#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3khb s PRO 10 N 0.00 1.69 0.20 3.44 0.04 -1.26 -4.97 135.00 134.14 3khb s PRO 10 Ca 0.00 1.17 -0.15 0.00 0.04 0.00 0.00 61.00 62.06 3khb s PRO 10 Cb 0.00 -1.83 0.01 0.00 0.04 0.00 0.00 34.50 32.72 3khb s PRO 10 CO 0.00 -2.04 0.47 1.67 0.04 0.00 0.00 177.00 177.14 3khb s TRP 11 N -2.84 0.07 0.23 0.56 -2.14 -0.94 -5.01 118.94 108.86 3khb s TRP 11 Ca 0.63 -0.43 -0.01 0.00 2.66 0.00 0.00 56.10 58.95 3khb s TRP 11 Cb -0.19 0.27 -0.04 0.00 -3.10 0.00 0.00 33.47 30.41 3khb s TRP 11 CO 0.57 -0.90 0.42 1.14 -2.66 0.00 0.00 176.95 175.52 3khb s GLN 12 N -3.92 3.53 -0.30 3.25 1.03 -1.26 0.24 119.66 122.22 3khb s GLN 12 Ca 0.13 -0.32 -0.03 0.00 0.04 0.00 0.00 55.36 55.18 3khb s GLN 12 Cb -0.00 -2.80 0.10 0.00 0.03 0.00 0.00 33.01 30.33 3khb s GLN 12 CO 0.00 0.36 0.13 -2.00 -2.54 0.00 0.00 175.29 171.24 3khb s GLU 13 N -3.47 0.33 0.12 9.60 2.12 0.98 -4.86 118.70 123.52 3khb s GLU 13 Ca 0.39 -0.69 -0.31 0.00 0.36 0.00 0.00 54.97 54.71 3khb s GLU 13 Cb -0.11 -1.36 -0.11 0.00 0.26 0.00 0.00 34.13 32.81 3khb s GLU 13 CO 0.30 -1.02 1.83 -0.35 -0.54 0.00 0.00 175.26 175.48 3khb n PRO 14 N 5.10 2.76 0.00 4.30 -0.04 -1.26 -0.56 135.00 145.30 3khb n PRO 14 Ca -0.04 1.00 0.00 0.00 -0.04 0.00 0.00 63.50 64.42 3khb n PRO 14 Cb 0.42 -2.89 0.00 0.00 -0.04 0.00 0.00 33.50 30.98 3khb n PRO 14 CO 0.00 0.00 0.00 -0.11 -0.04 0.00 0.00 175.50 175.35 3khb n LEU 15 N 5.62 0.30 0.00 1.53 7.94 0.19 -4.90 117.00 127.68 3khb n LEU 15 Ca 0.18 0.03 0.00 0.00 -1.11 0.00 0.00 56.01 55.11 3khb n LEU 15 Cb 0.37 -0.18 0.00 0.00 0.53 0.00 0.00 43.42 44.14 3khb n LEU 15 CO 0.66 -0.18 0.00 0.00 -1.11 0.00 0.00 177.39 176.77 3khb n ALA 16 N -1.73 0.00 -1.91 1.96 0.00 -1.09 -5.00 120.51 112.74 3khb n ALA 16 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 53.44 53.01 3khb n ALA 16 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.42 3khb n ALA 16 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3khb s ALA 17 N -2.00 3.19 -0.47 0.00 0.00 -1.26 -1.38 121.76 119.84 3khb s ALA 17 Ca 0.00 0.69 0.00 0.00 0.00 0.00 0.00 51.96 52.65 3khb s ALA 17 Cb 0.00 -3.91 0.00 0.00 0.00 0.00 0.00 23.12 19.21 3khb s ALA 17 CO 0.00 -2.10 0.00 0.41 0.00 0.00 0.00 175.76 174.07 3khb n GLY 18 N 4.92 0.72 2.96 0.00 0.00 -1.26 -2.10 105.19 110.42 3khb n GLY 18 Ca 0.22 -0.83 -0.19 0.00 0.00 0.00 0.00 46.02 45.21 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 -2.16 0.69 0.02 4.61 0.00 -0.48 -1.57 121.76 122.87 3khb s ALA 19 Ca 0.00 -0.21 -0.19 0.00 0.00 0.00 0.00 51.96 51.56 3khb s ALA 19 Cb 0.00 -0.29 0.04 0.00 0.00 0.00 0.00 23.12 22.86 3khb s ALA 19 CO 0.00 0.09 0.41 0.54 0.00 0.00 0.00 175.76 176.80 3khb s VAL 20 N 0.33 0.05 -0.32 0.00 0.11 -0.88 -0.64 120.40 119.04 3khb s VAL 20 Ca -0.04 -0.42 -0.09 0.00 -2.93 0.00 0.00 61.98 58.50 3khb s VAL 20 Cb -0.09 -0.86 0.01 0.00 -1.53 0.00 0.00 36.38 33.91 3khb s VAL 20 CO 0.00 -0.23 0.14 -0.63 -3.33 0.00 0.00 175.10 171.05 3khb s ILE 21 N -1.98 4.33 -1.30 7.04 1.01 0.28 -2.33 121.20 128.24 3khb s ILE 21 Ca -0.08 -0.67 -0.14 0.00 0.00 0.00 0.00 60.65 59.75 3khb s ILE 21 Cb -0.02 -3.29 0.11 0.00 0.01 0.00 0.00 42.46 39.28 3khb s ILE 21 CO 0.01 -0.02 1.76 0.18 0.00 0.00 0.00 174.94 176.87 3khb n LEU 22 N 4.94 5.67 -4.61 2.97 4.77 0.19 -0.01 117.00 130.91 3khb n LEU 22 Ca -0.13 -4.25 -0.50 0.00 -0.03 0.00 0.00 56.01 51.09 3khb n LEU 22 Cb 0.48 -1.65 -0.05 0.00 -2.33 0.00 0.00 43.42 39.87 3khb n LEU 22 CO 0.34 0.71 0.98 0.54 -1.33 0.00 0.00 177.39 178.62 3khb n ARG 23 N 6.35 1.45 -1.15 3.23 5.12 0.14 -1.97 116.66 129.82 3khb n ARG 23 Ca 0.44 0.52 -0.05 0.00 -1.93 0.00 0.00 57.85 56.83 3khb n ARG 23 Cb 0.42 -2.19 -0.02 0.00 -1.16 0.00 0.00 32.46 29.51 3khb n ARG 23 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 3khb n ARG 24 N 2.72 -1.69 -0.20 5.56 3.00 -1.21 -2.23 116.66 122.61 3khb n ARG 24 Ca 0.18 0.65 0.15 0.00 -0.01 0.00 0.00 57.85 58.81 3khb n ARG 24 Cb 0.22 -5.00 0.47 0.00 0.00 0.00 0.00 32.46 28.16 3khb n ARG 24 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.63 177.98 3khb h PHE 25 N 0.00 0.58 0.00 -1.55 3.57 -0.46 -2.96 116.94 116.12 3khb h PHE 25 Ca -0.10 0.02 -0.19 0.00 3.53 0.00 0.00 57.97 61.22 3khb h PHE 25 Cb 1.00 -0.18 -0.03 0.00 2.79 0.00 0.00 35.95 39.52 3khb h PHE 25 CO 0.56 0.21 -1.73 0.00 -2.23 0.00 0.00 178.31 175.12 3khb n ALA 26 N -2.50 1.97 -0.19 2.41 0.00 0.18 -4.61 120.51 117.76 3khb n ALA 26 Ca 0.16 -0.72 -0.05 0.00 0.00 0.00 0.00 53.44 52.83 3khb n ALA 26 Cb 0.53 -0.75 -0.04 0.00 0.00 0.00 0.00 19.45 19.19 3khb n ALA 26 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 3khb n PHE 27 N -2.76 -0.20 0.74 0.00 7.35 -1.12 -0.41 117.46 121.06 3khb n PHE 27 Ca -0.14 0.56 0.00 0.00 -0.76 0.00 0.00 57.45 57.11 3khb n PHE 27 Cb 0.87 -0.48 0.00 0.00 0.35 0.00 0.00 39.48 40.22 3khb n PHE 27 CO 0.00 0.00 0.00 0.09 -0.76 0.00 0.00 176.76 176.09 3khb n ASN 28 N -4.17 1.66 -0.04 -2.13 3.02 -1.26 -1.81 115.26 110.52 3khb n ASN 28 Ca 0.01 -1.47 0.00 0.00 -0.03 0.00 0.00 54.58 53.09 3khb n ASN 28 Cb 0.12 -0.37 0.00 0.00 -0.61 0.00 0.00 39.78 38.92 3khb n ASN 28 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3khb n ALA 29 N 0.44 1.09 -0.09 5.41 0.00 0.45 -4.99 120.51 122.82 3khb n ALA 29 Ca 0.00 -0.15 -0.13 0.00 0.00 0.00 0.00 53.44 53.16 3khb n ALA 29 Cb 0.30 -0.01 -0.05 0.00 0.00 0.00 0.00 19.45 19.69 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 0.00 0.39 -0.58 0.00 0.00 -0.54 -3.16 119.26 115.36 3khb h ALA 30 Ca 0.00 -0.38 0.09 0.00 0.00 0.00 0.00 54.91 54.62 3khb h ALA 30 Cb 1.01 -0.08 -0.07 0.00 0.00 0.00 0.00 17.79 18.64 3khb h ALA 30 CO 0.00 0.37 0.20 0.93 0.00 0.00 0.00 179.25 180.75 3khb h GLU 31 N 0.36 0.36 -0.74 0.00 5.08 -1.90 -1.52 114.58 116.23 3khb h GLU 31 Ca 0.04 -0.02 -0.03 0.00 -1.00 0.00 0.00 59.36 58.35 3khb h GLU 31 Cb 0.80 -0.08 -0.03 0.00 0.50 0.00 0.00 28.75 29.94 3khb h GLU 31 CO 0.06 0.24 0.34 0.37 -1.00 0.00 0.00 179.01 179.03 3khb h GLN 32 N 0.37 1.07 0.05 2.33 5.75 -1.98 -1.88 115.11 120.83 3khb h GLN 32 Ca 0.29 -0.17 0.02 0.00 -0.15 0.00 0.00 58.65 58.65 3khb h GLN 32 Cb 0.37 -0.19 -0.03 0.00 1.07 0.00 0.00 27.48 28.70 3khb h GLN 32 CO -0.31 0.85 -0.18 -0.07 -2.65 0.00 0.00 178.83 176.46 3khb h LEU 33 N 1.04 -0.52 -1.22 -2.39 3.38 -1.27 -2.26 115.31 112.06 3khb h LEU 33 Ca 0.25 0.07 -0.05 0.00 0.09 0.00 0.00 57.88 58.24 3khb h LEU 33 Cb 0.14 0.21 -0.02 0.00 0.09 0.00 0.00 40.66 41.08 3khb h LEU 33 CO -0.03 -0.26 -0.00 0.40 0.09 0.00 0.00 178.44 178.64 3khb h ILE 34 N -0.33 1.20 -0.24 1.22 2.04 -1.26 0.04 117.51 120.18 3khb h ILE 34 Ca 0.04 -0.79 0.04 0.00 1.00 0.00 0.00 64.86 65.15 3khb h ILE 34 Cb 0.37 0.94 -0.04 0.00 -0.74 0.00 0.00 36.82 37.36 3khb h ILE 34 CO -0.14 0.27 0.02 -0.09 0.00 0.00 0.00 178.15 178.21 3khb h ARG 35 N 0.51 0.09 -0.01 2.37 2.43 -0.93 -2.56 114.38 116.28 3khb h ARG 35 Ca 0.11 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.27 3khb h ARG 35 Cb 0.33 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 29.86 3khb h ARG 35 CO 0.01 0.06 -0.13 -0.40 -1.51 0.00 0.00 179.97 178.00 3khb n ASP 36 N -5.13 1.24 -0.12 -3.80 5.68 -0.89 -2.54 116.55 110.99 3khb n ASP 36 Ca -0.01 -1.17 -0.11 0.00 -0.50 0.00 0.00 54.79 52.99 3khb n ASP 36 Cb 0.12 0.06 -0.02 0.00 -1.14 0.00 0.00 41.12 40.14 3khb n ASP 36 CO 0.00 0.00 0.00 0.40 -1.33 0.00 0.00 177.20 176.27 3khb h ILE 37 N 1.74 1.26 -0.25 2.12 2.04 -0.71 -0.30 117.51 123.41 3khb h ILE 37 Ca 0.00 -1.02 -0.04 0.00 1.00 0.00 0.00 64.86 64.80 3khb h ILE 37 Cb 0.50 1.23 -0.01 0.00 -0.74 0.00 0.00 36.82 37.80 3khb h ILE 37 CO 0.00 0.34 -0.02 0.78 0.00 0.00 0.00 178.15 179.25 3khb h ASN 38 N 0.43 0.34 -0.29 1.72 -0.26 -1.31 0.21 115.58 116.42 3khb h ASN 38 Ca 0.10 -0.05 -0.15 0.00 -0.56 0.00 0.00 56.30 55.63 3khb h ASN 38 Cb 0.49 -0.09 -0.00 0.00 -1.06 0.00 0.00 38.32 37.66 3khb h ASN 38 CO 0.02 0.42 -0.40 -0.78 -1.06 0.00 0.00 177.43 175.62 3khb h ASP 39 N 0.36 0.86 0.18 5.81 -0.00 -1.33 0.68 116.42 122.98 3khb h ASP 39 Ca 0.08 -0.50 -0.01 0.00 -0.00 0.00 0.00 57.03 56.60 3khb h ASP 39 Cb 0.27 -0.25 0.00 0.00 -0.00 0.00 0.00 39.33 39.36 3khb h ASP 39 CO 0.01 1.20 -0.09 0.58 -0.00 0.00 0.00 179.24 180.94 3khb h VAL 40 N 0.55 0.92 0.00 2.25 2.07 -0.85 -3.10 116.25 118.08 3khb h VAL 40 Ca 0.03 -0.51 -0.00 0.00 0.82 0.00 0.00 66.70 67.03 3khb h VAL 40 Cb 1.00 1.22 -0.00 0.00 -1.52 0.00 0.00 31.29 31.99 3khb h VAL 40 CO 0.09 0.12 -0.02 0.00 0.02 0.00 0.00 177.57 177.78 3khb h ALA 41 N 0.26 1.50 -0.64 1.67 0.00 -0.96 0.12 119.26 121.21 3khb h ALA 41 Ca -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 54.91 54.87 3khb h ALA 41 Cb 0.38 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.14 3khb h ALA 41 CO 0.04 0.02 0.42 0.66 0.00 0.00 0.00 179.25 180.40 3khb h SER 42 N 0.00 0.74 0.04 0.00 4.64 -0.78 -2.64 113.55 115.55 3khb h SER 42 Ca -0.00 -0.02 -0.12 0.00 -0.47 0.00 0.00 61.79 61.18 3khb h SER 42 Cb 0.05 -0.19 -0.01 0.00 -0.31 0.00 0.00 62.40 61.95 3khb h SER 42 CO 0.00 0.54 -0.59 -0.61 -0.87 0.00 0.00 176.83 175.30 3khb h GLN 43 N 0.87 0.08 -3.55 4.77 4.15 -1.32 -3.42 115.11 116.68 3khb h GLN 43 Ca 0.24 -0.13 -0.69 0.00 0.77 0.00 0.00 58.65 58.84 3khb h GLN 43 Cb -0.09 0.05 -0.36 0.00 0.21 0.00 0.00 27.48 27.28 3khb h GLN 43 CO -0.05 1.06 -0.40 -1.12 -1.93 0.00 0.00 178.83 176.39 3khb s SER 44 N -6.58 5.11 0.53 -0.69 0.01 -0.07 -4.92 113.70 107.08 3khb s SER 44 Ca -0.21 -2.89 -0.22 0.00 1.31 0.00 0.00 55.95 53.94 3khb s SER 44 Cb 0.01 -1.82 -0.06 0.00 0.21 0.00 0.00 66.02 64.35 3khb s SER 44 CO 0.70 -0.35 1.19 -2.65 0.41 0.00 0.00 173.24 172.55 3khb n PRO 45 N 3.41 1.46 -1.68 12.44 -0.02 -1.00 -4.11 135.00 145.50 3khb n PRO 45 Ca 0.08 0.54 -0.44 0.00 -2.02 0.00 0.00 63.50 61.65 3khb n PRO 45 Cb 0.37 -2.37 -0.04 0.00 -0.02 0.00 0.00 33.50 31.45 3khb n PRO 45 CO 0.00 0.00 0.00 1.19 1.98 0.00 0.00 175.50 178.67 3khb n PHE 46 N -1.04 2.48 -4.35 6.00 3.01 -1.26 -4.82 117.46 117.48 3khb n PHE 46 Ca 0.11 -0.16 -0.21 0.00 1.01 0.00 0.00 57.45 58.20 3khb n PHE 46 Cb 0.44 -2.72 -0.11 0.00 -0.01 0.00 0.00 39.48 37.08 3khb n PHE 46 CO 0.00 0.00 0.00 -0.98 1.01 0.00 0.00 176.76 176.79 3khb s ARG 47 N 3.54 1.32 -0.40 -1.08 3.03 -0.70 -4.85 118.95 119.81 3khb s ARG 47 Ca 0.87 -1.47 -0.13 0.00 2.03 0.00 0.00 55.73 57.02 3khb s ARG 47 Cb -0.54 -1.32 0.02 0.00 -1.03 0.00 0.00 34.95 32.08 3khb s ARG 47 CO 0.43 0.26 0.27 -1.14 -1.13 0.00 0.00 175.30 173.98 3khb s GLN 48 N -3.03 2.91 0.67 3.89 0.74 -1.26 -0.32 119.66 123.26 3khb s GLN 48 Ca 0.18 -1.05 -0.16 0.00 0.05 0.00 0.00 55.36 54.39 3khb s GLN 48 Cb -0.05 -3.89 0.01 0.00 1.10 0.00 0.00 33.01 30.18 3khb s GLN 48 CO 0.07 -0.73 1.16 -1.64 -0.55 0.00 0.00 175.29 173.60 3khb s MET 49 N 1.63 2.60 -0.16 1.67 -1.94 -1.26 -4.77 119.30 117.07 3khb s MET 49 Ca 0.04 1.62 0.02 0.00 -1.71 0.00 0.00 55.69 55.65 3khb s MET 49 Cb -0.19 -1.90 0.01 0.00 2.01 0.00 0.00 34.83 34.76 3khb s MET 49 CO 0.09 -1.45 -0.20 0.08 -0.01 0.00 0.00 175.02 173.52 3khb s VAL 50 N -2.04 2.13 0.66 -6.03 1.01 -1.26 -0.06 120.40 114.80 3khb s VAL 50 Ca 0.72 -0.94 -0.17 0.00 0.00 0.00 0.00 61.98 61.59 3khb s VAL 50 Cb -0.26 -1.87 -0.00 0.00 0.00 0.00 0.00 36.38 34.25 3khb s VAL 50 CO 0.41 0.54 1.23 0.42 0.00 0.00 0.00 175.10 177.70 3khb s THR 51 N 1.03 2.34 -0.34 3.92 -4.23 0.88 -4.84 115.64 114.41 3khb s THR 51 Ca -0.01 0.19 0.15 0.00 -1.18 0.00 0.00 61.69 60.84 3khb s THR 51 Cb -0.14 -2.96 0.15 0.00 1.34 0.00 0.00 72.50 70.89 3khb s THR 51 CO -0.07 -0.06 1.44 -2.65 -0.54 0.00 0.00 174.62 172.74 3khb n PRO 52 N -2.10 0.10 0.19 3.99 -0.02 -1.26 0.37 135.00 136.26 3khb n PRO 52 Ca 0.14 0.59 0.13 0.00 -2.02 0.00 0.00 63.50 62.34 3khb n PRO 52 Cb 0.49 -1.88 0.37 0.00 -0.02 0.00 0.00 33.50 32.46 3khb n PRO 52 CO 0.00 0.00 0.00 0.78 1.98 0.00 0.00 175.50 178.26 3khb h GLY 53 N 0.00 0.00 0.00 -1.23 0.00 -1.94 -3.48 103.07 96.42 3khb h GLY 53 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 3khb h GLY 53 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.15 3khb n GLY 54 N 0.84 1.10 3.71 4.60 0.00 0.16 -5.09 105.19 110.51 3khb n GLY 54 Ca 0.04 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.64 3khb n GLY 54 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3khb s TYR 55 N -2.08 3.51 -0.06 1.61 1.51 -1.25 -4.75 117.35 115.83 3khb s TYR 55 Ca 0.00 1.43 -0.30 0.00 -1.01 0.00 0.00 57.07 57.19 3khb s TYR 55 Cb 0.00 -3.33 -0.02 0.00 -0.11 0.00 0.00 41.96 38.49 3khb s TYR 55 CO 0.00 -0.90 1.09 0.99 -1.11 0.00 0.00 175.55 175.62 3khb s THR 56 N 0.96 4.54 0.41 -0.71 2.01 -1.26 -0.09 115.64 121.51 3khb s THR 56 Ca 0.56 1.83 -0.24 0.00 0.31 0.00 0.00 61.69 64.15 3khb s THR 56 Cb -0.27 -4.18 -0.08 0.00 0.01 0.00 0.00 72.50 67.98 3khb s THR 56 CO 0.29 0.03 1.14 -0.04 -0.69 0.00 0.00 174.62 175.35 3khb s MET 57 N 1.90 4.00 0.11 4.92 -1.94 0.91 -4.97 119.30 124.23 3khb s MET 57 Ca 0.52 1.75 -0.13 0.00 -1.71 0.00 0.00 55.69 56.12 3khb s MET 57 Cb -0.22 -2.58 -0.10 0.00 2.01 0.00 0.00 34.83 33.95 3khb s MET 57 CO 0.21 -0.34 1.39 0.66 -0.01 0.00 0.00 175.02 176.93 3khb h SER 58 N 2.45 0.88 -2.55 3.03 4.64 -1.89 -3.41 113.55 116.71 3khb h SER 58 Ca -0.49 -0.53 -0.55 0.00 -0.47 0.00 0.00 61.79 59.76 3khb h SER 58 Cb 1.23 -0.25 -0.00 0.00 -0.31 0.00 0.00 62.40 63.07 3khb h SER 58 CO 0.62 1.24 1.13 -0.69 -0.87 0.00 0.00 176.83 178.26 3khb s VAL 59 N -4.14 3.45 0.16 0.95 1.01 -1.26 -4.89 120.40 115.68 3khb s VAL 59 Ca -0.11 0.54 -0.30 0.00 0.00 0.00 0.00 61.98 62.11 3khb s VAL 59 Cb 0.09 -3.36 -0.07 0.00 0.00 0.00 0.00 36.38 33.04 3khb s VAL 59 CO 0.87 -0.06 0.93 0.00 0.00 0.00 0.00 175.10 176.84 3khb s ALA 60 N 4.34 3.30 0.09 5.51 0.00 -0.83 -4.45 121.76 129.72 3khb s ALA 60 Ca 0.77 0.57 0.04 0.00 0.00 0.00 0.00 51.96 53.34 3khb s ALA 60 Cb -0.35 -3.22 -0.03 0.00 0.00 0.00 0.00 23.12 19.52 3khb s ALA 60 CO 0.32 0.09 -0.11 -1.64 0.00 0.00 0.00 175.76 174.42 3khb s MET 61 N -0.54 0.85 0.26 0.00 1.00 0.57 0.04 119.30 121.47 3khb s MET 61 Ca 0.44 -1.12 -0.13 0.00 0.00 0.00 0.00 55.69 54.87 3khb s MET 61 Cb -0.24 -0.61 -0.00 0.00 0.00 0.00 0.00 34.83 33.98 3khb s MET 61 CO 0.30 0.10 0.51 -0.08 0.00 0.00 0.00 175.02 175.86 3khb s THR 62 N -2.20 0.00 0.21 2.05 -1.32 -0.08 -1.72 115.64 112.57 3khb s THR 62 Ca 0.04 -1.36 0.02 0.00 -1.21 0.00 0.00 61.69 59.19 3khb s THR 62 Cb -0.04 -2.21 -0.05 0.00 -1.51 0.00 0.00 72.50 68.69 3khb s THR 62 CO 0.01 0.00 0.01 0.20 -2.21 0.00 0.00 174.62 172.63 3khb s ASN 63 N -3.02 1.44 0.17 8.08 0.01 -1.26 0.48 114.94 120.85 3khb s ASN 63 Ca 0.21 -1.22 -0.18 0.00 -0.71 0.00 0.00 52.86 50.97 3khb s ASN 63 Cb -0.01 0.08 0.04 0.00 0.41 0.00 0.00 41.25 41.76 3khb s ASN 63 CO 0.09 -0.57 0.51 0.00 -1.51 0.00 0.00 177.10 175.63 3khb n GLY 65 N -0.32 -3.33 0.40 0.00 0.00 -0.01 -1.93 105.19 100.00 3khb n GLY 65 Ca -0.12 -1.83 -0.14 0.00 0.00 0.00 0.00 46.02 43.93 3khb n GLY 65 CO 0.00 0.00 0.00 0.84 0.00 0.00 0.00 173.32 174.16 3khb h HIS 66 N 0.00 -1.26 -3.15 1.61 -0.00 -1.49 -3.43 115.15 107.44 3khb h HIS 66 Ca 0.00 0.03 -0.67 0.00 -0.00 0.00 0.00 60.37 59.73 3khb h HIS 66 Cb 0.00 0.53 -0.13 0.00 -0.00 0.00 0.00 27.41 27.81 3khb h HIS 66 CO 0.00 -0.50 -0.58 -0.51 -0.00 0.00 0.00 177.93 176.34 3khb s LEU 67 N -9.25 3.79 -0.05 0.26 1.43 -0.78 -4.23 118.68 109.84 3khb s LEU 67 Ca -0.14 0.21 0.04 0.00 -1.03 0.00 0.00 54.13 53.22 3khb s LEU 67 Cb 0.05 -1.89 -0.00 0.00 0.03 0.00 0.00 46.19 44.38 3khb s LEU 67 CO 0.50 0.36 -0.18 -0.83 0.23 0.00 0.00 176.35 176.43 3khb s GLY 68 N -0.79 1.00 -0.17 -3.19 0.00 0.33 -3.99 107.32 100.51 3khb s GLY 68 Ca 0.12 -0.73 -0.29 0.00 0.00 0.00 0.00 44.72 43.82 3khb s GLY 68 CO 0.03 -0.32 1.18 0.86 0.00 0.00 0.00 173.10 174.84 3khb s TRP 69 N 0.13 3.05 0.01 1.90 -0.00 -1.26 -0.88 118.94 121.90 3khb s TRP 69 Ca -0.07 1.19 0.01 0.00 -0.00 0.00 0.00 56.10 57.22 3khb s TRP 69 Cb -0.13 -3.41 -0.01 0.00 -0.00 0.00 0.00 33.47 29.92 3khb s TRP 69 CO 0.03 -1.25 -0.03 -0.08 -0.00 0.00 0.00 176.95 175.63 3khb s THR 70 N 3.20 0.17 0.05 5.86 -1.32 -0.94 -4.94 115.64 117.72 3khb s THR 70 Ca 0.52 -0.43 -0.27 0.00 -1.21 0.00 0.00 61.69 60.29 3khb s THR 70 Cb -0.20 -0.22 -0.05 0.00 -1.51 0.00 0.00 72.50 70.52 3khb s THR 70 CO 0.13 -0.17 0.85 0.42 -2.21 0.00 0.00 174.62 173.65 3khb s THR 71 N -0.61 4.70 0.39 5.08 -4.23 -1.26 -1.28 115.64 118.43 3khb s THR 71 Ca -0.05 1.82 0.08 0.00 -1.18 0.00 0.00 61.69 62.35 3khb s THR 71 Cb -0.04 -4.21 -0.04 0.00 1.34 0.00 0.00 72.50 69.55 3khb s THR 71 CO -0.00 0.31 0.21 -2.28 -0.54 0.00 0.00 174.62 172.31 3khb s HIS 72 N 0.19 2.66 0.24 3.99 5.04 0.15 -4.93 115.29 122.63 3khb s HIS 72 Ca 0.43 -0.50 -0.07 0.00 -1.54 0.00 0.00 55.06 53.39 3khb s HIS 72 Cb -0.21 -1.90 0.28 0.00 0.04 0.00 0.00 32.58 30.79 3khb s HIS 72 CO 0.25 0.17 1.88 -0.09 -2.34 0.00 0.00 174.74 174.62 3khb h ARG 73 N 1.39 1.04 0.12 2.88 2.43 -1.97 -2.98 114.38 117.29 3khb h ARG 73 Ca -0.43 -0.06 -0.01 0.00 -0.81 0.00 0.00 59.98 58.67 3khb h ARG 73 Cb 1.26 -0.24 0.00 0.00 -0.42 0.00 0.00 29.97 30.57 3khb h ARG 73 CO 0.65 0.69 -0.06 1.96 -1.51 0.00 0.00 179.97 181.70 3khb h GLN 74 N 1.07 -0.16 0.00 0.20 1.08 -1.98 -3.45 115.11 111.88 3khb h GLN 74 Ca 0.35 0.01 0.00 0.00 -1.45 0.00 0.00 58.65 57.56 3khb h GLN 74 Cb 0.04 0.04 0.00 0.00 -0.05 0.00 0.00 27.48 27.50 3khb h GLN 74 CO -0.13 -0.09 0.00 0.41 -0.95 0.00 0.00 178.83 178.07 3khb n GLY 75 N -1.12 -1.62 3.09 3.46 0.00 -1.13 -5.02 105.19 102.85 3khb n GLY 75 Ca -0.08 0.72 -0.13 0.00 0.00 0.00 0.00 46.02 46.53 3khb n GLY 75 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3khb s TYR 76 N 0.00 -0.23 -0.10 1.61 2.02 -1.26 0.32 117.35 119.71 3khb s TYR 76 Ca 0.00 0.56 -0.16 0.00 -0.37 0.00 0.00 57.07 57.10 3khb s TYR 76 Cb 0.00 0.08 0.04 0.00 -0.40 0.00 0.00 41.96 41.68 3khb s TYR 76 CO 0.00 -0.11 0.41 -0.48 -1.57 0.00 0.00 175.55 173.79 3khb s LEU 77 N 0.10 0.45 -0.35 -1.29 2.34 -0.40 -4.90 118.68 114.63 3khb s LEU 77 Ca -0.00 0.56 -0.29 0.00 0.06 0.00 0.00 54.13 54.46 3khb s LEU 77 Cb -0.02 1.49 0.02 0.00 -0.56 0.00 0.00 46.19 47.12 3khb s LEU 77 CO 0.00 -0.30 1.09 -0.31 -1.06 0.00 0.00 176.35 175.77 3khb s TYR 78 N -0.47 3.09 -0.01 3.48 1.51 -1.26 -2.22 117.35 121.46 3khb s TYR 78 Ca -0.06 1.11 0.05 0.00 -1.01 0.00 0.00 57.07 57.17 3khb s TYR 78 Cb -0.03 -3.82 -0.03 0.00 -0.11 0.00 0.00 41.96 37.97 3khb s TYR 78 CO 0.03 -0.86 -0.16 0.45 -1.11 0.00 0.00 175.55 173.90 3khb s SER 79 N 1.80 3.90 0.13 2.29 0.15 -0.06 -4.80 113.70 117.11 3khb s SER 79 Ca 0.46 -0.29 0.27 0.00 0.70 0.00 0.00 55.95 57.08 3khb s SER 79 Cb -0.11 -0.74 0.97 0.00 -1.71 0.00 0.00 66.02 64.43 3khb s SER 79 CO 0.18 0.31 1.82 -2.65 1.20 0.00 0.00 173.24 174.10 3khb n PRO 80 N 2.03 0.16 -4.22 5.44 -0.02 -1.26 -0.51 135.00 136.61 3khb n PRO 80 Ca -0.17 0.15 -0.33 0.00 -2.02 0.00 0.00 63.50 61.13 3khb n PRO 80 Cb 0.52 -1.69 -0.08 0.00 -0.02 0.00 0.00 33.50 32.23 3khb n PRO 80 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 3khb s ILE 81 N -3.07 4.37 -0.17 4.25 1.09 -1.26 -2.87 121.20 123.54 3khb s ILE 81 Ca 0.12 -0.52 -0.24 0.00 -1.10 0.00 0.00 60.65 58.90 3khb s ILE 81 Cb 0.15 -2.96 -0.02 0.00 -1.06 0.00 0.00 42.46 38.56 3khb s ILE 81 CO 0.55 0.38 0.79 -0.62 -0.10 0.00 0.00 174.94 175.94 3khb s ASP 82 N -1.60 6.90 0.37 3.58 2.15 -0.04 -4.83 116.67 123.20 3khb s ASP 82 Ca 0.20 1.11 0.08 0.00 0.43 0.00 0.00 52.55 54.37 3khb s ASP 82 Cb -0.12 -2.43 0.73 0.00 -0.30 0.00 0.00 42.92 40.80 3khb s ASP 82 CO 0.11 -0.37 1.91 -0.65 -0.17 0.00 0.00 175.17 176.00 3khb h PRO 83 N 7.36 0.36 -0.01 4.34 0.11 -1.96 0.84 132.00 143.04 3khb h PRO 83 Ca -0.30 -0.07 -0.20 0.00 0.11 0.00 0.00 66.00 65.54 3khb h PRO 83 Cb 1.13 -0.05 -0.01 0.00 0.11 0.00 0.00 31.00 32.19 3khb h PRO 83 CO 0.82 0.43 -0.87 0.37 -0.21 0.00 0.00 178.00 178.55 3khb h GLN 84 N 0.34 0.31 0.00 1.05 4.15 -1.95 -3.25 115.11 115.77 3khb h GLN 84 Ca 0.07 -0.32 0.00 0.00 0.77 0.00 0.00 58.65 59.18 3khb h GLN 84 Cb 0.32 0.09 0.00 0.00 0.21 0.00 0.00 27.48 28.10 3khb h GLN 84 CO 0.01 1.01 -1.51 0.25 -1.93 0.00 0.00 178.83 176.66 3khb n THR 85 N -3.73 0.07 -2.09 2.39 -2.24 -1.16 -4.97 114.28 102.55 3khb n THR 85 Ca -0.05 -0.34 -0.16 0.00 -2.27 0.00 0.00 64.05 61.23 3khb n THR 85 Cb 0.79 0.25 -0.03 0.00 -2.10 0.00 0.00 70.33 69.25 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 -2.05 -4.64 -4.11 3.42 3.02 0.29 -4.97 115.26 106.22 3khb n ASN 86 Ca -0.01 0.20 -0.10 0.00 -0.03 0.00 0.00 54.58 54.65 3khb n ASN 86 Cb 0.49 -4.00 -0.10 0.00 -0.61 0.00 0.00 39.78 35.55 3khb n ASN 86 CO 0.00 0.00 0.00 -0.54 -2.62 0.00 0.00 177.26 174.10 3khb s LYS 87 N -4.46 0.66 0.53 3.52 3.01 -1.17 -4.89 119.74 116.94 3khb s LYS 87 Ca 0.00 -1.13 -0.21 0.00 -1.01 0.00 0.00 55.97 53.62 3khb s LYS 87 Cb 0.00 -0.06 -0.07 0.00 -1.01 0.00 0.00 37.83 36.70 3khb s LYS 87 CO 0.00 -0.04 1.07 -0.35 0.51 0.00 0.00 175.35 176.54 3khb n PRO 88 N 0.42 1.23 -0.85 -1.68 -0.04 -1.26 -0.86 135.00 131.96 3khb n PRO 88 Ca -0.16 0.46 -0.33 0.00 -0.04 0.00 0.00 63.50 63.43 3khb n PRO 88 Cb 0.59 -2.23 0.13 0.00 -0.04 0.00 0.00 33.50 31.96 3khb n PRO 88 CO 0.00 0.00 0.00 0.91 -0.04 0.00 0.00 175.50 176.37 3khb n TRP 89 N -1.19 -0.16 -1.73 0.54 7.02 -1.14 -4.71 117.44 116.08 3khb n TRP 89 Ca 0.11 0.33 -0.38 0.00 -1.02 0.00 0.00 57.50 56.54 3khb n TRP 89 Cb 0.44 -1.92 0.05 0.00 -2.42 0.00 0.00 31.31 27.46 3khb n TRP 89 CO 0.00 0.00 0.00 -2.30 -2.02 0.00 0.00 177.69 173.37 3khb n PRO 90 N -2.75 1.42 -1.12 -0.99 -0.02 -1.26 -4.73 135.00 125.54 3khb n PRO 90 Ca 0.10 0.53 -0.35 0.00 -2.02 0.00 0.00 63.50 61.77 3khb n PRO 90 Cb 0.52 -2.52 0.10 0.00 -0.02 0.00 0.00 33.50 31.58 3khb n PRO 90 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3khb n ALA 91 N -1.40 -1.36 -2.06 3.55 0.00 -1.26 -0.83 120.51 117.15 3khb n ALA 91 Ca 0.13 -0.35 -0.43 0.00 0.00 0.00 0.00 53.44 52.79 3khb n ALA 91 Cb 0.46 -1.94 -0.03 0.00 0.00 0.00 0.00 19.45 17.94 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 -3.30 3.37 0.47 0.00 1.75 -1.26 -4.18 119.30 116.15 3khb s MET 92 Ca 0.66 1.34 -0.24 0.00 -1.25 0.00 0.00 55.69 56.20 3khb s MET 92 Cb -0.30 -4.17 -0.08 0.00 2.84 0.00 0.00 34.83 33.12 3khb s MET 92 CO 0.58 -1.81 1.23 -2.30 -0.65 0.00 0.00 175.02 172.07 3khb n PRO 93 N 8.37 1.71 -0.14 4.11 -0.02 -1.26 -4.80 135.00 142.98 3khb n PRO 93 Ca 0.22 0.61 -0.11 0.00 -2.02 0.00 0.00 63.50 62.21 3khb n PRO 93 Cb 0.47 -2.36 -0.01 0.00 -0.02 0.00 0.00 33.50 31.57 3khb n PRO 93 CO 0.00 0.00 0.00 0.37 1.98 0.00 0.00 175.50 177.85 3khb h GLN 94 N 1.72 0.73 -0.09 -0.52 5.75 -1.98 0.33 115.11 121.04 3khb h GLN 94 Ca -0.48 -0.25 -0.01 0.00 -0.15 0.00 0.00 58.65 57.76 3khb h GLN 94 Cb 1.31 -0.06 -0.01 0.00 1.07 0.00 0.00 27.48 29.80 3khb h GLN 94 CO 0.58 0.84 0.01 0.66 -2.65 0.00 0.00 178.83 178.27 3khb h SER 95 N 0.55 0.11 0.32 -0.69 4.64 -1.95 0.11 113.55 116.64 3khb h SER 95 Ca 0.11 -0.01 -0.02 0.00 -0.47 0.00 0.00 61.79 61.41 3khb h SER 95 Cb 0.53 -0.03 0.00 0.00 -0.31 0.00 0.00 62.40 62.60 3khb h SER 95 CO 0.03 0.13 -0.15 -0.26 -0.87 0.00 0.00 176.83 175.71 3khb h PHE 96 N 0.13 -0.39 -0.84 4.77 -1.00 -1.82 -2.91 116.94 114.88 3khb h PHE 96 Ca 0.03 -0.01 0.02 0.00 2.81 0.00 0.00 57.97 60.82 3khb h PHE 96 Cb 0.07 0.13 -0.05 0.00 3.61 0.00 0.00 35.95 39.72 3khb h PHE 96 CO 0.00 -0.11 0.55 1.25 -1.61 0.00 0.00 178.31 178.39 3khb h HIS 97 N -1.03 1.04 0.07 -0.55 2.76 -0.74 -2.21 115.15 114.50 3khb h HIS 97 Ca -0.04 0.03 -0.00 0.00 -2.20 0.00 0.00 60.37 58.15 3khb h HIS 97 Cb 0.46 -0.35 0.00 0.00 1.55 0.00 0.00 27.41 29.07 3khb h HIS 97 CO 0.03 0.63 -0.03 -0.91 -1.30 0.00 0.00 177.93 176.35 3khb h ASN 98 N 1.11 -0.08 -0.52 3.26 -0.26 -0.93 -2.40 115.58 115.76 3khb h ASN 98 Ca 0.32 -0.36 0.07 0.00 -0.56 0.00 0.00 56.30 55.77 3khb h ASN 98 Cb -0.07 0.02 -0.06 0.00 -1.06 0.00 0.00 38.32 37.15 3khb h ASN 98 CO -0.09 0.33 0.18 0.25 -1.06 0.00 0.00 177.43 177.05 3khb h LEU 99 N -0.51 0.18 -0.39 1.61 6.46 -1.46 -2.21 115.31 118.99 3khb h LEU 99 Ca -0.01 0.06 0.01 0.00 -0.12 0.00 0.00 57.88 57.83 3khb h LEU 99 Cb 0.44 0.05 -0.02 0.00 -0.73 0.00 0.00 40.66 40.39 3khb h LEU 99 CO 0.02 0.13 0.23 0.00 -0.62 0.00 0.00 178.44 178.19 3khb h GLN 101 N 0.47 0.05 -0.16 0.00 5.75 -1.07 0.19 115.11 120.34 3khb h GLN 101 Ca 0.15 -0.00 -0.01 0.00 -0.15 0.00 0.00 58.65 58.64 3khb h GLN 101 Cb -0.00 -0.01 -0.01 0.00 1.07 0.00 0.00 27.48 28.53 3khb h GLN 101 CO -0.07 0.03 0.08 0.00 -2.65 0.00 0.00 178.83 176.23 3khb h ARG 102 N 0.05 0.23 -0.77 1.69 3.08 -1.13 -1.93 114.38 115.60 3khb h ARG 102 Ca 0.11 -0.03 -0.04 0.00 0.07 0.00 0.00 59.98 60.09 3khb h ARG 102 Cb 0.15 -0.04 -0.03 0.00 0.08 0.00 0.00 29.97 30.13 3khb h ARG 102 CO -0.20 0.27 0.33 0.00 -1.07 0.00 0.00 179.97 179.30 3khb h ALA 103 N 0.95 0.99 -0.42 0.04 0.00 -0.50 0.61 119.26 120.93 3khb h ALA 103 Ca 0.05 -0.18 -0.02 0.00 0.00 0.00 0.00 54.91 54.76 3khb h ALA 103 Cb 0.12 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.59 3khb h ALA 103 CO -0.01 0.59 0.17 0.00 0.00 0.00 0.00 179.25 180.00 3khb h ALA 104 N 1.17 0.55 -0.57 0.00 0.00 -0.55 -1.78 119.26 118.08 3khb h ALA 104 Ca 0.26 -0.14 -0.05 0.00 0.00 0.00 0.00 54.91 54.98 3khb h ALA 104 Cb 0.18 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.78 3khb h ALA 104 CO -0.03 0.15 0.15 1.15 0.00 0.00 0.00 179.25 180.68 3khb h THR 105 N 0.54 1.23 0.00 0.00 2.02 -1.04 0.18 112.91 115.84 3khb h THR 105 Ca 0.14 -0.81 -0.04 0.00 0.77 0.00 0.00 66.41 66.47 3khb h THR 105 Cb 0.19 0.63 -0.01 0.00 -1.74 0.00 0.00 68.15 67.22 3khb h THR 105 CO -0.01 0.31 -0.20 0.00 0.37 0.00 0.00 175.52 175.99 3khb h ALA 106 N 1.33 1.20 0.00 6.16 0.00 -0.55 -2.09 119.26 125.31 3khb h ALA 106 Ca 0.19 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.92 3khb h ALA 106 Cb 0.28 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.04 3khb h ALA 106 CO -0.00 0.24 -0.51 0.00 0.00 0.00 0.00 179.25 178.98 3khb n ALA 107 N -2.28 3.11 0.00 0.00 0.00 -0.70 -4.94 120.51 115.70 3khb n ALA 107 Ca -0.01 -0.27 0.00 0.00 0.00 0.00 0.00 53.44 53.16 3khb n ALA 107 Cb 0.33 -1.18 0.00 0.00 0.00 0.00 0.00 19.45 18.60 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 1.42 1.70 2.98 0.00 0.00 -0.78 -4.98 105.19 105.52 3khb n GLY 108 Ca 0.05 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.75 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 3.47 0.26 1.61 1.51 0.58 -4.98 117.35 117.80 3khb s TYR 109 Ca 0.00 -3.14 -0.05 0.00 -1.01 0.00 0.00 57.07 52.87 3khb s TYR 109 Cb 0.00 -2.91 0.31 0.00 -0.11 0.00 0.00 41.96 39.25 3khb s TYR 109 CO 0.00 -0.69 1.93 -1.35 -1.11 0.00 0.00 175.55 174.34 3khb h PRO 110 N 6.11 1.24 -4.76 -1.71 0.11 -1.85 -3.14 132.00 128.00 3khb h PRO 110 Ca 0.05 -0.09 -0.68 0.00 0.11 0.00 0.00 66.00 65.39 3khb h PRO 110 Cb 0.84 -0.27 -0.35 0.00 0.11 0.00 0.00 31.00 31.33 3khb h PRO 110 CO 0.73 0.83 -0.71 -0.51 -0.21 0.00 0.00 178.00 178.13 3khb s ASP 111 N -6.20 4.82 -0.10 -2.05 1.01 -1.26 -4.81 116.67 108.08 3khb s ASP 111 Ca -0.12 -1.46 0.01 0.00 0.71 0.00 0.00 52.55 51.69 3khb s ASP 111 Cb 0.18 -1.68 0.02 0.00 1.01 0.00 0.00 42.92 42.44 3khb s ASP 111 CO 0.81 -0.28 -0.12 0.12 0.21 0.00 0.00 175.17 175.91 3khb s PHE 112 N 1.18 1.69 -0.44 4.23 5.36 -1.26 -4.99 117.98 123.74 3khb s PHE 112 Ca -0.03 -0.77 -0.04 0.00 -0.96 0.00 0.00 56.93 55.13 3khb s PHE 112 Cb -0.20 -1.27 0.12 0.00 -0.34 0.00 0.00 43.02 41.33 3khb s PHE 112 CO -0.03 -0.43 0.25 -0.65 -1.46 0.00 0.00 175.22 172.90 3khb s GLN 113 N 1.11 2.14 -0.57 10.12 -1.52 -1.26 -4.96 119.66 124.71 3khb s GLN 113 Ca -0.05 -1.86 -0.27 0.00 -1.95 0.00 0.00 55.36 51.23 3khb s GLN 113 Cb -0.14 -3.67 0.03 0.00 -0.22 0.00 0.00 33.01 29.01 3khb s GLN 113 CO -0.02 -1.11 1.14 -1.25 -0.25 0.00 0.00 175.29 173.80 3khb s PRO 114 N 1.11 3.47 0.09 2.91 0.05 -1.26 -4.41 135.00 136.97 3khb s PRO 114 Ca 0.08 0.14 0.23 0.00 0.05 0.00 0.00 61.00 61.49 3khb s PRO 114 Cb -0.23 -4.02 -0.06 0.00 0.05 0.00 0.00 34.50 30.24 3khb s PRO 114 CO -0.03 -1.64 0.91 -0.40 0.05 0.00 0.00 177.00 175.89 3khb n ASP 115 N 8.23 0.56 -4.03 6.66 5.68 -1.26 -4.90 116.55 127.48 3khb n ASP 115 Ca 0.07 0.05 -0.13 0.00 -0.50 0.00 0.00 54.79 54.28 3khb n ASP 115 Cb 0.49 0.93 -0.12 0.00 -1.14 0.00 0.00 41.12 41.28 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 -3.34 0.49 -0.28 2.12 0.00 -1.24 -1.24 121.76 118.27 3khb s ALA 116 Ca -0.01 -0.65 0.00 0.00 0.00 0.00 0.00 51.96 51.31 3khb s ALA 116 Cb 0.12 0.03 0.15 0.00 0.00 0.00 0.00 23.12 23.42 3khb s ALA 116 CO 0.82 -0.02 0.36 0.00 0.00 0.00 0.00 175.76 176.92 3khb s LEU 118 N 2.47 4.50 -0.19 0.00 2.96 -0.50 -1.71 118.68 126.21 3khb s LEU 118 Ca 0.10 1.94 0.01 0.00 -0.22 0.00 0.00 54.13 55.96 3khb s LEU 118 Cb -0.13 -3.60 0.03 0.00 0.50 0.00 0.00 46.19 42.98 3khb s LEU 118 CO -0.29 -0.13 -0.18 -0.63 -1.32 0.00 0.00 176.35 173.81 3khb s ILE 119 N -0.16 2.14 0.25 6.68 1.01 0.18 -0.43 121.20 130.86 3khb s ILE 119 Ca 0.48 -1.03 0.05 0.00 0.00 0.00 0.00 60.65 60.15 3khb s ILE 119 Cb -0.26 -1.96 -0.03 0.00 0.01 0.00 0.00 42.46 40.22 3khb s ILE 119 CO 0.32 0.44 0.37 0.20 0.00 0.00 0.00 174.94 176.27 3khb s ASN 120 N 1.27 6.26 -0.03 3.58 -0.87 0.63 -0.90 114.94 124.87 3khb s ASN 120 Ca 0.03 0.03 -0.01 0.00 -1.57 0.00 0.00 52.86 51.34 3khb s ASN 120 Cb -0.14 -1.78 0.03 0.00 -0.02 0.00 0.00 41.25 39.33 3khb s ASN 120 CO -0.11 -0.11 0.06 -0.60 -2.57 0.00 0.00 177.10 173.77 3khb s ARG 121 N -4.00 0.00 -0.18 -0.60 3.52 0.11 -2.48 118.95 115.32 3khb s ARG 121 Ca 0.35 0.21 0.01 0.00 -0.13 0.00 0.00 55.73 56.18 3khb s ARG 121 Cb -0.09 -0.19 0.02 0.00 -1.56 0.00 0.00 34.95 33.13 3khb s ARG 121 CO 0.29 -0.15 -0.19 0.71 -0.81 0.00 0.00 175.30 175.15 3khb s TYR 122 N 0.95 2.79 0.59 5.12 1.51 -0.39 -1.96 117.35 125.95 3khb s TYR 122 Ca -0.08 -1.68 -0.02 0.00 -1.01 0.00 0.00 57.07 54.29 3khb s TYR 122 Cb -0.11 -1.91 0.03 0.00 -0.11 0.00 0.00 41.96 39.87 3khb s TYR 122 CO -0.03 -0.81 0.85 0.00 -1.11 0.00 0.00 175.55 174.45 3khb s ALA 123 N 1.29 3.58 0.20 3.71 0.00 -1.26 -1.80 121.76 127.48 3khb s ALA 123 Ca 0.04 -1.08 -0.32 0.00 0.00 0.00 0.00 51.96 50.59 3khb s ALA 123 Cb -0.13 -2.31 -0.14 0.00 0.00 0.00 0.00 23.12 20.53 3khb s ALA 123 CO -0.12 -0.86 1.36 -2.30 0.00 0.00 0.00 175.76 173.84 3khb n PRO 124 N -2.51 1.78 0.00 0.00 -0.02 -1.26 -1.33 135.00 131.66 3khb n PRO 124 Ca 0.07 0.63 0.00 0.00 -2.02 0.00 0.00 63.50 62.18 3khb n PRO 124 Cb 0.59 -2.26 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 2.30 3.34 3.75 -1.23 0.00 0.43 -4.95 105.19 108.84 3khb n GLY 125 Ca 0.14 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.74 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 -2.66 3.54 0.18 4.61 0.00 -0.44 -4.42 121.76 122.56 3khb s ALA 126 Ca 0.00 1.18 0.03 0.00 0.00 0.00 0.00 51.96 53.17 3khb s ALA 126 Cb 0.00 -3.49 -0.05 0.00 0.00 0.00 0.00 23.12 19.58 3khb s ALA 126 CO 0.00 -0.59 -0.04 -1.59 0.00 0.00 0.00 175.76 173.54 3khb s LYS 127 N -0.50 1.15 -0.32 0.00 -2.85 -1.26 -0.35 119.74 115.60 3khb s LYS 127 Ca 0.56 -1.54 0.03 0.00 -1.00 0.00 0.00 55.97 54.02 3khb s LYS 127 Cb -0.38 -0.49 0.09 0.00 -2.06 0.00 0.00 37.83 34.99 3khb s LYS 127 CO 0.42 -0.04 0.03 -1.17 0.10 0.00 0.00 175.35 174.69 3khb s LEU 128 N -3.20 4.03 0.50 2.77 2.96 -0.51 -4.40 118.68 120.83 3khb s LEU 128 Ca 0.22 -1.91 -0.20 0.00 -0.22 0.00 0.00 54.13 52.01 3khb s LEU 128 Cb 0.05 -1.46 -0.10 0.00 0.50 0.00 0.00 46.19 45.18 3khb s LEU 128 CO 0.04 -0.35 0.66 -0.24 -1.32 0.00 0.00 176.35 175.13 3khb n SER 129 N 4.40 -0.41 -4.72 3.68 2.88 -1.26 -1.05 113.62 117.14 3khb n SER 129 Ca -0.00 0.84 -0.65 0.00 -1.33 0.00 0.00 58.87 57.74 3khb n SER 129 Cb 0.42 -1.21 -0.09 0.00 -0.75 0.00 0.00 64.21 62.58 3khb n SER 129 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 3khb n LEU 130 N 0.59 1.46 -4.12 2.46 7.99 -1.26 -4.75 117.00 119.38 3khb n LEU 130 Ca 0.11 1.16 -0.14 0.00 -0.01 0.00 0.00 56.01 57.13 3khb n LEU 130 Cb 0.44 -0.96 -0.06 0.00 -0.11 0.00 0.00 43.42 42.73 3khb n LEU 130 CO 0.53 -0.79 0.04 -1.38 -1.51 0.00 0.00 177.39 174.28 3khb s HIS 131 N 2.95 1.05 -0.09 -1.77 -3.43 0.27 -4.93 115.29 109.34 3khb s HIS 131 Ca 1.02 -1.26 -0.01 0.00 -0.80 0.00 0.00 55.06 54.02 3khb s HIS 131 Cb -1.37 -0.21 0.03 0.00 -1.43 0.00 0.00 32.58 29.60 3khb s HIS 131 CO 0.76 -0.98 -0.01 -1.14 -2.00 0.00 0.00 174.74 171.37 3khb s GLN 132 N -3.51 0.83 -0.90 -0.38 0.74 -1.26 -0.68 119.66 114.50 3khb s GLN 132 Ca 0.32 -0.02 -0.25 0.00 0.05 0.00 0.00 55.36 55.47 3khb s GLN 132 Cb 0.01 -1.20 -0.06 0.00 1.10 0.00 0.00 33.01 32.87 3khb s GLN 132 CO 0.18 -0.32 1.98 -0.51 -0.55 0.00 0.00 175.29 176.07 3khb s ASP 133 N 1.90 5.04 0.00 6.67 -0.00 -1.26 -4.63 116.67 124.39 3khb s ASP 133 Ca 0.05 -0.63 0.00 0.00 -0.00 0.00 0.00 52.55 51.96 3khb s ASP 133 Cb -0.13 -2.56 0.00 0.00 -0.00 0.00 0.00 42.92 40.23 3khb s ASP 133 CO -0.06 -2.84 0.27 2.29 -0.00 0.00 0.00 175.17 174.83 3khb n LYS 134 N 8.84 1.94 0.00 8.23 2.85 -1.26 -4.71 118.16 134.05 3khb n LYS 134 Ca 0.41 -0.27 0.12 0.00 -1.05 0.00 0.00 58.31 57.52 3khb n LYS 134 Cb 0.47 -0.75 0.72 0.00 -0.65 0.00 0.00 35.03 34.81 3khb n LYS 134 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 3khb n ASP 135 N -0.36 0.00 -4.74 -5.58 10.43 -1.26 -4.85 116.55 110.19 3khb n ASP 135 Ca 0.00 -0.94 -0.36 0.00 2.57 0.00 0.00 54.79 56.06 3khb n ASP 135 Cb 0.02 0.00 -0.07 0.00 1.84 0.00 0.00 41.12 42.90 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 -2.00 4.15 0.28 -1.24 8.01 -1.26 -4.99 118.70 121.66 3khb s GLU 136 Ca 0.36 -0.09 0.26 0.00 0.01 0.00 0.00 54.97 55.51 3khb s GLU 136 Cb 0.17 -3.40 0.84 0.00 -4.31 0.00 0.00 34.13 27.42 3khb s GLU 136 CO 0.28 0.32 1.75 -1.00 0.01 0.00 0.00 175.26 176.62 3khb h PRO 137 N 6.51 0.00 -3.15 0.39 0.13 -1.87 -3.37 132.00 130.63 3khb h PRO 137 Ca -0.42 0.00 -0.63 0.00 -0.87 0.00 0.00 66.00 64.08 3khb h PRO 137 Cb 1.16 0.00 -0.41 0.00 0.13 0.00 0.00 31.00 31.88 3khb h PRO 137 CO 0.74 0.00 -0.62 0.34 -0.23 0.00 0.00 178.00 178.23 3khb s ASP 138 N -4.79 4.41 0.00 1.44 -1.08 -1.26 -4.96 116.67 110.43 3khb s ASP 138 Ca 0.08 -3.44 0.00 0.00 -0.52 0.00 0.00 52.55 48.67 3khb s ASP 138 Cb 0.10 -1.54 0.00 0.00 -1.46 0.00 0.00 42.92 40.02 3khb s ASP 138 CO 0.55 -0.15 0.45 0.18 0.52 0.00 0.00 175.17 176.72 3khb n LEU 139 N 2.53 1.11 0.00 -1.34 4.77 -1.26 -2.68 117.00 120.13 3khb n LEU 139 Ca 0.14 -0.56 0.11 0.00 -0.03 0.00 0.00 56.01 55.67 3khb n LEU 139 Cb 0.34 -0.34 -0.14 0.00 -2.33 0.00 0.00 43.42 40.96 3khb n LEU 139 CO 0.29 0.22 -0.51 -1.14 -1.33 0.00 0.00 177.39 174.92 3khb n ARG 140 N 0.32 0.49 -3.52 3.23 0.63 -1.26 -4.81 116.66 111.74 3khb n ARG 140 Ca 0.00 -0.12 -0.38 0.00 -0.92 0.00 0.00 57.85 56.43 3khb n ARG 140 Cb 0.22 -1.54 -0.06 0.00 0.45 0.00 0.00 32.46 31.54 3khb n ARG 140 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 3khb s ALA 141 N -3.37 3.69 1.12 5.13 0.00 -1.09 -4.82 121.76 122.42 3khb s ALA 141 Ca -0.03 -0.25 -0.18 0.00 0.00 0.00 0.00 51.96 51.49 3khb s ALA 141 Cb 0.14 -2.37 0.26 0.00 0.00 0.00 0.00 23.12 21.15 3khb s ALA 141 CO 0.89 0.45 1.21 -0.35 0.00 0.00 0.00 175.76 177.96 3khb n PRO 142 N 2.01 -2.17 -4.07 0.00 -0.04 -1.26 -4.87 135.00 124.59 3khb n PRO 142 Ca -0.14 -1.90 -0.34 0.00 -0.04 0.00 0.00 63.50 61.08 3khb n PRO 142 Cb 0.52 -1.49 -0.15 0.00 -0.04 0.00 0.00 33.50 32.34 3khb n PRO 142 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 3khb s ILE 143 N -3.46 2.55 -0.36 0.52 -1.09 0.56 -4.45 121.20 115.46 3khb s ILE 143 Ca 0.73 -0.77 -0.06 0.00 -2.23 0.00 0.00 60.65 58.32 3khb s ILE 143 Cb -0.04 -2.11 0.06 0.00 -1.58 0.00 0.00 42.46 38.79 3khb s ILE 143 CO 0.53 0.50 0.14 -0.69 -1.23 0.00 0.00 174.94 174.20 3khb s VAL 144 N 1.33 3.72 -0.17 2.92 1.01 -0.43 -1.82 120.40 126.96 3khb s VAL 144 Ca 0.05 -1.36 -0.03 0.00 0.00 0.00 0.00 61.98 60.64 3khb s VAL 144 Cb -0.14 -3.22 -0.02 0.00 0.00 0.00 0.00 36.38 33.01 3khb s VAL 144 CO -0.09 -0.32 -0.07 -0.94 0.00 0.00 0.00 175.10 173.68 3khb s SER 145 N 1.62 4.39 0.09 3.32 1.04 -0.54 0.24 113.70 123.86 3khb s SER 145 Ca 0.00 -0.27 0.02 0.00 0.48 0.00 0.00 55.95 56.18 3khb s SER 145 Cb -0.21 -1.71 -0.04 0.00 0.10 0.00 0.00 66.02 64.16 3khb s SER 145 CO 0.01 0.11 0.15 -0.69 0.98 0.00 0.00 173.24 173.80 3khb s VAL 146 N 0.69 4.89 -0.08 5.02 1.01 -0.65 -1.17 120.40 130.10 3khb s VAL 146 Ca -0.04 -0.66 0.04 0.00 0.00 0.00 0.00 61.98 61.33 3khb s VAL 146 Cb -0.15 -3.39 -0.01 0.00 0.00 0.00 0.00 36.38 32.83 3khb s VAL 146 CO 0.02 0.09 -0.22 -0.44 0.00 0.00 0.00 175.10 174.55 3khb s SER 147 N -2.56 3.30 -0.04 3.32 0.01 -0.23 -2.77 113.70 114.73 3khb s SER 147 Ca 0.32 -0.48 0.01 0.00 1.31 0.00 0.00 55.95 57.12 3khb s SER 147 Cb -0.12 -1.17 0.02 0.00 0.21 0.00 0.00 66.02 64.96 3khb s SER 147 CO 0.25 0.21 -0.06 -0.76 0.41 0.00 0.00 173.24 173.29 3khb s LEU 148 N 0.06 1.49 0.00 2.44 1.43 -0.58 0.08 118.68 123.61 3khb s LEU 148 Ca -0.09 -0.15 0.00 0.00 -1.03 0.00 0.00 54.13 52.86 3khb s LEU 148 Cb -0.15 -0.47 0.00 0.00 0.03 0.00 0.00 46.19 45.59 3khb s LEU 148 CO 0.06 -0.02 0.00 0.61 0.23 0.00 0.00 176.35 177.23 3khb n GLY 149 N 3.79 0.61 3.68 -3.19 0.00 -1.26 -2.08 105.19 106.74 3khb n GLY 149 Ca -0.23 -1.03 -0.44 0.00 0.00 0.00 0.00 46.02 44.32 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 3.22 -4.68 0.99 4.32 -1.13 -3.56 117.00 116.16 3khb n LEU 150 Ca 0.00 1.17 -0.44 0.00 -0.02 0.00 0.00 56.01 56.73 3khb n LEU 150 Cb 0.00 -1.44 -0.02 0.00 -1.62 0.00 0.00 43.42 40.34 3khb n LEU 150 CO 0.00 -0.54 0.94 -2.65 -1.22 0.00 0.00 177.39 173.92 3khb n PRO 151 N 1.32 2.06 -3.98 3.23 -0.02 -1.26 -4.77 135.00 131.58 3khb n PRO 151 Ca 0.08 0.73 -0.09 0.00 -2.02 0.00 0.00 63.50 62.20 3khb n PRO 151 Cb 0.33 -2.34 -0.11 0.00 -0.02 0.00 0.00 33.50 31.37 3khb n PRO 151 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3khb s ALA 152 N -0.62 0.10 -0.40 3.55 0.00 -0.89 -4.79 121.76 118.72 3khb s ALA 152 Ca 0.61 -0.59 -0.09 0.00 0.00 0.00 0.00 51.96 51.90 3khb s ALA 152 Cb -0.61 0.16 0.06 0.00 0.00 0.00 0.00 23.12 22.73 3khb s ALA 152 CO 0.56 -0.18 0.22 -1.50 0.00 0.00 0.00 175.76 174.87 3khb s ILE 153 N -1.61 4.18 -0.11 0.00 2.07 -1.26 -0.16 121.20 124.30 3khb s ILE 153 Ca -0.14 -1.28 -0.14 0.00 -1.41 0.00 0.00 60.65 57.67 3khb s ILE 153 Cb -0.09 -3.50 -0.05 0.00 0.13 0.00 0.00 42.46 38.96 3khb s ILE 153 CO -0.01 -0.41 0.34 0.12 -1.91 0.00 0.00 174.94 173.07 3khb s PHE 154 N 1.43 3.54 0.05 3.50 5.36 -0.34 -1.95 117.98 129.58 3khb s PHE 154 Ca 0.02 0.74 0.03 0.00 -0.96 0.00 0.00 56.93 56.76 3khb s PHE 154 Cb -0.22 -2.34 -0.04 0.00 -0.34 0.00 0.00 43.02 40.08 3khb s PHE 154 CO 0.03 0.35 -0.00 1.14 -1.46 0.00 0.00 175.22 175.27 3khb s GLN 155 N 0.05 2.64 -0.13 10.12 -2.07 -0.44 -0.11 119.66 129.72 3khb s GLN 155 Ca 0.20 -0.75 -0.01 0.00 -1.82 0.00 0.00 55.36 52.98 3khb s GLN 155 Cb -0.14 -2.59 0.04 0.00 -1.09 0.00 0.00 33.01 29.23 3khb s GLN 155 CO 0.07 0.58 -0.01 0.12 -1.32 0.00 0.00 175.29 174.73 3khb s PHE 156 N -1.21 1.09 0.00 9.60 5.36 -0.60 -2.66 117.98 129.57 3khb s PHE 156 Ca 0.23 -0.62 0.00 0.00 -0.96 0.00 0.00 56.93 55.58 3khb s PHE 156 Cb -0.12 -1.03 0.00 0.00 -0.34 0.00 0.00 43.02 41.54 3khb s PHE 156 CO 0.15 -0.49 0.00 0.41 -1.46 0.00 0.00 175.22 173.83 3khb n GLY 157 N 5.04 0.75 0.00 13.12 0.00 0.16 -1.06 105.19 123.20 3khb n GLY 157 Ca -0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.93 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 4.71 0.14 -0.02 0.00 -1.26 -4.68 105.19 109.08 3khb n GLY 158 Ca 0.00 -1.19 -0.06 0.00 0.00 0.00 0.00 46.02 44.76 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 0.21 -9.82 0.99 3.38 -1.94 0.17 115.31 108.30 3khb h LEU 159 Ca 0.00 -0.15 -0.61 0.00 0.09 0.00 0.00 57.88 57.21 3khb h LEU 159 Cb 0.00 -0.06 -0.06 0.00 0.09 0.00 0.00 40.66 40.63 3khb h LEU 159 CO 0.00 0.89 -0.54 -0.54 0.09 0.00 0.00 178.44 178.34 3khb s LYS 160 N -3.43 3.17 0.56 1.13 1.02 -1.26 -4.83 119.74 116.09 3khb s LYS 160 Ca -0.03 -0.62 0.31 0.00 0.02 0.00 0.00 55.97 55.65 3khb s LYS 160 Cb 0.11 -2.86 1.68 0.00 -0.52 0.00 0.00 37.83 36.24 3khb s LYS 160 CO 0.81 0.56 2.16 0.07 -0.92 0.00 0.00 175.35 178.03 3khb h ARG 161 N 2.90 0.00 0.00 1.68 0.11 -2.01 -2.58 114.38 114.49 3khb h ARG 161 Ca -0.47 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.61 3khb h ARG 161 Cb 1.17 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.25 3khb h ARG 161 CO 0.69 0.06 -0.23 -2.95 0.10 0.00 0.00 179.97 177.65 3khb h ASN 162 N 0.00 0.00 -2.89 0.08 7.08 -1.96 -3.47 115.58 114.42 3khb h ASN 162 Ca -0.00 -0.04 -0.54 0.00 -3.08 0.00 0.00 56.30 52.64 3khb h ASN 162 Cb 0.21 0.00 0.07 0.00 -2.08 0.00 0.00 38.32 36.52 3khb h ASN 162 CO 0.01 0.02 0.89 0.47 -2.08 0.00 0.00 177.43 176.74 3khb n ASP 163 N -2.55 3.71 -4.46 6.14 9.92 -0.98 -4.88 116.55 123.46 3khb n ASP 163 Ca 0.04 1.11 -0.54 0.00 -0.53 0.00 0.00 54.79 54.87 3khb n ASP 163 Cb 0.48 -1.55 -0.06 0.00 -0.64 0.00 0.00 41.12 39.35 3khb n ASP 163 CO 0.00 0.00 0.00 -2.65 0.13 0.00 0.00 177.20 174.68 3khb n PRO 164 N 2.90 0.03 -3.00 -0.24 -0.02 -1.26 -4.40 135.00 129.00 3khb n PRO 164 Ca 0.12 0.01 -0.29 0.00 -2.02 0.00 0.00 63.50 61.32 3khb n PRO 164 Cb 0.35 -1.31 -0.03 0.00 -0.02 0.00 0.00 33.50 32.49 3khb n PRO 164 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 3khb s LEU 165 N 1.25 3.88 -0.23 2.45 1.43 -1.26 -4.46 118.68 121.74 3khb s LEU 165 Ca 0.79 0.93 -0.00 0.00 -1.03 0.00 0.00 54.13 54.83 3khb s LEU 165 Cb -1.12 -3.80 0.06 0.00 0.03 0.00 0.00 46.19 41.36 3khb s LEU 165 CO 0.56 -0.35 -0.03 -0.75 0.23 0.00 0.00 176.35 176.01 3khb s LYS 166 N -3.91 1.41 -0.07 1.70 2.20 -0.22 -4.90 119.74 115.95 3khb s LYS 166 Ca 0.48 -0.87 -0.30 0.00 -0.36 0.00 0.00 55.97 54.92 3khb s LYS 166 Cb -0.10 -2.49 -0.03 0.00 -1.51 0.00 0.00 37.83 33.70 3khb s LYS 166 CO 0.33 -0.61 1.16 1.03 -0.36 0.00 0.00 175.35 176.90 3khb s ARG 167 N 1.49 4.36 -0.07 4.03 3.00 -1.26 -1.55 118.95 128.95 3khb s ARG 167 Ca -0.05 1.61 0.01 0.00 0.00 0.00 0.00 55.73 57.29 3khb s ARG 167 Cb -0.18 -3.56 0.02 0.00 0.00 0.00 0.00 34.95 31.22 3khb s ARG 167 CO -0.07 -0.43 -0.07 -0.51 0.00 0.00 0.00 175.30 174.22 3khb s LEU 168 N 2.25 1.29 -0.38 2.53 2.01 0.84 -4.99 118.68 122.22 3khb s LEU 168 Ca 0.54 -0.22 -0.29 0.00 0.01 0.00 0.00 54.13 54.17 3khb s LEU 168 Cb -0.23 -0.67 0.01 0.00 0.01 0.00 0.00 46.19 45.31 3khb s LEU 168 CO 0.20 -0.06 1.38 -0.22 1.01 0.00 0.00 176.35 178.66 3khb s LEU 169 N 1.20 3.66 -0.01 1.79 2.96 -1.26 -1.20 118.68 125.81 3khb s LEU 169 Ca -0.06 0.92 -0.20 0.00 -0.22 0.00 0.00 54.13 54.57 3khb s LEU 169 Cb -0.14 -3.54 -0.05 0.00 0.50 0.00 0.00 46.19 42.96 3khb s LEU 169 CO -0.02 -1.34 0.59 -0.76 -1.32 0.00 0.00 176.35 173.50 3khb s LEU 170 N 5.15 4.41 0.32 -0.68 1.43 0.78 -4.97 118.68 125.10 3khb s LEU 170 Ca 0.60 1.14 0.11 0.00 -1.03 0.00 0.00 54.13 54.94 3khb s LEU 170 Cb -0.14 -2.91 -0.06 0.00 0.03 0.00 0.00 46.19 43.11 3khb s LEU 170 CO 0.30 0.09 -0.14 -1.61 0.23 0.00 0.00 176.35 175.23 3khb s GLU 171 N -0.13 1.76 -0.37 1.70 2.02 -1.26 -2.10 118.70 120.31 3khb s GLU 171 Ca 0.31 -1.86 -0.39 0.00 0.02 0.00 0.00 54.97 53.05 3khb s GLU 171 Cb -0.18 -1.73 -0.14 0.00 0.10 0.00 0.00 34.13 32.18 3khb s GLU 171 CO 0.17 0.22 2.07 1.58 0.02 0.00 0.00 175.26 179.32 3khb n HIS 172 N -0.72 1.61 0.00 1.61 -0.00 -1.23 -1.25 115.22 115.24 3khb n HIS 172 Ca -0.05 0.47 0.00 0.00 -0.00 0.00 0.00 57.72 58.14 3khb n HIS 172 Cb 0.62 -2.45 0.00 0.00 -0.00 0.00 0.00 29.99 28.16 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 6.19 0.64 3.73 1.57 0.00 0.11 -4.57 105.19 112.86 3khb n GLY 173 Ca 0.41 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 46.02 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 -2.08 7.40 -0.14 1.61 -0.00 -0.38 0.47 116.67 123.55 3khb s ASP 174 Ca 0.00 1.68 0.00 0.00 -0.00 0.00 0.00 52.55 54.23 3khb s ASP 174 Cb 0.00 -2.56 -0.01 0.00 -0.00 0.00 0.00 42.92 40.35 3khb s ASP 174 CO 0.00 -0.10 -0.14 -0.69 -0.00 0.00 0.00 175.17 174.23 3khb s VAL 175 N 0.28 2.90 -0.25 -1.27 1.01 -1.13 -1.06 120.40 120.88 3khb s VAL 175 Ca 0.46 -0.71 -0.05 0.00 0.00 0.00 0.00 61.98 61.69 3khb s VAL 175 Cb -0.22 -2.22 -0.00 0.00 0.00 0.00 0.00 36.38 33.94 3khb s VAL 175 CO 0.28 0.52 0.00 -0.69 0.00 0.00 0.00 175.10 175.21 3khb s VAL 176 N 0.48 3.59 -0.13 2.92 1.01 -0.32 0.55 120.40 128.50 3khb s VAL 176 Ca -0.10 -0.57 -0.00 0.00 0.00 0.00 0.00 61.98 61.31 3khb s VAL 176 Cb -0.16 -2.72 -0.01 0.00 0.00 0.00 0.00 36.38 33.48 3khb s VAL 176 CO 0.05 0.29 -0.13 -0.69 0.00 0.00 0.00 175.10 174.62 3khb s VAL 177 N 1.48 3.06 -0.07 2.92 1.01 -0.99 -1.47 120.40 126.34 3khb s VAL 177 Ca 0.04 -0.66 -0.10 0.00 0.00 0.00 0.00 61.98 61.26 3khb s VAL 177 Cb -0.15 -2.29 0.02 0.00 0.00 0.00 0.00 36.38 33.96 3khb s VAL 177 CO -0.01 0.52 0.27 -1.66 0.00 0.00 0.00 175.10 174.22 3khb s TRP 178 N 0.40 -0.24 0.00 5.22 -2.14 -0.75 -2.08 118.94 119.35 3khb s TRP 178 Ca -0.10 0.54 0.00 0.00 2.66 0.00 0.00 56.10 59.20 3khb s TRP 178 Cb -0.16 0.08 0.00 0.00 -3.10 0.00 0.00 33.47 30.30 3khb s TRP 178 CO 0.05 -0.21 0.00 0.41 -2.66 0.00 0.00 176.95 174.54 3khb n GLY 179 N 2.44 3.06 7.00 3.67 0.00 -0.61 -0.33 105.19 120.43 3khb n GLY 179 Ca -0.16 -0.09 0.00 0.00 0.00 0.00 0.00 46.02 45.77 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 3.09 0.10 -0.02 0.00 -1.26 -0.26 105.19 106.85 3khb n GLY 180 Ca 0.00 0.27 -0.11 0.00 0.00 0.00 0.00 46.02 46.17 3khb n GLY 180 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3khb h GLU 181 N 0.00 0.19 0.00 1.61 5.08 -1.90 -3.22 114.58 116.34 3khb h GLU 181 Ca 0.00 -0.27 0.00 0.00 -1.00 0.00 0.00 59.36 58.09 3khb h GLU 181 Cb 0.00 0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.34 3khb h GLU 181 CO 0.00 1.08 0.00 -1.13 -1.00 0.00 0.00 179.01 177.96 3khb n SER 182 N -3.54 0.33 -0.37 1.42 3.41 0.64 -4.37 113.62 111.14 3khb n SER 182 Ca -0.05 0.57 0.32 0.00 -0.26 0.00 0.00 58.87 59.46 3khb n SER 182 Cb 0.93 -0.64 0.59 0.00 -0.26 0.00 0.00 64.21 64.83 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 0.00 0.09 -0.29 4.33 9.65 -0.99 0.39 114.38 127.56 3khb h ARG 183 Ca 0.00 -0.01 -0.15 0.00 -1.10 0.00 0.00 59.98 58.73 3khb h ARG 183 Cb 0.35 -0.02 -0.09 0.00 -1.39 0.00 0.00 29.97 28.82 3khb h ARG 183 CO 0.00 0.06 -0.15 1.28 2.80 0.00 0.00 179.97 183.96 3khb n LEU 184 N -5.01 3.88 -4.78 3.80 4.77 -1.26 -4.78 117.00 113.61 3khb n LEU 184 Ca 0.37 -3.79 -0.36 0.00 -0.03 0.00 0.00 56.01 52.20 3khb n LEU 184 Cb 1.29 -0.62 -0.03 0.00 -2.33 0.00 0.00 43.42 41.74 3khb n LEU 184 CO 0.10 1.28 0.77 -0.36 -1.33 0.00 0.00 177.39 177.84 3khb s PHE 185 N -3.24 3.04 0.42 -1.77 2.99 0.14 -4.66 117.98 114.90 3khb s PHE 185 Ca 0.43 1.59 -0.25 0.00 0.00 0.00 0.00 56.93 58.70 3khb s PHE 185 Cb 0.40 -3.21 -0.08 0.00 0.00 0.00 0.00 43.02 40.12 3khb s PHE 185 CO -0.01 -1.03 1.20 0.71 -0.00 0.00 0.00 175.22 176.09 3khb s TYR 186 N -1.69 2.96 0.13 0.36 2.02 0.59 -4.48 117.35 117.24 3khb s TYR 186 Ca 0.63 1.52 -0.25 0.00 -0.37 0.00 0.00 57.07 58.60 3khb s TYR 186 Cb -0.23 -3.46 0.07 0.00 -0.40 0.00 0.00 41.96 37.94 3khb s TYR 186 CO 0.28 -1.55 0.76 -3.38 -1.57 0.00 0.00 175.55 170.09 3khb s HIS 187 N -1.40 -0.37 0.00 2.71 -3.43 0.14 0.40 115.29 113.34 3khb s HIS 187 Ca 0.59 0.13 0.00 0.00 -0.80 0.00 0.00 55.06 54.98 3khb s HIS 187 Cb -0.32 0.59 0.00 0.00 -1.43 0.00 0.00 32.58 31.42 3khb s HIS 187 CO 0.40 -0.81 0.00 0.41 -2.00 0.00 0.00 174.74 172.74 3khb n GLY 188 N -0.36 -0.97 3.13 -1.38 0.00 -1.09 -0.56 105.19 103.96 3khb n GLY 188 Ca -0.11 -1.00 -0.31 0.00 0.00 0.00 0.00 46.02 44.60 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 -2.00 1.88 0.57 -0.61 -1.09 -0.21 -1.33 121.20 118.40 3khb s ILE 189 Ca 0.00 -0.87 -0.18 0.00 -2.23 0.00 0.00 60.65 57.37 3khb s ILE 189 Cb 0.00 -1.68 -0.05 0.00 -1.58 0.00 0.00 42.46 39.16 3khb s ILE 189 CO 0.00 0.52 1.10 -1.10 -1.23 0.00 0.00 174.94 174.22 3khb s GLN 190 N 0.86 3.31 -0.30 2.79 -0.21 -0.82 -1.43 119.66 123.86 3khb s GLN 190 Ca -0.07 1.45 -0.39 0.00 0.02 0.00 0.00 55.36 56.37 3khb s GLN 190 Cb -0.15 -2.01 -0.14 0.00 1.00 0.00 0.00 33.01 31.70 3khb s GLN 190 CO -0.02 -0.86 1.90 -2.30 -2.12 0.00 0.00 175.29 171.90 3khb n PRO 191 N -1.61 1.13 -1.69 2.91 -0.02 -1.26 -4.65 135.00 129.81 3khb n PRO 191 Ca 0.10 0.39 -0.44 0.00 -2.02 0.00 0.00 63.50 61.53 3khb n PRO 191 Cb 0.52 -2.19 -0.03 0.00 -0.02 0.00 0.00 33.50 31.77 3khb n PRO 191 CO 0.00 0.00 0.00 -0.11 1.98 0.00 0.00 175.50 177.37 3khb n LEU 192 N 6.78 3.53 -4.01 2.45 0.00 0.52 -4.73 117.00 121.54 3khb n LEU 192 Ca 0.32 1.11 -0.31 0.00 0.00 0.00 0.00 56.01 57.13 3khb n LEU 192 Cb 0.15 -1.49 -0.15 0.00 0.00 0.00 0.00 43.42 41.94 3khb n LEU 192 CO 0.80 -0.17 -0.34 -1.59 0.00 0.00 0.00 177.39 176.09 3khb s LYS 193 N 0.25 1.50 1.13 1.96 -2.85 -1.26 0.16 119.74 120.62 3khb s LYS 193 Ca 0.72 -1.81 0.00 0.00 -1.00 0.00 0.00 55.97 53.88 3khb s LYS 193 Cb -0.60 -3.14 0.00 0.00 -2.06 0.00 0.00 37.83 32.03 3khb s LYS 193 CO 0.43 -0.92 0.00 0.00 0.10 0.00 0.00 175.35 174.96 3khb n ALA 194 N 4.29 -0.83 0.00 0.59 0.00 -1.26 -5.04 120.51 118.25 3khb n ALA 194 Ca 0.02 0.08 0.00 0.00 0.00 0.00 0.00 53.44 53.55 3khb n ALA 194 Cb 0.42 -0.27 0.00 0.00 0.00 0.00 0.00 19.45 19.60 3khb n ALA 194 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3khb n GLY 195 N -0.82 2.87 3.71 0.00 0.00 -1.26 -4.90 105.19 104.79 3khb n GLY 195 Ca 0.00 -1.71 -0.28 0.00 0.00 0.00 0.00 46.02 44.04 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 -1.82 2.98 0.00 1.61 5.36 -1.25 -4.47 117.98 120.39 3khb s PHE 196 Ca 0.00 -0.07 0.00 0.00 -0.96 0.00 0.00 56.93 55.90 3khb s PHE 196 Cb 0.00 -1.47 -0.00 0.00 -0.34 0.00 0.00 43.02 41.21 3khb s PHE 196 CO 0.00 0.51 -0.00 -1.58 -1.46 0.00 0.00 175.22 172.68 3khb s HIS 197 N -1.61 0.03 0.66 10.12 5.65 0.95 -4.87 115.29 126.23 3khb s HIS 197 Ca 0.28 -0.05 0.29 0.00 0.25 0.00 0.00 55.06 55.83 3khb s HIS 197 Cb -0.10 -0.02 1.55 0.00 -1.18 0.00 0.00 32.58 32.83 3khb s HIS 197 CO 0.20 -0.02 1.88 -1.35 -0.65 0.00 0.00 174.74 174.80 3khb h PRO 198 N 6.02 0.00 0.00 2.88 0.11 -1.99 0.68 132.00 139.70 3khb h PRO 198 Ca -0.25 0.00 -0.08 0.00 0.11 0.00 0.00 66.00 65.79 3khb h PRO 198 Cb 1.21 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.31 3khb h PRO 198 CO 0.50 0.00 -1.26 1.28 -0.21 0.00 0.00 178.00 178.31 3khb n LEU 199 N -2.91 1.20 -0.45 2.35 7.99 -1.26 -4.75 117.00 119.17 3khb n LEU 199 Ca -0.01 0.03 0.11 0.00 -0.01 0.00 0.00 56.01 56.13 3khb n LEU 199 Cb 0.42 -0.14 -0.01 0.00 -0.11 0.00 0.00 43.42 43.58 3khb n LEU 199 CO 0.13 0.25 0.28 0.35 -1.51 0.00 0.00 177.39 176.90 3khb n THR 200 N -3.02 0.00 0.00 -5.08 -2.24 -1.24 -5.00 114.28 97.70 3khb n THR 200 Ca -0.09 -0.23 0.00 0.00 -2.27 0.00 0.00 64.05 61.46 3khb n THR 200 Cb 0.57 1.22 0.00 0.00 -2.10 0.00 0.00 70.33 70.02 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 -0.17 0.00 -0.04 2.28 -0.00 0.23 -2.28 119.36 119.39 3khb n ILE 201 Ca 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 62.75 62.84 3khb n ILE 201 Cb 0.46 0.00 0.00 0.00 -0.00 0.00 0.00 39.64 40.10 3khb n ILE 201 CO 0.00 0.00 0.00 -0.90 -0.00 0.00 0.00 176.55 175.65 3khb n ASP 202 N 0.80 0.56 -4.33 4.38 3.85 -1.26 -0.03 116.55 120.51 3khb n ASP 202 Ca 0.00 -0.79 -0.28 0.00 -0.71 0.00 0.00 54.79 53.01 3khb n ASP 202 Cb 0.00 0.38 -0.08 0.00 -1.35 0.00 0.00 41.12 40.07 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 -3.76 1.75 0.11 0.00 3.52 -0.74 -2.85 118.95 116.97 3khb s ARG 204 Ca 0.18 -0.41 -0.03 0.00 -0.13 0.00 0.00 55.73 55.34 3khb s ARG 204 Cb 0.02 -1.50 -0.05 0.00 -1.56 0.00 0.00 34.95 31.86 3khb s ARG 204 CO 0.11 -0.03 0.32 0.71 -0.81 0.00 0.00 175.30 175.60 3khb s TYR 205 N 0.86 3.49 -0.01 5.12 1.51 -0.88 -1.27 117.35 126.17 3khb s TYR 205 Ca -0.11 0.46 -0.00 0.00 -1.01 0.00 0.00 57.07 56.41 3khb s TYR 205 Cb -0.15 -1.93 0.02 0.00 -0.11 0.00 0.00 41.96 39.79 3khb s TYR 205 CO 0.01 0.49 0.02 1.21 -1.11 0.00 0.00 175.55 176.18 3khb s ASN 206 N -2.42 0.03 -0.34 2.29 2.47 -1.03 -1.53 114.94 114.40 3khb s ASN 206 Ca 0.38 0.03 -0.02 0.00 0.42 0.00 0.00 52.86 53.68 3khb s ASN 206 Cb -0.12 -0.02 0.07 0.00 -1.45 0.00 0.00 41.25 39.73 3khb s ASN 206 CO 0.25 -0.07 0.08 -0.76 -3.72 0.00 0.00 177.10 172.88 3khb s LEU 207 N 0.57 4.45 -0.36 3.21 1.43 -1.11 -0.27 118.68 126.59 3khb s LEU 207 Ca -0.05 -1.60 -0.18 0.00 -1.03 0.00 0.00 54.13 51.27 3khb s LEU 207 Cb -0.07 -1.75 -0.00 0.00 0.03 0.00 0.00 46.19 44.40 3khb s LEU 207 CO -0.02 -0.37 0.52 -0.89 0.23 0.00 0.00 176.35 175.83 3khb s THR 208 N 1.19 5.00 -0.17 5.49 2.01 0.42 -1.63 115.64 127.94 3khb s THR 208 Ca 0.01 0.31 -0.13 0.00 0.31 0.00 0.00 61.69 62.20 3khb s THR 208 Cb -0.21 -3.99 -0.05 0.00 0.01 0.00 0.00 72.50 68.27 3khb s THR 208 CO -0.03 -0.25 0.24 -0.36 -0.69 0.00 0.00 174.62 173.54 3khb s PHE 209 N 2.42 3.44 -0.28 4.92 0.40 0.14 -1.40 117.98 127.62 3khb s PHE 209 Ca 0.19 0.51 -0.19 0.00 -0.60 0.00 0.00 56.93 56.84 3khb s PHE 209 Cb -0.15 -2.29 0.08 0.00 0.51 0.00 0.00 43.02 41.17 3khb s PHE 209 CO 0.14 0.25 0.70 -0.98 0.70 0.00 0.00 175.22 176.03 3khb s ARG 210 N 0.46 0.75 -0.23 0.44 1.70 -1.15 -1.32 118.95 119.60 3khb s ARG 210 Ca 0.14 1.15 -0.29 0.00 -0.47 0.00 0.00 55.73 56.26 3khb s ARG 210 Cb -0.12 0.22 -0.01 0.00 -0.57 0.00 0.00 34.95 34.47 3khb s ARG 210 CO 0.02 -0.13 1.35 -1.14 -1.08 0.00 0.00 175.30 174.32 3khb s GLN 211 N 1.24 4.02 -0.57 3.89 0.74 -1.26 -3.64 119.66 124.09 3khb s GLN 211 Ca -0.07 1.50 0.05 0.00 0.05 0.00 0.00 55.36 56.89 3khb s GLN 211 Cb -0.05 -3.87 0.19 0.00 1.10 0.00 0.00 33.01 30.38 3khb s GLN 211 CO -0.13 -0.99 0.47 0.00 -0.55 0.00 0.00 175.29 174.09 3khb n ALA 212 N 7.37 3.21 0.00 1.58 0.00 -1.26 -4.68 120.51 126.73 3khb n ALA 212 Ca 0.15 -3.95 0.00 0.00 0.00 0.00 0.00 53.44 49.64 3khb n ALA 212 Cb 0.46 -0.90 0.00 0.00 0.00 0.00 0.00 19.45 19.01 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 2.09 -0.20 0.00 0.00 0.00 -1.26 -4.87 105.19 100.94 3khb n GLY 213 Ca 0.25 -1.21 0.00 0.00 0.00 0.00 0.00 46.02 45.06 3khb n GLY 213 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49