#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 0.82 -4.76 0.00 7.94 -1.26 -5.09 117.00 114.65 1jh3 n LEU 2 Ca 0.00 0.14 -0.37 0.00 -1.11 0.00 0.00 56.01 54.67 1jh3 n LEU 2 Cb 0.00 -0.22 0.02 0.00 0.53 0.00 0.00 43.42 43.75 1jh3 n LEU 2 CO 0.00 -0.72 0.91 -0.36 -1.11 0.00 0.00 177.39 176.11 1jh3 s PHE 3 N -1.82 2.48 0.00 1.96 0.40 -1.26 -5.05 117.98 114.69 1jh3 s PHE 3 Ca 0.00 1.46 0.00 0.00 -0.60 0.00 0.00 56.93 57.79 1jh3 s PHE 3 Cb 0.00 -3.60 0.00 0.00 0.51 0.00 0.00 43.02 39.93 1jh3 s PHE 3 CO 0.00 -2.33 0.00 0.43 0.70 0.00 0.00 175.22 174.02 1jh3 n SER 4 N -0.99 -0.33 0.00 1.36 7.64 -1.26 -4.47 113.62 115.57 1jh3 n SER 4 Ca 0.10 -0.38 0.00 0.00 1.01 0.00 0.00 58.87 59.60 1jh3 n SER 4 Cb 0.47 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.67 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 3.49 1.67 3.86 0.23 0.00 -1.26 -4.94 105.19 108.23 1jh3 n GLY 5 Ca 0.00 -0.08 -0.30 0.00 0.00 0.00 0.00 46.02 45.64 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 0.00 5.07 -1.12 1.61 1.01 -1.26 -4.90 116.67 117.09 1jh3 s ASP 6 Ca 0.00 1.16 -0.22 0.00 0.71 0.00 0.00 52.55 54.20 1jh3 s ASP 6 Cb 0.00 -1.91 -0.08 0.00 1.01 0.00 0.00 42.92 41.94 1jh3 s ASP 6 CO 0.00 -1.58 1.92 2.30 0.21 0.00 0.00 175.17 178.01 1jh3 n ILE 7 N -3.16 2.18 0.65 0.77 -0.00 -1.26 -4.69 119.36 113.84 1jh3 n ILE 7 Ca 0.07 -2.19 0.09 0.00 -0.00 0.00 0.00 62.75 60.73 1jh3 n ILE 7 Cb 0.57 -2.23 0.41 0.00 -0.00 0.00 0.00 39.64 38.38 1jh3 n ILE 7 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 1jh3 n ALA 8 N 12.02 1.87 0.16 -1.28 0.00 -1.26 -1.67 120.51 130.35 1jh3 n ALA 8 Ca 0.47 -0.06 0.05 0.00 0.00 0.00 0.00 53.44 53.89 1jh3 n ALA 8 Cb 0.45 -1.31 0.14 0.00 0.00 0.00 0.00 19.45 18.73 1jh3 n ALA 8 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.50 176.59 1jh3 h ASN 9 N 0.00 0.00 -2.94 0.00 2.35 -2.01 -3.35 115.58 109.63 1jh3 h ASN 9 Ca 0.00 0.00 -0.80 0.00 -0.55 0.00 0.00 56.30 54.95 1jh3 h ASN 9 Cb 0.33 0.00 -0.27 0.00 0.05 0.00 0.00 38.32 38.43 1jh3 h ASN 9 CO 0.00 0.42 0.82 0.18 -1.65 0.00 0.00 177.43 177.19 1jh3 n LEU 10 N -3.28 6.19 -4.88 1.61 7.99 -0.67 -4.85 117.00 119.11 1jh3 n LEU 10 Ca 0.02 -5.11 -0.29 0.00 -0.01 0.00 0.00 56.01 50.62 1jh3 n LEU 10 Cb 0.65 -1.35 0.13 0.00 -0.11 0.00 0.00 43.42 42.74 1jh3 n LEU 10 CO 0.39 1.56 0.80 0.42 -1.51 0.00 0.00 177.39 179.04 1jh3 s THR 11 N -2.06 1.99 0.01 -5.08 -4.23 -1.26 -4.83 115.64 100.19 1jh3 s THR 11 Ca 0.32 0.00 -0.26 0.00 -1.18 0.00 0.00 61.69 60.57 1jh3 s THR 11 Cb 0.01 -2.95 -0.16 0.00 1.34 0.00 0.00 72.50 70.74 1jh3 s THR 11 CO 0.05 0.00 1.20 0.00 -0.54 0.00 0.00 174.62 175.33 1jh3 h ALA 12 N -1.34 -0.68 0.00 3.99 0.00 -1.95 0.23 119.26 119.52 1jh3 h ALA 12 Ca -0.46 -0.19 -0.01 0.00 0.00 0.00 0.00 54.91 54.24 1jh3 h ALA 12 Cb 1.30 0.26 -0.00 0.00 0.00 0.00 0.00 17.79 19.35 1jh3 h ALA 12 CO 0.56 -0.73 -0.06 0.00 0.00 0.00 0.00 179.25 179.03 1jh3 h ALA 13 N -0.69 1.10 0.16 0.00 0.00 -1.98 0.71 119.26 118.56 1jh3 h ALA 13 Ca -0.07 -0.05 -0.31 0.00 0.00 0.00 0.00 54.91 54.47 1jh3 h ALA 13 Cb 0.61 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.40 1jh3 h ALA 13 CO 0.11 0.07 -1.50 1.49 0.00 0.00 0.00 179.25 179.42 1jh3 h GLU 14 N 0.00 0.34 -0.26 0.00 4.57 -1.87 -1.71 114.58 115.66 1jh3 h GLU 14 Ca -0.00 -0.58 -0.06 0.00 -1.18 0.00 0.00 59.36 57.53 1jh3 h GLU 14 Cb 0.34 0.22 -0.01 0.00 -0.16 0.00 0.00 28.75 29.14 1jh3 h GLU 14 CO 0.01 1.24 -0.08 0.82 -1.18 0.00 0.00 179.01 179.82 1jh3 h ILE 15 N 0.09 1.29 0.54 2.32 2.04 -0.25 0.15 117.51 123.69 1jh3 h ILE 15 Ca -0.24 -1.11 -0.02 0.00 1.00 0.00 0.00 64.86 64.49 1jh3 h ILE 15 Cb 2.06 1.49 -0.02 0.00 -0.74 0.00 0.00 36.82 39.60 1jh3 h ILE 15 CO 0.20 0.35 -0.49 -0.33 0.00 0.00 0.00 178.15 177.88 1jh3 h GLU 16 N 0.25 -0.98 0.00 2.37 5.08 -0.85 0.14 114.58 120.58 1jh3 h GLU 16 Ca 0.06 0.07 -0.00 0.00 -1.00 0.00 0.00 59.36 58.49 1jh3 h GLU 16 Cb 0.56 0.22 -0.00 0.00 0.50 0.00 0.00 28.75 30.03 1jh3 h GLU 16 CO 0.03 -0.65 -0.01 0.37 -1.00 0.00 0.00 179.01 177.74 1jh3 h GLN 17 N -1.01 0.00 -0.44 2.33 4.15 -1.41 0.84 115.11 119.57 1jh3 h GLN 17 Ca -0.07 0.00 -0.12 0.00 0.77 0.00 0.00 58.65 59.23 1jh3 h GLN 17 Cb 0.87 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.54 1jh3 h GLN 17 CO -0.03 0.01 -0.19 0.78 -1.93 0.00 0.00 178.83 177.47 1jh3 h GLY 18 N 3.16 0.94 -0.06 2.39 0.00 -0.22 -3.36 103.07 105.93 1jh3 h GLY 18 Ca -0.00 -0.80 0.00 0.00 0.00 0.00 0.00 47.33 46.53 1jh3 h GLY 18 CO 0.00 0.73 -0.03 0.69 0.00 0.00 0.00 176.54 177.93 1jh3 n PHE 19 N -4.12 0.00 0.00 5.60 3.72 0.43 -4.73 117.46 118.37 1jh3 n PHE 19 Ca 0.00 -0.39 0.00 0.00 -0.05 0.00 0.00 57.45 57.01 1jh3 n PHE 19 Cb 0.43 -0.05 0.00 0.00 -0.94 0.00 0.00 39.48 38.92 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 -0.45 0.00 0.09 -1.08 5.02 0.27 -2.54 118.16 119.47 1jh3 n LYS 20 Ca 0.02 0.00 -0.14 0.00 -2.02 0.00 0.00 58.31 56.17 1jh3 n LYS 20 Cb 0.39 -1.14 -0.09 0.00 -0.02 0.00 0.00 35.03 34.16 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 0.00 0.42 -1.89 4.39 1.82 -1.87 -3.46 116.42 115.83 1jh3 h ASP 21 Ca 0.00 -0.40 -0.58 0.00 -0.39 0.00 0.00 57.03 55.66 1jh3 h ASP 21 Cb 0.00 -0.13 -0.10 0.00 0.68 0.00 0.00 39.33 39.77 1jh3 h ASP 21 CO 0.00 1.26 -0.60 0.68 -1.61 0.00 0.00 179.24 178.97 1jh3 s VAL 22 N -2.91 2.64 1.22 2.25 -7.23 -1.05 -5.13 120.40 110.20 1jh3 s VAL 22 Ca -0.04 -1.92 -0.19 0.00 -1.81 0.00 0.00 61.98 58.01 1jh3 s VAL 22 Cb 0.08 -2.83 0.29 0.00 0.56 0.00 0.00 36.38 34.48 1jh3 s VAL 22 CO 0.87 -0.18 1.09 -2.16 -0.31 0.00 0.00 175.10 174.41 1jh3 s PRO 23 N -3.74 -1.36 0.40 4.82 0.04 -1.26 -4.90 135.00 128.99 1jh3 s PRO 23 Ca 0.35 -0.04 0.00 0.00 0.04 0.00 0.00 61.00 61.36 1jh3 s PRO 23 Cb 0.00 -1.58 -0.00 0.00 0.04 0.00 0.00 34.50 32.96 1jh3 s PRO 23 CO 0.20 -3.81 0.01 -1.13 0.04 0.00 0.00 177.00 172.31 1jh3 n SER 24 N -4.83 2.96 -4.01 6.66 3.41 -1.26 -3.79 113.62 112.76 1jh3 n SER 24 Ca 0.13 -2.76 -0.08 0.00 -0.26 0.00 0.00 58.87 55.90 1jh3 n SER 24 Cb 0.59 0.32 -0.09 0.00 -0.26 0.00 0.00 64.21 64.78 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 -2.48 0.43 -0.06 7.33 5.36 0.25 -4.91 117.98 123.90 1jh3 s PHE 25 Ca 0.01 -0.90 -0.04 0.00 -0.96 0.00 0.00 56.93 55.04 1jh3 s PHE 25 Cb 0.00 -0.27 0.02 0.00 -0.34 0.00 0.00 43.02 42.44 1jh3 s PHE 25 CO 0.01 -0.47 0.15 0.54 -1.46 0.00 0.00 175.22 173.98 1jh3 s VAL 26 N -3.92 -0.02 0.52 3.12 0.11 -1.26 -0.64 120.40 118.32 1jh3 s VAL 26 Ca 0.09 0.06 0.01 0.00 -2.93 0.00 0.00 61.98 59.22 1jh3 s VAL 26 Cb 0.07 -0.22 -0.00 0.00 -1.53 0.00 0.00 36.38 34.69 1jh3 s VAL 26 CO -0.08 0.03 0.05 -1.38 -3.33 0.00 0.00 175.10 170.38 1jh3 s HIS 27 N 0.48 1.79 -1.05 1.54 -3.43 -0.63 -4.90 115.29 109.08 1jh3 s HIS 27 Ca -0.03 -0.96 -0.05 0.00 -0.80 0.00 0.00 55.06 53.21 1jh3 s HIS 27 Cb -0.05 -1.63 0.09 0.00 -1.43 0.00 0.00 32.58 29.55 1jh3 s HIS 27 CO -0.02 0.13 2.54 -1.91 -2.00 0.00 0.00 174.74 173.48 1jh3 n GLU 28 N -1.35 3.90 0.00 -0.38 2.13 -1.26 0.13 120.64 123.81 1jh3 n GLU 28 Ca -0.18 -3.05 0.00 0.00 0.66 0.00 0.00 57.16 54.59 1jh3 n GLU 28 Cb 0.67 -2.48 0.00 0.00 0.27 0.00 0.00 31.44 29.89 1jh3 n GLU 28 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1jh3 n GLY 29 N 1.55 0.94 0.21 8.31 0.00 -1.26 -4.92 105.19 110.02 1jh3 n GLY 29 Ca 0.59 -0.81 0.00 0.00 0.00 0.00 0.00 46.02 45.80 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 -1.71 3.72 -0.02 0.00 -1.26 -4.92 105.19 101.00 1jh3 n GLY 30 Ca 0.00 -1.00 -0.42 0.00 0.00 0.00 0.00 46.02 44.60 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 -0.11 4.00 -3.73 1.61 5.68 -1.26 -4.81 116.55 117.93 1jh3 n ASP 31 Ca 0.00 1.07 -0.13 0.00 -0.50 0.00 0.00 54.79 55.23 1jh3 n ASP 31 Cb 0.00 -1.58 -0.10 0.00 -1.14 0.00 0.00 41.12 38.30 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 1.07 0.00 0.51 2.12 1.01 -1.26 -4.95 120.40 118.90 1jh3 s VAL 32 Ca 0.74 -0.01 -0.18 0.00 0.00 0.00 0.00 61.98 62.54 1jh3 s VAL 32 Cb -0.50 -0.60 -0.08 0.00 0.00 0.00 0.00 36.38 35.20 1jh3 s VAL 32 CO 0.34 -0.00 1.01 -2.16 0.00 0.00 0.00 175.10 174.28 1jh3 s PRO 33 N 0.20 3.83 0.48 2.72 0.04 -1.26 -3.70 135.00 137.30 1jh3 s PRO 33 Ca -0.00 1.12 0.30 0.00 0.04 0.00 0.00 61.00 62.46 1jh3 s PRO 33 Cb -0.03 -2.11 1.38 0.00 0.04 0.00 0.00 34.50 33.78 1jh3 s PRO 33 CO 0.01 -0.38 1.75 1.37 0.04 0.00 0.00 177.00 179.79 1jh3 h LEU 34 N 1.13 0.20 -0.59 -3.56 -0.00 -1.77 0.02 115.31 110.72 1jh3 h LEU 34 Ca -0.48 0.05 0.00 0.00 -0.00 0.00 0.00 57.88 57.45 1jh3 h LEU 34 Cb 1.20 0.02 0.00 0.00 -0.00 0.00 0.00 40.66 41.88 1jh3 h LEU 34 CO 0.60 0.01 0.00 1.62 -0.00 0.00 0.00 178.44 180.66 1jh3 h VAL 35 N 0.16 0.00 0.00 0.15 3.04 -1.91 -0.99 116.25 116.69 1jh3 h VAL 35 Ca 0.63 -0.35 -0.29 0.00 -1.01 0.00 0.00 66.70 65.68 1jh3 h VAL 35 Cb 2.12 1.19 -0.05 0.00 -2.01 0.00 0.00 31.29 32.54 1jh3 h VAL 35 CO -0.17 0.00 -2.08 -0.62 -1.01 0.00 0.00 177.57 173.69 1jh3 n GLU 36 N -2.38 0.46 0.12 4.17 -0.58 -0.10 -4.21 120.64 118.11 1jh3 n GLU 36 Ca 0.03 0.12 -0.02 0.00 -0.42 0.00 0.00 57.16 56.87 1jh3 n GLU 36 Cb 0.30 -1.34 0.18 0.00 -0.57 0.00 0.00 31.44 30.01 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 -0.15 0.13 0.00 -4.62 8.10 -1.31 -0.09 115.31 117.38 1jh3 h LEU 37 Ca -0.44 -0.07 -0.16 0.00 0.11 0.00 0.00 57.88 57.32 1jh3 h LEU 37 Cb 1.61 -0.04 -0.02 0.00 -0.44 0.00 0.00 40.66 41.77 1jh3 h LEU 37 CO -0.11 0.66 -0.83 0.17 -4.11 0.00 0.00 178.44 174.21 1jh3 h LEU 38 N 0.09 0.00 -0.03 0.17 -0.00 -1.41 0.30 115.31 114.43 1jh3 h LEU 38 Ca -0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 57.88 57.83 1jh3 h LEU 38 Cb 1.00 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.67 1jh3 h LEU 38 CO 0.08 0.72 -0.18 0.58 -0.00 0.00 0.00 178.44 179.64 1jh3 h VAL 39 N 0.00 1.49 -0.29 0.15 2.07 -1.67 0.14 116.25 118.13 1jh3 h VAL 39 Ca -0.04 -1.70 -0.08 0.00 0.82 0.00 0.00 66.70 65.70 1jh3 h VAL 39 Cb 1.58 2.52 -0.02 0.00 -1.52 0.00 0.00 31.29 33.85 1jh3 h VAL 39 CO 0.09 0.47 -0.17 -1.28 0.02 0.00 0.00 177.57 176.70 1jh3 h SER 40 N -0.43 0.51 1.33 0.57 0.87 -1.03 -2.56 113.55 112.81 1jh3 h SER 40 Ca -0.01 -0.15 0.00 0.00 -1.23 0.00 0.00 61.79 60.40 1jh3 h SER 40 Cb 0.85 -0.14 0.00 0.00 -0.44 0.00 0.00 62.40 62.68 1jh3 h SER 40 CO 0.04 0.70 0.00 0.00 -0.53 0.00 0.00 176.83 177.03 1jh3 n ALA 41 N -2.48 2.19 -0.94 6.23 0.00 0.11 -4.90 120.51 120.72 1jh3 n ALA 41 Ca 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 53.44 53.43 1jh3 n ALA 41 Cb 0.36 -1.46 0.00 0.00 0.00 0.00 0.00 19.45 18.35 1jh3 n ALA 41 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1jh3 n GLY 42 N 1.13 1.04 0.11 0.00 0.00 -0.01 -4.74 105.19 102.73 1jh3 n GLY 42 Ca 0.05 -0.49 -0.18 0.00 0.00 0.00 0.00 46.02 45.40 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 1.55 -1.43 -0.61 5.03 -1.07 -3.44 117.51 117.54 1jh3 h ILE 43 Ca 0.00 -2.30 -0.04 0.00 -0.12 0.00 0.00 64.86 62.40 1jh3 h ILE 43 Cb 0.42 3.03 -0.25 0.00 -3.03 0.00 0.00 36.82 36.98 1jh3 h ILE 43 CO 0.00 0.64 -0.39 -0.44 -0.68 0.00 0.00 178.15 177.28 1jh3 s SER 44 N -6.68 -0.58 0.23 1.72 0.01 -1.20 -5.02 113.70 102.18 1jh3 s SER 44 Ca -0.15 0.43 0.25 0.00 1.31 0.00 0.00 55.95 57.80 1jh3 s SER 44 Cb 0.01 1.63 0.66 0.00 0.21 0.00 0.00 66.02 68.53 1jh3 s SER 44 CO 0.79 -0.29 1.67 1.55 0.41 0.00 0.00 173.24 177.37 1jh3 h PRO 45 N 8.09 0.00 -5.65 12.44 0.13 -1.85 -3.36 132.00 141.79 1jh3 h PRO 45 Ca -0.18 0.00 -0.63 0.00 -0.87 0.00 0.00 66.00 64.32 1jh3 h PRO 45 Cb 1.16 0.00 -0.13 0.00 0.13 0.00 0.00 31.00 32.15 1jh3 h PRO 45 CO 0.26 0.00 0.44 -1.12 -0.23 0.00 0.00 178.00 177.35 1jh3 s SER 46 N -4.73 6.32 0.47 1.44 0.01 -1.26 -4.92 113.70 111.03 1jh3 s SER 46 Ca 0.09 -0.47 0.23 0.00 1.31 0.00 0.00 55.95 57.11 1jh3 s SER 46 Cb 0.11 -2.40 1.26 0.00 0.21 0.00 0.00 66.02 65.20 1jh3 s SER 46 CO 0.63 -1.14 1.89 0.50 0.41 0.00 0.00 173.24 175.53 1jh3 h LYS 47 N 9.23 0.21 0.45 12.44 1.63 -1.98 0.38 116.57 138.93 1jh3 h LYS 47 Ca -0.26 -0.01 -0.02 0.00 -0.85 0.00 0.00 60.65 59.50 1jh3 h LYS 47 Cb 1.08 -0.05 0.00 0.00 -0.60 0.00 0.00 32.23 32.67 1jh3 h LYS 47 CO 1.06 0.14 -0.22 -0.09 -3.45 0.00 0.00 179.45 176.89 1jh3 h ARG 48 N 0.22 -0.58 -0.30 1.90 1.12 -1.96 -1.32 114.38 113.46 1jh3 h ARG 48 Ca 0.42 0.04 0.03 0.00 -1.11 0.00 0.00 59.98 59.36 1jh3 h ARG 48 Cb 1.31 0.13 -0.03 0.00 -0.01 0.00 0.00 29.97 31.37 1jh3 h ARG 48 CO -0.09 -0.36 0.10 0.37 -3.11 0.00 0.00 179.97 176.87 1jh3 h GLN 49 N -0.66 0.22 -0.21 0.20 5.75 -0.75 -1.47 115.11 118.18 1jh3 h GLN 49 Ca -0.06 -0.01 0.03 0.00 -0.15 0.00 0.00 58.65 58.46 1jh3 h GLN 49 Cb 0.49 -0.05 -0.06 0.00 1.07 0.00 0.00 27.48 28.93 1jh3 h GLN 49 CO 0.10 0.14 -0.46 0.00 -2.65 0.00 0.00 178.83 175.96 1jh3 h ALA 50 N 1.19 -0.78 0.00 3.38 0.00 -0.74 0.38 119.26 122.70 1jh3 h ALA 50 Ca 0.13 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 1jh3 h ALA 50 Cb 0.11 1.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.89 1jh3 h ALA 50 CO -0.14 -0.97 -0.08 0.00 0.00 0.00 0.00 179.25 178.06 1jh3 h ARG 51 N -0.43 0.00 0.22 0.00 3.08 -0.77 0.52 114.38 117.01 1jh3 h ARG 51 Ca 0.04 0.00 -0.31 0.00 0.07 0.00 0.00 59.98 59.78 1jh3 h ARG 51 Cb 0.54 0.00 0.04 0.00 0.08 0.00 0.00 29.97 30.63 1jh3 h ARG 51 CO -0.43 0.08 -1.35 1.49 -1.07 0.00 0.00 179.97 178.69 1jh3 h GLU 52 N 0.00 0.52 0.00 0.04 4.81 -0.51 0.12 114.58 119.56 1jh3 h GLU 52 Ca -0.00 -0.86 0.00 0.00 -0.13 0.00 0.00 59.36 58.37 1jh3 h GLU 52 Cb 0.20 0.32 0.00 0.00 0.63 0.00 0.00 28.75 29.90 1jh3 h GLU 52 CO 0.01 1.41 0.00 -0.25 -0.73 0.00 0.00 179.01 179.45 1jh3 n ASP 53 N -3.79 0.49 -0.04 1.04 9.92 0.13 -0.46 116.55 123.84 1jh3 n ASP 53 Ca -0.16 0.69 -0.02 0.00 -0.53 0.00 0.00 54.79 54.77 1jh3 n ASP 53 Cb 1.05 -0.77 -0.01 0.00 -0.64 0.00 0.00 41.12 40.75 1jh3 n ASP 53 CO 0.00 0.00 0.00 0.40 0.13 0.00 0.00 177.20 177.73 1jh3 h ILE 54 N 0.00 0.00 0.00 0.53 2.04 -1.00 -3.41 117.51 115.67 1jh3 h ILE 54 Ca 0.00 -0.54 0.00 0.00 1.00 0.00 0.00 64.86 65.32 1jh3 h ILE 54 Cb 0.10 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.18 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 -3.53 0.04 -2.84 2.37 6.02 0.03 -4.35 117.38 115.11 1jh3 n GLN 55 Ca -0.03 0.49 -0.41 0.00 -0.01 0.00 0.00 57.00 57.04 1jh3 n GLN 55 Cb 0.13 -1.62 -0.04 0.00 1.02 0.00 0.00 30.24 29.73 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 -3.28 7.26 0.00 1.08 0.02 0.39 -4.91 114.94 115.50 1jh3 s ASN 56 Ca 0.01 1.52 0.00 0.00 -1.02 0.00 0.00 52.86 53.37 1jh3 s ASN 56 Cb 0.03 -2.52 0.00 0.00 0.02 0.00 0.00 41.25 38.79 1jh3 s ASN 56 CO 0.10 -0.15 0.93 0.61 0.02 0.00 0.00 177.10 178.61 1jh3 n GLY 57 N 2.78 1.46 0.12 0.66 0.00 -1.26 -1.60 105.19 107.34 1jh3 n GLY 57 Ca 0.02 0.00 0.02 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 1.34 2.48 -3.01 4.61 0.00 -1.26 -4.84 120.51 119.83 1jh3 n ALA 58 Ca 0.00 -0.46 -0.44 0.00 0.00 0.00 0.00 53.44 52.53 1jh3 n ALA 58 Cb 0.29 -0.11 -0.03 0.00 0.00 0.00 0.00 19.45 19.59 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 -0.43 4.85 -0.71 0.00 -1.16 -0.63 -0.30 121.20 122.82 1jh3 s ILE 59 Ca 0.04 -1.55 -0.27 0.00 -0.51 0.00 0.00 60.65 58.36 1jh3 s ILE 59 Cb 0.03 -4.69 0.03 0.00 0.61 0.00 0.00 42.46 38.45 1jh3 s ILE 59 CO 0.05 -1.38 1.24 -0.31 -2.81 0.00 0.00 174.94 171.74 1jh3 s TYR 60 N 2.39 2.35 -0.03 3.50 1.51 -0.21 -1.70 117.35 125.16 1jh3 s TYR 60 Ca 0.27 -0.03 -0.30 0.00 -1.01 0.00 0.00 57.07 56.00 1jh3 s TYR 60 Cb -0.09 -4.59 -0.03 0.00 -0.11 0.00 0.00 41.96 37.15 1jh3 s TYR 60 CO -0.06 -1.98 0.98 0.08 -1.11 0.00 0.00 175.55 173.46 1jh3 s VAL 61 N 5.50 4.85 0.00 0.71 1.01 0.76 -0.75 120.40 132.49 1jh3 s VAL 61 Ca 0.35 2.04 0.00 0.00 0.00 0.00 0.00 61.98 64.37 1jh3 s VAL 61 Cb -0.09 -4.31 0.00 0.00 0.00 0.00 0.00 36.38 31.98 1jh3 s VAL 61 CO 0.16 0.13 0.00 0.59 0.00 0.00 0.00 175.10 175.97 1jh3 n ASN 62 N 4.17 0.00 0.00 3.32 3.02 -0.03 -0.53 115.26 125.20 1jh3 n ASN 62 Ca 0.06 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.61 1jh3 n ASN 62 Cb 0.50 -1.45 0.00 0.00 -0.61 0.00 0.00 39.78 38.23 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 -2.00 1.02 3.10 7.41 0.00 -1.24 -4.99 105.19 108.49 1jh3 n GLY 63 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.42 2.81 -0.26 1.61 2.56 0.31 -4.96 118.70 120.34 1jh3 s GLU 64 Ca 0.00 -0.81 -0.28 0.00 0.00 0.00 0.00 54.97 53.88 1jh3 s GLU 64 Cb 0.00 -2.51 -0.05 0.00 2.00 0.00 0.00 34.13 33.57 1jh3 s GLU 64 CO 0.00 -0.24 2.26 -2.13 -0.56 0.00 0.00 175.26 174.59 1jh3 n ARG 65 N 4.64 1.82 -3.42 4.30 0.00 -1.26 -0.17 116.66 122.56 1jh3 n ARG 65 Ca -0.20 0.45 -0.27 0.00 -0.00 0.00 0.00 57.85 57.84 1jh3 n ARG 65 Cb 0.49 -3.27 -0.11 0.00 0.00 0.00 0.00 32.46 29.58 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 8.94 0.86 -0.22 6.15 1.43 -0.69 -4.92 118.68 130.22 1jh3 s LEU 66 Ca 1.01 -2.25 0.06 0.00 -1.03 0.00 0.00 54.13 51.92 1jh3 s LEU 66 Cb -0.31 -0.23 0.48 0.00 0.03 0.00 0.00 46.19 46.16 1jh3 s LEU 66 CO 0.34 -0.27 1.45 0.00 0.23 0.00 0.00 176.35 178.10 1jh3 n GLN 67 N 3.85 2.67 -4.01 1.70 -0.00 -1.26 -4.73 117.38 115.59 1jh3 n GLN 67 Ca 0.15 -1.99 -0.08 0.00 -0.00 0.00 0.00 57.00 55.07 1jh3 n GLN 67 Cb 0.40 -1.88 -0.10 0.00 -0.00 0.00 0.00 30.24 28.66 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 -0.49 0.33 0.18 2.61 2.15 -1.26 -4.12 116.67 116.07 1jh3 s ASP 68 Ca 0.36 -0.70 -0.12 0.00 0.43 0.00 0.00 52.55 52.52 1jh3 s ASP 68 Cb 0.29 0.16 0.10 0.00 -0.30 0.00 0.00 42.92 43.17 1jh3 s ASP 68 CO 0.09 -0.45 1.80 1.62 -0.17 0.00 0.00 175.17 178.05 1jh3 h VAL 69 N 3.89 1.20 0.00 1.11 3.04 -1.93 -1.10 116.25 122.45 1jh3 h VAL 69 Ca -0.33 -0.50 0.00 0.00 -1.01 0.00 0.00 66.70 64.86 1jh3 h VAL 69 Cb 1.18 0.37 0.00 0.00 -2.01 0.00 0.00 31.29 30.83 1jh3 h VAL 69 CO 0.52 0.22 0.00 0.61 -1.01 0.00 0.00 177.57 177.91 1jh3 n GLY 70 N -1.06 -0.92 0.12 3.17 0.00 -1.26 -2.62 105.19 102.62 1jh3 n GLY 70 Ca 0.05 -0.04 -0.23 0.00 0.00 0.00 0.00 46.02 45.80 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 -1.49 0.87 -3.32 4.61 0.00 -0.53 -5.00 120.51 115.65 1jh3 n ALA 71 Ca 0.03 -0.60 -0.13 0.00 0.00 0.00 0.00 53.44 52.74 1jh3 n ALA 71 Cb 0.14 -0.49 -0.15 0.00 0.00 0.00 0.00 19.45 18.95 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 -2.43 -0.03 0.00 0.00 1.09 -0.53 -4.88 121.20 114.42 1jh3 s ILE 72 Ca -0.29 0.11 0.00 0.00 -1.10 0.00 0.00 60.65 59.37 1jh3 s ILE 72 Cb 0.07 -0.05 0.00 0.00 -1.06 0.00 0.00 42.46 41.42 1jh3 s ILE 72 CO 0.62 0.04 0.00 0.18 -0.10 0.00 0.00 174.94 175.68 1jh3 n LEU 73 N 3.63 0.00 0.00 2.97 4.77 -1.26 -3.29 117.00 123.82 1jh3 n LEU 73 Ca -0.20 0.00 -0.15 0.00 -0.03 0.00 0.00 56.01 55.63 1jh3 n LEU 73 Cb 0.55 0.00 0.06 0.00 -2.33 0.00 0.00 43.42 41.70 1jh3 n LEU 73 CO 0.24 0.00 0.31 0.35 -1.33 0.00 0.00 177.39 176.96 1jh3 n THR 74 N 0.00 0.00 -0.18 -5.08 -2.24 -1.24 -4.48 114.28 101.05 1jh3 n THR 74 Ca 0.00 -1.35 -0.03 0.00 -2.27 0.00 0.00 64.05 60.40 1jh3 n THR 74 Cb 0.00 -0.75 0.17 0.00 -2.10 0.00 0.00 70.33 67.65 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 -0.00 1.20 0.00 6.98 0.00 -1.91 -1.62 119.26 123.90 1jh3 h ALA 75 Ca -0.21 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.51 1jh3 h ALA 75 Cb 0.91 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 18.45 1jh3 h ALA 75 CO 0.28 0.57 0.00 1.05 0.00 0.00 0.00 179.25 181.15 1jh3 h GLU 76 N 0.91 0.00 0.00 0.00 4.11 -1.86 0.03 114.58 117.77 1jh3 h GLU 76 Ca 0.21 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.64 1jh3 h GLU 76 Cb 0.23 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.48 1jh3 h GLU 76 CO -0.01 0.00 -0.10 1.25 0.07 0.00 0.00 179.01 180.22 1jh3 h HIS 77 N 0.00 0.00 0.00 2.06 2.76 -1.68 -3.41 115.15 114.89 1jh3 h HIS 77 Ca 0.00 0.00 -0.01 0.00 -2.20 0.00 0.00 60.37 58.16 1jh3 h HIS 77 Cb 0.51 0.00 -0.00 0.00 1.55 0.00 0.00 27.41 29.47 1jh3 h HIS 77 CO 0.00 0.00 -0.44 -2.13 -1.30 0.00 0.00 177.93 174.06 1jh3 n ARG 78 N -2.43 0.21 -0.85 5.26 3.00 -0.66 -4.81 116.66 116.38 1jh3 n ARG 78 Ca 0.05 0.08 -0.04 0.00 -0.00 0.00 0.00 57.85 57.94 1jh3 n ARG 78 Cb 0.46 -0.87 0.02 0.00 0.00 0.00 0.00 32.46 32.07 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 -3.86 0.00 0.00 6.15 4.77 -0.09 -4.72 117.00 119.25 1jh3 n LEU 79 Ca -0.06 -0.32 0.00 0.00 -0.03 0.00 0.00 56.01 55.60 1jh3 n LEU 79 Cb 0.22 -0.11 0.00 0.00 -2.33 0.00 0.00 43.42 41.21 1jh3 n LEU 79 CO 0.08 -0.58 0.38 -1.84 -1.33 0.00 0.00 177.39 174.09 1jh3 n GLU 80 N -1.30 0.00 -0.39 3.23 0.28 -1.26 -4.32 120.64 116.88 1jh3 n GLU 80 Ca 0.03 0.21 0.00 0.00 -0.16 0.00 0.00 57.16 57.24 1jh3 n GLU 80 Cb 0.09 -1.60 0.00 0.00 1.43 0.00 0.00 31.44 31.36 1jh3 n GLU 80 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1jh3 n GLY 81 N -1.15 0.35 1.91 -1.84 0.00 -1.24 -4.88 105.19 98.35 1jh3 n GLY 81 Ca 0.00 -0.51 0.00 0.00 0.00 0.00 0.00 46.02 45.51 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 -0.13 0.00 -1.14 1.61 3.00 -1.26 -4.87 116.66 113.86 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 -0.03 0.00 0.00 0.00 0.00 0.00 32.46 32.43 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 -3.14 -0.77 -3.64 -1.55 3.72 -1.26 -4.82 117.46 106.00 1jh3 n PHE 83 Ca 0.00 0.00 -0.14 0.00 -0.05 0.00 0.00 57.45 57.26 1jh3 n PHE 83 Cb 0.00 0.00 -0.07 0.00 -0.94 0.00 0.00 39.48 38.47 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 -2.80 0.04 0.14 4.37 2.01 0.14 -4.54 115.64 114.99 1jh3 s THR 84 Ca 0.00 -0.32 0.09 0.00 0.31 0.00 0.00 61.69 61.77 1jh3 s THR 84 Cb 0.00 -0.89 -0.04 0.00 0.01 0.00 0.00 72.50 71.58 1jh3 s THR 84 CO 0.00 -0.17 -0.15 0.54 -0.69 0.00 0.00 174.62 174.14 1jh3 s VAL 85 N -1.94 2.95 -0.34 3.82 0.11 -1.26 -0.94 120.40 122.80 1jh3 s VAL 85 Ca -0.08 -1.56 -0.00 0.00 -2.93 0.00 0.00 61.98 57.41 1jh3 s VAL 85 Cb -0.02 -2.39 0.11 0.00 -1.53 0.00 0.00 36.38 32.55 1jh3 s VAL 85 CO 0.02 0.03 0.14 -0.63 -3.33 0.00 0.00 175.10 171.33 1jh3 s ILE 86 N -1.33 0.85 -0.96 7.04 -1.09 0.49 -0.85 121.20 125.35 1jh3 s ILE 86 Ca 0.20 -1.65 -0.14 0.00 -2.23 0.00 0.00 60.65 56.83 1jh3 s ILE 86 Cb -0.10 -1.63 0.20 0.00 -1.58 0.00 0.00 42.46 39.35 1jh3 s ILE 86 CO 0.12 -0.76 1.00 -0.13 -1.23 0.00 0.00 174.94 173.94 1jh3 s ARG 87 N 1.31 3.78 -0.46 2.79 0.52 0.07 -0.74 118.95 126.23 1jh3 s ARG 87 Ca 0.12 -2.47 -0.28 0.00 -0.52 0.00 0.00 55.73 52.59 1jh3 s ARG 87 Cb -0.19 -4.65 0.03 0.00 0.52 0.00 0.00 34.95 30.66 1jh3 s ARG 87 CO -0.18 -1.45 1.05 0.50 0.02 0.00 0.00 175.30 175.24 1jh3 s ARG 88 N 0.63 3.68 0.67 3.54 6.06 -0.56 -1.05 118.95 131.92 1jh3 s ARG 88 Ca 0.27 0.45 0.41 0.00 -2.50 0.00 0.00 55.73 54.36 1jh3 s ARG 88 Cb -0.08 -3.90 2.26 0.00 0.06 0.00 0.00 34.95 33.29 1jh3 s ARG 88 CO -0.08 -1.28 2.28 0.78 -2.50 0.00 0.00 175.30 174.50 1jh3 h GLY 89 N 10.87 0.00 2.00 8.12 0.00 -0.92 0.27 103.07 123.41 1jh3 h GLY 89 Ca -0.23 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.10 1jh3 h GLY 89 CO 1.08 0.00 0.00 1.17 0.00 0.00 0.00 176.54 178.79 1jh3 n LYS 90 N -3.06 0.08 0.00 4.80 3.00 -1.26 -4.89 118.16 116.81 1jh3 n LYS 90 Ca -0.03 0.26 0.00 0.00 -0.00 0.00 0.00 58.31 58.55 1jh3 n LYS 90 Cb 0.14 -1.63 0.00 0.00 0.00 0.00 0.00 35.03 33.54 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 -1.77 0.00 0.00 1.64 3.00 0.96 -5.19 118.16 116.80 1jh3 n LYS 91 Ca 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.35 1jh3 n LYS 91 Cb 0.23 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.26 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 3.80 -3.73 1.64 3.00 -1.24 -4.67 118.16 116.96 1jh3 n LYS 92 Ca 0.00 0.00 -0.28 0.00 -0.00 0.00 0.00 58.31 58.03 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 0.66 0.00 0.00 0.00 177.40 178.06 1jh3 n TYR 93 N 0.00 2.99 -1.78 5.64 4.01 -1.25 -1.50 117.16 125.28 1jh3 n TYR 93 Ca 0.00 -4.19 -0.30 0.00 -0.16 0.00 0.00 57.90 53.25 1jh3 n TYR 93 Cb 0.00 -0.54 0.07 0.00 -0.31 0.00 0.00 39.34 38.55 1jh3 n TYR 93 CO 0.00 0.00 0.00 0.71 -0.46 0.00 0.00 176.86 177.11 1jh3 s TYR 94 N -1.62 3.11 -0.08 -0.72 2.02 0.08 -4.65 117.35 115.50 1jh3 s TYR 94 Ca 0.29 1.04 0.02 0.00 -0.37 0.00 0.00 57.07 58.05 1jh3 s TYR 94 Cb 0.02 -3.14 0.01 0.00 -0.40 0.00 0.00 41.96 38.45 1jh3 s TYR 94 CO -0.13 -1.46 -0.12 -1.17 -1.57 0.00 0.00 175.55 171.10 1jh3 s LEU 95 N -5.53 1.59 -0.04 -1.29 0.20 -1.25 -0.38 118.68 111.98 1jh3 s LEU 95 Ca 0.60 -0.31 0.04 0.00 0.69 0.00 0.00 54.13 55.15 1jh3 s LEU 95 Cb -0.12 -0.85 -0.00 0.00 -0.43 0.00 0.00 46.19 44.79 1jh3 s LEU 95 CO 0.52 0.01 -0.16 -0.63 -0.29 0.00 0.00 176.35 175.80 1jh3 s ILE 96 N 0.84 1.32 0.23 6.68 1.09 -0.12 -0.58 121.20 130.66 1jh3 s ILE 96 Ca -0.11 -0.66 0.05 0.00 -1.10 0.00 0.00 60.65 58.83 1jh3 s ILE 96 Cb -0.15 -1.13 -0.02 0.00 -1.06 0.00 0.00 42.46 40.09 1jh3 s ILE 96 CO 0.02 0.38 0.18 -1.14 -0.10 0.00 0.00 174.94 174.28 1jh3 n ARG 97 N 3.14 0.31 -4.36 2.79 0.63 0.19 -0.68 116.66 118.68 1jh3 n ARG 97 Ca -0.18 -2.27 -0.24 0.00 -0.92 0.00 0.00 57.85 54.25 1jh3 n ARG 97 Cb 0.53 1.81 -0.08 0.00 0.45 0.00 0.00 32.46 35.17 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 -2.89 2.54 -2.00 -0.14 -0.85 -1.26 -1.61 117.35 111.13 1jh3 s TYR 98 Ca 0.26 -0.30 0.15 0.00 -0.52 0.00 0.00 57.07 56.66 1jh3 s TYR 98 Cb 0.01 -1.19 0.88 0.00 0.38 0.00 0.00 41.96 42.04 1jh3 s TYR 98 CO 0.18 0.62 1.29 0.00 -1.52 0.00 0.00 175.55 176.13