#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1spg s ASP 2 N 0.00 5.05 -0.11 6.55 1.11 -1.26 -4.93 116.67 123.08 1spg s ASP 2 Ca 0.00 0.02 -0.05 0.00 0.18 0.00 0.00 52.55 52.70 1spg s ASP 2 Cb 0.00 -2.54 -0.04 0.00 1.07 0.00 0.00 42.92 41.41 1spg s ASP 2 CO 0.00 -2.66 0.06 0.26 1.18 0.00 0.00 175.17 174.01 1spg s TRP 3 N 10.12 3.34 0.37 4.23 0.52 -1.26 -5.12 118.94 131.14 1spg s TRP 3 Ca 0.73 0.31 0.07 0.00 0.02 0.00 0.00 56.10 57.23 1spg s TRP 3 Cb -0.11 -1.88 -0.01 0.00 -1.15 0.00 0.00 33.47 30.32 1spg s TRP 3 CO 0.12 0.53 0.47 0.95 0.02 0.00 0.00 176.95 179.05 1spg s THR 4 N -0.78 3.57 0.21 2.01 -4.23 -1.26 -4.96 115.64 110.21 1spg s THR 4 Ca 0.13 -1.08 -0.09 0.00 -1.18 0.00 0.00 61.69 59.47 1spg s THR 4 Cb -0.12 -3.23 0.15 0.00 1.34 0.00 0.00 72.50 70.65 1spg s THR 4 CO 0.03 -0.10 1.80 -0.78 -0.54 0.00 0.00 174.62 175.03 1spg h ASP 5 N 0.88 1.02 -0.88 3.99 3.58 -1.99 -0.42 116.42 122.60 1spg h ASP 5 Ca -0.44 -0.14 0.08 0.00 0.42 0.00 0.00 57.03 56.96 1spg h ASP 5 Cb 1.26 -0.26 -0.07 0.00 1.72 0.00 0.00 39.33 41.98 1spg h ASP 5 CO 0.52 0.87 0.54 0.00 -2.88 0.00 0.00 179.24 178.29 1spg h ALA 6 N 1.19 1.24 -0.05 -0.78 0.00 -1.99 0.19 119.26 119.06 1spg h ALA 6 Ca 0.27 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.16 1spg h ALA 6 Cb 0.13 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 17.71 1spg h ALA 6 CO -0.03 0.23 -0.06 0.93 0.00 0.00 0.00 179.25 180.33 1spg h GLU 7 N 0.94 0.13 -0.36 0.00 5.08 -1.77 -1.50 114.58 117.11 1spg h GLU 7 Ca 0.40 -0.07 0.01 0.00 -1.00 0.00 0.00 59.36 58.71 1spg h GLU 7 Cb 0.26 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.49 1spg h GLU 7 CO -0.21 0.59 0.21 0.00 -1.00 0.00 0.00 179.01 178.61 1spg h ARG 8 N -0.33 0.42 0.41 2.33 3.08 -0.82 -1.44 114.38 118.02 1spg h ARG 8 Ca 0.01 -0.03 -0.01 0.00 0.07 0.00 0.00 59.98 60.02 1spg h ARG 8 Cb 0.57 -0.09 -0.03 0.00 0.08 0.00 0.00 29.97 30.50 1spg h ARG 8 CO 0.01 0.28 -0.49 0.00 -1.07 0.00 0.00 179.97 178.70 1spg h ALA 9 N 1.16 -1.11 -0.44 0.04 0.00 -0.58 0.30 119.26 118.63 1spg h ALA 9 Ca 0.14 -0.17 0.08 0.00 0.00 0.00 0.00 54.91 54.97 1spg h ALA 9 Cb 0.00 0.75 -0.07 0.00 0.00 0.00 0.00 17.79 18.47 1spg h ALA 9 CO -0.06 -1.16 0.00 0.00 0.00 0.00 0.00 179.25 178.03 1spg h ALA 10 N -0.88 0.41 0.40 0.00 0.00 -1.20 0.22 119.26 118.21 1spg h ALA 10 Ca -0.05 0.13 -0.02 0.00 0.00 0.00 0.00 54.91 54.97 1spg h ALA 10 Cb 0.81 0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.83 1spg h ALA 10 CO -0.10 -0.39 -0.19 0.82 0.00 0.00 0.00 179.25 179.39 1spg h ILE 11 N 0.11 0.61 -0.56 0.00 2.04 -1.04 -1.03 117.51 117.64 1spg h ILE 11 Ca 0.22 -0.17 0.05 0.00 1.00 0.00 0.00 64.86 65.96 1spg h ILE 11 Cb 0.32 0.69 -0.05 0.00 -0.74 0.00 0.00 36.82 37.04 1spg h ILE 11 CO -0.36 0.03 0.28 0.11 0.00 0.00 0.00 178.15 178.21 1spg h LYS 12 N -0.64 0.52 -0.51 2.37 1.79 -0.14 0.57 116.57 120.53 1spg h LYS 12 Ca -0.06 -0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.39 1spg h LYS 12 Cb 0.47 -0.12 -0.03 0.00 -1.58 0.00 0.00 32.23 30.98 1spg h LYS 12 CO 0.09 0.34 0.34 0.00 -1.08 0.00 0.00 179.45 179.14 1spg h ALA 13 N 1.31 1.63 0.14 3.86 0.00 -0.47 0.06 119.26 125.79 1spg h ALA 13 Ca 0.25 -0.04 -0.26 0.00 0.00 0.00 0.00 54.91 54.86 1spg h ALA 13 Cb 0.18 -0.21 0.03 0.00 0.00 0.00 0.00 17.79 17.79 1spg h ALA 13 CO -0.18 0.34 -1.11 1.25 0.00 0.00 0.00 179.25 179.55 1spg h LEU 14 N 0.69 0.73 -1.55 0.00 5.85 -0.29 -3.21 115.31 117.53 1spg h LEU 14 Ca 0.19 -0.87 -0.04 0.00 0.84 0.00 0.00 57.88 58.00 1spg h LEU 14 Cb -0.08 -0.23 -0.01 0.00 0.37 0.00 0.00 40.66 40.71 1spg h LEU 14 CO -0.04 1.54 -0.13 -0.25 -0.34 0.00 0.00 178.44 179.22 1spg h TRP 15 N 0.04 0.13 0.00 1.25 2.91 -0.55 -1.81 115.95 117.92 1spg h TRP 15 Ca -0.18 -0.01 0.00 0.00 1.13 0.00 0.00 58.89 59.83 1spg h TRP 15 Cb 1.83 -0.04 0.00 0.00 -0.51 0.00 0.00 29.16 30.44 1spg h TRP 15 CO 0.14 0.26 0.00 0.41 -1.03 0.00 0.00 178.44 178.22 1spg n GLY 16 N -1.00 -1.28 0.12 2.65 0.00 -0.02 -3.13 105.19 102.52 1spg n GLY 16 Ca -0.01 0.01 -0.16 0.00 0.00 0.00 0.00 46.02 45.85 1spg n GLY 16 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1spg n LYS 17 N -1.92 0.68 -1.74 1.61 5.02 -0.72 -4.96 118.16 116.13 1spg n LYS 17 Ca 0.04 0.14 -0.42 0.00 -2.02 0.00 0.00 58.31 56.05 1spg n LYS 17 Cb 0.25 -1.58 -0.01 0.00 -0.02 0.00 0.00 35.03 33.67 1spg n LYS 17 CO 0.00 0.00 0.00 -0.89 -0.52 0.00 0.00 177.40 175.99 1spg n ILE 18 N -3.15 1.26 -3.42 -0.18 5.41 -0.98 -4.98 119.36 113.33 1spg n ILE 18 Ca -0.37 -0.32 -0.44 0.00 1.00 0.00 0.00 62.75 62.62 1spg n ILE 18 Cb 1.05 -1.88 -0.07 0.00 -0.71 0.00 0.00 39.64 38.03 1spg n ILE 18 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 1spg s ASP 19 N 0.30 5.99 0.24 4.38 2.15 -1.26 -4.99 116.67 123.48 1spg s ASP 19 Ca 0.62 -1.67 -0.05 0.00 0.43 0.00 0.00 52.55 51.87 1spg s ASP 19 Cb -0.52 -2.13 0.42 0.00 -0.30 0.00 0.00 42.92 40.40 1spg s ASP 19 CO 0.52 -0.73 1.73 -0.37 -0.17 0.00 0.00 175.17 176.16 1spg h VAL 20 N 5.94 0.67 0.00 1.11 -1.51 -1.93 -0.90 116.25 119.63 1spg h VAL 20 Ca -0.27 -0.15 0.00 0.00 -1.23 0.00 0.00 66.70 65.06 1spg h VAL 20 Cb 1.09 0.20 0.00 0.00 -2.13 0.00 0.00 31.29 30.46 1spg h VAL 20 CO 0.92 0.08 0.00 0.61 -1.23 0.00 0.00 177.57 177.95 1spg n GLY 21 N -1.32 -0.77 0.15 5.19 0.00 -1.26 -0.93 105.19 106.24 1spg n GLY 21 Ca 0.13 -0.05 -0.15 0.00 0.00 0.00 0.00 46.02 45.96 1spg n GLY 21 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1spg n GLU 22 N -1.39 0.47 0.10 1.61 2.13 -0.38 -4.41 120.64 118.77 1spg n GLU 22 Ca 0.04 0.13 -0.21 0.00 0.66 0.00 0.00 57.16 57.77 1spg n GLU 22 Cb 0.11 -1.35 -0.13 0.00 0.27 0.00 0.00 31.44 30.34 1spg n GLU 22 CO 0.00 0.00 0.00 0.82 -0.41 0.00 0.00 177.13 177.54 1spg h ILE 23 N -0.14 1.31 0.35 6.31 1.08 -1.38 -3.26 117.51 121.79 1spg h ILE 23 Ca -0.44 -2.56 -0.01 0.00 -0.39 0.00 0.00 64.86 61.46 1spg h ILE 23 Cb 1.62 2.75 -0.02 0.00 -3.07 0.00 0.00 36.82 38.10 1spg h ILE 23 CO -0.11 0.77 -0.42 1.23 -0.69 0.00 0.00 178.15 178.93 1spg h GLY 24 N 0.48 -1.17 0.05 5.37 0.00 -1.26 -0.24 103.07 106.31 1spg h GLY 24 Ca -0.19 0.56 0.09 0.00 0.00 0.00 0.00 47.33 47.79 1spg h GLY 24 CO 0.24 -0.34 -0.14 -2.55 0.00 0.00 0.00 176.54 173.74 1spg h PRO 25 N -0.78 -0.04 -0.45 4.80 0.11 -1.75 -1.00 132.00 132.88 1spg h PRO 25 Ca -0.04 0.00 0.03 0.00 0.11 0.00 0.00 66.00 66.10 1spg h PRO 25 Cb 0.69 0.01 -0.04 0.00 0.11 0.00 0.00 31.00 31.78 1spg h PRO 25 CO -0.09 -0.02 0.24 1.96 -0.21 0.00 0.00 178.00 179.88 1spg h GLN 26 N -0.04 0.47 0.55 1.05 4.20 -1.57 0.47 115.11 120.25 1spg h GLN 26 Ca 0.22 -0.03 -0.03 0.00 0.06 0.00 0.00 58.65 58.87 1spg h GLN 26 Cb 0.37 -0.11 0.01 0.00 0.30 0.00 0.00 27.48 28.04 1spg h GLN 26 CO -0.48 0.31 -0.27 0.00 -0.67 0.00 0.00 178.83 177.73 1spg h ALA 27 N 1.23 -0.74 -0.73 3.87 0.00 -0.58 -0.54 119.26 121.76 1spg h ALA 27 Ca 0.19 -0.19 0.04 0.00 0.00 0.00 0.00 54.91 54.95 1spg h ALA 27 Cb 0.07 0.29 -0.04 0.00 0.00 0.00 0.00 17.79 18.11 1spg h ALA 27 CO -0.12 -0.85 0.48 1.25 0.00 0.00 0.00 179.25 180.02 1spg h LEU 28 N -0.87 0.76 -0.36 0.00 5.85 -1.14 -0.97 115.31 118.58 1spg h LEU 28 Ca -0.08 -0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.62 1spg h LEU 28 Cb 0.62 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 41.46 1spg h LEU 28 CO 0.12 0.52 0.17 0.28 -0.34 0.00 0.00 178.44 179.20 1spg h SER 29 N 0.88 0.47 -0.68 1.25 0.02 -0.74 -2.69 113.55 112.05 1spg h SER 29 Ca 0.29 -0.13 -0.06 0.00 -0.84 0.00 0.00 61.79 61.06 1spg h SER 29 Cb 0.07 -0.12 -0.03 0.00 0.14 0.00 0.00 62.40 62.46 1spg h SER 29 CO -0.09 0.47 0.21 0.03 -1.14 0.00 0.00 176.83 176.31 1spg h ARG 30 N 0.44 1.08 -0.18 3.45 3.08 -0.27 -1.29 114.38 120.70 1spg h ARG 30 Ca 0.12 -0.23 0.05 0.00 0.07 0.00 0.00 59.98 60.00 1spg h ARG 30 Cb 0.12 -0.16 -0.05 0.00 0.08 0.00 0.00 29.97 29.96 1spg h ARG 30 CO -0.02 0.92 -0.17 1.25 -1.07 0.00 0.00 179.97 180.89 1spg h LEU 31 N 1.04 -0.52 -0.97 3.04 5.85 -1.00 0.35 115.31 123.09 1spg h LEU 31 Ca 0.23 0.10 -0.02 0.00 0.84 0.00 0.00 57.88 59.03 1spg h LEU 31 Cb 0.30 0.26 -0.04 0.00 0.37 0.00 0.00 40.66 41.55 1spg h LEU 31 CO -0.01 -0.21 0.43 -0.07 -0.34 0.00 0.00 178.44 178.24 1spg h LEU 32 N -0.18 1.04 0.23 2.25 3.38 -1.18 -0.12 115.31 120.72 1spg h LEU 32 Ca 0.11 -0.10 -0.01 0.00 0.09 0.00 0.00 57.88 57.97 1spg h LEU 32 Cb 0.35 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.84 1spg h LEU 32 CO -0.29 0.85 -0.11 0.40 0.09 0.00 0.00 178.44 179.39 1spg h ILE 33 N 1.16 0.00 -0.86 1.22 2.04 -0.48 -3.12 117.51 117.47 1spg h ILE 33 Ca 0.29 -0.54 -0.01 0.00 1.00 0.00 0.00 64.86 65.60 1spg h ILE 33 Cb 0.06 0.00 -0.04 0.00 -0.74 0.00 0.00 36.82 36.10 1spg h ILE 33 CO -0.04 0.00 0.51 0.58 0.00 0.00 0.00 178.15 179.20 1spg h VAL 34 N -0.85 1.24 -2.55 1.67 2.07 -0.39 -3.29 116.25 114.16 1spg h VAL 34 Ca -0.03 -0.54 -0.61 0.00 0.82 0.00 0.00 66.70 66.35 1spg h VAL 34 Cb 0.23 0.04 -0.42 0.00 -1.52 0.00 0.00 31.29 29.62 1spg h VAL 34 CO 0.05 0.25 -0.63 -1.22 0.02 0.00 0.00 177.57 176.04 1spg n TYR 35 N -4.36 3.05 0.29 1.57 4.01 -0.06 -4.98 117.16 116.68 1spg n TYR 35 Ca 0.09 -4.15 0.12 0.00 -0.16 0.00 0.00 57.90 53.81 1spg n TYR 35 Cb 0.07 -0.54 0.67 0.00 -0.31 0.00 0.00 39.34 39.23 1spg n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1spg h PRO 36 N 4.71 0.00 0.00 -0.72 0.13 -1.62 -2.06 132.00 132.45 1spg h PRO 36 Ca 0.18 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.31 1spg h PRO 36 Cb 0.72 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.85 1spg h PRO 36 CO 0.75 0.00 0.00 -2.67 -0.23 0.00 0.00 178.00 175.85 1spg n TRP 37 N -2.66 0.29 0.71 1.56 2.14 -1.26 -1.93 117.44 116.29 1spg n TRP 37 Ca -0.02 0.11 0.12 0.00 2.07 0.00 0.00 57.50 59.79 1spg n TRP 37 Cb 0.39 -0.68 0.48 0.00 -0.81 0.00 0.00 31.31 30.68 1spg n TRP 37 CO 0.00 0.00 0.00 0.25 2.07 0.00 0.00 177.69 180.01 1spg n THR 38 N -1.76 0.48 0.22 -1.67 -2.24 -0.77 -3.19 114.28 105.36 1spg n THR 38 Ca 0.03 0.02 0.07 0.00 -2.27 0.00 0.00 64.05 61.90 1spg n THR 38 Cb 0.19 -0.73 0.52 0.00 -2.10 0.00 0.00 70.33 68.21 1spg n THR 38 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 1spg h GLN 39 N 0.00 0.00 -0.00 -0.78 4.20 -1.62 -2.84 115.11 114.08 1spg h GLN 39 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 1spg h GLN 39 Cb 0.48 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.26 1spg h GLN 39 CO 0.00 0.22 0.00 -0.09 -0.67 0.00 0.00 178.83 178.29 1spg h ARG 40 N 0.00 0.00 0.00 1.46 2.43 -1.76 -1.90 114.38 114.61 1spg h ARG 40 Ca -0.00 0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.15 1spg h ARG 40 Cb 0.43 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 29.97 1spg h ARG 40 CO 0.03 0.00 -0.75 0.45 -1.51 0.00 0.00 179.97 178.19 1spg h HIS 41 N 0.00 0.00 -0.89 2.20 3.86 -1.76 -3.36 115.15 115.20 1spg h HIS 41 Ca 0.00 0.00 -0.61 0.00 -1.16 0.00 0.00 60.37 58.60 1spg h HIS 41 Cb 0.00 0.00 -0.37 0.00 1.06 0.00 0.00 27.41 28.10 1spg h HIS 41 CO 0.00 0.07 -0.10 1.19 0.86 0.00 0.00 177.93 179.95 1spg n PHE 42 N -2.83 2.97 0.33 2.45 3.72 -0.71 -4.75 117.46 118.64 1spg n PHE 42 Ca 0.00 -2.58 0.21 0.00 -0.05 0.00 0.00 57.45 55.04 1spg n PHE 42 Cb 0.58 -0.80 1.16 0.00 -0.94 0.00 0.00 39.48 39.47 1spg n PHE 42 CO 0.00 0.00 0.00 0.87 -0.05 0.00 0.00 176.76 177.58 1spg h LYS 43 N 2.13 0.00 -0.21 -1.08 1.57 -1.72 -1.26 116.57 116.00 1spg h LYS 43 Ca 0.47 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.25 1spg h LYS 43 Cb 1.20 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.51 1spg h LYS 43 CO 1.11 0.00 0.00 0.41 -0.57 0.00 0.00 179.45 180.40 1spg n GLY 44 N -1.13 -0.19 0.33 3.86 0.00 -1.26 -3.68 105.19 103.11 1spg n GLY 44 Ca -0.03 -0.14 0.12 0.00 0.00 0.00 0.00 46.02 45.97 1spg n GLY 44 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1spg n PHE 45 N -0.11 0.00 -3.80 1.61 3.01 -0.48 -5.06 117.46 112.64 1spg n PHE 45 Ca 0.04 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.50 1spg n PHE 45 Cb 0.14 -0.07 0.00 0.00 -0.01 0.00 0.00 39.48 39.54 1spg n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1spg n GLY 46 N 1.40 0.36 3.58 1.37 0.00 -1.24 -4.79 105.19 105.86 1spg n GLY 46 Ca 0.10 -0.96 -0.41 0.00 0.00 0.00 0.00 46.02 44.75 1spg n GLY 46 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1spg s ASN 47 N -4.00 5.43 0.00 1.61 3.04 -1.26 -4.73 114.94 115.03 1spg s ASN 47 Ca 0.00 1.07 0.09 0.00 0.04 0.00 0.00 52.86 54.06 1spg s ASN 47 Cb 0.00 -2.52 0.15 0.00 -1.54 0.00 0.00 41.25 37.34 1spg s ASN 47 CO 0.00 -2.11 1.04 2.30 -3.04 0.00 0.00 177.10 175.29 1spg n ILE 48 N 7.49 0.00 0.24 -5.21 -5.35 -1.26 -4.30 119.36 110.97 1spg n ILE 48 Ca 0.25 -0.35 0.12 0.00 -0.27 0.00 0.00 62.75 62.50 1spg n ILE 48 Cb 0.49 0.65 0.57 0.00 -1.74 0.00 0.00 39.64 39.62 1spg n ILE 48 CO 0.00 0.00 0.00 0.77 -1.76 0.00 0.00 176.55 175.56 1spg h SER 49 N 0.35 0.00 -3.24 7.28 4.64 -1.93 -3.42 113.55 117.23 1spg h SER 49 Ca -0.10 0.00 -0.46 0.00 -0.47 0.00 0.00 61.79 60.77 1spg h SER 49 Cb 1.56 0.00 -0.14 0.00 -0.31 0.00 0.00 62.40 63.51 1spg h SER 49 CO 0.03 0.16 -0.66 0.42 -0.87 0.00 0.00 176.83 175.91 1spg s THR 50 N -3.78 1.40 0.34 2.95 -4.23 -1.26 -5.03 115.64 106.03 1spg s THR 50 Ca -0.00 -2.08 0.09 0.00 -1.18 0.00 0.00 61.69 58.52 1spg s THR 50 Cb 0.11 -2.47 0.08 0.00 1.34 0.00 0.00 72.50 71.56 1spg s THR 50 CO 0.61 -0.27 1.78 0.78 -0.54 0.00 0.00 174.62 176.98 1spg h ASN 51 N 2.31 0.17 0.98 3.99 4.21 -1.99 -1.09 115.58 124.15 1spg h ASN 51 Ca -0.40 -0.06 -0.19 0.00 1.21 0.00 0.00 56.30 56.87 1spg h ASN 51 Cb 1.23 -0.05 -0.03 0.00 -1.12 0.00 0.00 38.32 38.36 1spg h ASN 51 CO 0.67 0.51 -0.89 0.00 -1.29 0.00 0.00 177.43 176.43 1spg h ALA 52 N 1.50 0.48 -0.13 -0.83 0.00 -1.96 -0.87 119.26 117.45 1spg h ALA 52 Ca 0.02 -0.81 -0.00 0.00 0.00 0.00 0.00 54.91 54.11 1spg h ALA 52 Cb 0.68 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.32 1spg h ALA 52 CO 0.05 1.12 0.08 0.00 0.00 0.00 0.00 179.25 180.50 1spg h ALA 53 N 1.11 0.17 0.59 0.00 0.00 -1.74 -1.69 119.26 117.69 1spg h ALA 53 Ca -0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.84 1spg h ALA 53 Cb 1.62 -0.05 0.01 0.00 0.00 0.00 0.00 17.79 19.37 1spg h ALA 53 CO 0.12 -0.32 -0.28 0.82 0.00 0.00 0.00 179.25 179.59 1spg h ILE 54 N 0.14 0.42 -0.08 0.00 2.04 -1.15 -0.41 117.51 118.48 1spg h ILE 54 Ca 0.05 -0.01 0.02 0.00 1.00 0.00 0.00 64.86 65.92 1spg h ILE 54 Cb 0.03 0.43 -0.00 0.00 -0.74 0.00 0.00 36.82 36.54 1spg h ILE 54 CO -0.01 0.00 0.13 -0.07 0.00 0.00 0.00 178.15 178.20 1spg h LEU 55 N -0.80 0.00 0.00 1.44 3.38 -1.07 -2.87 115.31 115.40 1spg h LEU 55 Ca -0.08 0.00 -0.16 0.00 0.09 0.00 0.00 57.88 57.73 1spg h LEU 55 Cb 0.61 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.33 1spg h LEU 55 CO 0.13 0.00 -2.16 0.61 0.09 0.00 0.00 178.44 177.12 1spg n GLY 56 N -1.28 -1.01 3.60 0.83 0.00 -0.65 -4.96 105.19 101.73 1spg n GLY 56 Ca -0.01 -0.43 -0.46 0.00 0.00 0.00 0.00 46.02 45.12 1spg n GLY 56 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1spg n ASN 57 N -2.49 3.22 0.25 1.61 2.85 -0.19 -4.87 115.26 115.65 1spg n ASN 57 Ca -0.17 0.59 0.13 0.00 -0.11 0.00 0.00 54.58 55.02 1spg n ASN 57 Cb 0.83 -1.43 0.66 0.00 1.24 0.00 0.00 39.78 41.08 1spg n ASN 57 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1spg h ALA 58 N 12.04 1.16 -0.20 5.20 0.00 -1.91 -2.39 119.26 133.17 1spg h ALA 58 Ca -0.42 -0.13 -0.11 0.00 0.00 0.00 0.00 54.91 54.26 1spg h ALA 58 Cb 1.27 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.02 1spg h ALA 58 CO 0.97 0.18 -0.34 0.87 0.00 0.00 0.00 179.25 180.93 1spg h LYS 59 N 0.00 0.42 -0.31 0.00 1.57 -1.89 -0.97 116.57 115.39 1spg h LYS 59 Ca -0.00 -0.18 -0.08 0.00 -1.87 0.00 0.00 60.65 58.51 1spg h LYS 59 Cb 0.47 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.75 1spg h LYS 59 CO 0.02 0.70 -0.14 0.28 -0.57 0.00 0.00 179.45 179.75 1spg h VAL 60 N 0.36 1.29 -0.79 0.50 2.07 -1.76 -1.05 116.25 116.87 1spg h VAL 60 Ca 0.04 -1.23 -0.03 0.00 0.82 0.00 0.00 66.70 66.30 1spg h VAL 60 Cb 0.76 1.43 -0.04 0.00 -1.52 0.00 0.00 31.29 31.93 1spg h VAL 60 CO 0.06 0.39 0.36 0.00 0.02 0.00 0.00 177.57 178.41 1spg h ALA 61 N 0.77 1.02 -0.11 1.67 0.00 -1.35 -0.27 119.26 120.99 1spg h ALA 61 Ca 0.07 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 1spg h ALA 61 Cb 0.66 -0.31 -0.00 0.00 0.00 0.00 0.00 17.79 18.13 1spg h ALA 61 CO 0.04 0.60 0.04 1.49 0.00 0.00 0.00 179.25 181.41 1spg h GLU 62 N 1.12 0.18 -0.09 0.00 4.81 -1.01 -2.76 114.58 116.82 1spg h GLU 62 Ca 0.27 -0.04 -0.07 0.00 -0.13 0.00 0.00 59.36 59.39 1spg h GLU 62 Cb 0.14 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.48 1spg h GLU 62 CO -0.03 0.32 -0.29 1.25 -0.73 0.00 0.00 179.01 179.54 1spg h HIS 63 N -0.00 0.18 -0.46 0.92 2.76 -0.93 -1.63 115.15 116.00 1spg h HIS 63 Ca 0.04 -0.03 -0.01 0.00 -2.20 0.00 0.00 60.37 58.16 1spg h HIS 63 Cb 0.22 -0.05 -0.02 0.00 1.55 0.00 0.00 27.41 29.11 1spg h HIS 63 CO -0.00 0.44 0.23 0.78 -1.30 0.00 0.00 177.93 178.08 1spg h GLY 64 N 0.99 0.67 1.71 5.26 0.00 -0.88 -1.50 103.07 109.32 1spg h GLY 64 Ca 0.02 -0.30 -0.13 0.00 0.00 0.00 0.00 47.33 46.92 1spg h GLY 64 CO 0.04 0.29 -0.51 0.50 0.00 0.00 0.00 176.54 176.86 1spg h LYS 65 N 0.64 0.31 -0.24 4.80 1.57 -1.03 -2.68 116.57 119.93 1spg h LYS 65 Ca 0.16 -0.18 -0.08 0.00 -1.87 0.00 0.00 60.65 58.68 1spg h LYS 65 Cb 0.06 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.37 1spg h LYS 65 CO -0.02 0.75 -0.21 1.15 -0.57 0.00 0.00 179.45 180.54 1spg h THR 66 N 0.24 1.25 -0.51 -0.16 2.02 -0.85 -1.88 112.91 113.02 1spg h THR 66 Ca 0.01 -1.16 -0.09 0.00 0.77 0.00 0.00 66.41 65.93 1spg h THR 66 Cb 0.99 1.30 -0.02 0.00 -1.74 0.00 0.00 68.15 68.68 1spg h THR 66 CO 0.08 0.37 -0.05 0.58 0.37 0.00 0.00 175.52 176.87 1spg h VAL 67 N 0.39 1.27 0.00 3.16 2.07 -1.05 -0.90 116.25 121.18 1spg h VAL 67 Ca 0.06 -1.17 -0.08 0.00 0.82 0.00 0.00 66.70 66.34 1spg h VAL 67 Cb 0.60 0.99 -0.01 0.00 -1.52 0.00 0.00 31.29 31.34 1spg h VAL 67 CO 0.04 0.41 -0.38 0.24 0.02 0.00 0.00 177.57 177.90 1spg h MET 68 N 0.80 0.00 -0.08 1.57 2.07 -1.25 -1.81 114.93 116.24 1spg h MET 68 Ca 0.14 0.00 -0.17 0.00 -2.07 0.00 0.00 59.70 57.60 1spg h MET 68 Cb 0.59 0.00 -0.01 0.00 -1.87 0.00 0.00 31.60 30.31 1spg h MET 68 CO 0.04 0.38 -0.69 0.78 1.07 0.00 0.00 176.91 178.49 1spg h GLY 69 N 1.34 0.37 1.85 8.32 0.00 -1.03 -1.60 103.07 112.32 1spg h GLY 69 Ca -0.00 -0.51 -0.07 0.00 0.00 0.00 0.00 47.33 46.75 1spg h GLY 69 CO 0.05 0.45 -0.26 -1.33 0.00 0.00 0.00 176.54 175.45 1spg h GLY 70 N 1.39 0.19 1.87 4.60 0.00 -0.51 -2.26 103.07 108.34 1spg h GLY 70 Ca -0.02 -0.14 -0.20 0.00 0.00 0.00 0.00 47.33 46.96 1spg h GLY 70 CO 0.11 0.13 -0.94 1.41 0.00 0.00 0.00 176.54 177.26 1spg h LEU 71 N 0.16 0.16 -1.23 3.11 3.38 -1.18 -3.09 115.31 116.62 1spg h LEU 71 Ca 0.03 -0.14 -0.06 0.00 0.09 0.00 0.00 57.88 57.79 1spg h LEU 71 Cb 0.56 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.25 1spg h LEU 71 CO 0.04 1.00 -0.12 -0.78 0.09 0.00 0.00 178.44 178.67 1spg h ASP 72 N 0.05 0.36 -0.46 -0.43 3.58 -0.85 -1.55 116.42 117.13 1spg h ASP 72 Ca -0.04 -0.08 0.03 0.00 0.42 0.00 0.00 57.03 57.36 1spg h ASP 72 Cb 1.61 -0.10 -0.02 0.00 1.72 0.00 0.00 39.33 42.54 1spg h ASP 72 CO 0.13 0.52 0.31 -0.09 -2.88 0.00 0.00 179.24 177.23 1spg h ARG 73 N 0.36 0.48 0.14 0.28 2.43 -1.33 -1.11 114.38 115.62 1spg h ARG 73 Ca 0.07 -0.03 -0.22 0.00 -0.81 0.00 0.00 59.98 58.99 1spg h ARG 73 Cb 0.44 -0.11 0.02 0.00 -0.42 0.00 0.00 29.97 29.90 1spg h ARG 73 CO 0.03 0.32 -0.99 0.00 -1.51 0.00 0.00 179.97 177.81 1spg h ALA 74 N 1.74 -0.03 0.00 2.80 0.00 -1.46 -2.66 119.26 119.65 1spg h ALA 74 Ca 0.19 -0.80 -0.00 0.00 0.00 0.00 0.00 54.91 54.30 1spg h ALA 74 Cb 0.13 0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.12 1spg h ALA 74 CO -0.05 0.50 -0.01 0.28 0.00 0.00 0.00 179.25 179.98 1spg h VAL 75 N -0.33 0.41 0.00 0.00 2.07 -1.02 0.27 116.25 117.65 1spg h VAL 75 Ca -0.19 -0.03 -0.05 0.00 0.82 0.00 0.00 66.70 67.25 1spg h VAL 75 Cb 1.70 1.02 -0.01 0.00 -1.52 0.00 0.00 31.29 32.48 1spg h VAL 75 CO 0.13 0.01 -0.90 1.56 0.02 0.00 0.00 177.57 178.40 1spg h GLN 76 N 0.00 0.00 -1.52 1.57 1.08 -1.24 -3.38 115.11 111.62 1spg h GLN 76 Ca -0.00 0.00 -0.47 0.00 -1.45 0.00 0.00 58.65 56.73 1spg h GLN 76 Cb 0.02 0.00 -0.41 0.00 -0.05 0.00 0.00 27.48 27.04 1spg h GLN 76 CO 0.00 0.11 -1.01 0.09 -0.95 0.00 0.00 178.83 177.08 1spg n ASN 77 N -2.85 2.52 0.22 1.46 4.13 -0.23 -4.94 115.26 115.57 1spg n ASN 77 Ca -0.01 -3.15 0.12 0.00 1.68 0.00 0.00 54.58 53.21 1spg n ASN 77 Cb 0.63 -0.54 0.64 0.00 -1.54 0.00 0.00 39.78 38.98 1spg n ASN 77 CO 0.00 0.00 0.00 0.24 0.28 0.00 0.00 177.26 177.78 1spg h MET 78 N 2.89 0.00 -0.35 3.52 2.86 -1.21 -1.16 114.93 121.49 1spg h MET 78 Ca 0.07 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.71 1spg h MET 78 Cb 0.98 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.64 1spg h MET 78 CO 0.63 0.00 0.00 -0.25 1.06 0.00 0.00 176.91 178.35 1spg n ASP 79 N -2.43 3.35 -0.09 1.22 8.00 -1.26 -4.28 116.55 121.06 1spg n ASP 79 Ca -0.02 -2.32 0.00 0.00 0.71 0.00 0.00 54.79 53.16 1spg n ASP 79 Cb 0.21 -0.35 0.00 0.00 -0.02 0.00 0.00 41.12 40.96 1spg n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 1spg n ASN 80 N 0.28 0.00 -0.20 -2.24 4.05 -0.53 -4.66 115.26 111.96 1spg n ASN 80 Ca 0.16 -1.11 0.01 0.00 0.45 0.00 0.00 54.58 54.08 1spg n ASN 80 Cb 0.60 -0.02 0.04 0.00 1.23 0.00 0.00 39.78 41.62 1spg n ASN 80 CO 0.00 0.00 0.00 -0.38 -3.05 0.00 0.00 177.26 173.83 1spg n ILE 81 N 0.00 -0.26 -0.11 -1.44 5.41 -0.63 0.90 119.36 123.22 1spg n ILE 81 Ca 0.00 1.24 -0.08 0.00 1.00 0.00 0.00 62.75 64.91 1spg n ILE 81 Cb 0.52 -1.66 -0.01 0.00 -0.71 0.00 0.00 39.64 37.78 1spg n ILE 81 CO 0.00 0.00 0.00 0.11 0.00 0.00 0.00 176.55 176.66 1spg h LYS 82 N 0.00 0.48 -0.15 0.38 6.56 -1.92 0.82 116.57 122.73 1spg h LYS 82 Ca 0.21 -0.03 -0.16 0.00 -1.06 0.00 0.00 60.65 59.60 1spg h LYS 82 Cb 0.34 -0.11 -0.01 0.00 -0.57 0.00 0.00 32.23 31.89 1spg h LYS 82 CO -0.54 0.32 -0.59 -0.91 -2.06 0.00 0.00 179.45 175.67 1spg h ASN 83 N 0.48 0.56 1.11 0.86 4.21 0.10 -2.87 115.58 120.03 1spg h ASN 83 Ca 0.13 -0.32 0.00 0.00 1.21 0.00 0.00 56.30 57.33 1spg h ASN 83 Cb -0.05 -0.16 0.00 0.00 -1.12 0.00 0.00 38.32 36.99 1spg h ASN 83 CO -0.03 1.03 0.00 1.33 -1.29 0.00 0.00 177.43 178.47 1spg n VAL 84 N -3.93 0.59 -0.67 2.81 0.24 -0.32 -1.65 118.33 115.39 1spg n VAL 84 Ca -0.03 -0.05 0.08 0.00 -2.04 0.00 0.00 64.34 62.29 1spg n VAL 84 Cb 0.63 -0.76 0.37 0.00 -1.47 0.00 0.00 33.84 32.61 1spg n VAL 84 CO 0.00 0.00 0.00 -1.22 -2.14 0.00 0.00 176.83 173.47 1spg n TYR 85 N -2.05 1.75 -0.36 6.34 4.02 0.22 -4.54 117.16 122.55 1spg n TYR 85 Ca 0.05 -0.64 0.09 0.00 -0.01 0.00 0.00 57.90 57.39 1spg n TYR 85 Cb 0.34 -0.38 0.26 0.00 -0.02 0.00 0.00 39.34 39.54 1spg n TYR 85 CO 0.00 0.00 0.00 -0.22 -1.01 0.00 0.00 176.86 175.63 1spg h LYS 86 N 3.87 0.90 0.05 -0.72 3.64 -1.26 -1.18 116.57 121.88 1spg h LYS 86 Ca 0.00 -0.05 -0.18 0.00 -1.27 0.00 0.00 60.65 59.15 1spg h LYS 86 Cb 1.69 -0.20 0.02 0.00 -0.41 0.00 0.00 32.23 33.33 1spg h LYS 86 CO 0.36 0.59 -0.73 1.96 -2.27 0.00 0.00 179.45 179.37 1spg h GLN 87 N 0.93 0.39 -0.08 1.90 7.50 -1.84 -3.21 115.11 120.69 1spg h GLN 87 Ca 0.52 -0.50 -0.04 0.00 0.50 0.00 0.00 58.65 59.14 1spg h GLN 87 Cb 0.62 0.16 -0.01 0.00 0.05 0.00 0.00 27.48 28.30 1spg h GLN 87 CO -0.30 1.17 -0.14 -0.07 -1.50 0.00 0.00 178.83 177.99 1spg h LEU 88 N -0.16 0.12 0.76 1.46 3.38 -1.81 -1.48 115.31 117.58 1spg h LEU 88 Ca -0.11 -0.02 -0.04 0.00 0.09 0.00 0.00 57.88 57.81 1spg h LEU 88 Cb 1.47 -0.03 0.01 0.00 0.09 0.00 0.00 40.66 42.20 1spg h LEU 88 CO 0.14 0.27 -0.37 -1.28 0.09 0.00 0.00 178.44 177.29 1spg h SER 89 N 0.12 -0.87 -0.47 -0.43 0.87 -1.29 -2.55 113.55 108.93 1spg h SER 89 Ca 0.03 0.03 0.09 0.00 -1.23 0.00 0.00 61.79 60.70 1spg h SER 89 Cb 0.32 0.22 -0.10 0.00 -0.44 0.00 0.00 62.40 62.40 1spg h SER 89 CO 0.02 -0.55 -0.32 0.40 -0.53 0.00 0.00 176.83 175.85 1spg h ILE 90 N -1.17 0.22 0.00 2.23 2.04 -1.52 0.29 117.51 119.60 1spg h ILE 90 Ca -0.10 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.76 1spg h ILE 90 Cb 0.79 0.22 0.00 0.00 -0.74 0.00 0.00 36.82 37.08 1spg h ILE 90 CO 0.17 0.00 0.00 1.17 0.00 0.00 0.00 178.15 179.49 1spg n LYS 91 N -5.42 0.00 -0.30 2.37 3.00 -0.57 0.49 118.16 117.73 1spg n LYS 91 Ca 0.02 0.64 0.08 0.00 -0.00 0.00 0.00 58.31 59.05 1spg n LYS 91 Cb 0.34 -1.45 0.30 0.00 0.00 0.00 0.00 35.03 34.22 1spg n LYS 91 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 1spg h HIS 92 N 0.00 0.97 -0.00 5.64 3.86 -1.28 0.99 115.15 125.32 1spg h HIS 92 Ca 0.00 0.03 0.00 0.00 -1.16 0.00 0.00 60.37 59.24 1spg h HIS 92 Cb 0.00 -0.31 0.00 0.00 1.06 0.00 0.00 27.41 28.16 1spg h HIS 92 CO -0.19 0.43 -0.62 0.43 0.86 0.00 0.00 177.93 178.84 1spg n SER 93 N -4.55 0.68 -0.01 2.45 7.64 0.10 -0.79 113.62 119.15 1spg n SER 93 Ca 0.16 -0.84 -0.00 0.00 1.01 0.00 0.00 58.87 59.20 1spg n SER 93 Cb 0.33 0.97 -0.01 0.00 -1.01 0.00 0.00 64.21 64.49 1spg n SER 93 CO 0.00 0.00 0.00 1.21 -3.01 0.00 0.00 175.04 173.24 1spg n GLU 94 N -1.26 2.84 -0.09 1.43 2.13 0.18 -3.31 120.64 122.57 1spg n GLU 94 Ca 0.03 -0.00 -0.14 0.00 0.66 0.00 0.00 57.16 57.70 1spg n GLU 94 Cb 0.21 -1.04 -0.05 0.00 0.27 0.00 0.00 31.44 30.83 1spg n GLU 94 CO 0.00 0.00 0.00 1.63 -0.41 0.00 0.00 177.13 178.35 1spg n LYS 95 N -1.95 0.47 0.09 5.31 4.01 -0.42 -4.74 118.16 120.92 1spg n LYS 95 Ca -0.02 0.19 -0.17 0.00 -0.51 0.00 0.00 58.31 57.80 1spg n LYS 95 Cb 0.44 -1.30 -0.10 0.00 -0.51 0.00 0.00 35.03 33.55 1spg n LYS 95 CO 0.00 0.00 0.00 0.82 -1.11 0.00 0.00 177.40 177.11 1spg h ILE 96 N -0.85 1.40 -4.53 -0.18 2.04 -1.00 -3.49 117.51 110.90 1spg h ILE 96 Ca -0.21 -2.67 -0.19 0.00 1.00 0.00 0.00 64.86 62.79 1spg h ILE 96 Cb 1.09 2.69 0.12 0.00 -0.74 0.00 0.00 36.82 39.98 1spg h ILE 96 CO -0.13 0.79 -0.54 1.41 0.00 0.00 0.00 178.15 179.68 1spg n HIS 97 N -3.69 -1.56 -2.66 1.37 8.25 0.03 -4.99 115.22 111.97 1spg n HIS 97 Ca -0.09 0.59 -0.42 0.00 -0.26 0.00 0.00 57.72 57.54 1spg n HIS 97 Cb 0.95 -3.79 -0.03 0.00 1.12 0.00 0.00 29.99 28.24 1spg n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1spg s VAL 98 N -3.25 4.73 0.23 1.59 1.01 -0.05 -4.98 120.40 119.68 1spg s VAL 98 Ca 0.17 2.00 -0.32 0.00 0.00 0.00 0.00 61.98 63.83 1spg s VAL 98 Cb -0.02 -4.28 -0.12 0.00 0.00 0.00 0.00 36.38 31.95 1spg s VAL 98 CO 0.49 0.01 1.61 -0.67 0.00 0.00 0.00 175.10 176.54 1spg n ASP 99 N 5.00 3.61 -0.34 3.32 2.03 -1.26 -4.81 116.55 124.09 1spg n ASP 99 Ca 0.09 1.10 0.09 0.00 0.52 0.00 0.00 54.79 56.60 1spg n ASP 99 Cb 0.49 -1.53 0.20 0.00 -0.72 0.00 0.00 41.12 39.56 1spg n ASP 99 CO 0.00 0.00 0.00 -0.65 -1.92 0.00 0.00 177.20 174.63 1spg h PRO 100 N 5.62 0.01 0.00 -0.67 0.11 -1.97 0.78 132.00 135.88 1spg h PRO 100 Ca -0.45 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 1spg h PRO 100 Cb 1.23 -0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.34 1spg h PRO 100 CO 0.86 0.01 0.20 0.22 -0.21 0.00 0.00 178.00 179.08 1spg h ASP 101 N 0.01 0.00 0.65 -2.05 3.58 -1.95 0.66 116.42 117.32 1spg h ASP 101 Ca 0.52 0.00 -0.12 0.00 0.42 0.00 0.00 57.03 57.85 1spg h ASP 101 Cb 0.94 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 41.97 1spg h ASP 101 CO -0.94 0.00 -0.55 0.78 -2.88 0.00 0.00 179.24 175.64 1spg h ASN 102 N 0.00 0.00 -0.85 2.28 2.35 -1.18 -2.27 115.58 115.91 1spg h ASN 102 Ca 0.00 0.00 -0.02 0.00 -0.55 0.00 0.00 56.30 55.73 1spg h ASN 102 Cb 0.40 0.00 -0.04 0.00 0.05 0.00 0.00 38.32 38.72 1spg h ASN 102 CO 0.00 0.55 0.47 -0.26 -1.65 0.00 0.00 177.43 176.54 1spg h PHE 103 N 0.00 1.18 -0.26 1.19 0.04 -1.01 0.05 116.94 118.13 1spg h PHE 103 Ca -0.01 -0.03 -0.03 0.00 2.80 0.00 0.00 57.97 60.70 1spg h PHE 103 Cb 1.03 -0.38 -0.01 0.00 2.20 0.00 0.00 35.95 38.79 1spg h PHE 103 CO 0.00 0.82 0.03 -0.09 -0.60 0.00 0.00 178.31 178.47 1spg h ARG 104 N 1.19 0.43 -0.15 1.51 2.43 -1.58 0.01 114.38 118.23 1spg h ARG 104 Ca 0.30 -0.12 0.02 0.00 -0.81 0.00 0.00 59.98 59.36 1spg h ARG 104 Cb 0.03 -0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 29.52 1spg h ARG 104 CO -0.05 0.57 0.04 -0.07 -1.51 0.00 0.00 179.97 178.96 1spg h LEU 105 N 0.23 0.04 -0.93 3.80 3.38 -0.76 0.25 115.31 121.32 1spg h LEU 105 Ca 0.08 0.02 -0.09 0.00 0.09 0.00 0.00 57.88 57.98 1spg h LEU 105 Cb 0.36 0.02 -0.02 0.00 0.09 0.00 0.00 40.66 41.11 1spg h LEU 105 CO 0.01 0.04 -0.16 0.25 0.09 0.00 0.00 178.44 178.68 1spg h LEU 106 N 0.11 0.60 -0.78 1.67 5.85 -0.99 -0.89 115.31 120.89 1spg h LEU 106 Ca 0.07 -0.18 0.03 0.00 0.84 0.00 0.00 57.88 58.64 1spg h LEU 106 Cb 0.05 -0.16 -0.05 0.00 0.37 0.00 0.00 40.66 40.87 1spg h LEU 106 CO -0.08 0.78 0.49 1.23 -0.34 0.00 0.00 178.44 180.52 1spg h GLY 107 N 0.97 1.13 0.99 3.75 0.00 -0.02 -1.01 103.07 108.87 1spg h GLY 107 Ca 0.09 -0.37 -0.08 0.00 0.00 0.00 0.00 47.33 46.97 1spg h GLY 107 CO 0.04 0.31 -0.02 0.83 0.00 0.00 0.00 176.54 177.71 1spg h GLU 108 N 0.96 0.82 -0.73 4.80 5.08 0.05 -2.40 114.58 123.15 1spg h GLU 108 Ca 0.31 -0.27 -0.05 0.00 -1.00 0.00 0.00 59.36 58.35 1spg h GLU 108 Cb 0.02 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.17 1spg h GLU 108 CO -0.11 0.88 0.24 0.82 -1.00 0.00 0.00 179.01 179.84 1spg h ILE 109 N 0.66 1.26 -0.20 3.13 2.04 -0.68 -0.18 117.51 123.53 1spg h ILE 109 Ca 0.13 -0.88 -0.01 0.00 1.00 0.00 0.00 64.86 65.09 1spg h ILE 109 Cb 0.52 0.45 -0.01 0.00 -0.74 0.00 0.00 36.82 37.05 1spg h ILE 109 CO 0.03 0.35 0.08 0.40 0.00 0.00 0.00 178.15 179.00 1spg h ILE 110 N 1.07 1.17 -0.78 -0.67 2.04 -1.14 0.12 117.51 119.31 1spg h ILE 110 Ca 0.24 -0.52 0.07 0.00 1.00 0.00 0.00 64.86 65.64 1spg h ILE 110 Cb 0.29 1.14 -0.06 0.00 -0.74 0.00 0.00 36.82 37.44 1spg h ILE 110 CO -0.01 0.17 0.47 0.74 0.00 0.00 0.00 178.15 179.51 1spg h THR 111 N 0.17 1.00 -0.27 -0.27 2.02 -1.16 0.54 112.91 114.93 1spg h THR 111 Ca 0.07 -0.29 -0.02 0.00 0.77 0.00 0.00 66.41 66.94 1spg h THR 111 Cb 0.19 0.08 -0.01 0.00 -1.74 0.00 0.00 68.15 66.67 1spg h THR 111 CO -0.00 0.15 0.08 -0.03 0.37 0.00 0.00 175.52 176.09 1spg h MET 112 N 0.84 0.42 -0.33 6.66 -1.53 -0.71 0.15 114.93 120.44 1spg h MET 112 Ca 0.35 -0.09 -0.04 0.00 -3.44 0.00 0.00 59.70 56.48 1spg h MET 112 Cb 0.20 -0.06 -0.02 0.00 -0.55 0.00 0.00 31.60 31.18 1spg h MET 112 CO -0.19 0.49 0.05 0.00 0.14 0.00 0.00 176.91 177.40 1spg h VAL 114 N 0.47 1.27 -0.09 0.00 2.07 0.38 -2.68 116.25 117.69 1spg h VAL 114 Ca 0.11 -1.37 -0.02 0.00 0.82 0.00 0.00 66.70 66.24 1spg h VAL 114 Cb 0.23 1.29 -0.00 0.00 -1.52 0.00 0.00 31.29 31.28 1spg h VAL 114 CO 0.00 0.45 -0.01 1.23 0.02 0.00 0.00 177.57 179.26 1spg h GLY 115 N 0.98 0.18 2.00 2.17 0.00 0.11 -2.45 103.07 106.06 1spg h GLY 115 Ca 0.08 -0.14 0.00 0.00 0.00 0.00 0.00 47.33 47.27 1spg h GLY 115 CO 0.06 0.13 0.00 0.00 0.00 0.00 0.00 176.54 176.73 1spg h ALA 116 N 0.71 1.00 0.01 3.60 0.00 -0.90 -1.35 119.26 122.33 1spg h ALA 116 Ca 0.02 0.00 -0.12 0.00 0.00 0.00 0.00 54.91 54.82 1spg h ALA 116 Cb 0.38 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 1spg h ALA 116 CO 0.01 0.00 -0.63 -0.22 0.00 0.00 0.00 179.25 178.40 1spg h LYS 117 N 0.00 0.02 0.00 0.00 1.63 -1.27 -3.42 116.57 113.53 1spg h LYS 117 Ca 0.00 -0.03 -0.21 0.00 -0.85 0.00 0.00 60.65 59.56 1spg h LYS 117 Cb 0.29 0.01 -0.04 0.00 -0.60 0.00 0.00 32.23 31.89 1spg h LYS 117 CO 0.00 1.01 -1.70 1.19 -3.45 0.00 0.00 179.45 176.50 1spg n PHE 118 N -4.49 0.72 0.00 1.91 3.72 -0.94 -5.10 117.46 113.27 1spg n PHE 118 Ca -0.21 0.24 0.00 0.00 -0.05 0.00 0.00 57.45 57.44 1spg n PHE 118 Cb 0.59 -1.04 0.00 0.00 -0.94 0.00 0.00 39.48 38.09 1spg n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1spg n GLY 119 N 1.48 -0.22 0.00 1.37 0.00 -0.51 -4.44 105.19 102.86 1spg n GLY 119 Ca -0.15 -1.78 0.06 0.00 0.00 0.00 0.00 46.02 44.15 1spg n GLY 119 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1spg n PRO 120 N -0.16 0.02 0.00 1.61 -0.02 -1.26 -1.20 135.00 133.99 1spg n PRO 120 Ca 0.00 0.26 0.12 0.00 -2.02 0.00 0.00 63.50 61.85 1spg n PRO 120 Cb 0.00 -1.50 0.06 0.00 -0.02 0.00 0.00 33.50 32.04 1spg n PRO 120 CO 0.00 0.00 0.00 0.43 1.98 0.00 0.00 175.50 177.91 1spg n SER 121 N -1.47 2.54 0.00 2.55 7.64 -1.26 -3.87 113.62 119.74 1spg n SER 121 Ca 0.04 -1.77 0.00 0.00 1.01 0.00 0.00 58.87 58.15 1spg n SER 121 Cb 0.15 0.21 0.00 0.00 -1.01 0.00 0.00 64.21 63.57 1spg n SER 121 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1spg n ALA 122 N 0.71 2.62 -2.71 -0.43 0.00 -1.18 -4.81 120.51 114.71 1spg n ALA 122 Ca 0.12 0.00 -0.43 0.00 0.00 0.00 0.00 53.44 53.13 1spg n ALA 122 Cb 0.54 0.39 0.00 0.00 0.00 0.00 0.00 19.45 20.38 1spg n ALA 122 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1spg n PHE 123 N -2.66 3.67 -2.05 0.00 7.35 -0.34 -4.82 117.46 118.60 1spg n PHE 123 Ca 0.00 -3.03 -0.28 0.00 -0.76 0.00 0.00 57.45 53.38 1spg n PHE 123 Cb 0.39 -1.90 0.07 0.00 0.35 0.00 0.00 39.48 38.39 1spg n PHE 123 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1spg s THR 124 N 0.14 2.54 0.40 -2.13 -4.23 -1.25 -4.45 115.64 106.65 1spg s THR 124 Ca 0.39 -0.00 0.09 0.00 -1.18 0.00 0.00 61.69 60.99 1spg s THR 124 Cb 0.03 -3.14 0.30 0.00 1.34 0.00 0.00 72.50 71.04 1spg s THR 124 CO 0.01 -0.16 1.98 -0.65 -0.54 0.00 0.00 174.62 175.26 1spg h PRO 125 N -0.74 0.57 -0.35 3.99 0.11 -1.94 0.15 132.00 133.80 1spg h PRO 125 Ca -0.45 -0.03 -0.05 0.00 0.11 0.00 0.00 66.00 65.58 1spg h PRO 125 Cb 1.30 -0.13 -0.01 0.00 0.11 0.00 0.00 31.00 32.27 1spg h PRO 125 CO 0.63 0.38 0.04 0.93 -0.21 0.00 0.00 178.00 179.77 1spg h GLU 126 N 0.59 0.59 0.25 1.05 4.39 -1.97 -0.13 114.58 119.35 1spg h GLU 126 Ca 0.27 -0.17 -0.01 0.00 0.34 0.00 0.00 59.36 59.79 1spg h GLU 126 Cb 0.31 -0.06 0.00 0.00 -0.10 0.00 0.00 28.75 28.90 1spg h GLU 126 CO -0.08 0.68 -0.12 0.82 -1.16 0.00 0.00 179.01 179.15 1spg h ILE 127 N 0.42 0.74 -1.14 3.13 1.08 -1.71 -2.87 117.51 117.15 1spg h ILE 127 Ca 0.10 -0.82 0.37 0.00 -0.39 0.00 0.00 64.86 64.12 1spg h ILE 127 Cb 0.39 1.15 -0.13 0.00 -3.07 0.00 0.00 36.82 35.16 1spg h ILE 127 CO 0.01 0.16 0.71 -0.74 -0.69 0.00 0.00 178.15 177.59 1spg h HIS 128 N -0.81 0.70 0.03 1.37 2.76 -0.65 0.13 115.15 118.69 1spg h HIS 128 Ca -0.03 0.03 -0.00 0.00 -2.20 0.00 0.00 60.37 58.16 1spg h HIS 128 Cb 0.51 -0.18 0.00 0.00 1.55 0.00 0.00 27.41 29.29 1spg h HIS 128 CO 0.05 -0.17 -0.02 1.49 -1.30 0.00 0.00 177.93 177.98 1spg h GLU 129 N 0.21 -0.04 -0.74 5.26 4.81 -0.91 -1.26 114.58 121.91 1spg h GLU 129 Ca 0.76 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.96 1spg h GLU 129 Cb 2.08 0.01 -0.03 0.00 0.63 0.00 0.00 28.75 31.43 1spg h GLU 129 CO -0.48 0.35 0.34 0.00 -0.73 0.00 0.00 179.01 178.49 1spg h ALA 130 N 0.51 0.95 -0.54 2.92 0.00 -0.64 -2.48 119.26 119.99 1spg h ALA 130 Ca -0.00 -0.16 -0.00 0.00 0.00 0.00 0.00 54.91 54.75 1spg h ALA 130 Cb 0.41 -0.29 -0.03 0.00 0.00 0.00 0.00 17.79 17.88 1spg h ALA 130 CO 0.01 0.52 0.33 2.35 0.00 0.00 0.00 179.25 182.46 1spg h TRP 131 N 1.04 0.70 -0.37 0.00 -0.00 -0.93 -1.72 115.95 114.67 1spg h TRP 131 Ca 0.25 0.00 -0.09 0.00 -0.00 0.00 0.00 58.89 59.06 1spg h TRP 131 Cb 0.13 -0.23 -0.02 0.00 -0.00 0.00 0.00 29.16 29.05 1spg h TRP 131 CO 0.01 0.47 -0.14 0.37 -0.00 0.00 0.00 178.44 179.15 1spg h GLN 132 N 0.73 0.67 -0.14 2.65 5.75 -1.01 -0.95 115.11 122.80 1spg h GLN 132 Ca 0.19 -0.22 -0.08 0.00 -0.15 0.00 0.00 58.65 58.39 1spg h GLN 132 Cb -0.03 -0.06 -0.01 0.00 1.07 0.00 0.00 27.48 28.45 1spg h GLN 132 CO -0.04 0.78 -0.27 -0.22 -2.65 0.00 0.00 178.83 176.44 1spg h LYS 133 N 0.60 0.26 0.52 1.69 3.64 -1.08 -1.63 116.57 120.58 1spg h LYS 133 Ca 0.10 -0.09 -0.03 0.00 -1.27 0.00 0.00 60.65 59.37 1spg h LYS 133 Cb 0.58 -0.02 0.01 0.00 -0.41 0.00 0.00 32.23 32.39 1spg h LYS 133 CO 0.04 0.51 -0.25 0.35 -2.27 0.00 0.00 179.45 177.83 1spg h PHE 134 N 0.23 -0.65 -0.78 1.91 3.57 -0.40 -2.92 116.94 117.90 1spg h PHE 134 Ca 0.04 -0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.53 1spg h PHE 134 Cb 0.60 0.21 -0.04 0.00 2.79 0.00 0.00 35.95 39.51 1spg h PHE 134 CO 0.01 -0.32 0.52 -0.07 -2.23 0.00 0.00 178.31 176.21 1spg h LEU 135 N -0.98 0.88 -1.19 0.59 -0.00 -1.16 -2.03 115.31 111.42 1spg h LEU 135 Ca -0.07 -0.02 0.10 0.00 -0.00 0.00 0.00 57.88 57.89 1spg h LEU 135 Cb 0.62 -0.22 -0.07 0.00 -0.00 0.00 0.00 40.66 41.00 1spg h LEU 135 CO 0.12 0.63 0.58 0.00 -0.00 0.00 0.00 178.44 179.77 1spg h ALA 136 N 1.52 1.64 -0.06 1.53 0.00 -1.30 0.26 119.26 122.85 1spg h ALA 136 Ca 0.29 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 55.17 1spg h ALA 136 Cb -0.08 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.50 1spg h ALA 136 CO -0.07 0.17 -0.07 0.28 0.00 0.00 0.00 179.25 179.56 1spg h VAL 137 N 0.88 1.39 0.10 0.00 2.07 -1.20 -2.35 116.25 117.13 1spg h VAL 137 Ca 0.42 -1.27 0.02 0.00 0.82 0.00 0.00 66.70 66.70 1spg h VAL 137 Cb 0.43 2.10 -0.04 0.00 -1.52 0.00 0.00 31.29 32.27 1spg h VAL 137 CO -0.18 0.35 -0.27 0.58 0.02 0.00 0.00 177.57 178.07 1spg h VAL 138 N -0.31 0.41 -0.67 2.57 2.07 -0.70 0.44 116.25 120.06 1spg h VAL 138 Ca 0.01 0.00 0.14 0.00 0.82 0.00 0.00 66.70 67.66 1spg h VAL 138 Cb 0.59 0.41 -0.10 0.00 -1.52 0.00 0.00 31.29 30.68 1spg h VAL 138 CO 0.02 0.00 0.15 0.58 0.02 0.00 0.00 177.57 178.34 1spg h VAL 139 N -0.46 0.58 -0.59 2.57 2.07 -0.56 0.06 116.25 119.91 1spg h VAL 139 Ca 0.04 -0.09 -0.09 0.00 0.82 0.00 0.00 66.70 67.37 1spg h VAL 139 Cb 0.50 0.28 -0.02 0.00 -1.52 0.00 0.00 31.29 30.53 1spg h VAL 139 CO -0.17 0.05 0.01 -1.28 0.02 0.00 0.00 177.57 176.20 1spg h SER 140 N 0.27 1.00 0.86 0.57 0.87 -0.86 -2.84 113.55 113.43 1spg h SER 140 Ca 0.37 -0.28 -0.05 0.00 -1.23 0.00 0.00 61.79 60.60 1spg h SER 140 Cb 0.59 -0.27 -0.01 0.00 -0.44 0.00 0.00 62.40 62.27 1spg h SER 140 CO -0.46 1.05 -0.22 0.00 -0.53 0.00 0.00 176.83 176.68 1spg h ALA 141 N 1.05 1.04 0.00 6.23 0.00 0.62 -3.18 119.26 125.02 1spg h ALA 141 Ca 0.17 -0.20 -0.12 0.00 0.00 0.00 0.00 54.91 54.76 1spg h ALA 141 Cb 0.54 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 1spg h ALA 141 CO 0.03 0.27 -0.58 -0.07 0.00 0.00 0.00 179.25 178.90 1spg h LEU 142 N 0.00 0.00-10.09 0.00 3.38 -0.81 -3.40 115.31 104.40 1spg h LEU 142 Ca -0.00 0.00 -0.52 0.00 0.09 0.00 0.00 57.88 57.45 1spg h LEU 142 Cb 0.70 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.41 1spg h LEU 142 CO 0.03 0.58 -0.41 -0.83 0.09 0.00 0.00 178.44 177.89 1spg s GLY 143 N -4.49 2.21 0.00 0.83 0.00 -1.19 -4.11 107.32 100.57 1spg s GLY 143 Ca 0.02 -1.96 0.00 0.00 0.00 0.00 0.00 44.72 42.78 1spg s GLY 143 CO 0.75 -1.77 0.00 -2.13 0.00 0.00 0.00 173.10 169.95 1spg n ARG 144 N -1.45 0.00 0.26 2.90 0.63 -1.26 -4.98 116.66 112.76 1spg n ARG 144 Ca 0.02 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.95 1spg n ARG 144 Cb 0.63 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.54 1spg n ARG 144 CO 0.00 0.00 0.00 1.04 -2.51 0.00 0.00 177.63 176.16 1spg n GLN 145 N 0.00 0.02 -0.06 -0.14 1.13 -1.26 -2.68 117.38 114.39 1spg n GLN 145 Ca 0.00 0.76 -0.13 0.00 -1.94 0.00 0.00 57.00 55.69 1spg n GLN 145 Cb 0.00 -2.12 -0.12 0.00 0.11 0.00 0.00 30.24 28.11 1spg n GLN 145 CO 0.00 0.00 0.00 0.10 -1.44 0.00 0.00 177.06 175.72 1spg h TYR 146 N 0.00 -0.01 0.00 1.08 -0.00 -1.95 -3.47 116.97 112.63 1spg h TYR 146 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 58.73 58.73 1spg h TYR 146 Cb 1.63 0.00 0.00 0.00 0.00 0.00 0.00 36.73 38.36 1spg h TYR 146 CO 0.00 0.85 0.00 0.72 -0.00 0.00 0.00 178.16 179.73