#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jns n LYS 2 N 0.00 0.00 -4.06 0.00 5.02 -1.26 -4.95 118.16 112.90 1jns n LYS 2 Ca 0.00 0.00 -0.11 0.00 -2.02 0.00 0.00 58.31 56.18 1jns n LYS 2 Cb 0.00 -0.25 -0.11 0.00 -0.02 0.00 0.00 35.03 34.65 1jns n LYS 2 CO 0.00 0.00 0.00 0.95 -0.52 0.00 0.00 177.40 177.83 1jns s THR 3 N -0.01 0.44 0.12 -0.18 -4.23 -1.26 -4.26 115.64 106.26 1jns s THR 3 Ca 0.00 -1.25 0.06 0.00 -1.18 0.00 0.00 61.69 59.32 1jns s THR 3 Cb 0.00 -0.79 -0.04 0.00 1.34 0.00 0.00 72.50 73.01 1jns s THR 3 CO 0.00 -0.54 -0.02 0.00 -0.54 0.00 0.00 174.62 173.52 1jns s ALA 4 N -1.99 3.22 -0.22 3.99 0.00 0.11 -3.81 121.76 123.05 1jns s ALA 4 Ca -0.06 -1.20 -0.19 0.00 0.00 0.00 0.00 51.96 50.50 1jns s ALA 4 Cb -0.06 -1.10 -0.03 0.00 0.00 0.00 0.00 23.12 21.94 1jns s ALA 4 CO -0.02 0.63 0.57 0.00 0.00 0.00 0.00 175.76 176.94 1jns s ALA 5 N -1.40 3.56 -0.11 0.00 0.00 -0.70 -1.55 121.76 121.56 1jns s ALA 5 Ca 0.25 -0.40 -0.01 0.00 0.00 0.00 0.00 51.96 51.81 1jns s ALA 5 Cb -0.11 -2.90 0.03 0.00 0.00 0.00 0.00 23.12 20.13 1jns s ALA 5 CO 0.18 -0.58 -0.06 0.00 0.00 0.00 0.00 175.76 175.30 1jns s ALA 6 N 1.95 1.20 0.10 0.00 0.00 -0.98 -1.05 121.76 122.99 1jns s ALA 6 Ca 0.25 -0.47 0.04 0.00 0.00 0.00 0.00 51.96 51.78 1jns s ALA 6 Cb -0.16 -0.89 -0.04 0.00 0.00 0.00 0.00 23.12 22.04 1jns s ALA 6 CO 0.10 -0.45 0.07 -0.51 0.00 0.00 0.00 175.76 174.97 1jns s LEU 7 N 1.76 3.70 0.12 0.00 1.43 -0.92 -4.01 118.68 120.77 1jns s LEU 7 Ca 0.05 -0.09 -0.26 0.00 -1.03 0.00 0.00 54.13 52.80 1jns s LEU 7 Cb -0.13 -2.38 0.08 0.00 0.03 0.00 0.00 46.19 43.79 1jns s LEU 7 CO -0.08 0.15 1.04 -1.38 0.23 0.00 0.00 176.35 176.31 1jns s HIS 8 N -1.46 -0.10 -0.00 0.29 -3.43 -1.26 -1.10 115.29 108.22 1jns s HIS 8 Ca 0.29 -0.17 0.00 0.00 -0.80 0.00 0.00 55.06 54.38 1jns s HIS 8 Cb -0.11 0.62 0.00 0.00 -1.43 0.00 0.00 32.58 31.66 1jns s HIS 8 CO 0.21 -0.71 0.00 0.42 -2.00 0.00 0.00 174.74 172.66 1jns s ILE 9 N -3.03 -0.00 -0.28 -5.38 1.01 -0.28 -4.33 121.20 108.91 1jns s ILE 9 Ca 0.13 0.02 -0.11 0.00 0.00 0.00 0.00 60.65 60.70 1jns s ILE 9 Cb -0.00 -0.02 -0.05 0.00 0.01 0.00 0.00 42.46 42.40 1jns s ILE 9 CO 0.01 0.01 0.18 -0.22 0.00 0.00 0.00 174.94 174.92 1jns s LEU 10 N 0.13 3.98 -0.15 2.97 0.20 -1.26 -2.13 118.68 122.41 1jns s LEU 10 Ca -0.01 -0.02 -0.01 0.00 0.69 0.00 0.00 54.13 54.77 1jns s LEU 10 Cb -0.02 -2.11 -0.02 0.00 -0.43 0.00 0.00 46.19 43.62 1jns s LEU 10 CO -0.00 -0.05 -0.10 -0.69 -0.29 0.00 0.00 176.35 175.22 1jns s VAL 11 N 1.74 3.27 0.15 1.68 1.01 -0.23 -4.94 120.40 123.08 1jns s VAL 11 Ca 0.07 -0.57 -0.11 0.00 0.00 0.00 0.00 61.98 61.37 1jns s VAL 11 Cb -0.16 -2.41 -0.03 0.00 0.00 0.00 0.00 36.38 33.78 1jns s VAL 11 CO 0.10 0.50 1.49 0.11 0.00 0.00 0.00 175.10 177.31 1jns h LYS 12 N 6.91 0.96 -5.27 2.72 1.57 -1.91 -0.70 116.57 120.86 1jns h LYS 12 Ca -0.29 -0.48 -0.38 0.00 -1.87 0.00 0.00 60.65 57.62 1jns h LYS 12 Cb 1.20 0.01 -0.17 0.00 0.08 0.00 0.00 32.23 33.34 1jns h LYS 12 CO 0.58 1.15 -0.74 -1.83 -0.57 0.00 0.00 179.45 178.03 1jns s GLU 13 N -4.46 1.00 0.25 3.15 -1.05 -1.26 -4.62 118.70 111.71 1jns s GLU 13 Ca -0.11 -1.27 -0.06 0.00 -0.15 0.00 0.00 54.97 53.38 1jns s GLU 13 Cb 0.11 -0.79 0.26 0.00 -0.44 0.00 0.00 34.13 33.27 1jns s GLU 13 CO 0.88 0.14 1.93 0.93 0.95 0.00 0.00 175.26 180.08 1jns h GLU 14 N 3.38 1.33 -0.75 -4.83 5.08 -1.98 -1.94 114.58 114.87 1jns h GLU 14 Ca -0.39 -0.08 0.08 0.00 -1.00 0.00 0.00 59.36 57.97 1jns h GLU 14 Cb 1.19 -0.30 -0.07 0.00 0.50 0.00 0.00 28.75 30.08 1jns h GLU 14 CO 0.53 0.88 0.41 0.87 -1.00 0.00 0.00 179.01 180.70 1jns h LYS 15 N 1.36 0.68 -0.34 2.33 1.57 -1.98 2.14 116.57 122.33 1jns h LYS 15 Ca 0.37 -0.04 -0.15 0.00 -1.87 0.00 0.00 60.65 58.96 1jns h LYS 15 Cb -0.15 -0.15 -0.00 0.00 0.08 0.00 0.00 32.23 32.00 1jns h LYS 15 CO -0.08 0.45 -0.36 1.25 -0.57 0.00 0.00 179.45 180.15 1jns h LEU 16 N 0.70 0.91 -0.87 2.94 6.46 -1.94 -2.03 115.31 121.48 1jns h LEU 16 Ca 0.36 -0.47 0.01 0.00 -0.12 0.00 0.00 57.88 57.65 1jns h LEU 16 Cb 0.32 -0.26 -0.04 0.00 -0.73 0.00 0.00 40.66 39.95 1jns h LEU 16 CO -0.24 1.20 0.58 0.00 -0.62 0.00 0.00 178.44 179.36 1jns h ALA 17 N 0.74 1.11 -0.78 1.25 0.00 -0.24 0.02 119.26 121.36 1jns h ALA 17 Ca 0.05 -0.06 0.01 0.00 0.00 0.00 0.00 54.91 54.91 1jns h ALA 17 Cb 0.95 -0.35 -0.04 0.00 0.00 0.00 0.00 17.79 18.34 1jns h ALA 17 CO 0.09 0.52 0.52 -0.07 0.00 0.00 0.00 179.25 180.30 1jns h LEU 18 N 1.19 0.90 -0.65 0.00 4.07 0.36 0.26 115.31 121.44 1jns h LEU 18 Ca 0.32 -0.02 0.01 0.00 0.08 0.00 0.00 57.88 58.26 1jns h LEU 18 Cb -0.13 -0.22 -0.03 0.00 1.08 0.00 0.00 40.66 41.35 1jns h LEU 18 CO -0.07 0.65 0.43 -0.78 -1.08 0.00 0.00 178.44 177.59 1jns h ASP 19 N 1.06 0.74 -0.26 -0.43 1.82 -0.59 -1.00 116.42 117.75 1jns h ASP 19 Ca 0.29 -0.02 -0.01 0.00 -0.39 0.00 0.00 57.03 56.89 1jns h ASP 19 Cb -0.12 -0.19 -0.01 0.00 0.68 0.00 0.00 39.33 39.69 1jns h ASP 19 CO -0.06 0.54 0.11 0.17 -1.61 0.00 0.00 179.24 178.39 1jns h LEU 20 N 0.88 0.36 -0.01 2.28 8.10 0.40 -1.70 115.31 125.62 1jns h LEU 20 Ca 0.24 -0.16 0.00 0.00 0.11 0.00 0.00 57.88 58.08 1jns h LEU 20 Cb -0.10 -0.09 -0.00 0.00 -0.44 0.00 0.00 40.66 40.03 1jns h LEU 20 CO -0.05 0.42 0.00 -0.07 -4.11 0.00 0.00 178.44 174.62 1jns h LEU 21 N 0.28 -0.00 -0.66 0.17 3.38 -0.20 -2.59 115.31 115.69 1jns h LEU 21 Ca 0.09 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.06 1jns h LEU 21 Cb 0.16 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.89 1jns h LEU 21 CO -0.01 0.00 0.40 -0.08 0.09 0.00 0.00 178.44 178.85 1jns h GLU 22 N 0.01 0.89 -0.72 1.13 4.81 -1.11 -2.51 114.58 117.08 1jns h GLU 22 Ca 0.01 -0.08 -0.00 0.00 -0.13 0.00 0.00 59.36 59.16 1jns h GLU 22 Cb 0.01 -0.19 -0.04 0.00 0.63 0.00 0.00 28.75 29.16 1jns h GLU 22 CO -0.01 0.63 0.45 1.96 -0.73 0.00 0.00 179.01 181.31 1jns h GLN 23 N 0.90 0.97 -0.42 1.92 1.08 -1.12 0.21 115.11 118.65 1jns h GLN 23 Ca 0.24 -0.08 -0.04 0.00 -1.45 0.00 0.00 58.65 57.32 1jns h GLN 23 Cb -0.04 -0.21 -0.02 0.00 -0.05 0.00 0.00 27.48 27.17 1jns h GLN 23 CO -0.05 0.67 0.09 0.82 -0.95 0.00 0.00 178.83 179.41 1jns h ILE 24 N 0.98 1.24 -0.27 2.54 2.04 -1.27 0.45 117.51 123.22 1jns h ILE 24 Ca 0.26 -0.83 -0.00 0.00 1.00 0.00 0.00 64.86 65.29 1jns h ILE 24 Cb -0.06 0.98 -0.01 0.00 -0.74 0.00 0.00 36.82 36.99 1jns h ILE 24 CO -0.05 0.29 0.16 0.11 0.00 0.00 0.00 178.15 178.65 1jns h LYS 25 N 0.54 0.37 0.91 2.37 1.79 -1.12 1.95 116.57 123.38 1jns h LYS 25 Ca 0.13 -0.04 -0.04 0.00 -2.18 0.00 0.00 60.65 58.52 1jns h LYS 25 Cb 0.34 -0.08 0.01 0.00 -1.58 0.00 0.00 32.23 30.92 1jns h LYS 25 CO 0.00 0.30 -0.45 -0.97 -1.08 0.00 0.00 179.45 177.26 1jns h ASN 26 N 0.33 -1.06 0.00 0.86 -0.00 -0.27 -3.39 115.58 112.05 1jns h ASN 26 Ca 0.10 0.04 -0.30 0.00 -0.00 0.00 0.00 56.30 56.14 1jns h ASN 26 Cb 0.03 0.28 -0.05 0.00 -0.00 0.00 0.00 38.32 38.58 1jns h ASN 26 CO -0.02 -0.75 -2.10 0.61 -0.00 0.00 0.00 177.43 175.17 1jns n GLY 27 N -1.61 -0.28 1.49 1.57 0.00 0.16 -5.08 105.19 101.43 1jns n GLY 27 Ca -0.15 -0.12 0.00 0.00 0.00 0.00 0.00 46.02 45.75 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 -3.20 -2.97 -2.70 4.61 0.00 0.66 -4.98 120.51 111.93 1jns n ALA 28 Ca -0.35 0.00 -0.02 0.00 0.00 0.00 0.00 53.44 53.07 1jns n ALA 28 Cb 0.85 0.00 0.03 0.00 0.00 0.00 0.00 19.45 20.33 1jns n ALA 28 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1jns s ASP 29 N 0.00 -0.32 0.09 0.00 1.01 -1.26 -4.99 116.67 111.21 1jns s ASP 29 Ca 0.00 -0.32 -0.18 0.00 0.71 0.00 0.00 52.55 52.77 1jns s ASP 29 Cb 0.00 0.41 -0.07 0.00 1.01 0.00 0.00 42.92 44.28 1jns s ASP 29 CO 0.00 -0.02 1.54 -0.26 0.21 0.00 0.00 175.17 176.65 1jns h PHE 30 N 4.56 0.53 -0.07 4.23 0.04 -1.98 -1.77 116.94 122.46 1jns h PHE 30 Ca -0.01 -0.09 0.00 0.00 2.80 0.00 0.00 57.97 60.67 1jns h PHE 30 Cb 1.18 -0.14 -0.00 0.00 2.20 0.00 0.00 35.95 39.19 1jns h PHE 30 CO -0.08 0.62 0.05 0.78 -0.60 0.00 0.00 178.31 179.07 1jns h GLY 31 N 0.28 0.10 1.07 -1.45 0.00 -1.96 -1.54 103.07 99.58 1jns h GLY 31 Ca 0.08 -0.04 -0.08 0.00 0.00 0.00 0.00 47.33 47.30 1jns h GLY 31 CO 0.01 0.04 0.13 0.50 0.00 0.00 0.00 176.54 177.22 1jns h LYS 32 N 0.10 1.14 -0.87 4.80 1.57 -1.97 -2.68 116.57 118.65 1jns h LYS 32 Ca 0.03 -0.29 -0.02 0.00 -1.87 0.00 0.00 60.65 58.49 1jns h LYS 32 Cb -0.01 -0.14 -0.04 0.00 0.08 0.00 0.00 32.23 32.12 1jns h LYS 32 CO -0.01 1.02 0.46 1.25 -0.57 0.00 0.00 179.45 181.61 1jns h LEU 33 N 1.07 1.11 -0.00 2.94 5.85 -1.07 -2.24 115.31 122.96 1jns h LEU 33 Ca 0.21 -0.11 0.00 0.00 0.84 0.00 0.00 57.88 58.82 1jns h LEU 33 Cb 0.42 -0.28 -0.00 0.00 0.37 0.00 0.00 40.66 41.17 1jns h LEU 33 CO 0.01 0.90 0.00 0.00 -0.34 0.00 0.00 178.44 179.01 1jns h ALA 34 N 1.25 0.01 -0.64 1.25 0.00 -1.02 -1.88 119.26 118.23 1jns h ALA 34 Ca 0.31 -0.00 0.01 0.00 0.00 0.00 0.00 54.91 55.22 1jns h ALA 34 Cb 0.05 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 1jns h ALA 34 CO -0.05 -0.49 0.43 -0.22 0.00 0.00 0.00 179.25 178.92 1jns h LYS 35 N 0.01 0.85 -0.26 0.00 3.64 -1.15 0.21 116.57 119.86 1jns h LYS 35 Ca 0.00 -0.05 -0.11 0.00 -1.27 0.00 0.00 60.65 59.22 1jns h LYS 35 Cb 0.00 -0.19 -0.00 0.00 -0.41 0.00 0.00 32.23 31.63 1jns h LYS 35 CO -0.00 0.56 -0.28 0.87 -2.27 0.00 0.00 179.45 178.33 1jns h LYS 36 N 0.87 0.66 0.00 1.90 1.57 -1.26 -3.39 116.57 116.92 1jns h LYS 36 Ca 0.24 -0.35 -0.22 0.00 -1.87 0.00 0.00 60.65 58.44 1jns h LYS 36 Cb -0.10 0.02 -0.04 0.00 0.08 0.00 0.00 32.23 32.19 1jns h LYS 36 CO -0.05 0.96 -1.94 0.72 -0.57 0.00 0.00 179.45 178.57 1jns n HIS 37 N -4.29 0.00 -0.20 -1.35 8.25 -0.72 -4.66 115.22 112.25 1jns n HIS 37 Ca -0.04 0.00 -0.06 0.00 -0.26 0.00 0.00 57.72 57.35 1jns n HIS 37 Cb 0.47 -0.65 0.03 0.00 1.12 0.00 0.00 29.99 30.96 1jns n HIS 37 CO 0.00 0.00 0.00 0.66 0.64 0.00 0.00 176.34 177.64 1jns h SER 38 N 0.00 0.66 -4.62 0.41 4.64 -0.71 -3.44 113.55 110.49 1jns h SER 38 Ca -0.32 -0.02 -0.08 0.00 -0.47 0.00 0.00 61.79 60.89 1jns h SER 38 Cb 1.69 -0.17 -0.05 0.00 -0.31 0.00 0.00 62.40 63.56 1jns h SER 38 CO 0.02 0.48 -0.12 2.30 -0.87 0.00 0.00 176.83 178.64 1jns n ILE 39 N -4.68 0.00 -4.63 0.95 -5.35 -1.26 -4.81 119.36 99.58 1jns n ILE 39 Ca 0.04 0.00 -0.24 0.00 -0.27 0.00 0.00 62.75 62.27 1jns n ILE 39 Cb 0.02 -0.07 -0.14 0.00 -1.74 0.00 0.00 39.64 37.71 1jns n ILE 39 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1jns h PRO 41 N 5.02 0.00 -0.30 0.00 0.11 -2.03 2.14 132.00 136.94 1jns h PRO 41 Ca -0.41 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.70 1jns h PRO 41 Cb 1.16 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.27 1jns h PRO 41 CO 0.45 0.00 0.00 -1.13 -0.21 0.00 0.00 178.00 177.11 1jns n SER 42 N -3.33 4.07 -0.09 -2.05 3.41 -1.26 -4.13 113.62 110.23 1jns n SER 42 Ca 0.16 -2.99 -0.11 0.00 -0.26 0.00 0.00 58.87 55.66 1jns n SER 42 Cb 1.17 -0.56 -0.04 0.00 -0.26 0.00 0.00 64.21 64.52 1jns n SER 42 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1jns n GLY 43 N -0.37 -0.70 0.38 5.00 0.00 0.72 -0.55 105.19 109.67 1jns n GLY 43 Ca 0.22 -0.20 -0.02 0.00 0.00 0.00 0.00 46.02 46.01 1jns n GLY 43 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1jns h LYS 44 N -1.00 1.32 0.00 1.61 1.57 -1.79 1.00 116.57 119.28 1jns h LYS 44 Ca -0.13 -0.08 -0.36 0.00 -1.87 0.00 0.00 60.65 58.22 1jns h LYS 44 Cb 0.94 -0.30 -0.07 0.00 0.08 0.00 0.00 32.23 32.89 1jns h LYS 44 CO -0.08 0.88 -2.35 -2.13 -0.57 0.00 0.00 179.45 175.20 1jns n ARG 45 N -4.38 0.69 0.00 3.15 3.00 -1.26 -4.38 116.66 113.48 1jns n ARG 45 Ca 0.12 0.10 0.14 0.00 -0.00 0.00 0.00 57.85 58.20 1jns n ARG 45 Cb 0.01 -1.48 0.54 0.00 0.00 0.00 0.00 32.46 31.53 1jns n ARG 45 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1jns n GLY 46 N 2.20 -1.36 0.00 5.14 0.00 0.29 -2.68 105.19 108.79 1jns n GLY 46 Ca -0.39 -0.18 0.10 0.00 0.00 0.00 0.00 46.02 45.55 1jns n GLY 46 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1jns n GLY 47 N 1.46 -0.77 2.72 -0.02 0.00 0.34 -3.95 105.19 104.97 1jns n GLY 47 Ca 0.08 -0.13 -0.07 0.00 0.00 0.00 0.00 46.02 45.90 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 -0.92 -2.25 0.19 1.61 -0.08 -1.09 -4.39 116.55 109.62 1jns n ASP 48 Ca 0.16 -2.87 0.05 0.00 -1.51 0.00 0.00 54.79 50.62 1jns n ASP 48 Cb 0.07 1.51 0.37 0.00 2.34 0.00 0.00 41.12 45.42 1jns n ASP 48 CO 0.00 0.00 0.00 -0.07 0.12 0.00 0.00 177.20 177.25 1jns h LEU 49 N 3.44 0.00 0.00 -2.67 3.38 -1.68 -3.48 115.31 114.30 1jns h LEU 49 Ca -0.18 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.79 1jns h LEU 49 Cb 1.10 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.85 1jns h LEU 49 CO 0.13 0.37 0.00 0.61 0.09 0.00 0.00 178.44 179.64 1jns n GLY 50 N -0.07 0.31 3.44 0.83 0.00 -1.26 -4.93 105.19 103.51 1jns n GLY 50 Ca -0.01 -1.80 -0.34 0.00 0.00 0.00 0.00 46.02 43.87 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 3.56 0.28 1.61 2.12 -1.26 -2.32 118.70 122.70 1jns s GLU 51 Ca 0.00 -0.58 0.02 0.00 0.36 0.00 0.00 54.97 54.77 1jns s GLU 51 Cb 0.00 -2.85 -0.01 0.00 0.26 0.00 0.00 34.13 31.53 1jns s GLU 51 CO 0.00 0.17 0.33 1.97 -0.54 0.00 0.00 175.26 177.20 1jns n PHE 52 N 3.71 -1.01 0.00 5.30 1.16 -0.60 -4.75 117.46 121.26 1jns n PHE 52 Ca -0.18 -2.11 0.00 0.00 -1.87 0.00 0.00 57.45 53.29 1jns n PHE 52 Cb 0.52 0.37 0.00 0.00 -1.61 0.00 0.00 39.48 38.76 1jns n PHE 52 CO 0.00 0.00 0.00 -2.13 -1.87 0.00 0.00 176.76 172.76 1jns n ARG 53 N -0.50 0.00 -0.00 3.97 0.63 -1.26 0.04 116.66 119.54 1jns n ARG 53 Ca 0.03 0.00 -0.11 0.00 -0.92 0.00 0.00 57.85 56.85 1jns n ARG 53 Cb 0.49 0.00 -0.05 0.00 0.45 0.00 0.00 32.46 33.35 1jns n ARG 53 CO 0.00 0.00 0.00 1.96 -2.51 0.00 0.00 177.63 177.08 1jns h GLN 54 N 0.00 0.13 0.00 -0.14 4.20 -1.98 -3.41 115.11 113.90 1jns h GLN 54 Ca 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.70 1jns h GLN 54 Cb 0.00 -0.03 0.00 0.00 0.30 0.00 0.00 27.48 27.75 1jns h GLN 54 CO 0.00 0.09 0.00 0.41 -0.67 0.00 0.00 178.83 178.66 1jns n GLY 55 N -1.11 1.26 5.00 3.46 0.00 -1.26 -4.74 105.19 107.80 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 -1.06 0.00 0.00 0.00 173.32 172.26 1jns n GLN 56 N 0.00 0.00 0.00 1.61 1.13 -1.26 -4.76 117.38 114.10 1jns n GLN 56 Ca 0.00 0.00 0.00 0.00 -1.94 0.00 0.00 57.00 55.06 1jns n GLN 56 Cb 0.00 0.00 0.00 0.00 0.11 0.00 0.00 30.24 30.35 1jns n GLN 56 CO 0.00 0.00 0.00 -0.12 -1.44 0.00 0.00 177.06 175.50 1jns n MET 57 N 0.00 0.00 -1.49 -1.09 1.56 -1.26 -4.88 117.12 109.96 1jns n MET 57 Ca 0.00 0.00 -0.55 0.00 -0.27 0.00 0.00 57.70 56.88 1jns n MET 57 Cb 0.00 0.00 -0.06 0.00 2.15 0.00 0.00 33.22 35.31 1jns n MET 57 CO 0.00 0.00 0.00 1.55 -0.73 0.00 0.00 175.97 176.79 1jns n VAL 58 N 0.00 0.59 0.01 1.12 3.14 -1.26 -4.85 118.33 117.09 1jns n VAL 58 Ca 0.00 -0.15 -0.13 0.00 -2.96 0.00 0.00 64.34 61.10 1jns n VAL 58 Cb 0.00 -0.14 -0.09 0.00 -1.06 0.00 0.00 33.84 32.55 1jns n VAL 58 CO 0.00 0.00 0.00 1.55 -6.46 0.00 0.00 176.83 171.92 1jns h PRO 59 N 2.63 -0.04 -1.22 1.45 0.13 -1.99 -3.15 132.00 129.81 1jns h PRO 59 Ca -0.44 0.00 0.42 0.00 -0.87 0.00 0.00 66.00 65.11 1jns h PRO 59 Cb 1.42 0.01 -0.14 0.00 0.13 0.00 0.00 31.00 32.41 1jns h PRO 59 CO 0.64 0.33 0.75 0.00 -0.23 0.00 0.00 178.00 179.49 1jns h ALA 60 N 0.52 2.52 -0.64 -0.56 0.00 -1.88 1.68 119.26 120.90 1jns h ALA 60 Ca -0.00 0.16 0.01 0.00 0.00 0.00 0.00 54.91 55.07 1jns h ALA 60 Cb 0.39 0.23 -0.03 0.00 0.00 0.00 0.00 17.79 18.38 1jns h ALA 60 CO 0.01 -1.19 0.42 0.35 0.00 0.00 0.00 179.25 178.84 1jns h PHE 61 N 0.09 0.80 -0.63 0.00 3.57 -1.91 -2.04 116.94 116.83 1jns h PHE 61 Ca 0.82 0.02 0.01 0.00 3.53 0.00 0.00 57.97 62.35 1jns h PHE 61 Cb 2.41 -0.27 -0.03 0.00 2.79 0.00 0.00 35.95 40.85 1jns h PHE 61 CO -0.01 0.51 0.42 0.22 -2.23 0.00 0.00 178.31 177.22 1jns h ASP 62 N 0.87 0.72 -0.09 0.41 1.82 0.24 0.26 116.42 120.65 1jns h ASP 62 Ca 0.24 -0.02 0.02 0.00 -0.39 0.00 0.00 57.03 56.87 1jns h ASP 62 Cb -0.10 -0.18 -0.02 0.00 0.68 0.00 0.00 39.33 39.71 1jns h ASP 62 CO -0.05 0.52 -0.02 0.11 -1.61 0.00 0.00 179.24 178.19 1jns h LYS 63 N 0.86 -0.00 -0.35 0.28 1.57 -0.95 0.20 116.57 118.17 1jns h LYS 63 Ca 0.23 0.00 -0.14 0.00 -1.87 0.00 0.00 60.65 58.88 1jns h LYS 63 Cb -0.10 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.20 1jns h LYS 63 CO -0.05 -0.00 -0.31 -0.24 -0.57 0.00 0.00 179.45 178.28 1jns h VAL 64 N -0.00 1.28 -0.55 0.50 3.04 -1.03 2.03 116.25 121.52 1jns h VAL 64 Ca 0.04 -1.47 0.12 0.00 -1.01 0.00 0.00 66.70 64.38 1jns h VAL 64 Cb 0.07 1.44 -0.03 0.00 -2.01 0.00 0.00 31.29 30.75 1jns h VAL 64 CO -0.09 0.49 0.38 0.58 -1.01 0.00 0.00 177.57 177.92 1jns h VAL 65 N 0.62 0.81 -0.66 1.51 2.07 -0.32 0.61 116.25 120.89 1jns h VAL 65 Ca 0.06 -0.07 0.00 0.00 0.82 0.00 0.00 66.70 67.51 1jns h VAL 65 Cb 0.89 0.60 0.00 0.00 -1.52 0.00 0.00 31.29 31.26 1jns h VAL 65 CO 0.08 0.04 0.00 0.49 0.02 0.00 0.00 177.57 178.19 1jns n PHE 66 N -4.44 0.91 -0.08 1.57 3.72 0.69 -4.46 117.46 115.38 1jns n PHE 66 Ca 0.10 -0.51 -0.11 0.00 -0.05 0.00 0.00 57.45 56.88 1jns n PHE 66 Cb 0.48 -0.02 -0.04 0.00 -0.94 0.00 0.00 39.48 38.97 1jns n PHE 66 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 176.76 177.16 1jns n SER 67 N 1.40 1.78 -4.48 4.37 2.88 0.67 -4.99 113.62 115.25 1jns n SER 67 Ca 0.22 0.30 -0.31 0.00 -1.33 0.00 0.00 58.87 57.75 1jns n SER 67 Cb 0.60 -0.68 -0.12 0.00 -0.75 0.00 0.00 64.21 63.26 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 1.50 0.81 -2.24 0.00 -0.02 -1.26 -4.48 135.00 129.31 1jns n PRO 69 Ca -0.16 -1.86 -0.02 0.00 -2.02 0.00 0.00 63.50 59.44 1jns n PRO 69 Cb 0.52 -3.45 -0.01 0.00 -0.02 0.00 0.00 33.50 30.55 1jns n PRO 69 CO 0.00 0.00 0.00 1.33 1.98 0.00 0.00 175.50 178.81 1jns n VAL 70 N 7.79 -0.04 -2.66 -1.45 0.24 -1.26 -4.53 118.33 116.41 1jns n VAL 70 Ca 0.45 -0.02 -0.04 0.00 -2.04 0.00 0.00 64.34 62.69 1jns n VAL 70 Cb 0.45 -0.05 0.07 0.00 -1.47 0.00 0.00 33.84 32.84 1jns n VAL 70 CO 0.00 0.00 0.00 0.18 -2.14 0.00 0.00 176.83 174.87 1jns n LEU 71 N -1.03 -1.42 -3.49 1.34 4.32 -1.06 -3.23 117.00 112.44 1jns n LEU 71 Ca -0.01 -2.72 0.00 0.00 -0.02 0.00 0.00 56.01 53.27 1jns n LEU 71 Cb 0.04 0.36 -0.05 0.00 -1.62 0.00 0.00 43.42 42.14 1jns n LEU 71 CO 0.06 1.57 0.67 -0.70 -1.22 0.00 0.00 177.39 177.76 1jns s GLU 72 N 0.12 0.29 -0.10 3.23 -6.30 -1.25 -4.99 118.70 109.70 1jns s GLU 72 Ca 0.12 0.64 -0.34 0.00 -2.50 0.00 0.00 54.97 52.89 1jns s GLU 72 Cb 0.28 0.27 -0.11 0.00 0.00 0.00 0.00 34.13 34.57 1jns s GLU 72 CO -0.07 -0.08 1.93 -2.30 0.02 0.00 0.00 175.26 174.75 1jns n PRO 73 N 4.42 2.19 -4.61 4.30 -0.02 -1.26 -4.31 135.00 135.70 1jns n PRO 73 Ca -0.13 0.79 -0.27 0.00 -2.02 0.00 0.00 63.50 61.88 1jns n PRO 73 Cb 0.55 -2.70 -0.17 0.00 -0.02 0.00 0.00 33.50 31.16 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 4.50 1.36 -5.00 3.45 2.01 -0.76 -4.97 115.64 116.23 1jns s THR 74 Ca 0.94 -0.59 0.00 0.00 0.31 0.00 0.00 61.69 62.35 1jns s THR 74 Cb -0.66 -1.23 0.00 0.00 0.01 0.00 0.00 72.50 70.62 1jns s THR 74 CO 0.50 0.41 0.00 0.61 -0.69 0.00 0.00 174.62 175.45 1jns n GLY 75 N 3.92 -0.04 3.77 4.40 0.00 -1.26 -1.87 105.19 114.11 1jns n GLY 75 Ca -0.21 -1.76 -0.31 0.00 0.00 0.00 0.00 46.02 43.75 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 -1.45 2.11 0.08 1.61 0.04 -1.26 -4.98 135.00 131.14 1jns s PRO 76 Ca 0.00 1.01 0.03 0.00 0.04 0.00 0.00 61.00 62.07 1jns s PRO 76 Cb 0.00 -1.89 -0.03 0.00 0.04 0.00 0.00 34.50 32.61 1jns s PRO 76 CO 0.00 -1.70 -0.08 -1.17 0.04 0.00 0.00 177.00 174.09 1jns s LEU 77 N -5.92 2.39 0.06 -3.56 0.20 0.14 -4.89 118.68 107.10 1jns s LEU 77 Ca 0.61 -0.80 -0.31 0.00 0.69 0.00 0.00 54.13 54.33 1jns s LEU 77 Cb -0.17 -0.18 -0.06 0.00 -0.43 0.00 0.00 46.19 45.36 1jns s LEU 77 CO 0.56 -0.31 1.23 -1.00 -0.29 0.00 0.00 176.35 176.54 1jns s HIS 78 N -2.52 3.36 0.12 5.38 3.76 -1.26 -1.06 115.29 123.08 1jns s HIS 78 Ca 0.03 1.22 -0.05 0.00 -0.15 0.00 0.00 55.06 56.11 1jns s HIS 78 Cb -0.02 -3.47 -0.02 0.00 1.11 0.00 0.00 32.58 30.18 1jns s HIS 78 CO -0.02 -1.49 0.15 -0.08 -0.85 0.00 0.00 174.74 172.46 1jns s THR 79 N 1.23 0.11 0.60 1.30 -1.32 -0.54 -4.76 115.64 112.27 1jns s THR 79 Ca 0.60 -1.55 0.32 0.00 -1.21 0.00 0.00 61.69 59.85 1jns s THR 79 Cb -0.30 -1.75 0.37 0.00 -1.51 0.00 0.00 72.50 69.31 1jns s THR 79 CO 0.29 -0.52 2.28 1.56 -2.21 0.00 0.00 174.62 176.02 1jns h GLN 80 N 2.77 0.00 -0.01 7.08 4.20 -2.01 -1.53 115.11 125.60 1jns h GLN 80 Ca -0.33 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.38 1jns h GLN 80 Cb 1.20 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.98 1jns h GLN 80 CO 0.56 0.00 -0.02 1.19 -0.67 0.00 0.00 178.83 179.88 1jns n PHE 81 N -3.71 0.00 0.00 2.96 3.01 -1.26 -5.03 117.46 113.43 1jns n PHE 81 Ca -0.03 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.43 1jns n PHE 81 Cb 0.08 -0.02 0.00 0.00 -0.01 0.00 0.00 39.48 39.53 1jns n PHE 81 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1jns n GLY 82 N 1.14 0.11 3.73 1.37 0.00 -0.58 -4.91 105.19 106.05 1jns n GLY 82 Ca 0.20 -1.67 -0.35 0.00 0.00 0.00 0.00 46.02 44.19 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 -0.56 3.40 -0.16 1.61 2.02 -0.27 -1.47 117.35 121.92 1jns s TYR 83 Ca 0.00 0.32 0.00 0.00 -0.37 0.00 0.00 57.07 57.02 1jns s TYR 83 Cb 0.00 -2.16 0.00 0.00 -0.40 0.00 0.00 41.96 39.41 1jns s TYR 83 CO 0.00 0.29 -0.16 -1.01 -1.57 0.00 0.00 175.55 173.10 1jns s HIS 84 N 0.35 2.79 -0.15 2.71 3.76 -0.22 -1.07 115.29 123.46 1jns s HIS 84 Ca 0.08 -1.15 -0.03 0.00 -0.15 0.00 0.00 55.06 53.81 1jns s HIS 84 Cb -0.11 -1.91 -0.02 0.00 1.11 0.00 0.00 32.58 31.65 1jns s HIS 84 CO -0.02 -0.54 -0.06 -1.50 -0.85 0.00 0.00 174.74 171.77 1jns s ILE 85 N 0.94 3.72 -0.01 0.60 2.07 -0.91 -0.68 121.20 126.94 1jns s ILE 85 Ca -0.03 -0.42 0.01 0.00 -1.41 0.00 0.00 60.65 58.80 1jns s ILE 85 Cb -0.15 -2.62 0.00 0.00 0.13 0.00 0.00 42.46 39.83 1jns s ILE 85 CO -0.02 0.50 -0.01 -0.63 -1.91 0.00 0.00 174.94 172.86 1jns s ILE 86 N 0.34 0.15 -0.10 2.00 1.01 -0.78 -1.12 121.20 122.69 1jns s ILE 86 Ca -0.05 -0.04 -0.00 0.00 0.00 0.00 0.00 60.65 60.55 1jns s ILE 86 Cb -0.15 -0.16 -0.03 0.00 0.01 0.00 0.00 42.46 42.14 1jns s ILE 86 CO 0.04 0.06 -0.08 -1.59 0.00 0.00 0.00 174.94 173.37 1jns s LYS 87 N 0.18 3.12 0.00 2.79 -2.85 -0.26 -1.83 119.74 120.89 1jns s LYS 87 Ca -0.01 -0.58 0.03 0.00 -1.00 0.00 0.00 55.97 54.40 1jns s LYS 87 Cb -0.03 -2.67 -0.03 0.00 -2.06 0.00 0.00 37.83 33.03 1jns s LYS 87 CO -0.01 0.45 -0.06 0.08 0.10 0.00 0.00 175.35 175.92 1jns s VAL 88 N -0.23 3.72 -0.02 1.79 1.01 -1.26 -2.16 120.40 123.24 1jns s VAL 88 Ca 0.03 -0.74 -0.00 0.00 0.00 0.00 0.00 61.98 61.26 1jns s VAL 88 Cb -0.13 -2.62 0.03 0.00 0.00 0.00 0.00 36.38 33.66 1jns s VAL 88 CO 0.03 0.40 0.03 -0.76 0.00 0.00 0.00 175.10 174.80 1jns s LEU 89 N -1.42 1.02 0.00 3.92 1.43 -0.21 -2.57 118.68 120.84 1jns s LEU 89 Ca 0.17 0.05 0.00 0.00 -1.03 0.00 0.00 54.13 53.32 1jns s LEU 89 Cb -0.11 -0.06 0.00 0.00 0.03 0.00 0.00 46.19 46.05 1jns s LEU 89 CO 0.08 -0.14 0.00 0.00 0.23 0.00 0.00 176.35 176.52 1jns n TYR 90 N 4.24 0.00 -4.94 0.29 9.36 -1.20 -1.72 117.16 123.20 1jns n TYR 90 Ca -0.27 0.00 0.00 0.00 3.32 0.00 0.00 57.90 60.95 1jns n TYR 90 Cb 0.50 0.00 0.00 0.00 -0.63 0.00 0.00 39.34 39.21 1jns n TYR 90 CO 0.00 0.00 0.00 -2.13 0.22 0.00 0.00 176.86 174.95 1jns n ARG 91 N -1.00 0.00 0.00 2.98 0.63 -1.26 -4.92 116.66 113.09 1jns n ARG 91 Ca 0.00 0.00 0.13 0.00 -0.92 0.00 0.00 57.85 57.06 1jns n ARG 91 Cb 0.00 0.00 0.35 0.00 0.45 0.00 0.00 32.46 33.26 1jns n ARG 91 CO 0.00 0.00 0.00 0.09 -2.51 0.00 0.00 177.63 175.21