#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2ppb s GLU 3 N 0.00 3.35 0.21 0.00 0.41 -1.26 -5.05 118.70 116.35 2ppb s GLU 3 Ca 0.00 -0.57 -0.32 0.00 -0.41 0.00 0.00 54.97 53.67 2ppb s GLU 3 Cb 0.00 -2.72 -0.13 0.00 -1.78 0.00 0.00 34.13 29.49 2ppb s GLU 3 CO 0.00 0.13 1.51 -2.30 -0.49 0.00 0.00 175.26 174.11 2ppb n PRO 4 N -1.72 2.16 -2.65 0.39 -0.02 -1.26 -3.68 135.00 128.22 2ppb n PRO 4 Ca -0.04 0.77 -0.01 0.00 -2.02 0.00 0.00 63.50 62.20 2ppb n PRO 4 Cb 0.57 -2.50 -0.00 0.00 -0.02 0.00 0.00 33.50 31.55 2ppb n PRO 4 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2ppb n GLY 5 N 2.79 -0.00 0.31 -1.23 0.00 -1.26 -4.73 105.19 101.07 2ppb n GLY 5 Ca 0.14 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.27 2ppb n GLY 5 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 2ppb h ILE 6 N 1.14 0.93 0.25 -0.61 6.09 -1.99 0.36 117.51 123.69 2ppb h ILE 6 Ca -0.01 -0.05 -0.01 0.00 -1.37 0.00 0.00 64.86 63.41 2ppb h ILE 6 Cb 0.03 0.76 0.00 0.00 0.47 0.00 0.00 36.82 38.08 2ppb h ILE 6 CO 0.01 0.03 -0.12 0.44 -3.07 0.00 0.00 178.15 175.44 2ppb h ASP 7 N 0.16 -0.29 -0.68 2.19 3.32 -1.91 0.26 116.42 119.47 2ppb h ASP 7 Ca 0.13 -0.17 0.15 0.00 0.02 0.00 0.00 57.03 57.16 2ppb h ASP 7 Cb 0.33 0.07 -0.11 0.00 0.22 0.00 0.00 39.33 39.84 2ppb h ASP 7 CO -0.02 0.02 0.05 0.11 -1.72 0.00 0.00 179.24 177.68 2ppb h LYS 8 N -0.61 0.15 -0.13 3.56 1.57 -1.66 0.74 116.57 120.19 2ppb h LYS 8 Ca -0.03 -0.01 -0.00 0.00 -1.87 0.00 0.00 60.65 58.73 2ppb h LYS 8 Cb 0.44 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 32.71 2ppb h LYS 8 CO 0.06 0.10 0.08 -0.07 -0.57 0.00 0.00 179.45 179.04 2ppb h LEU 9 N 0.15 0.16 -0.77 2.94 3.38 -0.74 -2.84 115.31 117.59 2ppb h LEU 9 Ca 0.37 -0.06 0.10 0.00 0.09 0.00 0.00 57.88 58.38 2ppb h LEU 9 Cb 0.62 -0.04 -0.07 0.00 0.09 0.00 0.00 40.66 41.26 2ppb h LEU 9 CO -0.56 0.17 0.41 -0.26 0.09 0.00 0.00 178.44 178.29 2ppb h PHE 10 N 0.13 0.73 0.00 1.13 0.05 0.11 -1.17 116.94 117.92 2ppb h PHE 10 Ca 0.05 0.03 -0.03 0.00 3.82 0.00 0.00 57.97 61.84 2ppb h PHE 10 Cb 0.04 -0.21 -0.00 0.00 2.00 0.00 0.00 35.95 37.78 2ppb h PHE 10 CO -0.05 0.27 -0.12 0.78 -0.18 0.00 0.00 178.31 179.01 2ppb h GLY 11 N 0.68 0.00 2.00 -1.45 0.00 -0.78 -3.03 103.07 100.49 2ppb h GLY 11 Ca 0.38 0.00 -0.03 0.00 0.00 0.00 0.00 47.33 47.68 2ppb h GLY 11 CO -0.27 0.00 -0.16 -0.33 0.00 0.00 0.00 176.54 175.78 2ppb h MET 12 N 0.00 0.00 -6.21 4.80 2.86 -0.97 -3.45 114.93 111.96 2ppb h MET 12 Ca -0.00 0.00 -0.54 0.00 -2.06 0.00 0.00 59.70 57.10 2ppb h MET 12 Cb 0.56 0.00 -0.07 0.00 0.06 0.00 0.00 31.60 32.14 2ppb h MET 12 CO 0.02 0.16 -0.59 0.14 1.06 0.00 0.00 176.91 177.70 2ppb s VAL 13 N -3.63 3.99 0.17 -2.22 -7.23 -1.14 -5.04 120.40 105.30 2ppb s VAL 13 Ca 0.01 -1.59 0.08 0.00 -1.81 0.00 0.00 61.98 58.67 2ppb s VAL 13 Cb 0.10 -3.13 -0.15 0.00 0.56 0.00 0.00 36.38 33.76 2ppb s VAL 13 CO 0.61 -0.33 1.39 -2.24 -0.31 0.00 0.00 175.10 174.23 2ppb h ASP 14 N 1.80 0.01 -3.69 4.85 2.03 -1.87 -3.45 116.42 116.10 2ppb h ASP 14 Ca -0.47 -0.01 -0.23 0.00 -0.73 0.00 0.00 57.03 55.59 2ppb h ASP 14 Cb 1.24 -0.00 -0.29 0.00 -0.83 0.00 0.00 39.33 39.45 2ppb h ASP 14 CO 0.60 0.88 -0.67 -0.55 -1.03 0.00 0.00 179.24 178.47 2ppb s SER 15 N -6.77 -0.04 0.17 4.15 0.15 -1.26 -5.06 113.70 105.04 2ppb s SER 15 Ca 0.00 0.10 -0.24 0.00 0.70 0.00 0.00 55.95 56.51 2ppb s SER 15 Cb 0.11 0.08 0.05 0.00 -1.71 0.00 0.00 66.02 64.55 2ppb s SER 15 CO 0.80 -0.04 1.59 0.50 1.20 0.00 0.00 173.24 177.29 2ppb h LYS 16 N 6.34 -0.25 0.00 5.44 3.64 -1.89 -0.38 116.57 129.48 2ppb h LYS 16 Ca -0.29 0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.11 2ppb h LYS 16 Cb 1.19 0.06 0.00 0.00 -0.41 0.00 0.00 32.23 33.07 2ppb h LYS 16 CO 0.48 -0.17 0.00 0.66 -2.27 0.00 0.00 179.45 178.15 2ppb n TYR 17 N -5.42 0.26 0.14 1.91 4.01 -1.26 -1.08 117.16 115.72 2ppb n TYR 17 Ca 0.01 0.13 -0.25 0.00 -0.16 0.00 0.00 57.90 57.63 2ppb n TYR 17 Cb 0.35 -0.70 -0.16 0.00 -0.31 0.00 0.00 39.34 38.51 2ppb n TYR 17 CO 0.00 0.00 0.00 -0.09 -0.46 0.00 0.00 176.86 176.31 2ppb h ARG 18 N 0.00 0.54 -0.59 -0.72 2.43 -1.49 -3.16 114.38 111.39 2ppb h ARG 18 Ca 0.00 -0.92 0.10 0.00 -0.81 0.00 0.00 59.98 58.35 2ppb h ARG 18 Cb 0.08 0.34 -0.08 0.00 -0.42 0.00 0.00 29.97 29.90 2ppb h ARG 18 CO 0.00 1.44 0.17 1.25 -1.51 0.00 0.00 179.97 181.32 2ppb h LEU 19 N 0.15 0.10 -0.49 3.80 5.85 -1.06 -0.59 115.31 123.07 2ppb h LEU 19 Ca -0.27 0.09 0.04 0.00 0.84 0.00 0.00 57.88 58.59 2ppb h LEU 19 Cb 2.17 0.11 -0.04 0.00 0.37 0.00 0.00 40.66 43.27 2ppb h LEU 19 CO 0.27 0.07 0.25 0.00 -0.34 0.00 0.00 178.44 178.69 2ppb h THR 20 N 0.32 0.97 -0.08 1.05 1.03 -1.63 -0.60 112.91 113.98 2ppb h THR 20 Ca 0.30 -0.17 0.03 0.00 -0.01 0.00 0.00 66.41 66.57 2ppb h THR 20 Cb 0.42 0.43 -0.04 0.00 -1.07 0.00 0.00 68.15 67.89 2ppb h THR 20 CO -0.35 0.09 -0.14 0.58 -0.01 0.00 0.00 175.52 175.69 2ppb h VAL 21 N 0.50 0.62 0.11 0.00 2.07 -1.12 -1.61 116.25 116.83 2ppb h VAL 21 Ca 0.21 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.73 2ppb h VAL 21 Cb 0.11 0.62 -0.01 0.00 -1.52 0.00 0.00 31.29 30.49 2ppb h VAL 21 CO -0.14 0.00 -0.20 0.58 0.02 0.00 0.00 177.57 177.83 2ppb h VAL 22 N -0.20 0.00 -0.86 2.57 2.07 -0.78 0.14 116.25 119.19 2ppb h VAL 22 Ca 0.07 0.00 0.23 0.00 0.82 0.00 0.00 66.70 67.82 2ppb h VAL 22 Cb 0.31 0.00 -0.14 0.00 -1.52 0.00 0.00 31.29 29.94 2ppb h VAL 22 CO -0.20 0.00 0.18 0.58 0.02 0.00 0.00 177.57 178.15 2ppb h VAL 23 N -0.33 0.29 0.17 2.57 2.07 -1.07 0.90 116.25 120.85 2ppb h VAL 23 Ca -0.01 -0.06 -0.01 0.00 0.82 0.00 0.00 66.70 67.44 2ppb h VAL 23 Cb 0.31 0.11 0.00 0.00 -1.52 0.00 0.00 31.29 30.19 2ppb h VAL 23 CO -0.07 0.03 -0.08 0.00 0.02 0.00 0.00 177.57 177.47 2ppb h ALA 24 N 1.78 -0.22 -0.41 1.67 0.00 -0.88 -0.14 119.26 121.05 2ppb h ALA 24 Ca 0.53 -0.15 -0.00 0.00 0.00 0.00 0.00 54.91 55.29 2ppb h ALA 24 Cb 1.05 0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.91 2ppb h ALA 24 CO -0.68 -0.50 0.24 0.87 0.00 0.00 0.00 179.25 179.18 2ppb h LYS 25 N -0.48 0.56 0.02 0.00 1.57 0.20 -0.64 116.57 117.80 2ppb h LYS 25 Ca -0.02 -0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 58.71 2ppb h LYS 25 Cb 0.37 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.56 2ppb h LYS 25 CO 0.04 0.40 -0.01 -0.09 -0.57 0.00 0.00 179.45 179.22 2ppb h ARG 26 N 0.57 -0.03 -0.54 3.15 9.65 -0.66 -1.87 114.38 124.66 2ppb h ARG 26 Ca 0.15 0.00 0.08 0.00 -1.10 0.00 0.00 59.98 59.11 2ppb h ARG 26 Cb -0.01 0.01 -0.03 0.00 -1.39 0.00 0.00 29.97 28.55 2ppb h ARG 26 CO -0.03 0.25 0.36 0.00 2.80 0.00 0.00 179.97 183.36 2ppb h ALA 27 N 0.66 1.98 0.70 2.80 0.00 -0.65 0.11 119.26 124.86 2ppb h ALA 27 Ca -0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.86 2ppb h ALA 27 Cb 0.30 -0.09 0.01 0.00 0.00 0.00 0.00 17.79 18.00 2ppb h ALA 27 CO 0.00 -0.09 -0.34 1.96 0.00 0.00 0.00 179.25 180.79 2ppb h GLN 28 N 0.40 -0.90 0.00 0.00 4.20 -0.65 -2.79 115.11 115.36 2ppb h GLN 28 Ca 0.24 0.06 0.00 0.00 0.06 0.00 0.00 58.65 59.01 2ppb h GLN 28 Cb 0.43 0.21 0.00 0.00 0.30 0.00 0.00 27.48 28.42 2ppb h GLN 28 CO -0.06 -0.59 0.00 -0.56 -0.67 0.00 0.00 178.83 176.95 2ppb h GLN 29 N -0.98 0.00 -0.80 1.46 3.07 -0.75 -2.55 115.11 114.55 2ppb h GLN 29 Ca -0.10 0.00 -0.01 0.00 0.09 0.00 0.00 58.65 58.63 2ppb h GLN 29 Cb 0.73 0.00 -0.04 0.00 0.08 0.00 0.00 27.48 28.25 2ppb h GLN 29 CO 0.16 0.00 0.45 -0.07 0.09 0.00 0.00 178.83 179.46 2ppb h LEU 30 N 0.00 0.99 0.00 0.06 3.38 -0.53 -3.23 115.31 115.98 2ppb h LEU 30 Ca 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 57.88 2ppb h LEU 30 Cb 0.44 -0.25 0.00 0.00 0.09 0.00 0.00 40.66 40.94 2ppb h LEU 30 CO 0.00 0.79 -0.06 -0.07 0.09 0.00 0.00 178.44 179.19 2ppb h LEU 31 N 1.11 0.00 0.00 1.67 3.38 -1.34 -2.82 115.31 117.30 2ppb h LEU 31 Ca 0.28 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.25 2ppb h LEU 31 Cb 0.01 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.76 2ppb h LEU 31 CO -0.05 0.48 0.00 -1.14 0.09 0.00 0.00 178.44 177.83 2ppb n ARG 32 N -4.51 0.00 0.00 1.13 0.63 -1.02 -1.37 116.66 111.53 2ppb n ARG 32 Ca -0.01 0.71 0.00 0.00 -0.92 0.00 0.00 57.85 57.63 2ppb n ARG 32 Cb 0.03 -1.29 0.00 0.00 0.45 0.00 0.00 32.46 31.65 2ppb n ARG 32 CO 0.00 0.00 0.00 0.72 -2.51 0.00 0.00 177.63 175.84 2ppb n HIS 33 N -2.04 0.00 0.00 -0.14 -0.00 -1.22 -4.78 115.22 107.04 2ppb n HIS 33 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.72 2ppb n HIS 33 Cb 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 29.99 29.97 2ppb n HIS 33 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.34 176.75 2ppb n GLY 34 N 0.07 2.52 0.05 -1.41 0.00 -0.47 -4.52 105.19 101.43 2ppb n GLY 34 Ca 0.00 -1.66 0.14 0.00 0.00 0.00 0.00 46.02 44.50 2ppb n GLY 34 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 2ppb n PHE 35 N 1.29 0.00 1.81 1.61 7.35 -1.07 -3.39 117.46 125.06 2ppb n PHE 35 Ca 0.00 0.00 0.10 0.00 -0.76 0.00 0.00 57.45 56.79 2ppb n PHE 35 Cb 0.00 -0.29 0.53 0.00 0.35 0.00 0.00 39.48 40.07 2ppb n PHE 35 CO 0.00 0.00 0.00 1.63 -0.76 0.00 0.00 176.76 177.63 2ppb n LYS 36 N -1.24 1.18 -0.36 -4.13 4.76 -1.26 -4.44 118.16 112.68 2ppb n LYS 36 Ca 0.11 -0.28 -0.05 0.00 -2.87 0.00 0.00 58.31 55.22 2ppb n LYS 36 Cb 0.29 -1.33 -0.05 0.00 -1.84 0.00 0.00 35.03 32.10 2ppb n LYS 36 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 2ppb n ASN 37 N -0.52 1.99 -4.55 4.39 4.13 -1.22 -4.81 115.26 114.67 2ppb n ASN 37 Ca 0.15 -1.89 -0.24 0.00 1.68 0.00 0.00 54.58 54.29 2ppb n ASN 37 Cb 0.13 -0.54 -0.09 0.00 -1.54 0.00 0.00 39.78 37.74 2ppb n ASN 37 CO 0.00 0.00 0.00 0.28 0.28 0.00 0.00 177.26 177.82 2ppb s THR 38 N 2.51 2.88 -0.40 3.41 -1.32 -1.26 -4.85 115.64 116.61 2ppb s THR 38 Ca 0.24 -2.17 0.13 0.00 -1.21 0.00 0.00 61.69 58.67 2ppb s THR 38 Cb 0.11 -2.56 0.37 0.00 -1.51 0.00 0.00 72.50 68.90 2ppb s THR 38 CO -0.00 -0.37 1.29 1.33 -2.21 0.00 0.00 174.62 174.65 2ppb n VAL 39 N -0.76 1.67 -2.70 5.08 0.24 -1.26 -4.79 118.33 115.81 2ppb n VAL 39 Ca -0.06 -1.54 -0.07 0.00 -2.04 0.00 0.00 64.34 60.63 2ppb n VAL 39 Cb 0.60 0.08 0.10 0.00 -1.47 0.00 0.00 33.84 33.15 2ppb n VAL 39 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2ppb n LEU 40 N -0.29 -1.82 -0.00 1.34 -0.00 -1.26 -5.04 117.00 109.93 2ppb n LEU 40 Ca 0.15 -3.26 -0.21 0.00 -0.00 0.00 0.00 56.01 52.70 2ppb n LEU 40 Cb 0.64 0.14 -0.14 0.00 -0.00 0.00 0.00 43.42 44.06 2ppb n LEU 40 CO 0.09 1.81 -0.29 1.05 -0.00 0.00 0.00 177.39 180.06 2ppb h GLU 41 N 1.92 0.21 0.00 1.47 4.11 -1.88 -3.42 114.58 116.98 2ppb h GLU 41 Ca -0.31 -0.36 0.00 0.00 0.07 0.00 0.00 59.36 58.76 2ppb h GLU 41 Cb 1.29 0.13 0.00 0.00 0.50 0.00 0.00 28.75 30.67 2ppb h GLU 41 CO -0.08 1.17 0.00 -2.30 0.07 0.00 0.00 179.01 177.87 2ppb n PRO 42 N -4.06 0.00 0.00 1.06 -0.02 -1.26 -4.37 135.00 126.34 2ppb n PRO 42 Ca -0.23 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.25 2ppb n PRO 42 Cb 0.83 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.31 2ppb n PRO 42 CO 0.00 0.00 0.00 -0.85 1.98 0.00 0.00 175.50 176.63 2ppb n GLU 43 N 0.00 0.00 -3.78 -0.52 0.28 -1.26 -4.68 120.64 110.67 2ppb n GLU 43 Ca 0.00 0.00 -0.36 0.00 -0.16 0.00 0.00 57.16 56.64 2ppb n GLU 43 Cb 0.00 -0.89 -0.12 0.00 1.43 0.00 0.00 31.44 31.86 2ppb n GLU 43 CO 0.00 0.00 0.00 -2.00 -0.16 0.00 0.00 177.13 174.97 2ppb s GLU 44 N -0.79 3.79 0.15 3.44 2.12 -1.26 -5.05 118.70 121.10 2ppb s GLU 44 Ca 0.00 -0.41 0.02 0.00 0.36 0.00 0.00 54.97 54.94 2ppb s GLU 44 Cb 0.00 -3.37 -0.01 0.00 0.26 0.00 0.00 34.13 31.01 2ppb s GLU 44 CO 0.00 -0.08 0.16 2.89 -0.54 0.00 0.00 175.26 177.69 2ppb n ARG 45 N 4.63 0.23 -1.78 4.30 1.85 -1.26 -4.84 116.66 119.78 2ppb n ARG 45 Ca -0.16 -1.39 -0.39 0.00 -1.00 0.00 0.00 57.85 54.91 2ppb n ARG 45 Cb 0.52 1.21 0.03 0.00 -1.05 0.00 0.00 32.46 33.17 2ppb n ARG 45 CO 0.00 0.00 0.00 -2.14 -0.01 0.00 0.00 177.63 175.48 2ppb s PRO 46 N -2.51 3.33 -0.24 2.89 0.02 -1.26 -5.04 135.00 132.19 2ppb s PRO 46 Ca 0.16 2.31 -0.22 0.00 0.02 0.00 0.00 61.00 63.27 2ppb s PRO 46 Cb 0.00 -2.40 0.06 0.00 0.02 0.00 0.00 34.50 32.19 2ppb s PRO 46 CO 0.11 -1.06 0.64 -1.59 -0.33 0.00 0.00 177.00 174.77 2ppb s LYS 47 N -2.74 0.74 0.43 5.54 -2.85 -1.26 -3.84 119.74 115.75 2ppb s LYS 47 Ca 0.68 0.91 0.06 0.00 -1.00 0.00 0.00 55.97 56.62 2ppb s LYS 47 Cb -0.42 0.34 -0.06 0.00 -2.06 0.00 0.00 37.83 35.63 2ppb s LYS 47 CO 0.51 -0.09 0.05 1.41 0.10 0.00 0.00 175.35 177.33 2ppb s MET 48 N 0.45 2.05 -0.07 1.78 1.75 -1.26 -4.85 119.30 119.15 2ppb s MET 48 Ca -0.01 -2.10 0.10 0.00 -1.25 0.00 0.00 55.69 52.43 2ppb s MET 48 Cb -0.05 -1.70 0.15 0.00 2.84 0.00 0.00 34.83 36.08 2ppb s MET 48 CO -0.01 -0.12 1.04 1.04 -0.65 0.00 0.00 175.02 176.33 2ppb n GLN 49 N -1.08 1.19 0.26 4.11 6.02 -1.26 -4.10 117.38 122.52 2ppb n GLN 49 Ca -0.06 -1.89 0.12 0.00 -0.01 0.00 0.00 57.00 55.17 2ppb n GLN 49 Cb 0.66 -1.12 0.68 0.00 1.02 0.00 0.00 30.24 31.49 2ppb n GLN 49 CO 0.00 0.00 0.00 1.15 -1.01 0.00 0.00 177.06 177.20 2ppb h THR 50 N 1.80 0.53 -1.97 5.09 2.02 -2.00 -3.45 112.91 114.93 2ppb h THR 50 Ca 0.00 -0.66 0.00 0.00 0.77 0.00 0.00 66.41 66.52 2ppb h THR 50 Cb 1.00 1.44 0.00 0.00 -1.74 0.00 0.00 68.15 68.86 2ppb h THR 50 CO 0.00 0.14 0.00 0.00 0.37 0.00 0.00 175.52 176.03 2ppb n LEU 51 N -3.54 0.00 -1.67 2.58 -0.00 -1.26 -5.03 117.00 108.08 2ppb n LEU 51 Ca -0.01 0.00 0.04 0.00 -0.00 0.00 0.00 56.01 56.03 2ppb n LEU 51 Cb 0.28 0.00 0.32 0.00 -0.00 0.00 0.00 43.42 44.02 2ppb n LEU 51 CO 0.30 0.00 0.79 -0.62 -0.00 0.00 0.00 177.39 177.86 2ppb n GLU 52 N 0.00 4.01 0.00 1.47 -0.58 -1.26 -4.63 120.64 119.65 2ppb n GLU 52 Ca 0.00 -2.55 0.00 0.00 -0.42 0.00 0.00 57.16 54.19 2ppb n GLU 52 Cb 0.00 -2.11 0.00 0.00 -0.57 0.00 0.00 31.44 28.76 2ppb n GLU 52 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 2ppb n GLY 53 N 0.40 0.00 0.18 0.62 0.00 -1.26 -3.41 105.19 101.71 2ppb n GLY 53 Ca 0.25 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.40 2ppb n GLY 53 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 2ppb h LEU 54 N 0.00 0.00 -1.53 0.99 6.46 -1.83 -3.15 115.31 116.24 2ppb h LEU 54 Ca 0.00 0.00 0.06 0.00 -0.12 0.00 0.00 57.88 57.82 2ppb h LEU 54 Cb 0.00 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 39.92 2ppb h LEU 54 CO 0.00 0.00 0.58 -0.26 -0.62 0.00 0.00 178.44 178.14 2ppb h PHE 55 N 0.00 0.00 0.00 1.25 0.05 -1.66 -3.27 116.94 113.31 2ppb h PHE 55 Ca 0.00 0.00 0.00 0.00 3.82 0.00 0.00 57.97 61.79 2ppb h PHE 55 Cb 0.55 0.00 0.00 0.00 2.00 0.00 0.00 35.95 38.50 2ppb h PHE 55 CO 0.00 0.00 -0.56 -3.47 -0.18 0.00 0.00 178.31 174.10 2ppb n ASP 56 N -3.07 1.19 -2.67 2.17 2.03 -1.19 -5.00 116.55 110.01 2ppb n ASP 56 Ca 0.04 0.20 -0.01 0.00 0.52 0.00 0.00 54.79 55.53 2ppb n ASP 56 Cb 0.68 -0.59 0.10 0.00 -0.72 0.00 0.00 41.12 40.58 2ppb n ASP 56 CO 0.00 0.00 0.00 0.47 -1.92 0.00 0.00 177.20 175.75 2ppb n ASP 57 N -3.69 -0.39 0.00 1.67 9.92 -1.23 -4.93 116.55 117.89 2ppb n ASP 57 Ca -0.08 -2.14 0.00 0.00 -0.53 0.00 0.00 54.79 52.04 2ppb n ASP 57 Cb 0.29 0.27 0.00 0.00 -0.64 0.00 0.00 41.12 41.04 2ppb n ASP 57 CO 0.00 0.00 0.00 -2.65 0.13 0.00 0.00 177.20 174.68 2ppb n PRO 58 N -1.16 0.00 -3.97 -0.24 -0.02 -1.26 -4.86 135.00 123.49 2ppb n PRO 58 Ca -0.09 0.00 -0.35 0.00 -2.02 0.00 0.00 63.50 61.04 2ppb n PRO 58 Cb 0.85 -0.14 -0.10 0.00 -0.02 0.00 0.00 33.50 34.08 2ppb n PRO 58 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 2ppb s ASN 59 N -1.32 5.50 0.01 2.55 3.04 -1.26 -5.02 114.94 118.45 2ppb s ASN 59 Ca 0.00 0.01 -0.17 0.00 0.04 0.00 0.00 52.86 52.73 2ppb s ASN 59 Cb 0.00 -1.95 -0.10 0.00 -1.54 0.00 0.00 41.25 37.66 2ppb s ASN 59 CO 0.00 0.12 1.04 0.00 -3.04 0.00 0.00 177.10 175.22 2ppb h ALA 60 N 7.08 -0.95 0.00 1.71 0.00 -1.91 -3.19 119.26 121.99 2ppb h ALA 60 Ca -0.37 -0.14 -0.00 0.00 0.00 0.00 0.00 54.91 54.40 2ppb h ALA 60 Cb 1.17 0.24 -0.00 0.00 0.00 0.00 0.00 17.79 19.20 2ppb h ALA 60 CO 0.67 -0.90 -0.02 0.28 0.00 0.00 0.00 179.25 179.27 2ppb h VAL 61 N -0.75 0.35 0.00 0.00 2.07 -1.87 -0.39 116.25 115.65 2ppb h VAL 61 Ca -0.06 -0.10 -0.00 0.00 0.82 0.00 0.00 66.70 67.35 2ppb h VAL 61 Cb 0.48 1.07 -0.00 0.00 -1.52 0.00 0.00 31.29 31.32 2ppb h VAL 61 CO 0.11 0.02 -0.01 0.74 0.02 0.00 0.00 177.57 178.45 2ppb h THR 62 N 0.00 0.87 0.01 2.57 2.02 -1.96 -0.93 112.91 115.49 2ppb h THR 62 Ca -0.00 -0.02 -0.00 0.00 0.77 0.00 0.00 66.41 67.16 2ppb h THR 62 Cb 0.07 1.01 0.00 0.00 -1.74 0.00 0.00 68.15 67.49 2ppb h THR 62 CO 0.00 0.01 -0.00 -0.50 0.37 0.00 0.00 175.52 175.39 2ppb h TRP 63 N 0.00 -0.01 -0.61 3.16 4.06 -1.15 -3.09 115.95 118.32 2ppb h TRP 63 Ca -0.00 -0.00 0.10 0.00 2.06 0.00 0.00 58.89 61.05 2ppb h TRP 63 Cb 0.01 0.00 -0.11 0.00 -1.00 0.00 0.00 29.16 28.06 2ppb h TRP 63 CO 0.00 0.80 -0.37 0.00 -3.56 0.00 0.00 178.44 175.31 2ppb h ALA 64 N 0.08 -0.13 -0.65 1.49 0.00 -1.10 0.29 119.26 119.23 2ppb h ALA 64 Ca -0.00 0.15 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 2ppb h ALA 64 Cb 0.82 0.86 -0.03 0.00 0.00 0.00 0.00 17.79 19.43 2ppb h ALA 64 CO 0.00 -0.73 0.40 0.52 0.00 0.00 0.00 179.25 179.45 2ppb h MET 65 N -0.18 0.88 -0.18 0.00 2.86 -1.35 0.13 114.93 117.09 2ppb h MET 65 Ca 0.22 -0.08 0.05 0.00 -2.06 0.00 0.00 59.70 57.84 2ppb h MET 65 Cb 0.56 -0.19 -0.01 0.00 0.06 0.00 0.00 31.60 32.02 2ppb h MET 65 CO -0.70 0.62 0.14 -0.22 1.06 0.00 0.00 176.91 177.81 2ppb h LYS 66 N 0.89 0.00 0.00 1.72 1.63 -0.55 0.46 116.57 120.71 2ppb h LYS 66 Ca 0.23 0.00 -0.04 0.00 -0.85 0.00 0.00 60.65 59.99 2ppb h LYS 66 Cb -0.04 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 31.58 2ppb h LYS 66 CO -0.05 0.00 -0.26 0.93 -3.45 0.00 0.00 179.45 176.62 2ppb h GLU 67 N 0.00 0.00 -0.72 1.90 5.08 0.37 -3.33 114.58 117.88 2ppb h GLU 67 Ca 0.09 0.00 0.15 0.00 -1.00 0.00 0.00 59.36 58.59 2ppb h GLU 67 Cb 0.36 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.57 2ppb h GLU 67 CO -0.00 0.81 0.48 1.25 -1.00 0.00 0.00 179.01 180.55 2ppb h LEU 68 N -1.00 0.33 -2.18 1.33 5.85 -0.43 0.32 115.31 119.53 2ppb h LEU 68 Ca -0.07 0.02 -0.01 0.00 0.84 0.00 0.00 57.88 58.66 2ppb h LEU 68 Cb 0.89 -0.05 -0.00 0.00 0.37 0.00 0.00 40.66 41.87 2ppb h LEU 68 CO -0.04 0.17 -0.06 -0.07 -0.34 0.00 0.00 178.44 178.10 2ppb h LEU 69 N 0.35 0.00-10.72 2.25 3.38 -1.03 -3.41 115.31 106.12 2ppb h LEU 69 Ca 0.35 0.00 -0.46 0.00 0.09 0.00 0.00 57.88 57.86 2ppb h LEU 69 Cb 0.87 0.00 0.11 0.00 0.09 0.00 0.00 40.66 41.73 2ppb h LEU 69 CO -0.10 0.06 0.24 -0.89 0.09 0.00 0.00 178.44 177.85 2ppb s THR 70 N -4.20 2.12 -0.55 0.22 2.01 0.11 -5.03 115.64 110.33 2ppb s THR 70 Ca -0.03 -0.32 0.02 0.00 0.31 0.00 0.00 61.69 61.67 2ppb s THR 70 Cb 0.13 -2.80 0.42 0.00 0.01 0.00 0.00 72.50 70.26 2ppb s THR 70 CO 0.54 0.00 1.57 0.61 -0.69 0.00 0.00 174.62 176.65 2ppb n GLY 71 N -3.18 5.98 0.12 4.40 0.00 -1.26 -4.64 105.19 106.60 2ppb n GLY 71 Ca 0.14 -2.56 -0.16 0.00 0.00 0.00 0.00 46.02 43.44 2ppb n GLY 71 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2ppb n ARG 72 N -0.67 0.66 -1.94 1.61 1.74 -1.26 -4.99 116.66 111.82 2ppb n ARG 72 Ca 0.50 0.11 -0.29 0.00 -0.77 0.00 0.00 57.85 57.40 2ppb n ARG 72 Cb 0.65 -1.50 0.07 0.00 -1.02 0.00 0.00 32.46 30.66 2ppb n ARG 72 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 2ppb s LEU 73 N -6.26 2.72 -0.02 0.55 1.43 -1.26 -5.08 118.68 110.75 2ppb s LEU 73 Ca -0.29 0.90 0.00 0.00 -1.03 0.00 0.00 54.13 53.71 2ppb s LEU 73 Cb 0.08 -3.54 0.03 0.00 0.03 0.00 0.00 46.19 42.79 2ppb s LEU 73 CO 0.62 -1.62 0.02 0.68 0.23 0.00 0.00 176.35 176.29 2ppb s VAL 74 N -3.44 -0.03 -0.21 -1.59 -7.23 -1.26 -5.07 120.40 101.56 2ppb s VAL 74 Ca 0.60 0.18 0.00 0.00 -1.81 0.00 0.00 61.98 60.95 2ppb s VAL 74 Cb -0.11 -0.09 0.05 0.00 0.56 0.00 0.00 36.38 36.79 2ppb s VAL 74 CO 0.50 0.08 -0.06 0.72 -0.31 0.00 0.00 175.10 176.03 2ppb s PHE 75 N 0.93 2.21 0.34 2.82 -0.00 -1.26 -5.09 117.98 117.92 2ppb s PHE 75 Ca -0.08 -1.55 0.06 0.00 -0.00 0.00 0.00 56.93 55.36 2ppb s PHE 75 Cb -0.11 -1.52 -0.07 0.00 -0.00 0.00 0.00 43.02 41.32 2ppb s PHE 75 CO -0.03 -0.73 0.01 0.20 -0.00 0.00 0.00 175.22 174.67 2ppb s GLY 76 N 1.46 2.13 0.27 1.99 0.00 -1.26 -5.03 107.32 106.89 2ppb s GLY 76 Ca -0.03 -2.09 0.02 0.00 0.00 0.00 0.00 44.72 42.62 2ppb s GLY 76 CO -0.07 -1.91 1.71 -2.09 0.00 0.00 0.00 173.10 170.74 2ppb h GLU 77 N 2.06 0.51 -1.36 2.90 4.81 -2.05 -3.38 114.58 118.07 2ppb h GLU 77 Ca -0.41 -0.19 -0.24 0.00 -0.13 0.00 0.00 59.36 58.38 2ppb h GLU 77 Cb 1.24 -0.03 -0.22 0.00 0.63 0.00 0.00 28.75 30.37 2ppb h GLU 77 CO 0.72 0.72 -0.60 1.21 -0.73 0.00 0.00 179.01 180.33 2ppb s ASN 78 N -6.81 -0.63 -0.19 1.04 3.84 -1.26 -5.03 114.94 105.91 2ppb s ASN 78 Ca -0.07 -1.80 -0.13 0.00 0.21 0.00 0.00 52.86 51.07 2ppb s ASN 78 Cb 0.14 1.33 -0.21 0.00 -0.55 0.00 0.00 41.25 41.96 2ppb s ASN 78 CO 0.79 -0.12 0.16 -0.11 -2.79 0.00 0.00 177.10 175.04 2ppb n LEU 79 N 3.33 2.25 -3.71 3.21 7.94 -1.26 -4.91 117.00 123.85 2ppb n LEU 79 Ca 0.18 0.29 -0.22 0.00 -1.11 0.00 0.00 56.01 55.14 2ppb n LEU 79 Cb 0.53 -1.00 -0.18 0.00 0.53 0.00 0.00 43.42 43.31 2ppb n LEU 79 CO 0.02 0.58 -0.36 -0.69 -1.11 0.00 0.00 177.39 175.83 2ppb s VAL 80 N -2.47 0.14 -0.22 1.96 1.01 -1.26 -5.09 120.40 114.48 2ppb s VAL 80 Ca -0.28 0.17 -0.20 0.00 0.00 0.00 0.00 61.98 61.67 2ppb s VAL 80 Cb 0.08 -0.41 -0.09 0.00 0.00 0.00 0.00 36.38 35.95 2ppb s VAL 80 CO 0.64 0.14 0.71 -2.65 0.00 0.00 0.00 175.10 173.94 2ppb n PRO 81 N 5.22 0.00 -0.25 2.72 -0.02 -1.26 -4.75 135.00 136.66 2ppb n PRO 81 Ca -0.06 0.00 0.04 0.00 -2.02 0.00 0.00 63.50 61.47 2ppb n PRO 81 Cb 0.50 -0.65 0.10 0.00 -0.02 0.00 0.00 33.50 33.42 2ppb n PRO 81 CO 0.00 0.00 0.00 0.39 1.98 0.00 0.00 175.50 177.87 2ppb n GLU 82 N 1.81 -0.06 -0.03 -0.52 -0.58 -1.26 -2.43 120.64 117.57 2ppb n GLU 82 Ca 0.14 1.07 -0.18 0.00 -0.42 0.00 0.00 57.16 57.77 2ppb n GLU 82 Cb -0.03 -1.60 -0.14 0.00 -0.57 0.00 0.00 31.44 29.10 2ppb n GLU 82 CO 0.00 0.00 0.00 -3.47 -0.48 0.00 0.00 177.13 173.18 2ppb n ASP 83 N -5.11 1.79 0.09 1.62 4.64 -1.26 -4.23 116.55 114.09 2ppb n ASP 83 Ca 0.11 0.16 0.09 0.00 -1.38 0.00 0.00 54.79 53.77 2ppb n ASP 83 Cb 0.35 -0.55 0.41 0.00 -1.04 0.00 0.00 41.12 40.29 2ppb n ASP 83 CO 0.00 0.00 0.00 -1.14 -0.82 0.00 0.00 177.20 175.24 2ppb n ARG 84 N -3.33 0.12 -0.04 -0.67 0.63 -1.02 -2.90 116.66 109.44 2ppb n ARG 84 Ca -0.32 0.44 -0.14 0.00 -0.92 0.00 0.00 57.85 56.91 2ppb n ARG 84 Cb 1.04 -1.77 -0.09 0.00 0.45 0.00 0.00 32.46 32.10 2ppb n ARG 84 CO 0.00 0.00 0.00 1.25 -2.51 0.00 0.00 177.63 176.37 2ppb h LEU 85 N 0.00 0.30 -1.83 6.15 6.46 -1.69 -2.37 115.31 122.33 2ppb h LEU 85 Ca 0.00 -0.59 -0.03 0.00 -0.12 0.00 0.00 57.88 57.14 2ppb h LEU 85 Cb 0.21 -0.09 -0.00 0.00 -0.73 0.00 0.00 40.66 40.05 2ppb h LEU 85 CO 0.00 0.83 -0.12 0.06 -0.62 0.00 0.00 178.44 178.59 2ppb h GLN 86 N -0.23 0.00 0.08 1.25 3.07 -1.76 -1.03 115.11 116.50 2ppb h GLN 86 Ca -0.00 0.00 -0.00 0.00 0.09 0.00 0.00 58.65 58.73 2ppb h GLN 86 Cb 0.80 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.36 2ppb h GLN 86 CO 0.04 0.12 -0.04 -0.22 0.09 0.00 0.00 178.83 178.82 2ppb h LYS 87 N 0.00 -0.11 0.00 0.06 3.64 -1.57 -2.92 116.57 115.67 2ppb h LYS 87 Ca -0.00 0.01 -0.04 0.00 -1.27 0.00 0.00 60.65 59.34 2ppb h LYS 87 Cb 0.39 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.22 2ppb h LYS 87 CO 0.02 0.42 -0.20 0.93 -2.27 0.00 0.00 179.45 178.35 2ppb h GLU 88 N -0.89 0.00 -0.23 1.90 4.39 -1.32 -2.44 114.58 116.00 2ppb h GLU 88 Ca -0.01 0.00 -0.10 0.00 0.34 0.00 0.00 59.36 59.59 2ppb h GLU 88 Cb 0.58 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.23 2ppb h GLU 88 CO 0.02 0.20 -0.25 1.98 -1.16 0.00 0.00 179.01 179.80 2ppb h MET 89 N 0.00 0.58 -0.28 2.33 4.05 -1.28 -3.00 114.93 117.34 2ppb h MET 89 Ca -0.00 -0.31 -0.08 0.00 -0.28 0.00 0.00 59.70 59.03 2ppb h MET 89 Cb 0.39 0.02 -0.02 0.00 -0.80 0.00 0.00 31.60 31.19 2ppb h MET 89 CO 0.03 0.91 -0.17 1.49 0.23 0.00 0.00 176.91 179.40 2ppb h GLU 90 N 0.28 0.48 -0.85 0.39 4.57 -1.29 -2.03 114.58 116.13 2ppb h GLU 90 Ca 0.03 -0.15 -0.03 0.00 -1.18 0.00 0.00 59.36 58.03 2ppb h GLU 90 Cb 0.81 -0.04 -0.04 0.00 -0.16 0.00 0.00 28.75 29.32 2ppb h GLU 90 CO 0.06 0.64 0.41 0.00 -1.18 0.00 0.00 179.01 178.94 2ppb h ARG 91 N 0.44 1.22 0.00 1.92 3.08 -1.43 -3.30 114.38 116.31 2ppb h ARG 91 Ca 0.08 -0.18 0.00 0.00 0.07 0.00 0.00 59.98 59.95 2ppb h ARG 91 Cb 0.55 -0.22 0.00 0.00 0.08 0.00 0.00 29.97 30.38 2ppb h ARG 91 CO 0.04 0.94 -1.05 1.28 -1.07 0.00 0.00 179.97 180.10 2ppb n LEU 92 N -4.31 0.79 -3.96 3.04 4.77 -1.14 -4.87 117.00 111.31 2ppb n LEU 92 Ca 0.08 -0.43 -0.31 0.00 -0.03 0.00 0.00 56.01 55.32 2ppb n LEU 92 Cb 0.14 0.00 -0.15 0.00 -2.33 0.00 0.00 43.42 41.08 2ppb n LEU 92 CO 0.40 0.20 -0.33 -0.31 -1.33 0.00 0.00 177.39 176.01 2ppb s TYR 93 N -2.90 3.36 -1.22 -1.77 1.51 -0.77 -5.07 117.35 110.49 2ppb s TYR 93 Ca 0.05 -2.76 0.11 0.00 -1.01 0.00 0.00 57.07 53.47 2ppb s TYR 93 Cb 0.14 -2.69 0.51 0.00 -0.11 0.00 0.00 41.96 39.82 2ppb s TYR 93 CO 0.80 -0.94 1.30 -2.30 -1.11 0.00 0.00 175.55 173.30 2ppb n PRO 94 N 4.37 0.08 0.18 -1.71 -0.02 -1.26 -4.64 135.00 132.00 2ppb n PRO 94 Ca 0.03 0.25 0.13 0.00 -2.02 0.00 0.00 63.50 61.88 2ppb n PRO 94 Cb 0.42 -1.50 0.28 0.00 -0.02 0.00 0.00 33.50 32.68 2ppb n PRO 94 CO 0.00 0.00 0.00 0.28 1.98 0.00 0.00 175.50 177.76 2ppb h VAL 95 N 0.00 0.00 0.00 -1.45 2.07 -1.95 -3.51 116.25 111.41 2ppb h VAL 95 Ca 0.00 -0.78 0.00 0.00 0.82 0.00 0.00 66.70 66.74 2ppb h VAL 95 Cb 0.15 1.77 0.00 0.00 -1.52 0.00 0.00 31.29 31.69 2ppb h VAL 95 CO 0.00 0.00 0.00 -0.62 0.02 0.00 0.00 177.57 176.97