#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 1.27 0.00 0.00 2.96 -1.26 -4.59 118.68 117.05 1jh3 s LEU 2 Ca 0.00 -0.55 0.00 0.00 -0.22 0.00 0.00 54.13 53.36 1jh3 s LEU 2 Cb 0.00 1.14 0.00 0.00 0.50 0.00 0.00 46.19 47.83 1jh3 s LEU 2 CO 0.00 -0.71 0.15 0.49 -1.32 0.00 0.00 176.35 174.96 1jh3 n PHE 3 N 0.06 0.00 -1.17 5.38 3.01 -1.26 -4.93 117.46 118.55 1jh3 n PHE 3 Ca -0.16 0.00 0.16 0.00 1.01 0.00 0.00 57.45 58.46 1jh3 n PHE 3 Cb 0.62 -0.28 -0.04 0.00 -0.01 0.00 0.00 39.48 39.77 1jh3 n PHE 3 CO 0.00 0.00 0.00 0.45 1.01 0.00 0.00 176.76 178.22 1jh3 n SER 4 N -1.35 -6.88 0.00 4.37 2.88 -1.26 -4.63 113.62 106.75 1jh3 n SER 4 Ca 0.00 0.50 0.00 0.00 -1.33 0.00 0.00 58.87 58.04 1jh3 n SER 4 Cb 0.00 -3.66 0.00 0.00 -0.75 0.00 0.00 64.21 59.80 1jh3 n SER 4 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1jh3 n GLY 5 N -3.53 0.00 0.07 0.46 0.00 -1.26 -4.73 105.19 96.20 1jh3 n GLY 5 Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.91 1jh3 n GLY 5 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1jh3 h ASP 6 N 0.00 -0.02 -0.55 1.61 5.19 -1.96 -3.18 116.42 117.52 1jh3 h ASP 6 Ca 0.00 -0.73 -0.29 0.00 -0.62 0.00 0.00 57.03 55.39 1jh3 h ASP 6 Cb 0.13 0.00 -0.17 0.00 0.18 0.00 0.00 39.33 39.48 1jh3 h ASP 6 CO 0.00 0.83 0.37 2.30 -3.12 0.00 0.00 179.24 179.61 1jh3 n ILE 7 N -4.68 2.24 0.54 0.35 -5.35 -1.26 -4.33 119.36 106.86 1jh3 n ILE 7 Ca -0.08 -1.09 0.05 0.00 -0.27 0.00 0.00 62.75 61.36 1jh3 n ILE 7 Cb 0.36 -0.74 0.27 0.00 -1.74 0.00 0.00 39.64 37.79 1jh3 n ILE 7 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1jh3 n ALA 8 N -0.38 1.75 0.00 -1.28 0.00 -1.20 -0.92 120.51 118.49 1jh3 n ALA 8 Ca 0.33 -0.05 0.10 0.00 0.00 0.00 0.00 53.44 53.82 1jh3 n ALA 8 Cb 1.12 -1.16 -0.14 0.00 0.00 0.00 0.00 19.45 19.27 1jh3 n ALA 8 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 1jh3 n ASN 9 N -1.13 0.13 -3.02 0.00 3.02 -1.26 -4.75 115.26 108.25 1jh3 n ASN 9 Ca 0.06 0.05 -0.14 0.00 -0.03 0.00 0.00 54.58 54.52 1jh3 n ASN 9 Cb 0.05 1.72 -0.03 0.00 -0.61 0.00 0.00 39.78 40.91 1jh3 n ASN 9 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1jh3 n LEU 10 N -2.34 -2.11 -4.87 3.41 -0.00 -0.09 -5.13 117.00 105.85 1jh3 n LEU 10 Ca -0.04 -3.59 -0.30 0.00 -0.00 0.00 0.00 56.01 52.07 1jh3 n LEU 10 Cb 0.59 0.68 0.22 0.00 -0.00 0.00 0.00 43.42 44.91 1jh3 n LEU 10 CO 0.45 1.92 0.85 0.42 -0.00 0.00 0.00 177.39 181.03 1jh3 s THR 11 N 0.43 1.91 0.15 1.47 -4.23 -0.87 -4.65 115.64 109.86 1jh3 s THR 11 Ca 0.32 0.00 -0.10 0.00 -1.18 0.00 0.00 61.69 60.72 1jh3 s THR 11 Cb 0.04 -2.91 -0.02 0.00 1.34 0.00 0.00 72.50 70.95 1jh3 s THR 11 CO -0.12 0.00 1.51 0.00 -0.54 0.00 0.00 174.62 175.46 1jh3 h ALA 12 N -1.96 0.62 -0.47 3.99 0.00 -1.91 0.31 119.26 119.84 1jh3 h ALA 12 Ca -0.44 -0.43 -0.05 0.00 0.00 0.00 0.00 54.91 53.99 1jh3 h ALA 12 Cb 1.22 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.85 1jh3 h ALA 12 CO 0.31 0.68 0.10 0.00 0.00 0.00 0.00 179.25 180.33 1jh3 h ALA 13 N 0.82 1.29 -0.40 0.00 0.00 -1.93 -0.98 119.26 118.05 1jh3 h ALA 13 Ca 0.08 -0.19 -0.11 0.00 0.00 0.00 0.00 54.91 54.68 1jh3 h ALA 13 Cb 0.92 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.50 1jh3 h ALA 13 CO 0.09 0.50 -0.20 1.49 0.00 0.00 0.00 179.25 181.12 1jh3 h GLU 14 N 0.69 0.79 0.03 0.00 4.57 -1.63 -1.69 114.58 117.33 1jh3 h GLU 14 Ca 0.15 -0.31 -0.00 0.00 -1.18 0.00 0.00 59.36 58.02 1jh3 h GLU 14 Cb 0.28 -0.04 0.00 0.00 -0.16 0.00 0.00 28.75 28.83 1jh3 h GLU 14 CO 0.00 0.92 -0.01 0.82 -1.18 0.00 0.00 179.01 179.56 1jh3 h ILE 15 N 0.69 1.41 -0.31 2.32 2.04 -0.04 0.41 117.51 124.03 1jh3 h ILE 15 Ca 0.10 -1.49 -0.01 0.00 1.00 0.00 0.00 64.86 64.46 1jh3 h ILE 15 Cb 0.71 2.39 -0.01 0.00 -0.74 0.00 0.00 36.82 39.17 1jh3 h ILE 15 CO 0.05 0.37 0.17 -0.33 0.00 0.00 0.00 178.15 178.42 1jh3 h GLU 16 N -0.70 0.44 0.00 2.37 4.39 -1.22 0.10 114.58 119.96 1jh3 h GLU 16 Ca -0.00 -0.05 -0.09 0.00 0.34 0.00 0.00 59.36 59.55 1jh3 h GLU 16 Cb 0.64 -0.09 -0.01 0.00 -0.10 0.00 0.00 28.75 29.19 1jh3 h GLU 16 CO 0.01 0.38 -0.43 1.96 -1.16 0.00 0.00 179.01 179.76 1jh3 h GLN 17 N 0.39 0.00 -0.12 2.33 1.08 -1.34 -2.04 115.11 115.41 1jh3 h GLN 17 Ca 0.11 0.00 -0.20 0.00 -1.45 0.00 0.00 58.65 57.11 1jh3 h GLN 17 Cb 0.07 0.00 0.01 0.00 -0.05 0.00 0.00 27.48 27.51 1jh3 h GLN 17 CO -0.02 0.43 -0.71 0.78 -0.95 0.00 0.00 178.83 178.37 1jh3 h GLY 18 N 1.82 0.76 -0.54 3.46 0.00 0.31 -3.35 103.07 105.54 1jh3 h GLY 18 Ca -0.00 -1.10 0.00 0.00 0.00 0.00 0.00 47.33 46.22 1jh3 h GLY 18 CO 0.06 0.98 0.00 0.69 0.00 0.00 0.00 176.54 178.27 1jh3 n PHE 19 N -4.04 0.24 -0.10 5.60 3.72 0.32 -4.43 117.46 118.78 1jh3 n PHE 19 Ca -0.08 -0.64 0.26 0.00 -0.05 0.00 0.00 57.45 56.94 1jh3 n PHE 19 Cb 0.71 -0.10 0.59 0.00 -0.94 0.00 0.00 39.48 39.75 1jh3 n PHE 19 CO 0.00 0.00 0.00 -0.22 -0.05 0.00 0.00 176.76 176.49 1jh3 h LYS 20 N 0.77 0.00 0.00 -1.08 3.64 -1.50 -1.14 116.57 117.26 1jh3 h LYS 20 Ca 0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1jh3 h LYS 20 Cb 0.77 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.59 1jh3 h LYS 20 CO 0.03 0.00 0.00 -0.25 -2.27 0.00 0.00 179.45 176.96 1jh3 n ASP 21 N -3.48 0.34 -4.34 4.20 8.00 -1.26 -4.82 116.55 115.19 1jh3 n ASP 21 Ca 0.17 0.54 -0.17 0.00 0.71 0.00 0.00 54.79 56.04 1jh3 n ASP 21 Cb 1.15 -0.63 -0.10 0.00 -0.02 0.00 0.00 41.12 41.52 1jh3 n ASP 21 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 1jh3 s VAL 22 N -3.06 0.65 1.02 2.53 1.01 -0.43 -5.11 120.40 117.01 1jh3 s VAL 22 Ca 0.11 -2.00 -0.16 0.00 0.00 0.00 0.00 61.98 59.93 1jh3 s VAL 22 Cb 0.15 -2.65 0.21 0.00 0.00 0.00 0.00 36.38 34.09 1jh3 s VAL 22 CO 0.51 -0.01 1.23 -2.16 0.00 0.00 0.00 175.10 174.68 1jh3 s PRO 23 N -4.01 0.21 0.25 2.72 0.04 -1.26 -4.97 135.00 127.97 1jh3 s PRO 23 Ca 0.37 -0.21 0.04 0.00 0.04 0.00 0.00 61.00 61.25 1jh3 s PRO 23 Cb 0.08 -1.78 -0.05 0.00 0.04 0.00 0.00 34.50 32.79 1jh3 s PRO 23 CO 0.14 -2.74 -0.01 -1.54 0.04 0.00 0.00 177.00 172.89 1jh3 s SER 24 N -4.49 2.09 0.12 6.66 1.04 -1.26 -3.38 113.70 114.48 1jh3 s SER 24 Ca 0.71 -1.23 0.03 0.00 0.48 0.00 0.00 55.95 55.95 1jh3 s SER 24 Cb -0.07 -0.04 -0.04 0.00 0.10 0.00 0.00 66.02 65.97 1jh3 s SER 24 CO 0.54 -0.48 -0.09 0.12 0.98 0.00 0.00 173.24 174.31 1jh3 s PHE 25 N -3.32 1.08 -0.02 5.02 5.36 -0.28 -4.97 117.98 120.86 1jh3 s PHE 25 Ca 0.29 -0.79 0.02 0.00 -0.96 0.00 0.00 56.93 55.50 1jh3 s PHE 25 Cb 0.05 -0.58 0.00 0.00 -0.34 0.00 0.00 43.02 42.16 1jh3 s PHE 25 CO 0.10 -0.02 -0.06 0.54 -1.46 0.00 0.00 175.22 174.32 1jh3 s VAL 26 N -3.19 0.54 0.43 3.12 0.11 -1.26 -0.70 120.40 119.45 1jh3 s VAL 26 Ca 0.12 -0.25 0.04 0.00 -2.93 0.00 0.00 61.98 58.96 1jh3 s VAL 26 Cb 0.02 -0.49 -0.05 0.00 -1.53 0.00 0.00 36.38 34.33 1jh3 s VAL 26 CO -0.01 0.17 0.03 -1.38 -3.33 0.00 0.00 175.10 170.58 1jh3 s HIS 27 N 0.12 2.16 0.00 1.54 -3.43 -0.64 -4.92 115.29 110.13 1jh3 s HIS 27 Ca -0.01 -0.86 0.00 0.00 -0.80 0.00 0.00 55.06 53.39 1jh3 s HIS 27 Cb -0.06 -1.59 0.00 0.00 -1.43 0.00 0.00 32.58 29.50 1jh3 s HIS 27 CO -0.00 0.24 1.67 0.39 -2.00 0.00 0.00 174.74 175.04 1jh3 n GLU 28 N -1.01 0.97 0.00 -0.38 1.02 -1.26 -0.56 120.64 119.43 1jh3 n GLU 28 Ca -0.09 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.05 1jh3 n GLU 28 Cb 0.67 -1.01 0.00 0.00 -0.02 0.00 0.00 31.44 31.07 1jh3 n GLU 28 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1jh3 n GLY 29 N 1.23 -0.57 0.32 0.62 0.00 -1.26 -4.89 105.19 100.64 1jh3 n GLY 29 Ca 0.00 -0.97 0.00 0.00 0.00 0.00 0.00 46.02 45.05 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 0.00 -3.17 3.79 -0.02 0.00 -1.26 -4.96 105.19 99.57 1jh3 n GLY 30 Ca 0.00 -1.15 -0.34 0.00 0.00 0.00 0.00 46.02 44.54 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 -2.92 5.97 -0.26 1.61 -4.77 -1.26 -4.93 116.67 110.12 1jh3 s ASP 31 Ca 0.00 1.93 -0.18 0.00 -3.30 0.00 0.00 52.55 51.00 1jh3 s ASP 31 Cb 0.00 -2.55 0.07 0.00 -1.09 0.00 0.00 42.92 39.35 1jh3 s ASP 31 CO 0.00 -1.04 0.66 -0.69 0.70 0.00 0.00 175.17 174.80 1jh3 s VAL 32 N -2.15 -0.00 0.37 2.11 1.01 -1.26 -4.97 120.40 115.51 1jh3 s VAL 32 Ca 0.67 0.01 -0.27 0.00 0.00 0.00 0.00 61.98 62.39 1jh3 s VAL 32 Cb -0.18 -0.94 -0.11 0.00 0.00 0.00 0.00 36.38 35.15 1jh3 s VAL 32 CO 0.28 0.00 1.26 -2.65 0.00 0.00 0.00 175.10 174.00 1jh3 n PRO 33 N 3.82 1.99 -0.34 2.72 -0.02 -1.26 -3.44 135.00 138.47 1jh3 n PRO 33 Ca -0.18 0.70 0.24 0.00 -2.02 0.00 0.00 63.50 62.24 1jh3 n PRO 33 Cb 0.57 -2.32 0.53 0.00 -0.02 0.00 0.00 33.50 32.26 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 2.30 0.42 -0.70 2.45 -0.00 -1.71 0.03 115.31 118.11 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 1.29 0.03 0.00 0.00 -0.00 0.00 0.00 40.66 41.98 1jh3 h LEU 34 CO 0.61 0.05 0.00 1.62 -0.00 0.00 0.00 178.44 180.72 1jh3 h VAL 35 N 0.35 0.00 0.01 0.15 3.04 -1.90 -1.33 116.25 116.57 1jh3 h VAL 35 Ca 0.62 -0.31 -0.41 0.00 -1.01 0.00 0.00 66.70 65.60 1jh3 h VAL 35 Cb 1.64 1.11 -0.06 0.00 -2.01 0.00 0.00 31.29 31.97 1jh3 h VAL 35 CO -0.32 0.00 -2.39 -0.62 -1.01 0.00 0.00 177.57 173.24 1jh3 n GLU 36 N -2.37 0.63 0.19 4.17 -0.58 -0.12 -4.10 120.64 118.47 1jh3 n GLU 36 Ca 0.02 0.22 0.06 0.00 -0.42 0.00 0.00 57.16 57.05 1jh3 n GLU 36 Cb 0.27 -1.54 0.36 0.00 -0.57 0.00 0.00 31.44 29.95 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 -0.40 0.00 0.00 -4.62 8.10 -1.12 -0.42 115.31 116.86 1jh3 h LEU 37 Ca -0.60 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 0.35 -0.89 0.17 -4.11 0.00 0.00 178.44 173.76 1jh3 h LEU 38 N 0.00 0.00 0.00 0.17 -0.00 -1.47 0.20 115.31 114.22 1jh3 h LEU 38 Ca -0.00 0.00 -0.11 0.00 -0.00 0.00 0.00 57.88 57.76 1jh3 h LEU 38 Cb 0.86 0.00 0.01 0.00 -0.00 0.00 0.00 40.66 41.53 1jh3 h LEU 38 CO 0.05 0.53 -0.44 1.62 -0.00 0.00 0.00 178.44 180.20 1jh3 h VAL 39 N 0.00 1.49 -0.36 0.15 3.04 -1.63 0.15 116.25 119.09 1jh3 h VAL 39 Ca -0.07 -2.04 -0.02 0.00 -1.01 0.00 0.00 66.70 63.56 1jh3 h VAL 39 Cb 1.46 2.71 -0.02 0.00 -2.01 0.00 0.00 31.29 33.44 1jh3 h VAL 39 CO 0.06 0.58 0.13 -1.28 -1.01 0.00 0.00 177.57 176.04 1jh3 h SER 40 N -0.31 0.51 1.74 3.17 0.87 -1.14 -2.96 113.55 115.43 1jh3 h SER 40 Ca -0.06 -0.19 0.00 0.00 -1.23 0.00 0.00 61.79 60.32 1jh3 h SER 40 Cb 1.18 -0.13 0.00 0.00 -0.44 0.00 0.00 62.40 63.01 1jh3 h SER 40 CO 0.09 0.56 0.00 0.00 -0.53 0.00 0.00 176.83 176.95 1jh3 h ALA 41 N 0.97 1.00 -0.14 6.23 0.00 -0.61 -3.47 119.26 123.24 1jh3 h ALA 41 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.03 1jh3 h ALA 41 Cb 0.22 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1jh3 h ALA 41 CO -0.01 0.00 0.00 0.41 0.00 0.00 0.00 179.25 179.65 1jh3 n GLY 42 N 1.01 1.25 0.07 0.00 0.00 0.28 -4.85 105.19 102.96 1jh3 n GLY 42 Ca 0.04 -0.29 -0.14 0.00 0.00 0.00 0.00 46.02 45.63 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 1.70 -1.75 -0.61 5.03 -1.14 -3.44 117.51 117.30 1jh3 h ILE 43 Ca 0.00 -2.17 -0.13 0.00 -0.12 0.00 0.00 64.86 62.44 1jh3 h ILE 43 Cb 0.35 3.16 -0.28 0.00 -3.03 0.00 0.00 36.82 37.02 1jh3 h ILE 43 CO 0.00 0.57 -0.47 -0.44 -0.68 0.00 0.00 178.15 177.13 1jh3 s SER 44 N -6.22 0.10 0.22 1.72 0.01 -1.20 -5.04 113.70 103.28 1jh3 s SER 44 Ca -0.18 0.14 0.25 0.00 1.31 0.00 0.00 55.95 57.47 1jh3 s SER 44 Cb -0.02 1.23 0.59 0.00 0.21 0.00 0.00 66.02 68.03 1jh3 s SER 44 CO 0.70 -0.31 1.61 1.55 0.41 0.00 0.00 173.24 177.20 1jh3 h PRO 45 N 8.16 0.00 -5.97 12.44 0.13 -1.83 -3.35 132.00 141.58 1jh3 h PRO 45 Ca -0.17 0.00 -0.59 0.00 -0.87 0.00 0.00 66.00 64.37 1jh3 h PRO 45 Cb 1.15 0.00 -0.08 0.00 0.13 0.00 0.00 31.00 32.20 1jh3 h PRO 45 CO 0.27 0.00 0.64 0.45 -0.23 0.00 0.00 178.00 179.13 1jh3 s SER 46 N -4.72 6.92 0.37 1.44 0.15 -1.26 -4.91 113.70 111.70 1jh3 s SER 46 Ca 0.09 1.11 0.08 0.00 0.70 0.00 0.00 55.95 57.93 1jh3 s SER 46 Cb 0.11 -2.49 0.82 0.00 -1.71 0.00 0.00 66.02 62.76 1jh3 s SER 46 CO 0.65 -0.64 1.93 0.50 1.20 0.00 0.00 173.24 176.87 1jh3 h LYS 47 N 7.72 0.65 0.60 5.44 3.64 -1.99 0.34 116.57 132.98 1jh3 h LYS 47 Ca -0.21 -0.04 -0.03 0.00 -1.27 0.00 0.00 60.65 59.10 1jh3 h LYS 47 Cb 1.08 -0.15 0.01 0.00 -0.41 0.00 0.00 32.23 32.75 1jh3 h LYS 47 CO 0.94 0.43 -0.29 -0.09 -2.27 0.00 0.00 179.45 178.17 1jh3 h ARG 48 N 0.67 -0.78 -0.32 1.90 9.65 -1.96 -1.68 114.38 121.86 1jh3 h ARG 48 Ca 0.36 0.05 0.05 0.00 -1.10 0.00 0.00 59.98 59.35 1jh3 h ARG 48 Cb 0.49 0.18 -0.05 0.00 -1.39 0.00 0.00 29.97 29.20 1jh3 h ARG 48 CO -0.13 -0.50 0.00 0.37 2.80 0.00 0.00 179.97 182.51 1jh3 h GLN 49 N -0.85 0.09 -0.25 0.20 5.75 -1.18 -1.26 115.11 117.62 1jh3 h GLN 49 Ca -0.08 -0.01 0.05 0.00 -0.15 0.00 0.00 58.65 58.46 1jh3 h GLN 49 Cb 0.64 -0.02 -0.07 0.00 1.07 0.00 0.00 27.48 29.09 1jh3 h GLN 49 CO 0.14 0.06 -0.50 0.00 -2.65 0.00 0.00 178.83 175.88 1jh3 h ALA 50 N 1.27 -0.71 0.00 3.38 0.00 -0.46 0.59 119.26 123.33 1jh3 h ALA 50 Ca 0.15 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 55.01 1jh3 h ALA 50 Cb 0.20 0.97 -0.01 0.00 0.00 0.00 0.00 17.79 18.95 1jh3 h ALA 50 CO -0.25 -1.01 -0.19 -0.09 0.00 0.00 0.00 179.25 177.72 1jh3 h ARG 51 N -0.48 0.00 0.00 0.00 2.43 -0.67 -0.13 114.38 115.53 1jh3 h ARG 51 Ca 0.07 0.00 -0.26 0.00 -0.81 0.00 0.00 59.98 58.98 1jh3 h ARG 51 Cb 0.64 0.00 -0.04 0.00 -0.42 0.00 0.00 29.97 30.14 1jh3 h ARG 51 CO -0.49 0.19 -1.60 1.49 -1.51 0.00 0.00 179.97 178.04 1jh3 h GLU 52 N 0.00 0.00 0.00 0.20 4.81 -0.49 -0.29 114.58 118.80 1jh3 h GLU 52 Ca -0.00 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1jh3 h GLU 52 Cb 0.43 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.81 1jh3 h GLU 52 CO 0.02 0.47 -0.00 -0.44 -0.73 0.00 0.00 179.01 178.34 1jh3 h ASP 53 N 0.00 0.00 0.00 1.04 5.19 0.61 0.84 116.42 124.10 1jh3 h ASP 53 Ca -0.24 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.17 1jh3 h ASP 53 Cb 1.91 0.00 0.00 0.00 0.18 0.00 0.00 39.33 41.42 1jh3 h ASP 53 CO 0.07 0.00 -0.05 0.40 -3.12 0.00 0.00 179.24 176.54 1jh3 h ILE 54 N 0.00 0.00 0.00 0.35 2.04 -1.04 -3.40 117.51 115.46 1jh3 h ILE 54 Ca -0.00 -0.35 0.00 0.00 1.00 0.00 0.00 64.86 65.51 1jh3 h ILE 54 Cb 0.18 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.26 1jh3 h ILE 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 178.15 178.15 1jh3 n GLN 55 N -3.01 0.10 -2.56 2.37 6.02 -0.12 -4.38 117.38 115.80 1jh3 n GLN 55 Ca -0.01 0.22 -0.41 0.00 -0.01 0.00 0.00 57.00 56.79 1jh3 n GLN 55 Cb 0.03 -1.50 -0.04 0.00 1.02 0.00 0.00 30.24 29.75 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 -2.58 7.31 0.00 1.08 0.02 0.24 -4.91 114.94 116.10 1jh3 s ASN 56 Ca 0.07 2.00 0.00 0.00 -1.02 0.00 0.00 52.86 53.91 1jh3 s ASN 56 Cb 0.05 -2.60 0.00 0.00 0.02 0.00 0.00 41.25 38.72 1jh3 s ASN 56 CO 0.11 -0.20 0.88 0.61 0.02 0.00 0.00 177.10 178.52 1jh3 n GLY 57 N 2.20 1.44 0.08 0.66 0.00 -1.26 -1.88 105.19 106.43 1jh3 n GLY 57 Ca 0.03 0.00 0.01 0.00 0.00 0.00 0.00 46.02 46.06 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 1.12 2.29 -3.37 4.61 0.00 -1.26 -4.88 120.51 119.03 1jh3 n ALA 58 Ca 0.00 -0.74 -0.44 0.00 0.00 0.00 0.00 53.44 52.26 1jh3 n ALA 58 Cb 0.31 -0.06 -0.06 0.00 0.00 0.00 0.00 19.45 19.63 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 -0.52 4.85 -0.68 0.00 -1.16 -0.79 -0.01 121.20 122.90 1jh3 s ILE 59 Ca 0.03 -1.57 -0.22 0.00 -0.51 0.00 0.00 60.65 58.38 1jh3 s ILE 59 Cb 0.02 -4.12 0.08 0.00 0.61 0.00 0.00 42.46 39.04 1jh3 s ILE 59 CO 0.02 -0.81 0.95 -0.31 -2.81 0.00 0.00 174.94 171.98 1jh3 s TYR 60 N 1.52 2.75 0.13 3.50 1.51 -0.19 -1.73 117.35 124.84 1jh3 s TYR 60 Ca 0.04 -0.68 -0.30 0.00 -1.01 0.00 0.00 57.07 55.12 1jh3 s TYR 60 Cb -0.28 -4.26 -0.06 0.00 -0.11 0.00 0.00 41.96 37.24 1jh3 s TYR 60 CO 0.02 -1.60 0.98 0.08 -1.11 0.00 0.00 175.55 173.92 1jh3 s VAL 61 N 3.78 4.38 -1.49 0.71 1.01 0.82 -1.08 120.40 128.53 1jh3 s VAL 61 Ca 0.22 2.01 0.00 0.00 0.00 0.00 0.00 61.98 64.21 1jh3 s VAL 61 Cb -0.16 -4.28 0.00 0.00 0.00 0.00 0.00 36.38 31.93 1jh3 s VAL 61 CO 0.08 0.32 0.00 0.59 0.00 0.00 0.00 175.10 176.09 1jh3 n ASN 62 N 2.64 -4.73 0.00 3.32 5.03 0.04 -0.77 115.26 120.79 1jh3 n ASN 62 Ca 0.02 0.17 0.00 0.00 0.87 0.00 0.00 54.58 55.64 1jh3 n ASN 62 Cb 0.49 -4.04 0.00 0.00 -1.02 0.00 0.00 39.78 35.20 1jh3 n ASN 62 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1jh3 n GLY 63 N -0.76 0.53 2.90 7.41 0.00 -1.14 -5.00 105.19 109.14 1jh3 n GLY 63 Ca -0.19 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.65 1jh3 n GLY 63 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1jh3 s GLU 64 N -0.02 0.58 -0.28 1.61 4.04 0.05 -4.88 118.70 119.80 1jh3 s GLU 64 Ca 0.00 -0.10 -0.31 0.00 0.04 0.00 0.00 54.97 54.60 1jh3 s GLU 64 Cb 0.00 -0.61 -0.08 0.00 0.02 0.00 0.00 34.13 33.46 1jh3 s GLU 64 CO 0.00 -0.02 2.22 -2.13 -1.84 0.00 0.00 175.26 173.49 1jh3 n ARG 65 N 3.66 1.58 -3.50 -4.83 0.63 -1.26 -0.13 116.66 112.80 1jh3 n ARG 65 Ca -0.21 0.42 -0.18 0.00 -0.92 0.00 0.00 57.85 56.96 1jh3 n ARG 65 Cb 0.53 -2.93 -0.13 0.00 0.45 0.00 0.00 32.46 30.39 1jh3 n ARG 65 CO 0.00 0.00 0.00 -0.51 -2.51 0.00 0.00 177.63 174.61 1jh3 s LEU 66 N 8.04 -0.12 -0.21 6.15 1.43 -0.70 -4.88 118.68 128.38 1jh3 s LEU 66 Ca 1.05 -0.16 0.12 0.00 -1.03 0.00 0.00 54.13 54.11 1jh3 s LEU 66 Cb -0.54 0.41 0.41 0.00 0.03 0.00 0.00 46.19 46.49 1jh3 s LEU 66 CO 0.41 -0.32 1.25 0.00 0.23 0.00 0.00 176.35 177.91 1jh3 n GLN 67 N 5.32 1.60 -3.99 1.70 0.00 -1.26 -4.53 117.38 116.22 1jh3 n GLN 67 Ca -0.05 -3.14 -0.08 0.00 0.00 0.00 0.00 57.00 53.72 1jh3 n GLN 67 Cb 0.50 -1.63 -0.10 0.00 0.00 0.00 0.00 30.24 29.01 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 -3.04 0.30 0.15 2.61 2.15 -1.26 -3.75 116.67 113.84 1jh3 s ASP 68 Ca 0.38 -0.73 -0.10 0.00 0.43 0.00 0.00 52.55 52.53 1jh3 s ASP 68 Cb 0.36 0.21 -0.01 0.00 -0.30 0.00 0.00 42.92 43.19 1jh3 s ASP 68 CO -0.04 -0.55 1.50 1.62 -0.17 0.00 0.00 175.17 177.53 1jh3 h VAL 69 N 3.47 1.27 0.00 1.11 3.04 -1.97 0.19 116.25 123.37 1jh3 h VAL 69 Ca -0.33 -1.55 0.00 0.00 -1.01 0.00 0.00 66.70 63.81 1jh3 h VAL 69 Cb 1.17 1.38 0.00 0.00 -2.01 0.00 0.00 31.29 31.83 1jh3 h VAL 69 CO 0.56 0.52 0.00 0.61 -1.01 0.00 0.00 177.57 178.25 1jh3 n GLY 70 N 0.10 -1.22 0.06 3.17 0.00 -1.26 -2.78 105.19 103.25 1jh3 n GLY 70 Ca -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 46.02 45.99 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 2.40 0.01 -3.69 4.61 0.00 -1.78 -3.49 119.26 117.32 1jh3 h ALA 71 Ca 0.00 -0.15 -0.25 0.00 0.00 0.00 0.00 54.91 54.50 1jh3 h ALA 71 Cb 0.36 0.07 -0.29 0.00 0.00 0.00 0.00 17.79 17.93 1jh3 h ALA 71 CO 0.00 0.07 -0.73 0.42 0.00 0.00 0.00 179.25 179.02 1jh3 s ILE 72 N -1.74 0.02 0.00 0.00 1.09 -0.01 -4.96 121.20 115.60 1jh3 s ILE 72 Ca -0.05 0.03 0.00 0.00 -1.10 0.00 0.00 60.65 59.53 1jh3 s ILE 72 Cb -0.00 -0.05 0.00 0.00 -1.06 0.00 0.00 42.46 41.34 1jh3 s ILE 72 CO 0.13 0.03 0.00 0.18 -0.10 0.00 0.00 174.94 175.18 1jh3 n LEU 73 N 3.32 0.00 0.00 2.97 4.77 -1.26 -3.19 117.00 123.61 1jh3 n LEU 73 Ca -0.16 0.00 -0.17 0.00 -0.03 0.00 0.00 56.01 55.66 1jh3 n LEU 73 Cb 0.58 0.00 0.01 0.00 -2.33 0.00 0.00 43.42 41.68 1jh3 n LEU 73 CO 0.25 0.00 0.11 0.35 -1.33 0.00 0.00 177.39 176.77 1jh3 n THR 74 N 0.00 0.00 0.16 -5.08 -2.24 -1.22 -4.17 114.28 101.73 1jh3 n THR 74 Ca 0.00 -1.45 -0.14 0.00 -2.27 0.00 0.00 64.05 60.20 1jh3 n THR 74 Cb 0.00 -0.32 -0.06 0.00 -2.10 0.00 0.00 70.33 67.84 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 0.56 -0.52 0.00 6.98 0.00 -1.89 -1.67 119.26 122.72 1jh3 h ALA 75 Ca -0.22 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.62 1jh3 h ALA 75 Cb 0.87 0.39 0.00 0.00 0.00 0.00 0.00 17.79 19.05 1jh3 h ALA 75 CO 0.34 -0.83 0.00 -0.85 0.00 0.00 0.00 179.25 177.91 1jh3 n GLU 76 N -5.38 0.32 0.07 0.00 -0.00 -1.26 -0.44 120.64 113.94 1jh3 n GLU 76 Ca -0.08 0.10 0.04 0.00 -0.00 0.00 0.00 57.16 57.21 1jh3 n GLU 76 Cb 0.29 -1.50 -0.04 0.00 -0.00 0.00 0.00 31.44 30.19 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 -1.84 2.76 -1.73 -3.44 115.15 110.90 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 0.11 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.07 1jh3 h HIS 77 CO 0.00 0.39 -0.36 -2.13 -1.30 0.00 0.00 177.93 174.53 1jh3 n ARG 78 N -2.88 0.19 -1.88 5.26 0.00 -0.19 -4.87 116.66 112.29 1jh3 n ARG 78 Ca -0.05 0.07 -0.16 0.00 -0.00 0.00 0.00 57.85 57.71 1jh3 n ARG 78 Cb 0.74 -0.76 0.09 0.00 0.00 0.00 0.00 32.46 32.52 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 -3.33 0.00 0.28 6.15 -0.00 0.41 -4.96 117.00 115.55 1jh3 n LEU 79 Ca -0.05 -1.40 0.17 0.00 -0.00 0.00 0.00 56.01 54.74 1jh3 n LEU 79 Cb 0.18 -0.48 0.85 0.00 -0.00 0.00 0.00 43.42 43.98 1jh3 n LEU 79 CO 0.07 -0.88 1.14 1.05 -0.00 0.00 0.00 177.39 178.78 1jh3 h GLU 80 N 0.00 0.00 0.00 1.47 4.11 -1.88 -3.37 114.58 114.91 1jh3 h GLU 80 Ca -0.24 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.19 1jh3 h GLU 80 Cb 0.84 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.09 1jh3 h GLU 80 CO 0.24 0.00 0.00 0.41 0.07 0.00 0.00 179.01 179.73 1jh3 n GLY 81 N -1.27 1.28 2.00 1.06 0.00 -1.26 -4.74 105.19 102.27 1jh3 n GLY 81 Ca -0.00 -0.55 0.00 0.00 0.00 0.00 0.00 46.02 45.47 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 -1.62 1.61 1.74 -1.26 -4.81 116.66 112.32 1jh3 n ARG 82 Ca 0.00 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 1jh3 n ARG 82 Cb 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.44 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 -2.80 0.00 -3.69 -1.55 3.72 -1.26 -3.91 117.46 107.96 1jh3 n PHE 83 Ca 0.00 0.00 -0.10 0.00 -0.05 0.00 0.00 57.45 57.30 1jh3 n PHE 83 Cb 0.00 0.00 -0.10 0.00 -0.94 0.00 0.00 39.48 38.44 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 -1.11 -0.02 0.13 4.37 2.01 0.56 -4.24 115.64 117.33 1jh3 s THR 84 Ca 0.00 0.08 -0.28 0.00 0.31 0.00 0.00 61.69 61.80 1jh3 s THR 84 Cb 0.00 -0.64 -0.07 0.00 0.01 0.00 0.00 72.50 71.81 1jh3 s THR 84 CO 0.00 0.03 0.88 -0.69 -0.69 0.00 0.00 174.62 174.15 1jh3 s VAL 85 N 1.32 4.44 -0.39 3.82 1.01 -1.26 -1.51 120.40 127.83 1jh3 s VAL 85 Ca -0.09 1.91 0.02 0.00 0.00 0.00 0.00 61.98 63.82 1jh3 s VAL 85 Cb -0.08 -4.25 0.12 0.00 0.00 0.00 0.00 36.38 32.17 1jh3 s VAL 85 CO -0.12 0.40 0.16 -0.63 0.00 0.00 0.00 175.10 174.91 1jh3 s ILE 86 N -0.44 1.53 -1.11 2.22 -1.09 0.03 -0.78 121.20 121.56 1jh3 s ILE 86 Ca 0.42 -2.24 -0.15 0.00 -2.23 0.00 0.00 60.65 56.46 1jh3 s ILE 86 Cb -0.23 -2.11 0.17 0.00 -1.58 0.00 0.00 42.46 38.72 1jh3 s ILE 86 CO 0.28 -0.76 1.28 -0.60 -1.23 0.00 0.00 174.94 173.91 1jh3 s ARG 87 N 0.78 3.95 -0.75 2.79 3.52 -0.24 -0.25 118.95 128.75 1jh3 s ARG 87 Ca 0.14 -2.43 -0.27 0.00 -0.13 0.00 0.00 55.73 53.04 1jh3 s ARG 87 Cb -0.21 -4.94 0.03 0.00 -1.56 0.00 0.00 34.95 28.26 1jh3 s ARG 87 CO -0.09 -1.69 1.36 0.50 -0.81 0.00 0.00 175.30 174.57 1jh3 s ARG 88 N 1.48 3.16 0.94 5.12 6.06 -0.30 -1.02 118.95 134.39 1jh3 s ARG 88 Ca 0.37 -0.22 -0.12 0.00 -2.50 0.00 0.00 55.73 53.26 1jh3 s ARG 88 Cb -0.04 -4.30 0.05 0.00 0.06 0.00 0.00 34.95 30.72 1jh3 s ARG 88 CO -0.04 -2.22 0.54 0.41 -2.50 0.00 0.00 175.30 171.49 1jh3 n GLY 89 N 5.54 -1.70 4.90 8.12 0.00 0.99 -2.13 105.19 120.91 1jh3 n GLY 89 Ca 0.07 -0.73 0.00 0.00 0.00 0.00 0.00 46.02 45.36 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 -2.11 0.00 0.00 1.61 4.81 -1.26 -4.80 118.16 116.41 1jh3 n LYS 90 Ca 0.08 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.52 1jh3 n LYS 90 Cb 0.53 -0.03 0.00 0.00 0.02 0.00 0.00 35.03 35.55 1jh3 n LYS 90 CO 0.00 0.00 0.00 1.17 1.17 0.00 0.00 177.40 179.74 1jh3 n LYS 91 N 0.00 2.86 0.00 1.64 3.00 -0.90 -5.15 118.16 119.60 1jh3 n LYS 91 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.31 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 3.89 -3.14 1.64 3.00 -1.01 -4.76 118.16 117.79 1jh3 n LYS 92 Ca 0.00 0.00 -0.45 0.00 -0.00 0.00 0.00 58.31 57.86 1jh3 n LYS 92 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 35.03 35.00 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 1.14 3.29 0.74 5.64 1.51 -1.25 -1.15 117.35 127.27 1jh3 s TYR 93 Ca 0.00 -1.43 -0.11 0.00 -1.01 0.00 0.00 57.07 54.51 1jh3 s TYR 93 Cb 0.00 -4.02 0.03 0.00 -0.11 0.00 0.00 41.96 37.87 1jh3 s TYR 93 CO 0.00 -1.24 1.10 0.71 -1.11 0.00 0.00 175.55 175.01 1jh3 s TYR 94 N 1.82 3.16 -0.07 2.71 1.51 0.65 -4.68 117.35 122.44 1jh3 s TYR 94 Ca 0.19 1.06 -0.00 0.00 -1.01 0.00 0.00 57.07 57.31 1jh3 s TYR 94 Cb -0.14 -3.11 0.02 0.00 -0.11 0.00 0.00 41.96 38.62 1jh3 s TYR 94 CO -0.03 -1.39 -0.04 -1.17 -1.11 0.00 0.00 175.55 171.81 1jh3 s LEU 95 N -5.49 1.06 -0.10 -1.29 0.20 -1.22 -0.79 118.68 111.05 1jh3 s LEU 95 Ca 0.59 -0.17 0.03 0.00 0.69 0.00 0.00 54.13 55.27 1jh3 s LEU 95 Cb -0.12 -0.58 -0.01 0.00 -0.43 0.00 0.00 46.19 45.05 1jh3 s LEU 95 CO 0.52 -0.11 -0.18 -0.63 -0.29 0.00 0.00 176.35 175.66 1jh3 s ILE 96 N 1.46 2.65 0.37 6.68 -1.09 -0.57 -1.12 121.20 129.58 1jh3 s ILE 96 Ca -0.02 -0.83 0.07 0.00 -2.23 0.00 0.00 60.65 57.64 1jh3 s ILE 96 Cb -0.13 -2.06 -0.02 0.00 -1.58 0.00 0.00 42.46 38.67 1jh3 s ILE 96 CO -0.04 0.55 0.24 0.00 -1.23 0.00 0.00 174.94 174.46 1jh3 s ARG 97 N 0.08 1.87 0.35 2.79 1.70 0.12 -0.32 118.95 125.54 1jh3 s ARG 97 Ca -0.08 -2.12 0.09 0.00 -0.47 0.00 0.00 55.73 53.16 1jh3 s ARG 97 Cb -0.15 0.01 -0.06 0.00 -0.57 0.00 0.00 34.95 34.18 1jh3 s ARG 97 CO 0.05 -0.62 -0.05 1.52 -1.08 0.00 0.00 175.30 175.12 1jh3 s TYR 98 N -3.31 2.46 -2.00 5.89 -0.85 -1.25 -1.62 117.35 116.67 1jh3 s TYR 98 Ca 0.34 -0.48 0.11 0.00 -0.52 0.00 0.00 57.07 56.52 1jh3 s TYR 98 Cb 0.02 -1.44 0.67 0.00 0.38 0.00 0.00 41.96 41.59 1jh3 s TYR 98 CO 0.24 0.54 1.11 0.00 -1.52 0.00 0.00 175.55 175.91