#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 3.42 0.19 0.00 0.41 -1.26 -5.05 118.70 116.41 2ppb s GLU 3 Ca 0.00 -0.73 -0.33 0.00 -0.41 0.00 0.00 54.97 53.50 2ppb s GLU 3 Cb 0.00 -2.86 -0.14 0.00 -1.78 0.00 0.00 34.13 29.35 2ppb s GLU 3 CO 0.00 0.37 1.44 -2.30 -0.49 0.00 0.00 175.26 174.28 2ppb n PRO 4 N -1.47 1.90 -2.49 0.39 -0.02 -1.26 -3.59 135.00 128.46 2ppb n PRO 4 Ca -0.08 0.68 0.00 0.00 -2.02 0.00 0.00 63.50 62.08 2ppb n PRO 4 Cb 0.57 -2.36 0.00 0.00 -0.02 0.00 0.00 33.50 31.69 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 2.66 0.00 0.32 -1.23 0.00 -1.26 -4.72 105.19 100.96 2ppb n GLY 5 Ca 0.15 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.28 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 1.06 0.92 0.16 -0.61 6.09 -1.99 0.40 117.51 123.55 2ppb h ILE 6 Ca 0.00 -0.06 -0.01 0.00 -1.37 0.00 0.00 64.86 63.43 2ppb h ILE 6 Cb 0.00 0.74 0.00 0.00 0.47 0.00 0.00 36.82 38.04 2ppb h ILE 6 CO 0.00 0.03 -0.08 0.44 -3.07 0.00 0.00 178.15 175.47 2ppb h ASP 7 N 0.16 -0.18 -0.65 2.19 3.32 -1.90 0.31 116.42 119.66 2ppb h ASP 7 Ca 0.15 -0.19 0.14 0.00 0.02 0.00 0.00 57.03 57.15 2ppb h ASP 7 Cb 0.38 0.05 -0.10 0.00 0.22 0.00 0.00 39.33 39.87 2ppb h ASP 7 CO -0.02 0.09 0.07 0.11 -1.72 0.00 0.00 179.24 177.76 2ppb h LYS 8 N -0.46 0.17 -0.26 3.56 1.79 -1.65 0.05 116.57 119.77 2ppb h LYS 8 Ca -0.02 -0.01 -0.01 0.00 -2.18 0.00 0.00 60.65 58.43 2ppb h LYS 8 Cb 0.36 -0.04 -0.01 0.00 -1.58 0.00 0.00 32.23 30.96 2ppb h LYS 8 CO 0.04 0.11 0.12 -0.07 -1.08 0.00 0.00 179.45 178.57 2ppb h LEU 9 N 0.18 0.34 -0.66 2.94 3.38 -0.65 -2.76 115.31 118.08 2ppb h LEU 9 Ca 0.35 -0.13 0.11 0.00 0.09 0.00 0.00 57.88 58.29 2ppb h LEU 9 Cb 0.57 -0.09 -0.08 0.00 0.09 0.00 0.00 40.66 41.16 2ppb h LEU 9 CO -0.51 0.38 0.26 -0.26 0.09 0.00 0.00 178.44 178.39 2ppb h PHE 10 N 0.28 0.44 0.00 1.13 0.05 0.83 -1.28 116.94 118.39 2ppb h PHE 10 Ca 0.09 0.03 -0.03 0.00 3.82 0.00 0.00 57.97 61.88 2ppb h PHE 10 Cb 0.13 -0.10 -0.00 0.00 2.00 0.00 0.00 35.95 37.98 2ppb h PHE 10 CO -0.02 0.10 -0.16 0.78 -0.18 0.00 0.00 178.31 178.83 2ppb h GLY 11 N 0.43 0.00 2.00 -1.45 0.00 -0.85 -2.90 103.07 100.30 2ppb h GLY 11 Ca 0.34 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.67 2ppb h GLY 11 CO -0.33 0.00 0.00 -0.33 0.00 0.00 0.00 176.54 175.88 2ppb h MET 12 N 0.00 0.00 -6.19 4.80 2.86 -0.95 -3.45 114.93 112.00 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 0.48 0.00 -0.08 0.00 0.06 0.00 0.00 31.60 32.06 2ppb h MET 12 CO 0.02 0.00 -0.60 0.14 1.06 0.00 0.00 176.91 177.53 2ppb s VAL 13 N -3.54 3.70 0.02 -2.22 -7.23 -1.10 -5.03 120.40 105.00 2ppb s VAL 13 Ca 0.03 -1.76 0.10 0.00 -1.81 0.00 0.00 61.98 58.54 2ppb s VAL 13 Cb 0.08 -3.01 -0.11 0.00 0.56 0.00 0.00 36.38 33.90 2ppb s VAL 13 CO 0.55 -0.36 1.33 -2.24 -0.31 0.00 0.00 175.10 174.08 2ppb h ASP 14 N 1.75 0.00 -3.61 4.85 2.03 -1.87 -3.45 116.42 116.12 2ppb h ASP 14 Ca -0.45 0.00 -0.23 0.00 -0.73 0.00 0.00 57.03 55.61 2ppb h ASP 14 Cb 1.25 0.00 -0.30 0.00 -0.83 0.00 0.00 39.33 39.45 2ppb h ASP 14 CO 0.61 0.82 -0.63 -0.94 -1.03 0.00 0.00 179.24 178.07 2ppb s SER 15 N -6.61 -0.07 0.14 4.15 1.04 -1.26 -5.07 113.70 106.02 2ppb s SER 15 Ca 0.02 0.20 -0.31 0.00 0.48 0.00 0.00 55.95 56.34 2ppb s SER 15 Cb 0.09 0.14 -0.07 0.00 0.10 0.00 0.00 66.02 66.28 2ppb s SER 15 CO 0.79 -0.09 1.55 0.50 0.98 0.00 0.00 173.24 176.98 2ppb h LYS 16 N 6.63 -0.34 0.00 4.02 3.64 -1.89 0.25 116.57 128.88 2ppb h LYS 16 Ca -0.34 0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.06 2ppb h LYS 16 Cb 1.17 0.08 0.00 0.00 -0.41 0.00 0.00 32.23 33.07 2ppb h LYS 16 CO 0.45 -0.23 0.04 0.66 -2.27 0.00 0.00 179.45 178.10 2ppb n TYR 17 N -5.38 0.64 0.08 1.91 4.01 -1.26 -1.02 117.16 116.13 2ppb n TYR 17 Ca -0.02 0.33 -0.22 0.00 -0.16 0.00 0.00 57.90 57.84 2ppb n TYR 17 Cb 0.34 -1.00 -0.14 0.00 -0.31 0.00 0.00 39.34 38.23 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 0.48 -0.83 -0.72 2.43 -1.37 -3.10 114.38 111.26 2ppb h ARG 18 Ca 0.00 -0.70 0.14 0.00 -0.81 0.00 0.00 59.98 58.61 2ppb h ARG 18 Cb 0.09 0.25 -0.09 0.00 -0.42 0.00 0.00 29.97 29.79 2ppb h ARG 18 CO 0.00 1.32 0.42 1.25 -1.51 0.00 0.00 179.97 181.45 2ppb h LEU 19 N -0.01 0.51 -0.35 3.80 5.85 -0.99 0.14 115.31 124.25 2ppb h LEU 19 Ca -0.18 0.09 0.01 0.00 0.84 0.00 0.00 57.88 58.65 2ppb h LEU 19 Cb 1.81 0.01 -0.02 0.00 0.37 0.00 0.00 40.66 42.83 2ppb h LEU 19 CO 0.20 0.22 0.21 0.74 -0.34 0.00 0.00 178.44 179.47 2ppb h THR 20 N 0.61 1.05 -0.05 1.05 2.02 -1.61 -0.97 112.91 115.00 2ppb h THR 20 Ca 0.45 -0.15 0.04 0.00 0.77 0.00 0.00 66.41 67.52 2ppb h THR 20 Cb 0.62 0.58 -0.05 0.00 -1.74 0.00 0.00 68.15 67.56 2ppb h THR 20 CO -0.36 0.08 -0.23 0.58 0.37 0.00 0.00 175.52 175.96 2ppb h VAL 21 N 0.43 0.45 0.08 3.16 2.07 -0.94 -1.26 116.25 120.23 2ppb h VAL 21 Ca 0.14 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.66 2ppb h VAL 21 Cb -0.01 0.45 -0.02 0.00 -1.52 0.00 0.00 31.29 30.20 2ppb h VAL 21 CO -0.06 0.00 -0.20 0.58 0.02 0.00 0.00 177.57 177.91 2ppb h VAL 22 N -0.34 0.00 -0.89 2.57 2.07 -0.94 0.15 116.25 118.88 2ppb h VAL 22 Ca 0.08 0.00 0.24 0.00 0.82 0.00 0.00 66.70 67.84 2ppb h VAL 22 Cb 0.45 0.00 -0.15 0.00 -1.52 0.00 0.00 31.29 30.07 2ppb h VAL 22 CO -0.25 0.00 0.20 0.58 0.02 0.00 0.00 177.57 178.12 2ppb h VAL 23 N -0.31 0.27 0.01 2.57 2.07 -1.10 0.21 116.25 119.97 2ppb h VAL 23 Ca -0.01 -0.06 -0.00 0.00 0.82 0.00 0.00 66.70 67.45 2ppb h VAL 23 Cb 0.30 0.09 0.00 0.00 -1.52 0.00 0.00 31.29 30.16 2ppb h VAL 23 CO -0.09 0.03 -0.01 0.00 0.02 0.00 0.00 177.57 177.52 2ppb h ALA 24 N 1.81 -0.02 -0.51 1.67 0.00 -0.78 -0.65 119.26 120.78 2ppb h ALA 24 Ca 0.56 -0.16 -0.02 0.00 0.00 0.00 0.00 54.91 55.28 2ppb h ALA 24 Cb 1.13 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.90 2ppb h ALA 24 CO -0.69 -0.35 0.23 0.87 0.00 0.00 0.00 179.25 179.31 2ppb h LYS 25 N -0.34 0.73 -0.07 0.00 1.57 0.69 -0.49 116.57 118.65 2ppb h LYS 25 Ca -0.00 -0.09 -0.01 0.00 -1.87 0.00 0.00 60.65 58.68 2ppb h LYS 25 Cb 0.33 -0.14 -0.00 0.00 0.08 0.00 0.00 32.23 32.50 2ppb h LYS 25 CO 0.00 0.58 0.01 -0.09 -0.57 0.00 0.00 179.45 179.38 2ppb h ARG 26 N 0.73 0.11 -0.26 3.15 9.65 -0.51 -1.80 114.38 125.45 2ppb h ARG 26 Ca 0.18 -0.03 0.04 0.00 -1.10 0.00 0.00 59.98 59.07 2ppb h ARG 26 Cb 0.10 -0.01 -0.01 0.00 -1.39 0.00 0.00 29.97 28.66 2ppb h ARG 26 CO -0.02 0.33 0.18 0.00 2.80 0.00 0.00 179.97 183.26 2ppb h ALA 27 N 0.78 2.03 0.81 2.80 0.00 -0.76 0.10 119.26 125.01 2ppb h ALA 27 Ca 0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 54.88 2ppb h ALA 27 Cb 0.27 -0.04 0.01 0.00 0.00 0.00 0.00 17.79 18.03 2ppb h ALA 27 CO 0.00 -0.07 -0.39 1.96 0.00 0.00 0.00 179.25 180.75 2ppb h GLN 28 N 0.17 -1.05 0.00 0.00 4.20 -0.48 -2.94 115.11 115.01 2ppb h GLN 28 Ca 0.11 0.07 -0.01 0.00 0.06 0.00 0.00 58.65 58.89 2ppb h GLN 28 Cb 0.23 0.24 -0.00 0.00 0.30 0.00 0.00 27.48 28.25 2ppb h GLN 28 CO -0.02 -0.69 -0.04 -0.56 -0.67 0.00 0.00 178.83 176.85 2ppb h GLN 29 N -1.18 0.00 -0.78 1.46 3.07 -0.85 -2.53 115.11 114.30 2ppb h GLN 29 Ca -0.11 0.00 -0.00 0.00 0.09 0.00 0.00 58.65 58.63 2ppb h GLN 29 Cb 0.85 0.00 -0.04 0.00 0.08 0.00 0.00 27.48 28.37 2ppb h GLN 29 CO 0.18 0.04 0.48 -0.07 0.09 0.00 0.00 178.83 179.56 2ppb h LEU 30 N 0.00 0.92 0.00 0.06 3.38 -0.63 -3.20 115.31 115.84 2ppb h LEU 30 Ca -0.00 -0.05 -0.02 0.00 0.09 0.00 0.00 57.88 57.89 2ppb h LEU 30 Cb 0.39 -0.23 -0.00 0.00 0.09 0.00 0.00 40.66 40.90 2ppb h LEU 30 CO 0.01 0.70 -0.21 -0.07 0.09 0.00 0.00 178.44 178.95 2ppb h LEU 31 N 1.06 0.00 0.00 1.67 3.38 -1.39 -2.71 115.31 117.32 2ppb h LEU 31 Ca 0.28 -0.32 0.00 0.00 0.09 0.00 0.00 57.88 57.93 2ppb h LEU 31 Cb -0.07 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.68 2ppb h LEU 31 CO -0.06 0.78 0.00 0.54 0.09 0.00 0.00 178.44 179.79 2ppb n ARG 32 N -4.67 0.00 0.00 1.13 1.74 -0.99 -1.85 116.66 112.02 2ppb n ARG 32 Ca -0.07 0.64 0.00 0.00 -0.77 0.00 0.00 57.85 57.65 2ppb n ARG 32 Cb 0.24 -1.27 0.00 0.00 -1.02 0.00 0.00 32.46 30.41 2ppb n ARG 32 CO 0.00 0.00 0.00 0.72 -1.52 0.00 0.00 177.63 176.83 2ppb n HIS 33 N -1.88 0.00 0.00 -1.55 8.25 -1.21 -4.79 115.22 114.04 2ppb n HIS 33 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 2ppb n HIS 33 Cb 0.00 -0.03 0.00 0.00 1.12 0.00 0.00 29.99 31.08 2ppb n HIS 33 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2ppb n GLY 34 N 0.16 2.41 0.01 -1.41 0.00 -0.77 -4.52 105.19 101.06 2ppb n GLY 34 Ca 0.00 -1.58 0.12 0.00 0.00 0.00 0.00 46.02 44.57 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 1.58 0.05 1.83 1.61 7.35 -1.02 -3.17 117.46 125.69 2ppb n PHE 35 Ca 0.00 0.02 0.07 0.00 -0.76 0.00 0.00 57.45 56.78 2ppb n PHE 35 Cb 0.00 -0.52 0.40 0.00 0.35 0.00 0.00 39.48 39.70 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 -1.54 1.15 -0.49 -4.13 4.76 -1.26 -4.37 118.16 112.27 2ppb n LYS 36 Ca 0.06 -0.23 -0.08 0.00 -2.87 0.00 0.00 58.31 55.20 2ppb n LYS 36 Cb 0.30 -1.25 -0.07 0.00 -1.84 0.00 0.00 35.03 32.18 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 -0.50 2.74 -4.59 4.39 4.13 -1.19 -4.82 115.26 115.42 2ppb n ASN 37 Ca 0.11 -2.01 -0.23 0.00 1.68 0.00 0.00 54.58 54.13 2ppb n ASN 37 Cb 0.10 -0.72 -0.08 0.00 -1.54 0.00 0.00 39.78 37.54 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 2.35 3.17 -0.38 3.41 -1.32 -1.26 -4.85 115.64 116.76 2ppb s THR 38 Ca 0.32 -2.05 0.14 0.00 -1.21 0.00 0.00 61.69 58.88 2ppb s THR 38 Cb 0.14 -2.69 0.39 0.00 -1.51 0.00 0.00 72.50 68.83 2ppb s THR 38 CO -0.00 -0.38 1.31 1.33 -2.21 0.00 0.00 174.62 174.66 2ppb n VAL 39 N -0.81 1.75 -2.69 5.08 0.24 -1.26 -4.80 118.33 115.84 2ppb n VAL 39 Ca -0.06 -1.59 -0.06 0.00 -2.04 0.00 0.00 64.34 60.59 2ppb n VAL 39 Cb 0.59 0.03 0.10 0.00 -1.47 0.00 0.00 33.84 33.10 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 -0.31 -1.74 0.04 1.34 -0.00 -1.26 -5.03 117.00 110.04 2ppb n LEU 40 Ca 0.16 -3.17 -0.22 0.00 -0.00 0.00 0.00 56.01 52.78 2ppb n LEU 40 Cb 0.67 0.16 -0.14 0.00 -0.00 0.00 0.00 43.42 44.10 2ppb n LEU 40 CO 0.10 1.77 -0.31 1.05 -0.00 0.00 0.00 177.39 179.99 2ppb h GLU 41 N 1.77 0.31 0.00 1.47 4.11 -1.88 -3.42 114.58 116.94 2ppb h GLU 41 Ca -0.33 -0.54 0.00 0.00 0.07 0.00 0.00 59.36 58.56 2ppb h GLU 41 Cb 1.29 0.20 0.00 0.00 0.50 0.00 0.00 28.75 30.74 2ppb h GLU 41 CO -0.10 1.26 0.00 -2.30 0.07 0.00 0.00 179.01 177.94 2ppb n PRO 42 N -3.89 0.00 0.00 1.06 -0.02 -1.26 -4.43 135.00 126.45 2ppb n PRO 42 Ca -0.22 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.26 2ppb n PRO 42 Cb 0.93 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.41 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 -3.83 -0.52 0.28 -1.26 -4.70 120.64 110.61 2ppb n GLU 43 Ca 0.00 0.12 -0.36 0.00 -0.16 0.00 0.00 57.16 56.76 2ppb n GLU 43 Cb 0.00 -1.05 -0.12 0.00 1.43 0.00 0.00 31.44 31.69 2ppb n GLU 43 CO 0.00 0.00 0.00 -1.21 -0.16 0.00 0.00 177.13 175.76 2ppb s GLU 44 N -1.31 3.66 0.30 3.44 0.41 -1.26 -5.06 118.70 118.87 2ppb s GLU 44 Ca 0.00 -0.48 0.03 0.00 -0.41 0.00 0.00 54.97 54.11 2ppb s GLU 44 Cb 0.00 -3.27 -0.01 0.00 -1.78 0.00 0.00 34.13 29.07 2ppb s GLU 44 CO 0.00 -0.13 0.34 -2.13 -0.49 0.00 0.00 175.26 172.85 2ppb n ARG 45 N 4.73 0.49 -1.74 1.61 0.63 -1.26 -4.85 116.66 116.26 2ppb n ARG 45 Ca -0.16 -2.77 -0.40 0.00 -0.92 0.00 0.00 57.85 53.60 2ppb n ARG 45 Cb 0.51 2.44 0.02 0.00 0.45 0.00 0.00 32.46 35.88 2ppb n ARG 45 CO 0.00 0.00 0.00 -2.30 -2.51 0.00 0.00 177.63 172.82 2ppb n PRO 46 N -0.54 2.14 -3.65 -0.14 -0.02 -1.26 -5.04 135.00 126.49 2ppb n PRO 46 Ca 0.04 0.76 -0.14 0.00 -2.02 0.00 0.00 63.50 62.14 2ppb n PRO 46 Cb 0.53 -2.55 -0.08 0.00 -0.02 0.00 0.00 33.50 31.38 2ppb n PRO 46 CO 0.00 0.00 0.00 -1.59 1.98 0.00 0.00 175.50 175.89 2ppb s LYS 47 N -2.39 0.78 0.43 -0.52 -2.85 -1.26 -3.80 119.74 110.12 2ppb s LYS 47 Ca 0.61 0.79 0.06 0.00 -1.00 0.00 0.00 55.97 56.44 2ppb s LYS 47 Cb -0.47 0.38 -0.06 0.00 -2.06 0.00 0.00 37.83 35.62 2ppb s LYS 47 CO 0.57 -0.12 0.05 1.41 0.10 0.00 0.00 175.35 177.36 2ppb s MET 48 N 0.12 2.04 -0.08 1.78 -2.45 -1.26 -4.85 119.30 114.60 2ppb s MET 48 Ca -0.02 -2.10 0.12 0.00 -1.25 0.00 0.00 55.69 52.44 2ppb s MET 48 Cb -0.04 -1.70 0.18 0.00 1.25 0.00 0.00 34.83 34.52 2ppb s MET 48 CO 0.02 -0.11 1.07 1.04 1.05 0.00 0.00 175.02 178.09 2ppb n GLN 49 N -1.07 1.14 0.27 4.11 6.02 -1.26 -4.12 117.38 122.47 2ppb n GLN 49 Ca -0.06 -2.00 0.16 0.00 -0.01 0.00 0.00 57.00 55.08 2ppb n GLN 49 Cb 0.67 -1.17 0.72 0.00 1.02 0.00 0.00 30.24 31.47 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 1.72 0.20 -1.91 5.09 2.02 -2.00 -3.45 112.91 114.58 2ppb h THR 50 Ca 0.00 -0.57 0.00 0.00 0.77 0.00 0.00 66.41 66.61 2ppb h THR 50 Cb 1.03 1.47 0.00 0.00 -1.74 0.00 0.00 68.15 68.91 2ppb h THR 50 CO 0.00 0.06 0.00 -0.11 0.37 0.00 0.00 175.52 175.84 2ppb n LEU 51 N -3.23 0.00 -1.45 2.58 7.94 -1.26 -5.02 117.00 116.56 2ppb n LEU 51 Ca -0.00 0.00 0.05 0.00 -1.11 0.00 0.00 56.01 54.95 2ppb n LEU 51 Cb 0.29 0.00 0.28 0.00 0.53 0.00 0.00 43.42 44.52 2ppb n LEU 51 CO 0.28 0.00 0.70 -0.62 -1.11 0.00 0.00 177.39 176.64 2ppb n GLU 52 N 0.00 3.64 0.00 1.96 -0.58 -1.26 -4.63 120.64 119.77 2ppb n GLU 52 Ca 0.00 -2.22 0.00 0.00 -0.42 0.00 0.00 57.16 54.52 2ppb n GLU 52 Cb 0.00 -1.99 0.00 0.00 -0.57 0.00 0.00 31.44 28.88 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 0.54 0.00 0.12 0.62 0.00 -1.26 -3.38 105.19 101.83 2ppb n GLY 53 Ca 0.20 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.34 2ppb n GLY 53 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 2ppb n LEU 54 N -0.61 0.74 0.25 0.99 0.00 -1.26 -3.18 117.00 113.93 2ppb n LEU 54 Ca 0.00 0.63 0.16 0.00 0.00 0.00 0.00 56.01 56.80 2ppb n LEU 54 Cb 0.00 -0.47 0.73 0.00 0.00 0.00 0.00 43.42 43.68 2ppb n LEU 54 CO 0.00 -0.41 1.14 -0.26 0.00 0.00 0.00 177.39 177.85 2ppb h PHE 55 N 0.00 0.00 0.00 1.96 0.05 -1.65 -3.30 116.94 114.00 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 0.52 0.00 0.00 0.00 2.00 0.00 0.00 35.95 38.47 2ppb h PHE 55 CO 0.00 0.00 -0.63 -3.47 -0.18 0.00 0.00 178.31 174.03 2ppb n ASP 56 N -3.09 1.36 -2.74 2.17 2.03 -1.19 -4.99 116.55 110.10 2ppb n ASP 56 Ca 0.01 0.23 -0.01 0.00 0.52 0.00 0.00 54.79 55.53 2ppb n ASP 56 Cb 0.52 -0.61 0.10 0.00 -0.72 0.00 0.00 41.12 40.40 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 -3.86 -0.20 0.00 1.67 9.92 -1.24 -4.93 116.55 117.91 2ppb n ASP 57 Ca -0.09 -2.15 0.00 0.00 -0.53 0.00 0.00 54.79 52.02 2ppb n ASP 57 Cb 0.33 0.20 0.00 0.00 -0.64 0.00 0.00 41.12 41.01 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 -1.12 0.00 -3.89 -0.24 -0.02 -1.26 -4.87 135.00 123.60 2ppb n PRO 58 Ca -0.07 0.00 -0.35 0.00 -2.02 0.00 0.00 63.50 61.06 2ppb n PRO 58 Cb 0.85 -0.14 -0.09 0.00 -0.02 0.00 0.00 33.50 34.10 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 -1.29 5.84 -0.01 2.55 3.04 -1.26 -5.02 114.94 118.78 2ppb s ASN 59 Ca 0.00 0.13 -0.19 0.00 0.04 0.00 0.00 52.86 52.84 2ppb s ASN 59 Cb 0.00 -2.01 -0.10 0.00 -1.54 0.00 0.00 41.25 37.59 2ppb s ASN 59 CO 0.00 0.17 0.86 0.00 -3.04 0.00 0.00 177.10 175.08 2ppb h ALA 60 N 6.75 -0.76 0.00 1.71 0.00 -1.91 -3.27 119.26 121.78 2ppb h ALA 60 Ca -0.38 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 54.37 2ppb h ALA 60 Cb 1.16 0.26 -0.00 0.00 0.00 0.00 0.00 17.79 19.21 2ppb h ALA 60 CO 0.72 -0.71 -0.03 0.28 0.00 0.00 0.00 179.25 179.51 2ppb h VAL 61 N -1.04 0.18 0.00 0.00 2.07 -1.87 -1.15 116.25 114.44 2ppb h VAL 61 Ca -0.07 -0.28 -0.01 0.00 0.82 0.00 0.00 66.70 67.15 2ppb h VAL 61 Cb 0.52 1.23 -0.00 0.00 -1.52 0.00 0.00 31.29 31.52 2ppb h VAL 61 CO 0.11 0.03 -0.07 0.74 0.02 0.00 0.00 177.57 178.41 2ppb h THR 62 N 0.00 0.78 0.01 2.57 2.02 -1.96 -1.46 112.91 114.86 2ppb h THR 62 Ca -0.00 -0.25 -0.02 0.00 0.77 0.00 0.00 66.41 66.91 2ppb h THR 62 Cb 0.23 1.15 0.00 0.00 -1.74 0.00 0.00 68.15 67.79 2ppb h THR 62 CO 0.00 0.06 -0.09 -0.50 0.37 0.00 0.00 175.52 175.37 2ppb h TRP 63 N 0.00 0.07 -0.57 3.16 4.06 -1.32 -3.10 115.95 118.25 2ppb h TRP 63 Ca -0.00 -0.05 0.10 0.00 2.06 0.00 0.00 58.89 61.00 2ppb h TRP 63 Cb 0.14 -0.00 -0.11 0.00 -1.00 0.00 0.00 29.16 28.19 2ppb h TRP 63 CO 0.00 0.97 -0.37 0.00 -3.56 0.00 0.00 178.44 175.47 2ppb h ALA 64 N 0.09 -0.16 -0.56 1.49 0.00 -1.15 0.37 119.26 119.34 2ppb h ALA 64 Ca -0.01 0.14 0.01 0.00 0.00 0.00 0.00 54.91 55.04 2ppb h ALA 64 Cb 1.00 0.84 -0.03 0.00 0.00 0.00 0.00 17.79 19.61 2ppb h ALA 64 CO 0.02 -0.74 0.37 0.52 0.00 0.00 0.00 179.25 179.42 2ppb h MET 65 N -0.20 0.73 -0.20 0.00 2.86 -1.44 0.18 114.93 116.87 2ppb h MET 65 Ca 0.21 -0.04 0.06 0.00 -2.06 0.00 0.00 59.70 57.86 2ppb h MET 65 Cb 0.56 -0.17 -0.01 0.00 0.06 0.00 0.00 31.60 32.04 2ppb h MET 65 CO -0.67 0.48 0.18 -0.22 1.06 0.00 0.00 176.91 177.74 2ppb h LYS 66 N 0.75 0.00 0.00 1.72 1.63 -0.73 0.13 116.57 120.07 2ppb h LYS 66 Ca 0.21 0.00 -0.05 0.00 -0.85 0.00 0.00 60.65 59.95 2ppb h LYS 66 Cb -0.08 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 31.54 2ppb h LYS 66 CO -0.05 0.00 -0.36 0.93 -3.45 0.00 0.00 179.45 176.52 2ppb h GLU 67 N 0.00 0.00 -0.71 1.90 5.08 0.96 -3.34 114.58 118.47 2ppb h GLU 67 Ca 0.10 0.00 0.15 0.00 -1.00 0.00 0.00 59.36 58.61 2ppb h GLU 67 Cb 0.45 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.65 2ppb h GLU 67 CO -0.00 0.64 0.48 1.25 -1.00 0.00 0.00 179.01 180.38 2ppb h LEU 68 N -1.00 0.29 -2.33 1.33 5.85 -0.36 0.39 115.31 119.48 2ppb h LEU 68 Ca -0.08 0.02 -0.00 0.00 0.84 0.00 0.00 57.88 58.65 2ppb h LEU 68 Cb 0.78 -0.04 -0.00 0.00 0.37 0.00 0.00 40.66 41.77 2ppb h LEU 68 CO -0.05 0.15 -0.01 0.25 -0.34 0.00 0.00 178.44 178.45 2ppb h LEU 69 N 0.31 0.00-10.78 2.25 6.46 -0.87 -3.41 115.31 109.27 2ppb h LEU 69 Ca 0.35 0.00 -0.46 0.00 -0.12 0.00 0.00 57.88 57.65 2ppb h LEU 69 Cb 0.91 0.00 0.12 0.00 -0.73 0.00 0.00 40.66 40.96 2ppb h LEU 69 CO -0.09 0.01 0.26 -0.89 -0.62 0.00 0.00 178.44 177.10 2ppb s THR 70 N -4.73 2.04 -0.52 1.05 2.01 0.14 -5.02 115.64 110.60 2ppb s THR 70 Ca -0.05 -0.33 0.03 0.00 0.31 0.00 0.00 61.69 61.65 2ppb s THR 70 Cb 0.16 -2.71 0.42 0.00 0.01 0.00 0.00 72.50 70.38 2ppb s THR 70 CO 0.58 0.00 1.51 0.61 -0.69 0.00 0.00 174.62 176.63 2ppb n GLY 71 N -3.30 6.00 0.13 4.40 0.00 -1.26 -4.67 105.19 106.49 2ppb n GLY 71 Ca 0.16 -2.59 -0.19 0.00 0.00 0.00 0.00 46.02 43.40 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 -0.65 0.60 -1.58 1.61 1.74 -1.26 -5.01 116.66 112.11 2ppb n ARG 72 Ca 0.48 0.16 -0.30 0.00 -0.77 0.00 0.00 57.85 57.43 2ppb n ARG 72 Cb 0.67 -1.48 0.09 0.00 -1.02 0.00 0.00 32.46 30.72 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 -6.62 2.56 -0.03 0.55 1.43 -1.26 -5.08 118.68 110.23 2ppb s LEU 73 Ca -0.34 1.25 -0.00 0.00 -1.03 0.00 0.00 54.13 54.00 2ppb s LEU 73 Cb 0.10 -3.84 0.03 0.00 0.03 0.00 0.00 46.19 42.50 2ppb s LEU 73 CO 0.55 -1.98 0.04 -0.69 0.23 0.00 0.00 176.35 174.50 2ppb s VAL 74 N -3.19 -0.06 -0.24 -1.59 1.01 -1.26 -5.08 120.40 109.98 2ppb s VAL 74 Ca 0.61 0.23 0.01 0.00 0.00 0.00 0.00 61.98 62.83 2ppb s VAL 74 Cb -0.14 -0.10 0.06 0.00 0.00 0.00 0.00 36.38 36.20 2ppb s VAL 74 CO 0.54 0.09 -0.06 0.72 0.00 0.00 0.00 175.10 176.39 2ppb s PHE 75 N 1.14 2.62 0.36 5.22 -0.12 -1.26 -5.09 117.98 120.85 2ppb s PHE 75 Ca -0.08 -1.92 0.07 0.00 -0.05 0.00 0.00 56.93 54.95 2ppb s PHE 75 Cb -0.13 -1.70 -0.07 0.00 -0.63 0.00 0.00 43.02 40.50 2ppb s PHE 75 CO -0.03 -0.80 -0.02 0.20 -0.05 0.00 0.00 175.22 174.52 2ppb s GLY 76 N 1.32 2.24 0.29 1.99 0.00 -1.26 -5.02 107.32 106.88 2ppb s GLY 76 Ca -0.06 -2.14 0.04 0.00 0.00 0.00 0.00 44.72 42.56 2ppb s GLY 76 CO -0.06 -1.99 1.72 0.83 0.00 0.00 0.00 173.10 173.60 2ppb h GLU 77 N 1.98 0.38 -1.22 2.90 4.39 -2.04 -3.38 114.58 117.58 2ppb h GLU 77 Ca -0.42 -0.15 -0.19 0.00 0.34 0.00 0.00 59.36 58.94 2ppb h GLU 77 Cb 1.24 -0.02 -0.20 0.00 -0.10 0.00 0.00 28.75 29.67 2ppb h GLU 77 CO 0.74 0.65 -0.54 -0.80 -1.16 0.00 0.00 179.01 177.90 2ppb s ASN 78 N -6.84 -0.94 -0.20 1.42 0.01 -1.26 -5.03 114.94 102.09 2ppb s ASN 78 Ca -0.06 -1.58 -0.13 0.00 -0.71 0.00 0.00 52.86 50.38 2ppb s ASN 78 Cb 0.14 1.56 -0.20 0.00 0.41 0.00 0.00 41.25 43.16 2ppb s ASN 78 CO 0.78 -0.12 0.10 -0.11 -1.51 0.00 0.00 177.10 176.25 2ppb n LEU 79 N 3.49 2.22 -3.75 0.60 7.94 -1.26 -4.94 117.00 121.30 2ppb n LEU 79 Ca 0.16 0.29 -0.20 0.00 -1.11 0.00 0.00 56.01 55.15 2ppb n LEU 79 Cb 0.54 -0.98 -0.17 0.00 0.53 0.00 0.00 43.42 43.34 2ppb n LEU 79 CO 0.01 0.57 -0.36 -0.69 -1.11 0.00 0.00 177.39 175.80 2ppb s VAL 80 N -2.46 0.13 -0.25 1.96 1.01 -1.26 -5.09 120.40 114.43 2ppb s VAL 80 Ca -0.30 0.23 -0.24 0.00 0.00 0.00 0.00 61.98 61.68 2ppb s VAL 80 Cb 0.08 -0.30 -0.10 0.00 0.00 0.00 0.00 36.38 36.06 2ppb s VAL 80 CO 0.62 0.19 0.84 -2.65 0.00 0.00 0.00 175.10 174.11 2ppb n PRO 81 N 4.90 0.00 -0.25 2.72 -0.02 -1.26 -4.78 135.00 136.31 2ppb n PRO 81 Ca -0.12 0.00 0.05 0.00 -2.02 0.00 0.00 63.50 61.42 2ppb n PRO 81 Cb 0.50 -0.76 0.12 0.00 -0.02 0.00 0.00 33.50 33.34 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 2.25 -0.06 -0.02 -0.52 -0.58 -1.26 -2.49 120.64 117.96 2ppb n GLU 82 Ca 0.17 1.08 -0.21 0.00 -0.42 0.00 0.00 57.16 57.78 2ppb n GLU 82 Cb -0.03 -1.63 -0.14 0.00 -0.57 0.00 0.00 31.44 29.07 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 -5.10 2.10 0.12 1.62 -0.08 -1.26 -4.23 116.55 109.72 2ppb n ASP 83 Ca 0.12 0.15 0.10 0.00 -1.51 0.00 0.00 54.79 53.65 2ppb n ASP 83 Cb 0.39 -0.79 0.45 0.00 2.34 0.00 0.00 41.12 43.51 2ppb n ASP 83 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 2ppb n ARG 84 N -3.44 0.13 -0.03 -0.67 1.74 -1.04 -2.80 116.66 110.55 2ppb n ARG 84 Ca -0.34 0.51 -0.14 0.00 -0.77 0.00 0.00 57.85 57.11 2ppb n ARG 84 Cb 1.04 -1.83 -0.09 0.00 -1.02 0.00 0.00 32.46 30.56 2ppb n ARG 84 CO 0.00 0.00 0.00 1.25 -1.52 0.00 0.00 177.63 177.36 2ppb h LEU 85 N 0.00 0.20 -1.87 0.55 5.85 -1.70 -2.30 115.31 116.05 2ppb h LEU 85 Ca 0.00 -0.59 -0.03 0.00 0.84 0.00 0.00 57.88 58.10 2ppb h LEU 85 Cb 0.15 -0.06 -0.00 0.00 0.37 0.00 0.00 40.66 41.12 2ppb h LEU 85 CO 0.00 0.76 -0.13 0.06 -0.34 0.00 0.00 178.44 178.79 2ppb h GLN 86 N -0.35 0.00 0.15 1.25 3.07 -1.75 -0.40 115.11 117.09 2ppb h GLN 86 Ca -0.00 0.00 -0.01 0.00 0.09 0.00 0.00 58.65 58.73 2ppb h GLN 86 Cb 0.73 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.29 2ppb h GLN 86 CO 0.03 0.13 -0.07 0.87 0.09 0.00 0.00 178.83 179.88 2ppb h LYS 87 N 0.00 -0.20 0.00 0.06 1.57 -1.57 -2.86 116.57 113.57 2ppb h LYS 87 Ca -0.00 0.01 -0.03 0.00 -1.87 0.00 0.00 60.65 58.76 2ppb h LYS 87 Cb 0.32 0.04 -0.00 0.00 0.08 0.00 0.00 32.23 32.67 2ppb h LYS 87 CO 0.02 0.22 -0.16 0.93 -0.57 0.00 0.00 179.45 179.88 2ppb h GLU 88 N -0.91 0.00 -0.27 3.15 4.39 -1.25 -2.48 114.58 117.22 2ppb h GLU 88 Ca -0.02 0.00 -0.11 0.00 0.34 0.00 0.00 59.36 59.57 2ppb h GLU 88 Cb 0.51 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.15 2ppb h GLU 88 CO 0.03 0.16 -0.27 1.98 -1.16 0.00 0.00 179.01 179.75 2ppb h MET 89 N 0.00 0.65 -0.42 2.33 4.05 -1.15 -3.04 114.93 117.36 2ppb h MET 89 Ca -0.00 -0.35 -0.07 0.00 -0.28 0.00 0.00 59.70 59.00 2ppb h MET 89 Cb 0.30 0.01 -0.02 0.00 -0.80 0.00 0.00 31.60 31.09 2ppb h MET 89 CO 0.02 0.96 -0.05 0.93 0.23 0.00 0.00 176.91 179.00 2ppb h GLU 90 N 0.38 0.70 -0.68 0.39 5.08 -1.23 -2.29 114.58 116.93 2ppb h GLU 90 Ca 0.04 -0.19 -0.03 0.00 -1.00 0.00 0.00 59.36 58.18 2ppb h GLU 90 Cb 0.84 -0.08 -0.03 0.00 0.50 0.00 0.00 28.75 29.98 2ppb h GLU 90 CO 0.07 0.74 0.30 0.00 -1.00 0.00 0.00 179.01 179.12 2ppb h ARG 91 N 0.65 0.98 0.00 2.33 3.08 -1.44 -3.30 114.38 116.68 2ppb h ARG 91 Ca 0.12 -0.15 0.00 0.00 0.07 0.00 0.00 59.98 60.03 2ppb h ARG 91 Cb 0.47 -0.17 0.00 0.00 0.08 0.00 0.00 29.97 30.35 2ppb h ARG 91 CO 0.02 0.78 -0.93 1.28 -1.07 0.00 0.00 179.97 180.06 2ppb n LEU 92 N -4.32 0.76 -3.97 3.04 4.77 -1.14 -4.88 117.00 111.26 2ppb n LEU 92 Ca 0.06 -0.46 -0.31 0.00 -0.03 0.00 0.00 56.01 55.28 2ppb n LEU 92 Cb 0.16 0.00 -0.15 0.00 -2.33 0.00 0.00 43.42 41.10 2ppb n LEU 92 CO 0.39 0.19 -0.35 -0.31 -1.33 0.00 0.00 177.39 175.98 2ppb s TYR 93 N -2.73 3.21 0.31 -1.77 4.12 -0.87 -5.07 117.35 114.53 2ppb s TYR 93 Ca 0.06 -2.58 0.00 0.00 0.02 0.00 0.00 57.07 54.57 2ppb s TYR 93 Cb 0.13 -2.46 0.49 0.00 -1.52 0.00 0.00 41.96 38.60 2ppb s TYR 93 CO 0.73 -0.91 1.89 -1.35 0.02 0.00 0.00 175.55 175.93 2ppb h PRO 94 N 7.75 0.81 -1.34 -1.71 0.11 -1.83 -3.43 132.00 132.35 2ppb h PRO 94 Ca -0.09 -0.12 0.39 0.00 0.11 0.00 0.00 66.00 66.29 2ppb h PRO 94 Cb 1.03 -0.14 -0.08 0.00 0.11 0.00 0.00 31.00 31.92 2ppb h PRO 94 CO 0.49 0.67 0.94 0.28 -0.21 0.00 0.00 178.00 180.17 2ppb h VAL 95 N 0.80 0.30 0.00 3.15 2.07 -1.96 -3.50 116.25 117.10 2ppb h VAL 95 Ca 0.19 -0.03 0.00 0.00 0.82 0.00 0.00 66.70 67.68 2ppb h VAL 95 Cb 0.16 0.21 0.00 0.00 -1.52 0.00 0.00 31.29 30.14 2ppb h VAL 95 CO -0.02 0.02 0.00 1.21 0.02 0.00 0.00 177.57 178.80