#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1tsh n PRO 2 N 0.00 0.34 0.00 1.61 -0.02 -1.26 -4.74 135.00 130.92 1tsh n PRO 2 Ca 0.00 -0.28 0.00 0.00 -2.02 0.00 0.00 63.50 61.20 1tsh n PRO 2 Cb 0.00 -2.32 0.00 0.00 -0.02 0.00 0.00 33.50 31.16 1tsh n PRO 2 CO 0.00 0.00 0.00 2.41 1.98 0.00 0.00 175.50 179.89 1tsh n THR 3 N 7.28 0.00 0.00 3.45 -1.04 -1.26 -2.39 114.28 120.31 1tsh n THR 3 Ca 0.56 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.57 1tsh n THR 3 Cb 0.28 -1.98 0.00 0.00 -1.82 0.00 0.00 70.33 66.81 1tsh n THR 3 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1tsh n GLY 4 N 4.95 1.31 0.00 3.41 0.00 -1.26 -2.23 105.19 111.37 1tsh n GLY 4 Ca 0.00 0.36 0.00 0.00 0.00 0.00 0.00 46.02 46.38 1tsh n GLY 4 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 1tsh n THR 5 N 0.00 0.00 0.00 2.61 5.66 -1.26 -4.27 114.28 117.01 1tsh n THR 5 Ca 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.00 1tsh n THR 5 Cb 0.00 0.49 0.00 0.00 -1.55 0.00 0.00 70.33 69.27 1tsh n THR 5 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1tsh n GLY 6 N 0.00 -0.39 0.00 1.09 0.00 -0.95 -3.04 105.19 101.90 1tsh n GLY 6 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1tsh n GLY 6 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1tsh n GLU 7 N 0.00 0.00 0.01 1.61 0.28 -1.01 -3.34 120.64 118.19 1tsh n GLU 7 Ca 0.00 0.00 -0.02 0.00 -0.16 0.00 0.00 57.16 56.98 1tsh n GLU 7 Cb 0.00 0.00 -0.01 0.00 1.43 0.00 0.00 31.44 32.86 1tsh n GLU 7 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 177.13 177.74 1tsh h SER 8 N 0.00 -0.17 0.00 -1.84 0.02 -1.73 -3.31 113.55 106.52 1tsh h SER 8 Ca 0.00 0.02 0.00 0.00 -0.84 0.00 0.00 61.79 60.97 1tsh h SER 8 Cb 0.00 0.06 0.00 0.00 0.14 0.00 0.00 62.40 62.60 1tsh h SER 8 CO 0.00 -0.05 -0.05 0.29 -1.14 0.00 0.00 176.83 175.87 1tsh n LYS 9 N -2.81 1.57 -2.62 3.45 4.01 -1.26 -4.37 118.16 116.13 1tsh n LYS 9 Ca -0.01 -1.97 -0.04 0.00 -0.51 0.00 0.00 58.31 55.78 1tsh n LYS 9 Cb 0.04 -1.19 0.01 0.00 -0.51 0.00 0.00 35.03 33.38 1tsh n LYS 9 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1tsh h PRO 11 N 2.09 0.00 -3.75 0.00 0.13 -1.87 -3.43 132.00 125.16 1tsh h PRO 11 Ca 0.00 0.00 -0.44 0.00 -0.87 0.00 0.00 66.00 64.69 1tsh h PRO 11 Cb 0.52 0.00 -0.38 0.00 0.13 0.00 0.00 31.00 31.27 1tsh h PRO 11 CO 0.14 0.18 -0.77 -1.17 -0.23 0.00 0.00 178.00 176.15 1tsh s LEU 12 N -6.64 0.66 0.00 1.56 2.96 -1.26 -0.11 118.68 115.85 1tsh s LEU 12 Ca 0.01 -0.10 0.02 0.00 -0.22 0.00 0.00 54.13 53.83 1tsh s LEU 12 Cb 0.10 -0.47 -0.01 0.00 0.50 0.00 0.00 46.19 46.31 1tsh s LEU 12 CO 0.62 -0.18 -0.05 -0.32 -1.32 0.00 0.00 176.35 175.10 1tsh s MET 13 N 1.92 0.43 -0.03 1.98 1.75 -0.63 -4.39 119.30 120.34 1tsh s MET 13 Ca 0.05 -0.24 0.07 0.00 -1.25 0.00 0.00 55.69 54.31 1tsh s MET 13 Cb -0.12 -0.39 -0.02 0.00 2.84 0.00 0.00 34.83 37.13 1tsh s MET 13 CO -0.05 0.11 -0.23 0.08 -0.65 0.00 0.00 175.02 174.27 1tsh s VAL 14 N -0.25 2.32 -0.08 10.11 1.01 -0.88 -0.90 120.40 131.73 1tsh s VAL 14 Ca 0.01 -1.00 -0.01 0.00 0.00 0.00 0.00 61.98 60.98 1tsh s VAL 14 Cb -0.03 -1.84 0.03 0.00 0.00 0.00 0.00 36.38 34.54 1tsh s VAL 14 CO -0.00 0.58 -0.04 -0.75 0.00 0.00 0.00 175.10 174.89 1tsh s LYS 15 N -0.63 1.02 -0.07 2.72 2.36 -0.49 -0.46 119.74 124.19 1tsh s LYS 15 Ca 0.10 -0.07 0.05 0.00 -2.55 0.00 0.00 55.97 53.50 1tsh s LYS 15 Cb -0.10 -1.21 -0.00 0.00 -1.05 0.00 0.00 37.83 35.47 1tsh s LYS 15 CO -0.01 -0.25 -0.22 0.08 1.55 0.00 0.00 175.35 176.51 1tsh s VAL 16 N 1.71 1.82 0.12 4.02 1.01 0.27 -0.92 120.40 128.42 1tsh s VAL 16 Ca 0.03 -0.91 0.08 0.00 0.00 0.00 0.00 61.98 61.17 1tsh s VAL 16 Cb -0.13 -1.56 -0.04 0.00 0.00 0.00 0.00 36.38 34.66 1tsh s VAL 16 CO -0.05 0.51 -0.19 -0.76 0.00 0.00 0.00 175.10 174.60 1tsh s LEU 17 N 0.09 2.35 -0.29 3.92 1.43 -0.44 -1.45 118.68 124.29 1tsh s LEU 17 Ca -0.09 -0.74 -0.07 0.00 -1.03 0.00 0.00 54.13 52.20 1tsh s LEU 17 Cb -0.14 -0.81 0.01 0.00 0.03 0.00 0.00 46.19 45.27 1tsh s LEU 17 CO 0.05 0.00 0.08 -0.62 0.23 0.00 0.00 176.35 176.09 1tsh s ASP 18 N -2.17 5.12 0.23 2.29 -1.08 0.92 -0.06 116.67 121.93 1tsh s ASP 18 Ca 0.09 -0.69 0.26 0.00 -0.52 0.00 0.00 52.55 51.68 1tsh s ASP 18 Cb -0.08 -1.88 0.84 0.00 -1.46 0.00 0.00 42.92 40.34 1tsh s ASP 18 CO 0.05 -0.19 1.76 0.00 0.52 0.00 0.00 175.17 177.31 1tsh h ALA 19 N 8.23 1.00 0.06 3.66 0.00 -1.17 -1.52 119.26 129.53 1tsh h ALA 19 Ca -0.32 0.00 -0.30 0.00 0.00 0.00 0.00 54.91 54.29 1tsh h ALA 19 Cb 1.13 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.89 1tsh h ALA 19 CO 0.60 0.00 -1.65 0.28 0.00 0.00 0.00 179.25 178.48 1tsh h VAL 20 N 0.00 0.97 0.00 0.00 2.07 -1.94 -3.39 116.25 113.95 1tsh h VAL 20 Ca 0.00 -2.72 0.00 0.00 0.82 0.00 0.00 66.70 64.80 1tsh h VAL 20 Cb 0.66 2.58 0.00 0.00 -1.52 0.00 0.00 31.29 33.02 1tsh h VAL 20 CO 0.00 0.72 -0.93 0.54 0.02 0.00 0.00 177.57 177.92 1tsh n ARG 21 N -3.29 1.61 -2.94 1.57 1.74 -1.24 -5.00 116.66 109.11 1tsh n ARG 21 Ca -0.18 -0.03 -0.11 0.00 -0.77 0.00 0.00 57.85 56.75 1tsh n ARG 21 Cb 1.04 -1.26 0.05 0.00 -1.02 0.00 0.00 32.46 31.27 1tsh n ARG 21 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1tsh n GLY 22 N 1.41 0.03 3.57 -0.13 0.00 -0.59 -5.02 105.19 104.46 1tsh n GLY 22 Ca 0.02 -0.15 -0.09 0.00 0.00 0.00 0.00 46.02 45.80 1tsh n GLY 22 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1tsh s SER 23 N -3.54 -0.03 0.65 1.61 1.04 -1.11 -5.01 113.70 107.30 1tsh s SER 23 Ca 0.13 -0.98 -0.15 0.00 0.48 0.00 0.00 55.95 55.43 1tsh s SER 23 Cb -0.06 0.58 -0.01 0.00 0.10 0.00 0.00 66.02 66.64 1tsh s SER 23 CO 0.42 -1.14 1.09 -2.84 0.98 0.00 0.00 173.24 171.75 1tsh s PRO 24 N -3.96 2.91 -0.49 4.02 0.02 -1.26 -0.06 135.00 136.19 1tsh s PRO 24 Ca 0.24 1.31 -0.18 0.00 0.02 0.00 0.00 61.00 62.38 1tsh s PRO 24 Cb -0.00 -1.97 0.05 0.00 0.02 0.00 0.00 34.50 32.60 1tsh s PRO 24 CO 0.10 -1.15 0.56 0.00 -0.33 0.00 0.00 177.00 176.17 1tsh s ALA 25 N -2.44 3.42 0.14 -1.55 0.00 -0.53 -4.58 121.76 116.23 1tsh s ALA 25 Ca 0.65 -1.76 -0.16 0.00 0.00 0.00 0.00 51.96 50.69 1tsh s ALA 25 Cb -0.19 -3.26 -0.07 0.00 0.00 0.00 0.00 23.12 19.60 1tsh s ALA 25 CO 0.42 -1.89 0.58 0.42 0.00 0.00 0.00 175.76 175.29 1tsh s ILE 26 N 2.38 4.78 -1.30 0.00 1.01 -1.26 -4.30 121.20 122.51 1tsh s ILE 26 Ca 0.13 1.00 -0.00 0.00 0.00 0.00 0.00 60.65 61.77 1tsh s ILE 26 Cb -0.20 -3.79 0.00 0.00 0.01 0.00 0.00 42.46 38.48 1tsh s ILE 26 CO 0.11 0.31 0.03 -3.20 0.00 0.00 0.00 174.94 172.20 1tsh n ASN 27 N 1.01 -4.65 -4.71 3.58 2.85 -0.65 -4.95 115.26 107.74 1tsh n ASN 27 Ca -0.06 -0.03 -0.40 0.00 -0.11 0.00 0.00 54.58 53.98 1tsh n ASN 27 Cb 0.51 -3.76 -0.04 0.00 1.24 0.00 0.00 39.78 37.73 1tsh n ASN 27 CO 0.00 0.00 0.00 -0.69 -2.11 0.00 0.00 177.26 174.46 1tsh s VAL 28 N -2.78 4.99 0.15 3.44 1.01 -1.26 -4.74 120.40 121.20 1tsh s VAL 28 Ca 0.02 1.57 -0.30 0.00 0.00 0.00 0.00 61.98 63.26 1tsh s VAL 28 Cb -0.01 -4.10 -0.07 0.00 0.00 0.00 0.00 36.38 32.21 1tsh s VAL 28 CO 0.02 0.20 1.07 0.00 0.00 0.00 0.00 175.10 176.39 1tsh s ALA 29 N 1.06 3.33 -0.08 5.51 0.00 -1.26 -1.37 121.76 128.95 1tsh s ALA 29 Ca 0.40 0.74 0.02 0.00 0.00 0.00 0.00 51.96 53.12 1tsh s ALA 29 Cb -0.18 -3.34 0.01 0.00 0.00 0.00 0.00 23.12 19.61 1tsh s ALA 29 CO 0.19 -0.17 -0.14 0.08 0.00 0.00 0.00 175.76 175.71 1tsh s VAL 30 N -0.06 1.31 -0.06 0.00 1.01 0.41 -0.82 120.40 122.19 1tsh s VAL 30 Ca 0.49 -0.57 0.05 0.00 0.00 0.00 0.00 61.98 61.96 1tsh s VAL 30 Cb -0.27 -1.19 -0.01 0.00 0.00 0.00 0.00 36.38 34.91 1tsh s VAL 30 CO 0.33 0.40 -0.23 -1.00 0.00 0.00 0.00 175.10 174.60 1tsh s HIS 31 N 0.70 2.28 -0.08 5.22 3.76 0.57 -1.48 115.29 126.27 1tsh s HIS 31 Ca -0.13 -0.73 0.03 0.00 -0.15 0.00 0.00 55.06 54.07 1tsh s HIS 31 Cb -0.16 -1.51 -0.02 0.00 1.11 0.00 0.00 32.58 32.00 1tsh s HIS 31 CO 0.03 -0.25 -0.16 0.08 -0.85 0.00 0.00 174.74 173.60 1tsh s VAL 32 N -0.00 2.90 0.13 -0.90 1.01 0.19 0.03 120.40 123.76 1tsh s VAL 32 Ca -0.07 -0.76 0.07 0.00 0.00 0.00 0.00 61.98 61.22 1tsh s VAL 32 Cb -0.14 -2.15 -0.04 0.00 0.00 0.00 0.00 36.38 34.05 1tsh s VAL 32 CO 0.04 0.56 -0.16 -0.36 0.00 0.00 0.00 175.10 175.19 1tsh s PHE 33 N -0.26 1.55 -0.02 5.22 0.40 0.09 -0.08 117.98 124.89 1tsh s PHE 33 Ca 0.01 -0.52 0.06 0.00 -0.60 0.00 0.00 56.93 55.89 1tsh s PHE 33 Cb -0.13 -0.80 -0.02 0.00 0.51 0.00 0.00 43.02 42.58 1tsh s PHE 33 CO 0.03 0.20 -0.20 0.50 0.70 0.00 0.00 175.22 176.45 1tsh s ARG 34 N -2.63 1.67 -0.16 0.44 3.52 0.03 -0.78 118.95 121.05 1tsh s ARG 34 Ca 0.10 -0.73 -0.29 0.00 -0.13 0.00 0.00 55.73 54.68 1tsh s ARG 34 Cb -0.06 -1.61 -0.02 0.00 -1.56 0.00 0.00 34.95 31.70 1tsh s ARG 34 CO 0.04 0.44 1.34 0.21 -0.81 0.00 0.00 175.30 176.52 1tsh s LYS 35 N -0.47 4.17 0.75 5.12 2.20 0.58 -1.09 119.74 131.00 1tsh s LYS 35 Ca 0.08 1.70 -0.11 0.00 -0.36 0.00 0.00 55.97 57.28 1tsh s LYS 35 Cb -0.08 -3.82 0.05 0.00 -1.51 0.00 0.00 37.83 32.47 1tsh s LYS 35 CO -0.01 -0.80 1.11 0.00 -0.36 0.00 0.00 175.35 175.30 1tsh s ALA 36 N 3.75 2.83 0.36 3.13 0.00 -0.17 -4.70 121.76 126.96 1tsh s ALA 36 Ca 0.58 -0.60 0.13 0.00 0.00 0.00 0.00 51.96 52.08 1tsh s ALA 36 Cb -0.23 -2.91 0.95 0.00 0.00 0.00 0.00 23.12 20.93 1tsh s ALA 36 CO 0.18 -1.41 1.79 0.00 0.00 0.00 0.00 175.76 176.32 1tsh h ALA 37 N -0.82 1.99 -0.01 0.00 0.00 -1.94 0.11 119.26 118.59 1tsh h ALA 37 Ca -0.45 0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.52 1tsh h ALA 37 Cb 1.30 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.07 1tsh h ALA 37 CO 0.64 -0.37 0.00 -0.40 0.00 0.00 0.00 179.25 179.12 1tsh n ASP 38 N -4.68 0.07 -1.24 0.00 5.68 -1.26 -4.87 116.55 110.25 1tsh n ASP 38 Ca 0.24 -2.00 -0.13 0.00 -0.50 0.00 0.00 54.79 52.40 1tsh n ASP 38 Cb 0.72 -0.02 -0.03 0.00 -1.14 0.00 0.00 41.12 40.65 1tsh n ASP 38 CO 0.00 0.00 0.00 -0.67 -1.33 0.00 0.00 177.20 175.20 1tsh n ASP 39 N -0.46 -4.22 -4.57 -1.12 2.03 0.37 -5.03 116.55 103.55 1tsh n ASP 39 Ca 0.00 0.13 -0.24 0.00 0.52 0.00 0.00 54.79 55.20 1tsh n ASP 39 Cb 0.02 -3.17 -0.09 0.00 -0.72 0.00 0.00 41.12 37.16 1tsh n ASP 39 CO 0.00 0.00 0.00 0.42 -1.92 0.00 0.00 177.20 175.70 1tsh s THR 40 N -2.56 3.09 -0.26 5.18 -4.23 -1.26 -4.90 115.64 110.70 1tsh s THR 40 Ca 0.00 -1.97 -0.26 0.00 -1.18 0.00 0.00 61.69 58.28 1tsh s THR 40 Cb 0.00 -2.60 0.00 0.00 1.34 0.00 0.00 72.50 71.24 1tsh s THR 40 CO 0.00 -0.30 0.92 0.26 -0.54 0.00 0.00 174.62 174.96 1tsh s TRP 41 N -2.17 3.29 -0.14 3.99 0.52 -1.26 -1.00 118.94 122.16 1tsh s TRP 41 Ca 0.29 1.20 -0.07 0.00 0.02 0.00 0.00 56.10 57.54 1tsh s TRP 41 Cb -0.07 -3.21 -0.04 0.00 -1.15 0.00 0.00 33.47 29.00 1tsh s TRP 41 CO 0.17 -0.49 0.09 -1.21 0.02 0.00 0.00 176.95 175.53 1tsh s GLU 42 N 3.06 3.60 0.09 4.98 2.02 -0.25 -4.91 118.70 127.28 1tsh s GLU 42 Ca 0.38 -0.25 -0.31 0.00 0.02 0.00 0.00 54.97 54.82 1tsh s GLU 42 Cb -0.15 -3.15 -0.10 0.00 0.10 0.00 0.00 34.13 30.83 1tsh s GLU 42 CO 0.09 0.57 1.91 -2.14 0.02 0.00 0.00 175.26 175.70 1tsh s PRO 43 N -0.46 4.13 -0.15 0.39 0.02 -1.26 -0.79 135.00 136.89 1tsh s PRO 43 Ca 0.11 2.62 -0.03 0.00 0.02 0.00 0.00 61.00 63.73 1tsh s PRO 43 Cb -0.12 -3.85 -0.08 0.00 0.02 0.00 0.00 34.50 30.47 1tsh s PRO 43 CO 0.02 -0.90 -0.15 0.34 -0.33 0.00 0.00 177.00 175.97 1tsh n PHE 44 N 6.51 0.00 -3.52 6.54 7.35 0.89 -4.85 117.46 130.38 1tsh n PHE 44 Ca 0.19 0.00 -0.08 0.00 -0.76 0.00 0.00 57.45 56.80 1tsh n PHE 44 Cb 0.39 -0.54 -0.02 0.00 0.35 0.00 0.00 39.48 39.66 1tsh n PHE 44 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 1tsh s ALA 45 N -2.28 -1.78 0.14 3.13 0.00 -0.75 -5.00 121.76 115.23 1tsh s ALA 45 Ca -0.20 0.88 -0.20 0.00 0.00 0.00 0.00 51.96 52.44 1tsh s ALA 45 Cb 0.06 0.48 0.06 0.00 0.00 0.00 0.00 23.12 23.72 1tsh s ALA 45 CO 0.30 -0.73 0.51 -1.54 0.00 0.00 0.00 175.76 174.30 1tsh s SER 46 N -2.55 -0.43 -0.02 0.00 1.04 -1.26 0.54 113.70 111.03 1tsh s SER 46 Ca 0.05 -0.13 -0.05 0.00 0.48 0.00 0.00 55.95 56.30 1tsh s SER 46 Cb -0.01 0.55 0.02 0.00 0.10 0.00 0.00 66.02 66.67 1tsh s SER 46 CO -0.08 -0.92 0.23 0.61 0.98 0.00 0.00 173.24 174.06 1tsh n GLY 47 N -0.30 0.35 3.06 7.32 0.00 -0.55 -5.01 105.19 110.05 1tsh n GLY 47 Ca -0.17 -0.84 -0.18 0.00 0.00 0.00 0.00 46.02 44.84 1tsh n GLY 47 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1tsh s LYS 48 N -2.00 0.73 0.46 1.61 1.02 -1.26 -0.44 119.74 119.86 1tsh s LYS 48 Ca 0.06 -0.49 -0.24 0.00 0.02 0.00 0.00 55.97 55.31 1tsh s LYS 48 Cb -0.00 -0.68 -0.07 0.00 -0.52 0.00 0.00 37.83 36.55 1tsh s LYS 48 CO -0.00 0.18 1.32 0.95 -0.92 0.00 0.00 175.35 176.87 1tsh s THR 49 N -0.55 2.43 0.06 2.17 -4.23 -0.47 -4.78 115.64 110.27 1tsh s THR 49 Ca 0.01 0.36 -0.01 0.00 -1.18 0.00 0.00 61.69 60.87 1tsh s THR 49 Cb -0.05 -3.20 0.01 0.00 1.34 0.00 0.00 72.50 70.60 1tsh s THR 49 CO 0.00 0.03 0.07 -1.54 -0.54 0.00 0.00 174.62 172.65 1tsh n SER 50 N -0.35 0.01 0.29 3.99 3.41 0.23 -1.64 113.62 119.56 1tsh n SER 50 Ca 0.06 -1.03 0.19 0.00 -0.26 0.00 0.00 58.87 57.84 1tsh n SER 50 Cb 0.44 -0.06 0.90 0.00 -0.26 0.00 0.00 64.21 65.24 1tsh n SER 50 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 1tsh h GLU 51 N 0.00 0.00 -0.02 4.33 4.39 -1.94 0.07 114.58 121.42 1tsh h GLU 51 Ca -0.02 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.68 1tsh h GLU 51 Cb 0.07 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.72 1tsh h GLU 51 CO 0.02 0.00 -0.02 -1.13 -1.16 0.00 0.00 179.01 176.72 1tsh n SER 52 N -3.00 1.90 -0.09 1.42 3.41 -1.26 -4.80 113.62 111.20 1tsh n SER 52 Ca -0.01 -1.61 -0.01 0.00 -0.26 0.00 0.00 58.87 56.98 1tsh n SER 52 Cb 0.19 0.02 -0.00 0.00 -0.26 0.00 0.00 64.21 64.15 1tsh n SER 52 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1tsh n GLY 53 N 1.24 0.50 3.70 5.00 0.00 0.01 -4.79 105.19 110.84 1tsh n GLY 53 Ca 0.17 -0.53 -0.25 0.00 0.00 0.00 0.00 46.02 45.41 1tsh n GLY 53 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1tsh s GLU 54 N -1.26 2.51 -0.13 1.61 2.02 -1.26 -0.57 118.70 121.62 1tsh s GLU 54 Ca 0.00 -1.15 -0.02 0.00 0.02 0.00 0.00 54.97 53.82 1tsh s GLU 54 Cb 0.00 -2.37 0.04 0.00 0.10 0.00 0.00 34.13 31.90 1tsh s GLU 54 CO 0.00 0.43 0.02 -1.17 0.02 0.00 0.00 175.26 174.56 1tsh s LEU 55 N -3.27 0.82 0.42 1.80 2.96 0.40 -0.60 118.68 121.20 1tsh s LEU 55 Ca 0.30 -0.45 0.07 0.00 -0.22 0.00 0.00 54.13 53.83 1tsh s LEU 55 Cb -0.08 -0.49 -0.06 0.00 0.50 0.00 0.00 46.19 46.06 1tsh s LEU 55 CO 0.20 -0.26 0.14 -1.00 -1.32 0.00 0.00 176.35 174.12 1tsh s HIS 56 N 1.94 2.54 -1.80 5.38 3.76 -1.26 -2.07 115.29 123.78 1tsh s HIS 56 Ca 0.02 -0.62 0.00 0.00 -0.15 0.00 0.00 55.06 54.31 1tsh s HIS 56 Cb -0.15 -1.91 0.00 0.00 1.11 0.00 0.00 32.58 31.63 1tsh s HIS 56 CO -0.07 0.23 0.00 0.41 -0.85 0.00 0.00 174.74 174.46 1tsh n GLY 57 N -1.19 0.18 0.17 -2.22 0.00 -1.26 -4.91 105.19 95.96 1tsh n GLY 57 Ca -0.02 -0.06 0.01 0.00 0.00 0.00 0.00 46.02 45.95 1tsh n GLY 57 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1tsh h LEU 58 N 0.00 0.00 -7.43 0.99 3.38 -1.77 -3.46 115.31 107.02 1tsh h LEU 58 Ca -0.45 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.49 1tsh h LEU 58 Cb 1.33 0.00 -0.11 0.00 0.09 0.00 0.00 40.66 41.97 1tsh h LEU 58 CO 0.56 0.46 0.06 0.28 0.09 0.00 0.00 178.44 179.90 1tsh s THR 59 N -3.92 0.03 0.31 0.22 -1.32 -1.21 -4.80 115.64 104.94 1tsh s THR 59 Ca -0.02 -0.53 0.06 0.00 -1.21 0.00 0.00 61.69 59.99 1tsh s THR 59 Cb 0.13 -1.33 -0.02 0.00 -1.51 0.00 0.00 72.50 69.77 1tsh s THR 59 CO 0.73 -0.14 0.44 0.00 -2.21 0.00 0.00 174.62 173.45 1tsh s ALA 60 N -3.82 4.10 0.22 11.08 0.00 -1.17 -3.29 121.76 128.88 1tsh s ALA 60 Ca 0.05 -1.35 -0.05 0.00 0.00 0.00 0.00 51.96 50.61 1tsh s ALA 60 Cb -0.00 -1.72 0.20 0.00 0.00 0.00 0.00 23.12 21.59 1tsh s ALA 60 CO -0.08 0.05 1.70 1.05 0.00 0.00 0.00 175.76 178.48 1tsh h GLU 61 N 0.97 0.92 -0.96 0.00 -0.00 -1.91 -2.71 114.58 110.88 1tsh h GLU 61 Ca -0.48 -0.28 0.02 0.00 -0.00 0.00 0.00 59.36 58.62 1tsh h GLU 61 Cb 1.25 -0.09 -0.05 0.00 -0.00 0.00 0.00 28.75 29.85 1tsh h GLU 61 CO 0.56 0.93 0.64 0.93 -0.00 0.00 0.00 179.01 182.06 1tsh h GLU 62 N 0.85 1.24 0.00 1.06 4.39 -1.89 -2.78 114.58 117.44 1tsh h GLU 62 Ca 0.16 -0.07 0.00 0.00 0.34 0.00 0.00 59.36 59.78 1tsh h GLU 62 Cb 0.52 -0.28 0.00 0.00 -0.10 0.00 0.00 28.75 28.90 1tsh h GLU 62 CO 0.03 0.82 -0.53 -0.85 -1.16 0.00 0.00 179.01 177.32 1tsh n GLU 63 N -4.41 0.14 -2.32 2.33 0.28 -1.18 -4.51 120.64 110.96 1tsh n GLU 63 Ca 0.12 0.04 -0.43 0.00 -0.16 0.00 0.00 57.16 56.73 1tsh n GLU 63 Cb 0.04 -1.59 0.00 0.00 1.43 0.00 0.00 31.44 31.33 1tsh n GLU 63 CO 0.00 0.00 0.00 0.34 -0.16 0.00 0.00 177.13 177.31 1tsh n PHE 64 N -1.79 3.70 -2.13 -1.84 7.35 -1.03 -4.96 117.46 116.77 1tsh n PHE 64 Ca 0.05 -2.95 -0.28 0.00 -0.76 0.00 0.00 57.45 53.51 1tsh n PHE 64 Cb 0.38 -2.24 0.14 0.00 0.35 0.00 0.00 39.48 38.12 1tsh n PHE 64 CO 0.00 0.00 0.00 0.14 -0.76 0.00 0.00 176.76 176.14 1tsh s VAL 65 N 1.84 2.07 0.43 -2.13 -7.23 -1.26 -4.94 120.40 109.17 1tsh s VAL 65 Ca 0.44 -0.19 -0.26 0.00 -1.81 0.00 0.00 61.98 60.16 1tsh s VAL 65 Cb 0.08 -2.88 -0.09 0.00 0.56 0.00 0.00 36.38 34.05 1tsh s VAL 65 CO -0.01 0.00 1.43 1.21 -0.31 0.00 0.00 175.10 177.42 1tsh n GLU 66 N -3.39 2.32 -3.57 4.82 2.13 -1.26 -4.75 120.64 116.94 1tsh n GLU 66 Ca 0.14 0.82 0.00 0.00 0.66 0.00 0.00 57.16 58.78 1tsh n GLU 66 Cb 0.60 -2.62 0.00 0.00 0.27 0.00 0.00 31.44 29.69 1tsh n GLU 66 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1tsh n GLY 67 N 0.57 -2.10 3.53 8.31 0.00 -0.99 -5.00 105.19 109.52 1tsh n GLY 67 Ca 0.04 -1.18 -0.36 0.00 0.00 0.00 0.00 46.02 44.52 1tsh n GLY 67 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1tsh s ILE 68 N -2.06 4.53 0.19 -0.61 1.01 -1.26 -0.71 121.20 122.29 1tsh s ILE 68 Ca 0.00 -0.11 0.11 0.00 0.00 0.00 0.00 60.65 60.65 1tsh s ILE 68 Cb 0.00 -3.08 -0.04 0.00 0.01 0.00 0.00 42.46 39.34 1tsh s ILE 68 CO 0.00 0.39 -0.20 -0.31 0.00 0.00 0.00 174.94 174.82 1tsh s TYR 69 N 1.07 2.39 -0.09 3.97 1.51 0.53 -0.31 117.35 126.41 1tsh s TYR 69 Ca 0.04 -0.32 0.00 0.00 -1.01 0.00 0.00 57.07 55.78 1tsh s TYR 69 Cb -0.14 -1.18 0.02 0.00 -0.11 0.00 0.00 41.96 40.55 1tsh s TYR 69 CO 0.03 0.50 -0.08 0.21 -1.11 0.00 0.00 175.55 175.11 1tsh s LYS 70 N -2.71 1.46 -0.27 -0.62 2.20 0.04 -1.23 119.74 118.61 1tsh s LYS 70 Ca 0.22 -0.26 -0.08 0.00 -0.36 0.00 0.00 55.97 55.49 1tsh s LYS 70 Cb -0.08 -1.45 -0.02 0.00 -1.51 0.00 0.00 37.83 34.77 1tsh s LYS 70 CO 0.11 -0.19 0.10 0.08 -0.36 0.00 0.00 175.35 175.09 1tsh s VAL 71 N 1.42 4.36 -0.20 4.02 1.01 0.25 -0.73 120.40 130.53 1tsh s VAL 71 Ca -0.01 -0.29 -0.04 0.00 0.00 0.00 0.00 61.98 61.64 1tsh s VAL 71 Cb -0.13 -3.12 -0.01 0.00 0.00 0.00 0.00 36.38 33.12 1tsh s VAL 71 CO -0.05 0.23 -0.04 -0.70 0.00 0.00 0.00 175.10 174.55 1tsh s GLU 72 N 1.60 3.45 -0.22 2.72 2.12 0.10 -0.38 118.70 128.10 1tsh s GLU 72 Ca 0.05 -0.60 -0.05 0.00 0.36 0.00 0.00 54.97 54.73 1tsh s GLU 72 Cb -0.16 -2.98 -0.02 0.00 0.26 0.00 0.00 34.13 31.24 1tsh s GLU 72 CO 0.04 -0.07 0.01 0.42 -0.54 0.00 0.00 175.26 175.12 1tsh s ILE 73 N 1.16 3.85 -1.26 -3.70 1.01 0.59 -0.31 121.20 122.54 1tsh s ILE 73 Ca 0.02 -0.33 -0.19 0.00 0.00 0.00 0.00 60.65 60.15 1tsh s ILE 73 Cb -0.14 -2.77 0.07 0.00 0.01 0.00 0.00 42.46 39.63 1tsh s ILE 73 CO -0.00 0.40 1.69 -0.62 0.00 0.00 0.00 174.94 176.40 1tsh s ASP 74 N 1.38 6.80 0.19 3.58 2.15 -0.00 -1.69 116.67 129.07 1tsh s ASP 74 Ca 0.05 -2.34 -0.02 0.00 0.43 0.00 0.00 52.55 50.67 1tsh s ASP 74 Cb -0.15 -2.57 0.10 0.00 -0.30 0.00 0.00 42.92 40.01 1tsh s ASP 74 CO 0.01 -1.20 1.48 0.71 -0.17 0.00 0.00 175.17 176.00 1tsh h THR 75 N 5.70 1.34 -0.08 1.71 1.35 -1.87 -3.27 112.91 117.79 1tsh h THR 75 Ca 0.41 -1.91 0.03 0.00 -0.55 0.00 0.00 66.41 64.39 1tsh h THR 75 Cb 0.89 1.89 -0.03 0.00 -1.73 0.00 0.00 68.15 69.17 1tsh h THR 75 CO 1.45 0.59 -0.09 0.50 -0.25 0.00 0.00 175.52 177.71 1tsh h LYS 76 N 0.36 -0.12 -0.96 4.72 3.64 -1.75 -2.37 116.57 120.09 1tsh h LYS 76 Ca -0.01 0.01 0.05 0.00 -1.27 0.00 0.00 60.65 59.43 1tsh h LYS 76 Cb 1.16 0.03 -0.06 0.00 -0.41 0.00 0.00 32.23 32.95 1tsh h LYS 76 CO 0.11 -0.08 0.62 0.77 -2.27 0.00 0.00 179.45 178.60 1tsh h SER 77 N -0.13 1.02 -0.08 4.20 0.02 -1.87 -1.44 113.55 115.27 1tsh h SER 77 Ca 0.06 -0.00 0.02 0.00 -0.84 0.00 0.00 61.79 61.03 1tsh h SER 77 Cb 0.22 -0.22 -0.02 0.00 0.14 0.00 0.00 62.40 62.52 1tsh h SER 77 CO -0.15 0.68 -0.04 0.22 -1.14 0.00 0.00 176.83 176.40 1tsh h TYR 78 N 1.17 -0.08 -0.23 3.45 3.20 -1.53 -1.40 116.97 121.55 1tsh h TYR 78 Ca 0.40 0.01 -0.16 0.00 3.14 0.00 0.00 58.73 62.11 1tsh h TYR 78 Cb 0.07 0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.38 1tsh h TYR 78 CO -0.01 -0.06 -0.52 -1.49 -1.64 0.00 0.00 178.16 174.44 1tsh h TRP 79 N -0.03 0.79 -0.75 -3.82 4.06 -1.14 -3.08 115.95 111.99 1tsh h TRP 79 Ca 0.05 -0.27 -0.05 0.00 2.06 0.00 0.00 58.89 60.67 1tsh h TRP 79 Cb 0.10 -0.15 -0.03 0.00 -1.00 0.00 0.00 29.16 28.07 1tsh h TRP 79 CO -0.15 1.02 0.27 0.87 -3.56 0.00 0.00 178.44 176.89 1tsh h LYS 80 N 0.50 1.14 0.00 0.49 1.57 -1.02 -0.32 116.57 118.93 1tsh h LYS 80 Ca 0.02 -0.22 0.00 0.00 -1.87 0.00 0.00 60.65 58.58 1tsh h LYS 80 Cb 1.07 -0.18 0.00 0.00 0.08 0.00 0.00 32.23 33.20 1tsh h LYS 80 CO 0.10 0.94 0.00 0.00 -0.57 0.00 0.00 179.45 179.93 1tsh n ALA 81 N -2.44 1.86 0.37 3.86 0.00 -0.54 -0.10 120.51 123.52 1tsh n ALA 81 Ca 0.06 -0.07 0.05 0.00 0.00 0.00 0.00 53.44 53.48 1tsh n ALA 81 Cb 0.20 -1.22 0.04 0.00 0.00 0.00 0.00 19.45 18.48 1tsh n ALA 81 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1tsh n LEU 82 N -1.17 1.76 0.00 0.00 4.32 -0.46 -4.99 117.00 116.47 1tsh n LEU 82 Ca 0.08 -1.01 0.00 0.00 -0.02 0.00 0.00 56.01 55.06 1tsh n LEU 82 Cb 0.08 -0.00 0.00 0.00 -1.62 0.00 0.00 43.42 41.88 1tsh n LEU 82 CO 0.09 0.35 0.00 0.61 -1.22 0.00 0.00 177.39 177.22 1tsh n GLY 83 N 0.51 0.65 3.35 -0.72 0.00 0.85 -5.06 105.19 104.78 1tsh n GLY 83 Ca 0.05 -0.28 -0.33 0.00 0.00 0.00 0.00 46.02 45.47 1tsh n GLY 83 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1tsh s ILE 84 N -2.00 2.93 -0.49 -0.61 1.01 -0.26 -4.99 121.20 116.80 1tsh s ILE 84 Ca 0.00 -0.70 -0.21 0.00 0.00 0.00 0.00 60.65 59.73 1tsh s ILE 84 Cb 0.00 -2.22 0.04 0.00 0.01 0.00 0.00 42.46 40.29 1tsh s ILE 84 CO 0.00 0.53 0.73 -0.44 0.00 0.00 0.00 174.94 175.76 1tsh s SER 85 N 0.36 6.31 0.70 3.58 0.01 -1.26 -2.63 113.70 120.76 1tsh s SER 85 Ca -0.12 -0.50 -0.08 0.00 1.31 0.00 0.00 55.95 56.57 1tsh s SER 85 Cb -0.16 -2.35 0.05 0.00 0.21 0.00 0.00 66.02 63.77 1tsh s SER 85 CO 0.06 -0.94 1.02 -2.16 0.41 0.00 0.00 173.24 171.63 1tsh s PRO 86 N 3.09 2.34 -0.04 12.44 0.04 -1.26 -5.03 135.00 146.58 1tsh s PRO 86 Ca 0.23 -0.11 -0.25 0.00 0.04 0.00 0.00 61.00 60.91 1tsh s PRO 86 Cb -0.15 -2.15 -0.19 0.00 0.04 0.00 0.00 34.50 32.05 1tsh s PRO 86 CO 0.17 -1.18 1.09 0.35 0.04 0.00 0.00 177.00 177.47 1tsh h PHE 87 N -0.59 -0.08 -4.10 0.56 3.57 -1.55 -3.47 116.94 111.28 1tsh h PHE 87 Ca -0.45 -0.00 -0.46 0.00 3.53 0.00 0.00 57.97 60.59 1tsh h PHE 87 Cb 1.30 0.03 -0.00 0.00 2.79 0.00 0.00 35.95 40.07 1tsh h PHE 87 CO 0.37 0.44 0.34 -1.01 -2.23 0.00 0.00 178.31 176.22 1tsh s HIS 88 N -3.80 3.39 0.10 0.41 3.76 -1.26 -4.98 115.29 112.91 1tsh s HIS 88 Ca -0.15 1.50 -0.05 0.00 -0.15 0.00 0.00 55.06 56.21 1tsh s HIS 88 Cb 0.01 -2.79 -0.18 0.00 1.11 0.00 0.00 32.58 30.72 1tsh s HIS 88 CO 0.61 -0.23 1.22 0.93 -0.85 0.00 0.00 174.74 176.42 1tsh h GLU 89 N 1.39 0.35 0.00 1.40 4.39 -1.98 -3.38 114.58 116.76 1tsh h GLU 89 Ca -0.48 -0.47 0.22 0.00 0.34 0.00 0.00 59.36 58.97 1tsh h GLU 89 Cb 1.18 0.15 -0.04 0.00 -0.10 0.00 0.00 28.75 29.95 1tsh h GLU 89 CO 0.61 1.17 0.68 -2.39 -1.16 0.00 0.00 179.01 177.92 1tsh n HIS 90 N -3.65 -1.05 -5.12 4.33 1.44 -1.26 -3.70 115.22 106.21 1tsh n HIS 90 Ca -0.08 -1.09 -0.30 0.00 -2.01 0.00 0.00 57.72 54.24 1tsh n HIS 90 Cb 0.93 0.52 -0.17 0.00 0.12 0.00 0.00 29.99 31.39 1tsh n HIS 90 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53 1tsh s ALA 91 N -2.02 1.99 -0.05 1.59 0.00 -0.68 -4.88 121.76 117.71 1tsh s ALA 91 Ca 0.25 -0.90 0.04 0.00 0.00 0.00 0.00 51.96 51.35 1tsh s ALA 91 Cb -0.02 -0.70 -0.00 0.00 0.00 0.00 0.00 23.12 22.39 1tsh s ALA 91 CO 0.04 0.31 -0.16 -1.21 0.00 0.00 0.00 175.76 174.73 1tsh s GLU 92 N 0.18 1.78 -0.17 0.00 8.01 -1.26 -0.30 118.70 126.94 1tsh s GLU 92 Ca -0.12 -0.58 0.01 0.00 0.01 0.00 0.00 54.97 54.29 1tsh s GLU 92 Cb -0.16 -1.53 0.02 0.00 -4.31 0.00 0.00 34.13 28.15 1tsh s GLU 92 CO 0.06 0.21 -0.20 0.08 0.01 0.00 0.00 175.26 175.42 1tsh s VAL 93 N 0.13 2.00 -0.12 2.63 1.01 0.49 -4.96 120.40 121.58 1tsh s VAL 93 Ca -0.06 -0.91 0.02 0.00 0.00 0.00 0.00 61.98 61.03 1tsh s VAL 93 Cb -0.12 -1.81 -0.01 0.00 0.00 0.00 0.00 36.38 34.45 1tsh s VAL 93 CO 0.03 0.53 -0.18 -0.69 0.00 0.00 0.00 175.10 174.78 1tsh s VAL 94 N 1.22 2.53 0.12 2.92 1.01 -1.26 -0.58 120.40 126.36 1tsh s VAL 94 Ca 0.03 -0.84 -0.16 0.00 0.00 0.00 0.00 61.98 61.00 1tsh s VAL 94 Cb -0.13 -2.02 0.03 0.00 0.00 0.00 0.00 36.38 34.26 1tsh s VAL 94 CO -0.11 0.54 0.40 0.72 0.00 0.00 0.00 175.10 176.65 1tsh s PHE 95 N 0.42 -0.20 -0.01 5.22 -0.71 -0.37 -4.98 117.98 117.35 1tsh s PHE 95 Ca -0.14 -0.11 -0.17 0.00 -1.04 0.00 0.00 56.93 55.47 1tsh s PHE 95 Cb -0.17 0.25 -0.06 0.00 -1.21 0.00 0.00 43.02 41.84 1tsh s PHE 95 CO 0.06 -0.70 0.47 0.99 -1.34 0.00 0.00 175.22 174.71 1tsh s THR 96 N -3.77 4.99 0.11 -4.49 2.01 -1.26 -0.35 115.64 112.89 1tsh s THR 96 Ca 0.03 0.98 0.07 0.00 0.31 0.00 0.00 61.69 63.07 1tsh s THR 96 Cb 0.02 -3.79 -0.04 0.00 0.01 0.00 0.00 72.50 68.70 1tsh s THR 96 CO -0.12 0.50 -0.17 0.00 -0.69 0.00 0.00 174.62 174.14 1tsh s ALA 97 N -0.61 1.63 -1.87 7.40 0.00 0.12 -4.84 121.76 123.58 1tsh s ALA 97 Ca 0.26 -1.25 0.00 0.00 0.00 0.00 0.00 51.96 50.96 1tsh s ALA 97 Cb -0.17 -0.16 0.00 0.00 0.00 0.00 0.00 23.12 22.79 1tsh s ALA 97 CO 0.14 0.23 0.00 0.09 0.00 0.00 0.00 175.76 176.22 1tsh n ASN 98 N 0.82 -5.15 0.15 0.00 3.02 -1.26 -2.33 115.26 110.51 1tsh n ASN 98 Ca -0.18 0.31 0.00 0.00 -0.03 0.00 0.00 54.58 54.69 1tsh n ASN 98 Cb 0.55 -4.48 0.24 0.00 -0.61 0.00 0.00 39.78 35.48 1tsh n ASN 98 CO 0.00 0.00 0.00 -2.24 -2.62 0.00 0.00 177.26 172.40 1tsh h ASP 99 N 0.00 0.01 -1.24 6.41 2.03 -1.92 -2.98 116.42 118.72 1tsh h ASP 99 Ca -0.41 -0.00 -0.62 0.00 -0.73 0.00 0.00 57.03 55.26 1tsh h ASP 99 Cb 1.27 -0.00 -0.38 0.00 -0.83 0.00 0.00 39.33 39.39 1tsh h ASP 99 CO 0.55 0.53 -0.18 -1.20 -1.03 0.00 0.00 179.24 177.91 1tsh n SER 100 N -3.92 5.78 0.00 4.15 7.64 -1.26 -5.04 113.62 120.97 1tsh n SER 100 Ca -0.01 -3.76 0.00 0.00 1.01 0.00 0.00 58.87 56.10 1tsh n SER 100 Cb 0.53 -0.61 0.00 0.00 -1.01 0.00 0.00 64.21 63.12 1tsh n SER 100 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1tsh n GLY 101 N -0.65 0.47 3.76 0.23 0.00 -1.13 -4.97 105.19 102.91 1tsh n GLY 101 Ca 0.47 -1.84 -0.41 0.00 0.00 0.00 0.00 46.02 44.24 1tsh n GLY 101 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1tsh s PRO 102 N -2.18 4.30 0.20 1.61 0.04 -1.26 -4.23 135.00 133.47 1tsh s PRO 102 Ca 0.00 2.27 0.00 0.00 0.04 0.00 0.00 61.00 63.31 1tsh s PRO 102 Cb 0.00 -3.08 -0.04 0.00 0.04 0.00 0.00 34.50 31.41 1tsh s PRO 102 CO 0.00 -0.30 0.08 1.03 0.04 0.00 0.00 177.00 177.85 1tsh s ARG 103 N -1.24 1.19 -0.16 4.56 1.81 -1.26 -4.60 118.95 119.25 1tsh s ARG 103 Ca 0.53 -1.62 -0.04 0.00 -1.72 0.00 0.00 55.73 52.89 1tsh s ARG 103 Cb -0.41 0.02 -0.03 0.00 -0.45 0.00 0.00 34.95 34.08 1tsh s ARG 103 CO 0.50 -0.29 -0.03 1.03 -0.68 0.00 0.00 175.30 175.83 1tsh s ARG 104 N -4.06 3.69 -0.08 3.54 0.52 0.08 -4.81 118.95 117.83 1tsh s ARG 104 Ca 0.33 -0.51 0.05 0.00 -0.52 0.00 0.00 55.73 55.08 1tsh s ARG 104 Cb 0.07 -2.94 -0.01 0.00 0.52 0.00 0.00 34.95 32.59 1tsh s ARG 104 CO 0.09 0.24 -0.22 0.71 0.02 0.00 0.00 175.30 176.14 1tsh s TYR 105 N 0.38 2.54 -0.17 -0.53 1.51 0.85 -0.95 117.35 120.98 1tsh s TYR 105 Ca -0.03 -0.73 0.01 0.00 -1.01 0.00 0.00 57.07 55.31 1tsh s TYR 105 Cb -0.14 -1.66 0.02 0.00 -0.11 0.00 0.00 41.96 40.08 1tsh s TYR 105 CO 0.03 -0.22 -0.16 0.99 -1.11 0.00 0.00 175.55 175.07 1tsh s THR 106 N -0.04 1.80 -0.27 -0.71 2.01 -0.04 -1.60 115.64 116.79 1tsh s THR 106 Ca -0.06 -0.83 -0.09 0.00 0.31 0.00 0.00 61.69 61.02 1tsh s THR 106 Cb -0.15 -1.68 -0.03 0.00 0.01 0.00 0.00 72.50 70.65 1tsh s THR 106 CO 0.05 0.45 0.13 -0.63 -0.69 0.00 0.00 174.62 173.93 1tsh s ILE 107 N 1.38 4.72 -0.01 1.82 -1.09 -0.08 -0.99 121.20 126.96 1tsh s ILE 107 Ca 0.04 -0.08 0.04 0.00 -2.23 0.00 0.00 60.65 58.42 1tsh s ILE 107 Cb -0.13 -3.25 -0.03 0.00 -1.58 0.00 0.00 42.46 37.46 1tsh s ILE 107 CO -0.11 0.27 -0.11 0.00 -1.23 0.00 0.00 174.94 173.76 1tsh s ALA 108 N 1.67 2.83 -0.01 9.38 0.00 -0.32 -1.39 121.76 133.92 1tsh s ALA 108 Ca 0.06 -1.03 0.02 0.00 0.00 0.00 0.00 51.96 51.01 1tsh s ALA 108 Cb -0.16 -1.02 0.00 0.00 0.00 0.00 0.00 23.12 21.95 1tsh s ALA 108 CO 0.07 0.59 -0.06 0.00 0.00 0.00 0.00 175.76 176.36 1tsh s ALA 109 N -0.89 0.53 -0.19 0.00 0.00 -0.10 -1.71 121.76 119.40 1tsh s ALA 109 Ca 0.15 -0.22 -0.01 0.00 0.00 0.00 0.00 51.96 51.88 1tsh s ALA 109 Cb -0.11 -0.18 0.01 0.00 0.00 0.00 0.00 23.12 22.84 1tsh s ALA 109 CO 0.05 0.10 -0.14 -1.17 0.00 0.00 0.00 175.76 174.60 1tsh s LEU 110 N 0.04 2.43 -0.11 0.00 2.96 0.31 -1.33 118.68 122.98 1tsh s LEU 110 Ca -0.00 -0.54 -0.03 0.00 -0.22 0.00 0.00 54.13 53.34 1tsh s LEU 110 Cb -0.04 -1.58 -0.03 0.00 0.50 0.00 0.00 46.19 45.04 1tsh s LEU 110 CO -0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.35 174.27 1tsh s LEU 111 N 1.31 3.55 0.08 -0.68 1.43 0.92 -1.82 118.68 123.48 1tsh s LEU 111 Ca 0.04 0.08 0.02 0.00 -1.03 0.00 0.00 54.13 53.24 1tsh s LEU 111 Cb -0.14 -1.83 -0.04 0.00 0.03 0.00 0.00 46.19 44.21 1tsh s LEU 111 CO -0.08 0.31 -0.07 -0.44 0.23 0.00 0.00 176.35 176.30 1tsh s SER 112 N -0.46 1.06 0.35 2.29 0.01 0.14 -0.66 113.70 116.42 1tsh s SER 112 Ca 0.08 -0.89 0.08 0.00 1.31 0.00 0.00 55.95 56.53 1tsh s SER 112 Cb -0.12 0.08 0.80 0.00 0.21 0.00 0.00 66.02 66.99 1tsh s SER 112 CO 0.02 -0.40 1.85 -0.65 0.41 0.00 0.00 173.24 174.47 1tsh h PRO 113 N 3.35 0.70 -0.10 12.44 0.11 -1.99 -2.83 132.00 143.68 1tsh h PRO 113 Ca -0.35 -0.04 -0.00 0.00 0.11 0.00 0.00 66.00 65.71 1tsh h PRO 113 Cb 1.17 -0.16 -0.00 0.00 0.11 0.00 0.00 31.00 32.13 1tsh h PRO 113 CO 0.59 0.46 -0.01 0.66 -0.21 0.00 0.00 178.00 179.49 1tsh n TYR 114 N -4.58 0.35 -3.53 0.65 4.02 -1.26 -1.26 117.16 111.55 1tsh n TYR 114 Ca 0.18 -0.97 -0.12 0.00 -0.01 0.00 0.00 57.90 56.98 1tsh n TYR 114 Cb 0.48 -0.21 -0.04 0.00 -0.02 0.00 0.00 39.34 39.55 1tsh n TYR 114 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 176.86 176.30 1tsh s SER 115 N -2.55 -0.47 -0.05 7.72 0.15 -1.07 -4.97 113.70 112.47 1tsh s SER 115 Ca 0.36 0.35 -0.22 0.00 0.70 0.00 0.00 55.95 57.14 1tsh s SER 115 Cb 0.30 0.42 0.05 0.00 -1.71 0.00 0.00 66.02 65.08 1tsh s SER 115 CO 0.05 -0.56 0.49 -0.72 1.20 0.00 0.00 173.24 173.70 1tsh s TYR 116 N -1.92 -0.42 0.07 3.44 -0.85 -1.26 -0.68 117.35 115.73 1tsh s TYR 116 Ca -0.02 0.74 0.08 0.00 -0.52 0.00 0.00 57.07 57.34 1tsh s TYR 116 Cb -0.01 0.24 -0.03 0.00 0.38 0.00 0.00 41.96 42.54 1tsh s TYR 116 CO -0.00 -0.47 -0.23 -1.12 -1.52 0.00 0.00 175.55 172.21 1tsh s SER 117 N -1.12 2.71 0.00 -0.18 0.01 -0.75 -4.97 113.70 109.41 1tsh s SER 117 Ca -0.11 -0.60 0.00 0.00 1.31 0.00 0.00 55.95 56.55 1tsh s SER 117 Cb -0.03 -0.21 -0.00 0.00 0.21 0.00 0.00 66.02 65.99 1tsh s SER 117 CO 0.06 0.16 -0.02 0.28 0.41 0.00 0.00 173.24 174.14 1tsh s THR 118 N -0.91 0.11 0.08 1.44 -1.32 -1.26 -0.53 115.64 113.25 1tsh s THR 118 Ca 0.09 -0.15 -0.00 0.00 -1.21 0.00 0.00 61.69 60.42 1tsh s THR 118 Cb -0.09 -0.12 -0.04 0.00 -1.51 0.00 0.00 72.50 70.74 1tsh s THR 118 CO 0.03 -0.02 -0.03 0.28 -2.21 0.00 0.00 174.62 172.67 1tsh s THR 119 N -0.17 0.38 -0.00 5.08 -1.32 -0.69 -5.00 115.64 113.91 1tsh s THR 119 Ca -0.01 -1.87 0.06 0.00 -1.21 0.00 0.00 61.69 58.66 1tsh s THR 119 Cb -0.01 -1.66 -0.02 0.00 -1.51 0.00 0.00 72.50 69.30 1tsh s THR 119 CO -0.00 -0.88 -0.19 0.00 -2.21 0.00 0.00 174.62 171.34 1tsh s ALA 120 N -3.83 1.58 -0.22 11.08 0.00 -1.26 -1.18 121.76 127.94 1tsh s ALA 120 Ca 0.11 -0.85 0.02 0.00 0.00 0.00 0.00 51.96 51.24 1tsh s ALA 120 Cb 0.07 -0.38 0.04 0.00 0.00 0.00 0.00 23.12 22.85 1tsh s ALA 120 CO -0.06 0.38 -0.15 0.08 0.00 0.00 0.00 175.76 176.00 1tsh s VAL 121 N -0.51 2.06 -0.24 0.00 1.01 -0.16 -4.98 120.40 117.58 1tsh s VAL 121 Ca 0.07 -1.24 -0.05 0.00 0.00 0.00 0.00 61.98 60.76 1tsh s VAL 121 Cb -0.08 -2.02 -0.01 0.00 0.00 0.00 0.00 36.38 34.28 1tsh s VAL 121 CO -0.00 0.26 -0.01 -0.69 0.00 0.00 0.00 175.10 174.66 1tsh s VAL 122 N 1.22 3.59 0.12 2.92 1.01 -1.26 -0.86 120.40 127.14 1tsh s VAL 122 Ca -0.02 -0.48 0.08 0.00 0.00 0.00 0.00 61.98 61.56 1tsh s VAL 122 Cb -0.16 -2.68 -0.04 0.00 0.00 0.00 0.00 36.38 33.50 1tsh s VAL 122 CO -0.09 0.36 -0.11 -0.89 0.00 0.00 0.00 175.10 174.37 1tsh s THR 123 N 1.50 3.29 -0.34 3.92 2.01 -0.13 -4.95 115.64 120.94 1tsh s THR 123 Ca 0.05 -1.36 -0.10 0.00 0.31 0.00 0.00 61.69 60.60 1tsh s THR 123 Cb -0.15 -2.55 0.01 0.00 0.01 0.00 0.00 72.50 69.82 1tsh s THR 123 CO -0.01 0.07 0.18 0.21 -0.69 0.00 0.00 174.62 174.38 1tsh s ASN 124 N -2.31 5.63 0.41 3.53 2.47 -1.26 -0.75 114.94 122.66 1tsh s ASN 124 Ca 0.22 -0.74 -0.25 0.00 0.42 0.00 0.00 52.86 52.51 1tsh s ASN 124 Cb -0.11 -2.01 -0.11 0.00 -1.45 0.00 0.00 41.25 37.58 1tsh s ASN 124 CO 0.14 -0.28 1.06 -0.81 -3.72 0.00 0.00 177.10 173.49 1tsh n PRO 125 N 4.99 1.47 -3.46 0.43 -0.04 -1.26 -5.00 135.00 132.12 1tsh n PRO 125 Ca -0.13 0.53 -0.16 0.00 -0.04 0.00 0.00 63.50 63.70 1tsh n PRO 125 Cb 0.48 -2.09 -0.12 0.00 -0.04 0.00 0.00 33.50 31.73 1tsh n PRO 125 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 1tsh s LYS 126 N -2.00 0.23 0.00 0.54 2.20 -1.26 -5.14 119.74 114.31 1tsh s LYS 126 Ca 0.62 0.31 0.00 0.00 -0.36 0.00 0.00 55.97 56.54 1tsh s LYS 126 Cb -0.56 -0.98 0.00 0.00 -1.51 0.00 0.00 37.83 34.78 1tsh s LYS 126 CO 0.57 -0.64 0.00 -1.91 -0.36 0.00 0.00 175.35 173.02