#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kgu h PRO 11 N 0.00 0.00 -3.18 0.00 0.11 -1.86 -3.44 132.00 123.63 3kgu h PRO 11 Ca 0.00 0.00 -0.27 0.00 0.11 0.00 0.00 66.00 65.84 3kgu h PRO 11 Cb 0.00 0.00 -0.34 0.00 0.11 0.00 0.00 31.00 30.77 3kgu h PRO 11 CO 0.00 0.00 -0.62 -1.17 -0.21 0.00 0.00 178.00 176.00 3kgu s LEU 12 N -5.38 0.35 0.04 2.35 2.96 -1.26 -1.00 118.68 116.75 3kgu s LEU 12 Ca 0.06 0.32 0.04 0.00 -0.22 0.00 0.00 54.13 54.32 3kgu s LEU 12 Cb 0.09 0.32 -0.02 0.00 0.50 0.00 0.00 46.19 47.08 3kgu s LEU 12 CO 0.56 -0.19 -0.11 -0.32 -1.32 0.00 0.00 176.35 174.96 3kgu s MET 13 N 1.69 0.74 -0.07 1.98 -2.45 0.16 -4.43 119.30 116.92 3kgu s MET 13 Ca -0.04 -0.74 0.04 0.00 -1.25 0.00 0.00 55.69 53.70 3kgu s MET 13 Cb -0.12 -0.67 -0.00 0.00 1.25 0.00 0.00 34.83 35.29 3kgu s MET 13 CO -0.06 0.16 -0.21 0.08 1.05 0.00 0.00 175.02 176.04 3kgu s VAL 14 N -1.03 1.75 -0.06 10.11 1.01 -1.04 -1.04 120.40 130.10 3kgu s VAL 14 Ca -0.03 -0.87 0.02 0.00 0.00 0.00 0.00 61.98 61.10 3kgu s VAL 14 Cb -0.08 -1.50 0.02 0.00 0.00 0.00 0.00 36.38 34.81 3kgu s VAL 14 CO 0.01 0.49 -0.09 -0.75 0.00 0.00 0.00 175.10 174.76 3kgu s LYS 15 N 0.15 1.40 -0.08 2.72 2.20 -0.30 -0.21 119.74 125.63 3kgu s LYS 15 Ca -0.09 -0.29 0.03 0.00 -0.36 0.00 0.00 55.97 55.26 3kgu s LYS 15 Cb -0.15 -1.25 0.00 0.00 -1.51 0.00 0.00 37.83 34.93 3kgu s LYS 15 CO 0.05 -0.04 -0.19 0.08 -0.36 0.00 0.00 175.35 174.89 3kgu s VAL 16 N 0.88 1.63 0.15 4.02 1.01 -0.12 -0.99 120.40 126.98 3kgu s VAL 16 Ca -0.11 -0.78 0.11 0.00 0.00 0.00 0.00 61.98 61.20 3kgu s VAL 16 Cb -0.15 -1.43 -0.04 0.00 0.00 0.00 0.00 36.38 34.76 3kgu s VAL 16 CO 0.01 0.47 -0.23 -0.76 0.00 0.00 0.00 175.10 174.58 3kgu s LEU 17 N 0.43 2.47 -0.29 3.92 2.01 -0.09 -1.36 118.68 125.75 3kgu s LEU 17 Ca -0.15 -0.74 -0.06 0.00 0.01 0.00 0.00 54.13 53.19 3kgu s LEU 17 Cb -0.16 -1.29 0.02 0.00 0.01 0.00 0.00 46.19 44.76 3kgu s LEU 17 CO 0.06 0.16 0.06 -0.62 1.01 0.00 0.00 176.35 177.02 3kgu s ASP 18 N -2.32 5.01 0.03 2.29 -1.08 -0.11 -0.82 116.67 119.67 3kgu s ASP 18 Ca 0.18 -0.79 0.28 0.00 -0.52 0.00 0.00 52.55 51.70 3kgu s ASP 18 Cb -0.09 -1.84 1.01 0.00 -1.46 0.00 0.00 42.92 40.54 3kgu s ASP 18 CO 0.09 -0.20 1.79 0.00 0.52 0.00 0.00 175.17 177.37 3kgu n ALA 19 N 4.82 2.58 -0.08 3.66 0.00 -0.10 -1.34 120.51 130.06 3kgu n ALA 19 Ca -0.15 -0.15 -0.18 0.00 0.00 0.00 0.00 53.44 52.96 3kgu n ALA 19 Cb 0.47 -1.39 -0.12 0.00 0.00 0.00 0.00 19.45 18.41 3kgu n ALA 19 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 3kgu h VAL 20 N 0.00 1.31 0.00 0.00 2.07 -1.95 -3.39 116.25 114.30 3kgu h VAL 20 Ca 0.00 -2.27 0.00 0.00 0.82 0.00 0.00 66.70 65.25 3kgu h VAL 20 Cb 0.54 2.78 0.00 0.00 -1.52 0.00 0.00 31.29 33.08 3kgu h VAL 20 CO 0.00 0.48 -0.82 0.54 0.02 0.00 0.00 177.57 177.79 3kgu n ARG 21 N -4.46 0.38 -2.81 1.57 1.74 -1.25 -5.00 116.66 106.83 3kgu n ARG 21 Ca -0.22 0.08 -0.10 0.00 -0.77 0.00 0.00 57.85 56.84 3kgu n ARG 21 Cb 0.61 -1.70 0.05 0.00 -1.02 0.00 0.00 32.46 30.40 3kgu n ARG 21 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3kgu n GLY 22 N 1.30 0.01 3.44 -0.13 0.00 -0.45 -5.04 105.19 104.32 3kgu n GLY 22 Ca 0.02 -0.16 -0.10 0.00 0.00 0.00 0.00 46.02 45.78 3kgu n GLY 22 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3kgu s SER 23 N -3.70 -0.04 0.52 1.61 1.04 -1.06 -5.01 113.70 107.06 3kgu s SER 23 Ca 0.03 -0.87 -0.22 0.00 0.48 0.00 0.00 55.95 55.37 3kgu s SER 23 Cb -0.01 0.50 -0.06 0.00 0.10 0.00 0.00 66.02 66.55 3kgu s SER 23 CO 0.40 -0.99 1.19 -2.65 0.98 0.00 0.00 173.24 172.17 3kgu n PRO 24 N -0.29 1.47 -3.11 4.02 -0.02 -1.26 -0.94 135.00 134.87 3kgu n PRO 24 Ca -0.05 0.54 -0.43 0.00 -2.02 0.00 0.00 63.50 61.54 3kgu n PRO 24 Cb 0.63 -2.37 -0.06 0.00 -0.02 0.00 0.00 33.50 31.68 3kgu n PRO 24 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kgu s ALA 25 N -1.33 3.35 0.05 3.55 0.00 -0.47 -4.61 121.76 122.30 3kgu s ALA 25 Ca 0.70 -1.53 -0.06 0.00 0.00 0.00 0.00 51.96 51.06 3kgu s ALA 25 Cb -0.45 -3.38 -0.05 0.00 0.00 0.00 0.00 23.12 19.24 3kgu s ALA 25 CO 0.51 -1.98 0.31 0.42 0.00 0.00 0.00 175.76 175.02 3kgu s ILE 26 N 2.83 5.24 -1.40 0.00 1.01 -1.26 -4.38 121.20 123.24 3kgu s ILE 26 Ca 0.19 0.16 -0.02 0.00 0.00 0.00 0.00 60.65 60.97 3kgu s ILE 26 Cb -0.17 -3.60 0.00 0.00 0.01 0.00 0.00 42.46 38.70 3kgu s ILE 26 CO 0.15 0.27 0.30 0.59 0.00 0.00 0.00 174.94 176.25 3kgu n ASN 27 N 0.81 -5.32 -4.69 3.58 3.02 -0.68 -4.96 115.26 107.02 3kgu n ASN 27 Ca -0.08 -0.15 -0.40 0.00 -0.03 0.00 0.00 54.58 53.92 3kgu n ASN 27 Cb 0.52 -4.26 -0.05 0.00 -0.61 0.00 0.00 39.78 35.38 3kgu n ASN 27 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 3kgu s VAL 28 N -3.00 5.05 0.14 2.41 1.01 -1.26 -4.79 120.40 119.97 3kgu s VAL 28 Ca 0.15 1.25 -0.30 0.00 0.00 0.00 0.00 61.98 63.08 3kgu s VAL 28 Cb -0.07 -3.96 -0.07 0.00 0.00 0.00 0.00 36.38 32.28 3kgu s VAL 28 CO 0.18 0.19 1.16 0.00 0.00 0.00 0.00 175.10 176.64 3kgu s ALA 29 N 1.31 3.40 -0.08 5.51 0.00 -1.26 -1.65 121.76 128.98 3kgu s ALA 29 Ca 0.32 0.87 0.01 0.00 0.00 0.00 0.00 51.96 53.16 3kgu s ALA 29 Cb -0.16 -3.40 0.02 0.00 0.00 0.00 0.00 23.12 19.57 3kgu s ALA 29 CO 0.13 -0.33 -0.11 0.08 0.00 0.00 0.00 175.76 175.53 3kgu s VAL 30 N 0.21 1.12 -0.04 0.00 1.01 -0.45 -0.84 120.40 121.40 3kgu s VAL 30 Ca 0.53 -0.42 0.06 0.00 0.00 0.00 0.00 61.98 62.15 3kgu s VAL 30 Cb -0.30 -1.06 -0.02 0.00 0.00 0.00 0.00 36.38 35.00 3kgu s VAL 30 CO 0.34 0.36 -0.21 -1.00 0.00 0.00 0.00 175.10 174.59 3kgu s HIS 31 N 1.05 2.51 -0.09 5.22 3.76 0.01 -2.00 115.29 125.74 3kgu s HIS 31 Ca -0.07 -0.41 0.02 0.00 -0.15 0.00 0.00 55.06 54.45 3kgu s HIS 31 Cb -0.15 -1.58 -0.02 0.00 1.11 0.00 0.00 32.58 31.94 3kgu s HIS 31 CO -0.01 -0.01 -0.15 0.08 -0.85 0.00 0.00 174.74 173.80 3kgu s VAL 32 N -0.51 2.89 0.13 -0.90 1.01 0.16 -0.05 120.40 123.13 3kgu s VAL 32 Ca 0.07 -0.75 0.09 0.00 0.00 0.00 0.00 61.98 61.39 3kgu s VAL 32 Cb -0.11 -2.17 -0.04 0.00 0.00 0.00 0.00 36.38 34.06 3kgu s VAL 32 CO 0.01 0.55 -0.21 -0.36 0.00 0.00 0.00 175.10 175.09 3kgu s PHE 33 N -0.06 1.86 -0.05 5.22 0.08 0.83 -0.75 117.98 125.10 3kgu s PHE 33 Ca -0.03 -0.43 0.05 0.00 0.12 0.00 0.00 56.93 56.64 3kgu s PHE 33 Cb -0.14 -0.98 -0.02 0.00 -0.57 0.00 0.00 43.02 41.31 3kgu s PHE 33 CO 0.04 0.27 -0.21 0.50 -0.10 0.00 0.00 175.22 175.72 3kgu s ARG 34 N -2.24 2.52 -0.02 0.44 3.52 -0.73 -0.89 118.95 121.56 3kgu s ARG 34 Ca 0.11 -0.83 -0.30 0.00 -0.13 0.00 0.00 55.73 54.57 3kgu s ARG 34 Cb -0.09 -2.24 -0.04 0.00 -1.56 0.00 0.00 34.95 31.02 3kgu s ARG 34 CO 0.05 0.47 1.27 0.21 -0.81 0.00 0.00 175.30 176.50 3kgu s LYS 35 N -0.38 4.34 0.49 5.12 2.20 -0.02 -2.36 119.74 129.13 3kgu s LYS 35 Ca 0.03 1.79 -0.03 0.00 -0.36 0.00 0.00 55.97 57.40 3kgu s LYS 35 Cb -0.12 -3.54 -0.01 0.00 -1.51 0.00 0.00 37.83 32.65 3kgu s LYS 35 CO 0.02 -0.47 0.75 0.00 -0.36 0.00 0.00 175.35 175.29 3kgu s ALA 36 N 2.15 3.54 0.53 3.13 0.00 -0.72 -4.75 121.76 125.65 3kgu s ALA 36 Ca 0.59 -0.83 0.29 0.00 0.00 0.00 0.00 51.96 52.01 3kgu s ALA 36 Cb -0.28 -2.36 1.69 0.00 0.00 0.00 0.00 23.12 22.17 3kgu s ALA 36 CO 0.24 -0.46 2.19 0.00 0.00 0.00 0.00 175.76 177.73 3kgu h ALA 37 N 0.23 1.44 -0.25 0.00 0.00 -1.96 0.60 119.26 119.32 3kgu h ALA 37 Ca -0.46 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.41 3kgu h ALA 37 Cb 1.24 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.02 3kgu h ALA 37 CO 0.60 0.06 0.00 -0.40 0.00 0.00 0.00 179.25 179.50 3kgu n ASP 38 N -3.78 1.63 -2.06 0.00 3.85 -1.26 -4.91 116.55 110.02 3kgu n ASP 38 Ca -0.03 -2.06 -0.19 0.00 -0.71 0.00 0.00 54.79 51.80 3kgu n ASP 38 Cb 0.14 -0.25 -0.02 0.00 -1.35 0.00 0.00 41.12 39.64 3kgu n ASP 38 CO 0.00 0.00 0.00 0.47 -1.01 0.00 0.00 177.20 176.66 3kgu n ASP 39 N 0.25 -5.43 -4.93 -1.12 9.92 0.21 -5.01 116.55 110.44 3kgu n ASP 39 Ca 0.09 0.05 -0.27 0.00 -0.53 0.00 0.00 54.79 54.13 3kgu n ASP 39 Cb 0.29 -4.49 -0.03 0.00 -0.64 0.00 0.00 41.12 36.24 3kgu n ASP 39 CO 0.00 0.00 0.00 0.28 0.13 0.00 0.00 177.20 177.61 3kgu s THR 40 N -2.91 5.25 -0.21 -3.53 -1.32 -1.25 -4.87 115.64 106.79 3kgu s THR 40 Ca 0.00 -0.47 -0.21 0.00 -1.21 0.00 0.00 61.69 59.80 3kgu s THR 40 Cb 0.00 -3.74 -0.02 0.00 -1.51 0.00 0.00 72.50 67.23 3kgu s THR 40 CO 0.00 -0.15 0.62 0.26 -2.21 0.00 0.00 174.62 173.15 3kgu s TRP 41 N -1.83 3.36 -0.12 9.09 0.52 -1.26 -1.75 118.94 126.94 3kgu s TRP 41 Ca 0.37 0.90 -0.00 0.00 0.02 0.00 0.00 56.10 57.39 3kgu s TRP 41 Cb -0.11 -2.80 -0.02 0.00 -1.15 0.00 0.00 33.47 29.39 3kgu s TRP 41 CO 0.29 -0.20 -0.12 -1.83 0.02 0.00 0.00 176.95 175.11 3kgu s GLU 42 N 2.01 3.30 0.42 4.98 -1.05 -1.00 -4.96 118.70 122.40 3kgu s GLU 42 Ca 0.28 -0.67 -0.25 0.00 -0.15 0.00 0.00 54.97 54.18 3kgu s GLU 42 Cb -0.16 -2.63 -0.10 0.00 -0.44 0.00 0.00 34.13 30.80 3kgu s GLU 42 CO 0.10 0.27 1.21 -2.30 0.95 0.00 0.00 175.26 175.49 3kgu n PRO 43 N 3.36 1.78 0.01 -4.83 -0.02 -1.26 -1.76 135.00 132.28 3kgu n PRO 43 Ca -0.18 0.63 0.00 0.00 -2.02 0.00 0.00 63.50 61.93 3kgu n PRO 43 Cb 0.53 -2.30 0.00 0.00 -0.02 0.00 0.00 33.50 31.71 3kgu n PRO 43 CO 0.00 0.00 0.00 0.34 1.98 0.00 0.00 175.50 177.82 3kgu n PHE 44 N -0.27 -0.18 -3.48 6.00 7.35 0.07 -4.83 117.46 122.11 3kgu n PHE 44 Ca 0.07 0.03 -0.13 0.00 -0.76 0.00 0.00 57.45 56.66 3kgu n PHE 44 Cb 0.39 0.30 -0.04 0.00 0.35 0.00 0.00 39.48 40.49 3kgu n PHE 44 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3kgu s ALA 45 N -2.00 -1.53 0.29 3.13 0.00 -1.05 -5.01 121.76 115.58 3kgu s ALA 45 Ca 0.00 0.63 -0.21 0.00 0.00 0.00 0.00 51.96 52.38 3kgu s ALA 45 Cb 0.00 0.61 0.03 0.00 0.00 0.00 0.00 23.12 23.76 3kgu s ALA 45 CO 0.00 -0.64 0.74 -1.54 0.00 0.00 0.00 175.76 174.33 3kgu s SER 46 N -2.32 -0.22 0.00 0.00 1.04 -1.26 0.39 113.70 111.34 3kgu s SER 46 Ca -0.02 -0.67 0.00 0.00 0.48 0.00 0.00 55.95 55.74 3kgu s SER 46 Cb -0.01 0.73 0.00 0.00 0.10 0.00 0.00 66.02 66.85 3kgu s SER 46 CO -0.06 -1.37 0.00 0.61 0.98 0.00 0.00 173.24 173.40 3kgu n GLY 47 N -0.47 -1.29 3.28 7.32 0.00 -0.85 -4.98 105.19 108.20 3kgu n GLY 47 Ca -0.05 -0.92 -0.28 0.00 0.00 0.00 0.00 46.02 44.77 3kgu n GLY 47 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kgu s LYS 48 N -0.56 1.74 0.40 1.61 1.02 -1.26 -1.34 119.74 121.35 3kgu s LYS 48 Ca 0.00 -0.94 -0.27 0.00 0.02 0.00 0.00 55.97 54.79 3kgu s LYS 48 Cb 0.00 -1.79 -0.09 0.00 -0.52 0.00 0.00 37.83 35.43 3kgu s LYS 48 CO 0.00 0.48 1.34 0.95 -0.92 0.00 0.00 175.35 177.20 3kgu s THR 49 N -0.68 2.49 0.42 2.17 -4.23 -0.66 -4.78 115.64 110.38 3kgu s THR 49 Ca 0.09 0.46 -0.07 0.00 -1.18 0.00 0.00 61.69 60.99 3kgu s THR 49 Cb -0.09 -3.27 0.10 0.00 1.34 0.00 0.00 72.50 70.57 3kgu s THR 49 CO 0.01 0.08 0.49 -1.54 -0.54 0.00 0.00 174.62 173.12 3kgu n SER 50 N 0.24 -0.49 0.32 3.99 3.41 -0.02 -1.69 113.62 119.38 3kgu n SER 50 Ca 0.03 -1.04 0.20 0.00 -0.26 0.00 0.00 58.87 57.80 3kgu n SER 50 Cb 0.42 -0.40 1.04 0.00 -0.26 0.00 0.00 64.21 65.01 3kgu n SER 50 CO 0.00 0.00 0.00 1.05 -0.16 0.00 0.00 175.04 175.93 3kgu h GLU 51 N 0.00 0.00 -0.27 4.33 4.11 -1.94 -0.06 114.58 120.75 3kgu h GLU 51 Ca -0.17 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.26 3kgu h GLU 51 Cb 0.48 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.73 3kgu h GLU 51 CO 0.11 0.01 0.00 -1.13 0.07 0.00 0.00 179.01 178.08 3kgu n SER 52 N -3.22 2.32 -0.19 3.06 3.41 -1.26 -4.78 113.62 112.97 3kgu n SER 52 Ca -0.02 -1.84 -0.02 0.00 -0.26 0.00 0.00 58.87 56.73 3kgu n SER 52 Cb 0.14 -0.17 -0.01 0.00 -0.26 0.00 0.00 64.21 63.91 3kgu n SER 52 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3kgu n GLY 53 N 1.26 0.56 3.67 5.00 0.00 -0.03 -4.80 105.19 110.84 3kgu n GLY 53 Ca 0.17 -0.38 -0.31 0.00 0.00 0.00 0.00 46.02 45.50 3kgu n GLY 53 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3kgu s GLU 54 N -1.40 2.57 -0.24 1.61 2.02 -1.26 -0.95 118.70 121.06 3kgu s GLU 54 Ca 0.00 -0.78 0.01 0.00 0.02 0.00 0.00 54.97 54.21 3kgu s GLU 54 Cb 0.00 -2.55 0.06 0.00 0.10 0.00 0.00 34.13 31.75 3kgu s GLU 54 CO 0.00 0.57 -0.05 -1.17 0.02 0.00 0.00 175.26 174.63 3kgu s LEU 55 N -2.00 2.63 0.27 1.80 2.96 0.71 -0.83 118.68 124.21 3kgu s LEU 55 Ca 0.23 -1.22 0.07 0.00 -0.22 0.00 0.00 54.13 52.99 3kgu s LEU 55 Cb -0.12 -1.18 -0.03 0.00 0.50 0.00 0.00 46.19 45.36 3kgu s LEU 55 CO 0.15 -0.24 0.21 -1.00 -1.32 0.00 0.00 176.35 174.15 3kgu s HIS 56 N 1.39 3.04 -0.68 5.38 3.76 -1.26 -2.49 115.29 124.43 3kgu s HIS 56 Ca -0.05 -0.17 0.00 0.00 -0.15 0.00 0.00 55.06 54.69 3kgu s HIS 56 Cb -0.19 -1.50 0.00 0.00 1.11 0.00 0.00 32.58 32.00 3kgu s HIS 56 CO -0.07 0.44 0.00 0.41 -0.85 0.00 0.00 174.74 174.67 3kgu n GLY 57 N -1.22 0.11 0.25 -2.22 0.00 -1.26 -4.95 105.19 95.90 3kgu n GLY 57 Ca -0.06 -0.57 -0.09 0.00 0.00 0.00 0.00 46.02 45.30 3kgu n GLY 57 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 3kgu h LEU 58 N 0.00 0.78 0.00 0.99 3.38 -1.86 -3.48 115.31 115.12 3kgu h LEU 58 Ca -0.18 -0.33 -0.13 0.00 0.09 0.00 0.00 57.88 57.33 3kgu h LEU 58 Cb 1.09 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 41.60 3kgu h LEU 58 CO 0.22 1.04 -0.04 1.07 0.09 0.00 0.00 178.44 180.82 3kgu n THR 59 N -4.06 0.00 -4.38 0.22 5.66 -1.26 -4.79 114.28 105.66 3kgu n THR 59 Ca -0.01 -0.89 -0.19 0.00 -3.05 0.00 0.00 64.05 59.90 3kgu n THR 59 Cb 0.50 0.58 -0.10 0.00 -1.55 0.00 0.00 70.33 69.75 3kgu n THR 59 CO 0.00 0.00 0.00 0.42 -3.05 0.00 0.00 175.07 172.44 3kgu s THR 60 N -2.62 1.36 0.35 1.09 -4.23 -1.26 -4.60 115.64 105.73 3kgu s THR 60 Ca 0.15 -2.08 0.03 0.00 -1.18 0.00 0.00 61.69 58.61 3kgu s THR 60 Cb -0.01 -2.39 0.27 0.00 1.34 0.00 0.00 72.50 71.71 3kgu s THR 60 CO 0.10 -0.32 1.99 -0.33 -0.54 0.00 0.00 174.62 175.53 3kgu h GLU 61 N 2.37 0.81 -0.30 3.99 4.39 -1.98 -1.65 114.58 122.22 3kgu h GLU 61 Ca -0.39 -0.05 -0.16 0.00 0.34 0.00 0.00 59.36 59.10 3kgu h GLU 61 Cb 1.23 -0.18 -0.01 0.00 -0.10 0.00 0.00 28.75 29.69 3kgu h GLU 61 CO 0.66 0.54 -0.46 0.93 -1.16 0.00 0.00 179.01 179.51 3kgu h GLU 62 N 0.83 0.79 0.00 2.33 3.07 -2.04 -3.29 114.58 116.27 3kgu h GLU 62 Ca 0.27 -0.45 -0.21 0.00 -0.50 0.00 0.00 59.36 58.47 3kgu h GLU 62 Cb 0.04 0.03 -0.03 0.00 -0.84 0.00 0.00 28.75 27.94 3kgu h GLU 62 CO -0.07 1.08 -1.24 1.49 -1.40 0.00 0.00 179.01 178.86 3kgu h GLU 63 N 0.63 0.00 -4.25 2.33 4.81 -1.92 -3.40 114.58 112.78 3kgu h GLU 63 Ca 0.04 0.00 -0.73 0.00 -0.13 0.00 0.00 59.36 58.53 3kgu h GLU 63 Cb 1.04 0.00 -0.12 0.00 0.63 0.00 0.00 28.75 30.29 3kgu h GLU 63 CO 0.10 0.61 2.12 0.34 -0.73 0.00 0.00 179.01 181.45 3kgu n PHE 64 N -3.13 3.81 -2.25 0.92 7.35 -0.64 -4.97 117.46 118.56 3kgu n PHE 64 Ca -0.07 -2.98 -0.27 0.00 -0.76 0.00 0.00 57.45 53.37 3kgu n PHE 64 Cb 0.92 -2.23 0.04 0.00 0.35 0.00 0.00 39.48 38.56 3kgu n PHE 64 CO 0.00 0.00 0.00 0.14 -0.76 0.00 0.00 176.76 176.14 3kgu s VAL 65 N 1.81 3.46 0.53 -2.13 -7.23 -1.26 -4.95 120.40 110.63 3kgu s VAL 65 Ca 0.44 0.09 -0.20 0.00 -1.81 0.00 0.00 61.98 60.50 3kgu s VAL 65 Cb 0.07 -3.41 -0.08 0.00 0.56 0.00 0.00 36.38 33.51 3kgu s VAL 65 CO -0.01 -0.45 0.76 -0.62 -0.31 0.00 0.00 175.10 174.48 3kgu n GLU 66 N -2.73 0.82 -3.55 4.82 1.02 -1.26 -4.91 120.64 114.86 3kgu n GLU 66 Ca 0.05 0.31 0.00 0.00 -0.02 0.00 0.00 57.16 57.50 3kgu n GLU 66 Cb 0.58 -1.89 0.00 0.00 -0.02 0.00 0.00 31.44 30.11 3kgu n GLU 66 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3kgu n GLY 67 N 1.50 -2.21 3.57 0.62 0.00 -1.18 -4.99 105.19 102.50 3kgu n GLY 67 Ca 0.12 -1.38 -0.35 0.00 0.00 0.00 0.00 46.02 44.41 3kgu n GLY 67 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kgu s ILE 68 N -2.10 4.47 0.11 -0.61 1.01 -1.26 -1.24 121.20 121.59 3kgu s ILE 68 Ca 0.00 -0.14 0.09 0.00 0.00 0.00 0.00 60.65 60.60 3kgu s ILE 68 Cb 0.00 -3.01 -0.04 0.00 0.01 0.00 0.00 42.46 39.42 3kgu s ILE 68 CO 0.00 0.45 -0.23 -0.31 0.00 0.00 0.00 174.94 174.85 3kgu s TYR 69 N 0.55 1.99 -0.07 3.97 1.51 0.10 -0.84 117.35 124.56 3kgu s TYR 69 Ca 0.01 -0.40 0.03 0.00 -1.01 0.00 0.00 57.07 55.70 3kgu s TYR 69 Cb -0.13 -1.08 0.01 0.00 -0.11 0.00 0.00 41.96 40.64 3kgu s TYR 69 CO 0.02 0.26 -0.17 0.21 -1.11 0.00 0.00 175.55 174.75 3kgu s LYS 70 N -1.97 2.19 -0.24 -0.62 2.20 -0.07 -1.62 119.74 119.61 3kgu s LYS 70 Ca 0.09 -0.60 -0.04 0.00 -0.36 0.00 0.00 55.97 55.07 3kgu s LYS 70 Cb -0.10 -1.74 0.00 0.00 -1.51 0.00 0.00 37.83 34.49 3kgu s LYS 70 CO 0.05 0.10 -0.03 0.08 -0.36 0.00 0.00 175.35 175.19 3kgu s VAL 71 N 0.48 3.29 -0.19 4.02 1.01 0.34 -0.12 120.40 129.24 3kgu s VAL 71 Ca -0.15 -0.68 -0.03 0.00 0.00 0.00 0.00 61.98 61.12 3kgu s VAL 71 Cb -0.16 -2.57 -0.01 0.00 0.00 0.00 0.00 36.38 33.63 3kgu s VAL 71 CO 0.05 0.32 -0.05 -0.70 0.00 0.00 0.00 175.10 174.71 3kgu s GLU 72 N 1.44 3.44 -0.21 2.72 2.12 0.93 -0.32 118.70 128.82 3kgu s GLU 72 Ca 0.04 -0.61 -0.04 0.00 0.36 0.00 0.00 54.97 54.72 3kgu s GLU 72 Cb -0.15 -2.93 -0.01 0.00 0.26 0.00 0.00 34.13 31.29 3kgu s GLU 72 CO -0.03 -0.04 -0.03 0.42 -0.54 0.00 0.00 175.26 175.04 3kgu s ILE 73 N 1.06 3.57 -1.30 -3.70 1.01 0.44 -0.81 121.20 121.47 3kgu s ILE 73 Ca 0.01 -0.43 -0.18 0.00 0.00 0.00 0.00 60.65 60.04 3kgu s ILE 73 Cb -0.15 -2.62 0.07 0.00 0.01 0.00 0.00 42.46 39.78 3kgu s ILE 73 CO -0.00 0.43 1.73 -0.62 0.00 0.00 0.00 174.94 176.48 3kgu s ASP 74 N 1.27 6.84 0.18 3.58 -1.08 -0.02 -1.72 116.67 125.72 3kgu s ASP 74 Ca 0.03 -2.45 0.01 0.00 -0.52 0.00 0.00 52.55 49.62 3kgu s ASP 74 Cb -0.14 -2.58 0.07 0.00 -1.46 0.00 0.00 42.92 38.81 3kgu s ASP 74 CO -0.01 -1.17 1.44 0.71 0.52 0.00 0.00 175.17 176.67 3kgu h THR 75 N 5.57 1.41 -0.24 1.71 1.35 -1.87 -3.23 112.91 117.61 3kgu h THR 75 Ca 0.45 -2.24 0.02 0.00 -0.55 0.00 0.00 66.41 64.09 3kgu h THR 75 Cb 0.87 2.19 -0.02 0.00 -1.73 0.00 0.00 68.15 69.46 3kgu h THR 75 CO 1.46 0.66 0.10 0.50 -0.25 0.00 0.00 175.52 177.99 3kgu h LYS 76 N 0.21 0.21 -0.58 4.72 3.64 -1.76 -1.67 116.57 121.35 3kgu h LYS 76 Ca -0.03 -0.01 -0.03 0.00 -1.27 0.00 0.00 60.65 59.31 3kgu h LYS 76 Cb 1.33 -0.05 -0.03 0.00 -0.41 0.00 0.00 32.23 33.07 3kgu h LYS 76 CO 0.12 0.14 0.25 0.77 -2.27 0.00 0.00 179.45 178.47 3kgu h SER 77 N 0.22 0.75 0.39 4.20 0.02 -1.87 -1.00 113.55 116.26 3kgu h SER 77 Ca 0.10 -0.08 -0.02 0.00 -0.84 0.00 0.00 61.79 60.95 3kgu h SER 77 Cb 0.05 -0.19 0.00 0.00 0.14 0.00 0.00 62.40 62.40 3kgu h SER 77 CO -0.08 0.66 -0.19 0.22 -1.14 0.00 0.00 176.83 176.29 3kgu h TYR 78 N 0.82 -0.50 -0.58 3.45 3.20 -1.47 -1.63 116.97 120.26 3kgu h TYR 78 Ca 0.20 -0.01 -0.05 0.00 3.14 0.00 0.00 58.73 62.01 3kgu h TYR 78 Cb 0.13 0.17 -0.03 0.00 1.54 0.00 0.00 36.73 38.54 3kgu h TYR 78 CO 0.01 -0.31 0.16 -1.49 -1.64 0.00 0.00 178.16 174.88 3kgu h TRP 79 N -0.53 0.90 -0.98 -3.82 4.06 -1.13 -2.69 115.95 111.77 3kgu h TRP 79 Ca -0.05 -0.08 0.00 0.00 2.06 0.00 0.00 58.89 60.82 3kgu h TRP 79 Cb 0.41 -0.27 -0.05 0.00 -1.00 0.00 0.00 29.16 28.26 3kgu h TRP 79 CO -0.06 0.74 0.62 0.87 -3.56 0.00 0.00 178.44 177.06 3kgu h LYS 80 N 0.85 1.30 0.00 0.49 1.57 -1.08 -1.21 116.57 118.49 3kgu h LYS 80 Ca 0.19 -0.10 -0.02 0.00 -1.87 0.00 0.00 60.65 58.85 3kgu h LYS 80 Cb 0.28 -0.28 -0.00 0.00 0.08 0.00 0.00 32.23 32.31 3kgu h LYS 80 CO -0.00 0.88 -0.10 0.00 -0.57 0.00 0.00 179.45 179.66 3kgu h ALA 81 N 1.35 1.32 -0.02 3.86 0.00 -0.97 -2.47 119.26 122.34 3kgu h ALA 81 Ca 0.35 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.17 3kgu h ALA 81 Cb -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.66 3kgu h ALA 81 CO -0.07 0.13 -0.21 1.28 0.00 0.00 0.00 179.25 180.37 3kgu n LEU 82 N -3.67 1.93 -0.74 0.00 4.77 -0.53 -4.97 117.00 113.79 3kgu n LEU 82 Ca -0.02 -0.65 -0.06 0.00 -0.03 0.00 0.00 56.01 55.25 3kgu n LEU 82 Cb 0.22 -0.03 -0.00 0.00 -2.33 0.00 0.00 43.42 41.28 3kgu n LEU 82 CO 0.30 0.34 -0.07 0.61 -1.33 0.00 0.00 177.39 177.24 3kgu n GLY 83 N 1.34 0.14 3.15 -0.72 0.00 -0.76 -5.04 105.19 103.29 3kgu n GLY 83 Ca 0.13 -0.62 -0.30 0.00 0.00 0.00 0.00 46.02 45.23 3kgu n GLY 83 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kgu s ILE 84 N -2.35 1.78 -0.01 -0.61 1.01 -0.94 -5.04 121.20 115.04 3kgu s ILE 84 Ca 0.01 -0.85 -0.30 0.00 0.00 0.00 0.00 60.65 59.52 3kgu s ILE 84 Cb -0.00 -1.57 -0.07 0.00 0.01 0.00 0.00 42.46 40.83 3kgu s ILE 84 CO 0.01 0.50 1.70 -0.44 0.00 0.00 0.00 174.94 176.71 3kgu s SER 85 N 0.55 6.62 0.22 3.58 0.01 -1.26 -4.13 113.70 119.29 3kgu s SER 85 Ca -0.15 2.37 0.05 0.00 1.31 0.00 0.00 55.95 59.53 3kgu s SER 85 Cb -0.17 -2.54 -0.03 0.00 0.21 0.00 0.00 66.02 63.49 3kgu s SER 85 CO 0.05 -0.93 0.30 -2.16 0.41 0.00 0.00 173.24 170.91 3kgu s PRO 86 N 3.70 3.30 -0.20 12.44 0.04 -1.26 -4.79 135.00 148.23 3kgu s PRO 86 Ca 0.76 -0.79 -0.22 0.00 0.04 0.00 0.00 61.00 60.78 3kgu s PRO 86 Cb -0.36 -2.82 -0.20 0.00 0.04 0.00 0.00 34.50 31.16 3kgu s PRO 86 CO 0.32 0.45 0.27 0.35 0.04 0.00 0.00 177.00 178.43 3kgu h PHE 87 N 1.51 0.00 -3.93 0.56 3.57 -1.27 -3.49 116.94 113.90 3kgu h PHE 87 Ca -0.50 0.00 -0.46 0.00 3.53 0.00 0.00 57.97 60.53 3kgu h PHE 87 Cb 1.22 0.00 -0.02 0.00 2.79 0.00 0.00 35.95 39.94 3kgu h PHE 87 CO 0.50 1.41 0.24 -1.01 -2.23 0.00 0.00 178.31 177.22 3kgu s HIS 88 N -2.34 3.35 0.22 0.41 3.76 -1.26 -4.97 115.29 114.46 3kgu s HIS 88 Ca -0.27 1.42 0.04 0.00 -0.15 0.00 0.00 55.06 56.10 3kgu s HIS 88 Cb 0.05 -2.71 0.20 0.00 1.11 0.00 0.00 32.58 31.23 3kgu s HIS 88 CO 0.60 -0.05 1.53 0.93 -0.85 0.00 0.00 174.74 176.89 3kgu h GLU 89 N 1.94 0.24 -2.14 1.40 4.39 -1.98 -3.38 114.58 115.05 3kgu h GLU 89 Ca -0.48 -0.18 0.30 0.00 0.34 0.00 0.00 59.36 59.33 3kgu h GLU 89 Cb 1.18 0.03 -0.07 0.00 -0.10 0.00 0.00 28.75 29.79 3kgu h GLU 89 CO 0.63 0.81 0.82 -3.38 -1.16 0.00 0.00 179.01 176.72 3kgu s HIS 90 N -3.68 0.03 -0.17 4.33 -3.43 -1.26 -3.81 115.29 107.29 3kgu s HIS 90 Ca -0.04 -0.21 -0.00 0.00 -0.80 0.00 0.00 55.06 54.01 3kgu s HIS 90 Cb 0.12 0.59 -0.00 0.00 -1.43 0.00 0.00 32.58 31.86 3kgu s HIS 90 CO 0.80 -0.43 -0.14 0.00 -2.00 0.00 0.00 174.74 172.98 3kgu s ALA 91 N -2.12 2.54 -0.13 -1.38 0.00 -0.70 -4.89 121.76 115.07 3kgu s ALA 91 Ca 0.26 -1.09 -0.04 0.00 0.00 0.00 0.00 51.96 51.09 3kgu s ALA 91 Cb -0.00 -1.31 -0.03 0.00 0.00 0.00 0.00 23.12 21.78 3kgu s ALA 91 CO 0.00 -0.14 0.00 -1.21 0.00 0.00 0.00 175.76 174.41 3kgu s GLU 92 N 0.99 3.46 -0.17 0.00 2.02 -1.26 -0.42 118.70 123.32 3kgu s GLU 92 Ca -0.02 -0.43 0.01 0.00 0.02 0.00 0.00 54.97 54.55 3kgu s GLU 92 Cb -0.15 -2.94 0.03 0.00 0.10 0.00 0.00 34.13 31.17 3kgu s GLU 92 CO -0.03 0.45 -0.14 0.08 0.02 0.00 0.00 175.26 175.64 3kgu s VAL 93 N -0.16 1.67 -0.13 2.63 1.01 0.56 -4.97 120.40 121.00 3kgu s VAL 93 Ca 0.05 -0.81 0.02 0.00 0.00 0.00 0.00 61.98 61.24 3kgu s VAL 93 Cb -0.13 -1.61 0.01 0.00 0.00 0.00 0.00 36.38 34.65 3kgu s VAL 93 CO 0.02 0.37 -0.20 -0.69 0.00 0.00 0.00 175.10 174.60 3kgu s VAL 94 N 1.43 1.91 0.12 2.92 1.01 -1.26 -0.50 120.40 126.02 3kgu s VAL 94 Ca 0.03 -0.88 -0.11 0.00 0.00 0.00 0.00 61.98 61.01 3kgu s VAL 94 Cb -0.14 -1.70 0.01 0.00 0.00 0.00 0.00 36.38 34.55 3kgu s VAL 94 CO -0.10 0.52 0.29 0.72 0.00 0.00 0.00 175.10 176.53 3kgu s PHE 95 N 0.90 0.08 -0.25 5.22 -0.71 -0.64 -5.00 117.98 117.57 3kgu s PHE 95 Ca -0.06 -0.46 -0.11 0.00 -1.04 0.00 0.00 56.93 55.26 3kgu s PHE 95 Cb -0.15 0.06 -0.05 0.00 -1.21 0.00 0.00 43.02 41.67 3kgu s PHE 95 CO -0.03 -0.65 0.17 0.99 -1.34 0.00 0.00 175.22 174.37 3kgu s THR 96 N -3.87 5.35 -0.10 -4.49 2.01 -1.26 -0.72 115.64 112.56 3kgu s THR 96 Ca 0.07 0.19 -0.23 0.00 0.31 0.00 0.00 61.69 62.03 3kgu s THR 96 Cb 0.03 -3.51 -0.03 0.00 0.01 0.00 0.00 72.50 69.00 3kgu s THR 96 CO -0.09 0.32 0.69 0.00 -0.69 0.00 0.00 174.62 174.86 3kgu s ALA 97 N 1.21 3.39 -0.06 7.40 0.00 -0.37 -4.98 121.76 128.34 3kgu s ALA 97 Ca 0.08 0.06 0.04 0.00 0.00 0.00 0.00 51.96 52.13 3kgu s ALA 97 Cb -0.14 -2.97 -0.00 0.00 0.00 0.00 0.00 23.12 20.01 3kgu s ALA 97 CO 0.06 -0.20 -0.18 -0.80 0.00 0.00 0.00 175.76 174.64 3kgu s ASN 98 N 0.87 2.26 -0.18 0.00 0.01 -1.26 -3.07 114.94 113.57 3kgu s ASN 98 Ca 0.36 -0.38 -0.23 0.00 -0.71 0.00 0.00 52.86 51.90 3kgu s ASN 98 Cb -0.17 -0.76 -0.02 0.00 0.41 0.00 0.00 41.25 40.71 3kgu s ASN 98 CO 0.16 0.14 0.74 -1.81 -1.51 0.00 0.00 177.10 174.82 3kgu s ASP 99 N 0.18 6.85 0.00 -1.22 1.01 -1.26 -4.85 116.67 117.37 3kgu s ASP 99 Ca -0.08 1.04 0.00 0.00 0.71 0.00 0.00 52.55 54.22 3kgu s ASP 99 Cb -0.13 -2.41 0.00 0.00 1.01 0.00 0.00 42.92 41.39 3kgu s ASP 99 CO 0.03 -0.33 0.00 -1.54 0.21 0.00 0.00 175.17 173.54 3kgu n SER 100 N 5.08 0.75 -3.11 0.27 3.41 -1.26 -5.10 113.62 113.65 3kgu n SER 100 Ca 0.02 0.00 -0.10 0.00 -0.26 0.00 0.00 58.87 58.53 3kgu n SER 100 Cb 0.49 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.45 3kgu n SER 100 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 3kgu s GLY 101 N -4.80 0.56 0.37 5.00 0.00 -1.26 -5.11 107.32 102.08 3kgu s GLY 101 Ca 0.00 -0.87 -0.28 0.00 0.00 0.00 0.00 44.72 43.56 3kgu s GLY 101 CO 0.00 -0.44 1.52 -4.14 0.00 0.00 0.00 173.10 170.03 3kgu s PRO 102 N -2.67 4.10 0.00 2.90 0.02 -1.26 -5.02 135.00 133.07 3kgu s PRO 102 Ca 0.18 2.60 0.03 0.00 0.02 0.00 0.00 61.00 63.83 3kgu s PRO 102 Cb -0.04 -2.97 -0.01 0.00 0.02 0.00 0.00 34.50 31.50 3kgu s PRO 102 CO 0.13 -0.57 -0.10 1.03 -0.33 0.00 0.00 177.00 177.16 3kgu s ARG 103 N -1.85 0.75 -0.03 5.54 1.81 -1.26 -4.45 118.95 119.46 3kgu s ARG 103 Ca 0.55 -0.43 0.05 0.00 -1.72 0.00 0.00 55.73 54.18 3kgu s ARG 103 Cb -0.47 -0.71 -0.01 0.00 -0.45 0.00 0.00 34.95 33.30 3kgu s ARG 103 CO 0.61 0.19 -0.19 1.03 -0.68 0.00 0.00 175.30 176.26 3kgu s ARG 104 N -0.49 1.73 -0.19 3.54 0.52 0.09 -4.79 118.95 119.38 3kgu s ARG 104 Ca 0.02 -0.68 -0.02 0.00 -0.52 0.00 0.00 55.73 54.54 3kgu s ARG 104 Cb -0.05 -1.58 -0.00 0.00 0.52 0.00 0.00 34.95 33.83 3kgu s ARG 104 CO -0.00 0.35 -0.10 0.71 0.02 0.00 0.00 175.30 176.27 3kgu s TYR 105 N -0.24 2.88 -0.23 -0.53 1.51 -0.17 -1.16 117.35 119.41 3kgu s TYR 105 Ca 0.02 -1.00 -0.04 0.00 -1.01 0.00 0.00 57.07 55.04 3kgu s TYR 105 Cb -0.10 -1.99 -0.00 0.00 -0.11 0.00 0.00 41.96 39.76 3kgu s TYR 105 CO 0.01 -0.51 -0.03 0.99 -1.11 0.00 0.00 175.55 174.91 3kgu s THR 106 N 1.11 3.42 -0.40 -0.71 2.01 -0.41 -0.67 115.64 119.99 3kgu s THR 106 Ca 0.01 -0.57 -0.16 0.00 0.31 0.00 0.00 61.69 61.27 3kgu s THR 106 Cb -0.14 -2.61 0.01 0.00 0.01 0.00 0.00 72.50 69.77 3kgu s THR 106 CO -0.03 0.35 0.40 -0.63 -0.69 0.00 0.00 174.62 174.02 3kgu s ILE 107 N 1.47 5.14 -0.10 1.82 -1.09 -0.20 -0.83 121.20 127.41 3kgu s ILE 107 Ca 0.05 -0.32 -0.03 0.00 -2.23 0.00 0.00 60.65 58.12 3kgu s ILE 107 Cb -0.15 -3.97 -0.03 0.00 -1.58 0.00 0.00 42.46 36.72 3kgu s ILE 107 CO -0.02 -0.33 0.01 0.00 -1.23 0.00 0.00 174.94 173.37 3kgu s ALA 108 N 2.03 3.33 -0.05 9.38 0.00 -0.36 -1.14 121.76 134.94 3kgu s ALA 108 Ca 0.11 -0.79 0.02 0.00 0.00 0.00 0.00 51.96 51.30 3kgu s ALA 108 Cb -0.17 -1.56 0.01 0.00 0.00 0.00 0.00 23.12 21.40 3kgu s ALA 108 CO 0.13 0.54 -0.09 0.00 0.00 0.00 0.00 175.76 176.33 3kgu s ALA 109 N -0.73 0.98 -0.22 0.00 0.00 -0.16 -1.31 121.76 120.32 3kgu s ALA 109 Ca 0.12 -0.29 -0.06 0.00 0.00 0.00 0.00 51.96 51.73 3kgu s ALA 109 Cb -0.12 -0.45 -0.02 0.00 0.00 0.00 0.00 23.12 22.53 3kgu s ALA 109 CO 0.02 0.09 0.02 -1.17 0.00 0.00 0.00 175.76 174.72 3kgu s LEU 110 N 0.59 3.25 -0.12 0.00 2.96 0.26 -0.92 118.68 124.70 3kgu s LEU 110 Ca -0.10 -0.24 -0.02 0.00 -0.22 0.00 0.00 54.13 53.55 3kgu s LEU 110 Cb -0.13 -1.84 -0.03 0.00 0.50 0.00 0.00 46.19 44.69 3kgu s LEU 110 CO 0.02 0.01 -0.06 -0.76 -1.32 0.00 0.00 176.35 174.24 3kgu s LEU 111 N 1.32 3.16 0.17 -0.68 1.43 0.00 -1.60 118.68 122.48 3kgu s LEU 111 Ca 0.04 -0.11 0.05 0.00 -1.03 0.00 0.00 54.13 53.09 3kgu s LEU 111 Cb -0.15 -1.73 -0.05 0.00 0.03 0.00 0.00 46.19 44.30 3kgu s LEU 111 CO 0.01 0.24 -0.11 -0.44 0.23 0.00 0.00 176.35 176.29 3kgu s SER 112 N -0.07 2.02 0.34 2.29 0.01 0.45 -0.92 113.70 117.81 3kgu s SER 112 Ca 0.01 -1.03 0.04 0.00 1.31 0.00 0.00 55.95 56.28 3kgu s SER 112 Cb -0.13 -0.05 0.66 0.00 0.21 0.00 0.00 66.02 66.71 3kgu s SER 112 CO 0.03 -0.30 1.96 -0.65 0.41 0.00 0.00 173.24 174.69 3kgu h PRO 113 N 2.70 0.83 -0.18 12.44 0.11 -1.98 -2.96 132.00 142.97 3kgu h PRO 113 Ca -0.37 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.69 3kgu h PRO 113 Cb 1.20 -0.19 0.00 0.00 0.11 0.00 0.00 31.00 32.12 3kgu h PRO 113 CO 0.63 0.55 0.00 0.66 -0.21 0.00 0.00 178.00 179.63 3kgu n TYR 114 N -4.47 0.33 -3.53 0.65 4.02 -1.26 -0.70 117.16 112.20 3kgu n TYR 114 Ca 0.10 -0.63 -0.17 0.00 -0.01 0.00 0.00 57.90 57.19 3kgu n TYR 114 Cb 0.17 -0.10 -0.06 0.00 -0.02 0.00 0.00 39.34 39.34 3kgu n TYR 114 CO 0.00 0.00 0.00 -1.54 -1.01 0.00 0.00 176.86 174.31 3kgu s SER 115 N -1.40 -0.63 0.02 7.72 1.04 -1.12 -4.95 113.70 114.38 3kgu s SER 115 Ca 0.20 0.64 -0.09 0.00 0.48 0.00 0.00 55.95 57.18 3kgu s SER 115 Cb 0.14 0.53 0.00 0.00 0.10 0.00 0.00 66.02 66.79 3kgu s SER 115 CO 0.08 -0.62 0.18 -0.72 0.98 0.00 0.00 173.24 173.14 3kgu s TYR 116 N -1.35 0.03 0.02 5.02 -0.85 -1.26 -0.41 117.35 118.54 3kgu s TYR 116 Ca -0.10 -0.17 0.07 0.00 -0.52 0.00 0.00 57.07 56.35 3kgu s TYR 116 Cb -0.00 -0.03 -0.02 0.00 0.38 0.00 0.00 41.96 42.29 3kgu s TYR 116 CO 0.08 -0.37 -0.22 0.45 -1.52 0.00 0.00 175.55 173.97 3kgu s SER 117 N -1.74 2.63 -0.00 -0.18 0.15 -0.63 -4.98 113.70 108.95 3kgu s SER 117 Ca -0.10 -0.47 0.02 0.00 0.70 0.00 0.00 55.95 56.09 3kgu s SER 117 Cb -0.04 -0.26 -0.01 0.00 -1.71 0.00 0.00 66.02 64.01 3kgu s SER 117 CO -0.01 0.23 -0.05 0.28 1.20 0.00 0.00 173.24 174.89 3kgu s THR 118 N -0.67 0.40 0.07 6.45 -1.32 -1.26 -0.57 115.64 118.73 3kgu s THR 118 Ca 0.09 -0.26 0.02 0.00 -1.21 0.00 0.00 61.69 60.32 3kgu s THR 118 Cb -0.09 -0.35 -0.03 0.00 -1.51 0.00 0.00 72.50 70.52 3kgu s THR 118 CO 0.01 0.08 -0.07 0.28 -2.21 0.00 0.00 174.62 172.71 3kgu s THR 119 N -0.19 0.56 -0.16 5.08 -1.32 -0.42 -5.01 115.64 114.18 3kgu s THR 119 Ca 0.01 -1.52 -0.02 0.00 -1.21 0.00 0.00 61.69 58.96 3kgu s THR 119 Cb -0.02 -1.15 -0.02 0.00 -1.51 0.00 0.00 72.50 69.80 3kgu s THR 119 CO -0.00 -0.66 -0.09 0.00 -2.21 0.00 0.00 174.62 171.66 3kgu s ALA 120 N -2.60 2.75 -0.34 11.08 0.00 -1.26 -1.23 121.76 130.17 3kgu s ALA 120 Ca 0.01 -0.93 -0.07 0.00 0.00 0.00 0.00 51.96 50.96 3kgu s ALA 120 Cb -0.02 -1.40 0.03 0.00 0.00 0.00 0.00 23.12 21.73 3kgu s ALA 120 CO -0.03 0.09 0.12 0.08 0.00 0.00 0.00 175.76 176.02 3kgu s VAL 121 N 0.60 3.92 -0.26 0.00 1.01 -0.01 -4.99 120.40 120.68 3kgu s VAL 121 Ca -0.06 -1.02 -0.03 0.00 0.00 0.00 0.00 61.98 60.87 3kgu s VAL 121 Cb -0.15 -3.19 0.02 0.00 0.00 0.00 0.00 36.38 33.07 3kgu s VAL 121 CO 0.03 -0.15 -0.02 -0.69 0.00 0.00 0.00 175.10 174.27 3kgu s VAL 122 N 1.44 3.19 0.42 2.92 1.01 -1.26 -1.29 120.40 126.83 3kgu s VAL 122 Ca -0.01 -0.95 0.03 0.00 0.00 0.00 0.00 61.98 61.06 3kgu s VAL 122 Cb -0.19 -2.64 -0.03 0.00 0.00 0.00 0.00 36.38 33.52 3kgu s VAL 122 CO 0.03 0.15 0.08 0.42 0.00 0.00 0.00 175.10 175.79 3kgu s THR 123 N 1.37 0.87 0.00 3.92 -4.23 -0.31 -4.94 115.64 112.32 3kgu s THR 123 Ca 0.01 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 58.52 3kgu s THR 123 Cb -0.17 -2.38 0.00 0.00 1.34 0.00 0.00 72.50 71.29 3kgu s THR 123 CO -0.02 0.00 0.00 0.59 -0.54 0.00 0.00 174.62 174.65