#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 1.32 -6.24 0.00 1.79 -1.86 -3.43 116.57 108.15 1jns h LYS 2 Ca 0.00 -0.09 -0.57 0.00 -2.18 0.00 0.00 60.65 57.81 1jns h LYS 2 Cb 0.00 -0.29 -0.21 0.00 -1.58 0.00 0.00 32.23 30.14 1jns h LYS 2 CO 0.00 0.88 -0.83 0.95 -1.08 0.00 0.00 179.45 179.38 1jns s THR 3 N -6.08 1.80 0.11 -0.16 -4.23 -1.26 -4.11 115.64 101.71 1jns s THR 3 Ca -0.13 -1.61 0.05 0.00 -1.18 0.00 0.00 61.69 58.82 1jns s THR 3 Cb 0.18 -1.65 -0.04 0.00 1.34 0.00 0.00 72.50 72.33 1jns s THR 3 CO 0.82 -0.07 -0.13 0.00 -0.54 0.00 0.00 174.62 174.71 1jns s ALA 4 N -1.24 1.35 -0.12 3.99 0.00 -0.25 -1.17 121.76 124.33 1jns s ALA 4 Ca 0.08 -1.25 -0.10 0.00 0.00 0.00 0.00 51.96 50.69 1jns s ALA 4 Cb -0.10 -0.04 -0.05 0.00 0.00 0.00 0.00 23.12 22.94 1jns s ALA 4 CO 0.05 0.05 0.22 0.00 0.00 0.00 0.00 175.76 176.08 1jns s ALA 5 N -2.23 3.76 -0.13 0.00 0.00 -1.07 -1.51 121.76 120.59 1jns s ALA 5 Ca 0.07 -0.54 -0.05 0.00 0.00 0.00 0.00 51.96 51.44 1jns s ALA 5 Cb -0.04 -2.16 0.06 0.00 0.00 0.00 0.00 23.12 20.98 1jns s ALA 5 CO 0.02 0.42 0.28 0.00 0.00 0.00 0.00 175.76 176.49 1jns s ALA 6 N -0.54 -0.64 0.08 0.00 0.00 -0.69 -0.49 121.76 119.46 1jns s ALA 6 Ca 0.16 1.04 -0.06 0.00 0.00 0.00 0.00 51.96 53.10 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 0.05 -0.52 0.33 -0.51 0.00 0.00 0.00 175.76 175.11 1jns s LEU 7 N 2.09 4.33 -0.01 0.00 1.02 -0.80 -3.47 118.68 121.83 1jns s LEU 7 Ca -0.02 0.61 0.01 0.00 0.02 0.00 0.00 54.13 54.74 1jns s LEU 7 Cb -0.11 -2.99 0.00 0.00 0.02 0.00 0.00 46.19 43.11 1jns s LEU 7 CO -0.09 0.16 -0.04 -1.00 0.02 0.00 0.00 176.35 175.40 1jns s HIS 8 N -1.46 0.45 -0.11 0.29 3.76 0.32 -1.45 115.29 117.09 1jns s HIS 8 Ca 0.34 -0.08 0.03 0.00 -0.15 0.00 0.00 55.06 55.20 1jns s HIS 8 Cb -0.13 -0.34 -0.00 0.00 1.11 0.00 0.00 32.58 33.21 1jns s HIS 8 CO 0.20 -0.05 -0.22 0.42 -0.85 0.00 0.00 174.74 174.24 1jns s ILE 9 N 0.20 2.24 -0.29 0.60 1.01 -0.82 -3.12 121.20 121.02 1jns s ILE 9 Ca -0.02 -0.95 -0.10 0.00 0.00 0.00 0.00 60.65 59.57 1jns s ILE 9 Cb -0.05 -1.87 -0.03 0.00 0.01 0.00 0.00 42.46 40.51 1jns s ILE 9 CO -0.00 0.55 0.17 -0.22 0.00 0.00 0.00 174.94 175.44 1jns s LEU 10 N 0.35 4.03 -0.18 2.97 0.20 -1.26 -2.10 118.68 122.69 1jns s LEU 10 Ca -0.17 -0.25 -0.05 0.00 0.69 0.00 0.00 54.13 54.35 1jns s LEU 10 Cb -0.18 -2.06 -0.03 0.00 -0.43 0.00 0.00 46.19 43.50 1jns s LEU 10 CO 0.08 -0.12 -0.01 -0.69 -0.29 0.00 0.00 176.35 175.33 1jns s VAL 11 N 1.69 4.04 0.14 1.68 1.01 -0.39 -4.81 120.40 123.77 1jns s VAL 11 Ca 0.06 -0.29 -0.11 0.00 0.00 0.00 0.00 61.98 61.64 1jns s VAL 11 Cb -0.16 -2.80 -0.05 0.00 0.00 0.00 0.00 36.38 33.37 1jns s VAL 11 CO 0.08 0.46 1.47 0.11 0.00 0.00 0.00 175.10 177.22 1jns h LYS 12 N 7.03 0.94 -6.62 2.72 1.79 -1.90 -1.40 116.57 119.13 1jns h LYS 12 Ca -0.34 -0.50 -0.70 0.00 -2.18 0.00 0.00 60.65 56.93 1jns h LYS 12 Cb 1.18 0.02 -0.30 0.00 -1.58 0.00 0.00 32.23 31.56 1jns h LYS 12 CO 0.63 1.16 -0.89 -1.83 -1.08 0.00 0.00 179.45 177.44 1jns s GLU 13 N -4.37 2.08 0.25 3.15 -1.05 -1.26 -4.71 118.70 112.80 1jns s GLU 13 Ca -0.11 -0.94 -0.06 0.00 -0.15 0.00 0.00 54.97 53.71 1jns s GLU 13 Cb 0.11 -2.03 0.27 0.00 -0.44 0.00 0.00 34.13 32.04 1jns s GLU 13 CO 0.88 0.56 1.93 1.49 0.95 0.00 0.00 175.26 181.07 1jns h GLU 14 N 5.43 1.32 -0.91 -4.83 4.81 -2.00 -2.84 114.58 115.56 1jns h GLU 14 Ca -0.43 -0.08 0.16 0.00 -0.13 0.00 0.00 59.36 58.88 1jns h GLU 14 Cb 1.12 -0.30 -0.10 0.00 0.63 0.00 0.00 28.75 30.11 1jns h GLU 14 CO 0.47 0.87 0.51 -0.22 -0.73 0.00 0.00 179.01 179.91 1jns h LYS 15 N 1.35 0.69 -0.31 1.92 3.64 -1.97 0.68 116.57 122.57 1jns h LYS 15 Ca 0.37 -0.04 -0.07 0.00 -1.27 0.00 0.00 60.65 59.64 1jns h LYS 15 Cb -0.15 -0.16 -0.01 0.00 -0.41 0.00 0.00 32.23 31.51 1jns h LYS 15 CO -0.08 0.46 -0.10 1.25 -2.27 0.00 0.00 179.45 178.70 1jns h LEU 16 N 0.71 0.62 -0.41 5.20 6.46 -1.92 0.90 115.31 126.86 1jns h LEU 16 Ca 0.50 -0.38 0.01 0.00 -0.12 0.00 0.00 57.88 57.89 1jns h LEU 16 Cb 0.71 -0.17 -0.02 0.00 -0.73 0.00 0.00 40.66 40.45 1jns h LEU 16 CO -0.36 0.86 0.27 0.00 -0.62 0.00 0.00 178.44 178.59 1jns h ALA 17 N 0.78 0.52 -0.87 1.25 0.00 -0.91 1.75 119.26 121.79 1jns h ALA 17 Ca 0.07 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 1jns h ALA 17 Cb 0.60 -0.16 -0.04 0.00 0.00 0.00 0.00 17.79 18.18 1jns h ALA 17 CO 0.03 -0.03 0.51 1.25 0.00 0.00 0.00 179.25 181.02 1jns h LEU 18 N 0.55 1.05 -0.02 0.00 5.85 0.40 0.27 115.31 123.41 1jns h LEU 18 Ca 0.15 -0.07 -0.00 0.00 0.84 0.00 0.00 57.88 58.80 1jns h LEU 18 Cb -0.06 -0.27 -0.00 0.00 0.37 0.00 0.00 40.66 40.70 1jns h LEU 18 CO -0.04 0.81 0.01 -0.78 -0.34 0.00 0.00 178.44 178.11 1jns h ASP 19 N 1.20 0.02 -0.11 1.25 1.82 0.33 -2.87 116.42 118.07 1jns h ASP 19 Ca 0.31 -0.11 -0.05 0.00 -0.39 0.00 0.00 57.03 56.79 1jns h ASP 19 Cb -0.03 -0.01 -0.00 0.00 0.68 0.00 0.00 39.33 39.97 1jns h ASP 19 CO -0.06 0.13 -0.11 0.17 -1.61 0.00 0.00 179.24 177.76 1jns h LEU 20 N -0.08 0.28 -2.07 2.28 8.10 0.31 -3.14 115.31 120.98 1jns h LEU 20 Ca 0.01 -0.49 0.00 0.00 0.11 0.00 0.00 57.88 57.51 1jns h LEU 20 Cb 0.11 -0.08 -0.00 0.00 -0.44 0.00 0.00 40.66 40.25 1jns h LEU 20 CO -0.00 0.72 0.00 0.17 -4.11 0.00 0.00 178.44 175.22 1jns h LEU 21 N -0.14 0.00 -0.65 0.17 -0.00 -0.53 0.21 115.31 114.36 1jns h LEU 21 Ca 0.02 0.00 -0.02 0.00 -0.00 0.00 0.00 57.88 57.88 1jns h LEU 21 Cb 0.64 0.00 -0.03 0.00 -0.00 0.00 0.00 40.66 41.27 1jns h LEU 21 CO 0.03 0.00 0.34 -0.08 -0.00 0.00 0.00 178.44 178.73 1jns h GLU 22 N 0.00 0.92 -0.77 0.17 4.81 -1.48 -2.91 114.58 115.32 1jns h GLU 22 Ca 0.00 -0.12 -0.06 0.00 -0.13 0.00 0.00 59.36 59.06 1jns h GLU 22 Cb 0.01 -0.18 -0.03 0.00 0.63 0.00 0.00 28.75 29.18 1jns h GLU 22 CO -0.00 0.71 0.26 1.96 -0.73 0.00 0.00 179.01 181.21 1jns h GLN 23 N 0.90 1.18 -0.41 1.92 1.08 -0.55 -1.59 115.11 117.63 1jns h GLN 23 Ca 0.23 -0.24 -0.01 0.00 -1.45 0.00 0.00 58.65 57.18 1jns h GLN 23 Cb 0.07 -0.18 -0.02 0.00 -0.05 0.00 0.00 27.48 27.30 1jns h GLN 23 CO -0.03 0.99 0.21 0.82 -0.95 0.00 0.00 178.83 179.87 1jns h ILE 24 N 1.14 1.16 -0.35 2.54 2.04 -1.27 0.64 117.51 123.41 1jns h ILE 24 Ca 0.25 -0.43 -0.00 0.00 1.00 0.00 0.00 64.86 65.68 1jns h ILE 24 Cb 0.28 0.70 -0.02 0.00 -0.74 0.00 0.00 36.82 37.05 1jns h ILE 24 CO -0.01 0.17 0.21 0.11 0.00 0.00 0.00 178.15 178.63 1jns h LYS 25 N 0.52 0.48 0.88 2.37 1.57 -1.36 2.12 116.57 123.15 1jns h LYS 25 Ca 0.14 -0.05 -0.04 0.00 -1.87 0.00 0.00 60.65 58.83 1jns h LYS 25 Cb 0.08 -0.10 0.01 0.00 0.08 0.00 0.00 32.23 32.30 1jns h LYS 25 CO -0.02 0.37 -0.42 -0.97 -0.57 0.00 0.00 179.45 177.84 1jns h ASN 26 N 0.45 -1.01 0.00 0.86 -0.73 -0.80 -3.39 115.58 110.97 1jns h ASN 26 Ca 0.13 0.04 -0.29 0.00 1.87 0.00 0.00 56.30 58.04 1jns h ASN 26 Cb 0.02 0.26 -0.05 0.00 0.27 0.00 0.00 38.32 38.82 1jns h ASN 26 CO -0.02 -0.72 -2.12 0.61 -0.37 0.00 0.00 177.43 174.81 1jns n GLY 27 N -1.59 -0.29 1.29 1.57 0.00 0.22 -5.09 105.19 101.30 1jns n GLY 27 Ca -0.15 -0.13 0.00 0.00 0.00 0.00 0.00 46.02 45.74 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 -3.05 -2.82 -2.67 4.61 0.00 0.72 -4.98 120.51 112.31 1jns n ALA 28 Ca -0.34 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.05 1jns n ALA 28 Cb 0.88 0.00 0.09 0.00 0.00 0.00 0.00 19.45 20.41 1jns n ALA 28 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1jns n ASP 29 N 0.00 -1.37 -0.21 0.00 8.00 -1.26 -4.98 116.55 116.73 1jns n ASP 29 Ca 0.00 -1.91 -0.06 0.00 0.71 0.00 0.00 54.79 53.53 1jns n ASP 29 Cb 0.00 0.91 0.04 0.00 -0.02 0.00 0.00 41.12 42.04 1jns n ASP 29 CO 0.00 0.00 0.00 -0.26 -0.39 0.00 0.00 177.20 176.55 1jns h PHE 30 N 2.92 0.74 -0.63 1.24 0.04 -1.98 -2.15 116.94 117.12 1jns h PHE 30 Ca -0.25 0.02 0.00 0.00 2.80 0.00 0.00 57.97 60.54 1jns h PHE 30 Cb 1.20 -0.25 -0.03 0.00 2.20 0.00 0.00 35.95 39.07 1jns h PHE 30 CO -0.12 0.47 0.40 0.78 -0.60 0.00 0.00 178.31 179.23 1jns h GLY 31 N 0.80 0.89 1.07 -1.45 0.00 -1.96 -0.80 103.07 101.63 1jns h GLY 31 Ca 0.22 -0.35 -0.08 0.00 0.00 0.00 0.00 47.33 47.12 1jns h GLY 31 CO -0.05 0.34 0.12 1.70 0.00 0.00 0.00 176.54 178.65 1jns h LYS 32 N 0.85 1.11 -0.60 4.80 3.64 -1.91 -2.42 116.57 122.04 1jns h LYS 32 Ca 0.23 -0.29 -0.10 0.00 -1.27 0.00 0.00 60.65 59.21 1jns h LYS 32 Cb -0.07 -0.13 -0.02 0.00 -0.41 0.00 0.00 32.23 31.60 1jns h LYS 32 CO -0.05 1.01 -0.02 -0.07 -2.27 0.00 0.00 179.45 178.06 1jns h LEU 33 N 1.03 1.06 -0.36 5.20 3.38 -1.03 -2.77 115.31 121.82 1jns h LEU 33 Ca 0.21 -0.31 0.00 0.00 0.09 0.00 0.00 57.88 57.87 1jns h LEU 33 Cb 0.43 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.88 1jns h LEU 33 CO 0.01 1.11 0.24 0.00 0.09 0.00 0.00 178.44 179.89 1jns h ALA 34 N 0.99 0.46 0.02 1.53 0.00 -0.90 -0.05 119.26 121.31 1jns h ALA 34 Ca 0.17 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.05 1jns h ALA 34 Cb 0.58 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.22 1jns h ALA 34 CO 0.03 -0.08 -0.01 -0.22 0.00 0.00 0.00 179.25 178.97 1jns h LYS 35 N 0.49 -0.03 0.00 0.00 3.64 -1.31 -1.42 116.57 117.93 1jns h LYS 35 Ca 0.13 0.00 -0.06 0.00 -1.27 0.00 0.00 60.65 59.46 1jns h LYS 35 Cb -0.06 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 31.77 1jns h LYS 35 CO -0.03 -0.02 -0.22 0.87 -2.27 0.00 0.00 179.45 177.78 1jns h LYS 36 N -0.03 0.15 -0.26 1.90 1.57 -1.37 -3.33 116.57 115.20 1jns h LYS 36 Ca -0.00 -0.16 -0.20 0.00 -1.87 0.00 0.00 60.65 58.42 1jns h LYS 36 Cb 0.02 0.05 0.00 0.00 0.08 0.00 0.00 32.23 32.38 1jns h LYS 36 CO 0.00 0.91 -0.60 0.45 -0.57 0.00 0.00 179.45 179.64 1jns h HIS 37 N -0.54 1.11 0.00 -1.35 3.86 -1.07 -3.33 115.15 113.82 1jns h HIS 37 Ca -0.03 -0.42 -0.00 0.00 -1.16 0.00 0.00 60.37 58.77 1jns h HIS 37 Cb 0.99 -0.20 0.00 0.00 1.06 0.00 0.00 27.41 29.26 1jns h HIS 37 CO 0.18 1.25 -0.00 1.03 0.86 0.00 0.00 177.93 181.25 1jns h SER 38 N 0.65 -0.00 -6.18 2.45 0.87 -1.39 -3.45 113.55 106.48 1jns h SER 38 Ca -0.00 -0.05 -0.37 0.00 -1.23 0.00 0.00 61.79 60.14 1jns h SER 38 Cb 1.22 0.00 -0.14 0.00 -0.44 0.00 0.00 62.40 63.04 1jns h SER 38 CO 0.13 0.05 -0.58 -0.38 -0.53 0.00 0.00 176.83 175.52 1jns n ILE 39 N -5.07 -0.54 -4.01 2.23 5.41 -1.25 -4.81 119.36 111.32 1jns n ILE 39 Ca -0.07 -0.27 -0.08 0.00 1.00 0.00 0.00 62.75 63.32 1jns n ILE 39 Cb 0.05 -0.57 -0.09 0.00 -0.71 0.00 0.00 39.64 38.33 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 2.87 0.00 -0.32 0.00 0.13 -2.04 0.52 132.00 133.16 1jns h PRO 41 Ca -0.34 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.79 1jns h PRO 41 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 1jns h PRO 41 CO 0.59 0.00 0.00 -1.13 -0.23 0.00 0.00 178.00 177.23 1jns n SER 42 N -3.76 4.21 -0.04 1.44 3.41 -1.26 -4.39 113.62 113.23 1jns n SER 42 Ca 0.08 -2.98 -0.10 0.00 -0.26 0.00 0.00 58.87 55.60 1jns n SER 42 Cb 0.63 -0.57 -0.09 0.00 -0.26 0.00 0.00 64.21 63.92 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 2.21 -0.05 1.01 5.00 0.00 -0.25 2.25 103.07 113.25 1jns h GLY 43 Ca 0.00 0.02 0.01 0.00 0.00 0.00 0.00 47.33 47.35 1jns h GLY 43 CO 0.27 -0.02 0.64 0.50 0.00 0.00 0.00 176.54 177.93 1jns h LYS 44 N -0.94 1.31 0.06 4.80 1.57 -1.78 0.26 116.57 121.85 1jns h LYS 44 Ca -0.00 -0.09 -0.37 0.00 -1.87 0.00 0.00 60.65 58.31 1jns h LYS 44 Cb 0.65 -0.29 -0.04 0.00 0.08 0.00 0.00 32.23 32.62 1jns h LYS 44 CO 0.01 0.88 -2.19 -2.13 -0.57 0.00 0.00 179.45 175.45 1jns n ARG 45 N -4.38 0.69 0.21 3.15 3.00 -1.24 -4.12 116.66 113.98 1jns n ARG 45 Ca 0.12 0.23 0.06 0.00 -0.00 0.00 0.00 57.85 58.26 1jns n ARG 45 Cb 0.02 -1.62 0.46 0.00 0.00 0.00 0.00 32.46 31.33 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 1.23 0.00 1.45 5.14 0.00 0.37 0.90 103.07 112.15 1jns h GLY 46 Ca -0.50 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.83 1jns h GLY 46 CO -0.04 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.11 1jns n GLY 47 N -0.48 -0.77 2.68 4.60 0.00 0.92 0.12 105.19 112.26 1jns n GLY 47 Ca -0.02 -0.08 -0.05 0.00 0.00 0.00 0.00 46.02 45.87 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 -1.22 -1.59 0.19 1.61 -0.08 -0.14 -4.40 116.55 110.91 1jns n ASP 48 Ca 0.09 -1.97 0.04 0.00 -1.51 0.00 0.00 54.79 51.44 1jns n ASP 48 Cb 0.12 0.90 0.36 0.00 2.34 0.00 0.00 41.12 44.84 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 3.40 0.00 0.00 -2.67 3.38 -0.94 -3.45 115.31 115.03 1jns h LEU 49 Ca -0.20 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.77 1jns h LEU 49 Cb 1.17 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.92 1jns h LEU 49 CO -0.10 0.38 0.00 0.61 0.09 0.00 0.00 178.44 179.42 1jns n GLY 50 N -0.08 0.45 3.42 0.83 0.00 -1.26 -4.94 105.19 103.61 1jns n GLY 50 Ca -0.01 -1.77 -0.33 0.00 0.00 0.00 0.00 46.02 43.91 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 3.25 0.12 1.61 2.12 -1.26 -1.71 118.70 122.83 1jns s GLU 51 Ca 0.00 -0.65 0.01 0.00 0.36 0.00 0.00 54.97 54.68 1jns s GLU 51 Cb 0.00 -2.63 -0.04 0.00 0.26 0.00 0.00 34.13 31.72 1jns s GLU 51 CO 0.00 0.31 -0.02 -0.59 -0.54 0.00 0.00 175.26 174.42 1jns s PHE 52 N 0.11 0.91 -0.54 5.30 -0.12 -0.57 -4.89 117.98 118.19 1jns s PHE 52 Ca -0.05 -1.01 -0.04 0.00 -0.05 0.00 0.00 56.93 55.77 1jns s PHE 52 Cb -0.15 -0.54 -0.06 0.00 -0.63 0.00 0.00 43.02 41.64 1jns s PHE 52 CO 0.04 -0.26 1.92 0.54 -0.05 0.00 0.00 175.22 177.42 1jns n ARG 53 N -0.08 1.49 -2.55 1.99 1.74 -1.26 -1.09 116.66 116.91 1jns n ARG 53 Ca -0.10 -1.06 -0.15 0.00 -0.77 0.00 0.00 57.85 55.78 1jns n ARG 53 Cb 0.62 -2.19 -0.03 0.00 -1.02 0.00 0.00 32.46 29.84 1jns n ARG 53 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1jns n GLN 54 N 3.90 -0.95 -2.66 5.56 10.64 -1.26 -4.50 117.38 128.11 1jns n GLN 54 Ca 0.32 0.05 -0.04 0.00 -1.83 0.00 0.00 57.00 55.50 1jns n GLN 54 Cb 0.20 -1.76 0.04 0.00 -0.86 0.00 0.00 30.24 27.86 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 -0.67 -0.86 2.15 2.61 0.00 -1.26 -4.61 105.19 102.54 1jns n GLY 55 Ca 0.04 0.28 0.00 0.00 0.00 0.00 0.00 46.02 46.35 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 -0.15 0.00 -0.33 1.61 10.64 -1.26 -4.96 117.38 122.93 1jns n GLN 56 Ca -0.18 0.00 -0.03 0.00 -1.83 0.00 0.00 57.00 54.96 1jns n GLN 56 Cb 0.70 0.00 0.09 0.00 -0.86 0.00 0.00 30.24 30.17 1jns n GLN 56 CO 0.00 0.00 0.00 1.98 -1.83 0.00 0.00 177.06 177.21 1jns h MET 57 N 0.00 1.18 -1.88 2.61 4.05 -1.96 -3.44 114.93 115.49 1jns h MET 57 Ca 0.00 -0.07 0.04 0.00 -0.28 0.00 0.00 59.70 59.39 1jns h MET 57 Cb 0.00 -0.27 -0.23 0.00 -0.80 0.00 0.00 31.60 30.31 1jns h MET 57 CO 0.00 0.78 0.13 0.54 0.23 0.00 0.00 176.91 178.59 1jns s VAL 58 N -6.13 0.00 0.09 -5.77 0.11 -1.26 -5.04 120.40 102.40 1jns s VAL 58 Ca -0.13 0.00 -0.22 0.00 -2.93 0.00 0.00 61.98 58.70 1jns s VAL 58 Cb 0.17 -1.00 -0.14 0.00 -1.53 0.00 0.00 36.38 33.88 1jns s VAL 58 CO 0.80 0.00 1.73 1.55 -3.33 0.00 0.00 175.10 175.85 1jns h PRO 59 N 6.46 0.05 -1.50 1.54 0.13 -1.97 -2.42 132.00 134.29 1jns h PRO 59 Ca -0.29 -0.00 0.48 0.00 -0.87 0.00 0.00 66.00 65.31 1jns h PRO 59 Cb 1.21 -0.01 -0.12 0.00 0.13 0.00 0.00 31.00 32.21 1jns h PRO 59 CO 0.15 0.05 1.01 0.00 -0.23 0.00 0.00 178.00 178.99 1jns h ALA 60 N 0.99 3.07 -1.01 -0.56 0.00 -1.96 1.00 119.26 120.79 1jns h ALA 60 Ca 0.01 0.07 0.01 0.00 0.00 0.00 0.00 54.91 55.00 1jns h ALA 60 Cb 0.02 0.20 -0.05 0.00 0.00 0.00 0.00 17.79 17.96 1jns h ALA 60 CO -0.00 -1.70 0.67 0.35 0.00 0.00 0.00 179.25 178.57 1jns h PHE 61 N 0.03 1.27 -1.01 0.00 3.57 -1.84 -1.66 116.94 117.31 1jns h PHE 61 Ca 0.86 0.03 0.01 0.00 3.53 0.00 0.00 57.97 62.40 1jns h PHE 61 Cb 2.96 -0.43 -0.05 0.00 2.79 0.00 0.00 35.95 41.22 1jns h PHE 61 CO -0.00 0.80 0.67 0.22 -2.23 0.00 0.00 178.31 177.76 1jns h ASP 62 N 1.37 1.15 -0.96 0.41 1.82 0.92 0.68 116.42 121.81 1jns h ASP 62 Ca 0.37 -0.03 0.06 0.00 -0.39 0.00 0.00 57.03 57.04 1jns h ASP 62 Cb -0.16 -0.29 -0.06 0.00 0.68 0.00 0.00 39.33 39.50 1jns h ASP 62 CO -0.08 0.83 0.62 0.50 -1.61 0.00 0.00 179.24 179.50 1jns h LYS 63 N 1.36 1.10 0.09 0.28 3.64 -1.26 -3.07 116.57 118.71 1jns h LYS 63 Ca 0.37 -0.07 -0.35 0.00 -1.27 0.00 0.00 60.65 59.33 1jns h LYS 63 Cb -0.15 -0.25 -0.03 0.00 -0.41 0.00 0.00 32.23 31.39 1jns h LYS 63 CO -0.08 0.73 -1.96 1.55 -2.27 0.00 0.00 179.45 177.41 1jns n VAL 64 N -4.53 1.70 0.02 2.00 3.14 -0.44 -3.19 118.33 117.04 1jns n VAL 64 Ca 0.14 -0.54 0.22 0.00 -2.96 0.00 0.00 64.34 61.20 1jns n VAL 64 Cb 0.17 -1.75 0.73 0.00 -1.06 0.00 0.00 33.84 31.93 1jns n VAL 64 CO 0.00 0.00 0.00 1.62 -6.46 0.00 0.00 176.83 171.99 1jns h VAL 65 N -0.14 0.45 -0.43 1.55 3.04 0.27 1.65 116.25 122.64 1jns h VAL 65 Ca -0.44 0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.25 1jns h VAL 65 Cb 1.89 0.63 0.00 0.00 -2.01 0.00 0.00 31.29 31.80 1jns h VAL 65 CO 0.00 0.00 0.00 0.49 -1.01 0.00 0.00 177.57 177.05 1jns n PHE 66 N -3.90 0.56 0.00 3.17 3.01 -1.16 -4.66 117.46 114.47 1jns n PHE 66 Ca 0.10 -0.28 0.00 0.00 1.01 0.00 0.00 57.45 58.28 1jns n PHE 66 Cb 0.69 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 40.16 1jns n PHE 66 CO 0.00 0.00 0.00 0.45 1.01 0.00 0.00 176.76 178.22 1jns n SER 67 N 1.52 0.00 -4.84 4.37 2.88 0.56 -5.01 113.62 113.11 1jns n SER 67 Ca 0.20 0.00 -0.32 0.00 -1.33 0.00 0.00 58.87 57.42 1jns n SER 67 Cb 0.61 0.00 -0.00 0.00 -0.75 0.00 0.00 64.21 64.07 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 -2.21 2.74 0.00 0.00 -0.04 -1.26 -4.78 135.00 129.44 1jns n PRO 69 Ca 0.07 -2.52 0.00 0.00 -0.04 0.00 0.00 63.50 61.01 1jns n PRO 69 Cb 0.54 -3.24 0.00 0.00 -0.04 0.00 0.00 33.50 30.76 1jns n PRO 69 CO 0.00 0.00 0.00 1.55 -0.04 0.00 0.00 175.50 177.01 1jns n VAL 70 N 5.15 0.00 -2.18 0.52 3.14 -1.26 -4.45 118.33 119.25 1jns n VAL 70 Ca 0.52 0.00 -0.07 0.00 -2.96 0.00 0.00 64.34 61.83 1jns n VAL 70 Cb 0.39 0.00 -0.02 0.00 -1.06 0.00 0.00 33.84 33.15 1jns n VAL 70 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 1jns n LEU 71 N 0.00 -0.15 -3.69 6.55 -0.00 0.48 -4.81 117.00 115.38 1jns n LEU 71 Ca 0.00 -0.23 -0.29 0.00 -0.00 0.00 0.00 56.01 55.49 1jns n LEU 71 Cb 0.00 -0.29 -0.15 0.00 -0.00 0.00 0.00 43.42 42.98 1jns n LEU 71 CO 0.00 0.03 -0.33 -0.70 -0.00 0.00 0.00 177.39 176.39 1jns s GLU 72 N -2.40 0.59 -0.65 1.47 2.12 -1.26 -4.94 118.70 113.62 1jns s GLU 72 Ca 0.13 -0.89 -0.33 0.00 0.36 0.00 0.00 54.97 54.24 1jns s GLU 72 Cb -0.07 -1.80 -0.15 0.00 0.26 0.00 0.00 34.13 32.36 1jns s GLU 72 CO 0.18 -0.97 2.43 -2.30 -0.54 0.00 0.00 175.26 174.07 1jns n PRO 73 N 4.96 0.52 -3.74 4.30 -0.02 -1.26 -4.60 135.00 135.16 1jns n PRO 73 Ca -0.04 0.07 -0.36 0.00 -2.02 0.00 0.00 63.50 61.16 1jns n PRO 73 Cb 0.42 -2.20 -0.07 0.00 -0.02 0.00 0.00 33.50 31.64 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 8.94 5.41 -3.94 3.45 2.01 -0.69 -4.92 115.64 125.89 1jns s THR 74 Ca 1.18 0.29 0.00 0.00 0.31 0.00 0.00 61.69 63.48 1jns s THR 74 Cb -0.94 -3.49 0.00 0.00 0.01 0.00 0.00 72.50 68.09 1jns s THR 74 CO 0.46 0.50 0.00 0.61 -0.69 0.00 0.00 174.62 175.50 1jns n GLY 75 N 2.84 0.88 3.70 4.40 0.00 -1.26 -0.49 105.19 115.26 1jns n GLY 75 Ca -0.17 -2.00 -0.42 0.00 0.00 0.00 0.00 46.02 43.43 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 -1.43 4.31 0.25 1.61 0.04 -1.26 -5.00 135.00 133.53 1jns s PRO 76 Ca 0.00 2.01 -0.01 0.00 0.04 0.00 0.00 61.00 63.03 1jns s PRO 76 Cb 0.00 -3.40 -0.04 0.00 0.04 0.00 0.00 34.50 31.10 1jns s PRO 76 CO 0.00 -0.48 0.46 -1.17 0.04 0.00 0.00 177.00 175.85 1jns s LEU 77 N 1.65 4.15 -0.03 -3.56 2.96 0.88 -4.81 118.68 119.91 1jns s LEU 77 Ca 0.64 0.47 -0.30 0.00 -0.22 0.00 0.00 54.13 54.72 1jns s LEU 77 Cb -0.34 -3.27 -0.05 0.00 0.50 0.00 0.00 46.19 43.03 1jns s LEU 77 CO 0.29 -0.13 1.39 -2.28 -1.32 0.00 0.00 176.35 174.29 1jns s HIS 78 N -2.02 2.80 0.04 5.38 5.65 -1.26 -1.00 115.29 124.88 1jns s HIS 78 Ca 0.40 0.82 -0.01 0.00 0.25 0.00 0.00 55.06 56.52 1jns s HIS 78 Cb -0.11 -3.64 -0.03 0.00 -1.18 0.00 0.00 32.58 27.62 1jns s HIS 78 CO 0.31 -2.37 -0.03 -0.08 -0.65 0.00 0.00 174.74 171.92 1jns s THR 79 N 2.69 0.18 0.46 0.89 -1.32 -0.24 -4.86 115.64 113.44 1jns s THR 79 Ca 0.63 -1.45 0.11 0.00 -1.21 0.00 0.00 61.69 59.77 1jns s THR 79 Cb -0.30 -1.03 0.26 0.00 -1.51 0.00 0.00 72.50 69.93 1jns s THR 79 CO 0.25 -0.80 2.10 1.56 -2.21 0.00 0.00 174.62 175.52 1jns h GLN 80 N 3.73 0.27 0.00 7.08 4.20 -2.01 -0.70 115.11 127.68 1jns h GLN 80 Ca -0.33 -0.02 0.00 0.00 0.06 0.00 0.00 58.65 58.36 1jns h GLN 80 Cb 1.17 -0.06 0.00 0.00 0.30 0.00 0.00 27.48 28.89 1jns h GLN 80 CO 0.56 0.19 0.00 1.19 -0.67 0.00 0.00 178.83 180.10 1jns n PHE 81 N -4.50 0.00 0.00 2.96 3.72 -1.26 -4.99 117.46 113.39 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 -0.44 0.00 0.00 -0.94 0.00 0.00 39.48 38.18 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 0.82 0.52 3.48 1.37 0.00 -0.27 -4.89 105.19 106.21 1jns n GLY 82 Ca 0.07 -1.12 -0.35 0.00 0.00 0.00 0.00 46.02 44.63 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 -1.06 3.06 -0.21 1.61 2.02 -0.53 -1.08 117.35 121.17 1jns s TYR 83 Ca 0.00 -0.37 -0.06 0.00 -0.37 0.00 0.00 57.07 56.27 1jns s TYR 83 Cb 0.00 -2.07 -0.03 0.00 -0.40 0.00 0.00 41.96 39.46 1jns s TYR 83 CO 0.00 -0.17 0.03 -1.01 -1.57 0.00 0.00 175.55 172.83 1jns s HIS 84 N 0.87 3.09 -0.19 2.71 3.76 -0.17 -1.26 115.29 124.09 1jns s HIS 84 Ca 0.01 -0.35 -0.05 0.00 -0.15 0.00 0.00 55.06 54.52 1jns s HIS 84 Cb -0.14 -2.13 -0.02 0.00 1.11 0.00 0.00 32.58 31.39 1jns s HIS 84 CO 0.02 -0.21 -0.00 -1.50 -0.85 0.00 0.00 174.74 172.20 1jns s ILE 85 N 1.08 3.95 -0.09 0.60 2.07 -0.89 -0.09 121.20 127.83 1jns s ILE 85 Ca 0.03 -0.32 0.04 0.00 -1.41 0.00 0.00 60.65 59.00 1jns s ILE 85 Cb -0.14 -2.78 -0.00 0.00 0.13 0.00 0.00 42.46 39.67 1jns s ILE 85 CO 0.02 0.44 -0.24 -0.63 -1.91 0.00 0.00 174.94 172.62 1jns s ILE 86 N 0.90 2.05 -0.17 2.00 1.01 0.36 -1.94 121.20 125.40 1jns s ILE 86 Ca 0.01 -1.02 -0.17 0.00 0.00 0.00 0.00 60.65 59.47 1jns s ILE 86 Cb -0.14 -1.77 -0.04 0.00 0.01 0.00 0.00 42.46 40.52 1jns s ILE 86 CO 0.02 0.56 0.44 -0.54 0.00 0.00 0.00 174.94 175.42 1jns s LYS 87 N 0.28 4.24 -0.15 2.79 1.02 -0.53 -1.71 119.74 125.68 1jns s LYS 87 Ca -0.17 0.32 -0.03 0.00 0.02 0.00 0.00 55.97 56.11 1jns s LYS 87 Cb -0.17 -3.50 -0.03 0.00 -0.52 0.00 0.00 37.83 33.61 1jns s LYS 87 CO 0.08 0.02 -0.05 0.08 -0.92 0.00 0.00 175.35 174.55 1jns s VAL 88 N 1.12 3.75 0.00 3.17 1.01 -1.26 -1.90 120.40 126.28 1jns s VAL 88 Ca 0.22 -0.41 0.00 0.00 0.00 0.00 0.00 61.98 61.79 1jns s VAL 88 Cb -0.15 -2.63 0.00 0.00 0.00 0.00 0.00 36.38 33.60 1jns s VAL 88 CO 0.09 0.50 0.00 0.18 0.00 0.00 0.00 175.10 175.87 1jns n LEU 89 N 3.51 0.00 0.00 3.92 4.77 0.35 0.18 117.00 129.73 1jns n LEU 89 Ca -0.17 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.81 1jns n LEU 89 Cb 0.53 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.62 1jns n LEU 89 CO 0.32 0.00 0.00 -1.22 -1.33 0.00 0.00 177.39 175.16 1jns n TYR 90 N 0.00 0.00 -3.50 -1.77 4.02 -1.26 -2.60 117.16 112.05 1jns n TYR 90 Ca 0.00 0.00 -0.20 0.00 -0.01 0.00 0.00 57.90 57.69 1jns n TYR 90 Cb 0.00 0.00 0.08 0.00 -0.02 0.00 0.00 39.34 39.40 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 -6.93 0.00 -0.72 3.00 -1.20 -4.83 116.66 105.98 1jns n ARG 91 Ca 0.00 0.83 0.00 0.00 -0.00 0.00 0.00 57.85 58.68 1jns n ARG 91 Cb 0.00 -5.83 0.00 0.00 0.00 0.00 0.00 32.46 26.63 1jns n ARG 91 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.63 177.90