#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3khb s GLU 13 N 0.00 0.37 0.00 -1.09 2.12 -1.26 -2.40 118.70 116.44 3khb s GLU 13 Ca 0.00 0.74 0.00 0.00 0.36 0.00 0.00 54.97 56.07 3khb s GLU 13 Cb 0.00 -0.11 0.00 0.00 0.26 0.00 0.00 34.13 34.28 3khb s GLU 13 CO 0.00 -0.52 0.00 -2.30 -0.54 0.00 0.00 175.26 171.90 3khb n PRO 14 N 5.38 2.94 -3.00 4.30 -0.02 -1.01 -4.94 135.00 138.65 3khb n PRO 14 Ca -0.05 0.00 -0.20 0.00 -2.02 0.00 0.00 63.50 61.23 3khb n PRO 14 Cb 0.50 0.00 0.06 0.00 -0.02 0.00 0.00 33.50 34.04 3khb n PRO 14 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 3khb s LEU 15 N 0.00 3.11 -0.16 2.45 1.02 -1.26 -3.68 118.68 120.15 3khb s LEU 15 Ca 0.00 -0.79 -0.08 0.00 0.02 0.00 0.00 54.13 53.28 3khb s LEU 15 Cb 0.00 -1.70 0.06 0.00 0.02 0.00 0.00 46.19 44.58 3khb s LEU 15 CO 0.00 -1.37 0.38 0.00 0.02 0.00 0.00 176.35 175.38 3khb s ALA 16 N -2.70 -0.97 -0.68 4.21 0.00 0.32 -2.62 121.76 119.33 3khb s ALA 16 Ca 0.62 1.41 -0.02 0.00 0.00 0.00 0.00 51.96 53.97 3khb s ALA 16 Cb -0.06 -0.98 0.00 0.00 0.00 0.00 0.00 23.12 22.08 3khb s ALA 16 CO 0.39 -0.39 0.66 0.00 0.00 0.00 0.00 175.76 176.43 3khb n ALA 17 N 4.58 -2.52 -0.86 0.00 0.00 -1.26 -3.48 120.51 116.96 3khb n ALA 17 Ca -0.19 0.13 0.00 0.00 0.00 0.00 0.00 53.44 53.38 3khb n ALA 17 Cb 0.53 -1.70 0.00 0.00 0.00 0.00 0.00 19.45 18.29 3khb n ALA 17 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3khb n GLY 18 N -1.57 0.52 3.25 0.00 0.00 -1.26 -3.63 105.19 102.50 3khb n GLY 18 Ca 0.01 -0.41 -0.13 0.00 0.00 0.00 0.00 46.02 45.50 3khb n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3khb s ALA 19 N -2.00 -0.91 0.14 4.61 0.00 -1.23 -1.53 121.76 120.84 3khb s ALA 19 Ca 0.00 1.07 0.02 0.00 0.00 0.00 0.00 51.96 53.06 3khb s ALA 19 Cb 0.00 -0.63 -0.04 0.00 0.00 0.00 0.00 23.12 22.45 3khb s ALA 19 CO 0.00 -0.18 -0.05 0.14 0.00 0.00 0.00 175.76 175.67 3khb s VAL 20 N 0.33 0.79 -0.22 0.00 -7.23 -0.68 0.12 120.40 113.50 3khb s VAL 20 Ca -0.01 -1.98 -0.07 0.00 -1.81 0.00 0.00 61.98 58.11 3khb s VAL 20 Cb -0.03 -1.89 -0.03 0.00 0.56 0.00 0.00 36.38 34.98 3khb s VAL 20 CO -0.01 -0.69 0.06 -0.63 -0.31 0.00 0.00 175.10 173.53 3khb s ILE 21 N -3.57 4.47 -0.71 -0.62 1.01 -1.08 -2.18 121.20 118.52 3khb s ILE 21 Ca 0.18 -0.13 -0.16 0.00 0.00 0.00 0.00 60.65 60.54 3khb s ILE 21 Cb 0.05 -3.06 0.16 0.00 0.01 0.00 0.00 42.46 39.63 3khb s ILE 21 CO -0.00 0.39 0.72 -0.76 0.00 0.00 0.00 174.94 175.28 3khb s LEU 22 N 1.11 6.18 -0.07 2.97 1.43 0.14 -2.42 118.68 128.02 3khb s LEU 22 Ca 0.04 -2.14 -0.30 0.00 -1.03 0.00 0.00 54.13 50.70 3khb s LEU 22 Cb -0.14 -2.25 -0.03 0.00 0.03 0.00 0.00 46.19 43.80 3khb s LEU 22 CO 0.03 -0.80 1.18 -0.13 0.23 0.00 0.00 176.35 176.86 3khb s ARG 23 N 1.29 4.34 -1.42 1.70 0.52 -1.01 -1.03 118.95 123.35 3khb s ARG 23 Ca 0.14 1.64 -0.09 0.00 -0.52 0.00 0.00 55.73 56.90 3khb s ARG 23 Cb -0.18 -3.58 0.04 0.00 0.52 0.00 0.00 34.95 31.76 3khb s ARG 23 CO -0.03 -0.46 1.03 0.54 0.02 0.00 0.00 175.30 176.40 3khb n ARG 24 N 5.34 -6.48 0.09 3.54 1.74 -1.26 -4.03 116.66 115.61 3khb n ARG 24 Ca 0.11 0.71 -0.22 0.00 -0.77 0.00 0.00 57.85 57.68 3khb n ARG 24 Cb 0.46 -5.63 -0.14 0.00 -1.02 0.00 0.00 32.46 26.12 3khb n ARG 24 CO 0.00 0.00 0.00 0.35 -1.52 0.00 0.00 177.63 176.46 3khb h PHE 25 N -2.28 0.80 -0.44 -1.55 3.57 -0.98 -3.28 116.94 112.78 3khb h PHE 25 Ca -0.58 -0.56 0.00 0.00 3.53 0.00 0.00 57.97 60.36 3khb h PHE 25 Cb 1.37 -0.04 0.00 0.00 2.79 0.00 0.00 35.95 40.06 3khb h PHE 25 CO 0.52 1.42 0.00 0.00 -2.23 0.00 0.00 178.31 178.02 3khb n ALA 26 N -2.68 3.02 0.30 2.41 0.00 0.31 -4.54 120.51 119.33 3khb n ALA 26 Ca -0.15 -1.12 -0.18 0.00 0.00 0.00 0.00 53.44 52.00 3khb n ALA 26 Cb 0.94 -1.03 -0.09 0.00 0.00 0.00 0.00 19.45 19.27 3khb n ALA 26 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.50 177.85 3khb h PHE 27 N 2.79 -1.27 -0.96 0.00 3.57 -1.64 -2.21 116.94 117.23 3khb h PHE 27 Ca 0.00 0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.50 3khb h PHE 27 Cb 1.16 0.49 -0.05 0.00 2.79 0.00 0.00 35.95 40.34 3khb h PHE 27 CO 0.57 -0.64 0.60 -0.91 -2.23 0.00 0.00 178.31 175.70 3khb h ASN 28 N -0.97 1.13 -0.01 0.41 4.21 -1.85 -2.59 115.58 115.91 3khb h ASN 28 Ca -0.06 -0.06 0.00 0.00 1.21 0.00 0.00 56.30 57.39 3khb h ASN 28 Cb 0.84 -0.29 0.00 0.00 -1.12 0.00 0.00 38.32 37.75 3khb h ASN 28 CO -0.04 0.86 0.00 0.00 -1.29 0.00 0.00 177.43 176.96 3khb n ALA 29 N -2.39 2.64 -0.34 -0.83 0.00 -1.16 -4.35 120.51 114.08 3khb n ALA 29 Ca 0.11 -0.30 0.01 0.00 0.00 0.00 0.00 53.44 53.26 3khb n ALA 29 Cb 0.04 -1.37 0.15 0.00 0.00 0.00 0.00 19.45 18.28 3khb n ALA 29 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3khb h ALA 30 N 4.11 1.27 -0.88 0.00 0.00 -0.98 0.16 119.26 122.94 3khb h ALA 30 Ca 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.87 3khb h ALA 30 Cb 0.20 -0.28 -0.04 0.00 0.00 0.00 0.00 17.79 17.66 3khb h ALA 30 CO 0.00 0.39 0.48 1.05 0.00 0.00 0.00 179.25 181.16 3khb h GLU 31 N 1.10 1.23 -0.01 0.00 4.11 -1.81 0.10 114.58 119.30 3khb h GLU 31 Ca 0.40 -0.15 -0.22 0.00 0.07 0.00 0.00 59.36 59.46 3khb h GLU 31 Cb 0.13 -0.24 0.00 0.00 0.50 0.00 0.00 28.75 29.14 3khb h GLU 31 CO -0.16 0.90 -0.92 0.37 0.07 0.00 0.00 179.01 179.27 3khb h GLN 32 N 1.23 0.41 0.26 1.06 5.75 -1.59 -2.29 115.11 119.94 3khb h GLN 32 Ca 0.31 -0.43 -0.01 0.00 -0.15 0.00 0.00 58.65 58.37 3khb h GLN 32 Cb 0.04 0.12 0.00 0.00 1.07 0.00 0.00 27.48 28.71 3khb h GLN 32 CO -0.05 1.09 -0.12 -0.07 -2.65 0.00 0.00 178.83 177.03 3khb h LEU 33 N 0.23 -0.29 -0.73 -2.39 4.07 -0.51 -0.34 115.31 115.34 3khb h LEU 33 Ca -0.07 -0.08 0.15 0.00 0.08 0.00 0.00 57.88 57.95 3khb h LEU 33 Cb 1.55 0.08 -0.10 0.00 1.08 0.00 0.00 40.66 43.27 3khb h LEU 33 CO 0.16 -0.10 0.25 0.40 -1.08 0.00 0.00 178.44 178.07 3khb h ILE 34 N -0.47 0.61 -0.34 1.22 1.08 -0.85 0.82 117.51 119.58 3khb h ILE 34 Ca -0.04 -0.13 -0.01 0.00 -0.39 0.00 0.00 64.86 64.29 3khb h ILE 34 Cb 0.36 0.21 -0.02 0.00 -3.07 0.00 0.00 36.82 34.30 3khb h ILE 34 CO 0.06 0.07 0.16 -0.09 -0.69 0.00 0.00 178.15 177.65 3khb h ARG 35 N 0.37 0.49 0.00 2.37 2.43 -1.27 -1.13 114.38 117.66 3khb h ARG 35 Ca 0.41 -0.08 -0.03 0.00 -0.81 0.00 0.00 59.98 59.47 3khb h ARG 35 Cb 0.64 -0.09 -0.00 0.00 -0.42 0.00 0.00 29.97 30.10 3khb h ARG 35 CO -0.43 0.46 -0.13 -0.44 -1.51 0.00 0.00 179.97 177.92 3khb h ASP 36 N 0.41 0.00 0.00 -3.80 3.32 -0.14 -1.09 116.42 115.13 3khb h ASP 36 Ca 0.12 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 57.17 3khb h ASP 36 Cb 0.13 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.68 3khb h ASP 36 CO -0.01 0.13 -0.00 0.40 -1.72 0.00 0.00 179.24 178.03 3khb h ILE 37 N 0.00 1.19 -0.85 0.35 2.04 0.87 -2.62 117.51 118.49 3khb h ILE 37 Ca -0.00 -0.56 0.05 0.00 1.00 0.00 0.00 64.86 65.35 3khb h ILE 37 Cb 0.88 1.57 -0.06 0.00 -0.74 0.00 0.00 36.82 38.47 3khb h ILE 37 CO 0.02 0.14 0.53 0.78 0.00 0.00 0.00 178.15 179.62 3khb h ASN 38 N -0.24 0.84 -0.46 1.72 2.35 -0.89 -0.36 115.58 118.54 3khb h ASN 38 Ca -0.00 0.01 -0.01 0.00 -0.55 0.00 0.00 56.30 55.75 3khb h ASN 38 Cb 0.24 -0.17 -0.02 0.00 0.05 0.00 0.00 38.32 38.42 3khb h ASN 38 CO 0.00 0.55 0.25 -0.78 -1.65 0.00 0.00 177.43 175.80 3khb h ASP 39 N 0.98 0.57 -0.33 5.81 -0.00 -1.22 -1.32 116.42 120.91 3khb h ASP 39 Ca 0.36 -0.09 -0.01 0.00 -0.00 0.00 0.00 57.03 57.30 3khb h ASP 39 Cb 0.13 -0.14 -0.02 0.00 -0.00 0.00 0.00 39.33 39.30 3khb h ASP 39 CO -0.16 0.49 0.18 0.58 -0.00 0.00 0.00 179.24 180.33 3khb h VAL 40 N 0.60 1.14 -0.40 2.25 2.07 -1.06 -3.02 116.25 117.83 3khb h VAL 40 Ca 0.16 -0.37 0.01 0.00 0.82 0.00 0.00 66.70 67.32 3khb h VAL 40 Cb 0.05 0.79 -0.02 0.00 -1.52 0.00 0.00 31.29 30.58 3khb h VAL 40 CO -0.03 0.14 0.27 0.00 0.02 0.00 0.00 177.57 177.97 3khb h ALA 41 N 1.04 1.76 0.00 1.67 0.00 -0.74 0.44 119.26 123.42 3khb h ALA 41 Ca 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.00 3khb h ALA 41 Cb 0.07 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 17.71 3khb h ALA 41 CO -0.02 0.21 0.00 0.66 0.00 0.00 0.00 179.25 180.11 3khb h SER 42 N 0.51 0.00 0.00 0.00 4.64 -1.11 -3.08 113.55 114.50 3khb h SER 42 Ca 0.15 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.47 3khb h SER 42 Cb -0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 3khb h SER 42 CO -0.03 0.00 -0.34 0.00 -0.87 0.00 0.00 176.83 175.58 3khb n GLN 43 N -2.56 0.18 -3.42 4.77 6.02 -0.15 -4.88 117.38 117.34 3khb n GLN 43 Ca -0.00 0.07 -0.44 0.00 -0.01 0.00 0.00 57.00 56.62 3khb n GLN 43 Cb 0.15 -0.77 -0.08 0.00 1.02 0.00 0.00 30.24 30.56 3khb n GLN 43 CO 0.00 0.00 0.00 -1.12 -1.01 0.00 0.00 177.06 174.93 3khb s SER 44 N -4.87 6.07 0.69 1.08 0.01 -0.04 -5.01 113.70 111.63 3khb s SER 44 Ca -0.10 -1.36 -0.11 0.00 1.31 0.00 0.00 55.95 55.69 3khb s SER 44 Cb 0.01 -2.15 0.00 0.00 0.21 0.00 0.00 66.02 64.10 3khb s SER 44 CO 0.15 -0.63 1.06 -2.16 0.41 0.00 0.00 173.24 172.06 3khb s PRO 45 N 1.61 2.98 0.66 12.44 0.04 -1.16 -3.91 135.00 147.66 3khb s PRO 45 Ca 0.04 0.86 -0.15 0.00 0.04 0.00 0.00 61.00 61.78 3khb s PRO 45 Cb -0.24 -2.00 0.00 0.00 0.04 0.00 0.00 34.50 32.30 3khb s PRO 45 CO 0.06 -1.04 1.14 -0.06 0.04 0.00 0.00 177.00 177.13 3khb s PHE 46 N -3.10 2.48 0.07 0.56 0.40 -1.26 -4.61 117.98 112.52 3khb s PHE 46 Ca 0.58 1.56 -0.26 0.00 -0.60 0.00 0.00 56.93 58.21 3khb s PHE 46 Cb -0.13 -3.26 0.07 0.00 0.51 0.00 0.00 43.02 40.21 3khb s PHE 46 CO 0.55 -1.91 0.65 -0.98 0.70 0.00 0.00 175.22 174.23 3khb s ARG 47 N -3.96 1.16 0.57 0.44 3.03 -1.07 -4.87 118.95 114.26 3khb s ARG 47 Ca 0.69 -0.18 -0.16 0.00 2.03 0.00 0.00 55.73 58.11 3khb s ARG 47 Cb -0.23 0.54 -0.05 0.00 -1.03 0.00 0.00 34.95 34.18 3khb s ARG 47 CO 0.41 -0.46 1.03 -0.65 -1.13 0.00 0.00 175.30 174.51 3khb s GLN 48 N -2.73 3.50 -0.03 3.89 -0.21 -1.26 -2.41 119.66 120.40 3khb s GLN 48 Ca -0.03 1.10 0.02 0.00 0.02 0.00 0.00 55.36 56.47 3khb s GLN 48 Cb -0.01 -2.06 0.01 0.00 1.00 0.00 0.00 33.01 31.95 3khb s GLN 48 CO -0.04 -0.65 -0.06 -1.64 -2.12 0.00 0.00 175.29 170.77 3khb s MET 49 N -4.15 0.78 -0.21 2.91 -1.94 -1.26 -5.00 119.30 110.42 3khb s MET 49 Ca 0.62 -0.18 -0.19 0.00 -1.71 0.00 0.00 55.69 54.22 3khb s MET 49 Cb -0.14 -0.76 -0.03 0.00 2.01 0.00 0.00 34.83 35.91 3khb s MET 49 CO 0.37 0.02 0.57 0.08 -0.01 0.00 0.00 175.02 176.05 3khb s VAL 50 N 0.47 5.05 0.53 -6.03 1.01 -1.26 -1.55 120.40 118.62 3khb s VAL 50 Ca -0.06 1.06 -0.20 0.00 0.00 0.00 0.00 61.98 62.77 3khb s VAL 50 Cb -0.10 -3.89 -0.06 0.00 0.00 0.00 0.00 36.38 32.32 3khb s VAL 50 CO 0.00 0.12 1.12 0.28 0.00 0.00 0.00 175.10 176.63 3khb s THR 51 N 1.92 3.23 0.51 3.92 -1.32 0.11 -3.11 115.64 120.90 3khb s THR 51 Ca 0.26 0.79 0.25 0.00 -1.21 0.00 0.00 61.69 61.78 3khb s THR 51 Cb -0.16 -3.33 0.42 0.00 -1.51 0.00 0.00 72.50 67.92 3khb s THR 51 CO 0.10 -0.15 1.94 -0.65 -2.21 0.00 0.00 174.62 173.65 3khb h PRO 52 N 1.35 0.09 0.00 7.08 0.11 -1.56 0.21 132.00 139.28 3khb h PRO 52 Ca -0.50 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.61 3khb h PRO 52 Cb 1.26 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.34 3khb h PRO 52 CO 0.58 0.06 0.00 0.41 -0.21 0.00 0.00 178.00 178.84 3khb n GLY 53 N -1.64 -0.29 1.59 -0.55 0.00 -1.26 -4.83 105.19 98.21 3khb n GLY 53 Ca 0.14 -0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.12 3khb n GLY 53 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3khb n GLY 54 N -0.36 3.09 3.77 -0.02 0.00 0.72 -5.03 105.19 107.36 3khb n GLY 54 Ca 0.05 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.69 3khb n GLY 54 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 3khb s TYR 55 N -2.04 2.76 -0.12 1.61 -0.85 -1.25 -4.75 117.35 112.73 3khb s TYR 55 Ca 0.00 1.49 -0.03 0.00 -0.52 0.00 0.00 57.07 58.01 3khb s TYR 55 Cb 0.00 -3.51 -0.03 0.00 0.38 0.00 0.00 41.96 38.80 3khb s TYR 55 CO 0.00 -1.85 0.00 -0.08 -1.52 0.00 0.00 175.55 172.10 3khb s THR 56 N -1.44 4.29 0.02 -3.49 -1.32 -1.26 0.06 115.64 112.49 3khb s THR 56 Ca 0.64 -0.24 -0.26 0.00 -1.21 0.00 0.00 61.69 60.61 3khb s THR 56 Cb -0.32 -2.84 -0.05 0.00 -1.51 0.00 0.00 72.50 67.78 3khb s THR 56 CO 0.40 0.56 0.82 -0.04 -2.21 0.00 0.00 174.62 174.14 3khb s MET 57 N -0.40 4.52 0.00 7.08 -1.94 -0.60 -4.93 119.30 123.03 3khb s MET 57 Ca 0.08 1.14 0.07 0.00 -1.71 0.00 0.00 55.69 55.27 3khb s MET 57 Cb -0.12 -3.40 0.41 0.00 2.01 0.00 0.00 34.83 33.72 3khb s MET 57 CO 0.02 0.16 1.20 -1.13 -0.01 0.00 0.00 175.02 175.26 3khb n SER 58 N 3.22 0.00 -4.30 3.03 3.41 -1.26 -4.43 113.62 113.30 3khb n SER 58 Ca 0.00 -1.64 -0.37 0.00 -0.26 0.00 0.00 58.87 56.60 3khb n SER 58 Cb 0.50 0.00 -0.13 0.00 -0.26 0.00 0.00 64.21 64.33 3khb n SER 58 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 3khb s VAL 59 N -2.00 3.80 0.45 -3.33 1.01 -1.26 -4.60 120.40 114.47 3khb s VAL 59 Ca 0.10 -0.95 -0.22 0.00 0.00 0.00 0.00 61.98 60.90 3khb s VAL 59 Cb 0.05 -3.06 -0.08 0.00 0.00 0.00 0.00 36.38 33.28 3khb s VAL 59 CO 0.08 -0.06 1.09 0.00 0.00 0.00 0.00 175.10 176.21 3khb s ALA 60 N 1.44 2.96 0.06 5.51 0.00 -1.14 -4.62 121.76 125.96 3khb s ALA 60 Ca 0.00 0.76 -0.22 0.00 0.00 0.00 0.00 51.96 52.49 3khb s ALA 60 Cb -0.18 -3.31 0.05 0.00 0.00 0.00 0.00 23.12 19.68 3khb s ALA 60 CO 0.02 -0.42 0.53 0.00 0.00 0.00 0.00 175.76 175.89 3khb s MET 61 N -2.82 1.07 0.29 0.00 0.00 -1.01 -1.58 119.30 115.24 3khb s MET 61 Ca 0.63 -0.27 -0.05 0.00 0.00 0.00 0.00 55.69 56.01 3khb s MET 61 Cb -0.23 0.49 -0.01 0.00 0.00 0.00 0.00 34.83 35.08 3khb s MET 61 CO 0.28 -0.40 0.41 -0.08 0.00 0.00 0.00 175.02 175.23 3khb s THR 62 N -2.63 0.00 0.16 3.16 -1.32 -0.90 -2.58 115.64 111.53 3khb s THR 62 Ca -0.04 -1.63 0.07 0.00 -1.21 0.00 0.00 61.69 58.88 3khb s THR 62 Cb -0.00 -2.49 -0.04 0.00 -1.51 0.00 0.00 72.50 68.46 3khb s THR 62 CO -0.03 0.00 -0.16 0.20 -2.21 0.00 0.00 174.62 172.42 3khb s ASN 63 N -3.17 2.43 0.04 8.08 0.01 -1.26 -0.32 114.94 120.75 3khb s ASN 63 Ca 0.30 -0.87 -0.01 0.00 -0.71 0.00 0.00 52.86 51.57 3khb s ASN 63 Cb 0.01 -0.12 -0.03 0.00 0.41 0.00 0.00 41.25 41.52 3khb s ASN 63 CO 0.16 -0.10 -0.02 0.00 -1.51 0.00 0.00 177.10 175.63 3khb n GLY 65 N 0.69 -1.03 0.33 0.00 0.00 0.24 -0.82 105.19 104.59 3khb n GLY 65 Ca -0.18 -2.18 -0.06 0.00 0.00 0.00 0.00 46.02 43.60 3khb n GLY 65 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 173.32 173.77 3khb h HIS 66 N 0.00 1.16 -3.92 1.61 3.86 0.11 -3.43 115.15 114.53 3khb h HIS 66 Ca 0.00 -0.08 -0.60 0.00 -1.16 0.00 0.00 60.37 58.53 3khb h HIS 66 Cb 0.00 -0.35 -0.22 0.00 1.06 0.00 0.00 27.41 27.90 3khb h HIS 66 CO 0.00 0.87 -0.84 -0.51 0.86 0.00 0.00 177.93 178.31 3khb s LEU 67 N -9.75 2.31 -0.02 2.43 1.43 0.20 -4.19 118.68 111.08 3khb s LEU 67 Ca -0.12 -0.71 0.02 0.00 -1.03 0.00 0.00 54.13 52.29 3khb s LEU 67 Cb 0.15 -0.99 0.00 0.00 0.03 0.00 0.00 46.19 45.39 3khb s LEU 67 CO 0.83 0.10 -0.08 -0.83 0.23 0.00 0.00 176.35 176.60 3khb s GLY 68 N -1.95 0.45 -0.23 -3.19 0.00 0.16 -4.06 107.32 98.50 3khb s GLY 68 Ca 0.09 -0.27 -0.12 0.00 0.00 0.00 0.00 44.72 44.41 3khb s GLY 68 CO 0.05 -0.06 0.22 0.86 0.00 0.00 0.00 173.10 174.17 3khb s TRP 69 N 0.18 3.33 0.01 1.90 -0.00 -1.26 -0.56 118.94 122.55 3khb s TRP 69 Ca -0.02 0.33 0.02 0.00 -0.00 0.00 0.00 56.10 56.43 3khb s TRP 69 Cb -0.07 -2.34 -0.01 0.00 -0.00 0.00 0.00 33.47 31.04 3khb s TRP 69 CO 0.00 0.04 -0.08 0.95 -0.00 0.00 0.00 176.95 177.86 3khb s THR 70 N 1.14 0.60 0.09 5.86 -4.23 -0.40 -4.92 115.64 113.77 3khb s THR 70 Ca 0.11 -0.59 0.04 0.00 -1.18 0.00 0.00 61.69 60.07 3khb s THR 70 Cb -0.14 -0.56 -0.04 0.00 1.34 0.00 0.00 72.50 73.11 3khb s THR 70 CO 0.05 -0.02 0.04 0.28 -0.54 0.00 0.00 174.62 174.44 3khb s THR 71 N -0.57 4.25 0.00 3.99 -1.32 -1.26 -0.78 115.64 119.94 3khb s THR 71 Ca -0.01 -0.90 0.00 0.00 -1.21 0.00 0.00 61.69 59.57 3khb s THR 71 Cb -0.05 -3.04 0.00 0.00 -1.51 0.00 0.00 72.50 67.90 3khb s THR 71 CO 0.00 0.12 0.00 1.41 -2.21 0.00 0.00 174.62 173.94 3khb n HIS 72 N 0.50 0.00 0.13 9.09 8.25 -0.86 -4.24 115.22 128.09 3khb n HIS 72 Ca -0.10 0.00 -0.24 0.00 -0.26 0.00 0.00 57.72 57.12 3khb n HIS 72 Cb 0.52 0.00 -0.16 0.00 1.12 0.00 0.00 29.99 31.47 3khb n HIS 72 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3khb h ARG 73 N 0.00 0.51 -0.03 -0.41 2.47 -1.85 -1.96 114.38 113.10 3khb h ARG 73 Ca 0.00 -0.87 -0.16 0.00 -1.26 0.00 0.00 59.98 57.69 3khb h ARG 73 Cb 0.00 0.32 -0.01 0.00 -1.65 0.00 0.00 29.97 28.63 3khb h ARG 73 CO 0.00 1.42 -0.70 1.96 0.56 0.00 0.00 179.97 183.21 3khb h GLN 74 N 0.09 0.17 0.00 0.04 1.08 -1.93 -3.40 115.11 111.16 3khb h GLN 74 Ca -0.26 -0.14 0.00 0.00 -1.45 0.00 0.00 58.65 56.80 3khb h GLN 74 Cb 2.11 0.03 0.00 0.00 -0.05 0.00 0.00 27.48 29.57 3khb h GLN 74 CO 0.26 0.80 0.00 0.41 -0.95 0.00 0.00 178.83 179.35 3khb n GLY 75 N 0.48 0.49 3.65 3.46 0.00 -1.23 -4.99 105.19 107.04 3khb n GLY 75 Ca -0.02 -1.74 -0.29 0.00 0.00 0.00 0.00 46.02 43.97 3khb n GLY 75 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 3khb s TYR 76 N -2.40 1.93 -0.28 1.61 -0.85 -1.26 -2.03 117.35 114.07 3khb s TYR 76 Ca 0.00 0.95 -0.23 0.00 -0.52 0.00 0.00 57.07 57.28 3khb s TYR 76 Cb 0.00 -3.27 0.11 0.00 0.38 0.00 0.00 41.96 39.18 3khb s TYR 76 CO 0.00 -3.10 0.89 -1.17 -1.52 0.00 0.00 175.55 170.66 3khb s LEU 77 N -6.59 -0.60 -0.18 -3.49 2.96 0.04 -4.91 118.68 105.91 3khb s LEU 77 Ca 0.66 1.10 -0.08 0.00 -0.22 0.00 0.00 54.13 55.59 3khb s LEU 77 Cb -0.19 2.09 -0.04 0.00 0.50 0.00 0.00 46.19 48.55 3khb s LEU 77 CO 0.58 -0.19 0.09 -0.31 -1.32 0.00 0.00 176.35 175.21 3khb s TYR 78 N 0.60 3.33 0.04 5.38 1.51 -1.26 -1.28 117.35 125.68 3khb s TYR 78 Ca -0.01 0.21 0.01 0.00 -1.01 0.00 0.00 57.07 56.27 3khb s TYR 78 Cb -0.05 -2.09 -0.03 0.00 -0.11 0.00 0.00 41.96 39.69 3khb s TYR 78 CO -0.07 0.26 -0.05 -1.12 -1.11 0.00 0.00 175.55 173.46 3khb s SER 79 N 0.21 0.58 0.08 2.29 0.01 0.28 -4.86 113.70 112.29 3khb s SER 79 Ca 0.06 -0.62 0.13 0.00 1.31 0.00 0.00 55.95 56.83 3khb s SER 79 Cb -0.12 0.09 -0.15 0.00 0.21 0.00 0.00 66.02 66.05 3khb s SER 79 CO -0.00 -0.31 0.99 -0.65 0.41 0.00 0.00 173.24 173.67 3khb h PRO 80 N 4.26 0.00 -5.93 12.44 0.11 -1.88 0.46 132.00 141.46 3khb h PRO 80 Ca -0.34 0.00 -0.59 0.00 0.11 0.00 0.00 66.00 65.18 3khb h PRO 80 Cb 1.19 0.00 -0.06 0.00 0.11 0.00 0.00 31.00 32.24 3khb h PRO 80 CO 0.46 0.56 -0.14 0.42 -0.21 0.00 0.00 178.00 179.09 3khb s ILE 81 N -2.78 5.04 -0.33 4.15 -1.09 -1.26 -1.75 121.20 123.18 3khb s ILE 81 Ca -0.01 0.98 -0.28 0.00 -2.23 0.00 0.00 60.65 59.10 3khb s ILE 81 Cb 0.09 -3.80 0.02 0.00 -1.58 0.00 0.00 42.46 37.18 3khb s ILE 81 CO 0.81 0.46 1.04 -0.62 -1.23 0.00 0.00 174.94 175.39 3khb s ASP 82 N -0.29 6.86 0.60 3.58 -1.08 0.92 -4.85 116.67 122.41 3khb s ASP 82 Ca 0.26 0.93 0.40 0.00 -0.52 0.00 0.00 52.55 53.61 3khb s ASP 82 Cb -0.17 -2.52 2.06 0.00 -1.46 0.00 0.00 42.92 40.84 3khb s ASP 82 CO 0.13 -0.88 2.21 1.55 0.52 0.00 0.00 175.17 178.70 3khb h PRO 83 N 8.21 0.00 0.00 4.34 0.13 -1.97 1.05 132.00 143.76 3khb h PRO 83 Ca -0.21 0.00 -0.27 0.00 -0.87 0.00 0.00 66.00 64.65 3khb h PRO 83 Cb 1.07 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.15 3khb h PRO 83 CO 1.02 0.00 -1.48 0.37 -0.23 0.00 0.00 178.00 177.68 3khb h GLN 84 N 0.00 0.00 0.00 0.86 5.75 -1.95 -3.38 115.11 116.40 3khb h GLN 84 Ca 0.00 -0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.50 3khb h GLN 84 Cb 0.11 0.00 0.00 0.00 1.07 0.00 0.00 27.48 28.66 3khb h GLN 84 CO 0.00 0.66 -1.24 0.25 -2.65 0.00 0.00 178.83 175.85 3khb n THR 85 N -3.14 0.00 -3.25 2.39 -2.24 -0.93 -5.01 114.28 102.10 3khb n THR 85 Ca -0.11 -0.24 -0.23 0.00 -2.27 0.00 0.00 64.05 61.19 3khb n THR 85 Cb 1.02 0.43 0.02 0.00 -2.10 0.00 0.00 70.33 69.70 3khb n THR 85 CO 0.00 0.00 0.00 0.59 -0.57 0.00 0.00 175.07 175.09 3khb n ASN 86 N -1.72 -5.09 -4.11 3.42 4.13 0.36 -5.00 115.26 107.24 3khb n ASN 86 Ca -0.01 -0.37 -0.08 0.00 1.68 0.00 0.00 54.58 55.79 3khb n ASN 86 Cb 0.24 -4.13 -0.10 0.00 -1.54 0.00 0.00 39.78 34.25 3khb n ASN 86 CO 0.00 0.00 0.00 -0.54 0.28 0.00 0.00 177.26 177.00 3khb s LYS 87 N -5.92 0.73 0.57 3.52 1.02 -1.23 -4.89 119.74 113.54 3khb s LYS 87 Ca 0.38 -1.30 -0.20 0.00 0.02 0.00 0.00 55.97 54.87 3khb s LYS 87 Cb -0.19 0.20 -0.06 0.00 -0.52 0.00 0.00 37.83 37.27 3khb s LYS 87 CO 0.47 -0.16 1.06 -2.30 -0.92 0.00 0.00 175.35 173.51 3khb n PRO 88 N 0.03 1.13 -1.97 -1.68 -0.02 -1.26 -0.06 135.00 131.18 3khb n PRO 88 Ca -0.11 0.43 -0.41 0.00 -2.02 0.00 0.00 63.50 61.39 3khb n PRO 88 Cb 0.62 -2.24 -0.01 0.00 -0.02 0.00 0.00 33.50 31.84 3khb n PRO 88 CO 0.00 0.00 0.00 -1.58 1.98 0.00 0.00 175.50 175.90 3khb s TRP 89 N -1.43 2.85 0.24 6.00 0.52 -0.71 -4.69 118.94 121.72 3khb s TRP 89 Ca 0.73 1.26 -0.28 0.00 0.02 0.00 0.00 56.10 57.83 3khb s TRP 89 Cb -0.44 -3.84 -0.15 0.00 -1.15 0.00 0.00 33.47 27.89 3khb s TRP 89 CO 0.49 -2.44 0.78 -2.30 0.02 0.00 0.00 176.95 173.51 3khb n PRO 90 N 0.83 0.71 -1.71 4.98 -0.01 -1.26 -4.57 135.00 133.97 3khb n PRO 90 Ca 0.01 0.25 -0.40 0.00 -0.01 0.00 0.00 63.50 63.34 3khb n PRO 90 Cb 0.40 -1.45 0.02 0.00 -0.01 0.00 0.00 33.50 32.46 3khb n PRO 90 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 175.50 175.49 3khb n ALA 91 N 0.16 1.37 -1.87 3.55 0.00 -1.26 -0.59 120.51 121.87 3khb n ALA 91 Ca 0.14 0.24 -0.42 0.00 0.00 0.00 0.00 53.44 53.40 3khb n ALA 91 Cb 0.28 -2.28 -0.03 0.00 0.00 0.00 0.00 19.45 17.42 3khb n ALA 91 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 177.50 178.91 3khb s MET 92 N -2.31 4.17 0.42 0.00 1.75 -1.26 -4.54 119.30 117.53 3khb s MET 92 Ca 0.62 2.37 -0.26 0.00 -1.25 0.00 0.00 55.69 57.17 3khb s MET 92 Cb -0.49 -4.03 -0.09 0.00 2.84 0.00 0.00 34.83 33.06 3khb s MET 92 CO 0.57 -0.88 1.44 -2.14 -0.65 0.00 0.00 175.02 173.36 3khb s PRO 93 N 4.12 3.85 0.31 4.11 0.02 -1.26 -4.76 135.00 141.38 3khb s PRO 93 Ca 0.79 2.46 0.05 0.00 0.02 0.00 0.00 61.00 64.32 3khb s PRO 93 Cb -0.37 -2.77 0.82 0.00 0.02 0.00 0.00 34.50 32.19 3khb s PRO 93 CO 0.34 -0.70 1.50 0.94 -0.33 0.00 0.00 177.00 178.75 3khb n GLN 94 N 0.06 -0.07 0.14 5.54 7.27 -1.26 -0.02 117.38 129.03 3khb n GLN 94 Ca 0.04 1.41 -0.01 0.00 0.07 0.00 0.00 57.00 58.51 3khb n GLN 94 Cb 0.41 -2.29 0.19 0.00 2.41 0.00 0.00 30.24 30.96 3khb n GLN 94 CO 0.00 0.00 0.00 0.66 0.07 0.00 0.00 177.06 177.79 3khb h SER 95 N 0.00 0.01 -0.17 1.69 4.64 -1.96 -1.49 113.55 116.27 3khb h SER 95 Ca 0.61 -0.01 -0.02 0.00 -0.47 0.00 0.00 61.79 61.91 3khb h SER 95 Cb 1.34 -0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.42 3khb h SER 95 CO -0.87 0.60 0.03 -0.26 -0.87 0.00 0.00 176.83 175.45 3khb h PHE 96 N 0.01 0.30 0.64 4.77 -1.00 -0.79 -2.31 116.94 118.55 3khb h PHE 96 Ca -0.01 -0.04 -0.03 0.00 2.81 0.00 0.00 57.97 60.70 3khb h PHE 96 Cb 1.04 -0.08 0.01 0.00 3.61 0.00 0.00 35.95 40.53 3khb h PHE 96 CO 0.00 0.45 -0.31 1.25 -1.61 0.00 0.00 178.31 178.09 3khb h HIS 97 N 0.06 -0.79 0.15 -0.55 2.76 -1.20 -2.18 115.15 113.40 3khb h HIS 97 Ca 0.05 -0.02 0.02 0.00 -2.20 0.00 0.00 60.37 58.22 3khb h HIS 97 Cb 0.31 0.26 -0.04 0.00 1.55 0.00 0.00 27.41 29.49 3khb h HIS 97 CO 0.02 -0.47 -0.44 -0.91 -1.30 0.00 0.00 177.93 174.83 3khb h ASN 98 N -0.92 -1.30 -0.76 3.26 4.21 -1.36 -2.24 115.58 116.47 3khb h ASN 98 Ca -0.09 0.14 0.16 0.00 1.21 0.00 0.00 56.30 57.73 3khb h ASN 98 Cb 0.68 0.48 -0.11 0.00 -1.12 0.00 0.00 38.32 38.25 3khb h ASN 98 CO 0.14 -0.51 0.23 0.25 -1.29 0.00 0.00 177.43 176.25 3khb h LEU 99 N -0.70 0.11 0.10 1.61 7.12 -1.47 -2.52 115.31 119.56 3khb h LEU 99 Ca 0.01 0.14 -0.00 0.00 0.13 0.00 0.00 57.88 58.16 3khb h LEU 99 Cb 0.71 0.17 0.00 0.00 -0.53 0.00 0.00 40.66 41.01 3khb h LEU 99 CO -0.23 -0.00 -0.05 0.00 -0.13 0.00 0.00 178.44 178.03 3khb h GLN 101 N -0.23 0.00 -0.55 0.00 4.20 -1.45 -0.21 115.11 116.87 3khb h GLN 101 Ca -0.01 0.00 -0.04 0.00 0.06 0.00 0.00 58.65 58.66 3khb h GLN 101 Cb 0.19 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 27.95 3khb h GLN 101 CO 0.02 0.62 0.17 -0.09 -0.67 0.00 0.00 178.83 178.89 3khb h ARG 102 N 0.00 0.82 -0.16 1.46 2.43 -1.29 0.37 114.38 118.00 3khb h ARG 102 Ca -0.01 -0.15 -0.10 0.00 -0.81 0.00 0.00 59.98 58.92 3khb h ARG 102 Cb 1.21 -0.13 0.00 0.00 -0.42 0.00 0.00 29.97 30.63 3khb h ARG 102 CO 0.08 0.71 -0.30 0.00 -1.51 0.00 0.00 179.97 178.95 3khb h ALA 103 N 1.39 0.26 -0.77 2.80 0.00 -1.00 -3.08 119.26 118.86 3khb h ALA 103 Ca 0.18 -0.41 -0.04 0.00 0.00 0.00 0.00 54.91 54.65 3khb h ALA 103 Cb 0.23 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.94 3khb h ALA 103 CO -0.01 0.28 0.34 0.00 0.00 0.00 0.00 179.25 179.86 3khb h ALA 104 N 0.58 1.00 0.63 0.00 0.00 -0.47 -0.64 119.26 120.35 3khb h ALA 104 Ca 0.01 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 54.71 3khb h ALA 104 Cb 0.89 -0.30 0.01 0.00 0.00 0.00 0.00 17.79 18.38 3khb h ALA 104 CO 0.07 0.59 -0.30 1.15 0.00 0.00 0.00 179.25 180.76 3khb h THR 105 N 1.10 0.36 -0.40 0.00 2.02 -0.27 0.52 112.91 116.23 3khb h THR 105 Ca 0.26 -0.10 0.12 0.00 0.77 0.00 0.00 66.41 67.46 3khb h THR 105 Cb 0.17 0.40 -0.02 0.00 -1.74 0.00 0.00 68.15 66.96 3khb h THR 105 CO -0.03 0.01 0.39 0.00 0.37 0.00 0.00 175.52 176.27 3khb h ALA 106 N -0.57 2.16 -0.01 6.16 0.00 -1.42 0.38 119.26 125.96 3khb h ALA 106 Ca -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.81 3khb h ALA 106 Cb 0.67 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.49 3khb h ALA 106 CO 0.14 -0.60 -0.16 0.00 0.00 0.00 0.00 179.25 178.64 3khb n ALA 107 N -2.41 2.88 -0.51 0.00 0.00 -0.26 -4.93 120.51 115.27 3khb n ALA 107 Ca 0.07 -0.34 0.00 0.00 0.00 0.00 0.00 53.44 53.17 3khb n ALA 107 Cb 0.57 -1.23 0.00 0.00 0.00 0.00 0.00 19.45 18.78 3khb n ALA 107 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3khb n GLY 108 N 1.29 0.69 2.90 0.00 0.00 0.13 -4.90 105.19 105.31 3khb n GLY 108 Ca 0.14 -0.55 -0.28 0.00 0.00 0.00 0.00 46.02 45.33 3khb n GLY 108 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3khb s TYR 109 N -2.00 3.49 -0.00 1.61 1.51 0.18 -4.93 117.35 117.20 3khb s TYR 109 Ca 0.00 -3.31 0.18 0.00 -1.01 0.00 0.00 57.07 52.93 3khb s TYR 109 Cb 0.00 -2.71 0.41 0.00 -0.11 0.00 0.00 41.96 39.55 3khb s TYR 109 CO 0.00 -0.58 1.60 -1.35 -1.11 0.00 0.00 175.55 174.11 3khb h PRO 110 N 5.59 0.00 -0.86 -1.71 0.11 -1.83 -3.19 132.00 130.11 3khb h PRO 110 Ca 0.11 0.00 -0.53 0.00 0.11 0.00 0.00 66.00 65.68 3khb h PRO 110 Cb 0.78 0.00 -0.28 0.00 0.11 0.00 0.00 31.00 31.60 3khb h PRO 110 CO 0.71 0.42 0.45 -3.47 -0.21 0.00 0.00 178.00 175.90 3khb n ASP 111 N -3.35 5.29 -4.79 -2.05 4.64 -1.26 -4.88 116.55 110.14 3khb n ASP 111 Ca 0.01 -3.73 -0.39 0.00 -1.38 0.00 0.00 54.79 49.30 3khb n ASP 111 Cb 0.61 -0.80 -0.06 0.00 -1.04 0.00 0.00 41.12 39.83 3khb n ASP 111 CO 0.00 0.00 0.00 0.12 -0.82 0.00 0.00 177.20 176.50 3khb s PHE 112 N -3.55 3.78 -0.21 -0.67 5.36 -1.22 -5.06 117.98 116.41 3khb s PHE 112 Ca 0.58 1.29 -0.04 0.00 -0.96 0.00 0.00 56.93 57.80 3khb s PHE 112 Cb 0.47 -2.56 0.11 0.00 -0.34 0.00 0.00 43.02 40.69 3khb s PHE 112 CO 0.03 0.51 0.34 1.14 -1.46 0.00 0.00 175.22 175.78 3khb s GLN 113 N -0.82 0.28 0.70 10.12 -2.07 -1.26 -4.90 119.66 121.70 3khb s GLN 113 Ca 0.30 0.59 -0.11 0.00 -1.82 0.00 0.00 55.36 54.33 3khb s GLN 113 Cb -0.20 -0.40 0.01 0.00 -1.09 0.00 0.00 33.01 31.33 3khb s GLN 113 CO 0.19 -0.52 1.07 -1.25 -1.32 0.00 0.00 175.29 173.47 3khb s PRO 114 N 2.50 2.93 0.00 9.60 0.04 -1.26 -4.70 135.00 144.10 3khb s PRO 114 Ca 0.07 0.65 0.00 0.00 0.04 0.00 0.00 61.00 61.77 3khb s PRO 114 Cb -0.14 -2.01 0.00 0.00 0.04 0.00 0.00 34.50 32.38 3khb s PRO 114 CO -0.13 -1.03 0.16 -0.40 0.04 0.00 0.00 177.00 175.64 3khb n ASP 115 N -3.04 0.32 -4.12 6.66 5.68 -0.41 -4.93 116.55 116.71 3khb n ASP 115 Ca 0.07 -0.69 -0.16 0.00 -0.50 0.00 0.00 54.79 53.51 3khb n ASP 115 Cb 0.56 0.23 -0.12 0.00 -1.14 0.00 0.00 41.12 40.65 3khb n ASP 115 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3khb s ALA 116 N -0.23 0.91 -0.29 2.12 0.00 -0.50 0.82 121.76 124.58 3khb s ALA 116 Ca 0.00 -0.92 0.02 0.00 0.00 0.00 0.00 51.96 51.06 3khb s ALA 116 Cb 0.00 -0.03 0.16 0.00 0.00 0.00 0.00 23.12 23.25 3khb s ALA 116 CO 0.00 0.07 0.39 0.00 0.00 0.00 0.00 175.76 176.22 3khb s LEU 118 N 2.46 3.97 -0.21 0.00 2.96 -0.78 -1.40 118.68 125.69 3khb s LEU 118 Ca 0.10 0.12 -0.19 0.00 -0.22 0.00 0.00 54.13 53.94 3khb s LEU 118 Cb -0.13 -3.21 -0.03 0.00 0.50 0.00 0.00 46.19 43.32 3khb s LEU 118 CO -0.30 -1.09 0.56 -0.63 -1.32 0.00 0.00 176.35 173.58 3khb s ILE 119 N 3.85 5.07 -0.03 6.68 1.01 0.57 -2.07 121.20 136.27 3khb s ILE 119 Ca 0.38 1.03 0.02 0.00 0.00 0.00 0.00 60.65 62.07 3khb s ILE 119 Cb -0.10 -3.88 -0.03 0.00 0.01 0.00 0.00 42.46 38.46 3khb s ILE 119 CO 0.27 0.14 -0.05 0.20 0.00 0.00 0.00 174.94 175.50 3khb s ASN 120 N 1.21 4.79 -0.12 3.58 0.01 0.11 -2.12 114.94 122.40 3khb s ASN 120 Ca 0.25 -0.04 0.01 0.00 -0.71 0.00 0.00 52.86 52.37 3khb s ASN 120 Cb -0.16 -1.20 0.02 0.00 0.41 0.00 0.00 41.25 40.32 3khb s ASN 120 CO 0.10 0.32 -0.15 -0.60 -1.51 0.00 0.00 177.10 175.26 3khb s ARG 121 N -1.17 2.28 -0.16 -0.60 3.52 -0.61 -0.69 118.95 121.51 3khb s ARG 121 Ca 0.15 -0.57 -0.02 0.00 -0.13 0.00 0.00 55.73 55.16 3khb s ARG 121 Cb -0.11 -1.97 -0.02 0.00 -1.56 0.00 0.00 34.95 31.29 3khb s ARG 121 CO 0.05 -0.10 -0.08 0.71 -0.81 0.00 0.00 175.30 175.06 3khb s TYR 122 N 1.10 2.90 0.50 5.12 1.51 0.12 -2.90 117.35 125.71 3khb s TYR 122 Ca -0.04 -0.64 -0.04 0.00 -1.01 0.00 0.00 57.07 55.35 3khb s TYR 122 Cb -0.14 -1.94 -0.02 0.00 -0.11 0.00 0.00 41.96 39.75 3khb s TYR 122 CO -0.04 -0.25 0.79 0.00 -1.11 0.00 0.00 175.55 174.93 3khb s ALA 123 N 0.64 3.45 -0.01 3.71 0.00 -1.26 -1.19 121.76 127.10 3khb s ALA 123 Ca -0.05 -0.68 -0.37 0.00 0.00 0.00 0.00 51.96 50.86 3khb s ALA 123 Cb -0.15 -2.49 -0.15 0.00 0.00 0.00 0.00 23.12 20.33 3khb s ALA 123 CO 0.03 -0.48 1.55 -2.30 0.00 0.00 0.00 175.76 174.56 3khb n PRO 124 N -2.30 1.47 -0.21 0.00 -0.02 -1.26 -0.80 135.00 131.87 3khb n PRO 124 Ca 0.02 0.53 0.00 0.00 -2.02 0.00 0.00 63.50 62.03 3khb n PRO 124 Cb 0.56 -2.24 0.00 0.00 -0.02 0.00 0.00 33.50 31.81 3khb n PRO 124 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3khb n GLY 125 N 3.34 0.92 3.81 -1.23 0.00 1.00 -4.91 105.19 108.11 3khb n GLY 125 Ca 0.21 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.89 3khb n GLY 125 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3khb s ALA 126 N -2.60 2.94 -0.11 4.61 0.00 0.02 -4.57 121.76 122.04 3khb s ALA 126 Ca 0.00 0.52 -0.10 0.00 0.00 0.00 0.00 51.96 52.39 3khb s ALA 126 Cb 0.00 -3.21 0.03 0.00 0.00 0.00 0.00 23.12 19.94 3khb s ALA 126 CO 0.00 -0.13 0.29 0.21 0.00 0.00 0.00 175.76 176.14 3khb s LYS 127 N -3.20 0.33 -0.29 0.00 2.20 -1.26 -0.78 119.74 116.74 3khb s LYS 127 Ca 0.65 0.42 -0.10 0.00 -0.36 0.00 0.00 55.97 56.59 3khb s LYS 127 Cb -0.13 0.14 -0.03 0.00 -1.51 0.00 0.00 37.83 36.30 3khb s LYS 127 CO 0.17 -0.05 0.15 -1.17 -0.36 0.00 0.00 175.35 174.09 3khb s LEU 128 N 0.27 3.96 0.66 5.43 2.96 -1.06 -4.60 118.68 126.29 3khb s LEU 128 Ca -0.01 -0.27 -0.18 0.00 -0.22 0.00 0.00 54.13 53.45 3khb s LEU 128 Cb -0.03 -2.03 -0.01 0.00 0.50 0.00 0.00 46.19 44.62 3khb s LEU 128 CO -0.01 -0.11 1.28 -0.44 -1.32 0.00 0.00 176.35 175.75 3khb s SER 129 N 1.67 4.58 0.24 3.68 0.01 -1.26 -0.72 113.70 121.90 3khb s SER 129 Ca 0.06 2.57 -0.31 0.00 1.31 0.00 0.00 55.95 59.58 3khb s SER 129 Cb -0.16 -2.61 -0.12 0.00 0.21 0.00 0.00 66.02 63.34 3khb s SER 129 CO 0.07 -2.02 1.69 -0.11 0.41 0.00 0.00 173.24 173.29 3khb n LEU 130 N -2.00 4.16 -3.94 2.44 7.94 -1.26 -4.67 117.00 119.67 3khb n LEU 130 Ca 0.15 1.09 -0.09 0.00 -1.11 0.00 0.00 56.01 56.05 3khb n LEU 130 Cb 0.49 -1.59 -0.02 0.00 0.53 0.00 0.00 43.42 42.82 3khb n LEU 130 CO 0.47 0.20 0.33 -1.38 -1.11 0.00 0.00 177.39 175.89 3khb s HIS 131 N 0.82 0.30 -0.08 1.96 -3.43 -0.48 -4.94 115.29 109.43 3khb s HIS 131 Ca 0.72 -0.74 0.04 0.00 -0.80 0.00 0.00 55.06 54.27 3khb s HIS 131 Cb -0.50 0.42 0.00 0.00 -1.43 0.00 0.00 32.58 31.08 3khb s HIS 131 CO 0.37 -1.22 -0.19 1.14 -2.00 0.00 0.00 174.74 172.85 3khb s GLN 132 N -3.41 2.31 -0.36 -0.38 -2.07 -1.26 -0.47 119.66 114.02 3khb s GLN 132 Ca 0.19 -0.66 -0.29 0.00 -1.82 0.00 0.00 55.36 52.78 3khb s GLN 132 Cb -0.03 -1.83 -0.07 0.00 -1.09 0.00 0.00 33.01 29.98 3khb s GLN 132 CO 0.11 0.14 2.30 -0.25 -1.32 0.00 0.00 175.29 176.28 3khb n ASP 133 N 3.54 2.64 0.00 12.60 9.92 -1.26 -4.70 116.55 139.29 3khb n ASP 133 Ca -0.20 0.01 0.00 0.00 -0.53 0.00 0.00 54.79 54.07 3khb n ASP 133 Cb 0.52 -1.49 0.00 0.00 -0.64 0.00 0.00 41.12 39.52 3khb n ASP 133 CO 0.00 0.00 0.00 1.17 0.13 0.00 0.00 177.20 178.50 3khb n LYS 134 N 8.74 1.64 -0.36 -1.24 4.81 -1.26 -4.75 118.16 125.73 3khb n LYS 134 Ca 0.36 0.00 -0.02 0.00 -0.87 0.00 0.00 58.31 57.78 3khb n LYS 134 Cb 0.42 -0.86 0.01 0.00 0.02 0.00 0.00 35.03 34.62 3khb n LYS 134 CO 0.00 0.00 0.00 -0.25 1.17 0.00 0.00 177.40 178.32 3khb n ASP 135 N -1.85 4.56 -4.11 3.14 10.43 -1.26 -4.72 116.55 122.74 3khb n ASP 135 Ca 0.00 -2.33 -0.29 0.00 2.57 0.00 0.00 54.79 54.74 3khb n ASP 135 Cb 0.36 -0.90 -0.17 0.00 1.84 0.00 0.00 41.12 42.25 3khb n ASP 135 CO 0.00 0.00 0.00 -1.61 -1.07 0.00 0.00 177.20 174.52 3khb s GLU 136 N -0.18 2.39 0.24 -1.24 8.01 -1.26 -4.99 118.70 121.67 3khb s GLU 136 Ca 0.03 -0.64 -0.00 0.00 0.01 0.00 0.00 54.97 54.37 3khb s GLU 136 Cb 0.02 -1.91 0.26 0.00 -4.31 0.00 0.00 34.13 28.20 3khb s GLU 136 CO 0.00 0.05 1.62 -1.00 0.01 0.00 0.00 175.26 175.94 3khb h PRO 137 N 7.02 0.52 -4.45 0.39 0.13 -1.85 -3.38 132.00 130.38 3khb h PRO 137 Ca -0.27 -0.25 -0.74 0.00 -0.87 0.00 0.00 66.00 63.86 3khb h PRO 137 Cb 1.20 -0.00 -0.21 0.00 0.13 0.00 0.00 31.00 32.12 3khb h PRO 137 CO 0.48 0.83 0.77 0.34 -0.23 0.00 0.00 178.00 180.19 3khb s ASP 138 N -6.85 6.91 0.00 1.44 -1.08 -1.26 -4.85 116.67 110.98 3khb s ASP 138 Ca -0.07 -2.73 0.09 0.00 -0.52 0.00 0.00 52.55 49.33 3khb s ASP 138 Cb 0.13 -2.33 0.54 0.00 -1.46 0.00 0.00 42.92 39.80 3khb s ASP 138 CO 0.81 -0.74 0.99 0.18 0.52 0.00 0.00 175.17 176.94 3khb n LEU 139 N 5.09 0.00 0.07 -1.34 4.32 -1.26 -3.11 117.00 120.77 3khb n LEU 139 Ca 0.26 0.00 -0.12 0.00 -0.02 0.00 0.00 56.01 56.13 3khb n LEU 139 Cb 0.45 -0.00 -0.02 0.00 -1.62 0.00 0.00 43.42 42.23 3khb n LEU 139 CO 0.50 -0.00 0.24 -0.09 -1.22 0.00 0.00 177.39 176.81 3khb h ARG 140 N 0.00 0.37 -6.86 3.23 2.43 -1.96 -3.43 114.38 108.15 3khb h ARG 140 Ca 0.00 -0.37 -0.47 0.00 -0.81 0.00 0.00 59.98 58.33 3khb h ARG 140 Cb 0.00 0.10 -0.02 0.00 -0.42 0.00 0.00 29.97 29.63 3khb h ARG 140 CO 0.00 1.04 0.21 0.00 -1.51 0.00 0.00 179.97 179.71 3khb s ALA 141 N -3.34 3.21 0.76 2.80 0.00 -1.18 -4.75 121.76 119.25 3khb s ALA 141 Ca -0.05 0.22 -0.07 0.00 0.00 0.00 0.00 51.96 52.06 3khb s ALA 141 Cb 0.09 -2.95 0.10 0.00 0.00 0.00 0.00 23.12 20.37 3khb s ALA 141 CO 0.85 0.24 1.07 -1.25 0.00 0.00 0.00 175.76 176.67 3khb s PRO 142 N -2.96 1.75 -0.16 0.00 0.04 -1.26 -4.82 135.00 127.59 3khb s PRO 142 Ca 0.56 -0.49 -0.04 0.00 0.04 0.00 0.00 61.00 61.07 3khb s PRO 142 Cb -0.11 -2.14 -0.03 0.00 0.04 0.00 0.00 34.50 32.26 3khb s PRO 142 CO 0.16 -1.53 -0.02 0.42 0.04 0.00 0.00 177.00 176.08 3khb s ILE 143 N -3.35 4.03 -0.27 0.56 -1.09 0.17 -4.64 121.20 116.61 3khb s ILE 143 Ca 0.64 -0.31 -0.03 0.00 -2.23 0.00 0.00 60.65 58.73 3khb s ILE 143 Cb -0.08 -2.78 0.03 0.00 -1.58 0.00 0.00 42.46 38.05 3khb s ILE 143 CO 0.46 0.48 -0.01 -0.69 -1.23 0.00 0.00 174.94 173.95 3khb s VAL 144 N 0.42 3.14 -0.17 2.92 1.01 -1.13 -1.01 120.40 125.58 3khb s VAL 144 Ca -0.03 -1.05 -0.05 0.00 0.00 0.00 0.00 61.98 60.86 3khb s VAL 144 Cb -0.14 -2.65 -0.03 0.00 0.00 0.00 0.00 36.38 33.56 3khb s VAL 144 CO 0.02 0.09 -0.01 -0.55 0.00 0.00 0.00 175.10 174.66 3khb s SER 145 N 1.34 4.95 -0.12 3.32 0.15 0.16 -0.31 113.70 123.19 3khb s SER 145 Ca -0.01 -0.11 -0.02 0.00 0.70 0.00 0.00 55.95 56.51 3khb s SER 145 Cb -0.18 -1.83 -0.03 0.00 -1.71 0.00 0.00 66.02 62.28 3khb s SER 145 CO -0.02 0.14 -0.04 -0.69 1.20 0.00 0.00 173.24 173.82 3khb s VAL 146 N 0.57 3.87 -0.21 4.45 1.01 0.22 0.00 120.40 130.31 3khb s VAL 146 Ca -0.01 -0.39 -0.06 0.00 0.00 0.00 0.00 61.98 61.52 3khb s VAL 146 Cb -0.14 -2.65 -0.03 0.00 0.00 0.00 0.00 36.38 33.56 3khb s VAL 146 CO 0.02 0.54 0.04 -0.44 0.00 0.00 0.00 175.10 175.26 3khb s SER 147 N -0.11 5.14 -0.06 3.32 0.01 -0.10 -1.66 113.70 120.25 3khb s SER 147 Ca 0.02 -0.12 -0.00 0.00 1.31 0.00 0.00 55.95 57.15 3khb s SER 147 Cb -0.13 -1.89 0.03 0.00 0.21 0.00 0.00 66.02 64.23 3khb s SER 147 CO 0.03 0.07 -0.01 -0.76 0.41 0.00 0.00 173.24 172.97 3khb s LEU 148 N 0.98 0.87 0.00 2.44 1.43 0.11 -1.43 118.68 123.08 3khb s LEU 148 Ca 0.03 -0.09 0.00 0.00 -1.03 0.00 0.00 54.13 53.04 3khb s LEU 148 Cb -0.14 -0.42 0.00 0.00 0.03 0.00 0.00 46.19 45.66 3khb s LEU 148 CO 0.02 -0.14 0.00 0.61 0.23 0.00 0.00 176.35 177.07 3khb n GLY 149 N 4.71 0.43 3.58 -3.19 0.00 -1.26 0.13 105.19 109.59 3khb n GLY 149 Ca -0.14 -1.74 -0.39 0.00 0.00 0.00 0.00 46.02 43.74 3khb n GLY 149 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3khb n LEU 150 N 0.00 2.70 -4.77 0.99 4.32 -0.78 -3.66 117.00 115.80 3khb n LEU 150 Ca 0.00 0.88 -0.37 0.00 -0.02 0.00 0.00 56.01 56.50 3khb n LEU 150 Cb 0.00 -1.33 0.00 0.00 -1.62 0.00 0.00 43.42 40.47 3khb n LEU 150 CO 0.00 -1.95 0.83 -2.16 -1.22 0.00 0.00 177.39 172.89 3khb s PRO 151 N -2.34 3.57 0.09 3.23 0.04 -1.26 -4.72 135.00 133.62 3khb s PRO 151 Ca 0.70 1.79 0.04 0.00 0.04 0.00 0.00 61.00 63.56 3khb s PRO 151 Cb -0.48 -2.28 -0.03 0.00 0.04 0.00 0.00 34.50 31.75 3khb s PRO 151 CO 0.52 -0.71 -0.11 0.00 0.04 0.00 0.00 177.00 176.75 3khb s ALA 152 N -1.57 1.09 -0.41 8.56 0.00 -0.19 -4.60 121.76 124.65 3khb s ALA 152 Ca 0.67 -1.13 -0.15 0.00 0.00 0.00 0.00 51.96 51.35 3khb s ALA 152 Cb -0.29 0.01 0.02 0.00 0.00 0.00 0.00 23.12 22.86 3khb s ALA 152 CO 0.34 0.00 0.29 0.42 0.00 0.00 0.00 175.76 176.82 3khb s ILE 153 N -2.16 5.22 -0.39 0.00 -1.09 -1.26 -0.43 121.20 121.09 3khb s ILE 153 Ca 0.03 -0.66 -0.13 0.00 -2.23 0.00 0.00 60.65 57.66 3khb s ILE 153 Cb -0.05 -3.91 0.02 0.00 -1.58 0.00 0.00 42.46 36.95 3khb s ILE 153 CO 0.01 -0.30 0.25 0.12 -1.23 0.00 0.00 174.94 173.79 3khb s PHE 154 N 1.67 3.24 0.11 3.97 5.36 0.03 -2.29 117.98 130.08 3khb s PHE 154 Ca 0.05 -0.78 -0.25 0.00 -0.96 0.00 0.00 56.93 54.98 3khb s PHE 154 Cb -0.19 -2.51 -0.07 0.00 -0.34 0.00 0.00 43.02 39.91 3khb s PHE 154 CO 0.10 -0.62 0.78 1.14 -1.46 0.00 0.00 175.22 175.15 3khb s GLN 155 N 1.61 4.54 -0.12 10.12 -2.07 -0.61 -2.92 119.66 130.21 3khb s GLN 155 Ca 0.03 1.12 -0.03 0.00 -1.82 0.00 0.00 55.36 54.67 3khb s GLN 155 Cb -0.19 -3.31 0.05 0.00 -1.09 0.00 0.00 33.01 28.47 3khb s GLN 155 CO 0.08 0.44 0.06 0.12 -1.32 0.00 0.00 175.29 174.67 3khb s PHE 156 N -0.63 0.35 0.00 9.60 2.19 -0.71 -1.13 117.98 127.64 3khb s PHE 156 Ca 0.37 -0.19 0.00 0.00 0.33 0.00 0.00 56.93 57.44 3khb s PHE 156 Cb -0.22 -0.69 0.00 0.00 -1.31 0.00 0.00 43.02 40.80 3khb s PHE 156 CO 0.25 -0.39 0.00 0.41 1.83 0.00 0.00 175.22 177.31 3khb n GLY 157 N 5.23 1.05 0.00 13.12 0.00 0.03 -1.33 105.19 123.29 3khb n GLY 157 Ca -0.06 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.96 3khb n GLY 157 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3khb n GLY 158 N 5.00 4.90 0.26 -0.02 0.00 -1.26 -4.69 105.19 109.38 3khb n GLY 158 Ca 0.00 -0.94 -0.16 0.00 0.00 0.00 0.00 46.02 44.92 3khb n GLY 158 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 3khb h LEU 159 N 0.00 -0.50-10.29 0.99 4.07 -1.93 0.32 115.31 107.97 3khb h LEU 159 Ca 0.00 0.00 -0.49 0.00 0.08 0.00 0.00 57.88 57.48 3khb h LEU 159 Cb 0.00 0.13 0.03 0.00 1.08 0.00 0.00 40.66 41.90 3khb h LEU 159 CO 0.00 -0.34 0.04 -0.54 -1.08 0.00 0.00 178.44 176.52 3khb s LYS 160 N -6.00 3.49 0.48 1.13 1.02 -1.26 -4.62 119.74 113.99 3khb s LYS 160 Ca -0.16 0.05 0.25 0.00 0.02 0.00 0.00 55.97 56.13 3khb s LYS 160 Cb 0.04 -2.44 1.19 0.00 -0.52 0.00 0.00 37.83 36.10 3khb s LYS 160 CO 0.63 -0.15 1.96 -0.09 -0.92 0.00 0.00 175.35 176.78 3khb h ARG 161 N 0.33 0.00 -0.00 1.68 2.43 -1.99 -3.14 114.38 113.69 3khb h ARG 161 Ca -0.47 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 58.70 3khb h ARG 161 Cb 1.21 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.76 3khb h ARG 161 CO 0.61 0.18 -0.59 0.09 -1.51 0.00 0.00 179.97 178.76 3khb n ASN 162 N -3.57 0.71 -4.58 -3.80 3.02 -1.26 -4.92 115.26 100.86 3khb n ASN 162 Ca -0.01 -0.52 -0.52 0.00 -0.03 0.00 0.00 54.58 53.50 3khb n ASN 162 Cb 0.33 0.41 -0.06 0.00 -0.61 0.00 0.00 39.78 39.85 3khb n ASN 162 CO 0.00 0.00 0.00 0.47 -2.62 0.00 0.00 177.26 175.11 3khb n ASP 163 N -1.37 1.38 -4.65 6.41 8.00 -1.19 -4.80 116.55 120.34 3khb n ASP 163 Ca 0.06 1.13 -0.52 0.00 0.71 0.00 0.00 54.79 56.17 3khb n ASP 163 Cb 0.34 -1.17 -0.06 0.00 -0.02 0.00 0.00 41.12 40.22 3khb n ASP 163 CO 0.00 0.00 0.00 -0.81 -0.39 0.00 0.00 177.20 176.00 3khb n PRO 164 N 2.25 1.64 -2.53 -0.24 -0.04 -1.26 -4.70 135.00 130.11 3khb n PRO 164 Ca 0.18 0.58 -0.36 0.00 -0.04 0.00 0.00 63.50 63.85 3khb n PRO 164 Cb 0.19 -2.45 -0.04 0.00 -0.04 0.00 0.00 33.50 31.16 3khb n PRO 164 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3khb s LEU 165 N 4.61 4.11 -0.09 1.53 2.01 -1.26 -4.62 118.68 124.98 3khb s LEU 165 Ca 0.98 2.04 0.02 0.00 0.01 0.00 0.00 54.13 57.18 3khb s LEU 165 Cb -0.84 -4.21 -0.02 0.00 0.01 0.00 0.00 46.19 41.13 3khb s LEU 165 CO 0.56 -0.53 -0.13 -1.59 1.01 0.00 0.00 176.35 175.67 3khb s LYS 166 N -2.56 2.91 -0.21 1.70 -2.85 -0.44 -4.90 119.74 113.39 3khb s LYS 166 Ca 0.59 -0.67 -0.11 0.00 -1.00 0.00 0.00 55.97 54.78 3khb s LYS 166 Cb -0.22 -2.52 -0.05 0.00 -2.06 0.00 0.00 37.83 32.98 3khb s LYS 166 CO 0.27 0.45 0.18 1.03 0.10 0.00 0.00 175.35 177.39 3khb s ARG 167 N -0.28 4.15 0.01 1.78 0.52 -1.26 -1.74 118.95 122.12 3khb s ARG 167 Ca 0.02 -0.18 0.03 0.00 -0.52 0.00 0.00 55.73 55.09 3khb s ARG 167 Cb -0.13 -3.48 -0.01 0.00 0.52 0.00 0.00 34.95 31.85 3khb s ARG 167 CO 0.03 0.17 -0.10 -0.51 0.02 0.00 0.00 175.30 174.91 3khb s LEU 168 N 0.74 2.08 -0.36 2.53 1.43 -1.15 -4.98 118.68 118.97 3khb s LEU 168 Ca 0.09 -0.27 -0.25 0.00 -1.03 0.00 0.00 54.13 52.67 3khb s LEU 168 Cb -0.13 -0.44 0.01 0.00 0.03 0.00 0.00 46.19 45.67 3khb s LEU 168 CO 0.02 0.05 0.88 -0.22 0.23 0.00 0.00 176.35 177.31 3khb s LEU 169 N -0.58 4.04 -0.25 1.79 1.98 -1.26 -0.79 118.68 123.60 3khb s LEU 169 Ca 0.01 0.54 -0.12 0.00 -2.89 0.00 0.00 54.13 51.67 3khb s LEU 169 Cb -0.05 -3.19 -0.05 0.00 0.66 0.00 0.00 46.19 43.56 3khb s LEU 169 CO 0.00 -0.81 0.22 -0.76 -1.89 0.00 0.00 176.35 173.11 3khb s LEU 170 N 3.34 4.08 0.38 -0.68 1.43 0.43 -4.97 118.68 122.69 3khb s LEU 170 Ca 0.36 0.13 0.08 0.00 -1.03 0.00 0.00 54.13 53.68 3khb s LEU 170 Cb -0.12 -2.18 -0.06 0.00 0.03 0.00 0.00 46.19 43.85 3khb s LEU 170 CO 0.18 -0.01 0.03 -1.61 0.23 0.00 0.00 176.35 175.17 3khb s GLU 171 N 1.40 2.04 -0.21 1.70 2.02 -1.26 -1.03 118.70 123.36 3khb s GLU 171 Ca 0.09 -1.91 -0.40 0.00 0.02 0.00 0.00 54.97 52.77 3khb s GLU 171 Cb -0.15 -1.82 -0.17 0.00 0.10 0.00 0.00 34.13 32.10 3khb s GLU 171 CO 0.07 0.02 1.60 1.58 0.02 0.00 0.00 175.26 178.55 3khb n HIS 172 N -1.00 1.82 0.00 1.61 -0.00 -1.24 -0.38 115.22 116.03 3khb n HIS 172 Ca -0.04 0.66 0.00 0.00 -0.00 0.00 0.00 57.72 58.34 3khb n HIS 172 Cb 0.64 -2.39 0.00 0.00 -0.00 0.00 0.00 29.99 28.25 3khb n HIS 172 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.34 176.75 3khb n GLY 173 N 3.65 3.22 3.77 1.57 0.00 -0.52 -4.72 105.19 112.16 3khb n GLY 173 Ca 0.25 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.87 3khb n GLY 173 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3khb s ASP 174 N -0.75 5.89 -0.02 1.61 -0.00 0.49 0.11 116.67 124.01 3khb s ASP 174 Ca 0.00 2.92 0.03 0.00 -0.00 0.00 0.00 52.55 55.50 3khb s ASP 174 Cb 0.00 -2.65 -0.00 0.00 -0.00 0.00 0.00 42.92 40.26 3khb s ASP 174 CO 0.00 -1.16 -0.10 -0.69 -0.00 0.00 0.00 175.17 173.21 3khb s VAL 175 N -1.20 0.84 -0.11 -1.27 1.01 -0.20 -0.92 120.40 118.56 3khb s VAL 175 Ca 0.61 -0.42 0.01 0.00 0.00 0.00 0.00 61.98 62.18 3khb s VAL 175 Cb -0.44 -0.72 0.02 0.00 0.00 0.00 0.00 36.38 35.24 3khb s VAL 175 CO 0.56 0.25 -0.14 -0.69 0.00 0.00 0.00 175.10 175.08 3khb s VAL 176 N -0.03 1.42 -0.13 2.92 1.01 0.10 0.27 120.40 125.96 3khb s VAL 176 Ca 0.00 -0.59 0.03 0.00 0.00 0.00 0.00 61.98 61.42 3khb s VAL 176 Cb -0.06 -1.31 0.01 0.00 0.00 0.00 0.00 36.38 35.01 3khb s VAL 176 CO 0.00 0.43 -0.22 -0.69 0.00 0.00 0.00 175.10 174.62 3khb s VAL 177 N 1.05 2.11 -0.02 2.92 1.01 -0.93 0.38 120.40 126.92 3khb s VAL 177 Ca -0.06 -0.97 0.00 0.00 0.00 0.00 0.00 61.98 60.96 3khb s VAL 177 Cb -0.15 -1.84 0.02 0.00 0.00 0.00 0.00 36.38 34.42 3khb s VAL 177 CO -0.02 0.55 -0.00 -1.66 0.00 0.00 0.00 175.10 173.96 3khb s TRP 178 N 0.70 0.27 0.00 5.22 -2.14 -0.18 -1.69 118.94 121.12 3khb s TRP 178 Ca -0.10 -0.00 0.00 0.00 2.66 0.00 0.00 56.10 58.66 3khb s TRP 178 Cb -0.16 -0.33 0.00 0.00 -3.10 0.00 0.00 33.47 29.87 3khb s TRP 178 CO 0.01 -0.10 0.00 0.41 -2.66 0.00 0.00 176.95 174.61 3khb n GLY 179 N 3.88 3.21 7.00 3.67 0.00 -0.59 -0.65 105.19 121.71 3khb n GLY 179 Ca -0.24 -0.64 0.00 0.00 0.00 0.00 0.00 46.02 45.14 3khb n GLY 179 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3khb n GLY 180 N 0.00 4.01 0.22 -0.02 0.00 -1.26 -1.01 105.19 107.13 3khb n GLY 180 Ca 0.00 0.03 0.07 0.00 0.00 0.00 0.00 46.02 46.12 3khb n GLY 180 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 3khb h GLU 181 N 0.00 0.00 -0.66 1.61 4.57 -1.88 -3.02 114.58 115.20 3khb h GLU 181 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 3khb h GLU 181 Cb 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.59 3khb h GLU 181 CO 0.00 0.23 0.00 -1.13 -1.18 0.00 0.00 179.01 176.93 3khb n SER 182 N -4.01 4.25 -0.02 1.04 3.41 -0.18 -4.63 113.62 113.48 3khb n SER 182 Ca -0.02 -2.55 -0.16 0.00 -0.26 0.00 0.00 58.87 55.88 3khb n SER 182 Cb 0.30 -0.58 -0.11 0.00 -0.26 0.00 0.00 64.21 63.56 3khb n SER 182 CO 0.00 0.00 0.00 -0.09 -0.16 0.00 0.00 175.04 174.79 3khb h ARG 183 N 3.10 0.28 -1.59 4.33 9.65 -1.44 -3.21 114.38 125.49 3khb h ARG 183 Ca 0.00 -0.27 -0.37 0.00 -1.10 0.00 0.00 59.98 58.24 3khb h ARG 183 Cb 1.43 0.07 -0.15 0.00 -1.39 0.00 0.00 29.97 29.93 3khb h ARG 183 CO 0.29 0.96 0.43 1.28 2.80 0.00 0.00 179.97 185.73 3khb n LEU 184 N -4.42 6.52 -4.74 3.80 4.77 -1.26 -4.69 117.00 116.99 3khb n LEU 184 Ca -0.09 -3.49 -0.39 0.00 -0.03 0.00 0.00 56.01 52.01 3khb n LEU 184 Cb 0.54 -1.09 -0.05 0.00 -2.33 0.00 0.00 43.42 40.48 3khb n LEU 184 CO 0.42 1.34 0.28 -0.36 -1.33 0.00 0.00 177.39 177.73 3khb s PHE 185 N -1.87 3.60 0.32 -1.77 2.99 -1.21 -4.33 117.98 115.71 3khb s PHE 185 Ca 0.38 1.11 -0.29 0.00 0.00 0.00 0.00 56.93 58.13 3khb s PHE 185 Cb 0.28 -2.63 -0.12 0.00 0.00 0.00 0.00 43.02 40.55 3khb s PHE 185 CO -0.05 0.23 1.53 0.66 -0.00 0.00 0.00 175.22 177.59 3khb n TYR 186 N 3.29 2.80 -3.75 0.36 4.01 0.11 -4.47 117.16 119.51 3khb n TYR 186 Ca -0.06 0.35 -0.09 0.00 -0.16 0.00 0.00 57.90 57.94 3khb n TYR 186 Cb 0.51 -2.55 -0.03 0.00 -0.31 0.00 0.00 39.34 36.96 3khb n TYR 186 CO 0.00 0.00 0.00 -3.38 -0.46 0.00 0.00 176.86 173.02 3khb s HIS 187 N -0.43 -0.20 -0.16 -0.72 -3.43 0.38 -0.79 115.29 109.95 3khb s HIS 187 Ca 0.60 -0.17 0.00 0.00 -0.80 0.00 0.00 55.06 54.69 3khb s HIS 187 Cb -0.51 0.56 0.00 0.00 -1.43 0.00 0.00 32.58 31.20 3khb s HIS 187 CO 0.54 -1.06 0.00 0.41 -2.00 0.00 0.00 174.74 172.63 3khb n GLY 188 N -0.41 -1.22 2.93 -1.38 0.00 -0.28 -1.39 105.19 103.44 3khb n GLY 188 Ca -0.08 -0.87 -0.19 0.00 0.00 0.00 0.00 46.02 44.89 3khb n GLY 188 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3khb s ILE 189 N -2.74 0.54 0.25 -0.61 -1.09 0.10 -1.57 121.20 116.08 3khb s ILE 189 Ca 0.00 -0.19 -0.11 0.00 -2.23 0.00 0.00 60.65 58.11 3khb s ILE 189 Cb 0.00 -0.52 -0.08 0.00 -1.58 0.00 0.00 42.46 40.28 3khb s ILE 189 CO 0.00 0.20 0.60 -1.10 -1.23 0.00 0.00 174.94 173.41 3khb s GLN 190 N 0.47 3.86 -0.44 2.79 -0.21 -0.97 -2.57 119.66 122.59 3khb s GLN 190 Ca -0.06 0.39 -0.40 0.00 0.02 0.00 0.00 55.36 55.31 3khb s GLN 190 Cb -0.10 -2.59 -0.17 0.00 1.00 0.00 0.00 33.01 31.15 3khb s GLN 190 CO 0.00 0.28 1.60 -2.30 -2.12 0.00 0.00 175.29 172.75 3khb n PRO 191 N -0.18 0.00 -1.91 2.91 -0.02 -1.25 -4.62 135.00 129.93 3khb n PRO 191 Ca 0.01 0.00 -0.42 0.00 -2.02 0.00 0.00 63.50 61.07 3khb n PRO 191 Cb 0.53 -1.31 -0.03 0.00 -0.02 0.00 0.00 33.50 32.67 3khb n PRO 191 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 3khb s LEU 192 N 3.75 4.14 0.30 2.45 2.96 0.04 -4.70 118.68 127.62 3khb s LEU 192 Ca 0.97 2.14 -0.29 0.00 -0.22 0.00 0.00 54.13 56.74 3khb s LEU 192 Cb -1.31 -3.53 -0.10 0.00 0.50 0.00 0.00 46.19 41.75 3khb s LEU 192 CO 0.66 -1.16 1.37 -0.54 -1.32 0.00 0.00 176.35 175.36 3khb s LYS 193 N 4.56 4.31 0.76 1.98 1.02 -1.26 -0.00 119.74 131.10 3khb s LYS 193 Ca 0.79 2.27 -0.14 0.00 0.02 0.00 0.00 55.97 58.91 3khb s LYS 193 Cb -0.33 -3.08 0.06 0.00 -0.52 0.00 0.00 37.83 33.95 3khb s LYS 193 CO 0.33 -0.30 1.21 0.00 -0.92 0.00 0.00 175.35 175.67 3khb s ALA 194 N -0.69 2.00 0.00 5.17 0.00 -1.26 -4.84 121.76 122.13 3khb s ALA 194 Ca 0.53 0.86 0.00 0.00 0.00 0.00 0.00 51.96 53.35 3khb s ALA 194 Cb -0.41 -3.48 0.00 0.00 0.00 0.00 0.00 23.12 19.23 3khb s ALA 194 CO 0.50 -2.06 0.00 0.41 0.00 0.00 0.00 175.76 174.61 3khb n GLY 195 N 0.42 -1.75 3.31 0.00 0.00 -1.26 -5.09 105.19 100.82 3khb n GLY 195 Ca 0.13 -1.11 -0.31 0.00 0.00 0.00 0.00 46.02 44.73 3khb n GLY 195 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3khb s PHE 196 N -2.30 2.37 -0.04 1.61 5.36 -1.26 -4.40 117.98 119.34 3khb s PHE 196 Ca 0.00 -0.48 0.02 0.00 -0.96 0.00 0.00 56.93 55.51 3khb s PHE 196 Cb 0.00 -1.53 0.01 0.00 -0.34 0.00 0.00 43.02 41.16 3khb s PHE 196 CO 0.00 -0.07 -0.09 -1.58 -1.46 0.00 0.00 175.22 172.02 3khb s HIS 197 N -0.52 1.04 0.17 10.12 5.65 0.41 -4.89 115.29 127.27 3khb s HIS 197 Ca 0.07 -0.29 -0.18 0.00 0.25 0.00 0.00 55.06 54.91 3khb s HIS 197 Cb -0.11 -0.76 0.12 0.00 -1.18 0.00 0.00 32.58 30.65 3khb s HIS 197 CO 0.00 -0.15 1.29 -2.30 -0.65 0.00 0.00 174.74 172.93 3khb n PRO 198 N 3.48 -0.25 0.11 2.88 -0.01 -1.26 -0.06 135.00 139.90 3khb n PRO 198 Ca -0.20 1.27 -0.22 0.00 -0.01 0.00 0.00 63.50 64.34 3khb n PRO 198 Cb 0.53 -1.88 -0.14 0.00 -0.01 0.00 0.00 33.50 32.00 3khb n PRO 198 CO 0.00 0.00 0.00 -0.07 -0.01 0.00 0.00 175.50 175.42 3khb h LEU 199 N 0.00 0.79 -2.19 2.45 -0.00 -1.99 -3.34 115.31 111.03 3khb h LEU 199 Ca 0.24 -0.78 0.00 0.00 -0.00 0.00 0.00 57.88 57.34 3khb h LEU 199 Cb 0.45 -0.25 0.00 0.00 -0.00 0.00 0.00 40.66 40.86 3khb h LEU 199 CO -0.81 1.59 0.00 0.35 -0.00 0.00 0.00 178.44 179.57 3khb n THR 200 N -3.72 0.43 0.00 0.22 -2.24 -1.13 -5.02 114.28 102.83 3khb n THR 200 Ca -0.14 -0.72 0.00 0.00 -2.27 0.00 0.00 64.05 60.93 3khb n THR 200 Cb 1.03 1.01 0.00 0.00 -2.10 0.00 0.00 70.33 70.26 3khb n THR 200 CO 0.00 0.00 0.00 -0.38 -0.57 0.00 0.00 175.07 174.12 3khb n ILE 201 N 1.12 0.00 -2.34 2.28 2.08 0.91 -2.84 119.36 120.57 3khb n ILE 201 Ca 0.15 0.00 0.03 0.00 0.56 0.00 0.00 62.75 63.49 3khb n ILE 201 Cb 0.50 0.00 0.02 0.00 -0.75 0.00 0.00 39.64 39.41 3khb n ILE 201 CO 0.00 0.00 0.00 -0.90 0.56 0.00 0.00 176.55 176.21 3khb n ASP 202 N 0.90 0.73 -1.61 4.38 3.85 -1.26 -0.44 116.55 123.11 3khb n ASP 202 Ca 0.00 -2.03 -0.04 0.00 -0.71 0.00 0.00 54.79 52.01 3khb n ASP 202 Cb 0.00 -0.28 -0.02 0.00 -1.35 0.00 0.00 41.12 39.48 3khb n ASP 202 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 3khb s ARG 204 N -2.29 0.84 0.16 0.00 3.52 -0.33 -1.87 118.95 118.98 3khb s ARG 204 Ca 0.07 -0.08 -0.04 0.00 -0.13 0.00 0.00 55.73 55.55 3khb s ARG 204 Cb 0.00 -0.91 -0.05 0.00 -1.56 0.00 0.00 34.95 32.43 3khb s ARG 204 CO 0.05 -0.13 0.39 0.71 -0.81 0.00 0.00 175.30 175.51 3khb s TYR 205 N 1.13 3.48 -0.16 5.12 1.51 0.35 0.12 117.35 128.89 3khb s TYR 205 Ca -0.08 0.52 -0.07 0.00 -1.01 0.00 0.00 57.07 56.43 3khb s TYR 205 Cb -0.14 -1.98 0.07 0.00 -0.11 0.00 0.00 41.96 39.80 3khb s TYR 205 CO -0.01 0.41 0.35 1.21 -1.11 0.00 0.00 175.55 176.40 3khb s ASN 206 N -2.61 -0.14 -0.18 2.29 3.84 0.13 0.04 114.94 118.32 3khb s ASN 206 Ca 0.41 0.80 -0.08 0.00 0.21 0.00 0.00 52.86 54.20 3khb s ASN 206 Cb -0.12 0.92 -0.04 0.00 -0.55 0.00 0.00 41.25 41.46 3khb s ASN 206 CO 0.26 -0.22 0.09 -0.76 -2.79 0.00 0.00 177.10 173.68 3khb s LEU 207 N 2.13 3.97 -0.20 3.21 1.43 -0.67 0.08 118.68 128.62 3khb s LEU 207 Ca -0.04 0.15 -0.02 0.00 -1.03 0.00 0.00 54.13 53.20 3khb s LEU 207 Cb -0.11 -2.00 0.00 0.00 0.03 0.00 0.00 46.19 44.11 3khb s LEU 207 CO -0.11 0.20 -0.10 0.42 0.23 0.00 0.00 176.35 176.99 3khb s THR 208 N 0.23 2.93 -0.00 5.49 -4.23 -0.88 0.70 115.64 119.88 3khb s THR 208 Ca 0.06 -0.65 -0.13 0.00 -1.18 0.00 0.00 61.69 59.79 3khb s THR 208 Cb -0.12 -2.30 -0.06 0.00 1.34 0.00 0.00 72.50 71.36 3khb s THR 208 CO -0.00 0.47 0.38 -0.36 -0.54 0.00 0.00 174.62 174.56 3khb s PHE 209 N 1.38 3.70 -0.02 3.99 0.40 0.57 -1.86 117.98 126.15 3khb s PHE 209 Ca 0.05 0.92 -0.18 0.00 -0.60 0.00 0.00 56.93 57.13 3khb s PHE 209 Cb -0.14 -2.24 0.03 0.00 0.51 0.00 0.00 43.02 41.19 3khb s PHE 209 CO -0.06 0.64 0.38 1.03 0.70 0.00 0.00 175.22 177.90 3khb s ARG 210 N -1.17 0.75 -0.25 0.44 0.52 -0.83 -2.84 118.95 115.57 3khb s ARG 210 Ca 0.24 -0.13 -0.14 0.00 -0.52 0.00 0.00 55.73 55.18 3khb s ARG 210 Cb -0.16 0.34 -0.04 0.00 0.52 0.00 0.00 34.95 35.61 3khb s ARG 210 CO 0.13 -0.21 0.33 -1.14 0.02 0.00 0.00 175.30 174.43 3khb s GLN 211 N -1.38 4.05 -0.07 3.54 0.74 -1.26 -1.29 119.66 123.99 3khb s GLN 211 Ca -0.13 0.00 0.05 0.00 0.05 0.00 0.00 55.36 55.34 3khb s GLN 211 Cb -0.04 -3.61 -0.08 0.00 1.10 0.00 0.00 33.01 30.37 3khb s GLN 211 CO 0.05 -0.17 0.01 0.00 -0.55 0.00 0.00 175.29 174.63 3khb n ALA 212 N 4.97 1.82 -1.30 1.58 0.00 -1.26 -4.74 120.51 121.58 3khb n ALA 212 Ca -0.10 -0.46 0.00 0.00 0.00 0.00 0.00 53.44 52.88 3khb n ALA 212 Cb 0.51 0.13 0.00 0.00 0.00 0.00 0.00 19.45 20.09 3khb n ALA 212 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3khb n GLY 213 N 2.64 0.99 0.15 0.00 0.00 -1.26 -4.45 105.19 103.26 3khb n GLY 213 Ca -0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.89 3khb n GLY 213 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49