#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jns h LYS 2 N 0.00 1.24 -4.13 0.00 1.79 -1.89 -3.45 116.57 110.13 1jns h LYS 2 Ca 0.00 -0.16 -0.13 0.00 -2.18 0.00 0.00 60.65 58.19 1jns h LYS 2 Cb 0.00 -0.24 -0.14 0.00 -1.58 0.00 0.00 32.23 30.27 1jns h LYS 2 CO 0.00 0.92 -0.52 0.95 -1.08 0.00 0.00 179.45 179.72 1jns s THR 3 N -5.80 0.13 0.03 -0.16 -4.23 -1.26 -4.16 115.64 100.19 1jns s THR 3 Ca -0.13 -1.61 -0.14 0.00 -1.18 0.00 0.00 61.69 58.63 1jns s THR 3 Cb 0.17 -1.71 0.02 0.00 1.34 0.00 0.00 72.50 72.32 1jns s THR 3 CO 0.83 -0.61 0.31 0.00 -0.54 0.00 0.00 174.62 174.61 1jns s ALA 4 N -3.96 -0.72 -0.15 3.99 0.00 -0.72 -0.60 121.76 119.60 1jns s ALA 4 Ca 0.14 0.10 -0.13 0.00 0.00 0.00 0.00 51.96 52.07 1jns s ALA 4 Cb 0.06 0.26 -0.05 0.00 0.00 0.00 0.00 23.12 23.39 1jns s ALA 4 CO -0.04 -0.37 0.27 0.00 0.00 0.00 0.00 175.76 175.61 1jns s ALA 5 N -2.23 3.63 -0.13 0.00 0.00 -0.83 -1.79 121.76 120.41 1jns s ALA 5 Ca -0.07 -0.48 -0.05 0.00 0.00 0.00 0.00 51.96 51.36 1jns s ALA 5 Cb -0.02 -2.34 0.06 0.00 0.00 0.00 0.00 23.12 20.83 1jns s ALA 5 CO -0.01 0.16 0.28 0.00 0.00 0.00 0.00 175.76 176.19 1jns s ALA 6 N 0.24 -0.62 -0.05 0.00 0.00 -0.81 -1.25 121.76 119.28 1jns s ALA 6 Ca 0.16 1.02 -0.10 0.00 0.00 0.00 0.00 51.96 53.04 1jns s ALA 6 Cb -0.13 -0.95 -0.05 0.00 0.00 0.00 0.00 23.12 21.99 1jns s ALA 6 CO 0.04 -0.53 0.26 -0.51 0.00 0.00 0.00 175.76 175.02 1jns s LEU 7 N 2.13 4.41 -0.05 0.00 1.02 -0.89 -3.63 118.68 121.67 1jns s LEU 7 Ca -0.02 0.66 0.01 0.00 0.02 0.00 0.00 54.13 54.80 1jns s LEU 7 Cb -0.11 -2.40 0.02 0.00 0.02 0.00 0.00 46.19 43.72 1jns s LEU 7 CO -0.09 0.34 -0.04 -1.00 0.02 0.00 0.00 176.35 175.58 1jns s HIS 8 N -1.12 0.74 -0.15 0.29 3.76 0.95 -1.54 115.29 118.22 1jns s HIS 8 Ca 0.21 -0.21 -0.03 0.00 -0.15 0.00 0.00 55.06 54.89 1jns s HIS 8 Cb -0.14 -0.68 -0.03 0.00 1.11 0.00 0.00 32.58 32.84 1jns s HIS 8 CO 0.10 -0.21 -0.05 0.42 -0.85 0.00 0.00 174.74 174.14 1jns s ILE 9 N 1.07 3.74 -0.29 0.60 1.01 -0.94 -3.37 121.20 123.02 1jns s ILE 9 Ca -0.09 -0.41 -0.10 0.00 0.00 0.00 0.00 60.65 60.05 1jns s ILE 9 Cb -0.14 -2.63 -0.03 0.00 0.01 0.00 0.00 42.46 39.67 1jns s ILE 9 CO -0.01 0.50 0.17 -0.22 0.00 0.00 0.00 174.94 175.38 1jns s LEU 10 N 0.35 4.01 -0.21 2.97 0.20 -1.26 -2.13 118.68 122.61 1jns s LEU 10 Ca -0.05 -0.19 -0.09 0.00 0.69 0.00 0.00 54.13 54.49 1jns s LEU 10 Cb -0.14 -2.07 -0.05 0.00 -0.43 0.00 0.00 46.19 43.50 1jns s LEU 10 CO 0.03 -0.10 0.12 -0.69 -0.29 0.00 0.00 176.35 175.42 1jns s VAL 11 N 1.71 5.14 0.15 1.68 1.01 -0.20 -4.89 120.40 124.99 1jns s VAL 11 Ca 0.06 0.10 -0.11 0.00 0.00 0.00 0.00 61.98 62.03 1jns s VAL 11 Cb -0.16 -3.36 -0.03 0.00 0.00 0.00 0.00 36.38 32.83 1jns s VAL 11 CO 0.09 0.40 1.50 0.11 0.00 0.00 0.00 175.10 177.20 1jns h LYS 12 N 7.14 0.97 -5.05 2.72 1.57 -1.89 -1.81 116.57 120.21 1jns h LYS 12 Ca -0.38 -0.48 -0.35 0.00 -1.87 0.00 0.00 60.65 57.57 1jns h LYS 12 Cb 1.16 0.00 -0.20 0.00 0.08 0.00 0.00 32.23 33.28 1jns h LYS 12 CO 0.69 1.14 -0.75 -1.83 -0.57 0.00 0.00 179.45 178.13 1jns s GLU 13 N -4.49 0.78 0.26 3.15 -1.05 -1.26 -4.82 118.70 111.28 1jns s GLU 13 Ca -0.11 -1.01 -0.04 0.00 -0.15 0.00 0.00 54.97 53.66 1jns s GLU 13 Cb 0.11 -0.62 0.32 0.00 -0.44 0.00 0.00 34.13 33.51 1jns s GLU 13 CO 0.88 0.12 1.92 0.93 0.95 0.00 0.00 175.26 180.05 1jns h GLU 14 N 4.02 1.25 -0.74 -4.83 5.08 -1.99 -2.71 114.58 114.66 1jns h GLU 14 Ca -0.38 -0.08 0.14 0.00 -1.00 0.00 0.00 59.36 58.04 1jns h GLU 14 Cb 1.19 -0.28 -0.10 0.00 0.50 0.00 0.00 28.75 30.06 1jns h GLU 14 CO 0.45 0.83 0.28 -0.22 -1.00 0.00 0.00 179.01 179.35 1jns h LYS 15 N 1.29 0.40 -0.45 2.33 3.64 -1.99 0.72 116.57 122.53 1jns h LYS 15 Ca 0.39 -0.02 -0.15 0.00 -1.27 0.00 0.00 60.65 59.60 1jns h LYS 15 Cb -0.04 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 31.68 1jns h LYS 15 CO -0.11 0.27 -0.29 1.25 -2.27 0.00 0.00 179.45 178.30 1jns h LEU 16 N 0.42 1.03 -0.57 5.20 6.46 -1.92 -2.21 115.31 123.72 1jns h LEU 16 Ca 0.41 -0.43 0.01 0.00 -0.12 0.00 0.00 57.88 57.75 1jns h LEU 16 Cb 0.62 -0.29 -0.03 0.00 -0.73 0.00 0.00 40.66 40.24 1jns h LEU 16 CO -0.41 1.23 0.37 0.00 -0.62 0.00 0.00 178.44 179.01 1jns h ALA 17 N 0.83 0.72 -0.46 1.25 0.00 -0.54 0.16 119.26 121.22 1jns h ALA 17 Ca 0.09 -0.04 0.02 0.00 0.00 0.00 0.00 54.91 54.98 1jns h ALA 17 Cb 0.88 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 18.42 1jns h ALA 17 CO 0.08 0.15 0.27 1.25 0.00 0.00 0.00 179.25 181.00 1jns h LEU 18 N 0.76 0.44 -0.79 0.00 6.46 0.48 0.18 115.31 122.84 1jns h LEU 18 Ca 0.21 0.00 0.01 0.00 -0.12 0.00 0.00 57.88 57.98 1jns h LEU 18 Cb -0.08 -0.09 -0.04 0.00 -0.73 0.00 0.00 40.66 39.73 1jns h LEU 18 CO -0.05 0.31 0.52 -0.78 -0.62 0.00 0.00 178.44 177.82 1jns h ASP 19 N 0.54 0.90 -0.39 1.25 1.82 -0.83 -2.51 116.42 117.21 1jns h ASP 19 Ca 0.18 -0.02 -0.07 0.00 -0.39 0.00 0.00 57.03 56.73 1jns h ASP 19 Cb 0.02 -0.23 -0.01 0.00 0.68 0.00 0.00 39.33 39.79 1jns h ASP 19 CO -0.08 0.66 -0.02 0.17 -1.61 0.00 0.00 179.24 178.35 1jns h LEU 20 N 1.07 0.68 0.54 2.28 8.10 -0.10 0.16 115.31 128.03 1jns h LEU 20 Ca 0.29 -0.32 -0.02 0.00 0.11 0.00 0.00 57.88 57.94 1jns h LEU 20 Cb -0.12 -0.18 -0.02 0.00 -0.44 0.00 0.00 40.66 39.89 1jns h LEU 20 CO -0.06 0.84 -0.51 -0.07 -4.11 0.00 0.00 178.44 174.53 1jns h LEU 21 N 0.51 -1.39 -0.76 0.17 3.38 -0.31 -0.23 115.31 116.67 1jns h LEU 21 Ca 0.11 0.11 -0.06 0.00 0.09 0.00 0.00 57.88 58.13 1jns h LEU 21 Cb 0.50 0.45 -0.03 0.00 0.09 0.00 0.00 40.66 41.67 1jns h LEU 21 CO 0.02 -0.68 0.25 -0.33 0.09 0.00 0.00 178.44 177.79 1jns h GLU 22 N -1.04 1.18 0.00 1.13 5.08 -1.51 -2.76 114.58 116.66 1jns h GLU 22 Ca -0.07 -0.25 -0.00 0.00 -1.00 0.00 0.00 59.36 58.04 1jns h GLU 22 Cb 0.89 -0.17 -0.00 0.00 0.50 0.00 0.00 28.75 29.97 1jns h GLU 22 CO -0.05 0.99 -0.01 0.37 -1.00 0.00 0.00 179.01 179.32 1jns h GLN 23 N 1.13 0.00 -0.49 2.33 4.15 -0.30 0.16 115.11 122.10 1jns h GLN 23 Ca 0.25 0.00 -0.13 0.00 0.77 0.00 0.00 58.65 59.53 1jns h GLN 23 Cb 0.30 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 27.97 1jns h GLN 23 CO -0.01 0.01 -0.22 0.82 -1.93 0.00 0.00 178.83 177.50 1jns h ILE 24 N 0.00 1.27 0.67 2.39 2.04 -0.75 0.14 117.51 123.27 1jns h ILE 24 Ca -0.00 -1.38 -0.03 0.00 1.00 0.00 0.00 64.86 64.44 1jns h ILE 24 Cb 0.01 1.11 0.01 0.00 -0.74 0.00 0.00 36.82 37.21 1jns h ILE 24 CO 0.00 0.48 -0.32 0.50 0.00 0.00 0.00 178.15 178.81 1jns h LYS 25 N 0.87 -0.87 -0.32 2.37 3.64 -0.70 2.17 116.57 123.73 1jns h LYS 25 Ca 0.11 0.06 -0.02 0.00 -1.27 0.00 0.00 60.65 59.53 1jns h LYS 25 Cb 0.80 0.20 -0.02 0.00 -0.41 0.00 0.00 32.23 32.80 1jns h LYS 25 CO 0.07 -0.58 0.09 -2.95 -2.27 0.00 0.00 179.45 173.81 1jns h ASN 26 N -1.24 0.41 0.00 4.20 7.08 -1.08 -3.37 115.58 121.59 1jns h ASN 26 Ca -0.09 -0.05 0.00 0.00 -3.08 0.00 0.00 56.30 53.08 1jns h ASN 26 Cb 0.69 -0.11 0.00 0.00 -2.08 0.00 0.00 38.32 36.83 1jns h ASN 26 CO 0.15 0.41 -0.32 0.61 -2.08 0.00 0.00 177.43 176.20 1jns n GLY 27 N -1.16 -0.34 1.08 9.14 0.00 0.47 -5.08 105.19 109.29 1jns n GLY 27 Ca 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 46.02 45.93 1jns n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1jns n ALA 28 N -3.28 -2.16 -2.67 4.61 0.00 0.73 -4.97 120.51 112.77 1jns n ALA 28 Ca -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 53.44 53.36 1jns n ALA 28 Cb 0.17 0.00 0.04 0.00 0.00 0.00 0.00 19.45 19.65 1jns n ALA 28 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1jns s ASP 29 N 0.00 -0.21 0.12 0.00 2.15 -1.26 -5.03 116.67 112.44 1jns s ASP 29 Ca 0.00 -0.25 -0.19 0.00 0.43 0.00 0.00 52.55 52.54 1jns s ASP 29 Cb 0.00 0.28 -0.06 0.00 -0.30 0.00 0.00 42.92 42.84 1jns s ASP 29 CO 0.00 -0.01 1.78 -0.26 -0.17 0.00 0.00 175.17 176.51 1jns h PHE 30 N 4.15 0.28 0.03 -5.34 0.04 -1.99 -1.60 116.94 112.52 1jns h PHE 30 Ca -0.01 0.01 -0.00 0.00 2.80 0.00 0.00 57.97 60.77 1jns h PHE 30 Cb 1.17 -0.10 0.00 0.00 2.20 0.00 0.00 35.95 39.22 1jns h PHE 30 CO -0.09 0.18 -0.02 0.78 -0.60 0.00 0.00 178.31 178.57 1jns h GLY 31 N 0.30 -0.05 1.09 -1.45 0.00 -1.97 -1.83 103.07 99.16 1jns h GLY 31 Ca 0.08 0.02 -0.11 0.00 0.00 0.00 0.00 47.33 47.32 1jns h GLY 31 CO -0.02 -0.02 -0.04 1.70 0.00 0.00 0.00 176.54 178.16 1jns h LYS 32 N -0.05 1.07 -0.60 4.80 3.64 -1.93 -2.68 116.57 120.82 1jns h LYS 32 Ca -0.00 -0.36 -0.10 0.00 -1.27 0.00 0.00 60.65 58.91 1jns h LYS 32 Cb 0.04 -0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 31.75 1jns h LYS 32 CO 0.01 1.07 -0.01 -0.07 -2.27 0.00 0.00 179.45 178.17 1jns h LEU 33 N 0.96 1.05 0.00 5.20 3.38 -1.20 -2.23 115.31 122.47 1jns h LEU 33 Ca 0.16 -0.31 -0.00 0.00 0.09 0.00 0.00 57.88 57.82 1jns h LEU 33 Cb 0.61 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 41.08 1jns h LEU 33 CO 0.04 1.10 -0.00 0.00 0.09 0.00 0.00 178.44 179.67 1jns h ALA 34 N 0.98 -0.00 -0.01 1.53 0.00 -1.24 -1.77 119.26 118.75 1jns h ALA 34 Ca 0.17 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.08 1jns h ALA 34 Cb 0.57 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.36 1jns h ALA 34 CO 0.03 -0.50 0.00 -0.22 0.00 0.00 0.00 179.25 178.57 1jns h LYS 35 N -0.01 0.01 -0.18 0.00 3.64 -1.36 -0.62 116.57 118.05 1jns h LYS 35 Ca -0.00 -0.00 -0.08 0.00 -1.27 0.00 0.00 60.65 59.30 1jns h LYS 35 Cb 0.01 -0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 31.82 1jns h LYS 35 CO 0.00 0.01 -0.20 -0.22 -2.27 0.00 0.00 179.45 176.76 1jns h LYS 36 N 0.01 0.45 0.05 1.90 3.64 -1.34 -3.32 116.57 117.96 1jns h LYS 36 Ca 0.00 -0.25 -0.25 0.00 -1.27 0.00 0.00 60.65 58.89 1jns h LYS 36 Cb 0.00 0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 31.81 1jns h LYS 36 CO -0.00 0.82 -1.20 0.45 -2.27 0.00 0.00 179.45 177.25 1jns h HIS 37 N 0.10 0.19 -0.51 1.91 3.86 -1.36 -3.36 115.15 115.98 1jns h HIS 37 Ca 0.03 -0.14 0.00 0.00 -1.16 0.00 0.00 60.37 59.10 1jns h HIS 37 Cb 0.75 -0.01 -0.02 0.00 1.06 0.00 0.00 27.41 29.19 1jns h HIS 37 CO 0.08 1.12 0.33 1.03 0.86 0.00 0.00 177.93 181.36 1jns h SER 38 N 0.03 0.59 -3.41 2.45 0.87 -1.20 -3.45 113.55 109.43 1jns h SER 38 Ca -0.10 -0.02 -0.10 0.00 -1.23 0.00 0.00 61.79 60.34 1jns h SER 38 Cb 1.88 -0.15 -0.02 0.00 -0.44 0.00 0.00 62.40 63.67 1jns h SER 38 CO 0.15 0.44 -0.11 -0.38 -0.53 0.00 0.00 176.83 176.39 1jns n ILE 39 N -4.72 -0.14 -4.87 2.23 5.41 -1.25 -4.87 119.36 111.15 1jns n ILE 39 Ca 0.03 0.00 -0.31 0.00 1.00 0.00 0.00 62.75 63.47 1jns n ILE 39 Cb 0.03 -0.61 -0.14 0.00 -0.71 0.00 0.00 39.64 38.21 1jns n ILE 39 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1jns h PRO 41 N 4.89 0.00 -0.32 0.00 0.11 -2.02 1.98 132.00 136.63 1jns h PRO 41 Ca -0.46 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.65 1jns h PRO 41 Cb 1.15 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.26 1jns h PRO 41 CO 0.47 0.00 0.00 -1.13 -0.21 0.00 0.00 178.00 177.13 1jns n SER 42 N -2.90 4.21 0.09 -2.05 3.41 -1.26 -4.42 113.62 110.70 1jns n SER 42 Ca 0.01 -3.00 -0.06 0.00 -0.26 0.00 0.00 58.87 55.56 1jns n SER 42 Cb 0.62 -0.57 -0.03 0.00 -0.26 0.00 0.00 64.21 63.98 1jns n SER 42 CO 0.00 0.00 0.00 1.23 -0.16 0.00 0.00 175.04 176.11 1jns h GLY 43 N 2.19 -0.34 1.01 5.00 0.00 0.28 2.13 103.07 113.36 1jns h GLY 43 Ca 0.00 0.12 0.01 0.00 0.00 0.00 0.00 47.33 47.46 1jns h GLY 43 CO 0.27 -0.12 0.66 1.70 0.00 0.00 0.00 176.54 179.05 1jns h LYS 44 N -1.07 1.32 0.06 4.80 3.64 -1.80 1.32 116.57 124.83 1jns h LYS 44 Ca -0.03 -0.08 -0.37 0.00 -1.27 0.00 0.00 60.65 58.90 1jns h LYS 44 Cb 0.29 -0.30 -0.04 0.00 -0.41 0.00 0.00 32.23 31.77 1jns h LYS 44 CO 0.05 0.88 -2.10 -2.13 -2.27 0.00 0.00 179.45 173.88 1jns n ARG 45 N -4.38 0.68 0.22 1.90 3.00 -1.25 -3.67 116.66 113.17 1jns n ARG 45 Ca 0.12 0.27 0.09 0.00 -0.00 0.00 0.00 57.85 58.33 1jns n ARG 45 Cb 0.01 -1.64 0.47 0.00 0.00 0.00 0.00 32.46 31.31 1jns n ARG 45 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.63 178.41 1jns h GLY 46 N 0.89 0.00 1.10 5.14 0.00 0.34 0.21 103.07 110.75 1jns h GLY 46 Ca -0.49 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.84 1jns h GLY 46 CO -0.06 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.09 1jns n GLY 47 N 0.04 -0.77 2.68 4.60 0.00 0.45 -0.03 105.19 112.16 1jns n GLY 47 Ca -0.00 -0.14 -0.05 0.00 0.00 0.00 0.00 46.02 45.83 1jns n GLY 47 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1jns n ASP 48 N -1.05 -1.67 0.00 1.61 -0.08 0.26 -4.44 116.55 111.18 1jns n ASP 48 Ca 0.16 -2.10 0.09 0.00 -1.51 0.00 0.00 54.79 51.43 1jns n ASP 48 Cb 0.10 0.96 0.46 0.00 2.34 0.00 0.00 41.12 44.98 1jns n ASP 48 CO 0.00 0.00 0.00 0.18 0.12 0.00 0.00 177.20 177.50 1jns n LEU 49 N 1.58 0.00 0.00 -2.67 4.77 0.48 -4.74 117.00 116.42 1jns n LEU 49 Ca 0.03 0.33 0.00 0.00 -0.03 0.00 0.00 56.01 56.34 1jns n LEU 49 Cb 0.69 -0.33 0.00 0.00 -2.33 0.00 0.00 43.42 41.45 1jns n LEU 49 CO -0.10 -0.12 0.00 0.61 -1.33 0.00 0.00 177.39 176.45 1jns n GLY 50 N 0.33 2.28 3.16 -0.72 0.00 -1.26 -4.74 105.19 104.24 1jns n GLY 50 Ca 0.08 -0.41 -0.24 0.00 0.00 0.00 0.00 46.02 45.45 1jns n GLY 50 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1jns s GLU 51 N 0.00 1.37 0.20 1.61 2.12 -1.26 -1.92 118.70 120.82 1jns s GLU 51 Ca 0.00 -0.62 -0.04 0.00 0.36 0.00 0.00 54.97 54.68 1jns s GLU 51 Cb 0.00 -1.33 -0.03 0.00 0.26 0.00 0.00 34.13 33.03 1jns s GLU 51 CO 0.00 0.36 0.19 -0.59 -0.54 0.00 0.00 175.26 174.69 1jns s PHE 52 N -0.42 0.93 -0.12 5.30 -0.12 -0.74 -4.93 117.98 117.89 1jns s PHE 52 Ca 0.06 -1.20 -0.21 0.00 -0.05 0.00 0.00 56.93 55.53 1jns s PHE 52 Cb -0.07 -0.38 0.05 0.00 -0.63 0.00 0.00 43.02 41.99 1jns s PHE 52 CO -0.01 -0.70 0.52 -0.98 -0.05 0.00 0.00 175.22 174.01 1jns s ARG 53 N -4.11 0.75 -0.41 1.99 1.70 -1.26 -1.75 118.95 115.86 1jns s ARG 53 Ca 0.33 0.40 -0.02 0.00 -0.47 0.00 0.00 55.73 55.97 1jns s ARG 53 Cb 0.05 0.36 0.02 0.00 -0.57 0.00 0.00 34.95 34.81 1jns s ARG 53 CO 0.10 -0.17 0.04 0.00 -1.08 0.00 0.00 175.30 174.19 1jns n GLN 54 N 1.93 -0.97 0.00 3.89 10.64 -1.26 -4.52 117.38 127.10 1jns n GLN 54 Ca -0.17 0.03 0.00 0.00 -1.83 0.00 0.00 57.00 55.03 1jns n GLN 54 Cb 0.56 -0.97 0.00 0.00 -0.86 0.00 0.00 30.24 28.97 1jns n GLN 54 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.06 175.64 1jns n GLY 55 N -1.18 0.00 0.00 2.61 0.00 -1.26 -5.12 105.19 100.25 1jns n GLY 55 Ca -0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.97 1jns n GLY 55 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1jns n GLN 56 N 0.00 0.00 -0.52 1.61 0.00 -1.26 -5.16 117.38 112.04 1jns n GLN 56 Ca 0.00 0.00 0.07 0.00 0.00 0.00 0.00 57.00 57.07 1jns n GLN 56 Cb 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 30.24 30.22 1jns n GLN 56 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.06 175.73 1jns n MET 57 N 0.00 -1.05 -3.71 2.61 2.81 -1.26 -4.92 117.12 111.59 1jns n MET 57 Ca 0.00 0.69 -0.12 0.00 -1.81 0.00 0.00 57.70 56.47 1jns n MET 57 Cb 0.00 -1.29 -0.10 0.00 -0.71 0.00 0.00 33.22 31.12 1jns n MET 57 CO 0.00 0.00 0.00 0.54 1.51 0.00 0.00 175.97 178.02 1jns s VAL 58 N -0.89 -0.01 0.24 2.03 0.11 -1.26 -5.04 120.40 115.58 1jns s VAL 58 Ca 0.00 0.05 -0.05 0.00 -2.93 0.00 0.00 61.98 59.05 1jns s VAL 58 Cb 0.00 -0.60 0.37 0.00 -1.53 0.00 0.00 36.38 34.62 1jns s VAL 58 CO 0.00 0.02 1.28 -2.65 -3.33 0.00 0.00 175.10 170.42 1jns n PRO 59 N 3.59 -0.07 -0.33 1.54 -0.02 -1.26 0.13 135.00 138.57 1jns n PRO 59 Ca -0.18 1.27 -0.01 0.00 -2.02 0.00 0.00 63.50 62.56 1jns n PRO 59 Cb 0.56 -1.92 0.15 0.00 -0.02 0.00 0.00 33.50 32.27 1jns n PRO 59 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1jns h ALA 60 N 1.64 1.33 -0.79 3.55 0.00 -1.96 -2.33 119.26 120.70 1jns h ALA 60 Ca 0.42 -0.06 0.01 0.00 0.00 0.00 0.00 54.91 55.27 1jns h ALA 60 Cb 0.69 -0.38 -0.04 0.00 0.00 0.00 0.00 17.79 18.06 1jns h ALA 60 CO -0.83 0.62 0.53 0.35 0.00 0.00 0.00 179.25 179.91 1jns h PHE 61 N 1.27 1.00 -0.14 0.00 3.57 0.64 -2.10 116.94 121.17 1jns h PHE 61 Ca 0.34 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.87 1jns h PHE 61 Cb -0.15 -0.34 -0.01 0.00 2.79 0.00 0.00 35.95 38.25 1jns h PHE 61 CO -0.00 0.63 0.09 0.22 -2.23 0.00 0.00 178.31 177.02 1jns h ASP 62 N 1.07 0.16 0.11 0.41 1.82 -1.17 0.35 116.42 119.18 1jns h ASP 62 Ca 0.29 -0.00 -0.01 0.00 -0.39 0.00 0.00 57.03 56.92 1jns h ASP 62 Cb -0.12 -0.04 0.00 0.00 0.68 0.00 0.00 39.33 39.85 1jns h ASP 62 CO -0.06 0.12 -0.06 0.50 -1.61 0.00 0.00 179.24 178.13 1jns h LYS 63 N 0.19 -0.15 -0.11 0.28 1.63 -1.46 -1.97 116.57 114.99 1jns h LYS 63 Ca 0.05 0.01 -0.05 0.00 -0.85 0.00 0.00 60.65 59.81 1jns h LYS 63 Cb -0.02 0.03 -0.00 0.00 -0.60 0.00 0.00 32.23 31.64 1jns h LYS 63 CO -0.01 -0.10 -0.13 -0.24 -3.45 0.00 0.00 179.45 175.52 1jns h VAL 64 N -0.16 1.37 -0.54 2.00 3.04 -1.15 1.62 116.25 122.43 1jns h VAL 64 Ca -0.02 -1.33 0.16 0.00 -1.01 0.00 0.00 66.70 64.50 1jns h VAL 64 Cb 0.12 2.00 -0.02 0.00 -2.01 0.00 0.00 31.29 31.38 1jns h VAL 64 CO 0.03 0.38 0.42 1.62 -1.01 0.00 0.00 177.57 179.01 1jns h VAL 65 N -0.13 0.62 0.00 1.51 3.04 -0.35 0.94 116.25 121.88 1jns h VAL 65 Ca 0.01 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.70 1jns h VAL 65 Cb 0.67 0.70 0.00 0.00 -2.01 0.00 0.00 31.29 30.65 1jns h VAL 65 CO 0.03 0.00 -0.82 0.33 -1.01 0.00 0.00 177.57 176.10 1jns n PHE 66 N -4.19 0.02 -0.01 3.17 -0.00 -0.74 -4.53 117.46 111.18 1jns n PHE 66 Ca 0.10 0.01 -0.00 0.00 -0.00 0.00 0.00 57.45 57.55 1jns n PHE 66 Cb 0.64 -0.14 -0.00 0.00 -0.00 0.00 0.00 39.48 39.98 1jns n PHE 66 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.76 177.21 1jns n SER 67 N -1.55 0.14 -4.70 -2.13 2.88 0.55 -4.87 113.62 103.94 1jns n SER 67 Ca 0.04 0.25 -0.39 0.00 -1.33 0.00 0.00 58.87 57.45 1jns n SER 67 Cb 0.35 -0.53 -0.06 0.00 -0.75 0.00 0.00 64.21 63.22 1jns n SER 67 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1jns n PRO 69 N 4.17 -0.64 -0.40 0.00 -0.02 -1.26 -4.44 135.00 132.40 1jns n PRO 69 Ca -0.05 -0.13 -0.29 0.00 -2.02 0.00 0.00 63.50 61.01 1jns n PRO 69 Cb 0.51 -2.27 0.26 0.00 -0.02 0.00 0.00 33.50 31.98 1jns n PRO 69 CO 0.00 0.00 0.00 1.55 1.98 0.00 0.00 175.50 179.03 1jns n VAL 70 N -4.23 0.00 -1.55 -1.45 3.14 -1.26 -2.74 118.33 110.24 1jns n VAL 70 Ca 0.10 -0.30 -0.19 0.00 -2.96 0.00 0.00 64.34 60.99 1jns n VAL 70 Cb 0.53 -0.94 -0.08 0.00 -1.06 0.00 0.00 33.84 32.29 1jns n VAL 70 CO 0.00 0.00 0.00 0.18 -6.46 0.00 0.00 176.83 170.55 1jns n LEU 71 N -4.81 -1.36 -3.39 6.55 4.32 -0.68 -4.88 117.00 112.75 1jns n LEU 71 Ca 0.06 0.47 -0.27 0.00 -0.02 0.00 0.00 56.01 56.25 1jns n LEU 71 Cb 0.56 -2.71 -0.10 0.00 -1.62 0.00 0.00 43.42 39.54 1jns n LEU 71 CO 0.50 -1.03 -0.32 -0.70 -1.22 0.00 0.00 177.39 174.63 1jns s GLU 72 N -3.61 0.87 0.13 3.23 2.12 -1.11 -5.04 118.70 115.28 1jns s GLU 72 Ca 0.00 -2.03 -0.35 0.00 0.36 0.00 0.00 54.97 52.95 1jns s GLU 72 Cb 0.00 -1.39 -0.16 0.00 0.26 0.00 0.00 34.13 32.84 1jns s GLU 72 CO 0.00 -1.37 1.29 -2.30 -0.54 0.00 0.00 175.26 172.33 1jns n PRO 73 N 2.96 1.24 -4.36 4.30 -0.02 -1.26 -4.70 135.00 133.16 1jns n PRO 73 Ca 0.28 0.44 -0.19 0.00 -2.02 0.00 0.00 63.50 62.02 1jns n PRO 73 Cb 0.47 -2.04 -0.15 0.00 -0.02 0.00 0.00 33.50 31.76 1jns n PRO 73 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1jns s THR 74 N 0.23 0.71 -5.00 3.45 2.01 -0.74 -4.99 115.64 111.30 1jns s THR 74 Ca 0.79 -0.37 0.00 0.00 0.31 0.00 0.00 61.69 62.43 1jns s THR 74 Cb -0.89 -0.60 0.00 0.00 0.01 0.00 0.00 72.50 71.02 1jns s THR 74 CO 0.48 0.21 0.00 0.61 -0.69 0.00 0.00 174.62 175.23 1jns n GLY 75 N 2.97 0.17 3.75 4.40 0.00 -1.26 -1.34 105.19 113.87 1jns n GLY 75 Ca -0.15 -1.74 -0.41 0.00 0.00 0.00 0.00 46.02 43.73 1jns n GLY 75 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1jns s PRO 76 N -1.75 4.62 0.24 1.61 0.04 -1.26 -4.98 135.00 133.52 1jns s PRO 76 Ca 0.00 1.74 0.00 0.00 0.04 0.00 0.00 61.00 62.78 1jns s PRO 76 Cb 0.00 -3.24 -0.04 0.00 0.04 0.00 0.00 34.50 31.26 1jns s PRO 76 CO 0.00 0.15 0.43 -1.17 0.04 0.00 0.00 177.00 176.44 1jns s LEU 77 N -0.81 4.19 -0.18 -3.56 2.96 0.34 -4.79 118.68 116.83 1jns s LEU 77 Ca 0.47 0.38 -0.25 0.00 -0.22 0.00 0.00 54.13 54.52 1jns s LEU 77 Cb -0.30 -3.17 -0.01 0.00 0.50 0.00 0.00 46.19 43.20 1jns s LEU 77 CO 0.37 -0.10 0.80 -2.28 -1.32 0.00 0.00 176.35 173.82 1jns s HIS 78 N -1.98 3.40 0.13 5.38 5.65 -1.26 -0.38 115.29 126.23 1jns s HIS 78 Ca 0.38 1.20 -0.03 0.00 0.25 0.00 0.00 55.06 56.87 1jns s HIS 78 Cb -0.10 -2.99 -0.03 0.00 -1.18 0.00 0.00 32.58 28.27 1jns s HIS 78 CO 0.30 -0.25 0.10 -0.08 -0.65 0.00 0.00 174.74 174.16 1jns s THR 79 N 2.19 0.10 0.48 0.89 -1.32 -0.40 -4.92 115.64 112.65 1jns s THR 79 Ca 0.37 -1.80 0.13 0.00 -1.21 0.00 0.00 61.69 59.18 1jns s THR 79 Cb -0.16 -1.96 0.27 0.00 -1.51 0.00 0.00 72.50 69.13 1jns s THR 79 CO 0.12 -0.47 2.11 0.06 -2.21 0.00 0.00 174.62 174.23 1jns h GLN 80 N 2.82 0.22 0.00 7.08 3.07 -2.03 -1.50 115.11 124.77 1jns h GLN 80 Ca -0.34 -0.01 0.00 0.00 0.09 0.00 0.00 58.65 58.38 1jns h GLN 80 Cb 1.20 -0.05 0.00 0.00 0.08 0.00 0.00 27.48 28.71 1jns h GLN 80 CO 0.57 0.14 0.00 1.19 0.09 0.00 0.00 178.83 180.83 1jns n PHE 81 N -4.51 0.00 0.00 0.06 3.72 -1.26 -4.99 117.46 110.47 1jns n PHE 81 Ca -0.00 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.40 1jns n PHE 81 Cb 0.08 -0.40 0.00 0.00 -0.94 0.00 0.00 39.48 38.22 1jns n PHE 81 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1jns n GLY 82 N 0.83 0.51 3.45 1.37 0.00 -0.56 -4.86 105.19 105.92 1jns n GLY 82 Ca 0.08 -1.47 -0.36 0.00 0.00 0.00 0.00 46.02 44.28 1jns n GLY 82 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1jns s TYR 83 N -3.49 3.07 -0.26 1.61 2.02 -0.68 -1.28 117.35 118.33 1jns s TYR 83 Ca 0.00 -0.45 -0.12 0.00 -0.37 0.00 0.00 57.07 56.14 1jns s TYR 83 Cb 0.00 -2.16 -0.05 0.00 -0.40 0.00 0.00 41.96 39.35 1jns s TYR 83 CO 0.00 -0.30 0.21 -1.01 -1.57 0.00 0.00 175.55 172.89 1jns s HIS 84 N 1.30 3.26 -0.23 2.71 3.76 0.49 -1.03 115.29 125.55 1jns s HIS 84 Ca 0.04 0.21 -0.06 0.00 -0.15 0.00 0.00 55.06 55.11 1jns s HIS 84 Cb -0.15 -2.38 -0.02 0.00 1.11 0.00 0.00 32.58 31.14 1jns s HIS 84 CO 0.02 -0.09 0.03 -1.50 -0.85 0.00 0.00 174.74 172.35 1jns s ILE 85 N 1.57 4.07 -0.13 0.60 2.07 -0.91 0.13 121.20 128.60 1jns s ILE 85 Ca 0.09 -0.26 -0.00 0.00 -1.41 0.00 0.00 60.65 59.07 1jns s ILE 85 Cb -0.15 -2.88 -0.01 0.00 0.13 0.00 0.00 42.46 39.55 1jns s ILE 85 CO 0.09 0.38 -0.13 -0.63 -1.91 0.00 0.00 174.94 172.74 1jns s ILE 86 N 1.38 3.05 -0.21 2.00 1.01 -0.45 -2.20 121.20 125.77 1jns s ILE 86 Ca 0.05 -0.66 -0.12 0.00 0.00 0.00 0.00 60.65 59.91 1jns s ILE 86 Cb -0.15 -2.28 -0.05 0.00 0.01 0.00 0.00 42.46 40.00 1jns s ILE 86 CO 0.02 0.52 0.23 -0.75 0.00 0.00 0.00 174.94 174.97 1jns s LYS 87 N 0.34 4.14 -0.13 2.79 2.20 -0.59 -1.78 119.74 126.71 1jns s LYS 87 Ca -0.11 -0.09 -0.04 0.00 -0.36 0.00 0.00 55.97 55.37 1jns s LYS 87 Cb -0.16 -3.50 -0.03 0.00 -1.51 0.00 0.00 37.83 32.62 1jns s LYS 87 CO 0.06 0.10 0.01 0.08 -0.36 0.00 0.00 175.35 175.23 1jns s VAL 88 N 0.93 4.35 0.07 4.02 1.01 -1.26 -2.09 120.40 127.43 1jns s VAL 88 Ca 0.12 -0.21 -0.01 0.00 0.00 0.00 0.00 61.98 61.87 1jns s VAL 88 Cb -0.13 -2.88 -0.04 0.00 0.00 0.00 0.00 36.38 33.33 1jns s VAL 88 CO 0.04 0.54 -0.00 -0.76 0.00 0.00 0.00 175.10 174.92 1jns s LEU 89 N -0.26 2.30 0.00 3.92 1.43 -0.38 -1.69 118.68 124.00 1jns s LEU 89 Ca 0.06 -1.04 0.00 0.00 -1.03 0.00 0.00 54.13 52.12 1jns s LEU 89 Cb -0.12 0.24 0.00 0.00 0.03 0.00 0.00 46.19 46.34 1jns s LEU 89 CO 0.02 -0.63 0.00 -1.22 0.23 0.00 0.00 176.35 174.75 1jns n TYR 90 N 0.06 0.00 -3.83 0.29 4.02 -1.26 -1.96 117.16 114.47 1jns n TYR 90 Ca -0.12 0.00 -0.29 0.00 -0.01 0.00 0.00 57.90 57.48 1jns n TYR 90 Cb 0.62 0.00 0.04 0.00 -0.02 0.00 0.00 39.34 39.98 1jns n TYR 90 CO 0.00 0.00 0.00 -2.13 -1.01 0.00 0.00 176.86 173.72 1jns n ARG 91 N 0.00 -6.13 0.00 -0.72 3.00 -1.26 -4.95 116.66 106.60 1jns n ARG 91 Ca 0.00 0.66 0.00 0.00 -0.00 0.00 0.00 57.85 58.51 1jns n ARG 91 Cb 0.00 -5.59 0.00 0.00 0.00 0.00 0.00 32.46 26.87 1jns n ARG 91 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.63 175.92