#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2daq s SER 2 N 0.00 5.67 -0.25 1.61 0.01 -1.26 -5.04 113.70 114.44 2daq s SER 2 Ca 0.00 -0.06 -0.32 0.00 1.31 0.00 0.00 55.95 56.88 2daq s SER 2 Cb 0.00 -2.03 0.17 0.00 0.21 0.00 0.00 66.02 64.36 2daq s SER 2 CO 0.00 -0.02 1.28 -0.44 0.41 0.00 0.00 173.24 174.47 2daq s SER 3 N 1.53 -0.10 0.00 2.44 0.01 -1.26 -5.17 113.70 111.15 2daq s SER 3 Ca 0.06 0.07 0.00 0.00 1.31 0.00 0.00 55.95 57.40 2daq s SER 3 Cb -0.15 0.09 0.00 0.00 0.21 0.00 0.00 66.02 66.17 2daq s SER 3 CO 0.07 -0.12 0.00 0.61 0.41 0.00 0.00 173.24 174.21 2daq n GLY 4 N 0.33 1.18 3.45 3.44 0.00 -1.26 -5.00 105.19 107.32 2daq n GLY 4 Ca -0.01 -0.95 -0.44 0.00 0.00 0.00 0.00 46.02 44.63 2daq n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2daq s SER 5 N -1.00 6.22 0.06 1.61 0.15 -1.26 -5.04 113.70 114.44 2daq s SER 5 Ca 0.00 -0.86 0.09 0.00 0.70 0.00 0.00 55.95 55.88 2daq s SER 5 Cb 0.00 -2.26 -0.03 0.00 -1.71 0.00 0.00 66.02 62.02 2daq s SER 5 CO 0.00 -0.77 -0.25 -0.94 1.20 0.00 0.00 173.24 172.47 2daq s SER 6 N 2.40 3.05 0.02 5.45 1.04 -1.26 -4.95 113.70 119.46 2daq s SER 6 Ca 0.13 -0.62 0.00 0.00 0.48 0.00 0.00 55.95 55.95 2daq s SER 6 Cb -0.19 -0.25 0.00 0.00 0.10 0.00 0.00 66.02 65.68 2daq s SER 6 CO 0.12 0.22 0.00 0.61 0.98 0.00 0.00 173.24 175.17 2daq n GLY 7 N 1.58 1.94 3.64 7.32 0.00 -1.26 -4.77 105.19 113.64 2daq n GLY 7 Ca -0.17 -0.19 -0.35 0.00 0.00 0.00 0.00 46.02 45.31 2daq n GLY 7 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2daq s LYS 8 N 0.00 3.38 -0.05 1.61 1.02 -1.26 -5.04 119.74 119.40 2daq s LYS 8 Ca 0.00 -0.41 -0.40 0.00 0.02 0.00 0.00 55.97 55.18 2daq s LYS 8 Cb 0.00 -2.93 -0.19 0.00 -0.52 0.00 0.00 37.83 34.19 2daq s LYS 8 CO 0.00 0.51 1.24 1.28 -0.92 0.00 0.00 175.35 177.45 2daq n LEU 9 N 2.76 0.68 0.00 3.17 4.77 -1.26 -4.93 117.00 122.19 2daq n LEU 9 Ca -0.18 1.15 -0.13 0.00 -0.03 0.00 0.00 56.01 56.82 2daq n LEU 9 Cb 0.53 -1.00 0.09 0.00 -2.33 0.00 0.00 43.42 40.72 2daq n LEU 9 CO 0.31 -1.49 0.39 1.41 -1.33 0.00 0.00 177.39 176.68 2daq n HIS 10 N 2.26 -3.95 -2.26 -1.77 8.25 -1.26 -5.03 115.22 111.46 2daq n HIS 10 Ca 0.21 -0.54 -0.26 0.00 -0.26 0.00 0.00 57.72 56.87 2daq n HIS 10 Cb 0.09 -0.45 0.09 0.00 1.12 0.00 0.00 29.99 30.84 2daq n HIS 10 CO 0.00 0.00 0.00 0.71 0.64 0.00 0.00 176.34 177.69 2daq s TYR 11 N -2.25 2.43 -1.04 4.41 2.02 -1.26 -4.44 117.35 117.23 2daq s TYR 11 Ca 0.34 0.25 -0.21 0.00 -0.37 0.00 0.00 57.07 57.08 2daq s TYR 11 Cb -0.01 -3.28 0.03 0.00 -0.40 0.00 0.00 41.96 38.30 2daq s TYR 11 CO 0.24 -1.64 0.63 1.17 -1.57 0.00 0.00 175.55 174.38 2daq n LYS 12 N -3.01 -0.75 -3.64 -0.62 3.00 0.66 -4.92 118.16 108.88 2daq n LYS 12 Ca 0.11 0.32 -0.23 0.00 -0.00 0.00 0.00 58.31 58.51 2daq n LYS 12 Cb 0.60 -2.28 -0.18 0.00 0.00 0.00 0.00 35.03 33.18 2daq n LYS 12 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.40 176.26 2daq s GLN 13 N -6.41 -0.02 0.05 1.64 0.74 -1.21 -4.92 119.66 109.53 2daq s GLN 13 Ca 0.29 0.17 -0.31 0.00 0.05 0.00 0.00 55.36 55.56 2daq s GLN 13 Cb -0.16 -1.11 -0.07 0.00 1.10 0.00 0.00 33.01 32.77 2daq s GLN 13 CO 0.93 -0.49 1.50 0.42 -0.55 0.00 0.00 175.29 177.10 2daq s ILE 14 N 2.16 3.36 0.14 -2.34 -1.09 -1.26 -1.38 121.20 120.79 2daq s ILE 14 Ca 0.04 0.82 -0.01 0.00 -2.23 0.00 0.00 60.65 59.27 2daq s ILE 14 Cb -0.14 -3.53 -0.04 0.00 -1.58 0.00 0.00 42.46 37.18 2daq s ILE 14 CO -0.06 0.01 0.07 0.68 -1.23 0.00 0.00 174.94 174.41 2daq s VAL 15 N 2.26 0.09 -0.40 2.92 -7.23 0.46 -2.77 120.40 115.74 2daq s VAL 15 Ca 0.68 -1.93 -0.12 0.00 -1.81 0.00 0.00 61.98 58.80 2daq s VAL 15 Cb -0.36 -2.13 0.03 0.00 0.56 0.00 0.00 36.38 34.48 2daq s VAL 15 CO 0.29 -0.37 0.25 0.26 -0.31 0.00 0.00 175.10 175.22 2daq s TRP 16 N -4.07 3.25 0.35 2.82 0.52 0.26 -0.16 118.94 121.92 2daq s TRP 16 Ca 0.27 -0.89 -0.27 0.00 0.02 0.00 0.00 56.10 55.23 2daq s TRP 16 Cb 0.07 -2.57 -0.09 0.00 -1.15 0.00 0.00 33.47 29.73 2daq s TRP 16 CO 0.04 -0.66 1.22 0.54 0.02 0.00 0.00 176.95 178.12 2daq s VAL 17 N 1.59 2.98 -0.24 4.03 0.11 0.37 -0.67 120.40 128.57 2daq s VAL 17 Ca 0.03 0.92 -0.21 0.00 -2.93 0.00 0.00 61.98 59.79 2daq s VAL 17 Cb -0.20 -3.56 -0.02 0.00 -1.53 0.00 0.00 36.38 31.07 2daq s VAL 17 CO 0.07 0.17 0.66 -0.75 -3.33 0.00 0.00 175.10 171.92 2daq s LYS 18 N -1.95 4.15 0.00 1.54 2.20 -0.43 -1.67 119.74 123.58 2daq s LYS 18 Ca 0.52 0.62 0.00 0.00 -0.36 0.00 0.00 55.97 56.75 2daq s LYS 18 Cb -0.35 -3.63 0.00 0.00 -1.51 0.00 0.00 37.83 32.34 2daq s LYS 18 CO 0.46 -0.38 0.00 1.28 -0.36 0.00 0.00 175.35 176.35 2daq n LEU 19 N 5.56 0.00 0.00 5.43 4.77 -1.26 -4.97 117.00 126.53 2daq n LEU 19 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 2daq n LEU 19 Cb 0.49 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.58 2daq n LEU 19 CO 0.44 -0.23 0.00 0.61 -1.33 0.00 0.00 177.39 176.87 2daq n GLY 20 N 3.42 1.99 5.00 -0.72 0.00 -1.20 -4.96 105.19 108.72 2daq n GLY 20 Ca 0.00 -2.07 0.00 0.00 0.00 0.00 0.00 46.02 43.95 2daq n GLY 20 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 2daq n ASN 21 N 0.00 0.00 -2.81 1.61 4.13 -1.26 -4.08 115.26 112.85 2daq n ASN 21 Ca 0.00 0.00 -0.32 0.00 1.68 0.00 0.00 54.58 55.94 2daq n ASN 21 Cb 0.00 0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.24 2daq n ASN 21 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 2daq n TYR 22 N 0.00 3.38 -1.09 3.10 4.19 -1.26 -5.07 117.16 120.41 2daq n TYR 22 Ca 0.00 -3.05 0.15 0.00 3.31 0.00 0.00 57.90 58.30 2daq n TYR 22 Cb 0.00 -0.55 -0.04 0.00 0.49 0.00 0.00 39.34 39.24 2daq n TYR 22 CO 0.00 0.00 0.00 0.54 0.91 0.00 0.00 176.86 178.31 2daq n ARG 23 N -0.40 -2.19 -1.90 2.98 3.00 -1.26 -4.83 116.66 112.06 2daq n ARG 23 Ca 0.42 1.47 -0.30 0.00 -0.01 0.00 0.00 57.85 59.43 2daq n ARG 23 Cb 0.46 -2.68 0.19 0.00 0.00 0.00 0.00 32.46 30.43 2daq n ARG 23 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.63 176.05 2daq s TRP 24 N -2.07 1.53 -0.00 -1.55 0.52 -1.26 -3.27 118.94 112.84 2daq s TRP 24 Ca 0.00 0.32 0.02 0.00 0.02 0.00 0.00 56.10 56.45 2daq s TRP 24 Cb 0.00 -4.11 -0.00 0.00 -1.15 0.00 0.00 33.47 28.21 2daq s TRP 24 CO 0.00 -2.71 -0.05 -0.46 0.02 0.00 0.00 176.95 173.75 2daq s TRP 25 N -3.86 0.46 0.35 -1.98 -0.11 -0.67 -4.94 118.94 108.19 2daq s TRP 25 Ca 0.74 -0.10 -0.26 0.00 1.22 0.00 0.00 56.10 57.70 2daq s TRP 25 Cb -0.04 -0.30 -0.09 0.00 -1.50 0.00 0.00 33.47 31.54 2daq s TRP 25 CO 0.53 -0.01 1.06 -1.25 -4.62 0.00 0.00 176.95 172.66 2daq s PRO 26 N -0.17 4.35 0.16 5.86 0.04 -1.26 0.14 135.00 144.12 2daq s PRO 26 Ca 0.02 1.61 -0.23 0.00 0.04 0.00 0.00 61.00 62.44 2daq s PRO 26 Cb -0.02 -2.79 0.07 0.00 0.04 0.00 0.00 34.50 31.80 2daq s PRO 26 CO -0.00 0.00 0.63 0.00 0.04 0.00 0.00 177.00 177.67 2daq s ALA 27 N -1.47 -1.57 -0.06 8.56 0.00 0.78 -3.23 121.76 124.77 2daq s ALA 27 Ca 0.53 0.43 0.02 0.00 0.00 0.00 0.00 51.96 52.94 2daq s ALA 27 Cb -0.26 0.86 0.02 0.00 0.00 0.00 0.00 23.12 23.74 2daq s ALA 27 CO 0.32 -0.80 -0.09 -2.00 0.00 0.00 0.00 175.76 173.20 2daq s GLU 28 N -3.73 1.34 0.31 0.00 2.12 -0.92 0.17 118.70 117.99 2daq s GLU 28 Ca 0.02 -0.28 -0.29 0.00 0.36 0.00 0.00 54.97 54.78 2daq s GLU 28 Cb -0.02 -1.19 -0.11 0.00 0.26 0.00 0.00 34.13 33.08 2daq s GLU 28 CO -0.11 -0.03 1.52 0.42 -0.54 0.00 0.00 175.26 176.53 2daq s ILE 29 N 0.81 2.19 0.48 -3.70 1.01 -0.48 -1.43 121.20 120.09 2daq s ILE 29 Ca -0.12 0.17 0.03 0.00 0.00 0.00 0.00 60.65 60.73 2daq s ILE 29 Cb -0.15 -3.11 -0.03 0.00 0.01 0.00 0.00 42.46 39.18 2daq s ILE 29 CO 0.02 0.03 0.01 0.00 0.00 0.00 0.00 174.94 175.00 2daq s ASN 31 N -3.82 6.32 0.49 0.00 -0.87 -1.26 -4.13 114.94 111.67 2daq s ASN 31 Ca 0.14 0.27 0.28 0.00 -1.57 0.00 0.00 52.86 51.98 2daq s ASN 31 Cb 0.04 -1.95 0.88 0.00 -0.02 0.00 0.00 41.25 40.19 2daq s ASN 31 CO 0.07 -0.14 1.80 1.55 -2.57 0.00 0.00 177.10 177.81 2daq h PRO 32 N 1.20 0.00 -0.00 -0.60 0.13 -1.93 -2.56 132.00 128.24 2daq h PRO 32 Ca -0.50 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.63 2daq h PRO 32 Cb 1.22 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 2daq h PRO 32 CO 0.63 0.00 -0.27 0.54 -0.23 0.00 0.00 178.00 178.66 2daq n ARG 33 N -3.06 0.20 -0.04 0.86 5.12 -1.26 -4.25 116.66 114.23 2daq n ARG 33 Ca 0.02 -0.09 -0.04 0.00 -1.93 0.00 0.00 57.85 55.82 2daq n ARG 33 Cb 0.41 -1.50 -0.01 0.00 -1.16 0.00 0.00 32.46 30.20 2daq n ARG 33 CO 0.00 0.00 0.00 0.45 -1.93 0.00 0.00 177.63 176.15 2daq n SER 34 N -1.33 1.00 -4.21 0.55 2.88 -0.99 -4.98 113.62 106.55 2daq n SER 34 Ca 0.08 0.33 -0.36 0.00 -1.33 0.00 0.00 58.87 57.59 2daq n SER 34 Cb 0.33 -0.67 0.06 0.00 -0.75 0.00 0.00 64.21 63.18 2daq n SER 34 CO 0.00 0.00 0.00 1.33 -1.23 0.00 0.00 175.04 175.14 2daq n VAL 35 N -3.54 0.29 -2.53 2.46 0.24 -1.03 -4.89 118.33 109.33 2daq n VAL 35 Ca -0.06 -0.41 -0.34 0.00 -2.04 0.00 0.00 64.34 61.49 2daq n VAL 35 Cb 0.20 -0.26 -0.03 0.00 -1.47 0.00 0.00 33.84 32.28 2daq n VAL 35 CO 0.00 0.00 0.00 -2.16 -2.14 0.00 0.00 176.83 172.53 2daq s PRO 36 N -2.36 3.79 0.46 7.34 0.04 -1.26 -4.78 135.00 138.23 2daq s PRO 36 Ca 0.50 1.36 0.29 0.00 0.04 0.00 0.00 61.00 63.19 2daq s PRO 36 Cb -0.26 -2.09 1.37 0.00 0.04 0.00 0.00 34.50 33.56 2daq s PRO 36 CO 0.73 -0.44 1.70 -0.07 0.04 0.00 0.00 177.00 178.96 2daq h LEU 37 N 1.53 0.24 -0.83 -3.56 -0.00 -1.92 0.90 115.31 111.68 2daq h LEU 37 Ca -0.49 0.08 0.20 0.00 -0.00 0.00 0.00 57.88 57.66 2daq h LEU 37 Cb 1.22 0.05 -0.12 0.00 -0.00 0.00 0.00 40.66 41.81 2daq h LEU 37 CO 0.59 -0.04 0.27 -1.13 -0.00 0.00 0.00 178.44 178.12 2daq h ASN 38 N 0.16 0.13 0.04 -0.43 -1.24 -2.00 0.88 115.58 113.12 2daq h ASN 38 Ca 0.71 0.16 -0.00 0.00 0.71 0.00 0.00 56.30 57.88 2daq h ASN 38 Cb 2.28 0.19 0.00 0.00 0.73 0.00 0.00 38.32 41.52 2daq h ASN 38 CO -0.26 -0.05 -0.02 0.40 -1.29 0.00 0.00 177.43 176.21 2daq h ILE 39 N 0.31 1.16 -1.04 2.57 1.08 0.46 -3.28 117.51 118.77 2daq h ILE 39 Ca 0.50 -1.70 0.32 0.00 -0.39 0.00 0.00 64.86 63.59 2daq h ILE 39 Cb 0.92 2.12 -0.14 0.00 -3.07 0.00 0.00 36.82 36.65 2daq h ILE 39 CO -0.55 0.37 0.61 1.56 -0.69 0.00 0.00 178.15 179.44 2daq h GLN 40 N -0.94 0.32 -0.63 2.37 4.20 -0.52 1.37 115.11 121.28 2daq h GLN 40 Ca -0.01 -0.02 0.15 0.00 0.06 0.00 0.00 58.65 58.84 2daq h GLN 40 Cb 0.64 -0.07 -0.03 0.00 0.30 0.00 0.00 27.48 28.32 2daq h GLN 40 CO 0.01 0.21 0.43 0.78 -0.67 0.00 0.00 178.83 179.59 2daq h GLY 41 N 0.33 0.30 0.00 3.46 0.00 0.70 -3.09 103.07 104.77 2daq h GLY 41 Ca 0.73 -0.08 0.00 0.00 0.00 0.00 0.00 47.33 47.98 2daq h GLY 41 CO -0.55 0.03 0.00 1.04 0.00 0.00 0.00 176.54 177.06 2daq n LEU 42 N -4.42 0.00 -1.88 3.11 4.77 0.47 -4.99 117.00 114.06 2daq n LEU 42 Ca 0.12 0.46 0.00 0.00 -0.03 0.00 0.00 56.01 56.56 2daq n LEU 42 Cb 0.57 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.66 2daq n LEU 42 CO 0.35 0.00 -0.37 1.17 -1.33 0.00 0.00 177.39 177.21 2daq n LYS 43 N -0.70 -4.08 -0.06 3.23 3.00 -1.17 -5.01 118.16 113.36 2daq n LYS 43 Ca 0.00 3.05 -0.05 0.00 -0.00 0.00 0.00 58.31 61.31 2daq n LYS 43 Cb 0.00 -3.51 -0.02 0.00 0.00 0.00 0.00 35.03 31.50 2daq n LYS 43 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.40 178.98 2daq n HIS 44 N 1.42 0.49 0.02 5.64 -0.00 -1.26 -5.06 115.22 116.47 2daq n HIS 44 Ca 0.00 0.21 0.00 0.00 -0.00 0.00 0.00 57.72 57.93 2daq n HIS 44 Cb 0.00 -0.58 0.00 0.00 -0.00 0.00 0.00 29.99 29.41 2daq n HIS 44 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.34 172.87 2daq n ASP 45 N -4.15 -0.44 0.00 0.26 -0.08 -1.26 -5.09 116.55 105.80 2daq n ASP 45 Ca -0.08 0.11 0.00 0.00 -1.51 0.00 0.00 54.79 53.31 2daq n ASP 45 Cb 0.29 0.74 0.00 0.00 2.34 0.00 0.00 41.12 44.49 2daq n ASP 45 CO 0.00 0.00 0.00 0.18 0.12 0.00 0.00 177.20 177.50 2daq n LEU 46 N -2.39 0.00 -0.39 -2.67 4.77 -1.26 -4.99 117.00 110.07 2daq n LEU 46 Ca 0.00 0.00 -0.10 0.00 -0.03 0.00 0.00 56.01 55.88 2daq n LEU 46 Cb 0.00 0.13 -0.09 0.00 -2.33 0.00 0.00 43.42 41.13 2daq n LEU 46 CO 0.00 -0.13 0.45 0.61 -1.33 0.00 0.00 177.39 176.99 2daq n GLY 47 N -1.09 -2.37 3.39 -0.72 0.00 -1.26 -4.47 105.19 98.67 2daq n GLY 47 Ca 0.00 1.09 -0.55 0.00 0.00 0.00 0.00 46.02 46.57 2daq n GLY 47 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2daq n ASP 48 N -5.16 -0.35 -4.40 1.61 9.92 -1.25 -4.83 116.55 112.08 2daq n ASP 48 Ca 0.02 1.12 -0.24 0.00 -0.53 0.00 0.00 54.79 55.16 2daq n ASP 48 Cb 0.25 -0.91 -0.11 0.00 -0.64 0.00 0.00 41.12 39.71 2daq n ASP 48 CO 0.00 0.00 0.00 0.72 0.13 0.00 0.00 177.20 178.05 2daq s PHE 49 N -0.27 2.12 0.16 1.24 -0.12 -1.02 -4.79 117.98 115.30 2daq s PHE 49 Ca 0.81 -0.40 -0.30 0.00 -0.05 0.00 0.00 56.93 57.00 2daq s PHE 49 Cb -1.15 -1.03 -0.07 0.00 -0.63 0.00 0.00 43.02 40.14 2daq s PHE 49 CO 0.55 0.48 1.13 -1.25 -0.05 0.00 0.00 175.22 176.08 2daq s PRO 50 N -2.88 4.55 0.03 1.99 0.04 -1.26 -3.44 135.00 134.04 2daq s PRO 50 Ca 0.21 1.74 0.01 0.00 0.04 0.00 0.00 61.00 63.01 2daq s PRO 50 Cb -0.06 -3.28 -0.02 0.00 0.04 0.00 0.00 34.50 31.17 2daq s PRO 50 CO 0.10 -0.00 -0.06 0.14 0.04 0.00 0.00 177.00 177.21 2daq s VAL 51 N -0.01 0.39 -0.19 -0.36 -7.23 -1.10 0.44 120.40 112.34 2daq s VAL 51 Ca 0.51 -1.00 -0.03 0.00 -1.81 0.00 0.00 61.98 59.65 2daq s VAL 51 Cb -0.30 -0.49 -0.01 0.00 0.56 0.00 0.00 36.38 36.14 2daq s VAL 51 CO 0.34 -0.41 -0.06 0.12 -0.31 0.00 0.00 175.10 174.78 2daq s PHE 52 N -1.38 2.93 -0.30 2.82 5.36 -0.51 -2.58 117.98 124.32 2daq s PHE 52 Ca -0.12 -0.81 -0.21 0.00 -0.96 0.00 0.00 56.93 54.83 2daq s PHE 52 Cb -0.10 -2.03 -0.01 0.00 -0.34 0.00 0.00 43.02 40.54 2daq s PHE 52 CO -0.00 -0.42 0.66 -0.06 -1.46 0.00 0.00 175.22 173.94 2daq s PHE 53 N 1.10 3.22 0.95 10.12 0.40 -0.43 -2.17 117.98 131.17 2daq s PHE 53 Ca 0.01 0.65 -0.11 0.00 -0.60 0.00 0.00 56.93 56.88 2daq s PHE 53 Cb -0.15 -3.01 0.16 0.00 0.51 0.00 0.00 43.02 40.53 2daq s PHE 53 CO -0.01 -0.47 1.09 -0.06 0.70 0.00 0.00 175.22 176.47 2daq s PHE 54 N 2.66 1.93 0.00 0.36 0.08 -1.20 0.12 117.98 121.93 2daq s PHE 54 Ca 0.27 1.40 0.00 0.00 0.12 0.00 0.00 56.93 58.71 2daq s PHE 54 Cb -0.15 -3.18 0.00 0.00 -0.57 0.00 0.00 43.02 39.12 2daq s PHE 54 CO 0.11 -2.80 0.00 0.41 -0.10 0.00 0.00 175.22 172.84 2daq n GLY 55 N -0.35 1.26 0.12 4.36 0.00 -1.26 -3.91 105.19 105.41 2daq n GLY 55 Ca 0.07 -0.02 -0.19 0.00 0.00 0.00 0.00 46.02 45.88 2daq n GLY 55 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 2daq h SER 56 N 0.00 0.57 -4.67 1.61 4.64 -1.90 -3.47 113.55 110.34 2daq h SER 56 Ca 0.00 -0.64 -0.05 0.00 -0.47 0.00 0.00 61.79 60.63 2daq h SER 56 Cb 0.00 -0.19 0.04 0.00 -0.31 0.00 0.00 62.40 61.94 2daq h SER 56 CO 0.00 1.50 -0.17 1.41 -0.87 0.00 0.00 176.83 178.71 2daq n HIS 57 N -3.59 -1.98 -3.93 4.77 -0.00 0.32 -5.06 115.22 105.75 2daq n HIS 57 Ca -0.13 0.74 -0.14 0.00 -0.00 0.00 0.00 57.72 58.20 2daq n HIS 57 Cb 1.06 -3.41 -0.14 0.00 -0.00 0.00 0.00 29.99 27.49 2daq n HIS 57 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 2daq s ASP 58 N -2.86 0.19 0.05 0.41 1.01 -1.13 -4.92 116.67 109.43 2daq s ASP 58 Ca 0.09 -0.02 -0.06 0.00 0.71 0.00 0.00 52.55 53.27 2daq s ASP 58 Cb -0.01 -0.04 -0.05 0.00 1.01 0.00 0.00 42.92 43.83 2daq s ASP 58 CO 0.52 -0.01 0.31 -0.31 0.21 0.00 0.00 175.17 175.89 2daq s TYR 59 N 0.16 3.55 0.02 4.23 2.02 -1.26 -1.32 117.35 124.76 2daq s TYR 59 Ca -0.01 0.58 -0.20 0.00 -0.37 0.00 0.00 57.07 57.06 2daq s TYR 59 Cb -0.03 -2.00 0.04 0.00 -0.40 0.00 0.00 41.96 39.57 2daq s TYR 59 CO -0.00 0.56 0.45 0.71 -1.57 0.00 0.00 175.55 175.70 2daq s TYR 60 N -1.41 -0.34 -0.13 2.71 2.02 -1.06 -4.99 117.35 114.15 2daq s TYR 60 Ca 0.32 0.40 -0.06 0.00 -0.37 0.00 0.00 57.07 57.36 2daq s TYR 60 Cb -0.13 0.25 -0.04 0.00 -0.40 0.00 0.00 41.96 41.64 2daq s TYR 60 CO 0.19 -0.57 0.10 -1.58 -1.57 0.00 0.00 175.55 172.13 2daq s TRP 61 N -2.14 3.44 -0.19 2.71 0.52 -1.26 -2.70 118.94 119.32 2daq s TRP 61 Ca -0.07 0.38 -0.10 0.00 0.02 0.00 0.00 56.10 56.33 2daq s TRP 61 Cb -0.01 -1.94 0.06 0.00 -1.15 0.00 0.00 33.47 30.43 2daq s TRP 61 CO 0.00 0.57 0.46 0.14 0.02 0.00 0.00 176.95 178.15 2daq s VAL 62 N -0.71 -0.05 0.00 4.03 -7.23 -1.22 -4.94 120.40 110.28 2daq s VAL 62 Ca 0.13 0.08 0.00 0.00 -1.81 0.00 0.00 61.98 60.37 2daq s VAL 62 Cb -0.12 -0.69 0.00 0.00 0.56 0.00 0.00 36.38 36.14 2daq s VAL 62 CO 0.03 0.03 0.00 0.00 -0.31 0.00 0.00 175.10 174.85 2daq n HIS 63 N 4.32 0.00 -3.73 2.82 1.44 -1.26 -2.44 115.22 116.37 2daq n HIS 63 Ca -0.22 0.00 -0.03 0.00 -2.01 0.00 0.00 57.72 55.46 2daq n HIS 63 Cb 0.56 0.00 -0.01 0.00 0.12 0.00 0.00 29.99 30.65 2daq n HIS 63 CO 0.00 0.00 0.00 1.14 -2.81 0.00 0.00 176.34 174.67 2daq s GLN 64 N 0.00 1.05 0.00 -1.40 -2.07 -1.26 -3.96 119.66 112.02 2daq s GLN 64 Ca 0.00 -0.57 0.00 0.00 -1.82 0.00 0.00 55.36 52.97 2daq s GLN 64 Cb 0.00 0.36 0.00 0.00 -1.09 0.00 0.00 33.01 32.28 2daq s GLN 64 CO 0.00 -0.48 0.00 0.41 -1.32 0.00 0.00 175.29 173.90 2daq n GLY 65 N -0.47 1.71 0.32 2.60 0.00 -1.26 -4.70 105.19 103.40 2daq n GLY 65 Ca -0.06 -0.23 0.15 0.00 0.00 0.00 0.00 46.02 45.88 2daq n GLY 65 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 2daq h ARG 66 N 0.00 0.00 -6.08 1.61 -0.00 -1.94 -3.39 114.38 104.58 2daq h ARG 66 Ca 0.00 0.00 -0.66 0.00 -0.50 0.00 0.00 59.98 58.82 2daq h ARG 66 Cb 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 29.97 29.85 2daq h ARG 66 CO 0.00 0.00 -0.61 0.14 0.00 0.00 0.00 179.97 179.50 2daq s VAL 67 N -4.04 4.41 0.16 2.04 -7.23 -1.26 -1.32 120.40 113.15 2daq s VAL 67 Ca -0.03 -0.50 0.08 0.00 -1.81 0.00 0.00 61.98 59.72 2daq s VAL 67 Cb 0.09 -2.98 -0.04 0.00 0.56 0.00 0.00 36.38 34.01 2daq s VAL 67 CO 0.27 0.38 -0.08 0.12 -0.31 0.00 0.00 175.10 175.48 2daq s PHE 68 N -1.12 2.69 0.02 2.82 5.36 0.15 -4.84 117.98 123.07 2daq s PHE 68 Ca 0.20 -0.19 -0.30 0.00 -0.96 0.00 0.00 56.93 55.68 2daq s PHE 68 Cb -0.12 -1.34 -0.05 0.00 -0.34 0.00 0.00 43.02 41.17 2daq s PHE 68 CO 0.11 0.48 1.18 -1.25 -1.46 0.00 0.00 175.22 174.29 2daq s PRO 69 N -2.65 4.42 -0.14 10.12 0.04 -1.26 0.90 135.00 146.43 2daq s PRO 69 Ca 0.24 1.71 -0.16 0.00 0.04 0.00 0.00 61.00 62.83 2daq s PRO 69 Cb -0.10 -3.42 -0.04 0.00 0.04 0.00 0.00 34.50 30.98 2daq s PRO 69 CO 0.15 -0.29 0.40 -0.47 0.04 0.00 0.00 177.00 176.83 2daq s TYR 70 N 1.38 3.48 0.30 0.56 6.14 -1.11 -4.80 117.35 123.30 2daq s TYR 70 Ca 0.57 0.75 0.07 0.00 0.64 0.00 0.00 57.07 59.11 2daq s TYR 70 Cb -0.27 -2.47 -0.03 0.00 0.42 0.00 0.00 41.96 39.61 2daq s TYR 70 CO 0.27 0.18 0.31 0.14 0.64 0.00 0.00 175.55 177.09 2daq s VAL 71 N 0.62 4.09 -0.04 3.14 -7.23 -1.26 -4.95 120.40 114.77 2daq s VAL 71 Ca 0.22 -1.27 -0.08 0.00 -1.81 0.00 0.00 61.98 59.04 2daq s VAL 71 Cb -0.14 -3.36 -0.03 0.00 0.56 0.00 0.00 36.38 33.40 2daq s VAL 71 CO 0.08 -0.24 -0.16 1.21 -0.31 0.00 0.00 175.10 175.68 2daq n GLU 72 N -1.37 0.24 -3.80 4.82 2.13 -1.26 -4.91 120.64 116.49 2daq n GLU 72 Ca -0.04 0.10 -0.34 0.00 0.66 0.00 0.00 57.16 57.53 2daq n GLU 72 Cb 0.59 -0.92 -0.11 0.00 0.27 0.00 0.00 31.44 31.27 2daq n GLU 72 CO 0.00 0.00 0.00 0.20 -0.41 0.00 0.00 177.13 176.92 2daq s GLY 73 N -4.53 2.48 0.04 8.31 0.00 -1.26 -4.65 107.32 107.70 2daq s GLY 73 Ca -0.14 -3.25 0.00 0.00 0.00 0.00 0.00 44.72 41.33 2daq s GLY 73 CO 0.20 1.07 0.00 1.34 0.00 0.00 0.00 173.10 175.71 2daq n ASP 74 N 3.38 -0.34 -3.95 1.64 2.03 -1.26 -5.15 116.55 112.90 2daq n ASP 74 Ca 0.07 0.19 -0.10 0.00 0.52 0.00 0.00 54.79 55.47 2daq n ASP 74 Cb 0.36 0.51 -0.07 0.00 -0.72 0.00 0.00 41.12 41.21 2daq n ASP 74 CO 0.00 0.00 0.00 -0.75 -1.92 0.00 0.00 177.20 174.53 2daq s LYS 75 N -2.00 1.22 0.21 -0.67 2.20 -1.26 -5.18 119.74 114.26 2daq s LYS 75 Ca 0.00 -1.17 0.11 0.00 -0.36 0.00 0.00 55.97 54.55 2daq s LYS 75 Cb 0.00 0.40 -0.05 0.00 -1.51 0.00 0.00 37.83 36.67 2daq s LYS 75 CO 0.00 -0.46 -0.22 -1.54 -0.36 0.00 0.00 175.35 172.77 2daq s SER 76 N -2.97 3.54 -0.23 1.43 1.04 -1.26 -4.77 113.70 110.47 2daq s SER 76 Ca 0.18 -0.88 -0.11 0.00 0.48 0.00 0.00 55.95 55.62 2daq s SER 76 Cb 0.03 -0.31 -0.10 0.00 0.10 0.00 0.00 66.02 65.74 2daq s SER 76 CO 0.01 0.10 -0.30 0.33 0.98 0.00 0.00 173.24 174.37 2daq n PHE 77 N 0.06 0.00 0.08 5.02 -0.00 -1.26 -5.02 117.46 116.35 2daq n PHE 77 Ca -0.11 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.34 2daq n PHE 77 Cb 0.57 -0.83 0.00 0.00 -0.00 0.00 0.00 39.48 39.22 2daq n PHE 77 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.76 176.76 2daq n ALA 78 N -4.01 2.14 -3.56 3.13 0.00 -1.26 -5.08 120.51 111.86 2daq n ALA 78 Ca -0.46 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 52.68 2daq n ALA 78 Cb 0.83 0.00 0.02 0.00 0.00 0.00 0.00 19.45 20.29 2daq n ALA 78 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 2daq n GLU 79 N -2.97 -1.63 -3.78 0.00 1.02 -1.26 -4.95 120.64 107.07 2daq n GLU 79 Ca 0.00 1.00 -0.03 0.00 -0.02 0.00 0.00 57.16 58.11 2daq n GLU 79 Cb 0.00 -1.98 -0.00 0.00 -0.02 0.00 0.00 31.44 29.43 2daq n GLU 79 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 2daq s GLY 80 N -2.20 -0.15 0.15 0.62 0.00 -1.26 -5.15 107.32 99.33 2daq s GLY 80 Ca 0.17 0.03 -0.24 0.00 0.00 0.00 0.00 44.72 44.68 2daq s GLY 80 CO 0.84 0.61 0.75 1.62 0.00 0.00 0.00 173.10 176.92 2daq s GLN 81 N -2.92 4.52 0.15 2.90 2.00 -1.26 -5.03 119.66 120.02 2daq s GLN 81 Ca 0.15 1.10 0.11 0.00 -2.00 0.00 0.00 55.36 54.71 2daq s GLN 81 Cb -0.01 -3.26 -0.04 0.00 0.80 0.00 0.00 33.01 30.50 2daq s GLN 81 CO 0.03 0.58 -0.25 -0.08 -0.50 0.00 0.00 175.29 175.07 2daq s THR 82 N -1.13 2.19 0.06 -0.34 -1.32 -1.26 -5.08 115.64 108.76 2daq s THR 82 Ca 0.35 -1.83 -0.38 0.00 -1.21 0.00 0.00 61.69 58.62 2daq s THR 82 Cb -0.23 -1.97 -0.18 0.00 -1.51 0.00 0.00 72.50 68.61 2daq s THR 82 CO 0.25 -0.03 1.16 -0.24 -2.21 0.00 0.00 174.62 173.56 2daq n SER 83 N 0.68 0.70 -0.47 8.08 2.88 -1.26 -4.53 113.62 119.70 2daq n SER 83 Ca -0.16 1.14 0.03 0.00 -1.33 0.00 0.00 58.87 58.55 2daq n SER 83 Cb 0.54 -1.05 -0.01 0.00 -0.75 0.00 0.00 64.21 62.94 2daq n SER 83 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2daq n ILE 84 N 1.84 0.00 0.01 2.46 3.06 -1.26 -4.01 119.36 121.46 2daq n ILE 84 Ca 0.19 0.00 -0.02 0.00 -2.50 0.00 0.00 62.75 60.42 2daq n ILE 84 Cb 0.14 -0.08 -0.01 0.00 0.54 0.00 0.00 39.64 40.23 2daq n ILE 84 CO 0.00 0.00 0.00 -1.13 -2.50 0.00 0.00 176.55 172.92 2daq h ASN 85 N -0.22 -0.19 -3.74 9.51 -0.73 -2.06 -3.49 115.58 114.66 2daq h ASN 85 Ca 0.00 0.02 0.00 0.00 1.87 0.00 0.00 56.30 58.20 2daq h ASN 85 Cb 0.22 0.07 0.00 0.00 0.27 0.00 0.00 38.32 38.88 2daq h ASN 85 CO 0.00 -0.06 -0.40 1.17 -0.37 0.00 0.00 177.43 177.78 2daq n LYS 86 N -2.84 -2.28 -0.34 6.67 3.00 -1.26 -4.40 118.16 116.71 2daq n LYS 86 Ca -0.01 1.83 0.08 0.00 -0.00 0.00 0.00 58.31 60.21 2daq n LYS 86 Cb 0.05 -1.76 0.24 0.00 0.00 0.00 0.00 35.03 33.56 2daq n LYS 86 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.40 178.55 2daq h THR 87 N 1.64 0.86 -0.96 3.15 2.02 -1.94 -2.29 112.91 115.39 2daq h THR 87 Ca 0.00 -0.31 0.12 0.00 0.77 0.00 0.00 66.41 66.99 2daq h THR 87 Cb 0.00 -0.11 -0.14 0.00 -1.74 0.00 0.00 68.15 66.16 2daq h THR 87 CO 0.00 0.16 -0.48 0.15 0.37 0.00 0.00 175.52 175.72 2daq h PHE 88 N 0.89 -1.45 -0.32 3.16 3.57 -1.96 0.10 116.94 120.93 2daq h PHE 88 Ca 0.50 0.11 0.04 0.00 3.53 0.00 0.00 57.97 62.15 2daq h PHE 88 Cb 0.56 0.77 -0.07 0.00 2.79 0.00 0.00 35.95 39.99 2daq h PHE 88 CO -0.02 -0.39 -0.54 -0.22 -2.23 0.00 0.00 178.31 174.91 2daq h LYS 89 N -0.02 -0.42 -0.99 1.11 3.64 -1.62 0.66 116.57 118.93 2daq h LYS 89 Ca 0.25 0.03 0.30 0.00 -1.27 0.00 0.00 60.65 59.96 2daq h LYS 89 Cb 0.52 0.09 -0.18 0.00 -0.41 0.00 0.00 32.23 32.25 2daq h LYS 89 CO -0.94 -0.28 0.14 -0.22 -2.27 0.00 0.00 179.45 175.88 2daq h LYS 90 N -0.43 0.01 0.60 1.90 1.63 -0.89 0.45 116.57 119.84 2daq h LYS 90 Ca 0.06 -0.00 -0.03 0.00 -0.85 0.00 0.00 60.65 59.83 2daq h LYS 90 Cb 0.60 -0.00 0.01 0.00 -0.60 0.00 0.00 32.23 32.23 2daq h LYS 90 CO -0.53 0.01 -0.29 0.00 -3.45 0.00 0.00 179.45 175.19 2daq h ALA 91 N 1.98 -0.80 -0.99 5.00 0.00 0.60 0.86 119.26 125.91 2daq h ALA 91 Ca 0.65 -0.19 0.14 0.00 0.00 0.00 0.00 54.91 55.51 2daq h ALA 91 Cb 1.44 0.31 -0.15 0.00 0.00 0.00 0.00 17.79 19.40 2daq h ALA 91 CO -0.89 -0.77 -0.44 -0.07 0.00 0.00 0.00 179.25 177.08 2daq h LEU 92 N -1.17 -1.63 0.38 0.00 3.38 0.36 1.00 115.31 117.64 2daq h LEU 92 Ca -0.08 0.31 -0.02 0.00 0.09 0.00 0.00 57.88 58.18 2daq h LEU 92 Cb 0.64 0.81 0.00 0.00 0.09 0.00 0.00 40.66 42.21 2daq h LEU 92 CO 0.13 -0.27 -0.19 -0.33 0.09 0.00 0.00 178.44 177.87 2daq h GLU 93 N -0.01 -0.50 -0.99 1.13 5.08 -0.30 -2.07 114.58 116.92 2daq h GLU 93 Ca 0.30 0.03 0.12 0.00 -1.00 0.00 0.00 59.36 58.81 2daq h GLU 93 Cb 0.55 0.11 -0.14 0.00 0.50 0.00 0.00 28.75 29.78 2daq h GLU 93 CO -0.97 -0.33 -0.51 0.93 -1.00 0.00 0.00 179.01 177.13 2daq h GLU 94 N -0.52 -0.01 -0.78 2.33 5.08 0.24 0.80 114.58 121.72 2daq h GLU 94 Ca -0.05 0.00 0.16 0.00 -1.00 0.00 0.00 59.36 58.47 2daq h GLU 94 Cb 0.40 0.00 -0.15 0.00 0.50 0.00 0.00 28.75 29.50 2daq h GLU 94 CO 0.08 -0.00 -0.19 0.00 -1.00 0.00 0.00 179.01 177.90 2daq h ALA 95 N 0.86 0.53 0.67 3.43 0.00 0.10 0.62 119.26 125.47 2daq h ALA 95 Ca 0.24 0.30 -0.03 0.00 0.00 0.00 0.00 54.91 55.43 2daq h ALA 95 Cb 0.49 0.59 -0.01 0.00 0.00 0.00 0.00 17.79 18.86 2daq h ALA 95 CO -0.96 -0.41 -0.49 0.00 0.00 0.00 0.00 179.25 177.39 2daq h ALA 96 N 1.78 -1.20 -0.34 0.00 0.00 0.12 -1.97 119.26 117.66 2daq h ALA 96 Ca 0.38 -0.22 0.03 0.00 0.00 0.00 0.00 54.91 55.10 2daq h ALA 96 Cb 0.58 0.65 -0.04 0.00 0.00 0.00 0.00 17.79 18.98 2daq h ALA 96 CO -0.80 -1.20 -0.20 1.17 0.00 0.00 0.00 179.25 178.22 2daq n LYS 97 N -5.60 -0.15 -0.29 0.00 3.00 0.16 0.03 118.16 115.31 2daq n LYS 97 Ca -0.14 1.13 -0.08 0.00 -0.00 0.00 0.00 58.31 59.23 2daq n LYS 97 Cb 0.48 -1.68 -0.07 0.00 0.00 0.00 0.00 35.03 33.76 2daq n LYS 97 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.40 177.94 2daq n ARG 98 N -3.74 -0.31 -0.29 1.64 5.12 -0.17 0.19 116.66 119.10 2daq n ARG 98 Ca 0.01 1.34 0.28 0.00 -1.93 0.00 0.00 57.85 57.54 2daq n ARG 98 Cb 0.09 -1.97 0.64 0.00 -1.16 0.00 0.00 32.46 30.05 2daq n ARG 98 CO 0.00 0.00 0.00 0.35 -1.93 0.00 0.00 177.63 176.05 2daq h PHE 99 N 0.00 0.29 0.01 -1.55 3.04 -0.24 1.02 116.94 119.50 2daq h PHE 99 Ca 0.11 0.01 -0.21 0.00 3.98 0.00 0.00 57.97 61.87 2daq h PHE 99 Cb 0.29 -0.08 -0.03 0.00 2.56 0.00 0.00 35.95 38.68 2daq h PHE 99 CO -0.99 0.03 -0.97 1.96 -2.02 0.00 0.00 178.31 176.32 2daq h GLN 100 N 0.18 0.01 0.14 1.11 1.08 0.60 -3.20 115.11 115.03 2daq h GLN 100 Ca 0.54 -0.02 -0.01 0.00 -1.45 0.00 0.00 58.65 57.71 2daq h GLN 100 Cb 1.79 0.01 0.00 0.00 -0.05 0.00 0.00 27.48 29.23 2daq h GLN 100 CO -0.13 0.97 -0.07 0.93 -0.95 0.00 0.00 178.83 179.59 2daq h GLU 101 N 0.00 -0.18 -0.23 1.46 5.08 0.86 -1.68 114.58 119.89 2daq h GLU 101 Ca -0.02 0.01 0.02 0.00 -1.00 0.00 0.00 59.36 58.38 2daq h GLU 101 Cb 1.71 0.04 -0.03 0.00 0.50 0.00 0.00 28.75 30.97 2daq h GLU 101 CO 0.13 0.26 -0.19 -0.07 -1.00 0.00 0.00 179.01 178.14 2daq h LEU 102 N -0.88 -0.67 -0.46 1.33 4.07 -0.40 0.53 115.31 118.82 2daq h LEU 102 Ca -0.02 0.10 0.09 0.00 0.08 0.00 0.00 57.88 58.13 2daq h LEU 102 Cb 0.53 0.29 -0.08 0.00 1.08 0.00 0.00 40.66 42.47 2daq h LEU 102 CO 0.03 -0.11 -0.05 0.07 -1.08 0.00 0.00 178.44 177.30 2daq h LYS 103 N -0.07 0.06 -0.19 1.13 2.10 -1.69 -2.41 116.57 115.50 2daq h LYS 103 Ca 0.04 -0.00 0.02 0.00 -2.00 0.00 0.00 60.65 58.71 2daq h LYS 103 Cb 0.17 -0.01 -0.03 0.00 -0.90 0.00 0.00 32.23 31.45 2daq h LYS 103 CO -0.25 0.04 -0.21 0.00 -2.00 0.00 0.00 179.45 177.03 2daq h ALA 104 N 1.43 -0.42 0.00 0.07 0.00 0.08 -3.48 119.26 116.94 2daq h ALA 104 Ca 0.23 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.15 2daq h ALA 104 Cb 0.35 0.91 0.00 0.00 0.00 0.00 0.00 17.79 19.05 2daq h ALA 104 CO -0.43 -0.53 0.00 0.45 0.00 0.00 0.00 179.25 178.74 2daq n SER 105 N -3.70 0.00 -3.15 0.00 2.88 0.16 -5.05 113.62 104.76 2daq n SER 105 Ca -0.01 0.00 0.05 0.00 -1.33 0.00 0.00 58.87 57.58 2daq n SER 105 Cb 0.12 0.08 -0.00 0.00 -0.75 0.00 0.00 64.21 63.65 2daq n SER 105 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 2daq s GLY 106 N -3.84 -0.93 -0.13 0.46 0.00 -1.26 -5.05 107.32 96.58 2daq s GLY 106 Ca 0.00 2.06 -0.29 0.00 0.00 0.00 0.00 44.72 46.49 2daq s GLY 106 CO 0.00 4.07 1.25 2.56 0.00 0.00 0.00 173.10 180.99 2daq s PRO 107 N 2.95 4.27 -0.08 2.90 0.04 -1.26 -5.02 135.00 138.80 2daq s PRO 107 Ca 0.26 1.68 0.05 0.00 0.04 0.00 0.00 61.00 63.03 2daq s PRO 107 Cb -0.03 -3.70 -0.00 0.00 0.04 0.00 0.00 34.50 30.81 2daq s PRO 107 CO -0.23 -0.63 -0.24 -1.12 0.04 0.00 0.00 177.00 174.82 2daq s SER 108 N 1.85 3.04 -0.83 6.66 0.01 -1.26 -5.08 113.70 118.09 2daq s SER 108 Ca 0.56 -0.53 -0.09 0.00 1.31 0.00 0.00 55.95 57.20 2daq s SER 108 Cb -0.23 -1.13 0.21 0.00 0.21 0.00 0.00 66.02 65.08 2daq s SER 108 CO 0.17 0.20 0.74 -0.94 0.41 0.00 0.00 173.24 173.82 2daq s SER 109 N 0.11 6.36 0.00 2.44 1.04 -1.26 -5.36 113.70 117.03 2daq s SER 109 Ca -0.12 -3.02 0.00 0.00 0.48 0.00 0.00 55.95 53.29 2daq s SER 109 Cb -0.16 -2.08 0.00 0.00 0.10 0.00 0.00 66.02 63.88 2daq s SER 109 CO 0.06 -0.42 0.00 0.61 0.98 0.00 0.00 173.24 174.47