#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jh3 n LEU 2 N 0.00 0.00 -3.51 0.00 7.94 -1.26 -4.92 117.00 115.25 1jh3 n LEU 2 Ca 0.00 0.00 -0.26 0.00 -1.11 0.00 0.00 56.01 54.64 1jh3 n LEU 2 Cb 0.00 0.00 -0.14 0.00 0.53 0.00 0.00 43.42 43.81 1jh3 n LEU 2 CO 0.00 0.00 -0.29 0.12 -1.11 0.00 0.00 177.39 176.11 1jh3 s PHE 3 N 0.22 0.12 0.18 1.96 2.19 -1.26 -4.76 117.98 116.63 1jh3 s PHE 3 Ca 0.00 -0.66 0.00 0.00 0.33 0.00 0.00 56.93 56.60 1jh3 s PHE 3 Cb 0.00 -0.77 0.00 0.00 -1.31 0.00 0.00 43.02 40.94 1jh3 s PHE 3 CO 0.00 -0.82 0.00 0.43 1.83 0.00 0.00 175.22 176.66 1jh3 n SER 4 N 5.27 -6.00 0.00 6.13 7.64 -1.26 -4.88 113.62 120.52 1jh3 n SER 4 Ca -0.05 0.86 0.00 0.00 1.01 0.00 0.00 58.87 60.69 1jh3 n SER 4 Cb 0.44 -2.50 0.00 0.00 -1.01 0.00 0.00 64.21 61.14 1jh3 n SER 4 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1jh3 n GLY 5 N -2.42 1.88 3.89 0.23 0.00 -1.26 -4.79 105.19 102.71 1jh3 n GLY 5 Ca 0.01 0.10 -0.29 0.00 0.00 0.00 0.00 46.02 45.84 1jh3 n GLY 5 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1jh3 s ASP 6 N -4.00 4.05 -0.79 1.61 1.01 -1.26 -4.95 116.67 112.34 1jh3 s ASP 6 Ca 0.00 0.70 -0.23 0.00 0.71 0.00 0.00 52.55 53.73 1jh3 s ASP 6 Cb 0.00 -1.10 -0.17 0.00 1.01 0.00 0.00 42.92 42.65 1jh3 s ASP 6 CO 0.00 -2.19 2.39 2.30 0.21 0.00 0.00 175.17 177.89 1jh3 n ILE 7 N -3.49 -0.02 0.29 0.77 -6.64 -1.26 -4.78 119.36 104.23 1jh3 n ILE 7 Ca 0.09 -0.52 0.11 0.00 -1.77 0.00 0.00 62.75 60.67 1jh3 n ILE 7 Cb 0.60 -1.63 0.02 0.00 -1.44 0.00 0.00 39.64 37.20 1jh3 n ILE 7 CO 0.00 0.00 0.00 0.00 -1.77 0.00 0.00 176.55 174.78 1jh3 n ALA 8 N 14.61 2.81 0.08 -1.28 0.00 -1.26 -0.59 120.51 134.88 1jh3 n ALA 8 Ca 0.51 -0.30 -0.22 0.00 0.00 0.00 0.00 53.44 53.44 1jh3 n ALA 8 Cb 0.36 -1.06 -0.13 0.00 0.00 0.00 0.00 19.45 18.61 1jh3 n ALA 8 CO 0.00 0.00 0.00 -2.95 0.00 0.00 0.00 177.50 174.55 1jh3 h ASN 9 N 0.00 0.79 -2.55 0.00 7.08 -1.90 -3.37 115.58 115.62 1jh3 h ASN 9 Ca 0.00 -0.84 -0.56 0.00 -3.08 0.00 0.00 56.30 51.82 1jh3 h ASN 9 Cb 0.89 -0.25 -0.09 0.00 -2.08 0.00 0.00 38.32 36.79 1jh3 h ASN 9 CO 0.00 1.55 0.95 -0.76 -2.08 0.00 0.00 177.43 177.09 1jh3 s LEU 10 N -7.91 3.43 0.35 6.14 2.01 -1.26 -4.95 118.68 116.50 1jh3 s LEU 10 Ca -0.10 -0.46 0.03 0.00 0.01 0.00 0.00 54.13 53.60 1jh3 s LEU 10 Cb 0.05 -2.63 -0.02 0.00 0.01 0.00 0.00 46.19 43.60 1jh3 s LEU 10 CO 0.91 -1.70 0.53 0.42 1.01 0.00 0.00 176.35 177.51 1jh3 s THR 11 N 5.29 4.59 0.02 5.49 -4.23 -1.26 -1.48 115.64 124.06 1jh3 s THR 11 Ca 0.34 -0.69 -0.20 0.00 -1.18 0.00 0.00 61.69 59.96 1jh3 s THR 11 Cb -0.10 -3.65 -0.20 0.00 1.34 0.00 0.00 72.50 69.89 1jh3 s THR 11 CO 0.16 -0.36 1.18 0.00 -0.54 0.00 0.00 174.62 175.06 1jh3 h ALA 12 N 0.76 0.14 -0.31 3.99 0.00 -1.98 -0.21 119.26 121.66 1jh3 h ALA 12 Ca -0.48 -0.49 -0.05 0.00 0.00 0.00 0.00 54.91 53.88 1jh3 h ALA 12 Cb 1.24 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 19.01 1jh3 h ALA 12 CO 0.58 0.29 -0.03 0.00 0.00 0.00 0.00 179.25 180.10 1jh3 h ALA 13 N 0.42 1.38 -0.21 0.00 0.00 -1.99 0.44 119.26 119.29 1jh3 h ALA 13 Ca -0.04 -0.21 -0.16 0.00 0.00 0.00 0.00 54.91 54.51 1jh3 h ALA 13 Cb 1.11 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.76 1jh3 h ALA 13 CO 0.09 0.43 -0.49 1.49 0.00 0.00 0.00 179.25 180.77 1jh3 h GLU 14 N 0.46 0.71 0.13 0.00 4.22 -1.89 -1.72 114.58 116.48 1jh3 h GLU 14 Ca 0.10 -0.48 -0.01 0.00 0.08 0.00 0.00 59.36 59.05 1jh3 h GLU 14 Cb 0.35 0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.67 1jh3 h GLU 14 CO 0.01 1.10 -0.06 0.82 -2.18 0.00 0.00 179.01 178.70 1jh3 h ILE 15 N 0.42 1.04 -0.54 2.32 2.04 -0.80 0.32 117.51 122.31 1jh3 h ILE 15 Ca -0.00 -0.77 0.03 0.00 1.00 0.00 0.00 64.86 65.12 1jh3 h ILE 15 Cb 1.10 1.52 -0.04 0.00 -0.74 0.00 0.00 36.82 38.66 1jh3 h ILE 15 CO 0.11 0.18 0.31 -0.33 0.00 0.00 0.00 178.15 178.42 1jh3 h GLU 16 N -0.54 0.59 -0.09 2.37 5.08 -0.93 0.86 114.58 121.92 1jh3 h GLU 16 Ca -0.02 -0.04 -0.18 0.00 -1.00 0.00 0.00 59.36 58.12 1jh3 h GLU 16 Cb 0.43 -0.13 -0.00 0.00 0.50 0.00 0.00 28.75 29.54 1jh3 h GLU 16 CO 0.03 0.39 -0.71 0.37 -1.00 0.00 0.00 179.01 178.08 1jh3 h GLN 17 N 0.60 0.43 -0.73 2.33 5.75 -1.33 -2.95 115.11 119.22 1jh3 h GLN 17 Ca 0.23 -0.35 -0.05 0.00 -0.15 0.00 0.00 58.65 58.33 1jh3 h GLN 17 Cb 0.07 0.07 -0.03 0.00 1.07 0.00 0.00 27.48 28.66 1jh3 h GLN 17 CO -0.12 0.98 0.26 0.78 -2.65 0.00 0.00 178.83 178.08 1jh3 h GLY 18 N 1.23 1.19 -2.22 2.39 0.00 0.42 -2.92 103.07 103.15 1jh3 h GLY 18 Ca -0.03 -0.66 0.00 0.00 0.00 0.00 0.00 47.33 46.64 1jh3 h GLY 18 CO 0.12 0.62 0.00 0.69 0.00 0.00 0.00 176.54 177.98 1jh3 n PHE 19 N -4.27 0.56 0.40 5.60 3.01 0.23 -4.46 117.46 118.53 1jh3 n PHE 19 Ca 0.06 -0.31 0.04 0.00 1.01 0.00 0.00 57.45 58.25 1jh3 n PHE 19 Cb 0.20 -0.00 0.20 0.00 -0.01 0.00 0.00 39.48 39.87 1jh3 n PHE 19 CO 0.00 0.00 0.00 1.17 1.01 0.00 0.00 176.76 178.94 1jh3 n LYS 20 N 1.40 0.17 0.12 -1.08 4.81 -1.10 -1.45 118.16 121.02 1jh3 n LYS 20 Ca 0.19 0.11 0.13 0.00 -0.87 0.00 0.00 58.31 57.87 1jh3 n LYS 20 Cb 0.58 -1.50 0.39 0.00 0.02 0.00 0.00 35.03 34.51 1jh3 n LYS 20 CO 0.00 0.00 0.00 0.38 1.17 0.00 0.00 177.40 178.95 1jh3 h ASP 21 N 0.00 0.00 -4.18 3.14 2.03 -1.82 -3.46 116.42 112.13 1jh3 h ASP 21 Ca 0.00 0.00 -0.37 0.00 -0.73 0.00 0.00 57.03 55.93 1jh3 h ASP 21 Cb 0.04 0.00 -0.14 0.00 -0.83 0.00 0.00 39.33 38.39 1jh3 h ASP 21 CO 0.00 0.00 -0.62 0.54 -1.03 0.00 0.00 179.24 178.13 1jh3 s VAL 22 N -3.14 0.75 0.64 4.15 0.11 -0.53 -5.13 120.40 117.25 1jh3 s VAL 22 Ca 0.10 -2.00 -0.10 0.00 -2.93 0.00 0.00 61.98 57.05 1jh3 s VAL 22 Cb 0.11 -2.58 -0.01 0.00 -1.53 0.00 0.00 36.38 32.37 1jh3 s VAL 22 CO 0.59 -0.08 1.01 -2.16 -3.33 0.00 0.00 175.10 171.13 1jh3 s PRO 23 N -3.97 3.19 0.30 1.54 0.04 -1.26 -4.97 135.00 129.87 1jh3 s PRO 23 Ca 0.35 0.45 0.09 0.00 0.04 0.00 0.00 61.00 61.93 1jh3 s PRO 23 Cb 0.08 -2.12 -0.04 0.00 0.04 0.00 0.00 34.50 32.46 1jh3 s PRO 23 CO 0.13 -0.74 0.09 -1.12 0.04 0.00 0.00 177.00 175.39 1jh3 s SER 24 N -4.26 4.70 0.22 6.66 0.01 -1.26 -4.30 113.70 115.46 1jh3 s SER 24 Ca 0.55 -0.68 0.10 0.00 1.31 0.00 0.00 55.95 57.24 1jh3 s SER 24 Cb -0.11 -0.83 -0.04 0.00 0.21 0.00 0.00 66.02 65.24 1jh3 s SER 24 CO 0.51 -0.15 -0.14 0.12 0.41 0.00 0.00 173.24 173.98 1jh3 s PHE 25 N -2.36 2.48 -0.05 2.43 5.36 0.10 -4.99 117.98 120.95 1jh3 s PHE 25 Ca 0.35 -0.28 0.01 0.00 -0.96 0.00 0.00 56.93 56.04 1jh3 s PHE 25 Cb -0.04 -1.17 0.02 0.00 -0.34 0.00 0.00 43.02 41.49 1jh3 s PHE 25 CO 0.22 0.57 -0.04 0.54 -1.46 0.00 0.00 175.22 175.05 1jh3 s VAL 26 N -1.96 0.53 -0.11 3.12 0.11 -1.25 -0.40 120.40 120.43 1jh3 s VAL 26 Ca 0.26 -0.08 -0.02 0.00 -2.93 0.00 0.00 61.98 59.20 1jh3 s VAL 26 Cb -0.07 -0.58 -0.03 0.00 -1.53 0.00 0.00 36.38 34.16 1jh3 s VAL 26 CO 0.14 0.24 -0.02 -1.38 -3.33 0.00 0.00 175.10 170.75 1jh3 s HIS 27 N 1.16 3.07 -1.59 1.54 -3.43 -0.60 -4.90 115.29 110.54 1jh3 s HIS 27 Ca -0.07 -0.03 -0.11 0.00 -0.80 0.00 0.00 55.06 54.05 1jh3 s HIS 27 Cb -0.14 -1.86 -0.07 0.00 -1.43 0.00 0.00 32.58 29.09 1jh3 s HIS 27 CO -0.01 0.24 2.82 0.39 -2.00 0.00 0.00 174.74 176.18 1jh3 n GLU 28 N 2.76 3.53 -3.95 -0.38 1.02 -1.26 -1.28 120.64 121.08 1jh3 n GLU 28 Ca -0.18 -2.27 -0.09 0.00 -0.02 0.00 0.00 57.16 54.60 1jh3 n GLU 28 Cb 0.53 -2.89 -0.04 0.00 -0.02 0.00 0.00 31.44 29.02 1jh3 n GLU 28 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 1jh3 s GLY 29 N 2.38 0.41 0.00 0.62 0.00 -1.26 -4.95 107.32 104.52 1jh3 s GLY 29 Ca 0.65 -0.75 0.00 0.00 0.00 0.00 0.00 44.72 44.62 1jh3 s GLY 29 CO -0.07 -0.48 0.00 0.61 0.00 0.00 0.00 173.10 173.17 1jh3 n GLY 30 N -0.42 1.84 3.68 0.20 0.00 -1.26 -4.67 105.19 104.56 1jh3 n GLY 30 Ca -0.03 -1.88 -0.44 0.00 0.00 0.00 0.00 46.02 43.67 1jh3 n GLY 30 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1jh3 n ASP 31 N 0.00 2.86 -3.62 1.61 5.68 -1.26 -4.89 116.55 116.93 1jh3 n ASP 31 Ca 0.00 1.15 -0.15 0.00 -0.50 0.00 0.00 54.79 55.29 1jh3 n ASP 31 Cb 0.00 -1.45 -0.07 0.00 -1.14 0.00 0.00 41.12 38.46 1jh3 n ASP 31 CO 0.00 0.00 0.00 -0.69 -1.33 0.00 0.00 177.20 175.18 1jh3 s VAL 32 N -0.22 0.00 0.50 2.12 1.01 -1.26 -4.93 120.40 117.62 1jh3 s VAL 32 Ca 0.66 -0.02 -0.21 0.00 0.00 0.00 0.00 61.98 62.40 1jh3 s VAL 32 Cb -0.62 -0.94 -0.07 0.00 0.00 0.00 0.00 36.38 34.76 1jh3 s VAL 32 CO 0.51 -0.01 1.16 -2.16 0.00 0.00 0.00 175.10 174.60 1jh3 s PRO 33 N -0.09 3.56 0.31 2.72 0.04 -1.26 -3.73 135.00 136.55 1jh3 s PRO 33 Ca -0.03 1.73 0.04 0.00 0.04 0.00 0.00 61.00 62.78 1jh3 s PRO 33 Cb -0.04 -2.24 0.81 0.00 0.04 0.00 0.00 34.50 33.08 1jh3 s PRO 33 CO 0.03 -0.70 1.52 1.47 0.04 0.00 0.00 177.00 179.36 1jh3 n LEU 34 N -0.84 -0.06 0.04 -3.56 -0.00 -1.25 -0.75 117.00 110.59 1jh3 n LEU 34 Ca 0.09 1.64 0.13 0.00 -0.00 0.00 0.00 56.01 57.88 1jh3 n LEU 34 Cb 0.49 -0.62 0.52 0.00 -0.00 0.00 0.00 43.42 43.81 1jh3 n LEU 34 CO 0.46 -1.68 0.92 0.55 -0.00 0.00 0.00 177.39 177.63 1jh3 n VAL 35 N -5.41 0.30 -0.04 1.47 3.14 -1.26 -1.64 118.33 114.87 1jh3 n VAL 35 Ca 0.24 -0.07 -0.22 0.00 -2.96 0.00 0.00 64.34 61.33 1jh3 n VAL 35 Cb 0.81 -0.58 -0.13 0.00 -1.06 0.00 0.00 33.84 32.87 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 -1.79 0.68 0.15 1.45 -0.58 0.08 -4.08 120.64 116.55 1jh3 n GLU 36 Ca 0.06 0.36 0.00 0.00 -0.42 0.00 0.00 57.16 57.17 1jh3 n GLU 36 Cb 0.36 -1.70 0.25 0.00 -0.57 0.00 0.00 31.44 29.77 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 -0.34 0.02 -0.23 -4.62 8.10 -0.79 0.49 115.31 117.93 1jh3 h LEU 37 Ca -0.42 -0.01 -0.21 0.00 0.11 0.00 0.00 57.88 57.34 1jh3 h LEU 37 Cb 1.76 -0.01 0.00 0.00 -0.44 0.00 0.00 40.66 41.98 1jh3 h LEU 37 CO -0.05 0.52 -0.85 0.17 -4.11 0.00 0.00 178.44 174.12 1jh3 h LEU 38 N 0.02 0.62 -0.16 0.17 -0.00 -1.54 0.19 115.31 114.62 1jh3 h LEU 38 Ca -0.00 -0.45 -0.14 0.00 -0.00 0.00 0.00 57.88 57.29 1jh3 h LEU 38 Cb 0.89 -0.19 0.00 0.00 -0.00 0.00 0.00 40.66 41.37 1jh3 h LEU 38 CO 0.07 1.23 -0.44 1.62 -0.00 0.00 0.00 178.44 180.92 1jh3 h VAL 39 N 0.31 1.34 -0.47 0.15 3.04 -1.51 0.20 116.25 119.32 1jh3 h VAL 39 Ca -0.06 -1.70 -0.14 0.00 -1.01 0.00 0.00 66.70 63.79 1jh3 h VAL 39 Cb 1.47 2.00 -0.01 0.00 -2.01 0.00 0.00 31.29 32.74 1jh3 h VAL 39 CO 0.15 0.52 -0.24 -1.28 -1.01 0.00 0.00 177.57 175.72 1jh3 h SER 40 N 0.22 1.03 1.81 3.17 0.87 -1.00 -3.16 113.55 116.48 1jh3 h SER 40 Ca -0.01 -0.40 -0.01 0.00 -1.23 0.00 0.00 61.79 60.13 1jh3 h SER 40 Cb 1.06 -0.28 -0.00 0.00 -0.44 0.00 0.00 62.40 62.73 1jh3 h SER 40 CO 0.09 1.20 -0.05 0.00 -0.53 0.00 0.00 176.83 177.55 1jh3 h ALA 41 N 0.86 0.97 0.00 6.23 0.00 -0.28 -3.47 119.26 123.56 1jh3 h ALA 41 Ca 0.10 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.97 1jh3 h ALA 41 Cb 0.82 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.60 1jh3 h ALA 41 CO 0.07 0.06 0.00 0.41 0.00 0.00 0.00 179.25 179.80 1jh3 n GLY 42 N 0.96 1.32 0.13 0.00 0.00 0.48 -4.75 105.19 103.34 1jh3 n GLY 42 Ca 0.03 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.85 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 1.45 -1.05 -0.61 5.03 -1.18 -3.45 117.51 117.71 1jh3 h ILE 43 Ca 0.00 -2.42 0.10 0.00 -0.12 0.00 0.00 64.86 62.41 1jh3 h ILE 43 Cb 0.00 2.98 -0.21 0.00 -3.03 0.00 0.00 36.82 36.57 1jh3 h ILE 43 CO 0.00 0.70 -0.24 -0.44 -0.68 0.00 0.00 178.15 177.49 1jh3 s SER 44 N -7.00 -1.33 0.38 1.72 0.01 -1.25 -4.98 113.70 101.24 1jh3 s SER 44 Ca -0.13 0.91 0.21 0.00 1.31 0.00 0.00 55.95 58.25 1jh3 s SER 44 Cb 0.02 2.15 0.25 0.00 0.21 0.00 0.00 66.02 68.65 1jh3 s SER 44 CO 0.85 -0.25 1.51 1.55 0.41 0.00 0.00 173.24 177.31 1jh3 h PRO 45 N 8.00 0.00 -5.78 12.44 0.13 -1.86 -3.37 132.00 141.55 1jh3 h PRO 45 Ca -0.22 0.00 -0.61 0.00 -0.87 0.00 0.00 66.00 64.30 1jh3 h PRO 45 Cb 1.16 0.00 -0.11 0.00 0.13 0.00 0.00 31.00 32.18 1jh3 h PRO 45 CO 0.23 0.09 0.39 0.45 -0.23 0.00 0.00 178.00 178.93 1jh3 s SER 46 N -6.16 6.61 0.39 1.44 0.15 -1.26 -4.92 113.70 109.96 1jh3 s SER 46 Ca 0.06 0.53 0.19 0.00 0.70 0.00 0.00 55.95 57.42 1jh3 s SER 46 Cb 0.06 -2.40 1.11 0.00 -1.71 0.00 0.00 66.02 63.08 1jh3 s SER 46 CO 0.70 -0.67 1.75 0.11 1.20 0.00 0.00 173.24 176.33 1jh3 h LYS 47 N 8.28 0.37 0.17 5.44 1.57 -1.98 0.37 116.57 130.78 1jh3 h LYS 47 Ca -0.25 -0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.50 1jh3 h LYS 47 Cb 1.10 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 33.32 1jh3 h LYS 47 CO 0.90 0.24 -0.08 -0.09 -0.57 0.00 0.00 179.45 179.85 1jh3 h ARG 48 N 0.38 -0.21 0.14 3.15 2.43 -1.98 -0.75 114.38 117.53 1jh3 h ARG 48 Ca 0.62 0.01 0.01 0.00 -0.81 0.00 0.00 59.98 59.82 1jh3 h ARG 48 Cb 1.59 0.05 -0.03 0.00 -0.42 0.00 0.00 29.97 31.16 1jh3 h ARG 48 CO -0.33 0.12 -0.23 0.37 -1.51 0.00 0.00 179.97 178.39 1jh3 h GLN 49 N -0.57 -0.42 -0.46 0.20 5.75 -1.24 -1.60 115.11 116.77 1jh3 h GLN 49 Ca -0.02 0.03 0.09 0.00 -0.15 0.00 0.00 58.65 58.59 1jh3 h GLN 49 Cb 0.43 0.10 -0.10 0.00 1.07 0.00 0.00 27.48 28.98 1jh3 h GLN 49 CO 0.04 -0.28 -0.34 0.00 -2.65 0.00 0.00 178.83 175.59 1jh3 h ALA 50 N 0.31 -0.17 -0.52 3.38 0.00 -0.47 0.54 119.26 122.34 1jh3 h ALA 50 Ca 0.02 0.12 0.11 0.00 0.00 0.00 0.00 54.91 55.15 1jh3 h ALA 50 Cb 0.45 0.75 -0.09 0.00 0.00 0.00 0.00 17.79 18.90 1jh3 h ALA 50 CO -0.11 -0.73 -0.07 -0.09 0.00 0.00 0.00 179.25 178.25 1jh3 h ARG 51 N -0.23 0.05 0.05 0.00 2.43 -0.75 0.10 114.38 116.02 1jh3 h ARG 51 Ca 0.19 -0.00 -0.24 0.00 -0.81 0.00 0.00 59.98 59.11 1jh3 h ARG 51 Cb 0.55 -0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 30.07 1jh3 h ARG 51 CO -0.59 0.03 -1.16 1.49 -1.51 0.00 0.00 179.97 178.24 1jh3 h GLU 52 N 0.05 0.10 0.00 0.20 4.81 -0.20 0.16 114.58 119.70 1jh3 h GLU 52 Ca 0.26 -0.17 -0.00 0.00 -0.13 0.00 0.00 59.36 59.32 1jh3 h GLU 52 Cb 0.40 0.06 -0.00 0.00 0.63 0.00 0.00 28.75 29.84 1jh3 h GLU 52 CO -0.50 1.04 -0.01 -0.44 -0.73 0.00 0.00 179.01 178.38 1jh3 h ASP 53 N 0.03 0.00 0.08 1.04 5.19 0.33 0.48 116.42 123.57 1jh3 h ASP 53 Ca -0.08 0.00 -0.34 0.00 -0.62 0.00 0.00 57.03 55.99 1jh3 h ASP 53 Cb 1.86 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 41.35 1jh3 h ASP 53 CO 0.15 0.01 -1.87 -0.38 -3.12 0.00 0.00 179.24 174.03 1jh3 n ILE 54 N -3.36 1.68 0.67 0.35 -0.00 -0.00 -4.40 119.36 114.30 1jh3 n ILE 54 Ca -0.03 -0.46 0.10 0.00 -0.00 0.00 0.00 62.75 62.36 1jh3 n ILE 54 Cb 0.10 -1.80 0.44 0.00 -0.00 0.00 0.00 39.64 38.37 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 -3.76 0.03 -3.06 0.38 6.02 0.54 -4.20 117.38 113.34 1jh3 n GLN 55 Ca -0.34 0.18 -0.36 0.00 -0.01 0.00 0.00 57.00 56.46 1jh3 n GLN 55 Cb 0.94 -1.55 -0.06 0.00 1.02 0.00 0.00 30.24 30.58 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 -3.21 7.10 0.00 1.08 0.02 0.09 -4.87 114.94 115.15 1jh3 s ASN 56 Ca 0.09 1.48 0.00 0.00 -1.02 0.00 0.00 52.86 53.41 1jh3 s ASN 56 Cb 0.13 -2.44 0.00 0.00 0.02 0.00 0.00 41.25 38.96 1jh3 s ASN 56 CO 0.39 0.03 0.41 0.61 0.02 0.00 0.00 177.10 178.55 1jh3 n GLY 57 N 0.74 0.93 0.12 0.66 0.00 -1.26 -2.14 105.19 104.24 1jh3 n GLY 57 Ca -0.02 0.00 0.01 0.00 0.00 0.00 0.00 46.02 46.01 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 0.51 2.30 -3.72 4.61 0.00 -1.26 -4.79 120.51 118.16 1jh3 n ALA 58 Ca 0.00 -0.74 -0.37 0.00 0.00 0.00 0.00 53.44 52.32 1jh3 n ALA 58 Cb 0.20 -0.09 -0.10 0.00 0.00 0.00 0.00 19.45 19.46 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 -0.55 3.58 -0.72 0.00 -1.16 -0.91 -0.12 121.20 121.32 1jh3 s ILE 59 Ca 0.04 -2.18 -0.26 0.00 -0.51 0.00 0.00 60.65 57.74 1jh3 s ILE 59 Cb 0.02 -3.41 0.04 0.00 0.61 0.00 0.00 42.46 39.72 1jh3 s ILE 59 CO 0.03 -0.75 1.23 -0.31 -2.81 0.00 0.00 174.94 172.34 1jh3 s TYR 60 N 0.95 2.35 -0.03 3.50 2.02 -0.52 -1.68 117.35 123.94 1jh3 s TYR 60 Ca 0.09 -0.09 -0.30 0.00 -0.37 0.00 0.00 57.07 56.41 1jh3 s TYR 60 Cb -0.23 -4.58 -0.03 0.00 -0.40 0.00 0.00 41.96 36.73 1jh3 s TYR 60 CO -0.03 -1.99 1.03 0.08 -1.57 0.00 0.00 175.55 173.07 1jh3 s VAL 61 N 5.47 4.69 0.00 0.71 1.01 0.77 -0.51 120.40 132.54 1jh3 s VAL 61 Ca 0.34 1.94 0.00 0.00 0.00 0.00 0.00 61.98 64.26 1jh3 s VAL 61 Cb -0.09 -4.25 0.00 0.00 0.00 0.00 0.00 36.38 32.04 1jh3 s VAL 61 CO 0.15 0.10 0.00 0.59 0.00 0.00 0.00 175.10 175.94 1jh3 n ASN 62 N 4.34 -0.54 0.00 3.32 3.02 0.28 -0.72 115.26 124.95 1jh3 n ASN 62 Ca 0.08 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.63 1jh3 n ASN 62 Cb 0.49 -2.41 0.00 0.00 -0.61 0.00 0.00 39.78 37.25 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 -1.75 1.14 2.98 7.41 0.00 -1.18 -5.01 105.19 108.79 1jh3 n GLY 63 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.51 1.85 -0.65 1.61 2.56 0.10 -4.92 118.70 118.73 1jh3 s GLU 64 Ca 0.00 -0.41 -0.30 0.00 0.00 0.00 0.00 54.97 54.26 1jh3 s GLU 64 Cb 0.00 -1.71 -0.14 0.00 2.00 0.00 0.00 34.13 34.29 1jh3 s GLU 64 CO 0.00 -0.16 2.47 -2.13 -0.56 0.00 0.00 175.26 174.88 1jh3 n ARG 65 N 4.53 0.65 -3.57 4.30 0.00 -1.26 -0.16 116.66 121.14 1jh3 n ARG 65 Ca -0.17 0.06 -0.23 0.00 -0.00 0.00 0.00 57.85 57.51 1jh3 n ARG 65 Cb 0.51 -2.49 -0.16 0.00 0.00 0.00 0.00 32.46 30.32 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 9.92 0.18 -0.29 6.15 1.43 -0.68 -4.91 118.68 130.48 1jh3 s LEU 66 Ca 1.15 -0.47 0.19 0.00 -1.03 0.00 0.00 54.13 53.98 1jh3 s LEU 66 Cb -0.74 -0.02 0.48 0.00 0.03 0.00 0.00 46.19 45.94 1jh3 s LEU 66 CO 0.40 -0.34 1.05 0.00 0.23 0.00 0.00 176.35 177.69 1jh3 n GLN 67 N 5.29 1.63 -3.94 1.70 -0.00 -1.26 -4.56 117.38 116.25 1jh3 n GLN 67 Ca -0.06 -3.47 -0.09 0.00 -0.00 0.00 0.00 57.00 53.37 1jh3 n GLN 67 Cb 0.49 -1.51 -0.09 0.00 -0.00 0.00 0.00 30.24 29.13 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 -3.50 0.19 0.25 2.61 2.15 -1.26 -4.37 116.67 112.75 1jh3 s ASP 68 Ca 0.29 -0.55 -0.30 0.00 0.43 0.00 0.00 52.55 52.42 1jh3 s ASP 68 Cb 0.39 0.22 -0.10 0.00 -0.30 0.00 0.00 42.92 43.12 1jh3 s ASP 68 CO -0.01 -0.49 1.49 0.54 -0.17 0.00 0.00 175.17 176.52 1jh3 s VAL 69 N -2.56 2.51 0.00 1.11 0.11 -1.26 -1.33 120.40 118.98 1jh3 s VAL 69 Ca -0.05 0.42 0.00 0.00 -2.93 0.00 0.00 61.98 59.42 1jh3 s VAL 69 Cb -0.01 -3.27 0.00 0.00 -1.53 0.00 0.00 36.38 31.56 1jh3 s VAL 69 CO -0.04 0.07 0.00 0.61 -3.33 0.00 0.00 175.10 172.40 1jh3 n GLY 70 N 2.29 2.05 0.11 6.54 0.00 -1.26 -4.79 105.19 110.13 1jh3 n GLY 70 Ca 0.08 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.94 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 0.00 0.06 -3.53 4.61 0.00 -1.62 -3.45 119.26 115.32 1jh3 h ALA 71 Ca 0.00 -0.48 -0.34 0.00 0.00 0.00 0.00 54.91 54.08 1jh3 h ALA 71 Cb 0.00 0.01 -0.24 0.00 0.00 0.00 0.00 17.79 17.56 1jh3 h ALA 71 CO 0.00 0.16 -0.76 0.42 0.00 0.00 0.00 179.25 179.07 1jh3 s ILE 72 N -3.23 0.70 0.00 0.00 1.09 -1.18 -4.91 121.20 113.67 1jh3 s ILE 72 Ca -0.15 -0.85 0.00 0.00 -1.10 0.00 0.00 60.65 58.55 1jh3 s ILE 72 Cb 0.02 -0.68 0.00 0.00 -1.06 0.00 0.00 42.46 40.74 1jh3 s ILE 72 CO 0.76 -0.14 0.00 0.18 -0.10 0.00 0.00 174.94 175.65 1jh3 n LEU 73 N 1.96 0.00 0.00 2.97 4.77 -1.26 -3.82 117.00 121.62 1jh3 n LEU 73 Ca -0.19 0.00 -0.08 0.00 -0.03 0.00 0.00 56.01 55.71 1jh3 n LEU 73 Cb 0.56 0.00 0.02 0.00 -2.33 0.00 0.00 43.42 41.67 1jh3 n LEU 73 CO 0.22 0.00 0.14 0.35 -1.33 0.00 0.00 177.39 176.77 1jh3 n THR 74 N 0.00 0.00 -0.00 -5.08 -2.24 -1.24 -4.46 114.28 101.26 1jh3 n THR 74 Ca 0.00 -0.79 -0.12 0.00 -2.27 0.00 0.00 64.05 60.87 1jh3 n THR 74 Cb 0.00 -0.76 -0.05 0.00 -2.10 0.00 0.00 70.33 67.42 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 0.38 -0.53 0.00 6.98 0.00 -1.87 -0.66 119.26 123.57 1jh3 h ALA 75 Ca -0.11 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.80 1jh3 h ALA 75 Cb 0.50 0.74 0.00 0.00 0.00 0.00 0.00 17.79 19.03 1jh3 h ALA 75 CO 0.16 -0.89 0.00 -0.85 0.00 0.00 0.00 179.25 177.67 1jh3 n GLU 76 N -5.43 0.02 0.04 0.00 0.28 -1.26 -0.12 120.64 114.17 1jh3 n GLU 76 Ca -0.04 0.30 0.12 0.00 -0.16 0.00 0.00 57.16 57.38 1jh3 n GLU 76 Cb 0.35 -1.50 0.16 0.00 1.43 0.00 0.00 31.44 31.88 1jh3 n GLU 76 CO 0.00 0.00 0.00 1.58 -0.16 0.00 0.00 177.13 178.55 1jh3 n HIS 77 N -1.47 0.41 -0.02 -1.84 -0.00 -0.36 -4.54 115.22 107.39 1jh3 n HIS 77 Ca 0.03 0.12 -0.03 0.00 0.46 0.00 0.00 57.72 58.30 1jh3 n HIS 77 Cb 0.12 -0.55 -0.01 0.00 -0.12 0.00 0.00 29.99 29.43 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 -1.98 0.15 -0.36 1.57 0.00 -0.18 -4.72 116.66 111.14 1jh3 n ARG 78 Ca 0.03 0.06 0.00 0.00 -0.00 0.00 0.00 57.85 57.94 1jh3 n ARG 78 Cb 0.42 -0.71 0.00 0.00 0.00 0.00 0.00 32.46 32.17 1jh3 n ARG 78 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.63 178.91 1jh3 n LEU 79 N -3.11 0.00 0.00 6.15 4.77 0.83 -4.71 117.00 120.93 1jh3 n LEU 79 Ca -0.04 0.00 0.03 0.00 -0.03 0.00 0.00 56.01 55.97 1jh3 n LEU 79 Cb 0.15 0.00 0.17 0.00 -2.33 0.00 0.00 43.42 41.41 1jh3 n LEU 79 CO 0.06 -0.45 0.53 -1.84 -1.33 0.00 0.00 177.39 174.36 1jh3 n GLU 80 N -0.90 0.10 0.00 3.23 0.00 -1.26 -4.51 120.64 117.30 1jh3 n GLU 80 Ca 0.00 0.22 0.00 0.00 0.00 0.00 0.00 57.16 57.38 1jh3 n GLU 80 Cb 0.00 -1.50 0.00 0.00 0.00 0.00 0.00 31.44 29.94 1jh3 n GLU 80 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1jh3 n GLY 81 N -0.71 0.76 0.00 -1.84 0.00 -1.26 -4.91 105.19 97.22 1jh3 n GLY 81 Ca 0.03 -0.68 0.00 0.00 0.00 0.00 0.00 46.02 45.38 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 -0.53 1.61 3.00 -1.26 -4.87 116.66 114.61 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 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.46 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 -0.83 0.00 -3.66 -1.55 3.72 -1.26 -4.47 117.46 109.41 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 -0.08 0.00 -0.94 0.00 0.00 39.48 38.46 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 -0.25 -0.67 0.32 4.37 2.01 0.12 -4.13 115.64 117.42 1jh3 s THR 84 Ca 0.00 0.11 -0.26 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 71.65 1jh3 s THR 84 CO 0.00 0.05 0.97 -0.69 -0.69 0.00 0.00 174.62 174.25 1jh3 s VAL 85 N 2.56 4.09 -0.03 3.82 1.01 -1.26 -1.09 120.40 129.49 1jh3 s VAL 85 Ca -0.04 1.76 0.05 0.00 0.00 0.00 0.00 61.98 63.75 1jh3 s VAL 85 Cb -0.11 -3.99 -0.01 0.00 0.00 0.00 0.00 36.38 32.27 1jh3 s VAL 85 CO -0.15 0.16 -0.17 -0.63 0.00 0.00 0.00 175.10 174.32 1jh3 s ILE 86 N -1.56 1.40 -0.54 2.22 -1.09 0.09 -0.56 121.20 121.16 1jh3 s ILE 86 Ca 0.50 -0.72 0.04 0.00 -2.23 0.00 0.00 60.65 58.24 1jh3 s ILE 86 Cb -0.20 -1.20 0.15 0.00 -1.58 0.00 0.00 42.46 39.63 1jh3 s ILE 86 CO 0.26 0.40 0.35 -0.13 -1.23 0.00 0.00 174.94 174.60 1jh3 s ARG 87 N -0.08 1.70 -0.92 2.79 0.52 0.33 -0.83 118.95 122.46 1jh3 s ARG 87 Ca -0.01 -2.57 -0.22 0.00 -0.52 0.00 0.00 55.73 52.42 1jh3 s ARG 87 Cb -0.10 -2.63 0.08 0.00 0.52 0.00 0.00 34.95 32.82 1jh3 s ARG 87 CO 0.01 -1.25 1.26 0.50 0.02 0.00 0.00 175.30 175.85 1jh3 s ARG 88 N -0.42 3.51 0.04 3.54 3.00 -0.41 -1.43 118.95 126.78 1jh3 s ARG 88 Ca 0.23 -1.25 -0.08 0.00 -1.00 0.00 0.00 55.73 53.63 1jh3 s ARG 88 Cb -0.12 -4.97 -0.02 0.00 0.00 0.00 0.00 34.95 29.84 1jh3 s ARG 88 CO -0.10 -2.00 0.57 0.41 0.00 0.00 0.00 175.30 174.18 1jh3 n GLY 89 N 6.08 -1.20 0.40 8.12 0.00 0.83 -0.51 105.19 118.90 1jh3 n GLY 89 Ca 0.23 0.41 0.29 0.00 0.00 0.00 0.00 46.02 46.96 1jh3 n GLY 89 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1jh3 h LYS 90 N 0.00 0.22 0.00 1.61 3.64 -1.93 -3.39 116.57 116.71 1jh3 h LYS 90 Ca 0.04 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.41 1jh3 h LYS 90 Cb 0.11 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 31.88 1jh3 h LYS 90 CO -0.25 0.14 0.00 1.17 -2.27 0.00 0.00 179.45 178.24 1jh3 n LYS 91 N -4.86 0.00 0.00 1.90 3.00 0.34 -5.17 118.16 113.37 1jh3 n LYS 91 Ca 0.33 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.64 1jh3 n LYS 91 Cb 1.16 0.00 0.00 0.00 0.00 0.00 0.00 35.03 36.19 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 -3.73 1.64 3.00 -1.11 -4.93 118.16 113.02 1jh3 n LYS 92 Ca 0.00 0.00 -0.38 0.00 -0.00 0.00 0.00 58.31 57.93 1jh3 n LYS 92 Cb 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 35.03 34.92 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 0.02 3.42 0.35 5.64 1.51 -1.26 -1.29 117.35 125.74 1jh3 s TYR 93 Ca 0.00 -1.94 0.08 0.00 -1.01 0.00 0.00 57.07 54.21 1jh3 s TYR 93 Cb 0.00 -2.88 -0.05 0.00 -0.11 0.00 0.00 41.96 38.93 1jh3 s TYR 93 CO 0.00 -0.88 0.12 0.71 -1.11 0.00 0.00 175.55 174.38 1jh3 s TYR 94 N 1.28 2.65 -0.05 2.71 2.02 -0.01 -4.69 117.35 121.27 1jh3 s TYR 94 Ca 0.03 -0.43 0.03 0.00 -0.37 0.00 0.00 57.07 56.33 1jh3 s TYR 94 Cb -0.22 -1.66 0.01 0.00 -0.40 0.00 0.00 41.96 39.69 1jh3 s TYR 94 CO -0.01 0.34 -0.11 -1.17 -1.57 0.00 0.00 175.55 173.03 1jh3 s LEU 95 N -3.83 1.70 -0.05 -1.29 2.96 -1.26 -0.74 118.68 116.18 1jh3 s LEU 95 Ca 0.38 -0.25 0.04 0.00 -0.22 0.00 0.00 54.13 54.08 1jh3 s LEU 95 Cb -0.01 -0.71 -0.00 0.00 0.50 0.00 0.00 46.19 45.97 1jh3 s LEU 95 CO 0.22 0.05 -0.18 -0.63 -1.32 0.00 0.00 176.35 174.49 1jh3 s ILE 96 N 0.43 1.50 0.35 6.68 1.09 -0.25 -0.73 121.20 130.27 1jh3 s ILE 96 Ca -0.09 -0.75 0.04 0.00 -1.10 0.00 0.00 60.65 58.75 1jh3 s ILE 96 Cb -0.12 -1.28 -0.04 0.00 -1.06 0.00 0.00 42.46 39.95 1jh3 s ILE 96 CO 0.02 0.43 0.13 0.00 -0.10 0.00 0.00 174.94 175.42 1jh3 s ARG 97 N 0.05 1.75 0.39 2.79 1.70 0.46 0.13 118.95 126.22 1jh3 s ARG 97 Ca -0.04 -2.02 0.08 0.00 -0.47 0.00 0.00 55.73 53.27 1jh3 s ARG 97 Cb -0.12 -0.43 -0.07 0.00 -0.57 0.00 0.00 34.95 33.76 1jh3 s ARG 97 CO 0.03 -0.42 0.01 1.52 -1.08 0.00 0.00 175.30 175.35 1jh3 s TYR 98 N -3.39 2.51 0.00 5.89 -0.85 -1.26 -1.55 117.35 118.70 1jh3 s TYR 98 Ca 0.31 -0.60 0.00 0.00 -0.52 0.00 0.00 57.07 56.26 1jh3 s TYR 98 Cb 0.04 -1.69 0.00 0.00 0.38 0.00 0.00 41.96 40.70 1jh3 s TYR 98 CO 0.16 0.45 0.01 0.00 -1.52 0.00 0.00 175.55 174.65