#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jkt s ILE 2 N 0.00 4.70 -0.05 1.12 1.01 0.21 -2.00 121.20 126.19 2jkt s ILE 2 Ca 0.00 1.97 -0.19 0.00 0.00 0.00 0.00 60.65 62.43 2jkt s ILE 2 Cb 0.00 -4.28 -0.14 0.00 0.01 0.00 0.00 42.46 38.05 2jkt s ILE 2 CO 0.00 -0.17 0.79 0.03 0.00 0.00 0.00 174.94 175.60 2jkt h ARG 3 N 7.48 -0.25 -4.38 2.79 2.47 -0.54 -3.40 114.38 118.54 2jkt h ARG 3 Ca -0.20 0.02 -0.33 0.00 -1.26 0.00 0.00 59.98 58.21 2jkt h ARG 3 Cb 1.06 0.06 -0.10 0.00 -1.65 0.00 0.00 29.97 29.34 2jkt h ARG 3 CO 0.97 0.12 -0.30 -0.59 0.56 0.00 0.00 179.97 180.72 2jkt s PHE 4 N -3.32 1.28 -0.06 3.04 -0.12 -1.22 -0.62 117.98 116.96 2jkt s PHE 4 Ca -0.11 -1.41 -0.02 0.00 -0.05 0.00 0.00 56.93 55.34 2jkt s PHE 4 Cb 0.00 -0.30 0.03 0.00 -0.63 0.00 0.00 43.02 42.12 2jkt s PHE 4 CO 0.42 -1.03 0.03 0.42 -0.05 0.00 0.00 175.22 175.01 2jkt s ILE 5 N -3.23 0.14 0.21 -4.49 1.01 -0.02 -1.18 121.20 113.64 2jkt s ILE 5 Ca 0.34 0.23 0.07 0.00 0.00 0.00 0.00 60.65 61.30 2jkt s ILE 5 Cb 0.01 -0.37 -0.04 0.00 0.01 0.00 0.00 42.46 42.06 2jkt s ILE 5 CO 0.22 0.19 0.06 -0.76 0.00 0.00 0.00 174.94 174.65 2jkt s LEU 6 N 2.07 3.46 -0.43 2.97 1.02 -0.41 -2.62 118.68 124.73 2jkt s LEU 6 Ca 0.05 -0.39 0.05 0.00 0.02 0.00 0.00 54.13 53.86 2jkt s LEU 6 Cb -0.12 -2.05 0.18 0.00 0.02 0.00 0.00 46.19 44.22 2jkt s LEU 6 CO -0.04 0.04 0.45 -0.38 0.02 0.00 0.00 176.35 176.43 2jkt n ILE 7 N -0.57 -0.91 -4.09 -0.59 5.41 -0.82 -1.80 119.36 115.99 2jkt n ILE 7 Ca -0.08 -2.90 -0.22 0.00 1.00 0.00 0.00 62.75 60.54 2jkt n ILE 7 Cb 0.57 -1.04 -0.05 0.00 -0.71 0.00 0.00 39.64 38.41 2jkt n ILE 7 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 2jkt s GLN 8 N 0.16 2.75 0.60 0.38 -2.07 -1.04 -1.15 119.66 119.29 2jkt s GLN 8 Ca 0.32 -1.19 0.02 0.00 -1.82 0.00 0.00 55.36 52.70 2jkt s GLN 8 Cb 0.04 -2.46 0.11 0.00 -1.09 0.00 0.00 33.01 29.62 2jkt s GLN 8 CO -0.16 0.32 0.82 0.27 -1.32 0.00 0.00 175.29 175.22 2jkt n ASN 9 N -1.16 1.38 0.19 12.60 6.94 -1.09 -0.11 115.26 134.01 2jkt n ASN 9 Ca -0.06 -2.10 0.17 0.00 -0.02 0.00 0.00 54.58 52.57 2jkt n ASN 9 Cb 0.59 -0.51 0.81 0.00 -2.36 0.00 0.00 39.78 38.31 2jkt n ASN 9 CO 0.00 0.00 0.00 0.03 -1.03 0.00 0.00 177.26 176.26 2jkt h ARG 10 N 0.00 0.00 -0.01 -3.83 3.08 -1.75 0.60 114.38 112.47 2jkt h ARG 10 Ca -0.27 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.78 2jkt h ARG 10 Cb 1.07 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.12 2jkt h ARG 10 CO 0.32 0.00 -0.26 0.00 -1.07 0.00 0.00 179.97 178.96 2jkt n ALA 11 N -2.37 3.09 -0.76 0.04 0.00 -1.26 -4.94 120.51 114.31 2jkt n ALA 11 Ca 0.02 -0.41 0.00 0.00 0.00 0.00 0.00 53.44 53.05 2jkt n ALA 11 Cb 0.33 -1.12 0.00 0.00 0.00 0.00 0.00 19.45 18.66 2jkt n ALA 11 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2jkt n GLY 12 N 1.34 0.56 3.60 0.00 0.00 0.21 -5.01 105.19 105.89 2jkt n GLY 12 Ca 0.12 -0.60 -0.43 0.00 0.00 0.00 0.00 46.02 45.11 2jkt n GLY 12 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2jkt s LYS 13 N -1.16 3.52 0.34 1.61 -0.14 -1.26 -4.77 119.74 117.89 2jkt s LYS 13 Ca 0.00 0.92 -0.29 0.00 -1.36 0.00 0.00 55.97 55.24 2jkt s LYS 13 Cb 0.00 -4.05 -0.11 0.00 -1.68 0.00 0.00 37.83 31.99 2jkt s LYS 13 CO 0.00 -1.63 1.55 2.41 -0.76 0.00 0.00 175.35 176.91 2jkt n THR 14 N 7.09 1.57 -0.12 2.17 -1.04 -1.26 -2.68 114.28 120.01 2jkt n THR 14 Ca 0.17 -0.39 0.00 0.00 -2.04 0.00 0.00 64.05 61.78 2jkt n THR 14 Cb 0.48 -2.00 0.00 0.00 -1.82 0.00 0.00 70.33 66.99 2jkt n THR 14 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 2jkt n ARG 15 N 1.20 2.04 -3.66 -2.82 1.74 -0.30 -4.95 116.66 109.92 2jkt n ARG 15 Ca 0.04 -0.03 -0.14 0.00 -0.77 0.00 0.00 57.85 56.95 2jkt n ARG 15 Cb 0.38 -0.28 -0.08 0.00 -1.02 0.00 0.00 32.46 31.47 2jkt n ARG 15 CO 0.00 0.00 0.00 -1.17 -1.52 0.00 0.00 177.63 174.94 2jkt s LEU 16 N -0.60 -0.36 -0.46 0.55 2.96 -1.20 -4.87 118.68 114.70 2jkt s LEU 16 Ca 0.00 1.18 0.06 0.00 -0.22 0.00 0.00 54.13 55.15 2jkt s LEU 16 Cb 0.00 2.13 0.18 0.00 0.50 0.00 0.00 46.19 49.00 2jkt s LEU 16 CO 0.00 -0.25 0.58 0.00 -1.32 0.00 0.00 176.35 175.36 2jkt s ALA 17 N 0.17 -1.05 -0.44 5.97 0.00 -1.26 -1.95 121.76 123.20 2jkt s ALA 17 Ca -0.01 -0.94 -0.27 0.00 0.00 0.00 0.00 51.96 50.74 2jkt s ALA 17 Cb -0.04 -2.36 0.02 0.00 0.00 0.00 0.00 23.12 20.75 2jkt s ALA 17 CO 0.02 -2.16 1.00 0.21 0.00 0.00 0.00 175.76 174.82 2jkt s LYS 18 N 0.82 3.69 0.08 0.00 2.47 -1.08 -4.97 119.74 120.74 2jkt s LYS 18 Ca 0.28 0.42 -0.08 0.00 -1.56 0.00 0.00 55.97 55.03 2jkt s LYS 18 Cb -0.01 -3.88 -0.05 0.00 -1.46 0.00 0.00 37.83 32.42 2jkt s LYS 18 CO -0.09 -1.20 0.37 -1.58 0.16 0.00 0.00 175.35 173.01 2jkt s TRP 19 N 3.90 3.56 -0.09 4.03 0.52 -1.26 -0.84 118.94 128.76 2jkt s TRP 19 Ca 0.41 0.69 0.14 0.00 0.02 0.00 0.00 56.10 57.36 2jkt s TRP 19 Cb -0.10 -2.09 0.21 0.00 -1.15 0.00 0.00 33.47 30.35 2jkt s TRP 19 CO 0.26 0.52 1.11 0.66 0.02 0.00 0.00 176.95 179.52 2jkt n TYR 20 N 0.79 0.00 -3.66 -1.98 4.02 0.21 -4.99 117.16 111.55 2jkt n TYR 20 Ca -0.08 -0.74 -0.15 0.00 -0.01 0.00 0.00 57.90 56.93 2jkt n TYR 20 Cb 0.52 -0.12 -0.07 0.00 -0.02 0.00 0.00 39.34 39.65 2jkt n TYR 20 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 2jkt s MET 21 N -2.12 0.84 -0.20 -0.72 0.23 -1.25 -4.79 119.30 111.29 2jkt s MET 21 Ca 0.23 -0.06 -0.29 0.00 -1.03 0.00 0.00 55.69 54.54 2jkt s MET 21 Cb 0.20 0.38 -0.03 0.00 -1.53 0.00 0.00 34.83 33.85 2jkt s MET 21 CO 0.02 -0.25 1.71 -0.65 -2.03 0.00 0.00 175.02 173.82 2jkt s GLN 22 N -1.45 3.76 0.07 3.16 -0.21 -1.26 -4.98 119.66 118.75 2jkt s GLN 22 Ca -0.12 1.79 0.07 0.00 0.02 0.00 0.00 55.36 57.13 2jkt s GLN 22 Cb -0.03 -4.08 -0.03 0.00 1.00 0.00 0.00 33.01 29.87 2jkt s GLN 22 CO 0.05 -1.35 -0.20 -0.06 -2.12 0.00 0.00 175.29 171.62 2jkt s PHE 23 N 5.45 1.68 0.93 0.91 2.99 -1.26 -5.14 117.98 123.54 2jkt s PHE 23 Ca 0.76 -0.40 -0.12 0.00 0.00 0.00 0.00 56.93 57.17 2jkt s PHE 23 Cb -0.27 -0.96 0.15 0.00 0.00 0.00 0.00 43.02 41.94 2jkt s PHE 23 CO 0.31 0.14 1.11 -0.51 -0.00 0.00 0.00 175.22 176.26 2jkt s ASP 24 N -1.58 3.27 0.13 1.36 1.01 -1.26 -4.82 116.67 114.78 2jkt s ASP 24 Ca 0.05 1.20 -0.13 0.00 0.71 0.00 0.00 52.55 54.38 2jkt s ASP 24 Cb -0.09 -1.85 -0.02 0.00 1.01 0.00 0.00 42.92 41.97 2jkt s ASP 24 CO 0.03 -2.73 1.54 0.44 0.21 0.00 0.00 175.17 174.66 2jkt h ASP 25 N -1.61 0.80 0.36 0.27 3.32 -2.01 0.61 116.42 118.16 2jkt h ASP 25 Ca -0.51 -0.36 -0.02 0.00 0.02 0.00 0.00 57.03 56.16 2jkt h ASP 25 Cb 1.31 -0.22 -0.00 0.00 0.22 0.00 0.00 39.33 40.64 2jkt h ASP 25 CO 0.58 0.97 -0.09 0.44 -1.72 0.00 0.00 179.24 179.42 2jkt h ASP 26 N 0.61 0.00 0.00 6.45 3.32 -2.00 -0.67 116.42 124.14 2jkt h ASP 26 Ca 0.11 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 57.16 2jkt h ASP 26 Cb 0.61 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.16 2jkt h ASP 26 CO 0.04 0.09 -0.00 -0.33 -1.72 0.00 0.00 179.24 177.32 2jkt h GLU 27 N 0.00 -0.00 -0.61 3.56 5.08 -1.82 -3.15 114.58 117.63 2jkt h GLU 27 Ca -0.00 0.00 0.18 0.00 -1.00 0.00 0.00 59.36 58.54 2jkt h GLU 27 Cb 0.30 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.52 2jkt h GLU 27 CO 0.01 0.88 0.49 -0.22 -1.00 0.00 0.00 179.01 179.17 2jkt h LYS 28 N -0.92 0.00 0.06 2.33 1.63 -0.22 0.25 116.57 119.69 2jkt h LYS 28 Ca -0.00 0.00 -0.00 0.00 -0.85 0.00 0.00 60.65 59.80 2jkt h LYS 28 Cb 0.88 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.51 2jkt h LYS 28 CO 0.00 0.00 -0.03 0.37 -3.45 0.00 0.00 179.45 176.34 2jkt h GLN 29 N 0.00 -0.07 -1.01 1.90 5.75 -1.24 -2.67 115.11 117.77 2jkt h GLN 29 Ca 0.29 0.00 0.23 0.00 -0.15 0.00 0.00 58.65 59.02 2jkt h GLN 29 Cb 1.27 0.02 -0.12 0.00 1.07 0.00 0.00 27.48 29.72 2jkt h GLN 29 CO -0.00 -0.05 0.60 -0.22 -2.65 0.00 0.00 178.83 176.51 2jkt h LYS 30 N -0.50 0.62 -0.69 1.69 3.64 -1.44 0.13 116.57 120.02 2jkt h LYS 30 Ca -0.01 -0.04 0.07 0.00 -1.27 0.00 0.00 60.65 59.41 2jkt h LYS 30 Cb 0.06 -0.14 -0.06 0.00 -0.41 0.00 0.00 32.23 31.68 2jkt h LYS 30 CO 0.01 0.41 0.37 1.25 -2.27 0.00 0.00 179.45 179.22 2jkt h LEU 31 N 0.64 0.53 -0.31 5.20 5.85 -0.59 -0.03 115.31 126.59 2jkt h LEU 31 Ca 0.62 0.04 -0.19 0.00 0.84 0.00 0.00 57.88 59.19 2jkt h LEU 31 Cb 1.13 -0.06 0.00 0.00 0.37 0.00 0.00 40.66 42.10 2jkt h LEU 31 CO -0.43 0.33 -0.57 0.40 -0.34 0.00 0.00 178.44 177.82 2jkt h ILE 32 N 0.66 1.28 -0.50 4.05 2.04 -0.42 -2.27 117.51 122.35 2jkt h ILE 32 Ca 0.32 -1.76 0.02 0.00 1.00 0.00 0.00 64.86 64.44 2jkt h ILE 32 Cb 0.25 1.68 -0.03 0.00 -0.74 0.00 0.00 36.82 37.98 2jkt h ILE 32 CO -0.21 0.57 0.31 -0.33 0.00 0.00 0.00 178.15 178.48 2jkt h GLU 33 N 0.63 0.59 0.08 2.37 5.08 -0.64 -2.56 114.58 120.14 2jkt h GLU 33 Ca 0.01 -0.04 -0.00 0.00 -1.00 0.00 0.00 59.36 58.33 2jkt h GLU 33 Cb 1.18 -0.13 0.00 0.00 0.50 0.00 0.00 28.75 30.30 2jkt h GLU 33 CO 0.12 0.39 -0.04 0.93 -1.00 0.00 0.00 179.01 179.42 2jkt h GLU 34 N 0.61 -0.10 -0.26 2.33 5.08 -0.95 -0.07 114.58 121.21 2jkt h GLU 34 Ca 0.20 0.01 0.08 0.00 -1.00 0.00 0.00 59.36 58.64 2jkt h GLU 34 Cb 0.01 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.27 2jkt h GLU 34 CO -0.08 0.05 0.40 0.28 -1.00 0.00 0.00 179.01 178.65 2jkt h VAL 35 N -0.24 0.26 0.05 3.13 2.07 -1.24 -0.44 116.25 119.84 2jkt h VAL 35 Ca -0.01 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.51 2jkt h VAL 35 Cb 0.20 0.66 0.00 0.00 -1.52 0.00 0.00 31.29 30.63 2jkt h VAL 35 CO 0.02 0.00 -0.02 -0.74 0.02 0.00 0.00 177.57 176.84 2jkt h HIS 36 N 0.00 -0.06 0.00 1.57 -0.00 -0.90 -2.68 115.15 113.09 2jkt h HIS 36 Ca 0.13 -0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.49 2jkt h HIS 36 Cb 0.92 0.02 0.00 0.00 -0.00 0.00 0.00 27.41 28.35 2jkt h HIS 36 CO 0.00 0.22 0.34 0.00 -0.00 0.00 0.00 177.93 178.49 2jkt h ALA 37 N -0.73 1.25 0.00 5.26 0.00 0.59 -1.98 119.26 123.66 2jkt h ALA 37 Ca -0.01 0.00 -0.27 0.00 0.00 0.00 0.00 54.91 54.64 2jkt h ALA 37 Cb 0.31 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.06 2jkt h ALA 37 CO 0.01 -0.25 -1.82 0.28 0.00 0.00 0.00 179.25 177.47 2jkt n VAL 38 N -2.18 1.26 0.11 0.00 0.31 -0.75 -4.51 118.33 112.56 2jkt n VAL 38 Ca -0.01 -0.17 -0.02 0.00 -0.01 0.00 0.00 64.34 64.13 2jkt n VAL 38 Cb 0.37 -1.90 0.07 0.00 -0.91 0.00 0.00 33.84 31.46 2jkt n VAL 38 CO 0.00 0.00 0.00 0.58 -1.32 0.00 0.00 176.83 176.09 2jkt h VAL 39 N -0.78 1.45 0.00 2.52 2.07 -1.24 -3.28 116.25 117.00 2jkt h VAL 39 Ca -0.40 -2.56 -0.10 0.00 0.82 0.00 0.00 66.70 64.46 2jkt h VAL 39 Cb 1.29 2.41 -0.01 0.00 -1.52 0.00 0.00 31.29 33.46 2jkt h VAL 39 CO -0.24 0.72 -0.45 0.00 0.02 0.00 0.00 177.57 177.61 2jkt h THR 40 N 0.00 0.84 -0.00 2.57 1.03 -1.59 -3.21 112.91 112.55 2jkt h THR 40 Ca -0.01 -1.98 0.00 0.00 -0.01 0.00 0.00 66.41 64.41 2jkt h THR 40 Cb 1.35 2.27 0.00 0.00 -1.07 0.00 0.00 68.15 70.70 2jkt h THR 40 CO 0.09 0.44 -0.14 0.55 -0.01 0.00 0.00 175.52 176.46 2jkt n VAL 41 N -3.30 0.00 -3.30 0.00 3.14 -1.24 -4.89 118.33 108.76 2jkt n VAL 41 Ca 0.01 -0.04 -0.38 0.00 -2.96 0.00 0.00 64.34 60.97 2jkt n VAL 41 Cb 0.66 -0.15 -0.06 0.00 -1.06 0.00 0.00 33.84 33.24 2jkt n VAL 41 CO 0.00 0.00 0.00 -0.13 -6.46 0.00 0.00 176.83 170.24 2jkt s ARG 42 N -2.66 4.27 -0.50 1.45 0.52 -1.21 -5.02 118.95 115.80 2jkt s ARG 42 Ca 0.23 0.56 0.03 0.00 -0.52 0.00 0.00 55.73 56.03 2jkt s ARG 42 Cb 0.19 -3.37 0.42 0.00 0.52 0.00 0.00 34.95 32.72 2jkt s ARG 42 CO 0.52 0.31 1.43 -0.40 0.02 0.00 0.00 175.30 177.17 2jkt n ASP 43 N 3.06 5.70 0.00 0.23 5.68 -1.26 -4.96 116.55 125.00 2jkt n ASP 43 Ca -0.08 -3.76 0.00 0.00 -0.50 0.00 0.00 54.79 50.45 2jkt n ASP 43 Cb 0.51 -0.61 0.00 0.00 -1.14 0.00 0.00 41.12 39.89 2jkt n ASP 43 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2jkt n ALA 44 N -0.62 0.00 0.24 2.12 0.00 -1.26 -4.24 120.51 116.75 2jkt n ALA 44 Ca 0.46 0.00 0.13 0.00 0.00 0.00 0.00 53.44 54.04 2jkt n ALA 44 Cb 0.67 0.00 0.49 0.00 0.00 0.00 0.00 19.45 20.61 2jkt n ALA 44 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.50 177.28 2jkt h LYS 45 N 0.00 0.00 0.00 0.00 3.64 -2.02 -3.43 116.57 114.76 2jkt h LYS 45 Ca 0.00 0.00 -0.14 0.00 -1.27 0.00 0.00 60.65 59.24 2jkt h LYS 45 Cb 0.00 0.00 0.05 0.00 -0.41 0.00 0.00 32.23 31.87 2jkt h LYS 45 CO 0.00 0.10 0.11 0.72 -2.27 0.00 0.00 179.45 178.11 2jkt n HIS 46 N -3.20 -3.78 -4.19 1.91 8.25 -1.26 -5.11 115.22 107.83 2jkt n HIS 46 Ca 0.01 -0.43 -0.23 0.00 -0.26 0.00 0.00 57.72 56.80 2jkt n HIS 46 Cb 0.41 -0.30 -0.07 0.00 1.12 0.00 0.00 29.99 31.15 2jkt n HIS 46 CO 0.00 0.00 0.00 -0.08 0.64 0.00 0.00 176.34 176.90 2jkt s THR 47 N -1.62 3.11 -1.00 1.59 -1.32 -1.26 -4.94 115.64 110.19 2jkt s THR 47 Ca 0.23 -1.80 0.00 0.00 -1.21 0.00 0.00 61.69 58.92 2jkt s THR 47 Cb -0.01 -2.92 0.00 0.00 -1.51 0.00 0.00 72.50 68.06 2jkt s THR 47 CO 0.16 -0.24 0.43 0.59 -2.21 0.00 0.00 174.62 173.35 2jkt n ASN 48 N -1.05 0.86 -3.95 8.08 5.03 -1.26 -4.76 115.26 118.21 2jkt n ASN 48 Ca -0.04 -1.71 -0.15 0.00 0.87 0.00 0.00 54.58 53.55 2jkt n ASN 48 Cb 0.61 -0.43 -0.14 0.00 -1.02 0.00 0.00 39.78 38.80 2jkt n ASN 48 CO 0.00 0.00 0.00 -0.36 -1.83 0.00 0.00 177.26 175.07 2jkt s PHE 49 N -1.00 0.41 -0.00 3.10 0.40 -1.26 -2.72 117.98 116.91 2jkt s PHE 49 Ca 0.00 -0.09 0.00 0.00 -0.60 0.00 0.00 56.93 56.24 2jkt s PHE 49 Cb 0.00 -0.26 0.00 0.00 0.51 0.00 0.00 43.02 43.27 2jkt s PHE 49 CO 0.00 -0.01 0.00 0.14 0.70 0.00 0.00 175.22 176.05 2jkt s VAL 50 N -0.14 0.01 0.29 -0.44 -7.23 -0.91 -4.97 120.40 107.02 2jkt s VAL 50 Ca 0.01 0.02 -0.30 0.00 -1.81 0.00 0.00 61.98 59.90 2jkt s VAL 50 Cb -0.02 -0.04 -0.13 0.00 0.56 0.00 0.00 36.38 36.76 2jkt s VAL 50 CO -0.00 0.02 1.36 -0.62 -0.31 0.00 0.00 175.10 175.55 2jkt n GLU 51 N 3.21 2.11 -3.38 4.82 1.02 -1.26 -0.42 120.64 126.74 2jkt n GLU 51 Ca -0.14 0.75 -0.12 0.00 -0.02 0.00 0.00 57.16 57.62 2jkt n GLU 51 Cb 0.59 -2.37 -0.09 0.00 -0.02 0.00 0.00 31.44 29.55 2jkt n GLU 51 CO 0.00 0.00 0.00 0.12 1.18 0.00 0.00 177.13 178.43 2jkt s PHE 52 N -0.53 -0.69 0.00 -0.32 5.36 -0.56 -4.78 117.98 116.46 2jkt s PHE 52 Ca 0.62 0.40 0.00 0.00 -0.96 0.00 0.00 56.93 56.99 2jkt s PHE 52 Cb -0.60 -0.19 0.00 0.00 -0.34 0.00 0.00 43.02 41.89 2jkt s PHE 52 CO 0.55 -0.80 0.00 0.54 -1.46 0.00 0.00 175.22 174.06 2jkt n ARG 53 N 5.34 0.00 0.00 10.12 1.74 -1.26 -1.20 116.66 131.40 2jkt n ARG 53 Ca -0.03 0.00 0.14 0.00 -0.77 0.00 0.00 57.85 57.19 2jkt n ARG 53 Cb 0.49 0.00 0.58 0.00 -1.02 0.00 0.00 32.46 32.51 2jkt n ARG 53 CO 0.00 0.00 0.00 0.27 -1.52 0.00 0.00 177.63 176.38 2jkt n ASN 54 N 1.10 0.13 -0.04 0.55 6.94 -1.26 -4.86 115.26 117.83 2jkt n ASN 54 Ca 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 54.58 54.74 2jkt n ASN 54 Cb 0.00 -0.30 0.00 0.00 -2.36 0.00 0.00 39.78 37.12 2jkt n ASN 54 CO 0.00 0.00 0.00 0.49 -1.03 0.00 0.00 177.26 176.72 2jkt n PHE 55 N -1.42 -0.05 -3.95 -2.53 3.01 -0.34 -4.57 117.46 107.62 2jkt n PHE 55 Ca 0.08 0.00 -0.08 0.00 1.01 0.00 0.00 57.45 58.46 2jkt n PHE 55 Cb 0.32 0.00 -0.09 0.00 -0.01 0.00 0.00 39.48 39.70 2jkt n PHE 55 CO 0.00 0.00 0.00 -1.59 1.01 0.00 0.00 176.76 176.18 2jkt s LYS 56 N 2.67 0.71 -0.23 -1.08 -2.85 -0.44 -1.49 119.74 117.02 2jkt s LYS 56 Ca 0.00 -1.00 -0.02 0.00 -1.00 0.00 0.00 55.97 53.95 2jkt s LYS 56 Cb 0.00 0.27 0.01 0.00 -2.06 0.00 0.00 37.83 36.06 2jkt s LYS 56 CO 0.00 -0.19 -0.08 0.42 0.10 0.00 0.00 175.35 175.61 2jkt s ILE 57 N -3.59 2.89 0.24 3.79 1.01 0.45 -0.68 121.20 125.32 2jkt s ILE 57 Ca 0.03 -0.85 -0.29 0.00 0.00 0.00 0.00 60.65 59.55 2jkt s ILE 57 Cb 0.05 -2.39 -0.09 0.00 0.01 0.00 0.00 42.46 40.04 2jkt s ILE 57 CO -0.09 0.32 0.92 -0.63 0.00 0.00 0.00 174.94 175.46 2jkt s ILE 58 N 1.37 4.12 -0.16 2.92 -1.09 -0.62 -2.14 121.20 125.60 2jkt s ILE 58 Ca 0.03 2.01 -0.28 0.00 -2.23 0.00 0.00 60.65 60.17 2jkt s ILE 58 Cb -0.15 -4.26 0.08 0.00 -1.58 0.00 0.00 42.46 36.55 2jkt s ILE 58 CO -0.06 0.45 0.75 -0.72 -1.23 0.00 0.00 174.94 174.13 2jkt s TYR 59 N -1.24 -0.67 -0.01 3.97 -0.85 -1.10 -0.72 117.35 116.72 2jkt s TYR 59 Ca 0.42 1.39 -0.02 0.00 -0.52 0.00 0.00 57.07 58.33 2jkt s TYR 59 Cb -0.25 0.36 0.00 0.00 0.38 0.00 0.00 41.96 42.45 2jkt s TYR 59 CO 0.30 -0.47 0.06 0.50 -1.52 0.00 0.00 175.55 174.42 2jkt s ARG 60 N -0.49 0.14 0.36 -3.49 3.52 -1.01 -4.76 118.95 113.22 2jkt s ARG 60 Ca -0.05 -0.06 -0.15 0.00 -0.13 0.00 0.00 55.73 55.35 2jkt s ARG 60 Cb -0.02 0.06 -0.09 0.00 -1.56 0.00 0.00 34.95 33.34 2jkt s ARG 60 CO 0.05 -0.02 0.77 0.50 -0.81 0.00 0.00 175.30 175.79 2jkt s ARG 61 N -0.31 3.97 -0.22 5.12 3.52 -1.26 -1.49 118.95 128.29 2jkt s ARG 61 Ca -0.04 0.68 -0.03 0.00 -0.13 0.00 0.00 55.73 56.21 2jkt s ARG 61 Cb -0.02 -2.38 0.12 0.00 -1.56 0.00 0.00 34.95 31.10 2jkt s ARG 61 CO 0.00 0.08 0.33 0.71 -0.81 0.00 0.00 175.30 175.61 2jkt s TYR 62 N -2.11 -0.64 0.00 5.12 1.51 0.18 -4.94 117.35 116.46 2jkt s TYR 62 Ca 0.55 0.71 0.00 0.00 -1.01 0.00 0.00 57.07 57.31 2jkt s TYR 62 Cb -0.10 -0.08 0.00 0.00 -0.11 0.00 0.00 41.96 41.67 2jkt s TYR 62 CO 0.20 -0.65 0.00 0.00 -1.11 0.00 0.00 175.55 174.00 2jkt n ALA 63 N 5.35 0.00 1.57 3.71 0.00 -1.26 -0.74 120.51 129.14 2jkt n ALA 63 Ca -0.05 0.00 0.03 0.00 0.00 0.00 0.00 53.44 53.43 2jkt n ALA 63 Cb 0.50 0.00 0.13 0.00 0.00 0.00 0.00 19.45 20.07 2jkt n ALA 63 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2jkt n GLY 64 N 0.00 -0.36 3.39 0.00 0.00 -1.26 -4.86 105.19 102.10 2jkt n GLY 64 Ca 0.00 -0.17 -0.35 0.00 0.00 0.00 0.00 46.02 45.51 2jkt n GLY 64 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2jkt s LEU 65 N -1.09 3.06 -0.17 0.99 1.43 0.08 -1.88 118.68 121.11 2jkt s LEU 65 Ca 0.13 -0.29 -0.22 0.00 -1.03 0.00 0.00 54.13 52.72 2jkt s LEU 65 Cb 0.06 -1.77 -0.03 0.00 0.03 0.00 0.00 46.19 44.49 2jkt s LEU 65 CO 0.09 0.04 0.67 -0.31 0.23 0.00 0.00 176.35 177.07 2jkt s TYR 66 N 1.11 3.43 -0.49 0.29 2.02 0.85 0.47 117.35 125.03 2jkt s TYR 66 Ca 0.02 1.04 -0.14 0.00 -0.37 0.00 0.00 57.07 57.62 2jkt s TYR 66 Cb -0.15 -2.82 0.10 0.00 -0.40 0.00 0.00 41.96 38.69 2jkt s TYR 66 CO 0.00 -0.12 0.40 -0.06 -1.57 0.00 0.00 175.55 174.20 2jkt s PHE 67 N 1.69 3.29 -0.02 2.71 0.40 -0.55 -2.51 117.98 122.98 2jkt s PHE 67 Ca 0.32 -1.28 -0.06 0.00 -0.60 0.00 0.00 56.93 55.30 2jkt s PHE 67 Cb -0.16 -3.39 -0.04 0.00 0.51 0.00 0.00 43.02 39.93 2jkt s PHE 67 CO 0.12 -0.91 0.23 0.00 0.70 0.00 0.00 175.22 175.36 2jkt s ILE 69 N -1.24 1.10 -0.21 0.00 1.01 0.10 -1.28 121.20 120.68 2jkt s ILE 69 Ca 0.25 -0.35 -0.16 0.00 0.00 0.00 0.00 60.65 60.39 2jkt s ILE 69 Cb -0.13 -1.09 -0.04 0.00 0.01 0.00 0.00 42.46 41.21 2jkt s ILE 69 CO 0.14 0.38 0.41 0.00 0.00 0.00 0.00 174.94 175.87 2jkt s VAL 71 N 1.46 0.73 0.57 0.00 -7.23 0.15 0.21 120.40 116.29 2jkt s VAL 71 Ca 0.19 -1.99 -0.20 0.00 -1.81 0.00 0.00 61.98 58.17 2jkt s VAL 71 Cb -0.15 -2.24 -0.04 0.00 0.56 0.00 0.00 36.38 34.51 2jkt s VAL 71 CO 0.08 -0.37 1.28 -1.81 -0.31 0.00 0.00 175.10 173.97 2jkt s ASP 72 N -3.22 5.20 0.27 4.85 1.01 -0.85 -1.33 116.67 122.60 2jkt s ASP 72 Ca 0.27 2.58 -0.02 0.00 0.71 0.00 0.00 52.55 56.09 2jkt s ASP 72 Cb 0.06 -2.62 0.37 0.00 1.01 0.00 0.00 42.92 41.74 2jkt s ASP 72 CO 0.06 -1.60 1.80 0.58 0.21 0.00 0.00 175.17 176.22 2jkt h VAL 73 N 1.14 1.23 0.00 -1.27 2.07 -1.88 -2.35 116.25 115.19 2jkt h VAL 73 Ca -0.51 -0.90 0.00 0.00 0.82 0.00 0.00 66.70 66.12 2jkt h VAL 73 Cb 1.30 0.76 0.00 0.00 -1.52 0.00 0.00 31.29 31.83 2jkt h VAL 73 CO 0.56 0.33 0.00 -0.46 0.02 0.00 0.00 177.57 178.02 2jkt n ASN 74 N -4.25 2.36 -4.91 0.57 0.23 -1.26 -4.88 115.26 103.12 2jkt n ASN 74 Ca 0.03 -1.96 -0.32 0.00 -0.53 0.00 0.00 54.58 51.81 2jkt n ASN 74 Cb 0.26 -0.49 -0.04 0.00 -2.08 0.00 0.00 39.78 37.42 2jkt n ASN 74 CO 0.00 0.00 0.00 -1.81 -0.93 0.00 0.00 177.26 174.52 2jkt s ASP 75 N 0.70 6.43 -0.65 0.53 1.01 -0.89 -5.04 116.67 118.77 2jkt s ASP 75 Ca 0.00 0.45 -0.26 0.00 0.71 0.00 0.00 52.55 53.44 2jkt s ASP 75 Cb 0.00 -2.03 -0.02 0.00 1.01 0.00 0.00 42.92 41.87 2jkt s ASP 75 CO 0.00 0.12 1.85 0.21 0.21 0.00 0.00 175.17 177.56 2jkt s ASN 76 N -2.40 5.29 0.19 0.27 3.84 -1.26 -4.92 114.94 115.96 2jkt s ASN 76 Ca 0.37 0.19 -0.12 0.00 0.21 0.00 0.00 52.86 53.52 2jkt s ASN 76 Cb -0.13 -2.53 0.22 0.00 -0.55 0.00 0.00 41.25 38.26 2jkt s ASN 76 CO 0.25 -2.40 1.72 0.78 -2.79 0.00 0.00 177.10 174.67 2jkt h ASN 77 N 14.39 0.03 -0.06 -4.21 4.21 -1.96 -1.52 115.58 126.46 2jkt h ASN 77 Ca -0.22 0.09 -0.12 0.00 1.21 0.00 0.00 56.30 57.26 2jkt h ASN 77 Cb 1.14 0.12 -0.01 0.00 -1.12 0.00 0.00 38.32 38.45 2jkt h ASN 77 CO 1.22 0.04 -0.35 -0.07 -1.29 0.00 0.00 177.43 176.98 2jkt h LEU 78 N 0.26 0.58 0.18 1.61 3.38 -1.99 -1.54 115.31 117.80 2jkt h LEU 78 Ca 0.27 -0.24 -0.01 0.00 0.09 0.00 0.00 57.88 57.99 2jkt h LEU 78 Cb 0.36 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 40.95 2jkt h LEU 78 CO -0.33 0.89 -0.10 0.00 0.09 0.00 0.00 178.44 178.98 2jkt h ALA 79 N 1.15 -0.26 0.00 1.53 0.00 -1.71 -2.81 119.26 117.16 2jkt h ALA 79 Ca 0.05 -0.05 -0.05 0.00 0.00 0.00 0.00 54.91 54.86 2jkt h ALA 79 Cb 0.83 0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.73 2jkt h ALA 79 CO 0.07 -0.65 -0.23 1.88 0.00 0.00 0.00 179.25 180.32 2jkt h TYR 80 N -0.26 0.00 0.00 0.00 -1.99 -1.32 -1.53 116.97 111.86 2jkt h TYR 80 Ca -0.02 0.00 -0.05 0.00 2.00 0.00 0.00 58.73 60.66 2jkt h TYR 80 Cb 0.21 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 38.93 2jkt h TYR 80 CO -0.07 0.23 -0.22 1.25 -0.00 0.00 0.00 178.16 179.35 2jkt h LEU 81 N 0.00 0.00 0.00 3.88 5.85 -1.13 -2.29 115.31 121.61 2jkt h LEU 81 Ca -0.00 0.00 -0.30 0.00 0.84 0.00 0.00 57.88 58.42 2jkt h LEU 81 Cb 0.71 0.00 -0.05 0.00 0.37 0.00 0.00 40.66 41.69 2jkt h LEU 81 CO 0.03 0.22 -2.03 -0.62 -0.34 0.00 0.00 178.44 175.70 2jkt n GLU 82 N -3.29 0.66 0.21 1.25 -0.58 -1.07 -3.18 120.64 114.64 2jkt n GLU 82 Ca 0.01 0.11 -0.16 0.00 -0.42 0.00 0.00 57.16 56.70 2jkt n GLU 82 Cb 0.48 -1.65 -0.09 0.00 -0.57 0.00 0.00 31.44 29.62 2jkt n GLU 82 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2jkt h ALA 83 N 1.11 -1.06 -1.00 0.62 0.00 -1.29 0.19 119.26 117.83 2jkt h ALA 83 Ca -0.38 -0.15 0.29 0.00 0.00 0.00 0.00 54.91 54.67 2jkt h ALA 83 Cb 2.02 0.75 -0.19 0.00 0.00 0.00 0.00 17.79 20.37 2jkt h ALA 83 CO 0.05 -1.12 0.06 0.82 0.00 0.00 0.00 179.25 179.06 2jkt h ILE 84 N -0.83 0.00 0.35 0.00 2.04 -1.55 -0.29 117.51 117.23 2jkt h ILE 84 Ca -0.04 -0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.80 2jkt h ILE 84 Cb 0.75 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.84 2jkt h ILE 84 CO -0.13 0.00 -0.17 -0.74 0.00 0.00 0.00 178.15 177.11 2jkt h HIS 85 N 0.00 -0.44 0.00 1.37 2.76 -1.34 -2.73 115.15 114.78 2jkt h HIS 85 Ca 0.62 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.78 2jkt h HIS 85 Cb 1.33 0.14 0.00 0.00 1.55 0.00 0.00 27.41 30.43 2jkt h HIS 85 CO -0.47 -0.10 0.00 -2.95 -1.30 0.00 0.00 177.93 173.10 2jkt h ASN 86 N -0.93 0.00 -0.19 3.26 -0.00 0.40 0.15 115.58 118.27 2jkt h ASN 86 Ca -0.05 0.00 -0.04 0.00 -0.00 0.00 0.00 56.30 56.21 2jkt h ASN 86 Cb 0.53 0.00 -0.01 0.00 -0.00 0.00 0.00 38.32 38.84 2jkt h ASN 86 CO 0.08 0.00 -0.03 0.15 -0.00 0.00 0.00 177.43 177.63 2jkt h PHE 87 N 0.00 0.40 -0.83 4.14 3.57 -1.00 -1.67 116.94 121.55 2jkt h PHE 87 Ca 0.00 -0.08 0.00 0.00 3.53 0.00 0.00 57.97 61.42 2jkt h PHE 87 Cb 0.19 -0.10 -0.04 0.00 2.79 0.00 0.00 35.95 38.79 2jkt h PHE 87 CO 0.00 0.59 0.52 0.28 -2.23 0.00 0.00 178.31 177.47 2jkt h VAL 88 N 0.09 1.23 0.00 1.41 2.07 -0.45 -1.98 116.25 118.62 2jkt h VAL 88 Ca 0.05 -0.46 -0.01 0.00 0.82 0.00 0.00 66.70 67.10 2jkt h VAL 88 Cb 0.45 0.04 -0.00 0.00 -1.52 0.00 0.00 31.29 30.26 2jkt h VAL 88 CO 0.02 0.23 -0.04 -0.33 0.02 0.00 0.00 177.57 177.46 2jkt h GLU 89 N 1.13 0.00 0.08 1.57 5.08 -1.04 -0.80 114.58 120.61 2jkt h GLU 89 Ca 0.30 0.00 -0.28 0.00 -1.00 0.00 0.00 59.36 58.38 2jkt h GLU 89 Cb -0.08 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.16 2jkt h GLU 89 CO -0.06 0.04 -1.37 0.28 -1.00 0.00 0.00 179.01 176.91 2jkt h VAL 90 N 0.00 1.32 -0.77 3.13 2.07 -0.60 -3.25 116.25 118.15 2jkt h VAL 90 Ca -0.00 -2.98 -0.03 0.00 0.82 0.00 0.00 66.70 64.50 2jkt h VAL 90 Cb 0.17 2.79 -0.03 0.00 -1.52 0.00 0.00 31.29 32.70 2jkt h VAL 90 CO 0.01 0.84 0.36 -0.07 0.02 0.00 0.00 177.57 178.72 2jkt h LEU 91 N 0.05 1.02 0.00 2.57 3.38 -0.68 -1.77 115.31 119.88 2jkt h LEU 91 Ca -0.17 -0.14 0.00 0.00 0.09 0.00 0.00 57.88 57.65 2jkt h LEU 91 Cb 1.95 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 42.44 2jkt h LEU 91 CO 0.16 0.88 0.00 -3.20 0.09 0.00 0.00 178.44 176.37 2jkt n ASN 92 N -4.36 0.00 -0.13 -0.43 4.05 -0.39 -1.41 115.26 112.59 2jkt n ASN 92 Ca 0.07 -0.34 -0.22 0.00 0.45 0.00 0.00 54.58 54.54 2jkt n ASN 92 Cb 0.15 -0.14 -0.11 0.00 1.23 0.00 0.00 39.78 40.90 2jkt n ASN 92 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 177.26 173.59 2jkt n GLU 93 N -1.14 0.63 0.28 1.20 -0.58 -0.89 -3.24 120.64 116.89 2jkt n GLU 93 Ca 0.13 0.20 -0.14 0.00 -0.42 0.00 0.00 57.16 56.92 2jkt n GLU 93 Cb 0.12 -1.52 -0.08 0.00 -0.57 0.00 0.00 31.44 29.39 2jkt n GLU 93 CO 0.00 0.00 0.00 -0.92 -0.48 0.00 0.00 177.13 175.73 2jkt h TYR 94 N -0.33 -0.66 0.00 -0.32 3.20 -1.11 -3.27 116.97 114.47 2jkt h TYR 94 Ca -0.61 -0.02 -0.05 0.00 3.14 0.00 0.00 58.73 61.19 2jkt h TYR 94 Cb 1.80 0.22 -0.01 0.00 1.54 0.00 0.00 36.73 40.29 2jkt h TYR 94 CO -0.01 -0.34 -0.28 0.74 -1.64 0.00 0.00 178.16 176.64 2jkt h PHE 95 N -0.99 0.00 -4.35 -3.82 -1.00 -1.49 -3.50 116.94 101.78 2jkt h PHE 95 Ca -0.07 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.71 2jkt h PHE 95 Cb 0.63 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.19 2jkt h PHE 95 CO 0.01 0.23 -0.95 1.58 -1.61 0.00 0.00 178.31 177.57 2jkt n HIS 96 N -3.14 -4.95 -4.11 -0.55 -0.00 -1.20 -4.57 115.22 96.70 2jkt n HIS 96 Ca 0.03 2.98 -0.30 0.00 0.46 0.00 0.00 57.72 60.89 2jkt n HIS 96 Cb 0.63 -3.71 -0.04 0.00 -0.12 0.00 0.00 29.99 26.75 2jkt n HIS 96 CO 0.00 0.00 0.00 0.09 0.46 0.00 0.00 176.34 176.89 2jkt n ASN 97 N 1.89 -0.78 -4.44 0.26 3.02 -1.23 -4.89 115.26 109.08 2jkt n ASN 97 Ca 0.00 -1.07 -0.38 0.00 -0.03 0.00 0.00 54.58 53.10 2jkt n ASN 97 Cb 0.00 -2.65 0.03 0.00 -0.61 0.00 0.00 39.78 36.56 2jkt n ASN 97 CO 0.00 0.00 0.00 0.55 -2.62 0.00 0.00 177.26 175.19 2jkt n VAL 98 N -4.43 1.98 -3.87 2.41 3.14 -1.26 -5.02 118.33 111.28 2jkt n VAL 98 Ca -0.21 -0.50 -0.07 0.00 -2.96 0.00 0.00 64.34 60.59 2jkt n VAL 98 Cb 0.64 -0.60 -0.02 0.00 -1.06 0.00 0.00 33.84 32.80 2jkt n VAL 98 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 2jkt h GLU 100 N 2.02 0.05 0.03 0.00 5.08 -1.96 -1.77 114.58 118.03 2jkt h GLU 100 Ca -0.21 -0.00 -0.08 0.00 -1.00 0.00 0.00 59.36 58.06 2jkt h GLU 100 Cb 1.25 -0.01 0.01 0.00 0.50 0.00 0.00 28.75 30.50 2jkt h GLU 100 CO 0.27 0.03 -0.35 -0.07 -1.00 0.00 0.00 179.01 177.89 2jkt h LEU 101 N 0.05 0.24 -1.16 1.33 3.38 -2.00 -3.02 115.31 114.14 2jkt h LEU 101 Ca 0.73 -0.88 0.26 0.00 0.09 0.00 0.00 57.88 58.08 2jkt h LEU 101 Cb 2.72 -0.08 -0.11 0.00 0.09 0.00 0.00 40.66 43.28 2jkt h LEU 101 CO -0.10 1.10 0.63 0.44 0.09 0.00 0.00 178.44 180.60 2jkt h ASP 102 N -0.57 0.56 1.05 -0.43 5.19 -1.73 0.64 116.42 121.13 2jkt h ASP 102 Ca -0.05 0.12 -0.01 0.00 -0.62 0.00 0.00 57.03 56.47 2jkt h ASP 102 Cb 1.18 0.03 -0.00 0.00 0.18 0.00 0.00 39.33 40.72 2jkt h ASP 102 CO 0.07 0.07 -0.05 -0.07 -3.12 0.00 0.00 179.24 176.14 2jkt h LEU 103 N 0.48 0.00 0.00 1.55 3.38 -1.53 -1.69 115.31 117.50 2jkt h LEU 103 Ca 0.64 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.61 2jkt h LEU 103 Cb 1.41 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.16 2jkt h LEU 103 CO -0.41 0.05 -0.47 0.52 0.09 0.00 0.00 178.44 178.21 2jkt n VAL 104 N -3.16 1.27 0.34 1.22 0.31 0.21 -3.05 118.33 115.47 2jkt n VAL 104 Ca 0.01 0.25 0.03 0.00 -0.01 0.00 0.00 64.34 64.61 2jkt n VAL 104 Cb 0.34 -2.30 0.17 0.00 -0.91 0.00 0.00 33.84 31.14 2jkt n VAL 104 CO 0.00 0.00 0.00 0.49 -1.32 0.00 0.00 176.83 176.00 2jkt n PHE 105 N -4.37 0.00 -1.53 3.52 3.01 -0.48 -1.99 117.46 115.62 2jkt n PHE 105 Ca -0.07 0.00 0.06 0.00 1.01 0.00 0.00 57.45 58.45 2jkt n PHE 105 Cb 0.25 -0.18 0.09 0.00 -0.01 0.00 0.00 39.48 39.63 2jkt n PHE 105 CO 0.00 0.00 0.00 0.09 1.01 0.00 0.00 176.76 177.86 2jkt n ASN 106 N -1.18 1.42 -0.31 4.37 3.02 -0.64 -4.88 115.26 117.07 2jkt n ASN 106 Ca 0.04 -2.75 0.22 0.00 -0.03 0.00 0.00 54.58 52.06 2jkt n ASN 106 Cb 0.04 -0.36 0.51 0.00 -0.61 0.00 0.00 39.78 39.36 2jkt n ASN 106 CO 0.00 0.00 0.00 2.19 -2.62 0.00 0.00 177.26 176.83 2jkt h PHE 107 N 0.18 0.63 0.00 3.10 -5.15 -1.32 0.91 116.94 115.30 2jkt h PHE 107 Ca -0.02 0.02 -0.06 0.00 -0.20 0.00 0.00 57.97 57.71 2jkt h PHE 107 Cb 1.19 -0.19 -0.01 0.00 0.22 0.00 0.00 35.95 37.17 2jkt h PHE 107 CO 0.13 0.08 -0.29 0.10 -2.00 0.00 0.00 178.31 176.33 2jkt h TYR 108 N 0.40 0.00 0.00 6.09 -0.00 -1.88 -2.99 116.97 118.58 2jkt h TYR 108 Ca 0.57 0.00 0.00 0.00 0.00 0.00 0.00 58.73 59.30 2jkt h TYR 108 Cb 1.45 0.00 0.00 0.00 0.00 0.00 0.00 36.73 38.18 2jkt h TYR 108 CO -0.00 0.29 -1.47 0.36 -0.00 0.00 0.00 178.16 177.33 2jkt n LYS 109 N -3.57 0.45 -0.34 0.10 2.85 0.24 -3.88 118.16 114.01 2jkt n LYS 109 Ca -0.01 -0.08 0.15 0.00 -1.05 0.00 0.00 58.31 57.32 2jkt n LYS 109 Cb 0.43 -1.57 0.34 0.00 -0.65 0.00 0.00 35.03 33.58 2jkt n LYS 109 CO 0.00 0.00 0.00 0.28 -0.05 0.00 0.00 177.40 177.63 2jkt h VAL 110 N 0.00 0.62 -0.13 0.58 2.07 -1.21 -0.50 116.25 117.68 2jkt h VAL 110 Ca 0.00 -0.22 -0.04 0.00 0.82 0.00 0.00 66.70 67.26 2jkt h VAL 110 Cb 0.85 -0.09 -0.01 0.00 -1.52 0.00 0.00 31.29 30.52 2jkt h VAL 110 CO 0.00 0.12 -0.10 1.88 0.02 0.00 0.00 177.57 179.49 2jkt h TYR 111 N 0.65 0.20 0.00 1.57 -1.99 -1.66 -1.93 116.97 113.81 2jkt h TYR 111 Ca 0.60 -0.02 0.00 0.00 2.00 0.00 0.00 58.73 61.31 2jkt h TYR 111 Cb 1.03 -0.06 0.00 0.00 2.00 0.00 0.00 36.73 39.70 2jkt h TYR 111 CO -0.02 0.30 0.00 1.79 -0.00 0.00 0.00 178.16 180.23 2jkt h THR 112 N 0.19 0.00 0.01 -2.88 1.35 -1.27 -1.93 112.91 108.38 2jkt h THR 112 Ca 0.04 -0.80 -0.00 0.00 -0.55 0.00 0.00 66.41 65.10 2jkt h THR 112 Cb 0.30 1.80 0.00 0.00 -1.73 0.00 0.00 68.15 68.52 2jkt h THR 112 CO 0.02 0.00 -0.01 0.58 -0.25 0.00 0.00 175.52 175.86 2jkt h VAL 113 N 0.00 1.54 -0.26 6.82 2.07 -1.27 -3.09 116.25 122.08 2jkt h VAL 113 Ca 0.00 -1.99 0.06 0.00 0.82 0.00 0.00 66.70 65.59 2jkt h VAL 113 Cb 0.89 2.84 -0.07 0.00 -1.52 0.00 0.00 31.29 33.43 2jkt h VAL 113 CO 0.00 0.49 -0.19 0.58 0.02 0.00 0.00 177.57 178.48 2jkt h VAL 114 N -0.91 0.49 0.00 2.57 2.07 -1.26 -1.00 116.25 118.20 2jkt h VAL 114 Ca -0.00 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.52 2jkt h VAL 114 Cb 0.82 0.49 -0.00 0.00 -1.52 0.00 0.00 31.29 31.08 2jkt h VAL 114 CO 0.00 0.00 -0.00 0.44 0.02 0.00 0.00 177.57 178.03 2jkt h ASP 115 N -0.17 0.00 1.06 0.57 3.45 -1.48 0.62 116.42 120.47 2jkt h ASP 115 Ca 0.14 0.00 -0.13 0.00 0.43 0.00 0.00 57.03 57.47 2jkt h ASP 115 Cb 0.39 0.00 -0.02 0.00 -0.56 0.00 0.00 39.33 39.14 2jkt h ASP 115 CO -0.36 0.00 -0.62 -0.08 -1.57 0.00 0.00 179.24 176.62 2jkt h GLU 116 N 0.00 0.00 -0.01 3.56 4.57 -1.10 -3.33 114.58 118.26 2jkt h GLU 116 Ca -0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 2jkt h GLU 116 Cb 0.38 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.97 2jkt h GLU 116 CO 0.00 0.62 -0.11 -1.33 -1.18 0.00 0.00 179.01 177.01 2jkt n MET 117 N -3.43 1.31 -3.69 1.92 2.81 -0.49 -3.23 117.12 112.33 2jkt n MET 117 Ca 0.00 -1.07 -0.14 0.00 -1.81 0.00 0.00 57.70 54.68 2jkt n MET 117 Cb 0.71 -1.23 -0.09 0.00 -0.71 0.00 0.00 33.22 31.91 2jkt n MET 117 CO 0.00 0.00 0.00 -0.06 1.51 0.00 0.00 175.97 177.42 2jkt s PHE 118 N -1.34 -0.56 -0.24 2.03 0.40 0.09 -2.42 117.98 115.93 2jkt s PHE 118 Ca 0.14 1.33 -0.18 0.00 -0.60 0.00 0.00 56.93 57.62 2jkt s PHE 118 Cb 0.11 0.21 0.07 0.00 0.51 0.00 0.00 43.02 43.91 2jkt s PHE 118 CO 0.24 -0.31 0.61 -1.17 0.70 0.00 0.00 175.22 175.29 2jkt s LEU 119 N 0.08 -0.51 -1.79 -0.37 2.96 -0.51 -3.96 118.68 114.59 2jkt s LEU 119 Ca -0.02 1.28 0.00 0.00 -0.22 0.00 0.00 54.13 55.17 2jkt s LEU 119 Cb -0.04 2.09 0.00 0.00 0.50 0.00 0.00 46.19 48.75 2jkt s LEU 119 CO 0.02 -0.22 0.00 0.00 -1.32 0.00 0.00 176.35 174.83 2jkt n ALA 120 N 3.45 -0.56 0.00 5.97 0.00 -1.26 -1.82 120.51 126.29 2jkt n ALA 120 Ca -0.17 0.20 0.00 0.00 0.00 0.00 0.00 53.44 53.47 2jkt n ALA 120 Cb 0.57 -2.08 0.00 0.00 0.00 0.00 0.00 19.45 17.94 2jkt n ALA 120 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2jkt n GLY 121 N -0.85 3.16 3.96 0.00 0.00 -1.26 -4.95 105.19 105.25 2jkt n GLY 121 Ca -0.23 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.56 2jkt n GLY 121 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2jkt s GLU 122 N -0.42 3.44 0.42 1.61 0.41 -0.76 0.66 118.70 124.06 2jkt s GLU 122 Ca 0.00 -0.68 -0.25 0.00 -0.41 0.00 0.00 54.97 53.64 2jkt s GLU 122 Cb 0.00 -2.91 -0.10 0.00 -1.78 0.00 0.00 34.13 29.34 2jkt s GLU 122 CO 0.00 0.45 1.13 -0.89 -0.49 0.00 0.00 175.26 175.46 2jkt n ILE 123 N -1.11 2.54 0.00 -1.63 5.41 -1.26 -1.42 119.36 121.89 2jkt n ILE 123 Ca -0.08 -0.50 0.00 0.00 1.00 0.00 0.00 62.75 63.17 2jkt n ILE 123 Cb 0.56 -1.34 0.00 0.00 -0.71 0.00 0.00 39.64 38.15 2jkt n ILE 123 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 176.55 175.41 2jkt n ARG 124 N 0.07 0.00 -4.42 0.38 0.63 -1.02 -4.71 116.66 107.59 2jkt n ARG 124 Ca 0.08 0.00 -0.35 0.00 -0.92 0.00 0.00 57.85 56.67 2jkt n ARG 124 Cb 0.39 -0.05 -0.10 0.00 0.45 0.00 0.00 32.46 33.15 2jkt n ARG 124 CO 0.00 0.00 0.00 -1.21 -2.51 0.00 0.00 177.63 173.91 2jkt s GLU 125 N -0.78 2.98 -0.07 -0.14 0.41 -1.20 -4.97 118.70 114.93 2jkt s GLU 125 Ca 0.00 -0.44 0.09 0.00 -0.41 0.00 0.00 54.97 54.21 2jkt s GLU 125 Cb 0.00 -2.76 -0.13 0.00 -1.78 0.00 0.00 34.13 29.46 2jkt s GLU 125 CO 0.00 0.67 0.08 0.25 -0.49 0.00 0.00 175.26 175.77 2jkt n THR 126 N 2.23 0.49 -2.31 3.63 -2.24 -1.26 -4.63 114.28 110.20 2jkt n THR 126 Ca -0.18 -0.36 -0.41 0.00 -2.27 0.00 0.00 64.05 60.83 2jkt n THR 126 Cb 0.53 -0.49 -0.03 0.00 -2.10 0.00 0.00 70.33 68.25 2jkt n THR 126 CO 0.00 0.00 0.00 -0.55 -0.57 0.00 0.00 175.07 173.95 2jkt s SER 127 N -3.92 5.90 0.41 3.42 0.15 -1.26 -4.88 113.70 113.51 2jkt s SER 127 Ca -0.04 0.22 0.16 0.00 0.70 0.00 0.00 55.95 56.98 2jkt s SER 127 Cb 0.04 -2.54 1.04 0.00 -1.71 0.00 0.00 66.02 62.84 2jkt s SER 127 CO 0.40 -1.91 1.86 1.56 1.20 0.00 0.00 173.24 176.35 2jkt h GLN 128 N 11.99 0.44 -0.35 5.44 4.20 -1.94 -2.04 115.11 132.84 2jkt h GLN 128 Ca -0.27 -0.03 -0.05 0.00 0.06 0.00 0.00 58.65 58.36 2jkt h GLN 128 Cb 1.11 -0.10 -0.01 0.00 0.30 0.00 0.00 27.48 28.77 2jkt h GLN 128 CO 1.20 0.29 0.03 1.15 -0.67 0.00 0.00 178.83 180.83 2jkt h THR 129 N 0.45 1.25 -0.18 -0.54 2.02 -2.00 -2.23 112.91 111.68 2jkt h THR 129 Ca 0.46 -0.90 -0.10 0.00 0.77 0.00 0.00 66.41 66.64 2jkt h THR 129 Cb 1.08 1.15 -0.00 0.00 -1.74 0.00 0.00 68.15 68.64 2jkt h THR 129 CO -0.18 0.30 -0.27 0.11 0.37 0.00 0.00 175.52 175.85 2jkt h LYS 130 N 0.43 0.50 -0.06 6.66 1.57 -1.82 -2.46 116.57 121.39 2jkt h LYS 130 Ca 0.10 -0.29 -0.03 0.00 -1.87 0.00 0.00 60.65 58.56 2jkt h LYS 130 Cb 0.40 0.03 -0.01 0.00 0.08 0.00 0.00 32.23 32.73 2jkt h LYS 130 CO 0.01 0.89 -0.08 -0.24 -0.57 0.00 0.00 179.45 179.46 2jkt h VAL 131 N 0.14 1.10 -0.20 0.50 3.04 -1.32 0.56 116.25 120.07 2jkt h VAL 131 Ca 0.02 -0.44 -0.18 0.00 -1.01 0.00 0.00 66.70 65.09 2jkt h VAL 131 Cb 0.84 1.14 -0.00 0.00 -2.01 0.00 0.00 31.29 31.26 2jkt h VAL 131 CO 0.06 0.13 -0.62 -0.07 -1.01 0.00 0.00 177.57 176.07 2jkt h LEU 132 N 0.09 0.78 -1.47 3.16 3.38 -1.40 -1.42 115.31 118.43 2jkt h LEU 132 Ca 0.02 -0.45 -0.01 0.00 0.09 0.00 0.00 57.88 57.53 2jkt h LEU 132 Cb 0.21 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.71 2jkt h LEU 132 CO 0.01 1.21 0.19 0.50 0.09 0.00 0.00 178.44 180.44 2jkt h LYS 133 N 0.51 0.54 0.10 1.13 3.64 -0.43 -1.72 116.57 120.35 2jkt h LYS 133 Ca -0.01 -0.06 -0.26 0.00 -1.27 0.00 0.00 60.65 59.06 2jkt h LYS 133 Cb 1.20 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 32.91 2jkt h LYS 133 CO 0.12 0.43 -1.34 0.37 -2.27 0.00 0.00 179.45 176.76 2jkt h GLN 134 N 0.55 0.21 -0.80 1.90 5.75 -1.28 -2.85 115.11 118.59 2jkt h GLN 134 Ca 0.14 -0.36 0.21 0.00 -0.15 0.00 0.00 58.65 58.50 2jkt h GLN 134 Cb 0.06 0.13 -0.04 0.00 1.07 0.00 0.00 27.48 28.70 2jkt h GLN 134 CO -0.02 1.17 0.56 -0.07 -2.65 0.00 0.00 178.83 177.82 2jkt h LEU 135 N -0.39 0.12 0.00 -2.39 3.38 -1.15 0.35 115.31 115.23 2jkt h LEU 135 Ca -0.29 0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.69 2jkt h LEU 135 Cb 1.69 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 42.43 2jkt h LEU 135 CO 0.03 0.05 -0.79 0.18 0.09 0.00 0.00 178.44 178.00 2jkt n LEU 136 N -4.37 0.66 0.10 1.67 4.77 -0.66 -3.81 117.00 115.37 2jkt n LEU 136 Ca 0.16 0.13 -0.21 0.00 -0.03 0.00 0.00 56.01 56.06 2jkt n LEU 136 Cb 0.79 -0.15 -0.15 0.00 -2.33 0.00 0.00 43.42 41.58 2jkt n LEU 136 CO 0.36 -0.01 -0.31 -0.03 -1.33 0.00 0.00 177.39 176.06 2jkt h MET 137 N 0.00 0.39 0.00 3.23 4.05 -0.73 -3.38 114.93 118.49 2jkt h MET 137 Ca 0.00 -0.66 -0.29 0.00 -0.28 0.00 0.00 59.70 58.47 2jkt h MET 137 Cb 0.74 0.25 0.15 0.00 -0.80 0.00 0.00 31.60 31.94 2jkt h MET 137 CO 0.00 1.29 0.01 1.28 0.23 0.00 0.00 176.91 179.72 2jkt n LEU 138 N -3.59 0.00 0.00 3.39 4.77 -0.52 -3.11 117.00 117.94 2jkt n LEU 138 Ca -0.18 -0.80 0.00 0.00 -0.03 0.00 0.00 56.01 55.00 2jkt n LEU 138 Cb 1.07 -0.76 0.00 0.00 -2.33 0.00 0.00 43.42 41.40 2jkt n LEU 138 CO 0.55 -2.11 0.00 1.67 -1.33 0.00 0.00 177.39 176.17 2jkt n GLN 139 N -4.33 0.00 0.00 3.23 -0.06 -1.26 -4.30 117.38 110.66 2jkt n GLN 139 Ca 0.11 0.00 0.13 0.00 -2.00 0.00 0.00 57.00 55.24 2jkt n GLN 139 Cb 0.45 -0.97 0.30 0.00 -4.06 0.00 0.00 30.24 25.95 2jkt n GLN 139 CO 0.00 0.00 0.00 -1.13 -0.20 0.00 0.00 177.06 175.73 2jkt n SER 140 N 0.51 2.16 -4.79 1.69 3.41 -1.18 -4.94 113.62 110.47 2jkt n SER 140 Ca 0.00 -1.68 -0.39 0.00 -0.26 0.00 0.00 58.87 56.54 2jkt n SER 140 Cb 0.00 0.04 -0.06 0.00 -0.26 0.00 0.00 64.21 63.93 2jkt n SER 140 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 2jkt s LEU 141 N -2.06 4.54 0.00 1.04 1.43 -1.25 -5.13 118.68 117.26 2jkt s LEU 141 Ca 0.32 1.39 0.00 0.00 -1.03 0.00 0.00 54.13 54.80 2jkt s LEU 141 Cb 0.20 -3.04 0.00 0.00 0.03 0.00 0.00 46.19 43.39 2jkt s LEU 141 CO 0.34 0.24 0.49 1.21 0.23 0.00 0.00 176.35 178.86