3 h ASP 53 Cb 1.78 0.00 0.00 0.00 0.22 0.00 0.00 39.33 41.33 1jh3 h ASP 53 CO 0.10 0.00 -0.34 0.40 -1.72 0.00 0.00 179.24 177.68 1jh3 h ILE 54 N 0.00 0.00 0.00 0.35 2.04 -0.77 -3.40 117.51 115.73 1jh3 h ILE 54 Ca 0.00 -0.83 0.00 0.00 1.00 0.00 0.00 64.86 65.03 1jh3 h ILE 54 Cb 0.24 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.32 1jh3 h ILE 54 CO 0.00 0.00 0.00 1.56 0.00 0.00 0.00 178.15 179.71 1jh3 h GLN 55 N -0.83 0.00 -6.42 2.37 7.50 0.06 -3.40 115.11 114.40 1jh3 h GLN 55 Ca 0.00 0.00 -0.54 0.00 0.50 0.00 0.00 58.65 58.61 1jh3 h GLN 55 Cb 0.34 0.00 -0.03 0.00 0.05 0.00 0.00 27.48 27.84 1jh3 h GLN 55 CO 0.00 0.00 0.14 -0.80 -1.50 0.00 0.00 178.83 176.67 1jh3 s ASN 56 N -4.49 7.29 0.00 1.46 0.02 0.24 -4.87 114.94 114.59 1jh3 s ASN 56 Ca -0.00 1.53 0.00 0.00 -1.02 0.00 0.00 52.86 53.37 1jh3 s ASN 56 Cb 0.09 -2.47 0.00 0.00 0.02 0.00 0.00 41.25 38.89 1jh3 s ASN 56 CO 0.33 0.18 0.15 0.61 0.02 0.00 0.00 177.10 178.39 1jh3 n GLY 57 N 1.81 -0.00 0.11 0.66 0.00 -1.26 -2.28 105.19 104.22 1jh3 n GLY 57 Ca -0.06 -0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.09 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 -0.65 2.19 -2.96 4.61 0.00 -1.26 -4.33 120.51 118.12 1jh3 n ALA 58 Ca 0.00 -0.01 -0.44 0.00 0.00 0.00 0.00 53.44 52.99 1jh3 n ALA 58 Cb 0.00 -1.46 -0.03 0.00 0.00 0.00 0.00 19.45 17.97 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 -3.14 4.77 -0.87 0.00 -1.16 -0.97 -0.34 121.20 119.49 1jh3 s ILE 59 Ca 0.10 -1.54 -0.23 0.00 -0.51 0.00 0.00 60.65 58.46 1jh3 s ILE 59 Cb 0.12 -4.74 0.06 0.00 0.61 0.00 0.00 42.46 38.51 1jh3 s ILE 59 CO 0.57 -1.46 1.26 -0.31 -2.81 0.00 0.00 174.94 172.19 1jh3 s TYR 60 N 2.60 2.61 0.12 3.50 2.02 -0.04 -1.79 117.35 126.36 1jh3 s TYR 60 Ca 0.30 -0.70 -0.30 0.00 -0.37 0.00 0.00 57.07 56.00 1jh3 s TYR 60 Cb -0.07 -4.53 -0.06 0.00 -0.40 0.00 0.00 41.96 36.90 1jh3 s TYR 60 CO -0.08 -1.84 1.01 0.54 -1.57 0.00 0.00 175.55 173.62 1jh3 s VAL 61 N 4.56 4.32 -1.79 0.71 0.11 0.85 -0.27 120.40 128.88 1jh3 s VAL 61 Ca 0.37 1.91 0.00 0.00 -2.93 0.00 0.00 61.98 61.33 1jh3 s VAL 61 Cb -0.06 -4.22 0.00 0.00 -1.53 0.00 0.00 36.38 30.57 1jh3 s VAL 61 CO -0.00 0.29 0.00 0.59 -3.33 0.00 0.00 175.10 172.65 1jh3 n ASN 62 N 2.79 -4.83 -0.02 3.54 3.02 0.25 0.10 115.26 120.11 1jh3 n ASN 62 Ca 0.03 0.33 -0.00 0.00 -0.03 0.00 0.00 54.58 54.91 1jh3 n ASN 62 Cb 0.48 -4.25 -0.00 0.00 -0.61 0.00 0.00 39.78 35.40 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 -0.50 0.42 2.84 7.41 0.00 -1.23 -5.01 105.19 109.12 1jh3 n GLY 63 Ca -0.19 -0.87 -0.25 0.00 0.00 0.00 0.00 46.02 44.71 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 -1.64 1.09 -0.27 1.61 2.56 0.12 -5.00 118.70 117.17 1jh3 s GLU 64 Ca 0.00 -0.08 -0.28 0.00 0.00 0.00 0.00 54.97 54.61 1jh3 s GLU 64 Cb 0.00 -1.30 -0.05 0.00 2.00 0.00 0.00 34.13 34.78 1jh3 s GLU 64 CO 0.00 -0.29 2.18 0.50 -0.56 0.00 0.00 175.26 177.10 1jh3 s ARG 65 N 1.83 3.04 -0.26 4.30 3.00 -1.26 -0.11 118.95 129.49 1jh3 s ARG 65 Ca 0.05 1.87 -0.03 0.00 -1.00 0.00 0.00 55.73 56.62 1jh3 s ARG 65 Cb -0.12 -4.37 0.11 0.00 0.00 0.00 0.00 34.95 30.56 1jh3 s ARG 65 CO -0.07 -2.21 0.21 -0.51 0.00 0.00 0.00 175.30 172.72 1jh3 s LEU 66 N 8.56 0.07 -0.34 -0.88 1.43 -0.74 -4.91 118.68 121.86 1jh3 s LEU 66 Ca 0.97 -0.78 0.09 0.00 -1.03 0.00 0.00 54.13 53.39 1jh3 s LEU 66 Cb -0.30 0.16 0.70 0.00 0.03 0.00 0.00 46.19 46.79 1jh3 s LEU 66 CO 0.34 -0.39 1.79 0.00 0.23 0.00 0.00 176.35 178.32 1jh3 n GLN 67 N 5.29 3.21 -4.47 1.70 -0.00 -1.26 -4.63 117.38 117.22 1jh3 n GLN 67 Ca -0.04 -3.07 -0.21 0.00 -0.00 0.00 0.00 57.00 53.67 1jh3 n GLN 67 Cb 0.46 -2.16 -0.15 0.00 -0.00 0.00 0.00 30.24 28.39 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 -1.28 1.34 0.30 2.61 -1.08 -1.26 -4.12 116.67 113.19 1jh3 s ASP 68 Ca 0.54 -0.21 0.01 0.00 -0.52 0.00 0.00 52.55 52.38 1jh3 s ASP 68 Cb 0.44 -0.30 0.55 0.00 -1.46 0.00 0.00 42.92 42.16 1jh3 s ASP 68 CO 0.12 0.10 1.89 1.62 0.52 0.00 0.00 175.17 179.41 1jh3 h VAL 69 N 5.21 1.01 0.00 1.11 3.04 -1.94 0.69 116.25 125.37 1jh3 h VAL 69 Ca -0.33 -0.34 0.00 0.00 -1.01 0.00 0.00 66.70 65.02 1jh3 h VAL 69 Cb 1.17 -0.08 0.00 0.00 -2.01 0.00 0.00 31.29 30.37 1jh3 h VAL 69 CO 0.49 0.18 0.00 0.61 -1.01 0.00 0.00 177.57 177.84 1jh3 n GLY 70 N -1.39 -1.25 0.12 3.17 0.00 -1.26 -2.28 105.19 102.31 1jh3 n GLY 70 Ca 0.16 0.02 -0.17 0.00 0.00 0.00 0.00 46.02 46.03 1jh3 n GLY 70 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jh3 n ALA 71 N -1.67 1.12 -3.68 4.61 0.00 -0.27 -4.96 120.51 115.65 1jh3 n ALA 71 Ca 0.03 -0.70 -0.17 0.00 0.00 0.00 0.00 53.44 52.60 1jh3 n ALA 71 Cb 0.24 -0.67 -0.16 0.00 0.00 0.00 0.00 19.45 18.85 1jh3 n ALA 71 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 1jh3 s ILE 72 N -2.56 -0.17 0.00 0.00 1.01 0.08 -4.74 121.20 114.81 1jh3 s ILE 72 Ca -0.18 0.35 0.00 0.00 0.00 0.00 0.00 60.65 60.82 1jh3 s ILE 72 Cb 0.07 -0.22 0.00 0.00 0.01 0.00 0.00 42.46 42.32 1jh3 s ILE 72 CO 0.78 0.15 0.00 0.18 0.00 0.00 0.00 174.94 176.04 1jh3 n LEU 73 N 5.10 0.00 0.00 2.97 4.77 -1.25 -3.28 117.00 125.31 1jh3 n LEU 73 Ca -0.08 0.00 -0.05 0.00 -0.03 0.00 0.00 56.01 55.84 1jh3 n LEU 73 Cb 0.50 0.00 0.02 0.00 -2.33 0.00 0.00 43.42 41.61 1jh3 n LEU 73 CO 0.08 0.00 0.11 0.35 -1.33 0.00 0.00 177.39 176.59 1jh3 n THR 74 N 0.00 0.00 -0.02 -5.08 -2.24 -1.24 -4.52 114.28 101.17 1jh3 n THR 74 Ca 0.00 -0.54 -0.09 0.00 -2.27 0.00 0.00 64.05 61.15 1jh3 n THR 74 Cb 0.00 -0.88 -0.04 0.00 -2.10 0.00 0.00 70.33 67.31 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 0.36 0.11 0.00 6.98 0.00 -1.88 -1.62 119.26 123.20 1jh3 h ALA 75 Ca -0.08 0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.89 1jh3 h ALA 75 Cb 0.35 0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.24 1jh3 h ALA 75 CO 0.11 -0.47 0.00 -1.91 0.00 0.00 0.00 179.25 176.98 1jh3 n GLU 76 N -5.16 0.17 0.17 0.00 0.00 -1.26 -0.80 120.64 113.76 1jh3 n GLU 76 Ca -0.04 0.43 0.12 0.00 0.00 0.00 0.00 57.16 57.67 1jh3 n GLU 76 Cb 0.10 -1.83 0.19 0.00 0.00 0.00 0.00 31.44 29.89 1jh3 n GLU 76 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.13 178.38 1jh3 h HIS 77 N 0.00 0.00 0.00 4.31 2.76 -1.65 -3.42 115.15 117.15 1jh3 h HIS 77 Ca 0.00 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.17 1jh3 h HIS 77 Cb 0.31 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.27 1jh3 h HIS 77 CO 0.00 0.00 -0.37 -2.13 -1.30 0.00 0.00 177.93 174.13 1jh3 n ARG 78 N -2.83 0.19 -1.92 5.26 3.00 -0.33 -4.78 116.66 115.26 1jh3 n ARG 78 Ca 0.04 0.08 -0.17 0.00 -0.00 0.00 0.00 57.85 57.79 1jh3 n ARG 78 Cb 0.51 -0.82 0.10 0.00 0.00 0.00 0.00 32.46 32.24 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 -3.80 0.00 -0.33 6.15 -0.00 0.02 -4.91 117.00 114.13 1jh3 n LEU 79 Ca -0.05 -1.45 0.23 0.00 -0.00 0.00 0.00 56.01 54.74 1jh3 n LEU 79 Cb 0.19 -0.51 0.50 0.00 -0.00 0.00 0.00 43.42 43.60 1jh3 n LEU 79 CO 0.08 -0.91 1.21 1.05 -0.00 0.00 0.00 177.39 178.82 1jh3 h GLU 80 N 0.00 0.39 0.00 1.47 4.11 -1.84 -3.36 114.58 115.35 1jh3 h GLU 80 Ca -0.25 -0.02 0.00 0.00 0.07 0.00 0.00 59.36 59.16 1jh3 h GLU 80 Cb 0.88 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 30.04 1jh3 h GLU 80 CO 0.25 0.26 0.00 0.41 0.07 0.00 0.00 179.01 180.00 1jh3 n GLY 81 N -1.46 1.68 1.95 1.06 0.00 -1.25 -4.55 105.19 102.62 1jh3 n GLY 81 Ca 0.26 -0.27 0.00 0.00 0.00 0.00 0.00 46.02 46.01 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 -1.95 1.61 3.00 -1.26 -4.82 116.66 113.24 1jh3 n ARG 82 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 57.84 1jh3 n ARG 82 Cb 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 32.46 32.45 1jh3 n ARG 82 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.63 178.82 1jh3 n PHE 83 N -3.06 0.00 -3.66 -1.55 3.72 -1.26 -4.55 117.46 107.10 1jh3 n PHE 83 Ca 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 57.45 57.33 1jh3 n PHE 83 Cb 0.00 0.00 -0.09 0.00 -0.94 0.00 0.00 39.48 38.45 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 -1.71 -0.45 0.35 4.37 2.01 0.51 -4.34 115.64 116.37 1jh3 s THR 84 Ca 0.00 0.10 -0.25 0.00 0.31 0.00 0.00 61.69 61.85 1jh3 s THR 84 Cb 0.00 -0.76 -0.10 0.00 0.01 0.00 0.00 72.50 71.66 1jh3 s THR 84 CO 0.00 0.04 0.96 -0.69 -0.69 0.00 0.00 174.62 174.24 1jh3 s VAL 85 N 2.20 4.17 -0.43 3.82 1.01 -1.26 -1.40 120.40 128.51 1jh3 s VAL 85 Ca -0.06 1.69 0.02 0.00 0.00 0.00 0.00 61.98 63.63 1jh3 s VAL 85 Cb -0.10 -3.89 0.13 0.00 0.00 0.00 0.00 36.38 32.52 1jh3 s VAL 85 CO -0.15 0.04 0.22 -0.63 0.00 0.00 0.00 175.10 174.57 1jh3 s ILE 86 N -1.73 1.44 -1.15 2.22 -1.09 0.59 -0.59 121.20 120.90 1jh3 s ILE 86 Ca 0.53 -2.47 -0.14 0.00 -2.23 0.00 0.00 60.65 56.35 1jh3 s ILE 86 Cb -0.17 -2.02 0.18 0.00 -1.58 0.00 0.00 42.46 38.87 1jh3 s ILE 86 CO 0.22 -0.86 1.33 -0.60 -1.23 0.00 0.00 174.94 173.80 1jh3 s ARG 87 N 0.47 4.03 -0.65 2.79 3.52 0.62 -0.89 118.95 128.84 1jh3 s ARG 87 Ca 0.16 -2.56 -0.28 0.00 -0.13 0.00 0.00 55.73 52.93 1jh3 s ARG 87 Cb -0.24 -4.95 0.02 0.00 -1.56 0.00 0.00 34.95 28.22 1jh3 s ARG 87 CO -0.02 -1.68 1.31 0.50 -0.81 0.00 0.00 175.30 174.60 1jh3 s ARG 88 N 1.29 3.28 0.25 5.12 3.52 -0.27 -0.86 118.95 131.28 1jh3 s ARG 88 Ca 0.39 0.09 -0.09 0.00 -0.13 0.00 0.00 55.73 55.99 1jh3 s ARG 88 Cb -0.04 -4.13 0.39 0.00 -1.56 0.00 0.00 34.95 29.61 1jh3 s ARG 88 CO -0.03 -2.00 1.60 0.78 -0.81 0.00 0.00 175.30 174.84 1jh3 h GLY 89 N 12.90 0.68 1.03 8.12 0.00 -0.93 0.17 103.07 125.04 1jh3 h GLY 89 Ca -0.27 0.23 0.00 0.00 0.00 0.00 0.00 47.33 47.29 1jh3 h GLY 89 CO 1.23 -0.32 0.00 1.17 0.00 0.00 0.00 176.54 178.62 1jh3 n LYS 90 N -5.49 0.38 0.00 4.80 0.00 -1.26 -4.35 118.16 112.23 1jh3 n LYS 90 Ca 0.13 0.01 0.00 0.00 0.00 0.00 0.00 58.31 58.45 1jh3 n LYS 90 Cb 0.45 -1.50 0.00 0.00 0.00 0.00 0.00 35.03 33.98 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 -1.01 0.00 -0.52 1.64 3.00 0.52 -5.19 118.16 116.59 1jh3 n LYS 91 Ca 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.40 1jh3 n LYS 91 Cb 0.05 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.08 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 0.00 -3.01 1.64 3.00 -0.70 -4.94 118.16 114.14 1jh3 n LYS 92 Ca 0.00 0.00 -0.44 0.00 -0.00 0.00 0.00 58.31 57.87 1jh3 n LYS 92 Cb 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 35.03 35.02 1jh3 n LYS 92 CO 0.00 0.00 0.00 1.52 0.00 0.00 0.00 177.40 178.92 1jh3 s TYR 93 N -5.28 3.55 0.78 5.64 1.13 -1.24 -1.11 117.35 120.82 1jh3 s TYR 93 Ca 0.00 -2.06 -0.12 0.00 -1.41 0.00 0.00 57.07 53.48 1jh3 s TYR 93 Cb 0.00 -4.22 0.06 0.00 -1.10 0.00 0.00 41.96 36.70 1jh3 s TYR 93 CO 0.00 -1.34 1.13 0.71 -2.51 0.00 0.00 175.55 173.54 1jh3 s TYR 94 N 1.34 3.02 -0.00 -3.49 1.51 -0.07 -4.52 117.35 115.14 1jh3 s TYR 94 Ca 0.38 0.96 0.04 0.00 -1.01 0.00 0.00 57.07 57.44 1jh3 s TYR 94 Cb -0.04 -3.24 -0.01 0.00 -0.11 0.00 0.00 41.96 38.55 1jh3 s TYR 94 CO -0.03 -1.62 -0.13 -1.17 -1.11 0.00 0.00 175.55 171.49 1jh3 s LEU 95 N -5.59 2.04 -0.05 -1.29 2.96 -0.95 -0.30 118.68 115.50 1jh3 s LEU 95 Ca 0.60 -0.26 0.00 0.00 -0.22 0.00 0.00 54.13 54.26 1jh3 s LEU 95 Cb -0.12 -0.66 0.02 0.00 0.50 0.00 0.00 46.19 45.93 1jh3 s LEU 95 CO 0.52 0.15 -0.03 -0.63 -1.32 0.00 0.00 176.35 175.03 1jh3 s ILE 96 N -0.36 0.46 0.27 6.68 -1.09 -0.49 -0.20 121.20 126.46 1jh3 s ILE 96 Ca 0.05 -0.05 0.02 0.00 -2.23 0.00 0.00 60.65 58.44 1jh3 s ILE 96 Cb -0.05 -0.52 -0.04 0.00 -1.58 0.00 0.00 42.46 40.26 1jh3 s ILE 96 CO -0.00 0.22 0.14 0.00 -1.23 0.00 0.00 174.94 174.07 1jh3 s ARG 97 N 1.14 1.46 0.30 2.79 1.70 -0.24 -0.36 118.95 125.74 1jh3 s ARG 97 Ca -0.08 -1.81 0.04 0.00 -0.47 0.00 0.00 55.73 53.41 1jh3 s ARG 97 Cb -0.14 -0.04 -0.03 0.00 -0.57 0.00 0.00 34.95 34.18 1jh3 s ARG 97 CO -0.01 -0.40 0.45 1.52 -1.08 0.00 0.00 175.30 175.77 1jh3 s TYR 98 N -3.77 3.39 0.00 5.89 -0.85 -1.26 -1.59 117.35 119.17 1jh3 s TYR 98 Ca 0.37 0.06 0.00 0.00 -0.52 0.00 0.00 57.07 56.99 1jh3 s TYR 98 Cb 0.06 -1.78 0.00 0.00 0.38 0.00 0.00 41.96 40.62 1jh3 s TYR 98 CO 0.16 0.22 0.00 0.00 -1.52 0.00 0.00 175.55 174.41