#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k1s h TYR 2 N 0.00 -0.82 0.00 2.98 3.20 -2.06 -1.87 116.97 118.41 2k1s h TYR 2 Ca 0.00 0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.88 2k1s h TYR 2 Cb 0.00 0.33 0.00 0.00 1.54 0.00 0.00 36.73 38.60 2k1s h TYR 2 CO 0.00 -0.43 -0.83 1.98 -1.64 0.00 0.00 178.16 177.24 2k1s h MET 3 N -0.60 0.00 -0.34 1.82 4.05 -2.01 -3.28 114.93 114.58 2k1s h MET 3 Ca 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.42 2k1s h MET 3 Cb 0.57 0.00 -0.02 0.00 -0.80 0.00 0.00 31.60 31.36 2k1s h MET 3 CO -0.10 0.00 0.22 0.22 0.23 0.00 0.00 176.91 177.48 2k1s h ASP 4 N 0.00 0.40 1.00 1.39 3.58 -1.93 0.26 116.42 121.12 2k1s h ASP 4 Ca 0.00 -0.03 -0.07 0.00 0.42 0.00 0.00 57.03 57.36 2k1s h ASP 4 Cb 0.99 -0.10 -0.01 0.00 1.72 0.00 0.00 39.33 41.93 2k1s h ASP 4 CO 0.00 0.31 -0.33 1.62 -2.88 0.00 0.00 179.24 177.95 2k1s h VAL 5 N 0.46 0.73 -0.37 2.25 3.04 -1.48 -2.55 116.25 118.33 2k1s h VAL 5 Ca 0.12 -1.47 -0.13 0.00 -1.01 0.00 0.00 66.70 64.22 2k1s h VAL 5 Cb -0.03 1.95 -0.01 0.00 -2.01 0.00 0.00 31.29 31.18 2k1s h VAL 5 CO -0.03 0.32 -0.28 -0.61 -1.01 0.00 0.00 177.57 175.97 2k1s h GLN 6 N 0.00 0.78 -0.24 4.17 -0.00 -1.36 -1.58 115.11 116.88 2k1s h GLN 6 Ca -0.00 -0.34 0.01 0.00 -0.00 0.00 0.00 58.65 58.31 2k1s h GLN 6 Cb 0.92 -0.02 -0.01 0.00 0.00 0.00 0.00 27.48 28.36 2k1s h GLN 6 CO 0.04 0.97 0.15 0.93 0.00 0.00 0.00 178.83 180.92 2k1s h GLU 7 N 0.67 0.30 -0.82 1.69 5.08 -0.20 -2.67 114.58 118.62 2k1s h GLU 7 Ca 0.08 -0.02 0.02 0.00 -1.00 0.00 0.00 59.36 58.44 2k1s h GLU 7 Cb 0.81 -0.07 -0.04 0.00 0.50 0.00 0.00 28.75 29.94 2k1s h GLU 7 CO 0.07 0.20 0.54 0.00 -1.00 0.00 0.00 179.01 178.81 2k1s h ALA 8 N 1.10 1.05 -0.78 3.43 0.00 -1.15 -1.03 119.26 121.87 2k1s h ALA 8 Ca 0.09 -0.05 -0.05 0.00 0.00 0.00 0.00 54.91 54.90 2k1s h ALA 8 Cb -0.02 -0.31 -0.03 0.00 0.00 0.00 0.00 17.79 17.42 2k1s h ALA 8 CO -0.03 0.41 0.28 0.87 0.00 0.00 0.00 179.25 180.78 2k1s h LYS 9 N 1.08 1.19 -0.50 0.00 1.57 -1.16 0.53 116.57 119.27 2k1s h LYS 9 Ca 0.31 -0.23 -0.11 0.00 -1.87 0.00 0.00 60.65 58.75 2k1s h LYS 9 Cb -0.08 -0.18 -0.02 0.00 0.08 0.00 0.00 32.23 32.03 2k1s h LYS 9 CO -0.08 0.98 -0.10 -0.07 -0.57 0.00 0.00 179.45 179.60 2k1s h LEU 10 N 1.15 0.93 0.00 2.94 3.38 -1.10 -1.28 115.31 121.32 2k1s h LEU 10 Ca 0.26 -0.29 0.00 0.00 0.09 0.00 0.00 57.88 57.93 2k1s h LEU 10 Cb 0.26 -0.25 0.00 0.00 0.09 0.00 0.00 40.66 40.76 2k1s h LEU 10 CO -0.02 1.04 0.00 -1.14 0.09 0.00 0.00 178.44 178.42 2k1s n ARG 11 N -4.15 0.17 -0.02 1.13 0.63 -0.43 -0.65 116.66 113.34 2k1s n ARG 11 Ca 0.02 0.08 -0.21 0.00 -0.92 0.00 0.00 57.85 56.81 2k1s n ARG 11 Cb 0.39 -1.50 -0.14 0.00 0.45 0.00 0.00 32.46 31.66 2k1s n ARG 11 CO 0.00 0.00 0.00 -3.47 -2.51 0.00 0.00 177.63 171.65 2k1s n ASP 12 N -1.40 2.09 0.01 6.15 2.03 0.12 -4.31 116.55 121.25 2k1s n ASP 12 Ca 0.09 0.18 -0.07 0.00 0.52 0.00 0.00 54.79 55.50 2k1s n ASP 12 Cb 0.24 -0.82 -0.13 0.00 -0.72 0.00 0.00 41.12 39.69 2k1s n ASP 12 CO 0.00 0.00 0.00 0.11 -1.92 0.00 0.00 177.20 175.39 2k1s h LYS 13 N -0.01 0.00 -0.90 -0.67 1.79 -1.07 -3.37 116.57 112.33 2k1s h LYS 13 Ca -0.44 0.00 -0.56 0.00 -2.18 0.00 0.00 60.65 57.46 2k1s h LYS 13 Cb 1.97 0.00 -0.29 0.00 -1.58 0.00 0.00 32.23 32.33 2k1s h LYS 13 CO 0.04 0.66 0.54 -1.33 -1.08 0.00 0.00 179.45 178.28 2k1s n MET 14 N -3.15 2.56 -0.06 3.15 2.81 0.18 -4.54 117.12 118.07 2k1s n MET 14 Ca -0.10 -3.28 -0.13 0.00 -1.81 0.00 0.00 57.70 52.37 2k1s n MET 14 Cb 1.00 -2.20 -0.12 0.00 -0.71 0.00 0.00 33.22 31.19 2k1s n MET 14 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 2k1s h ARG 15 N 1.61 -0.01 -0.53 0.03 3.08 -1.75 -3.38 114.38 113.43 2k1s h ARG 15 Ca 0.55 0.00 -0.18 0.00 0.07 0.00 0.00 59.98 60.43 2k1s h ARG 15 Cb 1.61 0.00 -0.11 0.00 0.08 0.00 0.00 29.97 31.55 2k1s h ARG 15 CO 1.24 0.85 0.14 0.41 -1.07 0.00 0.00 179.97 181.53 2k1s n GLY 16 N 1.39 4.20 0.02 0.04 0.00 -1.26 -4.32 105.19 105.26 2k1s n GLY 16 Ca -0.09 -1.09 0.11 0.00 0.00 0.00 0.00 46.02 44.95 2k1s n GLY 16 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2k1s n THR 17 N -0.62 0.05 -0.04 2.61 -2.24 -1.26 -4.97 114.28 107.80 2k1s n THR 17 Ca 0.35 -0.49 0.00 0.00 -2.27 0.00 0.00 64.05 61.64 2k1s n THR 17 Cb 1.19 -0.01 0.00 0.00 -2.10 0.00 0.00 70.33 69.41 2k1s n THR 17 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2k1s n GLY 18 N 1.26 0.63 3.69 3.38 0.00 -1.26 -4.98 105.19 107.91 2k1s n GLY 18 Ca -0.03 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.56 2k1s n GLY 18 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2k1s s VAL 19 N -2.26 4.74 -0.17 1.61 1.01 -1.26 -4.69 120.40 119.39 2k1s s VAL 19 Ca 0.00 2.00 -0.18 0.00 0.00 0.00 0.00 61.98 63.79 2k1s s VAL 19 Cb 0.00 -4.28 -0.04 0.00 0.00 0.00 0.00 36.38 32.06 2k1s s VAL 19 CO 0.00 0.05 0.49 -0.44 0.00 0.00 0.00 175.10 175.20 2k1s s SER 20 N 1.11 6.60 -0.54 3.32 0.01 -1.01 -4.76 113.70 118.42 2k1s s SER 20 Ca 0.50 0.72 -0.17 0.00 1.31 0.00 0.00 55.95 58.31 2k1s s SER 20 Cb -0.20 -2.29 0.11 0.00 0.21 0.00 0.00 66.02 63.85 2k1s s SER 20 CO 0.21 -0.10 0.54 -0.69 0.41 0.00 0.00 173.24 173.61 2k1s s VAL 21 N 1.21 5.10 -0.23 3.43 1.01 -1.26 -1.06 120.40 128.60 2k1s s VAL 21 Ca 0.24 -1.22 -0.07 0.00 0.00 0.00 0.00 61.98 60.93 2k1s s VAL 21 Cb -0.15 -4.33 -0.03 0.00 0.00 0.00 0.00 36.38 31.87 2k1s s VAL 21 CO 0.10 -0.87 0.06 -0.89 0.00 0.00 0.00 175.10 173.50 2k1s s THR 22 N 1.94 4.41 -0.04 3.92 2.01 0.47 -4.96 115.64 123.38 2k1s s THR 22 Ca 0.06 -0.15 -0.19 0.00 0.31 0.00 0.00 61.69 61.72 2k1s s THR 22 Cb -0.27 -3.03 -0.05 0.00 0.01 0.00 0.00 72.50 69.16 2k1s s THR 22 CO 0.05 0.38 0.52 -0.60 -0.69 0.00 0.00 174.62 174.28 2k1s s ARG 23 N 1.23 4.26 -0.28 4.92 6.06 -1.26 0.90 118.95 134.78 2k1s s ARG 23 Ca 0.05 0.59 -0.01 0.00 -2.50 0.00 0.00 55.73 53.85 2k1s s ARG 23 Cb -0.14 -3.35 0.13 0.00 0.06 0.00 0.00 34.95 31.64 2k1s s ARG 23 CO 0.03 0.35 0.29 -1.12 -2.50 0.00 0.00 175.30 172.36 2k1s s SER 24 N -0.07 1.55 0.88 -2.12 0.01 -0.13 -4.94 113.70 108.89 2k1s s SER 24 Ca 0.28 -0.65 0.00 0.00 1.31 0.00 0.00 55.95 56.90 2k1s s SER 24 Cb -0.17 0.54 0.00 0.00 0.21 0.00 0.00 66.02 66.60 2k1s s SER 24 CO 0.14 -0.38 0.00 0.61 0.41 0.00 0.00 173.24 174.02 2k1s n GLY 25 N 5.32 1.46 0.03 3.44 0.00 -1.26 -1.03 105.19 113.14 2k1s n GLY 25 Ca -0.02 0.09 0.02 0.00 0.00 0.00 0.00 46.02 46.11 2k1s n GLY 25 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2k1s n ASP 26 N 9.05 1.83 -4.74 1.61 2.03 -1.26 -5.04 116.55 120.04 2k1s n ASP 26 Ca 0.00 -2.11 -0.31 0.00 0.52 0.00 0.00 54.79 52.89 2k1s n ASP 26 Cb 0.00 -0.08 -0.07 0.00 -0.72 0.00 0.00 41.12 40.24 2k1s n ASP 26 CO 0.00 0.00 0.00 0.20 -1.92 0.00 0.00 177.20 175.48 2k1s s ASN 27 N -1.26 5.36 -0.30 1.67 0.01 -0.20 -4.30 114.94 115.91 2k1s s ASN 27 Ca 0.06 -0.03 -0.04 0.00 -0.71 0.00 0.00 52.86 52.14 2k1s s ASN 27 Cb 0.05 -1.41 0.03 0.00 0.41 0.00 0.00 41.25 40.34 2k1s s ASN 27 CO 0.01 0.20 0.03 -0.63 -1.51 0.00 0.00 177.10 175.20 2k1s s ILE 28 N -1.30 3.36 -0.44 0.60 1.01 0.46 -0.95 121.20 123.94 2k1s s ILE 28 Ca 0.26 -1.10 -0.20 0.00 0.00 0.00 0.00 60.65 59.61 2k1s s ILE 28 Cb -0.12 -2.83 0.02 0.00 0.01 0.00 0.00 42.46 39.54 2k1s s ILE 28 CO 0.18 -0.02 0.62 -0.63 0.00 0.00 0.00 174.94 175.10 2k1s s ILE 29 N 1.36 4.85 -0.55 2.92 1.01 0.26 0.14 121.20 131.19 2k1s s ILE 29 Ca -0.02 0.06 -0.19 0.00 0.00 0.00 0.00 60.65 60.50 2k1s s ILE 29 Cb -0.18 -4.19 0.07 0.00 0.01 0.00 0.00 42.46 38.17 2k1s s ILE 29 CO -0.00 -0.59 0.68 -0.76 0.00 0.00 0.00 174.94 174.28 2k1s s LEU 30 N 2.76 5.05 -0.79 2.97 1.43 0.36 -0.39 118.68 130.06 2k1s s LEU 30 Ca 0.21 -1.08 -0.26 0.00 -1.03 0.00 0.00 54.13 51.98 2k1s s LEU 30 Cb -0.14 -2.41 0.03 0.00 0.03 0.00 0.00 46.19 43.70 2k1s s LEU 30 CO 0.18 -1.02 1.35 0.20 0.23 0.00 0.00 176.35 177.30 2k1s s ASN 31 N 3.08 6.17 -0.43 2.29 -0.87 -0.22 -1.77 114.94 123.19 2k1s s ASN 31 Ca 0.15 -0.61 -0.19 0.00 -1.57 0.00 0.00 52.86 50.64 2k1s s ASN 31 Cb -0.21 -2.56 0.02 0.00 -0.02 0.00 0.00 41.25 38.49 2k1s s ASN 31 CO 0.10 -1.81 0.54 -0.04 -2.57 0.00 0.00 177.10 173.32 2k1s s MET 32 N 5.67 3.22 0.22 -0.60 -1.94 -0.14 -2.42 119.30 123.32 2k1s s MET 32 Ca 0.39 -0.53 -0.30 0.00 -1.71 0.00 0.00 55.69 53.53 2k1s s MET 32 Cb -0.07 -3.95 -0.10 0.00 2.01 0.00 0.00 34.83 32.72 2k1s s MET 32 CO 0.10 -0.92 1.47 -2.14 -0.01 0.00 0.00 175.02 173.52 2k1s s PRO 33 N 2.49 4.26 0.19 2.03 0.02 -1.26 -1.77 135.00 140.95 2k1s s PRO 33 Ca 0.18 2.30 -0.09 0.00 0.02 0.00 0.00 61.00 63.41 2k1s s PRO 33 Cb -0.15 -3.13 0.08 0.00 0.02 0.00 0.00 34.50 31.31 2k1s s PRO 33 CO 0.16 -0.47 1.65 -0.97 -0.33 0.00 0.00 177.00 177.05 2k1s h ASN 34 N 5.59 1.07 0.73 2.53 -0.73 -1.93 -2.33 115.58 120.52 2k1s h ASN 34 Ca -0.45 -0.29 0.00 0.00 1.87 0.00 0.00 56.30 57.43 2k1s h ASN 34 Cb 1.21 -0.29 0.00 0.00 0.27 0.00 0.00 38.32 39.52 2k1s h ASN 34 CO 0.82 1.10 0.00 0.59 -0.37 0.00 0.00 177.43 179.57 2k1s n ASN 35 N -4.18 0.62 -0.30 1.15 3.02 -1.26 -0.29 115.26 114.02 2k1s n ASN 35 Ca 0.03 0.65 0.05 0.00 -0.03 0.00 0.00 54.58 55.29 2k1s n ASN 35 Cb 0.34 -0.78 0.01 0.00 -0.61 0.00 0.00 39.78 38.73 2k1s n ASN 35 CO 0.00 0.00 0.00 1.33 -2.62 0.00 0.00 177.26 175.97 2k1s n VAL 36 N -2.18 0.00 -0.11 2.41 0.24 -1.04 -4.65 118.33 113.00 2k1s n VAL 36 Ca 0.02 -0.41 -0.23 0.00 -2.04 0.00 0.00 64.34 61.69 2k1s n VAL 36 Cb 0.23 1.15 -0.08 0.00 -1.47 0.00 0.00 33.84 33.68 2k1s n VAL 36 CO 0.00 0.00 0.00 0.41 -2.14 0.00 0.00 176.83 175.10 2k1s n THR 37 N -0.04 1.22 -3.88 3.34 -1.04 -0.69 -1.80 114.28 111.39 2k1s n THR 37 Ca 0.05 -0.27 -0.21 0.00 -2.04 0.00 0.00 64.05 61.57 2k1s n THR 37 Cb 0.24 -1.82 -0.03 0.00 -1.82 0.00 0.00 70.33 66.90 2k1s n THR 37 CO 0.00 0.00 0.00 -0.36 -0.64 0.00 0.00 175.07 174.07 2k1s s PHE 38 N -2.42 3.03 0.00 -1.42 0.08 0.60 -1.08 117.98 116.77 2k1s s PHE 38 Ca -0.30 -0.21 0.00 0.00 0.12 0.00 0.00 56.93 56.54 2k1s s PHE 38 Cb 0.11 -1.67 0.00 0.00 -0.57 0.00 0.00 43.02 40.89 2k1s s PHE 38 CO 0.38 0.29 0.19 -3.47 -0.10 0.00 0.00 175.22 172.51 2k1s n ASP 39 N -1.34 0.00 -0.04 1.36 2.03 0.58 -4.51 116.55 114.63 2k1s n ASP 39 Ca -0.04 0.19 -0.04 0.00 0.52 0.00 0.00 54.79 55.42 2k1s n ASP 39 Cb 0.59 0.00 -0.01 0.00 -0.72 0.00 0.00 41.12 40.97 2k1s n ASP 39 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 2k1s n SER 40 N -0.30 0.85 -0.44 1.67 2.88 -1.26 -4.87 113.62 112.15 2k1s n SER 40 Ca 0.00 0.18 0.00 0.00 -1.33 0.00 0.00 58.87 57.72 2k1s n SER 40 Cb 0.00 -0.61 0.00 0.00 -0.75 0.00 0.00 64.21 62.85 2k1s n SER 40 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 2k1s n SER 41 N -3.36 0.00 -1.72 -3.46 3.41 -1.26 -4.48 113.62 102.75 2k1s n SER 41 Ca -0.06 -1.03 0.00 0.00 -0.26 0.00 0.00 58.87 57.52 2k1s n SER 41 Cb 0.21 -0.01 0.00 0.00 -0.26 0.00 0.00 64.21 64.16 2k1s n SER 41 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 2k1s n SER 42 N 0.00 0.00 -2.01 4.04 3.41 -1.26 -4.98 113.62 112.83 2k1s n SER 42 Ca 0.00 -0.53 -0.15 0.00 -0.26 0.00 0.00 58.87 57.93 2k1s n SER 42 Cb 0.51 0.00 0.20 0.00 -0.26 0.00 0.00 64.21 64.66 2k1s n SER 42 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2k1s n ALA 43 N -3.00 4.90 -3.36 7.33 0.00 -1.26 -4.74 120.51 120.38 2k1s n ALA 43 Ca 0.00 -2.36 -0.36 0.00 0.00 0.00 0.00 53.44 50.72 2k1s n ALA 43 Cb 0.00 -1.33 -0.13 0.00 0.00 0.00 0.00 19.45 17.98 2k1s n ALA 43 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 2k1s s THR 44 N -2.83 3.63 0.17 0.00 2.01 -1.26 -4.85 115.64 112.51 2k1s s THR 44 Ca 0.50 -0.61 -0.30 0.00 0.31 0.00 0.00 61.69 61.59 2k1s s THR 44 Cb 0.41 -2.77 -0.08 0.00 0.01 0.00 0.00 72.50 70.07 2k1s s THR 44 CO 0.11 0.25 1.33 -0.76 -0.69 0.00 0.00 174.62 174.86 2k1s s LEU 45 N 1.48 4.40 0.42 4.42 1.43 -1.26 -0.30 118.68 129.26 2k1s s LEU 45 Ca 0.04 2.37 0.00 0.00 -1.03 0.00 0.00 54.13 55.51 2k1s s LEU 45 Cb -0.16 -3.60 -0.01 0.00 0.03 0.00 0.00 46.19 42.45 2k1s s LEU 45 CO -0.00 -0.56 0.63 -1.59 0.23 0.00 0.00 176.35 175.06 2k1s s LYS 46 N 0.25 3.21 0.20 1.70 -2.85 -0.24 -4.71 119.74 117.30 2k1s s LYS 46 Ca 0.59 -0.43 -0.16 0.00 -1.00 0.00 0.00 55.97 54.97 2k1s s LYS 46 Cb -0.36 -2.59 0.19 0.00 -2.06 0.00 0.00 37.83 33.00 2k1s s LYS 46 CO 0.36 -0.13 1.62 -1.35 0.10 0.00 0.00 175.35 175.95 2k1s h PRO 47 N 0.51 -0.06 -0.38 1.78 0.11 -1.94 0.44 132.00 132.47 2k1s h PRO 47 Ca -0.47 0.00 0.01 0.00 0.11 0.00 0.00 66.00 65.65 2k1s h PRO 47 Cb 1.24 0.01 -0.02 0.00 0.11 0.00 0.00 31.00 32.34 2k1s h PRO 47 CO 0.58 -0.04 0.24 0.00 -0.21 0.00 0.00 178.00 178.58 2k1s h ALA 48 N 1.41 0.48 -0.18 -0.75 0.00 -1.91 -0.91 119.26 117.39 2k1s h ALA 48 Ca 0.27 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.13 2k1s h ALA 48 Cb 0.48 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 2k1s h ALA 48 CO -0.62 -0.08 -0.01 0.78 0.00 0.00 0.00 179.25 179.33 2k1s h GLY 49 N 0.50 0.35 0.99 0.00 0.00 -0.44 -0.54 103.07 103.93 2k1s h GLY 49 Ca 0.14 -0.26 -0.01 0.00 0.00 0.00 0.00 47.33 47.19 2k1s h GLY 49 CO -0.04 0.24 0.30 0.00 0.00 0.00 0.00 176.54 177.05 2k1s h ALA 50 N 0.77 0.71 -0.27 3.60 0.00 -0.09 0.26 119.26 124.25 2k1s h ALA 50 Ca 0.05 -0.10 -0.13 0.00 0.00 0.00 0.00 54.91 54.73 2k1s h ALA 50 Cb 0.40 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 2k1s h ALA 50 CO 0.01 0.24 -0.37 -0.91 0.00 0.00 0.00 179.25 178.22 2k1s h ASN 51 N 0.75 0.63 -0.55 0.00 4.21 -1.13 0.79 115.58 120.28 2k1s h ASN 51 Ca 0.20 -0.27 -0.11 0.00 1.21 0.00 0.00 56.30 57.33 2k1s h ASN 51 Cb 0.05 -0.18 -0.02 0.00 -1.12 0.00 0.00 38.32 37.06 2k1s h ASN 51 CO -0.03 0.94 -0.09 0.74 -1.29 0.00 0.00 177.43 177.70 2k1s h THR 52 N 0.50 1.27 -0.22 2.81 2.02 -0.65 -0.46 112.91 118.18 2k1s h THR 52 Ca 0.05 -1.25 -0.06 0.00 0.77 0.00 0.00 66.41 65.92 2k1s h THR 52 Cb 0.87 0.95 -0.01 0.00 -1.74 0.00 0.00 68.15 68.22 2k1s h THR 52 CO 0.07 0.44 -0.13 -0.07 0.37 0.00 0.00 175.52 176.21 2k1s h LEU 53 N 0.91 0.35 -0.89 2.58 3.38 -0.23 -0.16 115.31 121.25 2k1s h LEU 53 Ca 0.14 -0.08 -0.04 0.00 0.09 0.00 0.00 57.88 57.99 2k1s h LEU 53 Cb 0.66 -0.09 -0.03 0.00 0.09 0.00 0.00 40.66 41.28 2k1s h LEU 53 CO 0.05 0.51 0.33 0.74 0.09 0.00 0.00 178.44 180.16 2k1s h THR 54 N 0.34 1.25 -0.80 0.22 2.02 -0.35 0.17 112.91 115.76 2k1s h THR 54 Ca 0.07 -0.77 -0.05 0.00 0.77 0.00 0.00 66.41 66.43 2k1s h THR 54 Cb 0.44 0.31 -0.04 0.00 -1.74 0.00 0.00 68.15 67.12 2k1s h THR 54 CO 0.03 0.32 0.32 1.23 0.37 0.00 0.00 175.52 177.79 2k1s h GLY 55 N 1.14 1.29 0.93 2.16 0.00 0.07 0.27 103.07 108.94 2k1s h GLY 55 Ca 0.26 -0.70 -0.01 0.00 0.00 0.00 0.00 47.33 46.88 2k1s h GLY 55 CO -0.03 0.66 -0.14 -2.08 0.00 0.00 0.00 176.54 174.95 2k1s h VAL 56 N 1.17 0.72 0.00 4.60 2.07 -0.55 -2.68 116.25 121.58 2k1s h VAL 56 Ca 0.27 -0.14 -0.02 0.00 0.82 0.00 0.00 66.70 67.63 2k1s h VAL 56 Cb 0.21 0.80 -0.00 0.00 -1.52 0.00 0.00 31.29 30.79 2k1s h VAL 56 CO -0.02 0.03 -0.07 0.00 0.02 0.00 0.00 177.57 177.53 2k1s h ALA 57 N 0.21 1.26 0.40 1.67 0.00 -0.49 0.13 119.26 122.44 2k1s h ALA 57 Ca -0.04 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 54.78 2k1s h ALA 57 Cb 0.36 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.14 2k1s h ALA 57 CO 0.07 0.09 -0.19 1.98 0.00 0.00 0.00 179.25 181.20 2k1s h MET 58 N 0.00 -0.51 -0.33 0.00 -1.53 -0.16 0.15 114.93 112.54 2k1s h MET 58 Ca -0.00 0.04 -0.13 0.00 -3.44 0.00 0.00 59.70 56.17 2k1s h MET 58 Cb 0.24 0.12 -0.01 0.00 -0.55 0.00 0.00 31.60 31.40 2k1s h MET 58 CO 0.01 -0.23 -0.31 0.28 0.14 0.00 0.00 176.91 176.80 2k1s h VAL 59 N -0.75 1.28 0.00 -5.77 2.07 -1.15 -2.51 116.25 109.41 2k1s h VAL 59 Ca -0.05 -1.45 -0.03 0.00 0.82 0.00 0.00 66.70 65.99 2k1s h VAL 59 Cb 0.52 1.36 -0.00 0.00 -1.52 0.00 0.00 31.29 31.64 2k1s h VAL 59 CO 0.09 0.47 -0.15 0.25 0.02 0.00 0.00 177.57 178.25 2k1s h LEU 60 N 0.60 0.00 0.11 2.57 6.46 -0.72 -2.08 115.31 122.25 2k1s h LEU 60 Ca 0.07 0.00 -0.30 0.00 -0.12 0.00 0.00 57.88 57.53 2k1s h LEU 60 Cb 0.83 0.00 0.03 0.00 -0.73 0.00 0.00 40.66 40.78 2k1s h LEU 60 CO 0.07 0.15 -1.24 0.50 -0.62 0.00 0.00 178.44 177.30 2k1s h LYS 61 N 0.00 0.57 0.00 1.25 3.64 -0.33 -3.23 116.57 118.47 2k1s h LYS 61 Ca -0.00 -0.78 -0.03 0.00 -1.27 0.00 0.00 60.65 58.57 2k1s h LYS 61 Cb 0.41 0.26 -0.00 0.00 -0.41 0.00 0.00 32.23 32.49 2k1s h LYS 61 CO 0.02 1.35 -0.15 0.93 -2.27 0.00 0.00 179.45 179.33 2k1s h GLU 62 N 0.25 0.00 -3.30 1.90 5.08 -0.98 -3.33 114.58 114.20 2k1s h GLU 62 Ca -0.18 0.00 -0.63 0.00 -1.00 0.00 0.00 59.36 57.54 2k1s h GLU 62 Cb 1.92 0.00 -0.41 0.00 0.50 0.00 0.00 28.75 30.76 2k1s h GLU 62 CO 0.23 0.15 -0.64 0.71 -1.00 0.00 0.00 179.01 178.46 2k1s s TYR 63 N -4.68 3.04 -1.84 4.33 2.02 -0.86 -4.97 117.35 114.40 2k1s s TYR 63 Ca -0.04 -3.09 0.20 0.00 -0.37 0.00 0.00 57.07 53.77 2k1s s TYR 63 Cb 0.16 -2.68 1.14 0.00 -0.40 0.00 0.00 41.96 40.18 2k1s s TYR 63 CO 0.68 -0.73 1.59 -2.30 -1.57 0.00 0.00 175.55 173.22 2k1s n PRO 64 N 3.08 0.53 -0.54 -1.71 -0.02 -1.25 -2.90 135.00 132.18 2k1s n PRO 64 Ca 0.07 0.03 -0.01 0.00 -2.02 0.00 0.00 63.50 61.57 2k1s n PRO 64 Cb 0.33 -1.50 0.18 0.00 -0.02 0.00 0.00 33.50 32.49 2k1s n PRO 64 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 2k1s n LYS 65 N -1.08 2.70 -4.01 -0.52 4.76 -1.26 -4.86 118.16 113.88 2k1s n LYS 65 Ca 0.13 -1.69 -0.35 0.00 -2.87 0.00 0.00 58.31 53.54 2k1s n LYS 65 Cb 0.09 -1.84 -0.10 0.00 -1.84 0.00 0.00 35.03 31.35 2k1s n LYS 65 CO 0.00 0.00 0.00 0.95 -1.37 0.00 0.00 177.40 176.98 2k1s s THR 66 N -1.91 4.73 -0.12 -0.18 -4.23 -1.14 -0.10 115.64 112.69 2k1s s THR 66 Ca 0.30 -0.05 -0.08 0.00 -1.18 0.00 0.00 61.69 60.68 2k1s s THR 66 Cb 0.24 -3.13 -0.04 0.00 1.34 0.00 0.00 72.50 70.90 2k1s s THR 66 CO 0.08 0.46 0.16 0.00 -0.54 0.00 0.00 174.62 174.77 2k1s s ALA 67 N 0.43 3.85 -0.46 3.99 0.00 0.21 -4.81 121.76 124.97 2k1s s ALA 67 Ca 0.03 -0.61 -0.10 0.00 0.00 0.00 0.00 51.96 51.28 2k1s s ALA 67 Cb -0.13 -2.02 0.10 0.00 0.00 0.00 0.00 23.12 21.08 2k1s s ALA 67 CO 0.01 0.57 0.33 0.08 0.00 0.00 0.00 175.76 176.74 2k1s s VAL 68 N -0.90 4.36 -0.62 0.00 1.01 0.17 -1.45 120.40 122.97 2k1s s VAL 68 Ca 0.15 -1.58 -0.19 0.00 0.00 0.00 0.00 61.98 60.36 2k1s s VAL 68 Cb -0.12 -3.78 0.10 0.00 0.00 0.00 0.00 36.38 32.58 2k1s s VAL 68 CO 0.04 -0.68 0.77 0.20 0.00 0.00 0.00 175.10 175.43 2k1s s ASN 69 N 2.55 6.21 -0.70 3.32 0.01 -0.38 0.43 114.94 126.38 2k1s s ASN 69 Ca 0.04 -1.41 -0.19 0.00 -0.71 0.00 0.00 52.86 50.59 2k1s s ASN 69 Cb -0.25 -2.32 0.11 0.00 0.41 0.00 0.00 41.25 39.19 2k1s s ASN 69 CO 0.01 -1.16 0.86 -0.69 -1.51 0.00 0.00 177.10 174.61 2k1s s VAL 70 N 2.86 4.74 -0.33 1.60 1.01 0.92 -0.79 120.40 130.41 2k1s s VAL 70 Ca 0.14 -1.07 -0.13 0.00 0.00 0.00 0.00 61.98 60.92 2k1s s VAL 70 Cb -0.22 -4.60 -0.02 0.00 0.00 0.00 0.00 36.38 31.54 2k1s s VAL 70 CO 0.06 -1.28 0.24 -0.63 0.00 0.00 0.00 175.10 173.48 2k1s s ILE 71 N 2.84 5.29 -0.25 2.22 1.01 0.01 0.03 121.20 132.34 2k1s s ILE 71 Ca 0.19 -0.17 -0.11 0.00 0.00 0.00 0.00 60.65 60.55 2k1s s ILE 71 Cb -0.17 -3.70 -0.05 0.00 0.01 0.00 0.00 42.46 38.55 2k1s s ILE 71 CO 0.03 0.02 0.21 -0.83 0.00 0.00 0.00 174.94 174.36 2k1s s GLY 72 N 1.73 1.97 0.43 6.18 0.00 0.71 -0.72 107.32 117.62 2k1s s GLY 72 Ca 0.06 -0.91 0.07 0.00 0.00 0.00 0.00 44.72 43.95 2k1s s GLY 72 CO 0.11 0.55 0.30 -0.19 0.00 0.00 0.00 173.10 173.87 2k1s s TYR 73 N 1.36 2.53 -0.11 1.90 2.02 -0.96 -2.08 117.35 122.02 2k1s s TYR 73 Ca 0.09 -0.58 -0.30 0.00 -0.37 0.00 0.00 57.07 55.91 2k1s s TYR 73 Cb -0.15 -2.05 0.12 0.00 -0.40 0.00 0.00 41.96 39.48 2k1s s TYR 73 CO 0.07 -0.04 1.00 -0.08 -1.57 0.00 0.00 175.55 174.93 2k1s s THR 74 N -2.56 0.00 -0.86 -0.71 -1.32 -0.23 -4.17 115.64 105.79 2k1s s THR 74 Ca 0.43 0.00 -0.06 0.00 -1.21 0.00 0.00 61.69 60.86 2k1s s THR 74 Cb -0.00 -1.00 0.22 0.00 -1.51 0.00 0.00 72.50 70.21 2k1s s THR 74 CO 0.25 0.00 0.77 -0.62 -2.21 0.00 0.00 174.62 172.80 2k1s s ASP 75 N -1.76 6.23 -0.27 8.08 2.15 -1.26 -3.10 116.67 126.74 2k1s s ASP 75 Ca 0.03 -3.30 -0.16 0.00 0.43 0.00 0.00 52.55 49.54 2k1s s ASP 75 Cb -0.01 -2.01 0.08 0.00 -0.30 0.00 0.00 42.92 40.68 2k1s s ASP 75 CO -0.03 -0.32 0.67 -0.44 -0.17 0.00 0.00 175.17 174.88 2k1s s SER 76 N 0.78 -0.91 -0.03 -0.34 0.01 -1.26 -5.04 113.70 106.91 2k1s s SER 76 Ca 0.24 1.47 0.01 0.00 1.31 0.00 0.00 55.95 58.98 2k1s s SER 76 Cb -0.11 1.36 0.02 0.00 0.21 0.00 0.00 66.02 67.49 2k1s s SER 76 CO -0.09 -0.24 -0.03 0.28 0.41 0.00 0.00 173.24 173.57 2k1s s THR 77 N 1.52 0.36 0.00 1.44 -1.32 -1.26 -4.47 115.64 111.92 2k1s s THR 77 Ca -0.09 -0.08 0.00 0.00 -1.21 0.00 0.00 61.69 60.31 2k1s s THR 77 Cb -0.05 -0.39 0.00 0.00 -1.51 0.00 0.00 72.50 70.55 2k1s s THR 77 CO -0.18 0.16 0.00 0.61 -2.21 0.00 0.00 174.62 173.00 2k1s n GLY 78 N 3.72 -0.65 3.55 6.08 0.00 -1.26 -5.03 105.19 111.60 2k1s n GLY 78 Ca -0.22 0.25 -0.38 0.00 0.00 0.00 0.00 46.02 45.67 2k1s n GLY 78 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2k1s s GLY 79 N 0.00 0.71 0.17 -0.02 0.00 -1.26 -4.87 107.32 102.05 2k1s s GLY 79 Ca 0.00 -1.47 -0.15 0.00 0.00 0.00 0.00 44.72 43.11 2k1s s GLY 79 CO 0.00 2.98 1.70 0.45 0.00 0.00 0.00 173.10 178.23 2k1s h HIS 80 N 11.30 0.03 -0.87 1.90 -0.00 -1.96 -1.44 115.15 124.10 2k1s h HIS 80 Ca -0.08 0.03 0.00 0.00 -0.00 0.00 0.00 60.37 60.32 2k1s h HIS 80 Cb 1.06 0.05 -0.04 0.00 -0.00 0.00 0.00 27.41 28.48 2k1s h HIS 80 CO 1.16 -0.06 0.55 -0.44 -0.00 0.00 0.00 177.93 179.15 2k1s h ASP 81 N 0.14 1.03 -0.48 2.45 3.32 -1.99 -0.43 116.42 120.46 2k1s h ASP 81 Ca 0.22 -0.04 -0.08 0.00 0.02 0.00 0.00 57.03 57.14 2k1s h ASP 81 Cb 0.30 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.58 2k1s h ASP 81 CO -0.33 0.77 -0.00 -0.07 -1.72 0.00 0.00 179.24 177.88 2k1s h LEU 82 N 1.20 0.84 -0.61 1.55 3.38 -1.70 0.20 115.31 120.17 2k1s h LEU 82 Ca 0.32 -0.31 -0.03 0.00 0.09 0.00 0.00 57.88 57.95 2k1s h LEU 82 Cb -0.09 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.40 2k1s h LEU 82 CO -0.06 0.94 0.27 0.78 0.09 0.00 0.00 178.44 180.46 2k1s h ASN 83 N 0.71 0.81 -0.41 -0.43 -0.26 -0.78 -2.29 115.58 112.94 2k1s h ASN 83 Ca 0.14 -0.15 -0.03 0.00 -0.56 0.00 0.00 56.30 55.69 2k1s h ASN 83 Cb 0.51 -0.21 -0.02 0.00 -1.06 0.00 0.00 38.32 37.55 2k1s h ASN 83 CO 0.03 0.74 0.13 0.24 -1.06 0.00 0.00 177.43 177.51 2k1s h MET 84 N 0.84 0.64 0.34 0.81 2.86 -0.81 -2.67 114.93 116.93 2k1s h MET 84 Ca 0.21 -0.14 -0.00 0.00 -2.06 0.00 0.00 59.70 57.71 2k1s h MET 84 Cb 0.16 -0.09 -0.03 0.00 0.06 0.00 0.00 31.60 31.70 2k1s h MET 84 CO -0.02 0.63 -0.44 0.00 1.06 0.00 0.00 176.91 178.13 2k1s h ARG 85 N 0.53 -0.79 -1.00 1.72 3.08 -0.30 0.17 114.38 117.79 2k1s h ARG 85 Ca 0.13 0.05 0.03 0.00 0.07 0.00 0.00 59.98 60.27 2k1s h ARG 85 Cb 0.25 0.18 -0.06 0.00 0.08 0.00 0.00 29.97 30.43 2k1s h ARG 85 CO -0.01 -0.53 0.65 1.25 -1.07 0.00 0.00 179.97 180.27 2k1s h LEU 86 N -0.82 1.10 -0.52 3.04 5.85 -1.45 0.38 115.31 122.88 2k1s h LEU 86 Ca -0.03 -0.01 -0.11 0.00 0.84 0.00 0.00 57.88 58.57 2k1s h LEU 86 Cb 0.76 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 41.52 2k1s h LEU 86 CO -0.13 0.76 -0.10 0.28 -0.34 0.00 0.00 178.44 178.91 2k1s h SER 87 N 1.28 0.99 -0.24 1.25 0.02 -1.22 -0.52 113.55 115.10 2k1s h SER 87 Ca 0.39 -0.35 -0.16 0.00 -0.84 0.00 0.00 61.79 60.83 2k1s h SER 87 Cb -0.03 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 62.24 2k1s h SER 87 CO -0.12 1.11 -0.43 -0.61 -1.14 0.00 0.00 176.83 175.65 2k1s h GLN 88 N 0.85 0.80 -0.37 3.45 5.75 0.26 -2.34 115.11 123.51 2k1s h GLN 88 Ca 0.13 -0.44 -0.09 0.00 -0.15 0.00 0.00 58.65 58.11 2k1s h GLN 88 Cb 0.67 0.02 -0.02 0.00 1.07 0.00 0.00 27.48 29.22 2k1s h GLN 88 CO 0.05 1.07 -0.14 1.96 -2.65 0.00 0.00 178.83 179.11 2k1s h GLN 89 N 0.65 0.67 -0.73 1.69 4.20 -0.13 0.25 115.11 121.70 2k1s h GLN 89 Ca 0.05 -0.22 -0.01 0.00 0.06 0.00 0.00 58.65 58.53 2k1s h GLN 89 Cb 0.99 -0.06 -0.03 0.00 0.30 0.00 0.00 27.48 28.68 2k1s h GLN 89 CO 0.10 0.78 0.43 0.00 -0.67 0.00 0.00 178.83 179.46 2k1s h ARG 90 N 0.60 1.00 -0.49 1.46 3.08 -0.96 0.04 114.38 119.12 2k1s h ARG 90 Ca 0.10 -0.10 -0.11 0.00 0.07 0.00 0.00 59.98 59.94 2k1s h ARG 90 Cb 0.59 -0.20 -0.02 0.00 0.08 0.00 0.00 29.97 30.42 2k1s h ARG 90 CO 0.04 0.72 -0.12 0.00 -1.07 0.00 0.00 179.97 179.54 2k1s h ALA 91 N 1.22 0.68 -0.68 0.04 0.00 -0.86 -2.73 119.26 116.93 2k1s h ALA 91 Ca 0.26 -0.35 0.03 0.00 0.00 0.00 0.00 54.91 54.85 2k1s h ALA 91 Cb -0.01 -0.17 -0.04 0.00 0.00 0.00 0.00 17.79 17.56 2k1s h ALA 91 CO -0.05 0.59 0.42 0.22 0.00 0.00 0.00 179.25 180.44 2k1s h ASP 92 N 0.80 0.70 -0.28 0.00 3.58 -0.16 0.31 116.42 121.38 2k1s h ASP 92 Ca 0.12 -0.00 0.02 0.00 0.42 0.00 0.00 57.03 57.59 2k1s h ASP 92 Cb 0.68 -0.15 -0.02 0.00 1.72 0.00 0.00 39.33 41.55 2k1s h ASP 92 CO 0.05 0.49 0.14 0.28 -2.88 0.00 0.00 179.24 177.32 2k1s h SER 93 N 0.84 0.22 -0.40 2.28 0.02 -0.86 0.26 113.55 115.90 2k1s h SER 93 Ca 0.27 0.01 -0.03 0.00 -0.84 0.00 0.00 61.79 61.20 2k1s h SER 93 Cb 0.01 -0.03 -0.02 0.00 0.14 0.00 0.00 62.40 62.50 2k1s h SER 93 CO -0.10 0.16 0.13 0.58 -1.14 0.00 0.00 176.83 176.46 2k1s h VAL 94 N 0.30 1.21 -0.25 2.27 2.07 -1.17 -2.27 116.25 118.41 2k1s h VAL 94 Ca 0.11 -0.69 -0.00 0.00 0.82 0.00 0.00 66.70 66.94 2k1s h VAL 94 Cb 0.03 0.91 -0.01 0.00 -1.52 0.00 0.00 31.29 30.69 2k1s h VAL 94 CO -0.07 0.25 0.15 0.00 0.02 0.00 0.00 177.57 177.91 2k1s h ALA 95 N 0.98 0.32 -0.42 1.67 0.00 -0.55 -1.93 119.26 119.32 2k1s h ALA 95 Ca 0.13 -0.05 0.02 0.00 0.00 0.00 0.00 54.91 55.01 2k1s h ALA 95 Cb 0.25 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.91 2k1s h ALA 95 CO -0.01 -0.17 0.25 1.03 0.00 0.00 0.00 179.25 180.35 2k1s h SER 96 N 0.31 0.40 -0.92 0.00 0.87 -0.43 -0.79 113.55 112.98 2k1s h SER 96 Ca 0.09 0.00 0.04 0.00 -1.23 0.00 0.00 61.79 60.69 2k1s h SER 96 Cb 0.03 -0.08 -0.06 0.00 -0.44 0.00 0.00 62.40 61.85 2k1s h SER 96 CO -0.02 0.29 0.60 0.00 -0.53 0.00 0.00 176.83 177.17 2k1s h ALA 97 N 1.19 1.23 -0.37 6.23 0.00 -1.20 0.13 119.26 126.47 2k1s h ALA 97 Ca 0.17 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 55.02 2k1s h ALA 97 Cb 0.01 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.47 2k1s h ALA 97 CO -0.08 0.44 0.14 -0.07 0.00 0.00 0.00 179.25 179.69 2k1s h LEU 98 N 1.14 0.52 -1.20 0.00 3.38 -0.69 -1.58 115.31 116.88 2k1s h LEU 98 Ca 0.37 -0.18 -0.04 0.00 0.09 0.00 0.00 57.88 58.13 2k1s h LEU 98 Cb 0.04 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.63 2k1s h LEU 98 CO -0.13 0.56 0.11 0.40 0.09 0.00 0.00 178.44 179.47 2k1s h ILE 99 N 0.45 1.20 -0.16 1.22 2.04 -0.44 -0.87 117.51 120.95 2k1s h ILE 99 Ca 0.12 -0.70 -0.04 0.00 1.00 0.00 0.00 64.86 65.25 2k1s h ILE 99 Cb 0.21 0.73 -0.01 0.00 -0.74 0.00 0.00 36.82 37.01 2k1s h ILE 99 CO -0.01 0.26 -0.06 0.74 0.00 0.00 0.00 178.15 179.08 2k1s h THR 100 N 0.65 1.14 0.00 -0.27 2.02 -0.32 -2.29 112.91 113.85 2k1s h THR 100 Ca 0.15 -0.60 -0.08 0.00 0.77 0.00 0.00 66.41 66.65 2k1s h THR 100 Cb 0.24 1.09 -0.01 0.00 -1.74 0.00 0.00 68.15 67.73 2k1s h THR 100 CO -0.00 0.19 -0.39 1.56 0.37 0.00 0.00 175.52 177.24 2k1s h GLN 101 N 0.24 0.00 0.00 6.66 1.08 -0.23 -3.47 115.11 119.39 2k1s h GLN 101 Ca 0.05 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.25 2k1s h GLN 101 Cb 0.26 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.69 2k1s h GLN 101 CO 0.01 0.39 0.00 0.41 -0.95 0.00 0.00 178.83 178.70 2k1s n GLY 102 N 1.09 1.90 3.67 3.46 0.00 -0.69 -5.10 105.19 109.51 2k1s n GLY 102 Ca 0.02 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.68 2k1s n GLY 102 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2k1s s VAL 103 N -1.90 5.31 0.29 1.61 1.01 -0.46 -4.99 120.40 121.28 2k1s s VAL 103 Ca 0.00 0.16 -0.29 0.00 0.00 0.00 0.00 61.98 61.85 2k1s s VAL 103 Cb 0.00 -3.46 -0.10 0.00 0.00 0.00 0.00 36.38 32.82 2k1s s VAL 103 CO 0.00 0.38 1.43 -0.62 0.00 0.00 0.00 175.10 176.29 2k1s s ASP 104 N 0.84 6.61 0.55 3.32 -1.08 -1.26 -3.90 116.67 121.75 2k1s s ASP 104 Ca 0.07 2.75 0.33 0.00 -0.52 0.00 0.00 52.55 55.19 2k1s s ASP 104 Cb -0.13 -2.64 1.39 0.00 -1.46 0.00 0.00 42.92 40.08 2k1s s ASP 104 CO 0.02 -0.71 1.99 0.00 0.52 0.00 0.00 175.17 177.00 2k1s h ALA 105 N 4.40 1.01 0.00 3.66 0.00 -1.97 -2.26 119.26 124.10 2k1s h ALA 105 Ca -0.47 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 54.39 2k1s h ALA 105 Cb 1.22 -0.00 -0.01 0.00 0.00 0.00 0.00 17.79 19.00 2k1s h ALA 105 CO 0.74 0.02 -0.17 0.66 0.00 0.00 0.00 179.25 180.50 2k1s h SER 106 N 0.00 0.00 1.85 0.00 4.64 -2.02 -1.68 113.55 116.34 2k1s h SER 106 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2k1s h SER 106 Cb 0.50 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.59 2k1s h SER 106 CO 0.00 0.17 -0.07 0.03 -0.87 0.00 0.00 176.83 176.10 2k1s h ARG 107 N 0.00 0.00 -4.90 4.77 3.08 -1.77 -3.44 114.38 112.12 2k1s h ARG 107 Ca -0.00 0.00 -0.65 0.00 0.07 0.00 0.00 59.98 59.40 2k1s h ARG 107 Cb 0.58 0.00 -0.17 0.00 0.08 0.00 0.00 29.97 30.46 2k1s h ARG 107 CO 0.02 0.00 -0.44 0.42 -1.07 0.00 0.00 179.97 178.91 2k1s s ILE 108 N -3.20 5.27 -0.32 2.04 1.01 -0.63 0.44 121.20 125.80 2k1s s ILE 108 Ca 0.07 0.12 -0.04 0.00 0.00 0.00 0.00 60.65 60.80 2k1s s ILE 108 Cb 0.06 -3.64 0.04 0.00 0.01 0.00 0.00 42.46 38.94 2k1s s ILE 108 CO 0.67 0.13 0.05 -0.13 0.00 0.00 0.00 174.94 175.65 2k1s s ARG 109 N 1.83 2.55 -0.44 2.79 1.81 0.17 -4.95 118.95 122.71 2k1s s ARG 109 Ca 0.09 -1.20 -0.19 0.00 -1.72 0.00 0.00 55.73 52.70 2k1s s ARG 109 Cb -0.16 -3.31 0.03 0.00 -0.45 0.00 0.00 34.95 31.05 2k1s s ARG 109 CO 0.11 -0.63 0.57 0.95 -0.68 0.00 0.00 175.30 175.62 2k1s s THR 110 N 1.33 4.93 -0.29 0.02 -4.23 -1.26 -0.05 115.64 116.08 2k1s s THR 110 Ca -0.03 -0.13 -0.05 0.00 -1.18 0.00 0.00 61.69 60.30 2k1s s THR 110 Cb -0.19 -4.16 0.02 0.00 1.34 0.00 0.00 72.50 69.51 2k1s s THR 110 CO 0.01 -0.56 0.05 -1.10 -0.54 0.00 0.00 174.62 172.47 2k1s s GLN 111 N 2.55 2.86 -0.58 3.99 -1.52 0.10 -4.98 119.66 122.09 2k1s s GLN 111 Ca 0.18 -1.00 -0.15 0.00 -1.95 0.00 0.00 55.36 52.45 2k1s s GLN 111 Cb -0.16 -3.29 0.14 0.00 -0.22 0.00 0.00 33.01 29.49 2k1s s GLN 111 CO 0.16 -0.50 0.52 0.20 -0.25 0.00 0.00 175.29 175.43 2k1s s GLY 112 N 1.41 2.18 -0.19 3.09 0.00 -1.26 -0.21 107.32 112.35 2k1s s GLY 112 Ca 0.00 -2.68 -0.02 0.00 0.00 0.00 0.00 44.72 42.03 2k1s s GLY 112 CO 0.01 1.20 0.08 1.04 0.00 0.00 0.00 173.10 175.43 2k1s n LEU 113 N 4.98 2.71 0.00 0.66 4.77 -0.96 -4.82 117.00 124.33 2k1s n LEU 113 Ca -0.08 0.04 0.00 0.00 -0.03 0.00 0.00 56.01 55.94 2k1s n LEU 113 Cb 0.41 -0.96 0.00 0.00 -2.33 0.00 0.00 43.42 40.54 2k1s n LEU 113 CO 0.49 0.88 0.00 0.61 -1.33 0.00 0.00 177.39 178.04 2k1s n GLY 114 N 2.11 2.17 0.63 -0.72 0.00 -0.88 -3.47 105.19 105.03 2k1s n GLY 114 Ca -0.38 -0.48 0.02 0.00 0.00 0.00 0.00 46.02 45.17 2k1s n GLY 114 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2k1s n PRO 115 N 11.97 1.63 -3.60 1.61 -0.04 -1.18 -1.06 135.00 144.32 2k1s n PRO 115 Ca 0.00 -0.56 -0.37 0.00 -0.04 0.00 0.00 63.50 62.53 2k1s n PRO 115 Cb 0.00 -1.51 -0.06 0.00 -0.04 0.00 0.00 33.50 31.89 2k1s n PRO 115 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2k1s s ALA 116 N -1.45 3.70 -0.26 0.55 0.00 -1.23 -4.72 121.76 118.36 2k1s s ALA 116 Ca 0.10 -0.40 -0.02 0.00 0.00 0.00 0.00 51.96 51.64 2k1s s ALA 116 Cb 0.07 -2.29 0.00 0.00 0.00 0.00 0.00 23.12 20.90 2k1s s ALA 116 CO 0.04 0.37 0.07 -1.71 0.00 0.00 0.00 175.76 174.53 2k1s n ASN 117 N 2.52 -6.78 -4.74 0.00 5.15 -1.26 -4.92 115.26 105.22 2k1s n ASN 117 Ca -0.15 1.04 -0.40 0.00 -0.60 0.00 0.00 54.58 54.48 2k1s n ASN 117 Cb 0.53 -4.45 -0.05 0.00 -0.53 0.00 0.00 39.78 35.28 2k1s n ASN 117 CO 0.00 0.00 0.00 -2.16 1.40 0.00 0.00 177.26 176.50 2k1s s PRO 118 N -1.44 4.45 0.14 1.20 0.05 -1.26 -4.96 135.00 133.18 2k1s s PRO 118 Ca 0.03 0.98 0.18 0.00 0.05 0.00 0.00 61.00 62.23 2k1s s PRO 118 Cb -0.01 -3.38 -0.06 0.00 0.05 0.00 0.00 34.50 31.11 2k1s s PRO 118 CO 0.62 0.26 1.01 0.97 0.05 0.00 0.00 177.00 179.90 2k1s h ILE 119 N 4.25 0.47 -2.42 0.56 2.10 -1.93 -3.48 117.51 117.06 2k1s h ILE 119 Ca -0.44 -1.83 -0.54 0.00 1.08 0.00 0.00 64.86 63.14 2k1s h ILE 119 Cb 1.20 2.01 -0.13 0.00 -1.09 0.00 0.00 36.82 38.81 2k1s h ILE 119 CO 0.71 0.27 -0.56 0.00 -1.08 0.00 0.00 178.15 177.49 2k1s s ALA 120 N -3.02 2.81 0.51 0.18 0.00 -1.26 -5.07 121.76 115.90 2k1s s ALA 120 Ca -0.01 -1.59 -0.23 0.00 0.00 0.00 0.00 51.96 50.13 2k1s s ALA 120 Cb 0.08 0.59 -0.07 0.00 0.00 0.00 0.00 23.12 23.73 2k1s s ALA 120 CO 0.79 -0.28 1.31 0.43 0.00 0.00 0.00 175.76 178.01 2k1s n SER 121 N -0.99 2.54 0.00 0.00 7.64 -1.26 -4.78 113.62 116.78 2k1s n SER 121 Ca -0.06 1.01 0.11 0.00 1.01 0.00 0.00 58.87 60.94 2k1s n SER 121 Cb 0.66 -1.54 -0.13 0.00 -1.01 0.00 0.00 64.21 62.19 2k1s n SER 121 CO 0.00 0.00 0.00 0.59 -3.01 0.00 0.00 175.04 172.62 2k1s n ASN 122 N -0.56 0.34 0.10 6.43 5.03 -1.26 -2.69 115.26 122.65 2k1s n ASN 122 Ca 0.09 -0.21 -0.04 0.00 0.87 0.00 0.00 54.58 55.29 2k1s n ASN 122 Cb 0.43 1.55 0.12 0.00 -1.02 0.00 0.00 39.78 40.86 2k1s n ASN 122 CO 0.00 0.00 0.00 -1.28 -1.83 0.00 0.00 177.26 174.15 2k1s h SER 123 N 0.00 0.16 -2.98 6.41 0.87 -2.00 -3.44 113.55 112.58 2k1s h SER 123 Ca 0.00 -0.10 -0.65 0.00 -1.23 0.00 0.00 61.79 59.81 2k1s h SER 123 Cb 0.86 -0.05 -0.08 0.00 -0.44 0.00 0.00 62.40 62.69 2k1s h SER 123 CO 0.00 0.76 -0.54 0.42 -0.53 0.00 0.00 176.83 176.94 2k1s s THR 124 N -3.63 5.00 0.13 2.23 -4.23 -1.26 -5.00 115.64 108.88 2k1s s THR 124 Ca -0.03 -0.27 0.15 0.00 -1.18 0.00 0.00 61.69 60.35 2k1s s THR 124 Cb 0.12 -3.29 0.04 0.00 1.34 0.00 0.00 72.50 70.71 2k1s s THR 124 CO 0.79 0.37 1.60 0.00 -0.54 0.00 0.00 174.62 176.84 2k1s h ALA 125 N 4.11 0.85 -0.38 3.99 0.00 -1.88 -2.45 119.26 123.50 2k1s h ALA 125 Ca -0.50 -0.49 -0.03 0.00 0.00 0.00 0.00 54.91 53.89 2k1s h ALA 125 Cb 1.19 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.88 2k1s h ALA 125 CO 0.64 0.67 0.11 0.93 0.00 0.00 0.00 179.25 181.60 2k1s h GLU 126 N 0.00 0.61 -0.67 0.00 3.07 -1.94 0.11 114.58 115.75 2k1s h GLU 126 Ca -0.01 -0.14 -0.07 0.00 -0.50 0.00 0.00 59.36 58.64 2k1s h GLU 126 Cb 1.14 -0.08 -0.03 0.00 -0.84 0.00 0.00 28.75 28.94 2k1s h GLU 126 CO 0.07 0.63 0.14 0.78 -1.40 0.00 0.00 179.01 179.23 2k1s h GLY 127 N 0.47 1.18 0.95 -3.84 0.00 -1.72 -2.19 103.07 97.92 2k1s h GLY 127 Ca 0.12 -0.76 0.04 0.00 0.00 0.00 0.00 47.33 46.74 2k1s h GLY 127 CO -0.00 0.70 0.60 0.50 0.00 0.00 0.00 176.54 178.34 2k1s h LYS 128 N 1.02 1.10 -0.28 4.80 1.57 -1.07 -0.30 116.57 123.42 2k1s h LYS 128 Ca 0.21 -0.07 -0.05 0.00 -1.87 0.00 0.00 60.65 58.87 2k1s h LYS 128 Cb 0.40 -0.25 -0.02 0.00 0.08 0.00 0.00 32.23 32.44 2k1s h LYS 128 CO 0.01 0.73 -0.04 0.00 -0.57 0.00 0.00 179.45 179.57 2k1s h ALA 129 N 1.47 1.41 0.00 3.86 0.00 -0.40 -1.54 119.26 124.06 2k1s h ALA 129 Ca 0.37 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 55.08 2k1s h ALA 129 Cb 0.04 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.70 2k1s h ALA 129 CO -0.12 0.41 0.00 0.94 0.00 0.00 0.00 179.25 180.49 2k1s n GLN 130 N -4.28 0.24 -0.03 0.00 7.27 -0.26 -2.49 117.38 117.83 2k1s n GLN 130 Ca 0.01 0.28 0.13 0.00 0.07 0.00 0.00 57.00 57.48 2k1s n GLN 130 Cb 0.25 -1.82 0.52 0.00 2.41 0.00 0.00 30.24 31.60 2k1s n GLN 130 CO 0.00 0.00 0.00 0.09 0.07 0.00 0.00 177.06 177.22 2k1s n ASN 131 N -2.25 1.30 -2.04 1.69 3.02 -0.39 -3.91 115.26 112.68 2k1s n ASN 131 Ca 0.05 -1.52 -0.14 0.00 -0.03 0.00 0.00 54.58 52.94 2k1s n ASN 131 Cb 0.37 -0.04 0.23 0.00 -0.61 0.00 0.00 39.78 39.73 2k1s n ASN 131 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 2k1s n ARG 132 N 0.04 2.88 -4.03 3.52 1.74 -1.04 -2.37 116.66 117.39 2k1s n ARG 132 Ca 0.18 -2.83 -0.27 0.00 -0.77 0.00 0.00 57.85 54.16 2k1s n ARG 132 Cb 0.30 -2.13 -0.02 0.00 -1.02 0.00 0.00 32.46 29.59 2k1s n ARG 132 CO 0.00 0.00 0.00 1.03 -1.52 0.00 0.00 177.63 177.14 2k1s s ARG 133 N -2.93 2.25 -0.09 5.56 0.52 -1.25 -4.51 118.95 118.49 2k1s s ARG 133 Ca 0.52 -2.07 0.00 0.00 -0.52 0.00 0.00 55.73 53.66 2k1s s ARG 133 Cb 0.43 -2.00 -0.03 0.00 0.52 0.00 0.00 34.95 33.87 2k1s s ARG 133 CO 0.12 -0.56 -0.08 0.08 0.02 0.00 0.00 175.30 174.87 2k1s s VAL 134 N -2.78 3.54 -0.24 3.52 1.01 -0.73 -2.25 120.40 122.46 2k1s s VAL 134 Ca 0.29 -0.52 -0.00 0.00 0.00 0.00 0.00 61.98 61.75 2k1s s VAL 134 Cb -0.01 -2.46 0.03 0.00 0.00 0.00 0.00 36.38 33.94 2k1s s VAL 134 CO 0.18 0.57 -0.09 -0.70 0.00 0.00 0.00 175.10 175.06 2k1s s GLU 135 N -0.46 2.69 -0.43 2.72 -6.30 0.10 -0.96 118.70 116.07 2k1s s GLU 135 Ca 0.06 -1.06 -0.10 0.00 -2.50 0.00 0.00 54.97 51.37 2k1s s GLU 135 Cb -0.12 -2.90 0.08 0.00 0.00 0.00 0.00 34.13 31.18 2k1s s GLU 135 CO 0.02 -0.42 0.28 0.42 0.02 0.00 0.00 175.26 175.58 2k1s s ILE 136 N 1.26 4.39 -0.48 -3.70 1.01 -0.73 -0.81 121.20 122.14 2k1s s ILE 136 Ca -0.02 -1.33 -0.22 0.00 0.00 0.00 0.00 60.65 59.08 2k1s s ILE 136 Cb -0.17 -3.67 0.03 0.00 0.01 0.00 0.00 42.46 38.66 2k1s s ILE 136 CO -0.06 -0.51 0.76 -0.89 0.00 0.00 0.00 174.94 174.24 2k1s s THR 137 N 1.46 4.67 -0.41 2.92 2.01 0.03 -0.49 115.64 125.84 2k1s s THR 137 Ca 0.03 0.17 -0.25 0.00 0.31 0.00 0.00 61.69 61.95 2k1s s THR 137 Cb -0.23 -4.34 0.02 0.00 0.01 0.00 0.00 72.50 67.96 2k1s s THR 137 CO 0.03 -0.79 0.92 -0.76 -0.69 0.00 0.00 174.62 173.32 2k1s s LEU 138 N 3.22 4.00 0.18 4.42 1.43 0.12 -1.25 118.68 130.80 2k1s s LEU 138 Ca 0.26 0.38 0.09 0.00 -1.03 0.00 0.00 54.13 53.83 2k1s s LEU 138 Cb -0.14 -3.22 -0.04 0.00 0.03 0.00 0.00 46.19 42.82 2k1s s LEU 138 CO 0.19 -0.93 -0.12 -0.44 0.23 0.00 0.00 176.35 175.29 2k1s s SER 139 N 2.04 4.13 0.14 2.29 0.01 -0.53 -0.40 113.70 121.39 2k1s s SER 139 Ca 0.37 -0.61 -0.31 0.00 1.31 0.00 0.00 55.95 56.71 2k1s s SER 139 Cb -0.11 -0.65 -0.09 0.00 0.21 0.00 0.00 66.02 65.38 2k1s s SER 139 CO 0.22 0.11 1.45 -2.16 0.41 0.00 0.00 173.24 173.27 2k1s s PRO 140 N -2.77 4.28 -0.13 12.44 0.04 -1.26 0.66 135.00 148.26 2k1s s PRO 140 Ca 0.24 2.19 -0.29 0.00 0.04 0.00 0.00 61.00 63.18 2k1s s PRO 140 Cb -0.09 -3.20 -0.05 0.00 0.04 0.00 0.00 34.50 31.20 2k1s s PRO 140 CO 0.14 -0.49 1.87 -0.51 0.04 0.00 0.00 177.00 178.05 2k1s s LEU 141 N 0.99 3.99 0.30 -3.56 1.43 0.85 -4.76 118.68 117.92 2k1s s LEU 141 Ca 0.66 2.06 -0.29 0.00 -1.03 0.00 0.00 54.13 55.53 2k1s s LEU 141 Cb -0.40 -3.53 -0.10 0.00 0.03 0.00 0.00 46.19 42.19 2k1s s LEU 141 CO 0.32 -1.34 1.43 -0.76 0.23 0.00 0.00 176.35 176.23 2k1s s LEU 142 N 5.63 4.38 0.32 1.79 1.43 -1.26 -4.94 118.68 126.03 2k1s s LEU 142 Ca 0.84 2.77 -0.29 0.00 -1.03 0.00 0.00 54.13 56.42 2k1s s LEU 142 Cb -0.33 -3.64 -0.10 0.00 0.03 0.00 0.00 46.19 42.15 2k1s s LEU 142 CO 0.34 -0.71 1.39 -1.83 0.23 0.00 0.00 176.35 175.77 2k1s s GLU 143 N -1.05 4.27 0.00 1.70 -1.05 -1.26 -4.88 118.70 116.42 2k1s s GLU 143 Ca 0.56 2.34 0.00 0.00 -0.15 0.00 0.00 54.97 57.72 2k1s s GLU 143 Cb -0.43 -3.05 0.00 0.00 -0.44 0.00 0.00 34.13 30.21 2k1s s GLU 143 CO 0.50 -0.34 0.00 1.58 0.95 0.00 0.00 175.26 177.95 2k1s n HIS 144 N 1.09 -0.24 -4.22 4.83 -0.00 -1.26 -5.05 115.22 110.37 2k1s n HIS 144 Ca 0.02 0.00 -0.35 0.00 0.46 0.00 0.00 57.72 57.85 2k1s n HIS 144 Cb 0.41 0.49 -0.06 0.00 -0.12 0.00 0.00 29.99 30.71 2k1s n HIS 144 CO 0.00 0.00 0.00 -2.39 0.46 0.00 0.00 176.34 174.41 2k1s n HIS 145 N -2.48 -1.25 0.00 1.57 1.44 -1.26 -3.54 115.22 109.69 2k1s n HIS 145 Ca 0.00 0.43 0.00 0.00 -2.01 0.00 0.00 57.72 56.14 2k1s n HIS 145 Cb 0.00 -2.71 0.00 0.00 0.12 0.00 0.00 29.99 27.40 2k1s n HIS 145 CO 0.00 0.00 0.00 0.72 -2.81 0.00 0.00 176.34 174.25 2k1s n HIS 146 N -4.65 0.00 0.00 -1.40 8.25 -1.26 -3.99 115.22 112.18 2k1s n HIS 146 Ca -0.26 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.20 2k1s n HIS 146 Cb 0.64 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.75 2k1s n HIS 146 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 2k1s n HIS 147 N 0.00 0.00 0.45 4.41 -0.00 -1.23 -5.03 115.22 113.82 2k1s n HIS 147 Ca 0.00 0.00 0.12 0.00 -0.00 0.00 0.00 57.72 57.84 2k1s n HIS 147 Cb 0.00 0.00 0.15 0.00 -0.00 0.00 0.00 29.99 30.14 2k1s n HIS 147 CO 0.00 0.00 0.00 1.25 -0.00 0.00 0.00 176.34 177.59 2k1s h HIS 148 N 0.00 0.00 0.00 -1.40 6.17 -1.84 -3.55 115.15 114.54 2k1s h HIS 148 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.08 2k1s h HIS 148 Cb 0.00 0.00 0.00 0.00 2.52 0.00 0.00 27.41 29.93 2k1s h HIS 148 CO 0.00 0.00 0.00 1.58 0.71 0.00 0.00 177.93 180.22