#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1knl n GLY 5 N 0.00 -2.41 1.99 0.44 0.00 -1.26 -4.77 105.19 99.18 1knl n GLY 5 Ca 0.00 -1.47 -0.04 0.00 0.00 0.00 0.00 46.02 44.51 1knl n GLY 5 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1knl n GLY 6 N -2.08 1.33 3.76 -0.02 0.00 -0.85 -4.70 105.19 102.63 1knl n GLY 6 Ca 0.00 -1.12 -0.36 0.00 0.00 0.00 0.00 46.02 44.55 1knl n GLY 6 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1knl s GLN 7 N -2.04 3.01 -0.29 1.61 -0.21 -1.24 -0.66 119.66 119.84 1knl s GLN 7 Ca 0.09 1.81 0.02 0.00 0.02 0.00 0.00 55.36 57.30 1knl s GLN 7 Cb -0.02 -1.94 0.08 0.00 1.00 0.00 0.00 33.01 32.13 1knl s GLN 7 CO 0.05 -1.17 -0.00 0.42 -2.12 0.00 0.00 175.29 172.47 1knl s ILE 8 N -1.60 1.81 -0.17 1.08 -1.09 -1.26 -4.35 121.20 115.62 1knl s ILE 8 Ca 0.77 -1.73 -0.07 0.00 -2.23 0.00 0.00 60.65 57.40 1knl s ILE 8 Cb -0.30 -2.18 -0.04 0.00 -1.58 0.00 0.00 42.46 38.36 1knl s ILE 8 CO 0.32 -0.35 0.06 -0.75 -1.23 0.00 0.00 174.94 172.99 1knl s LYS 9 N 1.20 3.84 0.10 2.79 2.20 -0.31 -0.76 119.74 128.80 1knl s LYS 9 Ca 0.02 -0.33 -0.31 0.00 -0.36 0.00 0.00 55.97 54.99 1knl s LYS 9 Cb -0.19 -3.17 -0.07 0.00 -1.51 0.00 0.00 37.83 32.89 1knl s LYS 9 CO -0.10 0.36 1.25 0.20 -0.36 0.00 0.00 175.35 176.71 1knl s GLY 10 N 0.13 2.34 0.08 5.54 0.00 0.56 -0.49 107.32 115.49 1knl s GLY 10 Ca 0.05 0.95 -0.21 0.00 0.00 0.00 0.00 44.72 45.51 1knl s GLY 10 CO 0.01 2.09 1.63 -2.08 0.00 0.00 0.00 173.10 174.74 1knl h VAL 11 N 4.29 1.15 -0.25 1.40 2.07 -1.14 0.12 116.25 123.88 1knl h VAL 11 Ca -0.42 -0.44 -0.13 0.00 0.82 0.00 0.00 66.70 66.54 1knl h VAL 11 Cb 1.21 1.17 -0.01 0.00 -1.52 0.00 0.00 31.29 32.14 1knl h VAL 11 CO 0.81 0.14 -0.37 1.23 0.02 0.00 0.00 177.57 179.40 1knl h GLY 12 N 0.09 0.61 0.66 2.17 0.00 -1.45 -3.29 103.07 101.85 1knl h GLY 12 Ca 0.05 -0.58 -0.23 0.00 0.00 0.00 0.00 47.33 46.57 1knl h GLY 12 CO -0.00 0.53 -1.77 -1.14 0.00 0.00 0.00 176.54 174.15 1knl n SER 13 N -4.05 0.58 -0.59 0.19 3.41 -1.21 -4.97 113.62 106.98 1knl n SER 13 Ca -0.01 0.26 -0.08 0.00 -0.26 0.00 0.00 58.87 58.78 1knl n SER 13 Cb 0.49 0.48 -0.03 0.00 -0.26 0.00 0.00 64.21 64.89 1knl n SER 13 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1knl n GLY 14 N 1.50 0.91 3.58 5.00 0.00 0.03 -4.98 105.19 111.22 1knl n GLY 14 Ca -0.16 -0.27 -0.25 0.00 0.00 0.00 0.00 46.02 45.33 1knl n GLY 14 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1knl s ARG 15 N -2.34 2.08 0.08 1.61 0.52 -1.25 -4.68 118.95 114.97 1knl s ARG 15 Ca 0.00 -1.41 0.01 0.00 -0.52 0.00 0.00 55.73 53.80 1knl s ARG 15 Cb 0.00 -2.09 -0.04 0.00 0.52 0.00 0.00 34.95 33.34 1knl s ARG 15 CO 0.00 0.39 0.23 0.00 0.02 0.00 0.00 175.30 175.94 1knl s LEU 17 N -2.69 4.35 -0.02 0.00 2.96 0.06 -1.29 118.68 122.03 1knl s LEU 17 Ca 0.35 2.35 -0.01 0.00 -0.22 0.00 0.00 54.13 56.61 1knl s LEU 17 Cb -0.12 -3.54 0.03 0.00 0.50 0.00 0.00 46.19 43.05 1knl s LEU 17 CO 0.28 -0.91 0.05 -0.62 -1.32 0.00 0.00 176.35 173.82 1knl s ASP 18 N 3.08 0.03 -0.36 3.68 -1.08 -0.17 -4.45 116.67 117.38 1knl s ASP 18 Ca 0.75 0.08 -0.25 0.00 -0.52 0.00 0.00 52.55 52.60 1knl s ASP 18 Cb -0.36 -0.01 0.01 0.00 -1.46 0.00 0.00 42.92 41.10 1knl s ASP 18 CO 0.31 -0.11 0.89 -0.69 0.52 0.00 0.00 175.17 176.10 1knl s VAL 19 N 0.90 4.62 0.06 1.11 1.01 -0.74 -1.68 120.40 125.69 1knl s VAL 19 Ca -0.07 1.13 -0.36 0.00 0.00 0.00 0.00 61.98 62.68 1knl s VAL 19 Cb -0.10 -4.30 -0.15 0.00 0.00 0.00 0.00 36.38 31.82 1knl s VAL 19 CO -0.03 -0.50 1.52 -2.65 0.00 0.00 0.00 175.10 173.44 1knl n PRO 20 N 6.67 1.63 -1.73 2.72 -0.02 -1.26 -1.70 135.00 141.31 1knl n PRO 20 Ca 0.06 0.59 -0.21 0.00 -2.02 0.00 0.00 63.50 61.92 1knl n PRO 20 Cb 0.48 -2.30 -0.08 0.00 -0.02 0.00 0.00 33.50 31.58 1knl n PRO 20 CO 0.00 0.00 0.00 -0.25 1.98 0.00 0.00 175.50 177.23 1knl n ASP 21 N 3.53 -5.59 -3.05 2.55 8.00 -1.26 -2.13 116.55 118.59 1knl n ASP 21 Ca 0.19 0.43 -0.21 0.00 0.71 0.00 0.00 54.79 55.91 1knl n ASP 21 Cb 0.23 -4.88 0.01 0.00 -0.02 0.00 0.00 41.12 36.46 1knl n ASP 21 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1knl n ALA 22 N 0.85 -0.97 -1.76 2.24 0.00 -0.69 -4.94 120.51 115.25 1knl n ALA 22 Ca -0.22 0.17 -0.37 0.00 0.00 0.00 0.00 53.44 53.02 1knl n ALA 22 Cb 0.69 -2.97 0.03 0.00 0.00 0.00 0.00 19.45 17.20 1knl n ALA 22 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1knl s SER 23 N -2.58 5.43 -0.10 0.00 0.15 -0.91 -4.94 113.70 110.76 1knl s SER 23 Ca 0.28 2.47 0.13 0.00 0.70 0.00 0.00 55.95 59.54 1knl s SER 23 Cb -0.14 -2.61 0.30 0.00 -1.71 0.00 0.00 66.02 61.86 1knl s SER 23 CO 0.35 -1.43 1.21 0.35 1.20 0.00 0.00 173.24 174.91 1knl n THR 24 N -1.19 1.67 -2.88 6.45 -2.24 -1.26 -4.91 114.28 109.92 1knl n THR 24 Ca 0.11 -1.70 -0.41 0.00 -2.27 0.00 0.00 64.05 59.78 1knl n THR 24 Cb 0.48 0.03 -0.04 0.00 -2.10 0.00 0.00 70.33 68.70 1knl n THR 24 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 1knl s SER 25 N -1.93 7.01 0.29 3.42 0.01 -1.26 -5.01 113.70 116.23 1knl s SER 25 Ca 0.27 1.23 -0.29 0.00 1.31 0.00 0.00 55.95 58.47 1knl s SER 25 Cb 0.21 -2.46 -0.13 0.00 0.21 0.00 0.00 66.02 63.85 1knl s SER 25 CO 0.06 -0.36 1.25 0.47 0.41 0.00 0.00 173.24 175.07 1knl n ASP 26 N 4.96 2.33 0.00 2.44 9.92 -1.26 -2.50 116.55 132.44 1knl n ASP 26 Ca 0.04 1.18 0.00 0.00 -0.53 0.00 0.00 54.79 55.48 1knl n ASP 26 Cb 0.49 -1.41 0.00 0.00 -0.64 0.00 0.00 41.12 39.57 1knl n ASP 26 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1knl n GLY 27 N 1.34 0.68 3.67 0.44 0.00 -0.21 -5.01 105.19 106.10 1knl n GLY 27 Ca 0.08 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.68 1knl n GLY 27 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1knl s THR 28 N -2.45 4.10 0.28 2.61 2.01 -1.04 -4.82 115.64 116.32 1knl s THR 28 Ca 0.00 1.36 -0.29 0.00 0.31 0.00 0.00 61.69 63.06 1knl s THR 28 Cb 0.00 -3.88 -0.09 0.00 0.01 0.00 0.00 72.50 68.54 1knl s THR 28 CO 0.00 -0.09 1.18 -1.58 -0.69 0.00 0.00 174.62 173.44 1knl s GLN 29 N 3.31 4.53 0.69 4.92 0.74 -1.26 -1.63 119.66 130.95 1knl s GLN 29 Ca 0.59 1.94 -0.12 0.00 0.05 0.00 0.00 55.36 57.82 1knl s GLN 29 Cb -0.25 -3.16 0.01 0.00 1.10 0.00 0.00 33.01 30.70 1knl s GLN 29 CO 0.19 0.04 1.06 -0.51 -0.55 0.00 0.00 175.29 175.52 1knl s LEU 30 N -1.29 3.19 0.22 3.68 2.01 -0.47 -4.48 118.68 121.54 1knl s LEU 30 Ca 0.48 1.68 -0.00 0.00 0.01 0.00 0.00 54.13 56.29 1knl s LEU 30 Cb -0.34 -4.51 -0.04 0.00 0.01 0.00 0.00 46.19 41.31 1knl s LEU 30 CO 0.43 -1.46 0.18 0.00 1.01 0.00 0.00 176.35 176.51 1knl s GLN 31 N -4.85 1.31 0.15 1.70 -2.07 -0.67 -1.65 119.66 113.59 1knl s GLN 31 Ca 0.59 -1.67 -0.18 0.00 -1.82 0.00 0.00 55.36 52.29 1knl s GLN 31 Cb -0.15 0.29 -0.07 0.00 -1.09 0.00 0.00 33.01 31.99 1knl s GLN 31 CO 0.52 -0.45 0.62 -0.51 -1.32 0.00 0.00 175.29 174.14 1knl s LEU 32 N -3.18 4.40 -0.02 2.60 1.43 0.24 -1.00 118.68 123.14 1knl s LEU 32 Ca 0.38 1.25 -0.20 0.00 -1.03 0.00 0.00 54.13 54.53 1knl s LEU 32 Cb 0.06 -3.27 0.04 0.00 0.03 0.00 0.00 46.19 43.05 1knl s LEU 32 CO 0.14 0.13 0.44 0.86 0.23 0.00 0.00 176.35 178.15 1knl s TRP 33 N -1.38 -0.35 0.08 0.29 -0.11 -0.41 -1.05 118.94 116.01 1knl s TRP 33 Ca 0.37 0.56 -0.36 0.00 1.22 0.00 0.00 56.10 57.88 1knl s TRP 33 Cb -0.17 0.21 -0.18 0.00 -1.50 0.00 0.00 33.47 31.83 1knl s TRP 33 CO 0.20 -0.47 1.09 -0.25 -4.62 0.00 0.00 176.95 172.90 1knl n ASP 34 N 1.12 0.53 -4.76 5.86 8.00 -1.26 -0.60 116.55 125.44 1knl n ASP 34 Ca -0.21 1.14 -0.41 0.00 0.71 0.00 0.00 54.79 56.03 1knl n ASP 34 Cb 0.56 -1.05 -0.03 0.00 -0.02 0.00 0.00 41.12 40.59 1knl n ASP 34 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1knl n HIS 36 N 1.35 -1.58 0.54 0.00 1.44 -1.26 -5.05 115.22 110.66 1knl n HIS 36 Ca 0.01 -1.07 0.09 0.00 -2.01 0.00 0.00 57.72 54.74 1knl n HIS 36 Cb 0.43 0.46 0.25 0.00 0.12 0.00 0.00 29.99 31.24 1knl n HIS 36 CO 0.00 0.00 0.00 -1.13 -2.81 0.00 0.00 176.34 172.40 1knl n SER 37 N -1.41 2.60 -4.75 4.39 3.41 -1.26 -4.86 113.62 111.73 1knl n SER 37 Ca -0.04 -1.95 -0.38 0.00 -0.26 0.00 0.00 58.87 56.24 1knl n SER 37 Cb 0.32 -0.29 0.05 0.00 -0.26 0.00 0.00 64.21 64.03 1knl n SER 37 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1knl s GLY 38 N -1.15 2.88 0.53 5.00 0.00 -1.26 -4.90 107.32 108.42 1knl s GLY 38 Ca 0.34 1.30 0.29 0.00 0.00 0.00 0.00 44.72 46.64 1knl s GLY 38 CO 0.24 1.80 2.07 -0.91 0.00 0.00 0.00 173.10 176.30 1knl h THR 39 N 1.25 0.49 0.00 0.90 1.35 -1.96 -1.83 112.91 113.11 1knl h THR 39 Ca -0.51 -0.53 0.00 0.00 -0.55 0.00 0.00 66.41 64.83 1knl h THR 39 Cb 1.31 1.35 0.00 0.00 -1.73 0.00 0.00 68.15 69.08 1knl h THR 39 CO 0.56 0.11 0.00 -0.46 -0.25 0.00 0.00 175.52 175.48 1knl n ASN 40 N -3.56 0.00 0.00 5.36 6.94 -1.26 -2.51 115.26 120.24 1knl n ASN 40 Ca -0.02 -0.76 0.00 0.00 -0.02 0.00 0.00 54.58 53.78 1knl n ASN 40 Cb 0.24 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.66 1knl n ASN 40 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1knl n GLN 41 N -0.91 1.67 -3.60 -3.83 6.02 -0.69 -1.79 117.38 114.25 1knl n GLN 41 Ca 0.13 -1.14 -0.40 0.00 -0.01 0.00 0.00 57.00 55.58 1knl n GLN 41 Cb 0.06 -0.96 -0.11 0.00 1.02 0.00 0.00 30.24 30.24 1knl n GLN 41 CO 0.00 0.00 0.00 -0.65 -1.01 0.00 0.00 177.06 175.40 1knl s GLN 42 N -0.65 3.06 -0.16 -1.09 -1.52 -1.04 -3.71 119.66 114.55 1knl s GLN 42 Ca 0.00 -0.92 -0.01 0.00 -1.95 0.00 0.00 55.36 52.49 1knl s GLN 42 Cb 0.00 -3.71 -0.01 0.00 -0.22 0.00 0.00 33.01 29.07 1knl s GLN 42 CO 0.00 -0.59 -0.13 -1.58 -0.25 0.00 0.00 175.29 172.74 1knl s TRP 43 N 1.60 2.82 -0.22 0.91 0.52 0.17 -4.37 118.94 120.37 1knl s TRP 43 Ca 0.03 -0.91 -0.07 0.00 0.02 0.00 0.00 56.10 55.18 1knl s TRP 43 Cb -0.18 -1.91 -0.03 0.00 -1.15 0.00 0.00 33.47 30.19 1knl s TRP 43 CO 0.07 -0.41 0.06 0.00 0.02 0.00 0.00 176.95 176.70 1knl s ALA 44 N 0.78 3.24 -0.09 0.98 0.00 0.09 -2.00 121.76 124.75 1knl s ALA 44 Ca -0.05 -0.96 -0.26 0.00 0.00 0.00 0.00 51.96 50.69 1knl s ALA 44 Cb -0.15 -1.98 -0.02 0.00 0.00 0.00 0.00 23.12 20.96 1knl s ALA 44 CO 0.01 -0.18 0.83 0.00 0.00 0.00 0.00 175.76 176.42 1knl s ALA 45 N 1.05 3.37 0.32 0.00 0.00 -1.26 -0.81 121.76 124.44 1knl s ALA 45 Ca 0.04 0.20 0.08 0.00 0.00 0.00 0.00 51.96 52.28 1knl s ALA 45 Cb -0.14 -3.18 -0.03 0.00 0.00 0.00 0.00 23.12 19.77 1knl s ALA 45 CO 0.03 -0.38 0.21 0.95 0.00 0.00 0.00 175.76 176.57 1knl s THR 46 N 1.45 3.44 0.47 0.00 -4.23 -0.74 -4.98 115.64 111.05 1knl s THR 46 Ca 0.42 -1.52 0.22 0.00 -1.18 0.00 0.00 61.69 59.62 1knl s THR 46 Cb -0.18 -3.11 0.26 0.00 1.34 0.00 0.00 72.50 70.81 1knl s THR 46 CO 0.18 -0.21 2.08 0.44 -0.54 0.00 0.00 174.62 176.58 1knl h ASP 47 N 1.42 0.00 0.00 3.99 3.32 -1.97 -1.74 116.42 121.44 1knl h ASP 47 Ca -0.45 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.60 1knl h ASP 47 Cb 1.25 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.80 1knl h ASP 47 CO 0.60 0.11 0.00 0.00 -1.72 0.00 0.00 179.24 178.23 1knl n ALA 48 N -2.40 2.46 -0.54 3.45 0.00 -1.26 -4.87 120.51 117.35 1knl n ALA 48 Ca -0.02 -0.14 0.00 0.00 0.00 0.00 0.00 53.44 53.27 1knl n ALA 48 Cb 0.19 -1.37 0.00 0.00 0.00 0.00 0.00 19.45 18.28 1knl n ALA 48 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1knl n GLY 49 N 0.60 0.74 3.91 0.00 0.00 -0.65 -4.85 105.19 104.94 1knl n GLY 49 Ca 0.17 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.92 1knl n GLY 49 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1knl s GLU 50 N -0.46 3.32 -0.27 1.61 2.02 -1.25 -0.58 118.70 123.08 1knl s GLU 50 Ca 0.00 0.17 0.03 0.00 0.02 0.00 0.00 54.97 55.19 1knl s GLU 50 Cb 0.00 -2.31 0.07 0.00 0.10 0.00 0.00 34.13 31.98 1knl s GLU 50 CO 0.00 -0.42 -0.09 -0.51 0.02 0.00 0.00 175.26 174.27 1knl s LEU 51 N -4.87 3.56 -0.08 1.80 1.43 -1.26 -1.79 118.68 117.47 1knl s LEU 51 Ca 0.50 -1.48 -0.04 0.00 -1.03 0.00 0.00 54.13 52.08 1knl s LEU 51 Cb -0.10 -1.54 -0.04 0.00 0.03 0.00 0.00 46.19 44.54 1knl s LEU 51 CO 0.46 -0.22 0.09 -0.13 0.23 0.00 0.00 176.35 176.78 1knl s ARG 52 N 1.09 3.22 0.06 1.70 0.52 0.01 -1.02 118.95 124.54 1knl s ARG 52 Ca -0.06 -0.30 0.08 0.00 -0.52 0.00 0.00 55.73 54.93 1knl s ARG 52 Cb -0.20 -3.00 -0.03 0.00 0.52 0.00 0.00 34.95 32.25 1knl s ARG 52 CO -0.06 0.72 -0.23 0.54 0.02 0.00 0.00 175.30 176.30 1knl s VAL 53 N -1.03 1.85 -0.26 3.52 0.11 0.00 -0.73 120.40 123.86 1knl s VAL 53 Ca 0.17 -1.36 0.00 0.00 -2.93 0.00 0.00 61.98 57.86 1knl s VAL 53 Cb -0.12 -1.62 0.00 0.00 -1.53 0.00 0.00 36.38 33.11 1knl s VAL 53 CO 0.06 0.19 0.00 -1.22 -3.33 0.00 0.00 175.10 170.80 1knl n TYR 54 N 1.61 0.00 0.00 1.54 4.01 -1.26 -1.64 117.16 121.43 1knl n TYR 54 Ca -0.18 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.56 1knl n TYR 54 Cb 0.53 -1.82 0.00 0.00 -0.31 0.00 0.00 39.34 37.74 1knl n TYR 54 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1knl n GLY 55 N 0.10 2.60 0.06 2.72 0.00 -1.26 -4.69 105.19 104.72 1knl n GLY 55 Ca -0.02 0.00 0.01 0.00 0.00 0.00 0.00 46.02 46.00 1knl n GLY 55 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1knl n ASP 56 N 0.81 0.87 -4.34 1.61 5.75 -1.18 -5.03 116.55 115.05 1knl n ASP 56 Ca 0.00 -1.62 -0.31 0.00 -0.01 0.00 0.00 54.79 52.85 1knl n ASP 56 Cb 0.00 -0.06 -0.15 0.00 -1.03 0.00 0.00 41.12 39.88 1knl n ASP 56 CO 0.00 0.00 0.00 -0.54 -0.11 0.00 0.00 177.20 176.55 1knl s LYS 57 N -0.57 2.13 -0.06 0.11 -0.14 -0.65 -3.95 119.74 116.61 1knl s LYS 57 Ca 0.03 -0.92 -0.01 0.00 -1.36 0.00 0.00 55.97 53.71 1knl s LYS 57 Cb 0.02 -2.08 -0.03 0.00 -1.68 0.00 0.00 37.83 34.06 1knl s LYS 57 CO 0.00 0.56 -0.01 0.00 -0.76 0.00 0.00 175.35 175.15 1knl s LEU 59 N -1.05 4.38 -0.04 0.00 2.96 -0.19 -1.70 118.68 123.03 1knl s LEU 59 Ca 0.15 2.70 -0.02 0.00 -0.22 0.00 0.00 54.13 56.74 1knl s LEU 59 Cb -0.11 -3.58 0.03 0.00 0.50 0.00 0.00 46.19 43.04 1knl s LEU 59 CO 0.04 -0.95 0.08 -0.62 -1.32 0.00 0.00 176.35 173.58 1knl s ASP 60 N 2.16 0.56 -0.26 3.68 -1.08 0.16 -4.45 116.67 117.44 1knl s ASP 60 Ca 0.77 0.14 -0.22 0.00 -0.52 0.00 0.00 52.55 52.71 1knl s ASP 60 Cb -0.45 -0.00 -0.01 0.00 -1.46 0.00 0.00 42.92 41.00 1knl s ASP 60 CO 0.34 -0.20 0.73 0.00 0.52 0.00 0.00 175.17 176.57 1knl s ALA 61 N 1.71 3.61 -0.16 3.66 0.00 -0.31 -0.74 121.76 129.52 1knl s ALA 61 Ca -0.02 -0.33 0.29 0.00 0.00 0.00 0.00 51.96 51.91 1knl s ALA 61 Cb -0.12 -3.18 1.11 0.00 0.00 0.00 0.00 23.12 20.93 1knl s ALA 61 CO -0.04 -0.93 1.86 0.00 0.00 0.00 0.00 175.76 176.65 1knl h ALA 62 N 7.86 1.00 -2.45 0.00 0.00 -1.54 -3.47 119.26 120.66 1knl h ALA 62 Ca -0.25 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.65 1knl h ALA 62 Cb 1.11 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.89 1knl h ALA 62 CO 0.83 0.00 -0.00 0.41 0.00 0.00 0.00 179.25 180.49 1knl n GLY 63 N 0.23 2.68 0.00 0.00 0.00 -1.26 -4.96 105.19 101.88 1knl n GLY 63 Ca 0.02 -1.27 0.00 0.00 0.00 0.00 0.00 46.02 44.77 1knl n GLY 63 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1knl n THR 64 N -0.04 0.86 -4.09 2.61 -2.24 -1.26 -4.87 114.28 105.25 1knl n THR 64 Ca -0.00 -0.89 -0.23 0.00 -2.27 0.00 0.00 64.05 60.66 1knl n THR 64 Cb 0.04 0.58 -0.06 0.00 -2.10 0.00 0.00 70.33 68.78 1knl n THR 64 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 1knl s SER 65 N -0.86 4.74 0.17 3.42 1.04 -1.26 -4.86 113.70 116.09 1knl s SER 65 Ca 0.00 -0.73 -0.33 0.00 0.48 0.00 0.00 55.95 55.37 1knl s SER 65 Cb 0.00 -0.77 -0.14 0.00 0.10 0.00 0.00 66.02 65.21 1knl s SER 65 CO 0.00 -0.27 1.53 0.59 0.98 0.00 0.00 173.24 176.07 1knl n ASN 66 N -1.15 2.94 0.00 7.02 3.02 -1.26 -1.40 115.26 124.44 1knl n ASN 66 Ca -0.03 1.10 0.00 0.00 -0.03 0.00 0.00 54.58 55.61 1knl n ASN 66 Cb 0.61 -1.41 0.00 0.00 -0.61 0.00 0.00 39.78 38.36 1knl n ASN 66 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1knl n GLY 67 N 3.09 1.27 3.70 7.41 0.00 -0.22 -5.01 105.19 115.43 1knl n GLY 67 Ca 0.16 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.75 1knl n GLY 67 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1knl n SER 68 N 0.00 3.19 -4.77 1.61 7.64 -0.49 -4.74 113.62 116.06 1knl n SER 68 Ca 0.00 1.15 -0.39 0.00 1.01 0.00 0.00 58.87 60.64 1knl n SER 68 Cb 0.00 -1.50 -0.03 0.00 -1.01 0.00 0.00 64.21 61.67 1knl n SER 68 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 1knl s LYS 69 N -0.59 4.34 -0.17 1.43 1.02 -1.26 -1.11 119.74 123.39 1knl s LYS 69 Ca 0.65 1.84 -0.05 0.00 0.02 0.00 0.00 55.97 58.43 1knl s LYS 69 Cb -0.58 -2.91 -0.03 0.00 -0.52 0.00 0.00 37.83 33.79 1knl s LYS 69 CO 0.50 -0.07 -0.01 0.08 -0.92 0.00 0.00 175.35 174.93 1knl s VAL 70 N -1.31 4.10 0.26 3.17 1.01 -1.00 -1.32 120.40 125.31 1knl s VAL 70 Ca 0.51 -0.28 0.02 0.00 0.00 0.00 0.00 61.98 62.23 1knl s VAL 70 Cb -0.31 -2.82 -0.04 0.00 0.00 0.00 0.00 36.38 33.20 1knl s VAL 70 CO 0.40 0.47 0.14 0.00 0.00 0.00 0.00 175.10 176.12 1knl s GLN 71 N 0.52 1.42 0.22 2.72 -2.07 0.08 -1.37 119.66 121.18 1knl s GLN 71 Ca -0.01 -1.78 -0.09 0.00 -1.82 0.00 0.00 55.36 51.65 1knl s GLN 71 Cb -0.14 0.04 -0.07 0.00 -1.09 0.00 0.00 33.01 31.75 1knl s GLN 71 CO 0.02 -0.41 0.54 0.96 -1.32 0.00 0.00 175.29 175.08 1knl s ILE 72 N -3.84 4.95 -0.08 3.63 -4.36 -0.65 -0.66 121.20 120.19 1knl s ILE 72 Ca 0.38 0.45 -0.31 0.00 -0.26 0.00 0.00 60.65 60.91 1knl s ILE 72 Cb 0.06 -3.62 0.08 0.00 1.25 0.00 0.00 42.46 40.23 1knl s ILE 72 CO 0.15 -0.06 0.74 -0.47 0.24 0.00 0.00 174.94 175.55 1knl s TYR 73 N -1.80 -0.61 0.26 1.37 6.14 -0.69 -1.04 117.35 120.98 1knl s TYR 73 Ca 0.47 1.06 -0.30 0.00 0.64 0.00 0.00 57.07 58.94 1knl s TYR 73 Cb -0.11 0.41 -0.13 0.00 0.42 0.00 0.00 41.96 42.55 1knl s TYR 73 CO 0.21 -0.55 1.35 0.43 0.64 0.00 0.00 175.55 177.63 1knl n SER 74 N 0.93 2.62 -4.74 4.32 7.64 -1.26 -0.44 113.62 122.70 1knl n SER 74 Ca -0.17 1.16 -0.41 0.00 1.01 0.00 0.00 58.87 60.45 1knl n SER 74 Cb 0.57 -1.42 -0.04 0.00 -1.01 0.00 0.00 64.21 62.31 1knl n SER 74 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1knl n TRP 76 N 2.55 0.00 -0.37 0.00 4.27 -1.26 -5.04 117.44 117.58 1knl n TRP 76 Ca 0.04 0.00 0.00 0.00 -3.89 0.00 0.00 57.50 53.65 1knl n TRP 76 Cb 0.46 0.01 0.00 0.00 -1.36 0.00 0.00 31.31 30.41 1knl n TRP 76 CO 0.00 0.00 0.00 0.41 -2.29 0.00 0.00 177.69 175.81 1knl n GLY 77 N 0.00 0.75 3.76 -1.67 0.00 -1.26 -5.06 105.19 101.71 1knl n GLY 77 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 1knl n GLY 77 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1knl s GLY 78 N -1.69 1.99 0.50 -0.02 0.00 -1.26 -4.94 107.32 101.89 1knl s GLY 78 Ca 0.00 0.48 0.32 0.00 0.00 0.00 0.00 44.72 45.52 1knl s GLY 78 CO 0.00 0.84 1.93 -0.55 0.00 0.00 0.00 173.10 175.32 1knl h ASP 79 N -0.47 0.00 0.14 1.64 3.32 -1.97 -1.82 116.42 117.27 1knl h ASP 79 Ca -0.46 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.59 1knl h ASP 79 Cb 1.25 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.80 1knl h ASP 79 CO 0.52 0.00 0.00 -0.46 -1.72 0.00 0.00 179.24 177.58 1knl n ASN 80 N -2.94 0.00 -0.57 6.45 2.04 -1.26 -2.30 115.26 116.68 1knl n ASN 80 Ca 0.01 -0.74 0.05 0.00 -0.44 0.00 0.00 54.58 53.46 1knl n ASN 80 Cb 0.30 -0.07 0.14 0.00 -2.53 0.00 0.00 39.78 37.62 1knl n ASN 80 CO 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 177.26 176.82 1knl n GLN 81 N -1.07 2.87 -4.55 -3.83 6.02 -0.68 -1.16 117.38 114.97 1knl n GLN 81 Ca 0.21 -2.08 -0.33 0.00 -0.01 0.00 0.00 57.00 54.79 1knl n GLN 81 Cb 0.14 -1.31 -0.11 0.00 1.02 0.00 0.00 30.24 29.98 1knl n GLN 81 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 1knl s LYS 82 N -1.26 2.58 -0.02 -1.09 1.02 -1.13 -4.09 119.74 115.75 1knl s LYS 82 Ca 0.22 -0.68 0.00 0.00 0.02 0.00 0.00 55.97 55.53 1knl s LYS 82 Cb 0.13 -2.50 0.03 0.00 -0.52 0.00 0.00 37.83 34.97 1knl s LYS 82 CO 0.12 0.62 0.02 -1.58 -0.92 0.00 0.00 175.35 173.61 1knl s TRP 83 N -0.92 0.16 -0.26 3.18 0.52 0.25 -1.52 118.94 120.36 1knl s TRP 83 Ca 0.15 0.07 -0.24 0.00 0.02 0.00 0.00 56.10 56.11 1knl s TRP 83 Cb -0.11 -0.32 -0.01 0.00 -1.15 0.00 0.00 33.47 31.88 1knl s TRP 83 CO 0.05 -0.11 0.78 0.50 0.02 0.00 0.00 176.95 178.20 1knl s ARG 84 N 1.07 4.10 -0.87 4.98 3.52 0.53 -4.80 118.95 127.48 1knl s ARG 84 Ca -0.09 0.77 -0.15 0.00 -0.13 0.00 0.00 55.73 56.13 1knl s ARG 84 Cb -0.13 -3.67 0.20 0.00 -1.56 0.00 0.00 34.95 29.79 1knl s ARG 84 CO -0.02 -0.55 0.87 -0.51 -0.81 0.00 0.00 175.30 174.27 1knl s LEU 85 N 2.83 6.39 0.61 -0.88 1.43 -1.26 -1.39 118.68 126.40 1knl s LEU 85 Ca 0.33 -2.62 -0.14 0.00 -1.03 0.00 0.00 54.13 50.67 1knl s LEU 85 Cb -0.15 -2.25 -0.03 0.00 0.03 0.00 0.00 46.19 43.79 1knl s LEU 85 CO 0.09 -0.66 1.04 0.20 0.23 0.00 0.00 176.35 177.25 1knl s ASN 86 N 2.41 5.92 0.53 2.29 0.02 -0.62 -4.96 114.94 120.54 1knl s ASN 86 Ca 0.22 1.66 0.31 0.00 -1.02 0.00 0.00 52.86 54.03 1knl s ASN 86 Cb -0.09 -2.51 1.43 0.00 0.02 0.00 0.00 41.25 40.11 1knl s ASN 86 CO -0.09 -1.08 2.03 0.77 0.02 0.00 0.00 177.10 178.75 1knl h SER 87 N 0.13 0.00 -0.23 -1.22 4.64 -1.96 -2.61 113.55 112.30 1knl h SER 87 Ca -0.46 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.86 1knl h SER 87 Cb 1.21 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.30 1knl h SER 87 CO 0.59 0.08 0.00 -0.90 -0.87 0.00 0.00 176.83 175.73 1knl n ASP 88 N -3.31 1.39 0.00 4.97 5.68 -1.26 -4.89 116.55 119.13 1knl n ASP 88 Ca -0.01 -2.03 0.00 0.00 -0.50 0.00 0.00 54.79 52.25 1knl n ASP 88 Cb 0.28 -0.20 0.00 0.00 -1.14 0.00 0.00 41.12 40.06 1knl n ASP 88 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1knl n GLY 89 N 0.80 1.61 3.78 6.12 0.00 -0.98 -4.84 105.19 111.67 1knl n GLY 89 Ca 0.08 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.74 1knl n GLY 89 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1knl s SER 90 N -3.09 6.46 -0.30 1.61 1.04 -1.26 -0.69 113.70 117.47 1knl s SER 90 Ca 0.00 2.06 0.01 0.00 0.48 0.00 0.00 55.95 58.51 1knl s SER 90 Cb 0.00 -2.58 0.09 0.00 0.10 0.00 0.00 66.02 63.63 1knl s SER 90 CO 0.00 -0.70 0.05 -0.69 0.98 0.00 0.00 173.24 172.87 1knl s VAL 91 N -1.74 1.47 -0.21 5.02 1.01 -1.26 -1.59 120.40 123.11 1knl s VAL 91 Ca 0.63 -1.64 -0.05 0.00 0.00 0.00 0.00 61.98 60.91 1knl s VAL 91 Cb -0.22 -2.01 -0.03 0.00 0.00 0.00 0.00 36.38 34.13 1knl s VAL 91 CO 0.27 -0.50 0.01 -0.69 0.00 0.00 0.00 175.10 174.19 1knl s VAL 92 N 1.34 4.03 0.19 2.92 1.01 -0.48 -0.99 120.40 128.42 1knl s VAL 92 Ca 0.06 -0.28 -0.31 0.00 0.00 0.00 0.00 61.98 61.45 1knl s VAL 92 Cb -0.18 -2.84 -0.10 0.00 0.00 0.00 0.00 36.38 33.27 1knl s VAL 92 CO -0.15 0.41 1.47 -0.83 0.00 0.00 0.00 175.10 176.01 1knl s GLY 93 N 1.09 1.97 0.04 4.51 0.00 -0.03 -0.35 107.32 114.54 1knl s GLY 93 Ca 0.03 1.29 -0.23 0.00 0.00 0.00 0.00 44.72 45.80 1knl s GLY 93 CO 0.02 2.41 1.46 -2.08 0.00 0.00 0.00 173.10 174.91 1knl h VAL 94 N 3.88 1.25 -0.59 1.40 2.07 -1.39 0.77 116.25 123.64 1knl h VAL 94 Ca -0.44 -0.77 -0.05 0.00 0.82 0.00 0.00 66.70 66.27 1knl h VAL 94 Cb 1.21 1.64 -0.02 0.00 -1.52 0.00 0.00 31.29 32.60 1knl h VAL 94 CO 0.85 0.21 0.19 -0.61 0.02 0.00 0.00 177.57 178.23 1knl h GLN 95 N -0.18 0.91 0.00 1.57 4.15 -1.71 -3.30 115.11 116.56 1knl h GLN 95 Ca 0.02 -0.19 -0.24 0.00 0.77 0.00 0.00 58.65 59.00 1knl h GLN 95 Cb 0.33 -0.13 -0.04 0.00 0.21 0.00 0.00 27.48 27.85 1knl h GLN 95 CO 0.00 0.81 -1.55 0.66 -1.93 0.00 0.00 178.83 176.82 1knl h SER 96 N 0.83 0.00 -0.24 -0.69 4.64 -1.86 -3.48 113.55 112.75 1knl h SER 96 Ca 0.19 0.00 -0.10 0.00 -0.47 0.00 0.00 61.79 61.41 1knl h SER 96 Cb 0.27 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 62.32 1knl h SER 96 CO -0.01 0.86 -0.09 0.61 -0.87 0.00 0.00 176.83 177.33 1knl n GLY 97 N 1.49 0.65 3.81 -0.77 0.00 0.26 -5.00 105.19 105.63 1knl n GLY 97 Ca -0.13 -0.16 -0.23 0.00 0.00 0.00 0.00 46.02 45.50 1knl n GLY 97 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1knl s LEU 98 N -1.13 3.79 0.10 0.99 1.43 -1.25 -4.73 118.68 117.88 1knl s LEU 98 Ca 0.00 -0.25 -0.14 0.00 -1.03 0.00 0.00 54.13 52.71 1knl s LEU 98 Cb 0.00 -2.33 -0.06 0.00 0.03 0.00 0.00 46.19 43.82 1knl s LEU 98 CO 0.00 -0.02 0.50 0.00 0.23 0.00 0.00 176.35 177.06 1knl s LEU 100 N -1.71 4.40 -0.06 0.00 2.96 -0.16 -1.45 118.68 122.66 1knl s LEU 100 Ca 0.34 2.71 -0.02 0.00 -0.22 0.00 0.00 54.13 56.94 1knl s LEU 100 Cb -0.16 -3.56 0.03 0.00 0.50 0.00 0.00 46.19 43.01 1knl s LEU 100 CO 0.18 -1.00 0.12 -0.62 -1.32 0.00 0.00 176.35 173.71 1knl s ASP 101 N 2.97 -0.08 -0.27 3.68 -1.08 -0.20 -4.42 116.67 117.28 1knl s ASP 101 Ca 0.81 0.25 -0.29 0.00 -0.52 0.00 0.00 52.55 52.80 1knl s ASP 101 Cb -0.45 0.14 0.01 0.00 -1.46 0.00 0.00 42.92 41.16 1knl s ASP 101 CO 0.37 -0.14 1.17 0.00 0.52 0.00 0.00 175.17 177.09 1knl s ALA 102 N 1.07 3.53 0.11 3.66 0.00 -0.64 -0.93 121.76 128.56 1knl s ALA 102 Ca -0.08 0.13 -0.36 0.00 0.00 0.00 0.00 51.96 51.64 1knl s ALA 102 Cb -0.11 -3.67 -0.16 0.00 0.00 0.00 0.00 23.12 19.18 1knl s ALA 102 CO -0.05 -1.43 1.35 0.28 0.00 0.00 0.00 175.76 175.91 1knl n VAL 103 N 5.77 0.15 -1.84 0.00 0.31 -0.08 -2.21 118.33 120.43 1knl n VAL 103 Ca 0.13 -0.04 -0.17 0.00 -0.01 0.00 0.00 64.34 64.26 1knl n VAL 103 Cb 0.46 -0.94 -0.05 0.00 -0.91 0.00 0.00 33.84 32.41 1knl n VAL 103 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1knl n GLY 104 N 2.56 0.84 2.41 2.92 0.00 -1.26 -1.56 105.19 111.10 1knl n GLY 104 Ca 0.18 -0.20 -0.18 0.00 0.00 0.00 0.00 46.02 45.82 1knl n GLY 104 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1knl n ASN 105 N -0.93 -5.16 -4.80 1.61 5.15 -0.94 -4.96 115.26 105.23 1knl n ASN 105 Ca -0.18 0.09 -0.34 0.00 -0.60 0.00 0.00 54.58 53.55 1knl n ASN 105 Cb 0.59 -4.34 -0.03 0.00 -0.53 0.00 0.00 39.78 35.48 1knl n ASN 105 CO 0.00 0.00 0.00 -0.83 1.40 0.00 0.00 177.26 177.83 1knl s GLY 106 N -2.08 2.47 0.00 8.20 0.00 -0.60 -4.98 107.32 110.33 1knl s GLY 106 Ca 0.00 0.60 0.00 0.00 0.00 0.00 0.00 44.72 45.32 1knl s GLY 106 CO 0.00 0.92 0.00 -1.30 0.00 0.00 0.00 173.10 172.72 1knl n THR 107 N -1.14 0.00 -1.84 0.90 -2.24 -1.26 -4.80 114.28 103.90 1knl n THR 107 Ca 0.09 -0.31 -0.31 0.00 -2.27 0.00 0.00 64.05 61.25 1knl n THR 107 Cb 0.52 0.83 0.02 0.00 -2.10 0.00 0.00 70.33 69.61 1knl n THR 107 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1knl s ALA 108 N -1.14 2.84 0.11 6.98 0.00 -1.26 -4.83 121.76 124.45 1knl s ALA 108 Ca 0.00 0.12 -0.36 0.00 0.00 0.00 0.00 51.96 51.73 1knl s ALA 108 Cb 0.00 -3.16 -0.17 0.00 0.00 0.00 0.00 23.12 19.79 1knl s ALA 108 CO 0.00 -0.89 1.21 0.09 0.00 0.00 0.00 175.76 176.16 1knl n ASN 109 N -2.62 1.18 0.00 0.00 3.02 -1.26 -2.00 115.26 113.57 1knl n ASN 109 Ca 0.07 1.13 0.00 0.00 -0.03 0.00 0.00 54.58 55.76 1knl n ASN 109 Cb 0.54 -1.15 0.00 0.00 -0.61 0.00 0.00 39.78 38.56 1knl n ASN 109 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1knl n GLY 110 N 2.17 0.91 3.69 7.41 0.00 -0.21 -5.00 105.19 114.15 1knl n GLY 110 Ca 0.17 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.76 1knl n GLY 110 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1knl n THR 111 N -2.00 0.25 -1.86 2.61 -1.04 -0.85 -4.76 114.28 106.63 1knl n THR 111 Ca 0.00 -0.04 -0.30 0.00 -2.04 0.00 0.00 64.05 61.66 1knl n THR 111 Cb 0.00 -1.96 0.05 0.00 -1.82 0.00 0.00 70.33 66.60 1knl n THR 111 CO 0.00 0.00 0.00 -0.76 -0.64 0.00 0.00 175.07 173.67 1knl s LEU 112 N 2.23 2.92 -0.07 -4.42 1.43 -1.26 -0.59 118.68 118.91 1knl s LEU 112 Ca 0.81 1.17 0.03 0.00 -1.03 0.00 0.00 54.13 55.11 1knl s LEU 112 Cb -0.55 -3.98 -0.02 0.00 0.03 0.00 0.00 46.19 41.68 1knl s LEU 112 CO 0.38 -1.33 -0.17 -0.63 0.23 0.00 0.00 176.35 174.83 1knl s ILE 113 N -3.33 2.80 0.30 -0.59 -1.09 -0.66 -0.90 121.20 117.73 1knl s ILE 113 Ca 0.58 -0.80 0.05 0.00 -2.23 0.00 0.00 60.65 58.25 1knl s ILE 113 Cb -0.11 -2.10 -0.03 0.00 -1.58 0.00 0.00 42.46 38.64 1knl s ILE 113 CO 0.52 0.57 0.25 0.00 -1.23 0.00 0.00 174.94 175.06 1knl s GLN 114 N -0.34 1.65 0.09 2.79 -2.07 -0.11 -2.38 119.66 119.30 1knl s GLN 114 Ca 0.03 -1.94 -0.13 0.00 -1.82 0.00 0.00 55.36 51.50 1knl s GLN 114 Cb -0.12 0.32 -0.06 0.00 -1.09 0.00 0.00 33.01 32.05 1knl s GLN 114 CO 0.02 -0.60 0.47 -0.51 -1.32 0.00 0.00 175.29 173.35 1knl s LEU 115 N -3.33 4.37 -0.06 2.60 1.43 -0.27 -1.03 118.68 122.40 1knl s LEU 115 Ca 0.40 0.95 -0.26 0.00 -1.03 0.00 0.00 54.13 54.19 1knl s LEU 115 Cb 0.03 -3.03 0.06 0.00 0.03 0.00 0.00 46.19 43.28 1knl s LEU 115 CO 0.24 0.17 0.59 -0.47 0.23 0.00 0.00 176.35 177.12 1knl s TYR 116 N -1.36 -0.55 -0.08 0.29 5.04 -0.53 -1.05 117.35 119.11 1knl s TYR 116 Ca 0.33 0.98 -0.41 0.00 -2.44 0.00 0.00 57.07 55.53 1knl s TYR 116 Cb -0.15 0.32 -0.20 0.00 0.35 0.00 0.00 41.96 42.28 1knl s TYR 116 CO 0.18 -0.54 1.17 2.41 -1.34 0.00 0.00 175.55 177.43 1knl n THR 117 N 1.15 0.00 -1.82 4.34 -1.04 -1.26 -1.03 114.28 114.62 1knl n THR 117 Ca -0.19 -0.00 -0.42 0.00 -2.04 0.00 0.00 64.05 61.40 1knl n THR 117 Cb 0.57 -0.11 -0.03 0.00 -1.82 0.00 0.00 70.33 68.93 1knl n THR 117 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1knl n SER 119 N 6.20 0.22 -1.89 0.00 7.64 -1.26 -5.01 113.62 119.52 1knl n SER 119 Ca 0.17 -1.34 -0.19 0.00 1.01 0.00 0.00 58.87 58.53 1knl n SER 119 Cb 0.40 -0.05 -0.05 0.00 -1.01 0.00 0.00 64.21 63.50 1knl n SER 119 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 1knl n ASN 120 N -0.08 -5.12 -4.77 6.43 5.15 -1.26 -4.97 115.26 110.64 1knl n ASN 120 Ca 0.00 0.29 -0.34 0.00 -0.60 0.00 0.00 54.58 53.93 1knl n ASN 120 Cb 0.52 -4.45 0.03 0.00 -0.53 0.00 0.00 39.78 35.35 1knl n ASN 120 CO 0.00 0.00 0.00 -0.83 1.40 0.00 0.00 177.26 177.83 1knl s GLY 121 N -2.37 2.40 0.54 8.20 0.00 -1.26 -4.92 107.32 109.92 1knl s GLY 121 Ca 0.00 0.71 0.29 0.00 0.00 0.00 0.00 44.72 45.72 1knl s GLY 121 CO 0.00 1.07 2.10 1.48 0.00 0.00 0.00 173.10 177.74 1knl h SER 122 N 0.57 0.00 -0.02 1.64 4.64 -1.94 -0.33 113.55 118.11 1knl h SER 122 Ca -0.48 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.84 1knl h SER 122 Cb 1.26 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.35 1knl h SER 122 CO 0.55 0.09 0.00 -0.46 -0.87 0.00 0.00 176.83 176.15 1knl n ASN 123 N -3.56 0.19 0.00 4.97 6.94 -1.26 -1.35 115.26 121.19 1knl n ASN 123 Ca -0.02 -1.60 0.00 0.00 -0.02 0.00 0.00 54.58 52.94 1knl n ASN 123 Cb 0.22 -0.02 0.00 0.00 -2.36 0.00 0.00 39.78 37.63 1knl n ASN 123 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1knl n GLN 124 N -0.59 2.16 -4.92 -3.83 6.02 -0.14 -1.62 117.38 114.45 1knl n GLN 124 Ca 0.11 -1.23 -0.33 0.00 -0.01 0.00 0.00 57.00 55.54 1knl n GLN 124 Cb 0.08 -0.90 -0.14 0.00 1.02 0.00 0.00 30.24 30.30 1knl n GLN 124 CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 177.06 177.08 1knl s ARG 125 N -0.74 2.66 -0.02 -1.09 0.52 -1.15 -4.12 118.95 115.02 1knl s ARG 125 Ca 0.00 -0.72 0.01 0.00 -0.52 0.00 0.00 55.73 54.50 1knl s ARG 125 Cb 0.00 -2.39 0.01 0.00 0.52 0.00 0.00 34.95 33.09 1knl s ARG 125 CO 0.00 0.52 -0.03 -1.58 0.02 0.00 0.00 175.30 174.23 1knl s TRP 126 N -0.46 0.40 0.02 -0.53 0.52 0.13 -0.94 118.94 118.09 1knl s TRP 126 Ca 0.06 -0.06 0.05 0.00 0.02 0.00 0.00 56.10 56.16 1knl s TRP 126 Cb -0.12 -0.35 -0.02 0.00 -1.15 0.00 0.00 33.47 31.83 1knl s TRP 126 CO 0.02 -0.07 -0.15 -0.08 0.02 0.00 0.00 176.95 176.69 1knl s THR 127 N 0.40 1.17 0.66 2.01 -1.32 0.36 -4.59 115.64 114.33 1knl s THR 127 Ca -0.04 -0.86 -0.15 0.00 -1.21 0.00 0.00 61.69 59.42 1knl s THR 127 Cb -0.07 -1.02 0.00 0.00 -1.51 0.00 0.00 72.50 69.90 1knl s THR 127 CO -0.01 0.15 1.12 -0.13 -2.21 0.00 0.00 174.62 173.54 1knl s ARG 128 N -0.83 2.75 0.00 7.08 1.81 -1.26 -1.16 118.95 127.34 1knl s ARG 128 Ca 0.04 1.45 0.12 0.00 -1.72 0.00 0.00 55.73 55.61 1knl s ARG 128 Cb -0.07 -1.94 0.09 0.00 -0.45 0.00 0.00 34.95 32.59 1knl s ARG 128 CO 0.01 -1.30 0.88 -2.37 -0.68 0.00 0.00 175.30 171.83