#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1qsm s ILE 9 N 0.00 2.43 0.01 1.53 1.01 -1.26 -0.77 121.20 124.15 1qsm s ILE 9 Ca 0.00 -1.66 -0.04 0.00 0.00 0.00 0.00 60.65 58.95 1qsm s ILE 9 Cb 0.00 -2.08 -0.01 0.00 0.01 0.00 0.00 42.46 40.38 1qsm s ILE 9 CO 0.00 0.11 0.07 0.42 0.00 0.00 0.00 174.94 175.54 1qsm s THR 10 N -1.07 0.10 -0.00 2.92 -4.23 -0.52 -4.93 115.64 107.90 1qsm s THR 10 Ca 0.15 -0.83 0.08 0.00 -1.18 0.00 0.00 61.69 59.92 1qsm s THR 10 Cb -0.10 -0.43 -0.02 0.00 1.34 0.00 0.00 72.50 73.29 1qsm s THR 10 CO 0.07 -0.46 -0.26 -0.69 -0.54 0.00 0.00 174.62 172.74 1qsm s VAL 11 N -1.56 2.07 0.10 2.29 1.01 -1.26 -0.63 120.40 122.41 1qsm s VAL 11 Ca -0.14 -1.18 -0.21 0.00 0.00 0.00 0.00 61.98 60.45 1qsm s VAL 11 Cb -0.08 -1.73 0.05 0.00 0.00 0.00 0.00 36.38 34.63 1qsm s VAL 11 CO -0.00 0.52 0.52 0.00 0.00 0.00 0.00 175.10 176.14 1qsm s ARG 12 N -0.77 1.12 0.66 2.72 1.70 -0.87 -4.95 118.95 118.56 1qsm s ARG 12 Ca 0.10 -0.41 -0.18 0.00 -0.47 0.00 0.00 55.73 54.77 1qsm s ARG 12 Cb -0.10 0.51 -0.01 0.00 -0.57 0.00 0.00 34.95 34.79 1qsm s ARG 12 CO -0.00 -0.44 1.28 1.19 -1.08 0.00 0.00 175.30 176.24 1qsm n PHE 13 N 0.01 1.84 -1.72 5.89 3.01 -1.26 -0.43 117.46 124.79 1qsm n PHE 13 Ca -0.17 0.42 -0.33 0.00 1.01 0.00 0.00 57.45 58.37 1qsm n PHE 13 Cb 0.63 -2.25 0.05 0.00 -0.01 0.00 0.00 39.48 37.90 1qsm n PHE 13 CO 0.00 0.00 0.00 0.14 1.01 0.00 0.00 176.76 177.91 1qsm s VAL 14 N -1.44 3.13 0.42 -4.37 -7.23 -0.66 -4.73 120.40 105.52 1qsm s VAL 14 Ca 0.82 0.53 0.03 0.00 -1.81 0.00 0.00 61.98 61.55 1qsm s VAL 14 Cb -0.38 -3.05 -0.03 0.00 0.56 0.00 0.00 36.38 33.48 1qsm s VAL 14 CO 0.41 -0.32 0.09 0.42 -0.31 0.00 0.00 175.10 175.39 1qsm s THR 15 N -2.29 0.85 0.45 5.32 -4.23 -1.26 -4.96 115.64 109.52 1qsm s THR 15 Ca 0.68 -2.00 0.15 0.00 -1.18 0.00 0.00 61.69 59.34 1qsm s THR 15 Cb -0.22 -2.40 0.33 0.00 1.34 0.00 0.00 72.50 71.55 1qsm s THR 15 CO 0.42 0.00 2.00 -0.33 -0.54 0.00 0.00 174.62 176.17 1qsm h GLU 16 N 1.75 0.33 0.00 3.99 4.39 -2.00 -1.86 114.58 121.18 1qsm h GLU 16 Ca -0.38 -0.02 -0.07 0.00 0.34 0.00 0.00 59.36 59.22 1qsm h GLU 16 Cb 1.28 -0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 29.84 1qsm h GLU 16 CO 0.63 0.22 -0.35 -0.91 -1.16 0.00 0.00 179.01 177.44 1qsm h ASN 17 N 0.34 0.00 0.62 1.42 2.35 -2.02 -3.14 115.58 115.15 1qsm h ASN 17 Ca 0.24 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.99 1qsm h ASN 17 Cb 0.50 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.87 1qsm h ASN 17 CO -0.06 0.35 -0.01 0.47 -1.65 0.00 0.00 177.43 176.54 1qsm n ASP 18 N -3.48 0.03 -0.29 5.81 8.00 -0.70 -4.16 116.55 121.75 1qsm n ASP 18 Ca 0.00 -0.08 0.08 0.00 0.71 0.00 0.00 54.79 55.51 1qsm n ASP 18 Cb 0.51 -0.30 0.24 0.00 -0.02 0.00 0.00 41.12 41.55 1qsm n ASP 18 CO 0.00 0.00 0.00 0.50 -0.39 0.00 0.00 177.20 177.31 1qsm h LYS 19 N 0.03 0.53 0.33 -1.24 3.64 -1.61 -1.45 116.57 116.79 1qsm h LYS 19 Ca 0.00 -0.03 -0.02 0.00 -1.27 0.00 0.00 60.65 59.33 1qsm h LYS 19 Cb 0.32 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 32.03 1qsm h LYS 19 CO 0.00 0.35 -0.16 0.93 -2.27 0.00 0.00 179.45 178.30 1qsm h GLU 20 N 0.54 -0.42 -0.21 1.90 4.39 -1.85 -1.37 114.58 117.56 1qsm h GLU 20 Ca 0.48 0.03 -0.07 0.00 0.34 0.00 0.00 59.36 60.14 1qsm h GLU 20 Cb 0.75 0.10 -0.01 0.00 -0.10 0.00 0.00 28.75 29.49 1qsm h GLU 20 CO -0.41 -0.26 -0.20 0.78 -1.16 0.00 0.00 179.01 177.76 1qsm h GLY 21 N -0.47 0.40 0.92 -3.84 0.00 -1.78 -2.49 103.07 95.80 1qsm h GLY 21 Ca -0.04 -0.29 -0.05 0.00 0.00 0.00 0.00 47.33 46.94 1qsm h GLY 21 CO 0.07 0.27 0.01 -0.25 0.00 0.00 0.00 176.54 176.64 1qsm h TRP 22 N 0.34 0.67 0.00 5.60 7.01 -1.13 -2.38 115.95 126.06 1qsm h TRP 22 Ca 0.06 -0.11 -0.05 0.00 2.11 0.00 0.00 58.89 60.90 1qsm h TRP 22 Cb 0.54 -0.18 -0.01 0.00 -2.10 0.00 0.00 29.16 27.42 1qsm h TRP 22 CO 0.01 0.71 -0.24 1.96 -2.79 0.00 0.00 178.44 178.09 1qsm h GLN 23 N 0.44 0.00 -0.42 2.65 4.20 -1.08 0.21 115.11 121.10 1qsm h GLN 23 Ca 0.10 0.00 -0.09 0.00 0.06 0.00 0.00 58.65 58.72 1qsm h GLN 23 Cb 0.44 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.20 1qsm h GLN 23 CO 0.02 0.24 -0.09 -0.09 -0.67 0.00 0.00 178.83 178.23 1qsm h ARG 24 N 0.00 0.81 -0.03 1.46 2.43 -1.18 -0.55 114.38 117.32 1qsm h ARG 24 Ca -0.00 -0.31 -0.18 0.00 -0.81 0.00 0.00 59.98 58.68 1qsm h ARG 24 Cb 0.46 -0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 29.95 1qsm h ARG 24 CO 0.03 0.93 -0.78 -0.07 -1.51 0.00 0.00 179.97 178.57 1qsm h LEU 25 N 0.64 0.34 -0.88 3.80 3.38 -0.91 -2.45 115.31 119.23 1qsm h LEU 25 Ca 0.11 -0.24 -0.06 0.00 0.09 0.00 0.00 57.88 57.78 1qsm h LEU 25 Cb 0.62 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 41.24 1qsm h LEU 25 CO 0.04 1.00 0.19 -0.25 0.09 0.00 0.00 178.44 179.50 1qsm h TRP 26 N 0.18 1.05 0.04 1.13 2.91 -0.42 0.15 115.95 120.99 1qsm h TRP 26 Ca -0.04 -0.10 -0.00 0.00 1.13 0.00 0.00 58.89 59.88 1qsm h TRP 26 Cb 1.37 -0.30 0.00 0.00 -0.51 0.00 0.00 29.16 29.71 1qsm h TRP 26 CO 0.03 0.84 -0.02 0.87 -1.03 0.00 0.00 178.44 179.14 1qsm h LYS 27 N 0.97 -0.05 -0.85 2.65 1.57 -1.03 -1.97 116.57 117.86 1qsm h LYS 27 Ca 0.21 0.00 0.11 0.00 -1.87 0.00 0.00 60.65 59.11 1qsm h LYS 27 Cb 0.30 0.01 -0.08 0.00 0.08 0.00 0.00 32.23 32.54 1qsm h LYS 27 CO -0.01 0.38 0.48 0.77 -0.57 0.00 0.00 179.45 180.51 1qsm h SER 28 N -0.50 0.67 -0.74 0.86 0.02 -1.26 -0.82 113.55 111.77 1qsm h SER 28 Ca -0.01 0.06 0.00 0.00 -0.84 0.00 0.00 61.79 61.01 1qsm h SER 28 Cb 0.46 -0.06 -0.04 0.00 0.14 0.00 0.00 62.40 62.90 1qsm h SER 28 CO 0.01 0.35 0.48 0.22 -1.14 0.00 0.00 176.83 176.75 1qsm h TYR 29 N 0.77 0.95 -0.31 3.45 3.20 -0.62 -0.98 116.97 123.43 1qsm h TYR 29 Ca 0.43 0.02 -0.10 0.00 3.14 0.00 0.00 58.73 62.22 1qsm h TYR 29 Cb 0.47 -0.32 -0.01 0.00 1.54 0.00 0.00 36.73 38.40 1qsm h TYR 29 CO -0.06 0.61 -0.22 1.96 -1.64 0.00 0.00 178.16 178.81 1qsm h GLN 30 N 1.01 0.58 -0.13 1.82 4.20 -0.40 -2.27 115.11 119.92 1qsm h GLN 30 Ca 0.27 -0.22 -0.01 0.00 0.06 0.00 0.00 58.65 58.76 1qsm h GLN 30 Cb -0.09 -0.04 -0.01 0.00 0.30 0.00 0.00 27.48 27.64 1qsm h GLN 30 CO -0.06 0.76 0.06 -0.44 -0.67 0.00 0.00 178.83 178.49 1qsm h ASP 31 N 0.52 0.17 -0.32 1.46 3.32 -0.64 -0.00 116.42 120.93 1qsm h ASP 31 Ca 0.08 -0.13 0.07 0.00 0.02 0.00 0.00 57.03 57.07 1qsm h ASP 31 Cb 0.66 -0.04 -0.08 0.00 0.22 0.00 0.00 39.33 40.08 1qsm h ASP 31 CO 0.05 0.26 -0.28 0.15 -1.72 0.00 0.00 179.24 177.69 1qsm h PHE 32 N 0.08 -0.76 0.00 4.55 3.57 -0.96 0.19 116.94 123.61 1qsm h PHE 32 Ca 0.04 0.05 0.00 0.00 3.53 0.00 0.00 57.97 61.59 1qsm h PHE 32 Cb 0.13 0.38 0.00 0.00 2.79 0.00 0.00 35.95 39.25 1qsm h PHE 32 CO -0.03 -0.35 0.00 0.66 -2.23 0.00 0.00 178.31 176.36 1qsm n TYR 33 N -5.40 0.00 -3.38 0.41 4.02 -0.87 -4.88 117.16 107.05 1qsm n TYR 33 Ca 0.00 0.00 -0.24 0.00 -0.01 0.00 0.00 57.90 57.65 1qsm n TYR 33 Cb 0.32 -0.12 0.05 0.00 -0.02 0.00 0.00 39.34 39.57 1qsm n TYR 33 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 176.86 176.24 1qsm n GLU 34 N -1.12 -6.38 -4.74 -0.72 1.02 0.66 -5.00 120.64 104.35 1qsm n GLU 34 Ca 0.14 0.83 -0.33 0.00 -0.02 0.00 0.00 57.16 57.79 1qsm n GLU 34 Cb 0.12 -5.79 -0.07 0.00 -0.02 0.00 0.00 31.44 25.68 1qsm n GLU 34 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 1qsm s VAL 35 N -3.25 1.04 -0.28 2.62 -7.23 -0.17 -5.02 120.40 108.11 1qsm s VAL 35 Ca 0.47 -2.00 0.02 0.00 -1.81 0.00 0.00 61.98 58.66 1qsm s VAL 35 Cb -0.21 -2.12 0.16 0.00 0.56 0.00 0.00 36.38 34.77 1qsm s VAL 35 CO 0.59 0.00 0.45 -0.55 -0.31 0.00 0.00 175.10 175.27 1qsm s SER 36 N -3.86 -0.07 0.44 4.85 0.15 -1.26 -4.40 113.70 109.54 1qsm s SER 36 Ca 0.06 -0.10 -0.08 0.00 0.70 0.00 0.00 55.95 56.53 1qsm s SER 36 Cb 0.01 1.32 -0.05 0.00 -1.71 0.00 0.00 66.02 65.60 1qsm s SER 36 CO 0.03 -0.33 0.77 -0.36 1.20 0.00 0.00 173.24 174.55 1qsm s PHE 37 N 2.61 3.52 0.42 3.44 2.99 -1.26 -5.04 117.98 124.66 1qsm s PHE 37 Ca 0.11 0.92 -0.26 0.00 0.00 0.00 0.00 56.93 57.70 1qsm s PHE 37 Cb -0.13 -2.36 -0.09 0.00 0.00 0.00 0.00 43.02 40.43 1qsm s PHE 37 CO -0.26 -0.18 1.42 -2.30 -0.00 0.00 0.00 175.22 173.90 1qsm n PRO 38 N -1.74 2.32 0.31 0.24 -0.02 -1.26 -4.88 135.00 129.96 1qsm n PRO 38 Ca 0.01 0.82 0.19 0.00 -2.02 0.00 0.00 63.50 62.51 1qsm n PRO 38 Cb 0.54 -2.60 1.01 0.00 -0.02 0.00 0.00 33.50 32.44 1qsm n PRO 38 CO 0.00 0.00 0.00 0.22 1.98 0.00 0.00 175.50 177.70 1qsm h ASP 39 N 2.45 0.00 0.89 2.55 -0.00 -2.04 -1.98 116.42 118.30 1qsm h ASP 39 Ca -0.50 0.00 0.00 0.00 -0.00 0.00 0.00 57.03 56.53 1qsm h ASP 39 Cb 1.27 0.00 0.00 0.00 -0.00 0.00 0.00 39.33 40.60 1qsm h ASP 39 CO 0.62 0.02 -0.28 -0.90 -0.00 0.00 0.00 179.24 178.69 1qsm n ASP 40 N -3.29 0.43 0.19 2.28 5.75 -1.26 -3.50 116.55 117.14 1qsm n ASP 40 Ca -0.02 0.20 0.04 0.00 -0.01 0.00 0.00 54.79 55.00 1qsm n ASP 40 Cb 0.14 -0.18 0.37 0.00 -1.03 0.00 0.00 41.12 40.41 1qsm n ASP 40 CO 0.00 0.00 0.00 0.25 -0.11 0.00 0.00 177.20 177.34 1qsm h LEU 41 N 0.00 0.00 0.00 -2.12 7.12 -1.72 -1.22 115.31 117.37 1qsm h LEU 41 Ca 0.00 0.00 -0.00 0.00 0.13 0.00 0.00 57.88 58.01 1qsm h LEU 41 Cb 0.59 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 40.72 1qsm h LEU 41 CO 0.00 0.38 -0.00 0.44 -0.13 0.00 0.00 178.44 179.13 1qsm h ASP 42 N 0.00 -0.00 -0.08 1.25 5.19 -1.70 0.21 116.42 121.29 1qsm h ASP 42 Ca -0.00 -0.15 -0.07 0.00 -0.62 0.00 0.00 57.03 56.19 1qsm h ASP 42 Cb 0.79 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 40.28 1qsm h ASP 42 CO 0.05 0.14 -0.16 0.44 -3.12 0.00 0.00 179.24 176.59 1qsm h ASP 43 N -0.15 0.43 -0.14 6.45 5.19 -1.64 -1.30 116.42 125.26 1qsm h ASP 43 Ca -0.00 -0.11 -0.04 0.00 -0.62 0.00 0.00 57.03 56.26 1qsm h ASP 43 Cb 0.15 -0.11 -0.00 0.00 0.18 0.00 0.00 39.33 39.54 1qsm h ASP 43 CO 0.00 0.61 -0.05 0.15 -3.12 0.00 0.00 179.24 176.83 1qsm h PHE 44 N 0.40 0.32 0.10 4.55 -0.00 -0.95 -2.17 116.94 119.19 1qsm h PHE 44 Ca 0.07 -0.07 -0.00 0.00 -0.00 0.00 0.00 57.97 57.96 1qsm h PHE 44 Cb 0.52 -0.08 0.00 0.00 -0.00 0.00 0.00 35.95 36.39 1qsm h PHE 44 CO 0.02 0.59 -0.05 -0.91 -0.00 0.00 0.00 178.31 177.95 1qsm h ASN 45 N -0.04 -0.12 -0.59 0.41 2.35 -0.76 -2.66 115.58 114.18 1qsm h ASN 45 Ca 0.03 -0.08 0.03 0.00 -0.55 0.00 0.00 56.30 55.73 1qsm h ASN 45 Cb 0.49 0.03 -0.03 0.00 0.05 0.00 0.00 38.32 38.86 1qsm h ASN 45 CO 0.02 0.01 0.39 0.15 -1.65 0.00 0.00 177.43 176.35 1qsm h PHE 46 N -0.23 0.67 -0.68 1.19 3.57 -1.28 -0.60 116.94 119.58 1qsm h PHE 46 Ca -0.01 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.50 1qsm h PHE 46 Cb 0.19 -0.23 -0.03 0.00 2.79 0.00 0.00 35.95 38.67 1qsm h PHE 46 CO -0.04 0.40 0.43 0.78 -2.23 0.00 0.00 178.31 177.64 1qsm h GLY 47 N 0.70 0.97 1.42 2.40 0.00 -1.14 -1.79 103.07 105.63 1qsm h GLY 47 Ca 0.23 -0.38 -0.21 0.00 0.00 0.00 0.00 47.33 46.97 1qsm h GLY 47 CO -0.06 0.37 -0.83 3.21 0.00 0.00 0.00 176.54 179.23 1qsm h ARG 48 N 0.93 0.55 -0.84 4.80 3.08 -0.82 -1.21 114.38 120.87 1qsm h ARG 48 Ca 0.25 -0.50 -0.03 0.00 0.07 0.00 0.00 59.98 59.77 1qsm h ARG 48 Cb -0.07 0.12 -0.04 0.00 0.08 0.00 0.00 29.97 30.06 1qsm h ARG 48 CO -0.05 1.12 0.39 0.74 -1.07 0.00 0.00 179.97 181.10 1qsm h PHE 49 N 0.36 1.22 0.00 3.04 0.04 -0.68 -2.92 116.94 118.00 1qsm h PHE 49 Ca -0.06 -0.07 -0.08 0.00 2.80 0.00 0.00 57.97 60.57 1qsm h PHE 49 Cb 1.44 -0.38 -0.01 0.00 2.20 0.00 0.00 35.95 39.20 1qsm h PHE 49 CO 0.07 0.89 -0.44 -0.07 -0.60 0.00 0.00 178.31 178.16 1qsm h LEU 50 N 1.20 0.00 -8.78 1.54 3.38 -1.32 -3.44 115.31 107.89 1qsm h LEU 50 Ca 0.29 0.00 -0.57 0.00 0.09 0.00 0.00 57.88 57.69 1qsm h LEU 50 Cb 0.14 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 40.83 1qsm h LEU 50 CO -0.03 0.35 1.03 -0.62 0.09 0.00 0.00 178.44 179.26 1qsm s ASP 51 N -6.31 6.42 0.30 -0.43 -1.08 -0.46 -4.88 116.67 110.22 1qsm s ASP 51 Ca 0.04 0.75 0.23 0.00 -0.52 0.00 0.00 52.55 53.06 1qsm s ASP 51 Cb 0.07 -2.54 1.10 0.00 -1.46 0.00 0.00 42.92 40.09 1qsm s ASP 51 CO 0.73 -1.38 1.71 -0.81 0.52 0.00 0.00 175.17 175.94 1qsm n PRO 52 N 8.00 0.18 0.00 4.34 -0.04 -1.26 -2.08 135.00 144.14 1qsm n PRO 52 Ca 0.15 0.53 0.13 0.00 -0.04 0.00 0.00 63.50 64.28 1qsm n PRO 52 Cb 0.48 -1.93 0.43 0.00 -0.04 0.00 0.00 33.50 32.44 1qsm n PRO 52 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 1qsm n ASN 53 N -2.29 1.07 -4.26 3.54 4.13 -1.26 -4.72 115.26 111.46 1qsm n ASN 53 Ca 0.00 -0.99 -0.35 0.00 1.68 0.00 0.00 54.58 54.93 1qsm n ASN 53 Cb 0.15 0.09 -0.14 0.00 -1.54 0.00 0.00 39.78 38.33 1qsm n ASN 53 CO 0.00 0.00 0.00 -0.63 0.28 0.00 0.00 177.26 176.91 1qsm s ILE 54 N -2.39 3.05 -1.06 2.41 1.01 -0.88 -5.02 121.20 118.31 1qsm s ILE 54 Ca 0.28 -0.60 -0.08 0.00 0.00 0.00 0.00 60.65 60.25 1qsm s ILE 54 Cb 0.20 -2.37 -0.12 0.00 0.01 0.00 0.00 42.46 40.18 1qsm s ILE 54 CO 0.47 0.45 2.86 0.29 0.00 0.00 0.00 174.94 179.02 1qsm n LYS 55 N 4.74 2.87 -4.04 2.79 5.02 -1.26 -4.76 118.16 123.52 1qsm n LYS 55 Ca -0.19 -1.70 -0.23 0.00 -2.02 0.00 0.00 58.31 54.17 1qsm n LYS 55 Cb 0.51 -2.51 -0.17 0.00 -0.02 0.00 0.00 35.03 32.84 1qsm n LYS 55 CO 0.00 0.00 0.00 1.41 -0.52 0.00 0.00 177.40 178.29 1qsm s MET 56 N 2.19 1.04 0.38 1.97 1.75 -1.26 -1.11 119.30 124.26 1qsm s MET 56 Ca 0.61 -0.12 0.04 0.00 -1.25 0.00 0.00 55.69 54.97 1qsm s MET 56 Cb 0.19 -1.13 -0.05 0.00 2.84 0.00 0.00 34.83 36.68 1qsm s MET 56 CO -0.04 -0.18 0.06 -1.58 -0.65 0.00 0.00 175.02 172.63 1qsm s TRP 57 N 1.39 2.00 -0.14 4.11 0.51 0.50 -3.69 118.94 123.62 1qsm s TRP 57 Ca -0.03 -0.98 -0.10 0.00 -2.12 0.00 0.00 56.10 52.87 1qsm s TRP 57 Cb -0.13 -1.37 0.04 0.00 -0.81 0.00 0.00 33.47 31.20 1qsm s TRP 57 CO -0.03 0.04 0.35 0.00 -0.51 0.00 0.00 176.95 176.80 1qsm s ALA 58 N -3.14 -0.87 0.25 0.98 0.00 -1.26 -1.72 121.76 116.01 1qsm s ALA 58 Ca 0.30 1.15 0.11 0.00 0.00 0.00 0.00 51.96 53.52 1qsm s ALA 58 Cb 0.07 -0.69 -0.05 0.00 0.00 0.00 0.00 23.12 22.45 1qsm s ALA 58 CO 0.14 -0.20 -0.16 0.00 0.00 0.00 0.00 175.76 175.54 1qsm s ALA 59 N 0.73 2.81 -0.01 0.00 0.00 -0.74 -1.65 121.76 122.90 1qsm s ALA 59 Ca -0.04 -1.76 0.02 0.00 0.00 0.00 0.00 51.96 50.18 1qsm s ALA 59 Cb -0.06 -0.41 -0.00 0.00 0.00 0.00 0.00 23.12 22.65 1qsm s ALA 59 CO -0.05 0.32 -0.07 0.54 0.00 0.00 0.00 175.76 176.50 1qsm s VAL 60 N -2.25 0.56 -0.06 0.00 0.11 0.42 -2.45 120.40 116.72 1qsm s VAL 60 Ca 0.28 -0.27 -0.17 0.00 -2.93 0.00 0.00 61.98 58.89 1qsm s VAL 60 Cb -0.06 -0.49 -0.05 0.00 -1.53 0.00 0.00 36.38 34.25 1qsm s VAL 60 CO 0.15 0.17 0.47 0.00 -3.33 0.00 0.00 175.10 172.56 1qsm s ALA 61 N 0.01 3.55 0.01 1.54 0.00 0.12 -2.06 121.76 124.94 1qsm s ALA 61 Ca 0.00 -0.17 0.02 0.00 0.00 0.00 0.00 51.96 51.81 1qsm s ALA 61 Cb -0.05 -2.57 -0.01 0.00 0.00 0.00 0.00 23.12 20.49 1qsm s ALA 61 CO -0.00 0.19 -0.06 0.08 0.00 0.00 0.00 175.76 175.97 1qsm s VAL 62 N -0.09 0.47 -0.11 0.00 1.01 0.20 -0.76 120.40 121.12 1qsm s VAL 62 Ca 0.26 -0.45 -0.25 0.00 0.00 0.00 0.00 61.98 61.54 1qsm s VAL 62 Cb -0.16 -0.44 -0.03 0.00 0.00 0.00 0.00 36.38 35.76 1qsm s VAL 62 CO 0.12 0.00 0.77 -1.61 0.00 0.00 0.00 175.10 174.39 1qsm s GLU 63 N -0.49 4.38 0.43 2.72 2.02 -1.10 -1.44 118.70 125.22 1qsm s GLU 63 Ca -0.01 0.96 0.14 0.00 0.02 0.00 0.00 54.97 56.09 1qsm s GLU 63 Cb -0.04 -3.51 1.02 0.00 0.10 0.00 0.00 34.13 31.70 1qsm s GLU 63 CO -0.00 -0.12 1.96 0.77 0.02 0.00 0.00 175.26 177.89 1qsm h SER 64 N 7.04 0.39 0.00 -0.19 0.02 -1.31 0.60 113.55 120.11 1qsm h SER 64 Ca -0.36 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 60.61 1qsm h SER 64 Cb 1.17 -0.07 0.00 0.00 0.14 0.00 0.00 62.40 63.64 1qsm h SER 64 CO 0.79 0.23 0.00 -1.54 -1.14 0.00 0.00 176.83 175.16 1qsm n SER 65 N -4.47 0.00 0.27 3.07 3.41 -1.26 -4.32 113.62 110.32 1qsm n SER 65 Ca 0.11 0.16 0.11 0.00 -0.26 0.00 0.00 58.87 58.99 1qsm n SER 65 Cb 0.41 -0.05 0.75 0.00 -0.26 0.00 0.00 64.21 65.07 1qsm n SER 65 CO 0.00 0.00 0.00 -1.28 -0.16 0.00 0.00 175.04 173.60 1qsm h SER 66 N 0.00 0.00 -0.80 4.04 0.87 -1.96 -3.46 113.55 112.24 1qsm h SER 66 Ca 0.00 0.00 -0.32 0.00 -1.23 0.00 0.00 61.79 60.24 1qsm h SER 66 Cb 0.00 0.00 -0.12 0.00 -0.44 0.00 0.00 62.40 61.84 1qsm h SER 66 CO 0.00 0.00 -0.30 -0.62 -0.53 0.00 0.00 176.83 175.38 1qsm n GLU 67 N -4.26 -1.10 -3.17 2.24 -0.58 0.21 -4.98 120.64 109.00 1qsm n GLU 67 Ca -0.03 1.04 -0.39 0.00 -0.42 0.00 0.00 57.16 57.37 1qsm n GLU 67 Cb 0.10 -5.22 -0.06 0.00 -0.57 0.00 0.00 31.44 25.69 1qsm n GLU 67 CO 0.00 0.00 0.00 0.21 -0.48 0.00 0.00 177.13 176.86 1qsm s LYS 68 N -3.39 4.34 -0.16 3.49 2.36 -1.26 -4.77 119.74 120.36 1qsm s LYS 68 Ca 0.00 0.79 -0.29 0.00 -2.55 0.00 0.00 55.97 53.92 1qsm s LYS 68 Cb 0.00 -3.34 -0.03 0.00 -1.05 0.00 0.00 37.83 33.41 1qsm s LYS 68 CO 0.00 0.38 1.56 0.42 1.55 0.00 0.00 175.35 179.26 1qsm s ILE 69 N -0.26 3.78 -0.28 5.43 1.01 -1.26 -2.70 121.20 126.91 1qsm s ILE 69 Ca 0.32 0.91 0.09 0.00 0.00 0.00 0.00 60.65 61.97 1qsm s ILE 69 Cb -0.19 -3.70 -0.11 0.00 0.01 0.00 0.00 42.46 38.47 1qsm s ILE 69 CO 0.18 -0.20 0.32 2.30 0.00 0.00 0.00 174.94 177.54 1qsm n ILE 70 N 5.95 0.00 -3.62 2.92 -5.35 0.06 -4.99 119.36 114.34 1qsm n ILE 70 Ca 0.17 -0.26 -0.12 0.00 -0.27 0.00 0.00 62.75 62.27 1qsm n ILE 70 Cb 0.44 0.77 -0.05 0.00 -1.74 0.00 0.00 39.64 39.06 1qsm n ILE 70 CO 0.00 0.00 0.00 -0.83 -1.76 0.00 0.00 176.55 173.96 1qsm s GLY 71 N -2.23 -0.33 0.04 3.28 0.00 -1.15 -0.26 107.32 106.67 1qsm s GLY 71 Ca 0.01 0.26 -0.00 0.00 0.00 0.00 0.00 44.72 44.99 1qsm s GLY 71 CO 0.37 -0.01 -0.03 -3.16 0.00 0.00 0.00 173.10 170.26 1qsm s MET 72 N -3.03 0.51 -0.19 2.90 0.23 0.30 0.12 119.30 120.14 1qsm s MET 72 Ca -0.02 -0.99 -0.05 0.00 -1.03 0.00 0.00 55.69 53.60 1qsm s MET 72 Cb 0.00 0.13 0.09 0.00 -1.53 0.00 0.00 34.83 33.52 1qsm s MET 72 CO -0.06 -0.08 0.36 -1.50 -2.03 0.00 0.00 175.02 171.71 1qsm s ILE 73 N -2.91 -0.57 -0.16 3.16 2.07 -1.03 -1.35 121.20 120.41 1qsm s ILE 73 Ca -0.02 0.14 -0.04 0.00 -1.41 0.00 0.00 60.65 59.32 1qsm s ILE 73 Cb 0.01 -0.64 -0.03 0.00 0.13 0.00 0.00 42.46 41.93 1qsm s ILE 73 CO -0.06 0.03 -0.02 0.20 -1.91 0.00 0.00 174.94 173.18 1qsm s ASN 74 N 2.54 4.93 0.08 4.50 0.01 -0.27 -1.79 114.94 124.94 1qsm s ASN 74 Ca 0.02 -0.09 -0.07 0.00 -0.71 0.00 0.00 52.86 52.01 1qsm s ASN 74 Cb -0.13 -1.80 -0.01 0.00 0.41 0.00 0.00 41.25 39.73 1qsm s ASN 74 CO -0.12 0.18 0.15 0.72 -1.51 0.00 0.00 177.10 176.52 1qsm s PHE 75 N 0.32 0.21 0.18 2.20 -0.71 -0.70 -0.48 117.98 119.00 1qsm s PHE 75 Ca -0.03 -0.66 -0.12 0.00 -1.04 0.00 0.00 56.93 55.08 1qsm s PHE 75 Cb -0.14 -0.11 0.00 0.00 -1.21 0.00 0.00 43.02 41.57 1qsm s PHE 75 CO 0.03 -0.52 0.39 -0.59 -1.34 0.00 0.00 175.22 173.19 1qsm s PHE 76 N -3.87 0.21 -0.05 3.49 -0.12 -0.06 -0.37 117.98 117.22 1qsm s PHE 76 Ca 0.05 -0.57 -0.11 0.00 -0.05 0.00 0.00 56.93 56.25 1qsm s PHE 76 Cb 0.05 0.13 -0.05 0.00 -0.63 0.00 0.00 43.02 42.52 1qsm s PHE 76 CO -0.11 -0.82 0.28 1.21 -0.05 0.00 0.00 175.22 175.73 1qsm s ASN 77 N -2.94 6.60 0.09 1.98 2.47 -0.27 -0.60 114.94 122.27 1qsm s ASN 77 Ca 0.15 0.71 -0.15 0.00 0.42 0.00 0.00 52.86 54.00 1qsm s ASN 77 Cb 0.01 -2.16 0.03 0.00 -1.45 0.00 0.00 41.25 37.68 1qsm s ASN 77 CO 0.00 0.35 0.35 -1.38 -3.72 0.00 0.00 177.10 172.70 1qsm s HIS 78 N -1.09 -0.13 1.20 0.43 -3.43 -0.67 -4.96 115.29 106.64 1qsm s HIS 78 Ca 0.21 -0.14 -0.19 0.00 -0.80 0.00 0.00 55.06 54.14 1qsm s HIS 78 Cb -0.14 0.17 0.28 0.00 -1.43 0.00 0.00 32.58 31.46 1qsm s HIS 78 CO 0.10 -0.62 1.09 -1.64 -2.00 0.00 0.00 174.74 171.67 1qsm s MET 79 N -3.41 -1.19 -0.24 -0.38 1.00 -1.26 -0.92 119.30 112.90 1qsm s MET 79 Ca 0.01 0.03 -0.22 0.00 0.00 0.00 0.00 55.69 55.51 1qsm s MET 79 Cb 0.02 -1.59 0.06 0.00 0.00 0.00 0.00 34.83 33.32 1qsm s MET 79 CO -0.09 -3.71 0.64 0.99 0.00 0.00 0.00 175.02 172.85 1qsm s THR 80 N -2.93 -0.00 -0.49 2.05 2.01 -1.26 -4.56 115.64 110.46 1qsm s THR 80 Ca 0.70 0.00 0.24 0.00 0.31 0.00 0.00 61.69 62.94 1qsm s THR 80 Cb -0.11 -0.90 0.16 0.00 0.01 0.00 0.00 72.50 71.66 1qsm s THR 80 CO 0.57 0.00 1.41 0.71 -0.69 0.00 0.00 174.62 176.61 1qsm h THR 81 N 4.20 0.00 -0.08 -0.82 1.35 -1.99 -3.32 112.91 112.24 1qsm h THR 81 Ca -0.29 -0.78 0.00 0.00 -0.55 0.00 0.00 66.41 64.80 1qsm h THR 81 Cb 1.17 1.53 0.00 0.00 -1.73 0.00 0.00 68.15 69.12 1qsm h THR 81 CO 0.11 0.00 0.00 0.79 -0.25 0.00 0.00 175.52 176.17 1qsm n TRP 82 N -2.58 0.10 -3.57 4.73 7.02 -1.26 -4.94 117.44 116.94 1qsm n TRP 82 Ca 0.03 -0.05 -0.06 0.00 -1.02 0.00 0.00 57.50 56.40 1qsm n TRP 82 Cb 0.49 0.00 -0.02 0.00 -2.42 0.00 0.00 31.31 29.37 1qsm n TRP 82 CO 0.00 0.00 0.00 0.34 -2.02 0.00 0.00 177.69 176.01 1qsm s ASP 83 N -1.69 -0.25 0.10 -0.99 2.15 -1.25 -5.03 116.67 109.71 1qsm s ASP 83 Ca 0.34 -0.06 -0.10 0.00 0.43 0.00 0.00 52.55 53.15 1qsm s ASP 83 Cb 0.17 0.31 -0.16 0.00 -0.30 0.00 0.00 42.92 42.95 1qsm s ASP 83 CO 0.27 -0.53 1.26 -0.26 -0.17 0.00 0.00 175.17 175.75 1qsm h PHE 84 N 2.00 0.90 -3.98 -5.34 -1.00 -1.92 -3.42 116.94 104.18 1qsm h PHE 84 Ca -0.19 -0.47 -0.48 0.00 2.81 0.00 0.00 57.97 59.63 1qsm h PHE 84 Cb 1.22 -0.11 0.02 0.00 3.61 0.00 0.00 35.95 40.69 1qsm h PHE 84 CO 0.29 1.30 0.42 0.15 -1.61 0.00 0.00 178.31 178.85 1qsm s LYS 85 N -3.40 4.08 0.63 1.51 1.02 -1.26 -4.96 119.74 117.35 1qsm s LYS 85 Ca -0.09 1.53 -0.07 0.00 0.02 0.00 0.00 55.97 57.37 1qsm s LYS 85 Cb 0.08 -2.48 0.02 0.00 -0.52 0.00 0.00 37.83 34.93 1qsm s LYS 85 CO 0.90 -0.22 0.96 -0.51 -0.92 0.00 0.00 175.35 175.56 1qsm s ASP 86 N -1.57 5.40 0.28 2.83 1.01 -1.26 -4.61 116.67 118.75 1qsm s ASP 86 Ca 0.59 0.74 0.07 0.00 0.71 0.00 0.00 52.55 54.66 1qsm s ASP 86 Cb -0.22 -1.62 -0.03 0.00 1.01 0.00 0.00 42.92 42.05 1qsm s ASP 86 CO 0.28 -1.23 0.25 -0.54 0.21 0.00 0.00 175.17 174.14 1qsm s LYS 87 N -5.11 2.92 -0.15 8.23 1.02 -0.10 -4.62 119.74 121.93 1qsm s LYS 87 Ca 0.56 -1.10 0.01 0.00 0.02 0.00 0.00 55.97 55.46 1qsm s LYS 87 Cb -0.11 -2.58 -0.00 0.00 -0.52 0.00 0.00 37.83 34.62 1qsm s LYS 87 CO 0.46 0.29 -0.17 0.42 -0.92 0.00 0.00 175.35 175.44 1qsm s ILE 88 N -2.18 2.54 -0.18 2.17 -1.09 -0.70 -1.67 121.20 120.09 1qsm s ILE 88 Ca 0.36 -0.82 -0.03 0.00 -2.23 0.00 0.00 60.65 57.94 1qsm s ILE 88 Cb -0.07 -2.06 -0.01 0.00 -1.58 0.00 0.00 42.46 38.74 1qsm s ILE 88 CO 0.26 0.53 -0.08 -0.47 -1.23 0.00 0.00 174.94 173.95 1qsm s TYR 89 N 0.74 2.91 -0.47 3.97 5.04 0.23 -1.52 117.35 128.24 1qsm s TYR 89 Ca -0.07 -0.81 -0.24 0.00 -2.44 0.00 0.00 57.07 53.51 1qsm s TYR 89 Cb -0.16 -2.00 0.03 0.00 0.35 0.00 0.00 41.96 40.18 1qsm s TYR 89 CO 0.01 -0.40 0.87 0.42 -1.34 0.00 0.00 175.55 175.11 1qsm s ILE 90 N 1.00 4.52 -0.10 3.14 1.01 -0.66 -0.88 121.20 129.24 1qsm s ILE 90 Ca -0.00 0.53 -0.26 0.00 0.00 0.00 0.00 60.65 60.92 1qsm s ILE 90 Cb -0.15 -4.41 -0.28 0.00 0.01 0.00 0.00 42.46 37.63 1qsm s ILE 90 CO -0.00 -0.85 0.83 -1.13 0.00 0.00 0.00 174.94 173.79 1qsm h ASN 91 N 9.09 0.21 -4.36 3.58 -0.00 -1.11 -3.41 115.58 119.57 1qsm h ASN 91 Ca -0.25 -0.98 -0.44 0.00 -0.00 0.00 0.00 56.30 54.63 1qsm h ASN 91 Cb 1.08 -0.07 -0.24 0.00 -0.00 0.00 0.00 38.32 39.09 1qsm h ASN 91 CO 1.01 1.17 -0.79 -1.81 -0.00 0.00 0.00 177.43 177.02 1qsm s ASP 92 N -6.55 1.70 -0.09 1.15 1.11 -0.83 -4.97 116.67 108.19 1qsm s ASP 92 Ca -0.17 -0.51 -0.04 0.00 0.18 0.00 0.00 52.55 52.01 1qsm s ASP 92 Cb -0.01 -0.09 0.05 0.00 1.07 0.00 0.00 42.92 43.93 1qsm s ASP 92 CO 0.75 0.01 0.21 -0.22 1.18 0.00 0.00 175.17 177.10 1qsm s LEU 93 N -1.32 0.39 -0.25 1.23 0.20 -1.26 -1.11 118.68 116.56 1qsm s LEU 93 Ca 0.01 0.45 -0.13 0.00 0.69 0.00 0.00 54.13 55.15 1qsm s LEU 93 Cb -0.08 0.59 0.08 0.00 -0.43 0.00 0.00 46.19 46.35 1qsm s LEU 93 CO 0.02 -0.17 0.60 -0.47 -0.29 0.00 0.00 176.35 176.03 1qsm s TYR 94 N 1.42 -0.96 -0.05 5.38 5.04 -0.46 -5.01 117.35 122.71 1qsm s TYR 94 Ca -0.07 1.91 0.06 0.00 -2.44 0.00 0.00 57.07 56.53 1qsm s TYR 94 Cb -0.11 0.54 -0.01 0.00 0.35 0.00 0.00 41.96 42.73 1qsm s TYR 94 CO -0.08 -0.49 -0.25 0.08 -1.34 0.00 0.00 175.55 173.47 1qsm s VAL 95 N 1.77 2.05 0.13 3.14 1.01 -1.26 -0.54 120.40 126.70 1qsm s VAL 95 Ca -0.09 -1.07 -0.35 0.00 0.00 0.00 0.00 61.98 60.47 1qsm s VAL 95 Cb -0.07 -1.73 -0.16 0.00 0.00 0.00 0.00 36.38 34.42 1qsm s VAL 95 CO -0.18 0.57 1.27 0.47 0.00 0.00 0.00 175.10 177.24 1qsm n ASP 96 N 2.86 1.58 -0.08 3.32 10.43 0.64 -4.81 116.55 130.50 1qsm n ASP 96 Ca -0.17 1.13 0.26 0.00 2.57 0.00 0.00 54.79 58.58 1qsm n ASP 96 Cb 0.52 -1.22 0.69 0.00 1.84 0.00 0.00 41.12 42.95 1qsm n ASP 96 CO 0.00 0.00 0.00 1.05 -1.07 0.00 0.00 177.20 177.18 1qsm h GLU 97 N 4.06 0.00 -0.00 -1.24 4.11 -1.99 0.40 114.58 119.92 1qsm h GLU 97 Ca -0.46 0.00 0.00 0.00 0.07 0.00 0.00 59.36 58.97 1qsm h GLU 97 Cb 1.33 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.58 1qsm h GLU 97 CO 0.75 0.00 -0.52 0.09 0.07 0.00 0.00 179.01 179.39 1qsm n ASN 98 N -3.78 0.54 -0.80 3.06 5.03 -1.26 -3.98 115.26 114.07 1qsm n ASN 98 Ca 0.15 -0.31 0.05 0.00 0.87 0.00 0.00 54.58 55.34 1qsm n ASN 98 Cb 0.95 0.29 0.21 0.00 -1.02 0.00 0.00 39.78 40.22 1qsm n ASN 98 CO 0.00 0.00 0.00 -1.20 -1.83 0.00 0.00 177.26 174.23 1qsm n SER 99 N -1.48 3.02 -4.87 6.41 7.64 0.14 -5.04 113.62 119.43 1qsm n SER 99 Ca 0.06 -3.32 -0.30 0.00 1.01 0.00 0.00 58.87 56.31 1qsm n SER 99 Cb 0.34 -0.55 -0.02 0.00 -1.01 0.00 0.00 64.21 62.97 1qsm n SER 99 CO 0.00 0.00 0.00 -0.13 -3.01 0.00 0.00 175.04 171.90 1qsm s ARG 100 N -3.00 3.73 -0.70 1.43 0.52 -1.12 -4.08 118.95 115.73 1qsm s ARG 100 Ca 0.41 0.61 0.00 0.00 -0.52 0.00 0.00 55.73 56.23 1qsm s ARG 100 Cb 0.35 -2.25 0.00 0.00 0.52 0.00 0.00 34.95 33.58 1qsm s ARG 100 CO 0.04 -0.26 0.00 0.28 0.02 0.00 0.00 175.30 175.38 1qsm n VAL 101 N -1.91 0.00 1.35 3.52 0.31 -1.26 -4.83 118.33 115.51 1qsm n VAL 101 Ca 0.04 0.00 0.13 0.00 -0.01 0.00 0.00 64.34 64.50 1qsm n VAL 101 Cb 0.54 -1.14 0.40 0.00 -0.91 0.00 0.00 33.84 32.73 1qsm n VAL 101 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 1qsm n LYS 102 N -0.95 1.79 -0.07 5.55 5.02 -1.26 -4.91 118.16 123.33 1qsm n LYS 102 Ca -0.07 -1.19 0.00 0.00 -2.02 0.00 0.00 58.31 55.03 1qsm n LYS 102 Cb 0.45 -1.48 0.00 0.00 -0.02 0.00 0.00 35.03 33.98 1qsm n LYS 102 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1qsm n GLY 103 N 1.23 0.96 0.10 0.72 0.00 -1.26 -4.99 105.19 101.96 1qsm n GLY 103 Ca 0.17 -0.01 -0.13 0.00 0.00 0.00 0.00 46.02 46.05 1qsm n GLY 103 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1qsm h ALA 104 N 0.00 0.12 -0.34 4.61 0.00 -1.91 -2.08 119.26 119.67 1qsm h ALA 104 Ca 0.00 -0.31 0.04 0.00 0.00 0.00 0.00 54.91 54.63 1qsm h ALA 104 Cb 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 17.73 1qsm h ALA 104 CO 0.00 -0.02 0.13 0.78 0.00 0.00 0.00 179.25 180.13 1qsm h GLY 105 N -0.23 0.43 0.96 0.00 0.00 -1.95 0.00 103.07 102.29 1qsm h GLY 105 Ca 0.01 -0.08 0.01 0.00 0.00 0.00 0.00 47.33 47.28 1qsm h GLY 105 CO 0.03 0.04 0.45 -1.33 0.00 0.00 0.00 176.54 175.73 1qsm h GLY 106 N 0.28 0.99 2.00 4.60 0.00 -1.97 -1.11 103.07 107.85 1qsm h GLY 106 Ca 0.15 -0.35 -0.05 0.00 0.00 0.00 0.00 47.33 47.08 1qsm h GLY 106 CO -0.15 0.33 -0.24 0.50 0.00 0.00 0.00 176.54 176.99 1qsm h LYS 107 N 0.91 0.00 -0.09 4.80 1.57 -0.95 -0.30 116.57 122.51 1qsm h LYS 107 Ca 0.26 0.00 -0.15 0.00 -1.87 0.00 0.00 60.65 58.89 1qsm h LYS 107 Cb -0.07 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.25 1qsm h LYS 107 CO -0.07 0.24 -0.52 -0.07 -0.57 0.00 0.00 179.45 178.45 1qsm h LEU 108 N 0.00 0.62 -0.34 2.94 3.38 -0.05 -2.32 115.31 119.54 1qsm h LEU 108 Ca -0.00 -0.65 -0.12 0.00 0.09 0.00 0.00 57.88 57.20 1qsm h LEU 108 Cb 0.62 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 41.18 1qsm h LEU 108 CO 0.03 1.17 -0.24 0.40 0.09 0.00 0.00 178.44 179.89 1qsm h ILE 109 N 0.11 1.29 -0.58 1.22 2.04 -1.09 -2.95 117.51 117.55 1qsm h ILE 109 Ca -0.04 -1.39 -0.02 0.00 1.00 0.00 0.00 64.86 64.41 1qsm h ILE 109 Cb 1.17 1.44 -0.03 0.00 -0.74 0.00 0.00 36.82 38.67 1qsm h ILE 109 CO 0.11 0.45 0.27 -0.61 0.00 0.00 0.00 178.15 178.37 1qsm h GLN 110 N 0.54 0.83 -0.24 2.37 5.75 -1.11 -1.59 115.11 121.65 1qsm h GLN 110 Ca 0.07 -0.11 -0.00 0.00 -0.15 0.00 0.00 58.65 58.46 1qsm h GLN 110 Cb 0.81 -0.16 -0.01 0.00 1.07 0.00 0.00 27.48 29.19 1qsm h GLN 110 CO 0.07 0.65 0.14 0.35 -2.65 0.00 0.00 178.83 177.39 1qsm h PHE 111 N 0.82 0.32 -0.93 3.99 3.57 -1.35 -1.31 116.94 122.05 1qsm h PHE 111 Ca 0.20 -0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.69 1qsm h PHE 111 Cb 0.10 -0.10 -0.04 0.00 2.79 0.00 0.00 35.95 38.70 1qsm h PHE 111 CO 0.01 0.24 0.55 0.28 -2.23 0.00 0.00 178.31 177.16 1qsm h VAL 112 N 0.30 1.26 -0.19 1.41 2.07 -1.26 -0.02 116.25 119.82 1qsm h VAL 112 Ca 0.09 -0.58 0.03 0.00 0.82 0.00 0.00 66.70 67.05 1qsm h VAL 112 Cb 0.02 -0.05 -0.03 0.00 -1.52 0.00 0.00 31.29 29.72 1qsm h VAL 112 CO -0.02 0.28 0.03 1.88 0.02 0.00 0.00 177.57 179.76 1qsm h TYR 113 N 1.29 0.04 -0.77 1.57 0.05 -0.92 0.23 116.97 118.47 1qsm h TYR 113 Ca 0.33 0.01 -0.03 0.00 0.05 0.00 0.00 58.73 59.09 1qsm h TYR 113 Cb -0.03 0.01 -0.03 0.00 1.01 0.00 0.00 36.73 37.68 1qsm h TYR 113 CO 0.01 0.01 0.34 -0.44 -1.05 0.00 0.00 178.16 177.03 1qsm h ASP 114 N 0.10 1.03 -0.38 3.88 3.32 -0.67 -1.49 116.42 122.21 1qsm h ASP 114 Ca 0.08 -0.15 -0.12 0.00 0.02 0.00 0.00 57.03 56.86 1qsm h ASP 114 Cb 0.09 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 39.36 1qsm h ASP 114 CO -0.12 0.89 -0.23 -0.33 -1.72 0.00 0.00 179.24 177.73 1qsm h GLU 115 N 1.09 0.82 -0.47 3.56 4.39 -0.62 -2.69 114.58 120.66 1qsm h GLU 115 Ca 0.26 -0.38 -0.05 0.00 0.34 0.00 0.00 59.36 59.53 1qsm h GLU 115 Cb 0.16 -0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 28.78 1qsm h GLU 115 CO -0.03 1.01 0.09 0.00 -1.16 0.00 0.00 179.01 178.92 1qsm h ALA 116 N 0.79 1.27 -0.87 3.43 0.00 -0.38 -2.13 119.26 121.37 1qsm h ALA 116 Ca 0.08 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.76 1qsm h ALA 116 Cb 0.80 -0.19 -0.04 0.00 0.00 0.00 0.00 17.79 18.35 1qsm h ALA 116 CO 0.07 0.50 0.45 -0.44 0.00 0.00 0.00 179.25 179.83 1qsm h ASP 117 N 0.69 1.10 0.94 0.00 3.32 -1.10 -1.76 116.42 119.61 1qsm h ASP 117 Ca 0.15 -0.11 -0.05 0.00 0.02 0.00 0.00 57.03 57.04 1qsm h ASP 117 Cb 0.30 -0.28 -0.01 0.00 0.22 0.00 0.00 39.33 39.56 1qsm h ASP 117 CO 0.00 0.90 -0.24 0.11 -1.72 0.00 0.00 179.24 178.30 1qsm h LYS 118 N 1.22 0.00 0.00 3.56 1.57 -1.11 -3.02 116.57 118.80 1qsm h LYS 118 Ca 0.30 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.08 1qsm h LYS 118 Cb 0.06 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.37 1qsm h LYS 118 CO -0.04 0.24 -0.29 1.28 -0.57 0.00 0.00 179.45 180.06 1qsm n LEU 119 N -3.40 0.51 0.00 2.94 4.77 -0.80 -4.92 117.00 116.10 1qsm n LEU 119 Ca 0.00 0.33 0.00 0.00 -0.03 0.00 0.00 56.01 56.31 1qsm n LEU 119 Cb 0.44 -0.31 0.00 0.00 -2.33 0.00 0.00 43.42 41.22 1qsm n LEU 119 CO 0.34 -0.03 0.00 0.61 -1.33 0.00 0.00 177.39 176.98 1qsm n GLY 120 N 1.41 0.48 2.47 -0.72 0.00 -0.94 -4.97 105.19 102.91 1qsm n GLY 120 Ca 0.05 -0.80 -0.20 0.00 0.00 0.00 0.00 46.02 45.07 1qsm n GLY 120 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1qsm n THR 121 N -2.87 1.01 0.32 2.61 -2.24 -0.73 -4.70 114.28 107.68 1qsm n THR 121 Ca 0.00 -4.74 0.19 0.00 -2.27 0.00 0.00 64.05 57.24 1qsm n THR 121 Cb 0.00 -0.54 1.08 0.00 -2.10 0.00 0.00 70.33 68.77 1qsm n THR 121 CO 0.00 0.00 0.00 1.55 -0.57 0.00 0.00 175.07 176.05 1qsm h PRO 122 N 2.97 0.00 -5.92 -0.78 0.13 -1.82 -3.39 132.00 123.19 1qsm h PRO 122 Ca 0.10 0.00 -0.43 0.00 -0.87 0.00 0.00 66.00 64.80 1qsm h PRO 122 Cb 0.85 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 31.93 1qsm h PRO 122 CO 0.61 0.00 1.08 0.45 -0.23 0.00 0.00 178.00 179.91 1qsm s SER 123 N -5.60 5.44 -0.07 1.44 0.15 -1.26 -4.85 113.70 108.95 1qsm s SER 123 Ca -0.05 -0.36 -0.02 0.00 0.70 0.00 0.00 55.95 56.22 1qsm s SER 123 Cb 0.14 -2.55 -0.04 0.00 -1.71 0.00 0.00 66.02 61.86 1qsm s SER 123 CO 0.47 -2.38 0.04 -0.69 1.20 0.00 0.00 173.24 171.88 1qsm s VAL 124 N 8.71 4.58 0.25 4.45 1.01 -1.26 -1.72 120.40 136.41 1qsm s VAL 124 Ca 0.63 -0.22 -0.09 0.00 0.00 0.00 0.00 61.98 62.30 1qsm s VAL 124 Cb -0.08 -2.98 -0.01 0.00 0.00 0.00 0.00 36.38 33.31 1qsm s VAL 124 CO 0.08 0.55 0.40 -0.72 0.00 0.00 0.00 175.10 175.41 1qsm s TYR 125 N -0.98 0.64 0.08 5.22 -0.85 -0.58 -4.97 117.35 115.92 1qsm s TYR 125 Ca 0.16 -0.95 -0.26 0.00 -0.52 0.00 0.00 57.07 55.49 1qsm s TYR 125 Cb -0.12 -0.01 0.09 0.00 0.38 0.00 0.00 41.96 42.30 1qsm s TYR 125 CO 0.05 -0.94 1.14 1.67 -1.52 0.00 0.00 175.55 175.95 1qsm s TRP 126 N -3.89 -0.00 0.07 -3.49 -2.14 -1.26 -1.65 118.94 106.58 1qsm s TRP 126 Ca 0.27 -0.24 -0.03 0.00 2.66 0.00 0.00 56.10 58.75 1qsm s TRP 126 Cb 0.01 0.62 -0.03 0.00 -3.10 0.00 0.00 33.47 30.97 1qsm s TRP 126 CO 0.11 -0.60 0.05 0.00 -2.66 0.00 0.00 176.95 173.85 1qsm s THR 128 N -3.92 0.09 0.33 0.00 -1.32 -1.26 -5.07 115.64 104.50 1qsm s THR 128 Ca 0.09 -1.60 -0.28 0.00 -1.21 0.00 0.00 61.69 58.69 1qsm s THR 128 Cb 0.07 -1.87 -0.09 0.00 -1.51 0.00 0.00 72.50 69.10 1qsm s THR 128 CO -0.09 -0.43 1.18 -0.62 -2.21 0.00 0.00 174.62 172.46 1qsm s ASP 129 N -2.99 6.91 0.43 8.08 2.15 -1.26 -4.92 116.67 125.07 1qsm s ASP 129 Ca 0.18 2.41 0.13 0.00 0.43 0.00 0.00 52.55 55.71 1qsm s ASP 129 Cb 0.05 -2.63 1.00 0.00 -0.30 0.00 0.00 42.92 41.05 1qsm s ASP 129 CO -0.01 -0.41 1.97 1.05 -0.17 0.00 0.00 175.17 177.61 1qsm h GLU 130 N 3.35 0.43 0.00 4.34 4.11 -2.06 -1.66 114.58 123.08 1qsm h GLU 130 Ca -0.48 -0.03 0.00 0.00 0.07 0.00 0.00 59.36 58.92 1qsm h GLU 130 Cb 1.22 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 30.37 1qsm h GLU 130 CO 0.65 0.29 0.00 -1.13 0.07 0.00 0.00 179.01 178.89 1qsm n SER 131 N -4.47 0.00 -4.36 3.06 3.41 -1.26 -4.52 113.62 105.48 1qsm n SER 131 Ca 0.10 -0.60 -0.43 0.00 -0.26 0.00 0.00 58.87 57.68 1qsm n SER 131 Cb 0.37 -0.13 0.00 0.00 -0.26 0.00 0.00 64.21 64.20 1qsm n SER 131 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 1qsm n ASN 132 N -1.13 4.89 0.11 4.04 2.85 -0.63 -4.75 115.26 120.64 1qsm n ASN 132 Ca 0.19 -2.94 -0.03 0.00 -0.11 0.00 0.00 54.58 51.69 1qsm n ASN 132 Cb 0.17 -1.66 0.06 0.00 1.24 0.00 0.00 39.78 39.59 1qsm n ASN 132 CO 0.00 0.00 0.00 0.45 -2.11 0.00 0.00 177.26 175.60 1qsm h HIS 133 N 7.05 0.00 0.26 1.20 3.86 -1.86 -2.62 115.15 123.04 1qsm h HIS 133 Ca 0.42 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.62 1qsm h HIS 133 Cb 0.82 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 29.28 1qsm h HIS 133 CO 1.32 0.75 -0.15 -0.09 0.86 0.00 0.00 177.93 180.62 1qsm h ARG 134 N 0.00 -0.37 -0.53 2.45 2.43 -1.99 -1.88 114.38 114.49 1qsm h ARG 134 Ca -0.01 0.03 -0.03 0.00 -0.81 0.00 0.00 59.98 59.16 1qsm h ARG 134 Cb 1.36 0.09 -0.02 0.00 -0.42 0.00 0.00 29.97 30.97 1qsm h ARG 134 CO 0.10 -0.25 0.21 0.00 -1.51 0.00 0.00 179.97 178.52 1qsm h ALA 135 N 0.34 0.69 0.00 2.80 0.00 -1.97 -2.76 119.26 118.36 1qsm h ALA 135 Ca -0.03 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1qsm h ALA 135 Cb 0.32 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.90 1qsm h ALA 135 CO 0.03 0.30 0.00 1.96 0.00 0.00 0.00 179.25 181.54 1qsm h GLN 136 N 0.72 0.00 -0.28 0.00 4.20 -1.21 -0.96 115.11 117.57 1qsm h GLN 136 Ca 0.18 0.00 -0.07 0.00 0.06 0.00 0.00 58.65 58.82 1qsm h GLN 136 Cb 0.20 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 27.97 1qsm h GLN 136 CO -0.01 0.00 -0.10 -0.07 -0.67 0.00 0.00 178.83 177.97 1qsm h LEU 137 N 0.00 0.45 0.17 1.46 -0.00 -1.03 -2.33 115.31 114.02 1qsm h LEU 137 Ca 0.00 -0.11 -0.33 0.00 -0.00 0.00 0.00 57.88 57.44 1qsm h LEU 137 Cb 0.11 -0.12 0.01 0.00 -0.00 0.00 0.00 40.66 40.66 1qsm h LEU 137 CO 0.00 0.60 -1.63 0.25 -0.00 0.00 0.00 178.44 177.66 1qsm h LEU 138 N 0.44 0.55 -0.87 1.67 5.85 -1.34 -3.39 115.31 118.23 1qsm h LEU 138 Ca 0.09 -0.76 0.00 0.00 0.84 0.00 0.00 57.88 58.05 1qsm h LEU 138 Cb 0.45 -0.18 -0.04 0.00 0.37 0.00 0.00 40.66 41.26 1qsm h LEU 138 CO 0.02 1.63 0.56 1.88 -0.34 0.00 0.00 178.44 182.20 1qsm h TYR 139 N 0.10 1.11 0.00 1.25 0.99 -1.16 -2.37 116.97 116.88 1qsm h TYR 139 Ca -0.29 0.02 0.00 0.00 2.00 0.00 0.00 58.73 60.45 1qsm h TYR 139 Cb 2.07 -0.37 0.00 0.00 1.00 0.00 0.00 36.73 39.43 1qsm h TYR 139 CO 0.09 0.71 0.00 1.33 -0.00 0.00 0.00 178.16 180.29 1qsm n VAL 140 N -4.46 0.49 -0.08 -2.88 0.24 -0.89 -0.55 118.33 110.20 1qsm n VAL 140 Ca 0.09 0.12 -0.11 0.00 -2.04 0.00 0.00 64.34 62.40 1qsm n VAL 140 Cb 0.03 -0.82 -0.15 0.00 -1.47 0.00 0.00 33.84 31.43 1qsm n VAL 140 CO 0.00 0.00 0.00 0.29 -2.14 0.00 0.00 176.83 174.98 1qsm n LYS 141 N -1.32 0.68 -0.00 7.34 5.02 -0.91 -4.47 118.16 124.50 1qsm n LYS 141 Ca 0.08 0.09 0.08 0.00 -2.02 0.00 0.00 58.31 56.54 1qsm n LYS 141 Cb 0.16 -1.59 -0.10 0.00 -0.02 0.00 0.00 35.03 33.48 1qsm n LYS 141 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 1qsm n VAL 142 N -2.90 0.00 -2.55 -0.18 0.24 -1.11 -5.05 118.33 106.78 1qsm n VAL 142 Ca -0.31 -0.13 0.00 0.00 -2.04 0.00 0.00 64.34 61.87 1qsm n VAL 142 Cb 1.11 0.95 0.00 0.00 -1.47 0.00 0.00 33.84 34.43 1qsm n VAL 142 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1qsm n GLY 143 N 1.40 3.19 3.04 7.63 0.00 0.29 -5.09 105.19 115.64 1qsm n GLY 143 Ca 0.03 -0.99 -0.11 0.00 0.00 0.00 0.00 46.02 44.94 1qsm n GLY 143 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 1qsm s TYR 144 N -4.06 0.00 -0.17 1.61 -0.85 -1.26 -4.29 117.35 108.33 1qsm s TYR 144 Ca 0.00 -0.00 -0.29 0.00 -0.52 0.00 0.00 57.07 56.26 1qsm s TYR 144 Cb 0.00 -0.03 -0.03 0.00 0.38 0.00 0.00 41.96 42.28 1qsm s TYR 144 CO 0.00 -0.18 1.51 0.21 -1.52 0.00 0.00 175.55 175.57 1qsm s LYS 145 N -0.79 4.03 0.24 -3.49 2.20 -1.26 -4.99 119.74 115.68 1qsm s LYS 145 Ca -0.09 1.78 -0.30 0.00 -0.36 0.00 0.00 55.97 57.01 1qsm s LYS 145 Cb -0.05 -3.94 -0.09 0.00 -1.51 0.00 0.00 37.83 32.24 1qsm s LYS 145 CO 0.01 -1.00 1.12 0.00 -0.36 0.00 0.00 175.35 175.11 1qsm s ALA 146 N 4.37 3.41 -0.29 3.13 0.00 -1.26 -4.92 121.76 126.20 1qsm s ALA 146 Ca 0.67 0.89 -0.06 0.00 0.00 0.00 0.00 51.96 53.46 1qsm s ALA 146 Cb -0.26 -3.35 -0.21 0.00 0.00 0.00 0.00 23.12 19.30 1qsm s ALA 146 CO 0.25 -0.22 3.24 -0.35 0.00 0.00 0.00 175.76 178.69 1qsm n PRO 147 N 1.70 2.13 -4.34 0.00 -0.04 -1.26 -4.87 135.00 128.32 1qsm n PRO 147 Ca 0.01 -1.14 -0.24 0.00 -0.04 0.00 0.00 63.50 62.09 1qsm n PRO 147 Cb 0.45 -2.11 -0.08 0.00 -0.04 0.00 0.00 33.50 31.72 1qsm n PRO 147 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 1qsm s LYS 148 N 1.42 2.08 -0.09 0.54 1.02 -1.26 -5.14 119.74 118.31 1qsm s LYS 148 Ca 0.62 -1.67 0.04 0.00 0.02 0.00 0.00 55.97 54.97 1qsm s LYS 148 Cb 0.27 -1.96 0.00 0.00 -0.52 0.00 0.00 37.83 35.62 1qsm s LYS 148 CO -0.01 0.22 -0.21 0.42 -0.92 0.00 0.00 175.35 174.85 1qsm s ILE 149 N -2.47 1.82 -0.08 2.17 -1.09 -1.26 -5.12 121.20 115.16 1qsm s ILE 149 Ca 0.33 -0.88 -0.17 0.00 -2.23 0.00 0.00 60.65 57.71 1qsm s ILE 149 Cb -0.02 -1.58 -0.05 0.00 -1.58 0.00 0.00 42.46 39.23 1qsm s ILE 149 CO 0.19 0.51 0.45 -0.76 -1.23 0.00 0.00 174.94 174.09 1qsm s LEU 150 N 0.42 4.34 -0.06 2.97 1.02 -1.26 -5.08 118.68 121.04 1qsm s LEU 150 Ca -0.18 0.85 0.06 0.00 0.02 0.00 0.00 54.13 54.88 1qsm s LEU 150 Cb -0.17 -2.65 -0.01 0.00 0.02 0.00 0.00 46.19 43.38 1qsm s LEU 150 CO 0.08 0.11 -0.23 -0.31 0.02 0.00 0.00 176.35 176.01 1qsm s TYR 151 N 0.08 2.25 0.24 0.29 1.51 -1.26 -5.14 117.35 115.32 1qsm s TYR 151 Ca 0.25 -0.67 0.11 0.00 -1.01 0.00 0.00 57.07 55.74 1qsm s TYR 151 Cb -0.16 -1.49 -0.05 0.00 -0.11 0.00 0.00 41.96 40.16 1qsm s TYR 151 CO 0.11 -0.21 -0.14 0.15 -1.11 0.00 0.00 175.55 174.35 1qsm s LYS 152 N -0.10 1.86 0.36 -0.62 1.02 -1.26 -5.11 119.74 115.89 1qsm s LYS 152 Ca -0.04 -1.53 -0.27 0.00 0.02 0.00 0.00 55.97 54.15 1qsm s LYS 152 Cb -0.13 -1.96 -0.09 0.00 -0.52 0.00 0.00 37.83 35.13 1qsm s LYS 152 CO 0.03 0.38 1.24 0.50 -0.92 0.00 0.00 175.35 176.58 1qsm s ARG 153 N -3.21 4.24 -0.04 1.68 3.52 -1.26 -4.90 118.95 118.98 1qsm s ARG 153 Ca 0.27 2.04 -0.33 0.00 -0.13 0.00 0.00 55.73 57.58 1qsm s ARG 153 Cb -0.07 -2.92 -0.11 0.00 -1.56 0.00 0.00 34.95 30.30 1qsm s ARG 153 CO 0.15 -0.22 1.90 1.63 -0.81 0.00 0.00 175.30 177.94 1qsm n LYS 154 N 0.52 2.39 -0.08 5.12 5.02 -1.26 -1.16 118.16 128.72 1qsm n LYS 154 Ca 0.02 0.88 0.00 0.00 -2.02 0.00 0.00 58.31 57.18 1qsm n LYS 154 Cb 0.44 -2.75 0.00 0.00 -0.02 0.00 0.00 35.03 32.69 1qsm n LYS 154 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1qsm n GLY 155 N 4.42 0.51 0.00 0.72 0.00 -1.26 -5.36 105.19 104.22 1qsm n GLY 155 Ca 0.22 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.24 1qsm n GLY 155 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60