============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 3 0.840 64.058 101.463 68.937 -99.200 -91.000 TYR 8 0.840 72.969 89.876 71.801 -99.200 -91.000 TYR 45 0.840 59.579 95.154 76.436 -99.200 -91.000 TYR 59 0.840 75.950 91.585 67.604 -99.200 -91.000 HIS 62 0.900 79.892 95.051 62.847 -99.200 -91.000 PHE 68 1.000 87.008 92.033 51.829 -99.200 -91.000 HIS 71 0.900 92.508 89.446 59.981 -99.200 -91.000 HIS 72 0.900 92.082 88.931 53.938 -99.200 -91.000 TYR 75 0.840 88.485 99.809 54.923 -99.200 -91.000 HIS 81 0.900 83.026 106.038 63.801 -99.200 -91.000 HIS 89 0.900 73.125 98.623 58.347 -99.200 -91.000 HIS 94 0.900 76.118 84.695 46.268 -99.200 -91.000 PHE 95 1.000 80.303 91.161 49.620 -99.200 -91.000 TYR 105 0.840 83.973 78.120 55.491 -99.200 -91.000 HIS 111 0.900 87.160 95.283 66.658 -99.200 -91.000 HIS 126 0.900 87.759 85.008 74.034 -99.200 -91.000 TYR 139 0.840 92.763 87.774 85.033 -99.200 -91.000 HIS 145 0.900 80.212 96.135 73.894 -99.200 -91.000 PHE 148 1.000 86.270 106.248 66.518 -99.200 -91.000 TYR 153 0.840 90.089 104.553 77.940 -99.200 -91.000 PHE 167 1.000 91.850 92.861 88.397 -99.200 -91.000 TYR 170 0.840 86.230 98.160 91.915 -99.200 -91.000 PHE 173 1.000 85.399 106.625 98.770 -99.200 -91.000 HIS 175 0.900 82.877 103.826 92.912 -99.200 -91.000 TYR 177 0.840 86.860 97.860 87.773 -99.200 -91.000 TYR 197 0.840 83.247 91.063 77.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hruB1 GLU 6 HA 0.03 0.05 0.19 -0.75 4.29 3.81 3hruB1 GLU 6 HB2 0.03 -0.09 0.14 -0.04 2.09 2.13 3hruB1 GLU 6 HB3 0.01 0.08 0.01 -0.04 1.99 2.05 3hruB1 GLU 6 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 3hruB1 GLU 6 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 3hruB1 ASP 7 H 0.08 0.20 0.11 -0.55 8.40 8.24 3hruB1 ASP 7 HA 0.03 0.12 0.34 -0.75 4.63 4.37 3hruB1 ASP 7 HB2 0.05 0.04 0.01 -0.04 2.71 2.77 3hruB1 ASP 7 HB3 -0.01 0.05 0.11 -0.04 2.70 2.81 3hruB1 TYR 8 H 0.23 0.13 -0.27 -0.55 8.29 7.82 3hruB1 TYR 8 HA 0.00 0.18 0.51 -0.75 4.56 4.49 3hruB1 TYR 8 HB2 -0.03 0.01 0.04 -0.04 3.06 3.05 3hruB1 TYR 8 HB3 -0.04 -0.01 -0.11 -0.04 2.98 2.78 3hruB1 TYR 8 HD2 -0.03 -0.06 -0.07 -0.04 7.15 6.95 3hruB1 TYR 8 HE2 -0.02 0.04 -0.12 -0.04 6.85 6.71 3hruB1 LEU 9 H 0.10 0.23 -0.21 -0.55 8.37 7.95 3hruB1 LEU 9 HA 0.06 0.01 0.27 -0.75 4.35 3.94 3hruB1 LEU 9 HB2 0.04 0.16 0.00 -0.04 1.64 1.80 3hruB1 LEU 9 HB3 0.03 -0.02 -0.06 -0.04 1.64 1.55 3hruB1 LEU 9 HG 0.04 0.01 -0.00 -0.04 1.64 1.66 3hruB1 LEU 9 HD13 0.02 0.02 -0.01 -0.04 0.93 0.91 3hruB1 LEU 9 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 3hruB1 LYS 10 H 0.06 0.25 -0.39 -0.55 8.42 7.79 3hruB1 LYS 10 HA 0.11 0.02 0.37 -0.75 4.32 4.06 3hruB1 LYS 10 HB2 0.05 0.10 -0.01 -0.04 1.87 1.97 3hruB1 LYS 10 HB3 0.12 -0.01 0.03 -0.04 1.79 1.89 3hruB1 LYS 10 HG2 0.07 -0.02 0.02 -0.04 1.46 1.49 3hruB1 LYS 10 HG3 0.05 -0.02 -0.05 -0.04 1.46 1.40 3hruB1 LYS 10 HD2 0.04 0.07 0.09 -0.04 1.69 1.85 3hruB1 LYS 10 HD3 0.08 -0.02 0.00 -0.04 1.68 1.70 3hruB1 LYS 10 HE2 0.08 0.01 -0.05 -0.04 2.99 2.99 3hruB1 LYS 10 HE3 0.04 -0.06 -0.18 -0.04 2.99 2.75 3hruB1 CYS 11 H 0.01 0.28 -0.25 -0.55 8.50 8.00 3hruB1 CYS 11 HA 0.04 0.03 0.50 -0.75 4.58 4.40 3hruB1 CYS 11 HB2 -0.10 0.03 0.10 -0.04 2.97 2.96 3hruB1 CYS 11 HB3 -0.08 0.14 0.18 -0.04 2.97 3.16 3hruB1 LEU 12 H 0.06 0.44 -0.07 -0.55 8.37 8.25 3hruB1 LEU 12 HA 0.05 0.02 0.29 -0.75 4.35 3.96 3hruB1 LEU 12 HB2 0.06 -0.00 0.05 -0.04 1.64 1.71 3hruB1 LEU 12 HB3 0.06 -0.01 -0.07 -0.04 1.64 1.59 3hruB1 LEU 12 HG 0.03 0.02 -0.04 -0.04 1.64 1.61 3hruB1 LEU 12 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 3hruB1 LEU 12 HD23 -0.09 -0.03 -0.13 -0.04 0.89 0.60 3hruB1 TYR 13 H 0.17 0.47 -0.38 -0.55 8.29 8.00 3hruB1 TYR 13 HA -0.00 0.06 0.60 -0.75 4.56 4.46 3hruB1 TYR 13 HB2 -0.05 -0.09 0.03 -0.04 3.06 2.90 3hruB1 TYR 13 HB3 -0.05 0.14 0.07 -0.04 2.98 3.10 3hruB1 TYR 13 HD2 -0.09 0.01 -0.07 -0.04 7.15 6.96 3hruB1 TYR 13 HE2 -0.17 0.01 -0.01 -0.04 6.85 6.64 3hruB1 GLU 14 H 0.09 0.42 -0.20 -0.55 8.60 8.36 3hruB1 GLU 14 HA -0.06 0.07 0.50 -0.75 4.29 4.06 3hruB1 GLU 14 HB2 0.09 0.14 0.25 -0.04 2.09 2.53 3hruB1 GLU 14 HB3 0.10 -0.03 0.01 -0.04 1.99 2.02 3hruB1 GLU 14 HG2 0.29 0.11 0.04 -0.04 2.34 2.73 3hruB1 GLU 14 HG3 0.18 -0.06 0.02 -0.04 2.34 2.45 3hruB1 LEU 15 H 0.01 0.34 0.01 -0.55 8.37 8.18 3hruB1 LEU 15 HA -0.02 0.12 0.51 -0.75 4.35 4.22 3hruB1 LEU 15 HB2 0.01 0.05 -0.03 -0.04 1.64 1.62 3hruB1 LEU 15 HB3 -0.00 -0.03 0.07 -0.04 1.64 1.64 3hruB1 LEU 15 HG 0.02 0.09 0.10 -0.04 1.64 1.80 3hruB1 LEU 15 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 3hruB1 LEU 15 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.79 3hruB1 GLY 16 H -0.08 0.07 -0.72 -0.55 8.43 7.16 3hruB1 GLY 16 HA2 -0.03 0.05 0.39 -0.51 4.01 3.91 3hruB1 GLY 16 HA3 -0.10 0.02 0.23 -0.51 4.01 3.66 3hruB1 THR 17 H -0.14 0.25 -0.30 -0.55 8.28 7.54 3hruB1 THR 17 HA -0.05 0.06 0.37 -0.75 4.39 4.01 3hruB1 THR 17 HB -0.01 0.07 0.10 -0.04 4.32 4.44 3hruB1 THR 17 HG23 0.04 -0.02 0.07 -0.04 1.22 1.27 3hruB1 ASN 20 HA -0.01 -0.08 0.27 -0.75 4.76 4.20 3hruB1 ASN 20 HB2 -0.00 -0.32 0.22 -0.04 2.88 2.74 3hruB1 ASN 20 HB3 -0.01 -0.05 0.14 -0.04 2.79 2.84 3hruB1 ASN 20 HD21 -0.02 -0.08 -13.02 -0.04 7.03 -6.14 3hruB1 ASN 20 HD22 -0.01 -0.05 1.36 -0.04 7.74 9.00 3hruB1 LYS 21 H 0.00 0.21 0.15 -0.55 8.42 8.23 3hruB1 LYS 21 HA 0.01 0.13 0.27 -0.75 4.32 3.97 3hruB1 LYS 21 HB2 0.00 -0.07 -0.08 -0.04 1.87 1.68 3hruB1 LYS 21 HB3 0.01 -0.11 -0.10 -0.04 1.79 1.55 3hruB1 LYS 21 HG2 -0.00 0.03 0.13 -0.04 1.46 1.58 3hruB1 LYS 21 HG3 -0.00 0.20 0.23 -0.04 1.46 1.85 3hruB1 LYS 21 HD2 -0.00 -0.08 -0.01 -0.04 1.69 1.56 3hruB1 LYS 21 HD3 -0.00 -0.08 -0.03 -0.04 1.68 1.52 3hruB1 LYS 21 HE2 -0.01 0.13 0.04 -0.04 2.99 3.11 3hruB1 LYS 21 HE3 -0.01 0.02 0.06 -0.04 2.99 3.02 3hruB1 ILE 22 H 0.03 0.25 -0.00 -0.55 8.25 7.98 3hruB1 ILE 22 HA 0.06 0.15 0.97 -0.75 4.18 4.60 3hruB1 ILE 22 HB 0.13 -0.06 0.25 -0.04 1.89 2.17 3hruB1 ILE 22 HG12 0.06 0.22 -0.03 -0.04 1.49 1.70 3hruB1 ILE 22 HG13 0.11 -0.01 0.02 -0.04 1.21 1.29 3hruB1 ILE 22 HG23 0.21 -0.04 -0.19 -0.04 0.93 0.87 3hruB1 ILE 22 HD13 0.04 0.05 -0.20 -0.04 0.88 0.73 3hruB1 THR 23 H 0.06 0.18 0.17 -0.55 8.28 8.15 3hruB1 THR 23 HA 0.06 0.30 0.95 -0.75 4.39 4.95 3hruB1 THR 23 HB 0.04 -0.39 0.09 -0.04 4.32 4.02 3hruB1 THR 23 HG23 0.03 -0.04 0.10 -0.04 1.22 1.27 3hruB1 ASN 24 H 0.08 0.27 0.18 -0.55 8.53 8.51 3hruB1 ASN 24 HA 0.08 0.15 0.73 -0.75 4.76 4.96 3hruB1 ASN 24 HB2 0.06 0.02 0.13 -0.04 2.88 3.05 3hruB1 ASN 24 HB3 0.05 0.05 0.07 -0.04 2.79 2.91 3hruB1 ASN 24 HD21 0.12 0.01 -0.00 -0.04 7.03 7.12 3hruB1 ASN 24 HD22 0.06 0.02 0.02 -0.04 7.74 7.80 3hruB1 LYS 25 H 0.04 0.06 -0.09 -0.55 8.42 7.88 3hruB1 LYS 25 HA 0.03 0.19 0.69 -0.75 4.32 4.48 3hruB1 LYS 25 HB2 0.02 0.01 0.08 -0.04 1.87 1.94 3hruB1 LYS 25 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 3hruB1 LYS 25 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 3hruB1 LYS 25 HG3 0.02 0.02 0.08 -0.04 1.46 1.54 3hruB1 LYS 25 HD2 0.01 0.00 0.01 -0.04 1.69 1.68 3hruB1 LYS 25 HD3 0.01 0.01 -0.02 -0.04 1.68 1.65 3hruB1 LYS 25 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3hruB1 LYS 25 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 3hruB1 GLU 26 H 0.04 0.00 -0.30 -0.55 8.60 7.80 3hruB1 GLU 26 HA 0.02 0.16 0.64 -0.75 4.29 4.36 3hruB1 GLU 26 HB2 0.04 -0.19 0.18 -0.04 2.09 2.08 3hruB1 GLU 26 HB3 0.03 0.09 -0.01 -0.04 1.99 2.07 3hruB1 GLU 26 HG2 0.01 0.02 0.08 -0.04 2.34 2.41 3hruB1 GLU 26 HG3 0.02 -0.02 0.01 -0.04 2.34 2.30 3hruB1 ILE 27 H 0.06 0.11 -0.43 -0.55 8.25 7.44 3hruB1 ILE 27 HA 0.08 0.11 0.43 -0.75 4.18 4.04 3hruB1 ILE 27 HB 0.07 0.05 0.13 -0.04 1.89 2.10 3hruB1 ILE 27 HG12 0.13 -0.00 -0.03 -0.04 1.49 1.55 3hruB1 ILE 27 HG13 0.07 0.09 -0.01 -0.04 1.21 1.32 3hruB1 ILE 27 HG23 0.23 0.00 -0.18 -0.04 0.93 0.95 3hruB1 ILE 27 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.73 3hruB1 ALA 28 H 0.05 0.17 -0.26 -0.55 8.40 7.82 3hruB1 ALA 28 HA 0.08 0.21 0.33 -0.75 4.34 4.20 3hruB1 ALA 28 HB3 0.03 -0.01 0.08 -0.04 1.41 1.48 3hruB1 GLN 29 H 0.03 0.17 -0.44 -0.55 8.47 7.68 3hruB1 GLN 29 HA 0.01 0.05 0.21 -0.75 4.36 3.88 3hruB1 GLN 29 HB2 0.01 0.07 0.08 -0.04 2.15 2.26 3hruB1 GLN 29 HB3 0.00 0.01 0.01 -0.04 2.02 2.00 3hruB1 GLN 29 HG2 0.01 -0.02 0.03 -0.04 2.40 2.37 3hruB1 GLN 29 HG3 0.02 0.06 0.10 -0.04 2.39 2.53 3hruB1 GLN 29 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.86 3hruB1 GLN 29 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 3hruB1 LEU 30 H -0.00 0.28 -0.15 -0.55 8.37 7.95 3hruB1 LEU 30 HA -0.02 0.14 0.65 -0.75 4.35 4.37 3hruB1 LEU 30 HB2 -0.04 0.05 0.05 -0.04 1.64 1.66 3hruB1 LEU 30 HB3 -0.04 -0.02 0.15 -0.04 1.64 1.69 3hruB1 LEU 30 HG -0.01 -0.01 -0.04 -0.04 1.64 1.53 3hruB1 LEU 30 HD13 -0.00 -0.03 0.05 -0.04 0.93 0.90 3hruB1 LEU 30 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 3hruB1 MET 31 H -0.02 0.07 -0.41 -0.55 8.47 7.57 3hruB1 MET 31 HA -0.10 0.15 0.82 -0.75 4.52 4.64 3hruB1 MET 31 HB2 -0.08 0.07 -0.11 -0.04 2.15 1.99 3hruB1 MET 31 HB3 -0.38 -0.05 0.03 -0.04 2.03 1.59 3hruB1 MET 31 HG2 -0.20 -0.15 -0.56 -0.04 2.63 1.68 3hruB1 MET 31 HG3 -0.77 -0.08 -0.11 -0.04 2.56 1.57 3hruB1 MET 31 HE3 -0.79 0.01 -0.07 -0.04 2.10 1.21 3hruB1 GLN 32 H 0.02 0.50 0.13 -0.55 8.47 8.57 3hruB1 GLN 32 HA 0.02 0.00 0.46 -0.75 4.36 4.09 3hruB1 GLN 32 HB2 0.01 0.15 -0.34 -0.04 2.15 1.94 3hruB1 GLN 32 HB3 0.02 -0.05 -0.00 -0.04 2.02 1.94 3hruB1 GLN 32 HG2 0.00 -0.04 -0.06 -0.04 2.40 2.26 3hruB1 GLN 32 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 3hruB1 GLN 32 HE21 -0.00 0.12 0.07 -0.04 6.97 7.11 3hruB1 GLN 32 HE22 0.00 -0.11 0.04 -0.04 7.69 7.58 3hruB1 VAL 33 H 0.03 0.14 0.08 -0.55 8.24 7.95 3hruB1 VAL 33 HA 0.03 0.03 0.21 -0.75 4.13 3.64 3hruB1 VAL 33 HB 0.02 -0.05 0.12 -0.04 2.12 2.17 3hruB1 VAL 33 HG13 0.03 0.06 0.04 -0.04 0.97 1.05 3hruB1 VAL 33 HG23 0.09 0.09 -0.11 -0.04 0.95 0.98 3hruB1 MET 41 HA -0.12 -0.02 0.18 -0.75 4.52 3.81 3hruB1 MET 41 HB2 -0.39 0.11 0.08 -0.04 2.15 1.90 3hruB1 MET 41 HB3 -0.27 -0.23 0.20 -0.04 2.03 1.69 3hruB1 MET 41 HG2 -0.30 0.04 0.01 -0.04 2.63 2.33 3hruB1 MET 41 HG3 -0.15 -0.10 0.01 -0.04 2.56 2.27 3hruB1 MET 41 HE3 -0.07 -0.01 -0.01 -0.04 2.10 1.96 3hruB1 MET 42 H -0.18 0.19 0.07 -0.55 8.47 8.00 3hruB1 MET 42 HA -0.12 0.00 0.36 -0.75 4.52 4.01 3hruB1 MET 42 HB2 -0.05 0.05 -0.02 -0.04 2.15 2.09 3hruB1 MET 42 HB3 0.00 0.05 -0.05 -0.04 2.03 2.00 3hruB1 MET 42 HG2 -0.14 0.03 0.03 -0.04 2.63 2.50 3hruB1 MET 42 HG3 -0.07 0.05 -0.01 -0.04 2.56 2.49 3hruB1 MET 42 HE3 -0.23 -0.01 0.03 -0.04 2.10 1.85 3hruB1 LYS 43 H -0.03 0.37 0.42 -0.55 8.42 8.63 3hruB1 LYS 43 HA 0.01 0.04 0.47 -0.75 4.32 4.09 3hruB1 LYS 43 HB2 -0.00 0.00 0.17 -0.04 1.87 2.00 3hruB1 LYS 43 HB3 -0.01 0.07 0.09 -0.04 1.79 1.89 3hruB1 LYS 43 HG2 -0.00 -0.01 0.08 -0.04 1.46 1.50 3hruB1 LYS 43 HG3 0.01 -0.01 0.10 -0.04 1.46 1.51 3hruB1 LYS 43 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 3hruB1 LYS 43 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 3hruB1 LYS 43 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 3hruB1 LYS 43 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 3hruB1 LYS 44 H -0.04 0.46 -0.41 -0.55 8.42 7.88 3hruB1 LYS 44 HA -0.02 0.14 0.60 -0.75 4.32 4.29 3hruB1 LYS 44 HB2 -0.03 0.10 0.04 -0.04 1.87 1.93 3hruB1 LYS 44 HB3 -0.04 -0.08 -0.05 -0.04 1.79 1.58 3hruB1 LYS 44 HG2 -0.02 -0.02 -0.15 -0.04 1.46 1.23 3hruB1 LYS 44 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 3hruB1 LYS 44 HD2 -0.03 0.03 -0.00 -0.04 1.69 1.65 3hruB1 LYS 44 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 3hruB1 LYS 44 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 3hruB1 LYS 44 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 3hruB1 LEU 45 H -0.05 0.04 -0.32 -0.55 8.37 7.49 3hruB1 LEU 45 HA -0.01 0.08 0.29 -0.75 4.35 3.95 3hruB1 LEU 45 HB2 -0.07 -0.01 0.04 -0.04 1.64 1.56 3hruB1 LEU 45 HB3 -0.03 -0.00 -0.10 -0.04 1.64 1.47 3hruB1 LEU 45 HG -0.02 0.02 -0.04 -0.04 1.64 1.57 3hruB1 LEU 45 HD13 -0.04 0.02 -0.09 -0.04 0.93 0.78 3hruB1 LEU 45 HD23 -0.07 -0.03 -0.06 -0.04 0.89 0.70 3hruB1 LEU 46 H -0.00 0.53 -0.43 -0.55 8.37 7.92 3hruB1 LEU 46 HA 0.03 0.14 0.44 -0.75 4.35 4.21 3hruB1 LEU 46 HB2 0.04 0.07 0.04 -0.04 1.64 1.76 3hruB1 LEU 46 HB3 0.02 0.07 0.06 -0.04 1.64 1.76 3hruB1 LEU 46 HG 0.05 -0.04 -0.02 -0.04 1.64 1.59 3hruB1 LEU 46 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.85 3hruB1 LEU 46 HD23 0.07 0.02 0.02 -0.04 0.89 0.96 3hruB1 ALA 47 H 0.00 0.36 -0.16 -0.55 8.40 8.06 3hruB1 ALA 47 HA 0.01 0.10 0.58 -0.75 4.34 4.27 3hruB1 ALA 47 HB3 0.00 0.00 0.15 -0.04 1.41 1.52 3hruB1 GLU 48 H -0.00 0.67 -0.05 -0.55 8.60 8.68 3hruB1 GLU 48 HA 0.00 0.13 0.71 -0.75 4.29 4.37 3hruB1 GLU 48 HB2 -0.00 0.06 0.02 -0.04 2.09 2.13 3hruB1 GLU 48 HB3 0.00 -0.04 0.10 -0.04 1.99 2.01 3hruB1 GLU 48 HG2 -0.00 0.01 0.04 -0.04 2.34 2.35 3hruB1 GLU 48 HG3 -0.00 -0.00 -0.03 -0.04 2.34 2.26 3hruB1 GLU 49 H 0.01 0.14 -0.98 -0.55 8.60 7.22 3hruB1 GLU 49 HA 0.02 0.24 0.34 -0.75 4.29 4.14 3hruB1 GLU 49 HB2 0.01 0.05 -0.28 -0.04 2.09 1.82 3hruB1 GLU 49 HB3 0.01 -0.10 0.14 -0.04 1.99 1.99 3hruB1 GLU 49 HG2 0.01 0.06 0.07 -0.04 2.34 2.44 3hruB1 GLU 49 HG3 0.01 0.19 -0.18 -0.04 2.34 2.32 3hruB1 LEU 50 H 0.01 0.49 -0.12 -0.55 8.37 8.21 3hruB1 LEU 50 HA 0.01 -0.03 0.61 -0.75 4.35 4.19 3hruB1 LEU 50 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 3hruB1 LEU 50 HB3 0.01 -0.11 0.06 -0.04 1.64 1.57 3hruB1 LEU 50 HG 0.01 0.21 -0.20 -0.04 1.64 1.62 3hruB1 LEU 50 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.84 3hruB1 LEU 50 HD23 0.00 -0.00 -0.17 -0.04 0.89 0.68 3hruB1 LEU 51 H 0.03 0.36 0.02 -0.55 8.37 8.23 3hruB1 LEU 51 HA 0.06 -0.02 0.84 -0.75 4.35 4.48 3hruB1 LEU 51 HB2 0.10 0.19 0.02 -0.04 1.64 1.91 3hruB1 LEU 51 HB3 0.04 -0.09 -0.30 -0.04 1.64 1.24 3hruB1 LEU 51 HG 0.24 0.12 -0.23 -0.04 1.64 1.73 3hruB1 LEU 51 HD13 -0.12 -0.03 -0.15 -0.04 0.93 0.59 3hruB1 LEU 51 HD23 0.05 -0.01 -0.45 -0.04 0.89 0.44 3hruB1 ILE 52 H 0.09 0.58 0.27 -0.55 8.25 8.65 3hruB1 ILE 52 HA 0.07 0.16 0.65 -0.75 4.18 4.30 3hruB1 ILE 52 HB 0.02 -0.00 0.13 -0.04 1.89 1.99 3hruB1 ILE 52 HG12 0.04 0.02 -0.09 -0.04 1.49 1.43 3hruB1 ILE 52 HG13 0.02 -0.00 -0.34 -0.04 1.21 0.85 3hruB1 ILE 52 HG23 0.03 0.00 -0.14 -0.04 0.93 0.78 3hruB1 ILE 52 HD13 0.02 0.00 -0.09 -0.04 0.88 0.76 3hruB1 LYS 53 H 0.01 0.16 0.15 -0.55 8.42 8.18 3hruB1 LYS 53 HA -0.19 0.23 0.92 -0.75 4.32 4.53 3hruB1 LYS 53 HB2 -0.18 0.08 -0.00 -0.04 1.87 1.72 3hruB1 LYS 53 HB3 -0.14 0.00 0.04 -0.04 1.79 1.65 3hruB1 LYS 53 HG2 0.00 -0.04 0.10 -0.04 1.46 1.48 3hruB1 LYS 53 HG3 -0.03 -0.01 0.10 -0.04 1.46 1.48 3hruB1 LYS 53 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 3hruB1 LYS 53 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.58 3hruB1 LYS 53 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 3hruB1 LYS 53 HE3 -0.08 0.05 -0.01 -0.04 2.99 2.90 3hruB1 ASP 54 H -0.22 0.63 0.05 -0.55 8.40 8.31 3hruB1 ASP 54 HA -0.05 0.18 0.81 -0.75 4.63 4.82 3hruB1 ASP 54 HB2 -0.03 0.05 -0.30 -0.04 2.71 2.39 3hruB1 ASP 54 HB3 -0.05 -0.28 -0.26 -0.04 2.70 2.07 3hruB1 LYS 55 H -0.04 0.15 0.14 -0.55 8.42 8.11 3hruB1 LYS 55 HA -0.06 0.21 0.80 -0.75 4.32 4.51 3hruB1 LYS 55 HB2 -0.03 0.07 0.05 -0.04 1.87 1.92 3hruB1 LYS 55 HB3 -0.04 0.03 0.09 -0.04 1.79 1.83 3hruB1 LYS 55 HG2 -0.03 -0.09 0.18 -0.04 1.46 1.48 3hruB1 LYS 55 HG3 -0.02 0.05 0.06 -0.04 1.46 1.50 3hruB1 LYS 55 HD2 -0.02 0.04 0.02 -0.04 1.69 1.69 3hruB1 LYS 55 HD3 -0.02 0.01 0.04 -0.04 1.68 1.67 3hruB1 LYS 55 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 3hruB1 LYS 55 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 3hruB1 LYS 56 H -0.03 0.04 0.08 -0.55 8.42 7.96 3hruB1 LYS 56 HA -0.02 0.12 0.34 -0.75 4.32 4.01 3hruB1 LYS 56 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.92 3hruB1 LYS 56 HB3 -0.01 -0.09 0.11 -0.04 1.79 1.75 3hruB1 LYS 56 HG2 -0.01 0.09 -0.26 -0.04 1.46 1.25 3hruB1 LYS 56 HG3 -0.01 0.05 0.04 -0.04 1.46 1.49 3hruB1 LYS 56 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 3hruB1 LYS 56 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 3hruB1 LYS 56 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 3hruB1 LYS 56 HE3 -0.00 0.07 -0.04 -0.04 2.99 2.98 3hruB1 ALA 57 H -0.03 -0.16 -0.36 -0.55 8.40 7.30 3hruB1 ALA 57 HA -0.00 0.38 0.70 -0.75 4.34 4.67 3hruB1 ALA 57 HB3 0.00 0.01 -0.11 -0.04 1.41 1.27 3hruB1 GLY 58 H -0.07 0.02 -0.47 -0.55 8.43 7.37 3hruB1 GLY 58 HA2 -0.16 0.14 0.43 -0.51 4.01 3.91 3hruB1 GLY 58 HA3 -0.03 0.13 0.63 -0.51 4.01 4.23 3hruB1 TYR 59 H 0.09 0.56 -0.14 -0.55 8.29 8.25 3hruB1 TYR 59 HA 0.01 0.12 0.76 -0.75 4.56 4.70 3hruB1 TYR 59 HB2 0.02 -0.00 -0.00 -0.04 3.06 3.04 3hruB1 TYR 59 HB3 0.02 -0.00 -0.10 -0.04 2.98 2.87 3hruB1 TYR 59 HD2 0.02 0.04 -0.18 -0.04 7.15 6.98 3hruB1 TYR 59 HE2 0.01 -0.05 -0.14 -0.04 6.85 6.63 3hruB1 LEU 60 H 0.10 0.37 0.10 -0.55 8.37 8.39 3hruB1 LEU 60 HA 0.07 0.23 0.85 -0.75 4.35 4.74 3hruB1 LEU 60 HB2 0.04 -0.07 -0.05 -0.04 1.64 1.53 3hruB1 LEU 60 HB3 0.04 0.12 -0.09 -0.04 1.64 1.67 3hruB1 LEU 60 HG 0.02 -0.14 -0.25 -0.04 1.64 1.22 3hruB1 LEU 60 HD13 0.01 0.00 -0.10 -0.04 0.93 0.81 3hruB1 LEU 60 HD23 0.02 0.06 -0.04 -0.04 0.89 0.89 3hruB1 LEU 61 H 0.07 0.19 0.09 -0.55 8.37 8.18 3hruB1 LEU 61 HA 0.06 0.08 0.80 -0.75 4.35 4.53 3hruB1 LEU 61 HB2 0.07 0.01 0.15 -0.04 1.64 1.83 3hruB1 LEU 61 HB3 0.04 -0.04 0.13 -0.04 1.64 1.73 3hruB1 LEU 61 HG 0.08 0.05 -0.10 -0.04 1.64 1.63 3hruB1 LEU 61 HD13 0.11 0.01 -0.08 -0.04 0.93 0.92 3hruB1 LEU 61 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.81 3hruB1 THR 62 H 0.04 0.51 0.23 -0.55 8.28 8.51 3hruB1 THR 62 HA 0.03 0.12 0.47 -0.75 4.39 4.26 3hruB1 THR 62 HB 0.02 -0.06 0.11 -0.04 4.32 4.35 3hruB1 THR 62 HG23 0.03 0.01 -0.39 -0.04 1.22 0.83 3hruB1 ASP 63 H 0.01 0.18 0.12 -0.55 8.40 8.17 3hruB1 ASP 63 HA 0.01 0.10 0.30 -0.75 4.63 4.28 3hruB1 ASP 63 HB2 0.01 0.01 0.11 -0.04 2.71 2.80 3hruB1 ASP 63 HB3 0.00 0.03 -0.03 -0.04 2.70 2.67 3hruB1 LEU 64 H 0.01 0.10 -0.25 -0.55 8.37 7.67 3hruB1 LEU 64 HA -0.00 0.08 0.47 -0.75 4.35 4.15 3hruB1 LEU 64 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 3hruB1 LEU 64 HB3 0.01 0.05 -0.03 -0.04 1.64 1.62 3hruB1 LEU 64 HG 0.00 -0.01 0.00 -0.04 1.64 1.59 3hruB1 LEU 64 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 3hruB1 LEU 64 HD23 0.00 0.03 -0.02 -0.04 0.89 0.86 3hruB1 GLY 65 H 0.01 0.15 -0.18 -0.55 8.43 7.87 3hruB1 GLY 65 HA2 -0.00 0.00 0.50 -0.51 4.01 4.00 3hruB1 GLY 65 HA3 0.01 0.13 0.40 -0.51 4.01 4.03 3hruB1 LEU 66 H 0.00 0.40 -0.03 -0.55 8.37 8.20 3hruB1 LEU 66 HA -0.10 -0.04 0.24 -0.75 4.35 3.69 3hruB1 LEU 66 HB2 0.00 0.10 0.01 -0.04 1.64 1.71 3hruB1 LEU 66 HB3 -0.03 0.02 -0.09 -0.04 1.64 1.50 3hruB1 LEU 66 HG 0.07 -0.04 0.06 -0.04 1.64 1.69 3hruB1 LEU 66 HD13 0.05 0.03 -0.03 -0.04 0.93 0.95 3hruB1 LEU 66 HD23 -0.01 -0.01 0.07 -0.04 0.89 0.90 3hruB1 LYS 67 H -0.03 0.30 -0.81 -0.55 8.42 7.34 3hruB1 LYS 67 HA -0.04 0.09 0.64 -0.75 4.32 4.26 3hruB1 LYS 67 HB2 -0.01 0.12 0.19 -0.04 1.87 2.13 3hruB1 LYS 67 HB3 -0.01 -0.06 -0.04 -0.04 1.79 1.63 3hruB1 LYS 67 HG2 -0.02 0.03 -0.03 -0.04 1.46 1.40 3hruB1 LYS 67 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 3hruB1 LYS 67 HD2 -0.01 0.00 -0.10 -0.04 1.69 1.54 3hruB1 LYS 67 HD3 -0.02 -0.02 -0.28 -0.04 1.68 1.33 3hruB1 LYS 67 HE2 -0.01 0.13 -0.02 -0.04 2.99 3.05 3hruB1 LYS 67 HE3 -0.01 -0.09 -0.09 -0.04 2.99 2.76 3hruB1 LEU 68 H -0.02 0.57 0.28 -0.55 8.37 8.66 3hruB1 LEU 68 HA -0.01 -0.02 0.48 -0.75 4.35 4.05 3hruB1 LEU 68 HB2 -0.00 0.11 0.27 -0.04 1.64 1.98 3hruB1 LEU 68 HB3 -0.01 0.02 0.23 -0.04 1.64 1.84 3hruB1 LEU 68 HG 0.01 -0.03 0.08 -0.04 1.64 1.66 3hruB1 LEU 68 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 3hruB1 LEU 68 HD23 0.01 -0.03 -0.20 -0.04 0.89 0.63 3hruB1 VAL 69 H -0.08 0.41 -0.48 -0.55 8.24 7.54 3hruB1 VAL 69 HA -0.06 0.06 0.53 -0.75 4.13 3.91 3hruB1 VAL 69 HB -0.23 0.01 -0.16 -0.04 2.12 1.71 3hruB1 VAL 69 HG13 -0.65 0.01 -0.20 -0.04 0.97 0.09 3hruB1 VAL 69 HG23 -0.04 0.01 -0.23 -0.04 0.95 0.64 3hruB1 SER 70 H -0.16 0.49 -0.16 -0.55 8.46 8.08 3hruB1 SER 70 HA -0.24 -0.03 0.55 -0.75 4.49 4.02 3hruB1 SER 70 HB2 -0.16 -0.29 0.30 -0.04 3.95 3.76 3hruB1 SER 70 HB3 -0.10 0.23 0.40 -0.04 3.93 4.42 3hruB1 ASP 71 H -0.03 0.37 -0.60 -0.55 8.40 7.59 3hruB1 ASP 71 HA 0.02 0.12 0.65 -0.75 4.63 4.67 3hruB1 ASP 71 HB2 0.00 0.09 0.06 -0.04 2.71 2.82 3hruB1 ASP 71 HB3 0.02 0.14 0.08 -0.04 2.70 2.90 3hruB1 LEU 72 H 0.04 0.30 -0.07 -0.55 8.37 8.09 3hruB1 LEU 72 HA 0.08 0.04 0.44 -0.75 4.35 4.16 3hruB1 LEU 72 HB2 0.14 0.13 0.20 -0.04 1.64 2.07 3hruB1 LEU 72 HB3 0.13 -0.05 0.04 -0.04 1.64 1.72 3hruB1 LEU 72 HG 0.05 0.25 0.17 -0.04 1.64 2.06 3hruB1 LEU 72 HD13 0.08 -0.03 -0.01 -0.04 0.93 0.94 3hruB1 LEU 72 HD23 0.08 -0.02 0.00 -0.04 0.89 0.91 3hruB1 TYR 73 H 0.24 0.42 -0.24 -0.55 8.29 8.15 3hruB1 TYR 73 HA 0.02 0.02 0.42 -0.75 4.56 4.26 3hruB1 TYR 73 HB2 -0.08 0.08 0.09 -0.04 3.06 3.11 3hruB1 TYR 73 HB3 -0.02 0.05 -0.01 -0.04 2.98 2.96 3hruB1 TYR 73 HD2 -0.05 -0.03 -0.05 -0.04 7.15 6.98 3hruB1 TYR 73 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.78 3hruB1 ARG 74 H 0.11 0.29 -0.40 -0.55 8.46 7.90 3hruB1 ARG 74 HA 0.06 0.05 0.45 -0.75 4.34 4.14 3hruB1 ARG 74 HB2 0.04 0.21 0.13 -0.04 1.90 2.24 3hruB1 ARG 74 HB3 0.04 0.11 0.21 -0.04 1.80 2.11 3hruB1 ARG 74 HG2 0.02 -0.12 -0.25 -0.04 1.67 1.28 3hruB1 ARG 74 HG3 0.03 0.10 -0.08 -0.04 1.67 1.68 3hruB1 ARG 74 HD2 0.02 0.28 -0.24 -0.04 3.22 3.24 3hruB1 ARG 74 HD3 0.02 -0.09 -0.03 -0.04 3.22 3.09 3hruB1 LYS 75 H 0.06 0.73 -0.01 -0.55 8.42 8.65 3hruB1 LYS 75 HA 0.02 -0.03 0.38 -0.75 4.32 3.94 3hruB1 LYS 75 HB2 0.04 0.01 0.11 -0.04 1.87 1.99 3hruB1 LYS 75 HB3 0.05 0.08 0.16 -0.04 1.79 2.04 3hruB1 LYS 75 HG2 -0.00 -0.07 -0.09 -0.04 1.46 1.25 3hruB1 LYS 75 HG3 0.02 -0.08 0.04 -0.04 1.46 1.41 3hruB1 LYS 75 HD2 0.02 -0.07 0.01 -0.04 1.69 1.61 3hruB1 LYS 75 HD3 0.00 0.36 0.10 -0.04 1.68 2.10 3hruB1 LYS 75 HE2 0.04 -0.09 -0.03 -0.04 2.99 2.86 3hruB1 LYS 75 HE3 0.05 -0.06 -0.03 -0.04 2.99 2.91 3hruB1 HIS 76 H 0.11 0.55 -0.28 -0.55 8.41 8.24 3hruB1 HIS 76 HA -0.06 -0.01 0.26 -0.75 4.63 4.06 3hruB1 HIS 76 HB2 -0.11 0.03 0.09 -0.04 3.26 3.23 3hruB1 HIS 76 HB3 -0.14 0.06 0.15 -0.04 3.20 3.23 3hruB1 HIS 76 HD2 -0.15 0.03 -0.19 -0.04 6.97 6.62 3hruB1 HIS 76 HE1 -0.04 -0.02 -0.07 -0.04 7.75 7.58 3hruB1 ARG 77 H 0.06 0.70 -0.18 -0.55 8.46 8.48 3hruB1 ARG 77 HA -0.10 -0.05 0.42 -0.75 4.34 3.86 3hruB1 ARG 77 HB2 0.04 0.18 0.11 -0.04 1.90 2.19 3hruB1 ARG 77 HB3 0.01 -0.08 -0.06 -0.04 1.80 1.63 3hruB1 ARG 77 HG2 0.11 -0.15 -0.01 -0.04 1.67 1.59 3hruB1 ARG 77 HG3 0.09 0.17 0.09 -0.04 1.67 1.98 3hruB1 ARG 77 HD2 0.07 0.31 -0.20 -0.04 3.22 3.36 3hruB1 ARG 77 HD3 0.05 -0.16 -0.12 -0.04 3.22 2.96 3hruB1 LEU 78 H -0.02 0.68 -0.15 -0.55 8.37 8.33 3hruB1 LEU 78 HA -0.04 0.07 0.50 -0.75 4.35 4.13 3hruB1 LEU 78 HB2 -0.02 0.11 0.12 -0.04 1.64 1.82 3hruB1 LEU 78 HB3 -0.04 -0.08 -0.06 -0.04 1.64 1.41 3hruB1 LEU 78 HG -0.01 0.08 -0.00 -0.04 1.64 1.67 3hruB1 LEU 78 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.77 3hruB1 LEU 78 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.74 3hruB1 ILE 79 H -0.04 0.61 -0.03 -0.55 8.25 8.24 3hruB1 ILE 79 HA 0.06 -0.03 0.43 -0.75 4.18 3.89 3hruB1 ILE 79 HB -0.14 0.19 0.12 -0.04 1.89 2.02 3hruB1 ILE 79 HG12 -0.01 0.30 0.14 -0.04 1.49 1.89 3hruB1 ILE 79 HG13 -0.05 -0.04 0.01 -0.04 1.21 1.09 3hruB1 ILE 79 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.71 3hruB1 ILE 79 HD13 0.08 -0.04 -0.02 -0.04 0.88 0.86 3hruB1 GLU 80 H -0.17 0.41 -0.55 -0.55 8.60 7.74 3hruB1 GLU 80 HA -0.12 -0.05 0.33 -0.75 4.29 3.70 3hruB1 GLU 80 HB2 -0.37 0.19 0.14 -0.04 2.09 2.01 3hruB1 GLU 80 HB3 -0.13 0.16 0.18 -0.04 1.99 2.16 3hruB1 GLU 80 HG2 -0.04 -0.04 -0.04 -0.04 2.34 2.18 3hruB1 GLU 80 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.26 3hruB1 VAL 81 H -0.08 0.51 -0.08 -0.55 8.24 8.04 3hruB1 VAL 81 HA -0.26 -0.02 0.42 -0.75 4.13 3.51 3hruB1 VAL 81 HB -0.04 0.08 0.16 -0.04 2.12 2.28 3hruB1 VAL 81 HG13 -0.25 -0.01 -0.06 -0.04 0.97 0.62 3hruB1 VAL 81 HG23 -0.12 0.12 0.10 -0.04 0.95 1.01 3hruB1 PHE 82 H 0.10 0.68 -0.12 -0.55 8.34 8.45 3hruB1 PHE 82 HA 0.09 0.04 0.32 -0.75 4.62 4.31 3hruB1 PHE 82 HB2 -0.06 0.02 0.06 -0.04 3.15 3.13 3hruB1 PHE 82 HB3 -0.05 0.05 0.15 -0.04 3.06 3.17 3hruB1 PHE 82 HD2 -0.06 0.02 -0.04 -0.04 7.28 7.15 3hruB1 PHE 82 HE2 -0.04 0.00 -0.07 -0.04 7.38 7.24 3hruB1 PHE 82 HZ -0.00 0.00 -0.07 -0.04 7.32 7.21 3hruB1 LEU 83 H -0.04 0.73 -0.08 -0.55 8.37 8.43 3hruB1 LEU 83 HA -0.58 -0.03 0.31 -0.75 4.35 3.29 3hruB1 LEU 83 HB2 -0.22 0.13 0.11 -0.04 1.64 1.62 3hruB1 LEU 83 HB3 -0.75 -0.12 -0.01 -0.04 1.64 0.72 3hruB1 LEU 83 HG -0.05 0.15 0.09 -0.04 1.64 1.79 3hruB1 LEU 83 HD13 -0.16 -0.03 -0.06 -0.04 0.93 0.64 3hruB1 LEU 83 HD23 -0.51 -0.02 -0.03 -0.04 0.89 0.29 3hruB1 VAL 84 H -0.12 0.55 -0.31 -0.55 8.24 7.80 3hruB1 VAL 84 HA 0.01 0.09 0.51 -0.75 4.13 3.99 3hruB1 VAL 84 HB -0.11 0.12 0.19 -0.04 2.12 2.28 3hruB1 VAL 84 HG13 0.05 0.01 -0.19 -0.04 0.97 0.80 3hruB1 VAL 84 HG23 -0.02 -0.02 -0.09 -0.04 0.95 0.78 3hruB1 HIS 85 H -0.03 0.67 0.15 -0.55 8.41 8.66 3hruB1 HIS 85 HA -0.21 0.03 0.40 -0.75 4.63 4.10 3hruB1 HIS 85 HB2 -0.10 0.23 0.17 -0.04 3.26 3.52 3hruB1 HIS 85 HB3 -0.61 -0.03 0.00 -0.04 3.20 2.52 3hruB1 HIS 85 HD2 -0.01 0.02 0.01 -0.04 6.97 6.94 3hruB1 HIS 85 HE1 -0.06 -0.01 -0.02 -0.04 7.75 7.62 3hruB1 HIS 86 H -0.15 0.43 -0.15 -0.55 8.41 8.00 3hruB1 HIS 86 HA -0.08 0.23 0.98 -0.75 4.63 5.01 3hruB1 HIS 86 HB2 -0.41 0.09 0.08 -0.04 3.26 2.98 3hruB1 HIS 86 HB3 -0.14 -0.06 0.04 -0.04 3.20 3.00 3hruB1 HIS 86 HD2 -0.00 -0.02 -0.02 -0.04 6.97 6.88 3hruB1 HIS 86 HE1 0.11 0.03 -0.06 -0.04 7.75 7.79 3hruB1 LEU 87 H -0.26 0.25 -0.03 -0.55 8.37 7.79 3hruB1 LEU 87 HA -0.06 0.25 1.06 -0.75 4.35 4.84 3hruB1 LEU 87 HB2 -0.33 0.08 0.18 -0.04 1.64 1.53 3hruB1 LEU 87 HB3 0.14 -0.06 0.20 -0.04 1.64 1.87 3hruB1 LEU 87 HG -0.93 0.01 -0.15 -0.04 1.64 0.54 3hruB1 LEU 87 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.81 3hruB1 LEU 87 HD23 -0.13 0.03 -0.22 -0.04 0.89 0.53 3hruB1 GLY 88 H -0.03 0.21 -0.30 -0.55 8.43 7.76 3hruB1 GLY 88 HA2 0.01 0.10 0.29 -0.51 4.01 3.89 3hruB1 GLY 88 HA3 0.03 -0.00 0.36 -0.51 4.01 3.89 3hruB1 TYR 89 H 0.34 0.24 -0.35 -0.55 8.29 7.96 3hruB1 TYR 89 HA -0.01 -0.08 0.24 -0.75 4.56 3.96 3hruB1 TYR 89 HB2 -0.03 0.18 -0.21 -0.04 3.06 2.96 3hruB1 TYR 89 HB3 0.01 -0.08 -0.08 -0.04 2.98 2.79 3hruB1 TYR 89 HD2 -0.01 0.02 -0.20 -0.04 7.15 6.91 3hruB1 TYR 89 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 3hruB1 THR 90 H 0.02 -0.03 0.22 -0.55 8.28 7.94 3hruB1 THR 90 HA 0.05 0.35 0.87 -0.75 4.39 4.91 3hruB1 THR 90 HB 0.03 -0.08 0.19 -0.04 4.32 4.42 3hruB1 THR 90 HG23 0.00 0.07 0.01 -0.04 1.22 1.26 3hruB1 THR 91 H 0.05 0.26 0.15 -0.55 8.28 8.20 3hruB1 THR 91 HA 0.14 0.12 0.19 -0.75 4.39 4.08 3hruB1 THR 91 HB -0.05 0.01 -0.04 -0.04 4.32 4.21 3hruB1 THR 91 HG23 0.09 0.04 -0.01 -0.04 1.22 1.30 3hruB1 GLU 92 H 0.11 0.09 -0.21 -0.55 8.60 8.05 3hruB1 GLU 92 HA 0.51 0.12 0.44 -0.75 4.29 4.61 3hruB1 GLU 92 HB2 0.14 0.02 0.09 -0.04 2.09 2.30 3hruB1 GLU 92 HB3 0.10 0.03 0.01 -0.04 1.99 2.09 3hruB1 GLU 92 HG2 0.24 -0.01 0.08 -0.04 2.34 2.61 3hruB1 GLU 92 HG3 0.25 0.03 0.02 -0.04 2.34 2.60 3hruB1 GLU 93 H 0.09 0.19 -0.22 -0.55 8.60 8.11 3hruB1 GLU 93 HA 0.02 0.08 0.33 -0.75 4.29 3.96 3hruB1 GLU 93 HB2 -0.20 0.08 0.03 -0.04 2.09 1.96 3hruB1 GLU 93 HB3 -0.34 0.06 0.09 -0.04 1.99 1.76 3hruB1 GLU 93 HG2 -0.04 -0.07 0.06 -0.04 2.34 2.25 3hruB1 GLU 93 HG3 -0.05 -0.29 0.20 -0.04 2.34 2.15 3hruB1 ILE 94 H 0.22 0.47 -0.09 -0.55 8.25 8.30 3hruB1 ILE 94 HA 0.25 0.00 0.52 -0.75 4.18 4.19 3hruB1 ILE 94 HB 0.21 0.08 0.01 -0.04 1.89 2.14 3hruB1 ILE 94 HG12 0.08 0.03 -0.06 -0.04 1.49 1.50 3hruB1 ILE 94 HG13 0.36 -0.09 -0.09 -0.04 1.21 1.34 3hruB1 ILE 94 HG23 0.13 0.00 -0.11 -0.04 0.93 0.91 3hruB1 ILE 94 HD13 0.15 0.08 -0.34 -0.04 0.88 0.73 3hruB1 HIS 95 H 0.31 0.30 -0.42 -0.55 8.41 8.05 3hruB1 HIS 95 HA 0.10 0.01 0.50 -0.75 4.63 4.49 3hruB1 HIS 95 HB2 0.41 0.02 0.17 -0.04 3.26 3.82 3hruB1 HIS 95 HB3 0.09 0.37 0.23 -0.04 3.20 3.84 3hruB1 HIS 95 HD2 -0.52 0.01 -0.01 -0.04 6.97 6.41 3hruB1 HIS 95 HE1 -0.14 -0.02 0.04 -0.04 7.75 7.58 3hruB1 GLU 96 H 0.08 0.22 -0.17 -0.55 8.60 8.18 3hruB1 GLU 96 HA -0.17 0.08 0.55 -0.75 4.29 4.00 3hruB1 GLU 96 HB2 0.00 0.03 0.22 -0.04 2.09 2.30 3hruB1 GLU 96 HB3 -0.04 -0.02 0.05 -0.04 1.99 1.95 3hruB1 GLU 96 HG2 -0.08 -0.02 0.00 -0.04 2.34 2.21 3hruB1 GLU 96 HG3 0.03 0.20 0.07 -0.04 2.34 2.59 3hruB1 GLU 97 H 0.11 0.68 0.16 -0.55 8.60 9.00 3hruB1 GLU 97 HA 0.04 0.14 0.38 -0.75 4.29 4.09 3hruB1 GLU 97 HB2 0.22 0.01 -0.05 -0.04 2.09 2.23 3hruB1 GLU 97 HB3 0.12 -0.03 0.07 -0.04 1.99 2.11 3hruB1 GLU 97 HG2 0.07 -0.09 0.06 -0.04 2.34 2.34 3hruB1 GLU 97 HG3 0.28 0.16 0.10 -0.04 2.34 2.83 3hruB1 ALA 98 H 0.08 0.44 -0.06 -0.55 8.40 8.31 3hruB1 ALA 98 HA 0.00 0.00 0.12 -0.75 4.34 3.71 3hruB1 ALA 98 HB3 0.03 0.04 0.10 -0.04 1.41 1.53 3hruB1 GLU 99 H 0.02 0.26 -0.16 -0.55 8.60 8.18 3hruB1 GLU 99 HA -0.10 0.10 0.38 -0.75 4.29 3.91 3hruB1 GLU 99 HB2 -0.01 0.00 0.06 -0.04 2.09 2.11 3hruB1 GLU 99 HB3 0.03 0.06 0.08 -0.04 1.99 2.12 3hruB1 GLU 99 HG2 0.06 0.04 -0.19 -0.04 2.34 2.21 3hruB1 GLU 99 HG3 0.20 -0.02 -0.13 -0.04 2.34 2.35 3hruB1 VAL 100 H 0.00 0.34 -0.26 -0.55 8.24 7.78 3hruB1 VAL 100 HA 0.08 0.12 0.45 -0.75 4.13 4.02 3hruB1 VAL 100 HB 0.02 -0.02 0.06 -0.04 2.12 2.14 3hruB1 VAL 100 HG13 0.01 0.01 0.04 -0.04 0.97 0.99 3hruB1 VAL 100 HG23 0.01 0.11 0.03 -0.04 0.95 1.05 3hruB1 LEU 101 H -0.03 0.35 -0.02 -0.55 8.37 8.12 3hruB1 LEU 101 HA -0.06 0.10 0.60 -0.75 4.35 4.24 3hruB1 LEU 101 HB2 -0.13 -0.03 0.10 -0.04 1.64 1.54 3hruB1 LEU 101 HB3 -0.04 0.03 0.07 -0.04 1.64 1.66 3hruB1 LEU 101 HG -0.08 0.05 -0.18 -0.04 1.64 1.38 3hruB1 LEU 101 HD13 -0.07 -0.01 -0.03 -0.04 0.93 0.79 3hruB1 LEU 101 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.84 3hruB1 GLU 102 H -0.09 0.41 -0.10 -0.55 8.60 8.27 3hruB1 GLU 102 HA -0.10 0.03 0.50 -0.75 4.29 3.97 3hruB1 GLU 102 HB2 -0.11 0.22 0.16 -0.04 2.09 2.32 3hruB1 GLU 102 HB3 -0.34 0.07 0.07 -0.04 1.99 1.76 3hruB1 GLU 102 HG2 -0.24 0.01 -0.16 -0.04 2.34 1.90 3hruB1 GLU 102 HG3 -0.07 -0.02 -0.09 -0.04 2.34 2.12 3hruB1 HIS 103 H -0.07 0.24 -0.64 -0.55 8.41 7.39 3hruB1 HIS 103 HA -0.01 0.13 0.61 -0.75 4.63 4.62 3hruB1 HIS 103 HB2 -0.01 0.12 0.12 -0.04 3.26 3.45 3hruB1 HIS 103 HB3 -0.01 -0.07 0.10 -0.04 3.20 3.19 3hruB1 HIS 103 HD2 0.01 0.02 -0.06 -0.04 6.97 6.90 3hruB1 HIS 103 HE1 0.00 -0.06 -0.00 -0.04 7.75 7.65 3hruB1 THR 104 H -0.03 0.05 -0.37 -0.55 8.28 7.39 3hruB1 THR 104 HA -0.01 0.12 0.77 -0.75 4.39 4.51 3hruB1 THR 104 HB -0.10 -0.04 0.20 -0.04 4.32 4.35 3hruB1 THR 104 HG23 -0.07 -0.03 -0.09 -0.04 1.22 0.98 3hruB1 VAL 105 H -0.16 0.67 0.14 -0.55 8.24 8.33 3hruB1 VAL 105 HA -0.28 -0.10 0.39 -0.75 4.13 3.39 3hruB1 VAL 105 HB -0.42 -0.10 -0.00 -0.04 2.12 1.57 3hruB1 VAL 105 HG13 -0.90 0.01 0.05 -0.04 0.97 0.09 3hruB1 VAL 105 HG23 -0.09 0.07 0.08 -0.04 0.95 0.97 3hruB1 SER 106 H -0.04 0.03 0.22 -0.55 8.46 8.12 3hruB1 SER 106 HA 0.03 0.21 0.46 -0.75 4.49 4.44 3hruB1 SER 106 HB2 0.08 -0.05 0.21 -0.04 3.95 4.14 3hruB1 SER 106 HB3 0.05 0.16 0.20 -0.04 3.93 4.29 3hruB1 ASP 107 H 0.06 0.19 0.18 -0.55 8.40 8.29 3hruB1 ASP 107 HA 0.06 0.17 0.55 -0.75 4.63 4.65 3hruB1 ASP 107 HB2 0.05 -0.03 0.13 -0.04 2.71 2.83 3hruB1 ASP 107 HB3 0.05 0.03 0.03 -0.04 2.70 2.77 3hruB1 HIS 108 H 0.16 0.07 -0.14 -0.55 8.41 7.96 3hruB1 HIS 108 HA 0.01 0.12 0.40 -0.75 4.63 4.40 3hruB1 HIS 108 HB2 0.02 0.05 0.08 -0.04 3.26 3.37 3hruB1 HIS 108 HB3 0.04 -0.05 0.09 -0.04 3.20 3.23 3hruB1 HIS 108 HD2 0.03 -0.00 -0.05 -0.04 6.97 6.90 3hruB1 HIS 108 HE1 -0.03 0.04 -0.03 -0.04 7.75 7.68 3hruB1 PHE 109 H 0.15 0.05 -0.25 -0.55 8.34 7.74 3hruB1 PHE 109 HA -0.30 0.05 0.38 -0.75 4.62 3.99 3hruB1 PHE 109 HB2 -0.10 -0.08 0.10 -0.04 3.15 3.04 3hruB1 PHE 109 HB3 -0.09 0.23 0.03 -0.04 3.06 3.18 3hruB1 PHE 109 HD2 -0.13 0.03 -0.12 -0.04 7.28 7.01 3hruB1 PHE 109 HE2 -0.19 0.02 -0.05 -0.04 7.38 7.12 3hruB1 PHE 109 HZ -0.29 0.03 -0.04 -0.04 7.32 6.98 3hruB1 VAL 110 H 0.12 0.43 -0.27 -0.55 8.24 7.96 3hruB1 VAL 110 HA -0.02 0.01 0.29 -0.75 4.13 3.65 3hruB1 VAL 110 HB 0.03 0.05 0.12 -0.04 2.12 2.29 3hruB1 VAL 110 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.85 3hruB1 VAL 110 HG23 0.10 0.06 0.00 -0.04 0.95 1.08 3hruB1 GLU 111 H -0.03 0.59 -0.19 -0.55 8.60 8.42 3hruB1 GLU 111 HA -0.04 0.03 0.41 -0.75 4.29 3.93 3hruB1 GLU 111 HB2 0.04 0.08 0.20 -0.04 2.09 2.36 3hruB1 GLU 111 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.92 3hruB1 GLU 111 HG2 0.05 -0.04 0.00 -0.04 2.34 2.31 3hruB1 GLU 111 HG3 0.03 -0.01 0.06 -0.04 2.34 2.38 3hruB1 ARG 112 H -0.27 0.49 -0.18 -0.55 8.46 7.96 3hruB1 ARG 112 HA -0.18 0.07 0.52 -0.75 4.34 4.00 3hruB1 ARG 112 HB2 -0.44 0.05 0.11 -0.04 1.90 1.58 3hruB1 ARG 112 HB3 -0.26 -0.03 0.05 -0.04 1.80 1.52 3hruB1 ARG 112 HG2 -0.46 0.21 0.04 -0.04 1.67 1.41 3hruB1 ARG 112 HG3 -0.31 -0.05 -0.02 -0.04 1.67 1.26 3hruB1 ARG 112 HD2 -0.08 0.02 -0.10 -0.04 3.22 3.02 3hruB1 ARG 112 HD3 0.06 -0.02 -0.07 -0.04 3.22 3.16 3hruB1 LEU 113 H -0.43 0.73 0.05 -0.55 8.37 8.18 3hruB1 LEU 113 HA -0.42 0.00 0.50 -0.75 4.35 3.67 3hruB1 LEU 113 HB2 -0.47 0.21 0.13 -0.04 1.64 1.47 3hruB1 LEU 113 HB3 -0.24 0.07 -0.08 -0.04 1.64 1.35 3hruB1 LEU 113 HG -0.82 -0.03 -0.02 -0.04 1.64 0.73 3hruB1 LEU 113 HD13 -0.11 -0.01 -0.17 -0.04 0.93 0.60 3hruB1 LEU 113 HD23 -0.46 -0.01 0.03 -0.04 0.89 0.41 3hruB1 ASP 114 H -0.21 0.48 -0.40 -0.55 8.40 7.72 3hruB1 ASP 114 HA -0.20 0.03 0.32 -0.75 4.63 4.03 3hruB1 ASP 114 HB2 -0.11 0.13 0.13 -0.04 2.71 2.82 3hruB1 ASP 114 HB3 -0.18 0.11 0.06 -0.04 2.70 2.65 3hruB1 GLN 115 H -0.30 0.23 -0.45 -0.55 8.47 7.41 3hruB1 GLN 115 HA -1.02 0.05 0.41 -0.75 4.36 3.05 3hruB1 GLN 115 HB2 -0.15 0.02 0.10 -0.04 2.15 2.08 3hruB1 GLN 115 HB3 -0.17 0.08 0.17 -0.04 2.02 2.06 3hruB1 GLN 115 HG2 -0.07 0.02 -0.08 -0.04 2.40 2.23 3hruB1 GLN 115 HG3 0.11 -0.02 0.05 -0.04 2.39 2.49 3hruB1 GLN 115 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.92 3hruB1 GLN 115 HE22 0.06 0.01 -0.01 -0.04 7.69 7.71 3hruB1 LEU 116 H -0.26 0.51 -0.03 -0.55 8.37 8.04 3hruB1 LEU 116 HA -0.14 0.01 0.40 -0.75 4.35 3.87 3hruB1 LEU 116 HB2 -0.21 -0.02 0.12 -0.04 1.64 1.48 3hruB1 LEU 116 HB3 -0.24 0.04 0.20 -0.04 1.64 1.59 3hruB1 LEU 116 HG -0.17 0.05 -0.20 -0.04 1.64 1.28 3hruB1 LEU 116 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.80 3hruB1 LEU 116 HD23 -0.17 -0.02 -0.02 -0.04 0.89 0.64 3hruB1 LEU 117 H -0.20 0.56 -0.18 -0.55 8.37 8.01 3hruB1 LEU 117 HA -0.05 0.03 0.28 -0.75 4.35 3.86 3hruB1 LEU 117 HB2 -0.11 0.06 0.01 -0.04 1.64 1.56 3hruB1 LEU 117 HB3 0.02 -0.04 0.08 -0.04 1.64 1.66 3hruB1 LEU 117 HG -0.10 0.06 0.07 -0.04 1.64 1.63 3hruB1 LEU 117 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.80 3hruB1 LEU 117 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.86 3hruB1 ASP 118 H -0.23 0.23 -1.10 -0.55 8.40 6.75 3hruB1 ASP 118 HA -0.10 0.04 0.28 -0.75 4.63 4.10 3hruB1 ASP 118 HB2 0.02 0.04 -0.19 -0.04 2.71 2.53 3hruB1 ASP 118 HB3 0.06 0.08 0.07 -0.04 2.70 2.87 3hruB1 TYR 119 H -0.46 0.59 -0.02 -0.55 8.29 7.85 3hruB1 TYR 119 HA -0.01 -0.01 0.29 -0.75 4.56 4.07 3hruB1 TYR 119 HB2 -0.00 0.08 -0.05 -0.04 3.06 3.05 3hruB1 TYR 119 HB3 -0.01 -0.05 0.05 -0.04 2.98 2.93 3hruB1 TYR 119 HD2 -0.01 0.03 -0.23 -0.04 7.15 6.91 3hruB1 TYR 119 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.74 3hruB1 PRO 120 HA 0.06 0.04 0.41 -0.51 4.44 4.43 3hruB1 PRO 120 HB2 0.00 0.08 -0.05 -0.04 2.28 2.27 3hruB1 PRO 120 HB3 0.04 0.07 0.05 -0.04 2.02 2.14 3hruB1 PRO 120 HG2 -0.01 -0.02 -0.06 -0.04 2.03 1.89 3hruB1 PRO 120 HG3 -0.01 -0.01 -0.01 -0.04 2.03 1.95 3hruB1 PRO 120 HD2 -0.04 0.00 0.07 -0.04 3.68 3.68 3hruB1 PRO 120 HD3 -0.05 0.12 -0.22 -0.04 3.65 3.46 3hruB1 LYS 121 H 0.04 0.07 0.21 -0.55 8.42 8.19 3hruB1 LYS 121 HA 0.03 0.20 0.65 -0.75 4.32 4.44 3hruB1 LYS 121 HB2 0.03 -0.02 0.15 -0.04 1.87 1.99 3hruB1 LYS 121 HB3 0.01 -0.06 0.06 -0.04 1.79 1.76 3hruB1 LYS 121 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 3hruB1 LYS 121 HG3 0.04 0.17 -0.01 -0.04 1.46 1.62 3hruB1 LYS 121 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 3hruB1 LYS 121 HD3 0.01 -0.05 0.03 -0.04 1.68 1.62 3hruB1 LYS 121 HE2 0.00 -0.04 0.01 -0.04 2.99 2.93 3hruB1 LYS 121 HE3 0.02 0.09 0.02 -0.04 2.99 3.08 3hruB1 ALA 122 H 0.02 0.08 0.03 -0.55 8.40 7.98 3hruB1 ALA 122 HA 0.01 0.32 0.97 -0.75 4.34 4.89 3hruB1 ALA 122 HB3 0.03 -0.04 -0.12 -0.04 1.41 1.25 3hruB1 CYS 123 H 0.01 0.58 0.11 -0.55 8.50 8.65 3hruB1 CYS 123 HA -0.08 0.19 0.57 -0.75 4.58 4.51 3hruB1 CYS 123 HB2 -0.02 0.09 0.17 -0.04 2.97 3.17 3hruB1 CYS 123 HB3 0.02 0.10 0.05 -0.04 2.97 3.10 3hruB1 PRO 124 HA -0.11 0.19 0.49 -0.51 4.44 4.50 3hruB1 PRO 124 HB2 -0.47 0.00 -0.07 -0.04 2.28 1.70 3hruB1 PRO 124 HB3 -0.17 0.08 0.06 -0.04 2.02 1.95 3hruB1 PRO 124 HG2 -0.26 0.04 -0.03 -0.04 2.03 1.73 3hruB1 PRO 124 HG3 -0.27 0.08 0.00 -0.04 2.03 1.80 3hruB1 PRO 124 HD2 -0.14 0.01 0.13 -0.04 3.68 3.63 3hruB1 PRO 124 HD3 -0.16 0.18 0.11 -0.04 3.65 3.73 3hruB1 HIS 125 H -0.11 0.08 -0.24 -0.55 8.41 7.59 3hruB1 HIS 125 HA 0.02 0.20 0.61 -0.75 4.63 4.71 3hruB1 HIS 125 HB2 0.01 -0.05 0.01 -0.04 3.26 3.20 3hruB1 HIS 125 HB3 0.03 0.07 0.10 -0.04 3.20 3.36 3hruB1 HIS 125 HD2 0.02 0.01 -0.09 -0.04 6.97 6.87 3hruB1 HIS 125 HE1 0.03 -0.00 -0.04 -0.04 7.75 7.69 3hruB1 GLY 126 H 0.04 0.37 -0.66 -0.55 8.43 7.63 3hruB1 GLY 126 HA2 0.10 0.10 0.25 -0.51 4.01 3.95 3hruB1 GLY 126 HA3 0.10 0.17 0.60 -0.51 4.01 4.37 3hruB1 GLY 127 H 0.07 -0.05 -0.40 -0.55 8.43 7.51 3hruB1 GLY 127 HA2 0.01 0.05 0.47 -0.51 4.01 4.02 3hruB1 GLY 127 HA3 0.04 0.02 0.25 -0.51 4.01 3.82 3hruB1 THR 128 H 0.00 0.02 0.19 -0.55 8.28 7.94 3hruB1 THR 128 HA -0.00 0.30 0.69 -0.75 4.39 4.63 3hruB1 THR 128 HB -0.01 -0.09 0.01 -0.04 4.32 4.20 3hruB1 THR 128 HG23 -0.01 0.07 -0.08 -0.04 1.22 1.16 3hruB1 ILE 129 H 0.01 0.49 0.16 -0.55 8.25 8.36 3hruB1 ILE 129 HA 0.04 0.13 0.77 -0.75 4.18 4.37 3hruB1 ILE 129 HB 0.02 0.15 0.05 -0.04 1.89 2.07 3hruB1 ILE 129 HG12 0.02 -0.04 -0.45 -0.04 1.49 0.99 3hruB1 ILE 129 HG13 0.01 0.03 -0.57 -0.04 1.21 0.64 3hruB1 ILE 129 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 3hruB1 ILE 129 HD13 -0.01 0.01 -0.48 -0.04 0.88 0.35 3hruB1 PRO 130 HA 0.01 -0.05 0.29 -0.51 4.44 4.18 3hruB1 PRO 130 HB2 -0.00 0.22 -0.24 -0.04 2.28 2.22 3hruB1 PRO 130 HB3 -0.01 -0.05 -0.24 -0.04 2.02 1.68 3hruB1 PRO 130 HG2 0.03 0.03 0.06 -0.04 2.03 2.11 3hruB1 PRO 130 HG3 0.01 -0.05 0.03 -0.04 2.03 1.98 3hruB1 PRO 130 HD2 0.06 0.19 0.15 -0.04 3.68 4.04 3hruB1 PRO 130 HD3 0.03 0.03 -0.21 -0.04 3.65 3.46 3hruB1 ALA 131 H 0.01 0.04 0.11 -0.55 8.40 8.01 3hruB1 ALA 131 HA 0.04 0.10 0.52 -0.75 4.34 4.24 3hruB1 ALA 131 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 3hruB1 LYS 132 H 0.03 0.09 0.13 -0.55 8.42 8.11 3hruB1 LYS 132 HA 0.02 0.08 0.42 -0.75 4.32 4.09 3hruB1 LYS 132 HB2 0.03 0.04 0.10 -0.04 1.87 2.00 3hruB1 LYS 132 HB3 0.03 -0.01 0.14 -0.04 1.79 1.91 3hruB1 LYS 132 HG2 0.02 0.02 -0.26 -0.04 1.46 1.19 3hruB1 LYS 132 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 3hruB1 LYS 132 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 3hruB1 LYS 132 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 3hruB1 LYS 132 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3hruB1 LYS 132 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 3hruB1 GLY 133 H 0.01 0.13 0.13 -0.55 8.43 8.16 3hruB1 GLY 133 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 3hruB1 GLY 133 HA3 0.00 0.02 0.30 -0.51 4.01 3.83 3hruB1 GLU 134 H 0.00 0.35 -0.85 -0.55 8.60 7.56 3hruB1 GLU 134 HA -0.01 0.10 0.69 -0.75 4.29 4.32 3hruB1 GLU 134 HB2 -0.00 0.04 -0.18 -0.04 2.09 1.90 3hruB1 GLU 134 HB3 0.00 0.13 -0.16 -0.04 1.99 1.93 3hruB1 GLU 134 HG2 -0.01 -0.33 0.14 -0.04 2.34 2.10 3hruB1 GLU 134 HG3 -0.00 -0.00 0.02 -0.04 2.34 2.31 3hruB1 LEU 135 H -0.01 0.11 0.10 -0.55 8.37 8.02 3hruB1 LEU 135 HA -0.04 0.17 0.49 -0.75 4.35 4.21 3hruB1 LEU 135 HB2 -0.01 -0.03 0.03 -0.04 1.64 1.59 3hruB1 LEU 135 HB3 -0.01 0.02 -0.14 -0.04 1.64 1.47 3hruB1 LEU 135 HG -0.02 0.02 -0.06 -0.04 1.64 1.54 3hruB1 LEU 135 HD13 -0.03 0.02 -0.26 -0.04 0.93 0.62 3hruB1 LEU 135 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 3hruB1 LEU 136 H -0.08 0.17 0.17 -0.55 8.37 8.08 3hruB1 LEU 136 HA -0.03 0.09 0.45 -0.75 4.35 4.11 3hruB1 LEU 136 HB2 -0.15 0.03 0.14 -0.04 1.64 1.63 3hruB1 LEU 136 HB3 -0.20 -0.02 0.18 -0.04 1.64 1.56 3hruB1 LEU 136 HG 0.01 -0.05 -0.28 -0.04 1.64 1.28 3hruB1 LEU 136 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 3hruB1 LEU 136 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.68 3hruB1 VAL 137 H -0.01 0.23 0.14 -0.55 8.24 8.05 3hruB1 VAL 137 HA 0.01 0.14 0.84 -0.75 4.13 4.37 3hruB1 VAL 137 HB -0.01 0.03 0.06 -0.04 2.12 2.15 3hruB1 VAL 137 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.78 3hruB1 VAL 137 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.74 3hruB1 GLU 138 H 0.01 0.17 0.01 -0.55 8.60 8.23 3hruB1 GLU 138 HA -0.04 -0.02 0.29 -0.75 4.29 3.77 3hruB1 GLU 138 HB2 -0.05 0.04 -0.10 -0.04 2.09 1.94 3hruB1 GLU 138 HB3 -0.09 0.01 -0.03 -0.04 1.99 1.84 3hruB1 GLU 138 HG2 0.03 -0.06 -0.03 -0.04 2.34 2.24 3hruB1 GLU 138 HG3 -0.01 0.07 -0.01 -0.04 2.34 2.35 3hruB1 LYS 139 H -0.13 0.12 0.20 -0.55 8.42 8.06 3hruB1 LYS 139 HA -0.13 0.08 0.43 -0.75 4.32 3.95 3hruB1 LYS 139 HB2 -0.19 0.02 0.15 -0.04 1.87 1.81 3hruB1 LYS 139 HB3 -0.54 0.04 0.10 -0.04 1.79 1.35 3hruB1 LYS 139 HG2 -0.37 -0.01 -0.07 -0.04 1.46 0.97 3hruB1 LYS 139 HG3 -0.14 -0.01 0.05 -0.04 1.46 1.32 3hruB1 LYS 139 HD2 -0.10 -0.01 -0.00 -0.04 1.69 1.55 3hruB1 LYS 139 HD3 -0.26 0.04 -0.02 -0.04 1.68 1.40 3hruB1 LYS 139 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 3hruB1 LYS 139 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.91 3hruB1 HIS 140 H -0.18 0.08 -0.17 -0.55 8.41 7.60 3hruB1 HIS 140 HA 0.02 0.15 0.91 -0.75 4.63 4.95 3hruB1 HIS 140 HB2 -0.08 0.03 -0.00 -0.04 3.26 3.16 3hruB1 HIS 140 HB3 0.04 -0.03 -0.19 -0.04 3.20 2.98 3hruB1 HIS 140 HD2 0.03 0.03 -0.16 -0.04 6.97 6.83 3hruB1 HIS 140 HE1 0.02 0.00 -0.00 -0.04 7.75 7.72 3hruB1 LYS 141 H 0.12 0.21 0.08 -0.55 8.42 8.28 3hruB1 LYS 141 HA 0.13 0.20 0.78 -0.75 4.32 4.68 3hruB1 LYS 141 HB2 0.06 0.04 -0.00 -0.04 1.87 1.93 3hruB1 LYS 141 HB3 0.09 -0.01 0.07 -0.04 1.79 1.89 3hruB1 LYS 141 HG2 0.03 0.01 -0.04 -0.04 1.46 1.42 3hruB1 LYS 141 HG3 0.01 0.14 -0.20 -0.04 1.46 1.37 3hruB1 LYS 141 HD2 0.04 -0.00 0.01 -0.04 1.69 1.70 3hruB1 LYS 141 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 3hruB1 LYS 141 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 3hruB1 LYS 141 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 3hruB1 LEU 142 H 0.21 0.10 -0.04 -0.55 8.37 8.09 3hruB1 LEU 142 HA 0.05 0.12 0.48 -0.75 4.35 4.24 3hruB1 LEU 142 HB2 0.10 -0.07 0.19 -0.04 1.64 1.81 3hruB1 LEU 142 HB3 0.05 0.19 0.28 -0.04 1.64 2.13 3hruB1 LEU 142 HG 0.06 -0.08 -0.00 -0.04 1.64 1.58 3hruB1 LEU 142 HD13 -0.06 0.00 -0.18 -0.04 0.93 0.66 3hruB1 LEU 142 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 3hruB1 THR 143 H -0.06 0.27 0.20 -0.55 8.28 8.13 3hruB1 THR 143 HA -0.48 0.19 0.45 -0.75 4.39 3.79 3hruB1 THR 143 HB -0.64 0.07 -0.05 -0.04 4.32 3.67 3hruB1 THR 143 HG23 -0.15 0.00 0.08 -0.04 1.22 1.11 3hruB1 LEU 144 H -0.37 0.56 0.34 -0.55 8.37 8.36 3hruB1 LEU 144 HA -0.44 0.04 0.38 -0.75 4.35 3.58 3hruB1 LEU 144 HB2 -0.32 0.02 0.08 -0.04 1.64 1.38 3hruB1 LEU 144 HB3 -0.42 0.09 0.25 -0.04 1.64 1.52 3hruB1 LEU 144 HG -0.46 -0.00 -0.26 -0.04 1.64 0.88 3hruB1 LEU 144 HD13 -0.73 -0.01 -0.06 -0.04 0.93 0.09 3hruB1 LEU 144 HD23 -0.14 -0.01 -0.12 -0.04 0.89 0.58 3hruB1 GLU 145 H -0.43 0.48 0.03 -0.55 8.60 8.13 3hruB1 GLU 145 HA -0.39 0.00 0.34 -0.75 4.29 3.49 3hruB1 GLU 145 HB2 -0.33 -0.04 -0.09 -0.04 2.09 1.59 3hruB1 GLU 145 HB3 -0.24 -0.02 0.01 -0.04 1.99 1.70 3hruB1 GLU 145 HG2 -0.11 0.04 -0.30 -0.04 2.34 1.93 3hruB1 GLU 145 HG3 -0.08 -0.01 -0.05 -0.04 2.34 2.16 3hruB1 GLU 146 H -0.21 0.08 -0.71 -0.55 8.60 7.22 3hruB1 GLU 146 HA -0.08 0.08 0.29 -0.75 4.29 3.83 3hruB1 GLU 146 HB2 -0.10 -0.07 0.01 -0.04 2.09 1.89 3hruB1 GLU 146 HB3 -0.09 0.05 0.00 -0.04 1.99 1.90 3hruB1 GLU 146 HG2 -0.03 -0.00 0.13 -0.04 2.34 2.39 3hruB1 GLU 146 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.27 3hruB1 ALA 147 H -0.23 0.60 -0.46 -0.55 8.40 7.76 3hruB1 ALA 147 HA -0.09 0.02 0.62 -0.75 4.34 4.14 3hruB1 ALA 147 HB3 -0.46 -0.00 0.01 -0.04 1.41 0.92 3hruB1 LYS 148 H 0.07 -0.03 0.10 -0.55 8.42 8.00 3hruB1 LYS 148 HA 0.16 0.24 0.92 -0.75 4.32 4.88 3hruB1 LYS 148 HB2 0.10 -0.14 0.15 -0.04 1.87 1.95 3hruB1 LYS 148 HB3 0.10 -0.01 0.01 -0.04 1.79 1.85 3hruB1 LYS 148 HG2 0.05 0.12 -0.22 -0.04 1.46 1.37 3hruB1 LYS 148 HG3 0.04 0.02 -0.15 -0.04 1.46 1.33 3hruB1 LYS 148 HD2 0.05 -0.05 0.01 -0.04 1.69 1.66 3hruB1 LYS 148 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.65 3hruB1 LYS 148 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.92 3hruB1 LYS 148 HE3 0.03 0.07 -0.04 -0.04 2.99 3.00 3hruB1 GLU 149 H 0.20 0.02 0.14 -0.55 8.60 8.41 3hruB1 GLU 149 HA 0.17 0.04 0.25 -0.75 4.29 4.00 3hruB1 GLU 149 HB2 0.13 0.03 -0.10 -0.04 2.09 2.11 3hruB1 GLU 149 HB3 0.10 0.02 0.07 -0.04 1.99 2.14 3hruB1 GLU 149 HG2 0.14 -0.05 0.15 -0.04 2.34 2.55 3hruB1 GLU 149 HG3 0.25 -0.00 0.09 -0.04 2.34 2.64 3hruB1 LYS 150 H 0.14 0.09 0.12 -0.55 8.42 8.22 3hruB1 LYS 150 HA 0.29 0.20 0.59 -0.75 4.32 4.64 3hruB1 LYS 150 HB2 0.01 -0.09 0.27 -0.04 1.87 2.01 3hruB1 LYS 150 HB3 -0.14 0.23 0.04 -0.04 1.79 1.89 3hruB1 LYS 150 HG2 0.01 0.11 -0.02 -0.04 1.46 1.52 3hruB1 LYS 150 HG3 0.06 -0.12 0.13 -0.04 1.46 1.50 3hruB1 LYS 150 HD2 -0.03 -0.05 0.09 -0.04 1.69 1.66 3hruB1 LYS 150 HD3 -0.13 0.16 0.13 -0.04 1.68 1.80 3hruB1 LYS 150 HE2 0.00 -0.03 0.08 -0.04 2.99 3.00 3hruB1 LYS 150 HE3 0.03 -0.03 0.05 -0.04 2.99 2.99 3hruB1 GLY 151 H 0.41 0.31 0.10 -0.55 8.43 8.70 3hruB1 GLY 151 HA2 0.06 0.15 0.65 -0.51 4.01 4.36 3hruB1 GLY 151 HA3 -0.00 -0.04 0.28 -0.51 4.01 3.74 3hruB1 ASP 152 H -0.04 0.09 0.14 -0.55 8.40 8.04 3hruB1 ASP 152 HA 0.10 0.07 0.85 -0.75 4.63 4.89 3hruB1 ASP 152 HB2 -0.03 -0.08 0.15 -0.04 2.71 2.71 3hruB1 ASP 152 HB3 0.01 0.17 0.00 -0.04 2.70 2.84 3hruB1 TYR 153 H 0.20 0.75 0.43 -0.55 8.29 9.12 3hruB1 TYR 153 HA 0.02 0.43 1.01 -0.75 4.56 5.27 3hruB1 TYR 153 HB2 0.04 0.03 0.07 -0.04 3.06 3.16 3hruB1 TYR 153 HB3 -0.00 -0.15 0.14 -0.04 2.98 2.92 3hruB1 TYR 153 HD2 0.07 0.02 -0.33 -0.04 7.15 6.86 3hruB1 TYR 153 HE2 0.13 0.03 -0.03 -0.04 6.85 6.94 3hruB1 ILE 154 H 0.20 0.26 0.32 -0.55 8.25 8.48 3hruB1 ILE 154 HA 0.06 0.14 0.87 -0.75 4.18 4.49 3hruB1 ILE 154 HB 0.03 -0.03 0.12 -0.04 1.89 1.97 3hruB1 ILE 154 HG12 0.03 0.03 0.11 -0.04 1.49 1.62 3hruB1 ILE 154 HG13 0.03 0.10 -0.22 -0.04 1.21 1.08 3hruB1 ILE 154 HG23 -0.01 0.01 -0.28 -0.04 0.93 0.61 3hruB1 ILE 154 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.81 3hruB1 LEU 155 H 0.03 0.38 0.11 -0.55 8.37 8.34 3hruB1 LEU 155 HA -0.00 0.07 0.54 -0.75 4.35 4.21 3hruB1 LEU 155 HB2 0.02 0.02 0.03 -0.04 1.64 1.67 3hruB1 LEU 155 HB3 0.02 -0.05 0.06 -0.04 1.64 1.63 3hruB1 LEU 155 HG 0.03 -0.04 -0.43 -0.04 1.64 1.16 3hruB1 LEU 155 HD13 0.03 -0.00 -0.13 -0.04 0.93 0.79 3hruB1 LEU 155 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 3hruB1 ALA 156 H -0.02 0.68 0.44 -0.55 8.40 8.95 3hruB1 ALA 156 HA -0.13 0.13 1.00 -0.75 4.34 4.58 3hruB1 ALA 156 HB3 -0.53 0.00 -0.18 -0.04 1.41 0.67 3hruB1 ARG 157 H 0.06 0.32 0.28 -0.55 8.46 8.57 3hruB1 ARG 157 HA 0.08 0.19 0.28 -0.75 4.34 4.13 3hruB1 ARG 157 HB2 0.08 0.16 0.14 -0.04 1.90 2.24 3hruB1 ARG 157 HB3 -0.00 -0.10 -0.08 -0.04 1.80 1.58 3hruB1 ARG 157 HG2 -0.09 -0.13 -0.38 -0.04 1.67 1.04 3hruB1 ARG 157 HG3 0.03 0.24 0.05 -0.04 1.67 1.95 3hruB1 ARG 157 HD2 -0.12 -0.07 -0.15 -0.04 3.22 2.84 3hruB1 ARG 157 HD3 -0.09 0.06 -0.24 -0.04 3.22 2.90 3hruB1 VAL 158 H 0.13 0.68 0.26 -0.55 8.24 8.76 3hruB1 VAL 158 HA 0.21 0.16 0.73 -0.75 4.13 4.48 3hruB1 VAL 158 HB 0.09 0.00 0.15 -0.04 2.12 2.32 3hruB1 VAL 158 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.82 3hruB1 VAL 158 HG23 0.10 0.06 -0.14 -0.04 0.95 0.93 3hruB1 HIS 159 H 0.24 0.41 0.24 -0.55 8.41 8.75 3hruB1 HIS 159 HA 0.07 0.07 0.57 -0.75 4.63 4.60 3hruB1 HIS 159 HB2 0.05 0.20 0.26 -0.04 3.26 3.73 3hruB1 HIS 159 HB3 0.01 -0.16 0.04 -0.04 3.20 3.05 3hruB1 HIS 159 HD2 0.01 -0.12 0.03 -0.04 6.97 6.85 3hruB1 HIS 159 HE1 0.10 0.10 0.03 -0.04 7.75 7.94 3hruB1 ASP 160 H -0.24 0.14 0.17 -0.55 8.40 7.92 3hruB1 ASP 160 HA -0.35 0.11 0.19 -0.75 4.63 3.82 3hruB1 ASP 160 HB2 -0.20 0.00 0.14 -0.04 2.71 2.62 3hruB1 ASP 160 HB3 -0.12 -0.01 -0.06 -0.04 2.70 2.47 3hruB1 ASN 161 H 0.06 0.01 -0.57 -0.55 8.53 7.48 3hruB1 ASN 161 HA 0.05 0.08 0.21 -0.75 4.76 4.34 3hruB1 ASN 161 HB2 0.09 0.08 0.05 -0.04 2.88 3.06 3hruB1 ASN 161 HB3 0.14 0.03 0.03 -0.04 2.79 2.95 3hruB1 ASN 161 HD21 0.07 -0.08 -0.01 -0.04 7.03 6.97 3hruB1 ASN 161 HD22 0.08 0.04 0.07 -0.04 7.74 7.89 3hruB1 PHE 162 H 0.15 0.16 0.16 -0.55 8.34 8.26 3hruB1 PHE 162 HA -0.07 0.15 0.36 -0.75 4.62 4.31 3hruB1 PHE 162 HB2 -0.30 0.09 0.16 -0.04 3.15 3.07 3hruB1 PHE 162 HB3 -0.26 -0.06 0.19 -0.04 3.06 2.89 3hruB1 PHE 162 HD2 -0.18 0.02 -0.06 -0.04 7.28 7.03 3hruB1 PHE 162 HE2 -0.04 -0.01 -0.06 -0.04 7.38 7.23 3hruB1 PHE 162 HZ -0.03 0.02 -0.03 -0.04 7.32 7.23 3hruB1 ASP 163 H 0.18 0.14 0.02 -0.55 8.40 8.19 3hruB1 ASP 163 HA 0.03 0.07 0.33 -0.75 4.63 4.31 3hruB1 ASP 163 HB2 0.04 0.01 0.02 -0.04 2.71 2.75 3hruB1 ASP 163 HB3 0.07 0.06 0.05 -0.04 2.70 2.84 3hruB1 LEU 164 H 0.00 0.05 -0.38 -0.55 8.37 7.50 3hruB1 LEU 164 HA 0.00 0.05 0.46 -0.75 4.35 4.11 3hruB1 LEU 164 HB2 -0.03 -0.03 0.05 -0.04 1.64 1.59 3hruB1 LEU 164 HB3 0.01 0.10 0.03 -0.04 1.64 1.73 3hruB1 LEU 164 HG 0.03 0.07 -0.34 -0.04 1.64 1.36 3hruB1 LEU 164 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.92 3hruB1 LEU 164 HD23 0.05 0.04 0.07 -0.04 0.89 1.01 3hruB1 LEU 165 H -0.07 0.47 -0.10 -0.55 8.37 8.12 3hruB1 LEU 165 HA -0.02 0.03 0.42 -0.75 4.35 4.03 3hruB1 LEU 165 HB2 -0.21 0.02 0.14 -0.04 1.64 1.55 3hruB1 LEU 165 HB3 -0.05 -0.07 -0.00 -0.04 1.64 1.47 3hruB1 LEU 165 HG -0.09 0.32 -0.00 -0.04 1.64 1.82 3hruB1 LEU 165 HD13 -0.15 -0.02 -0.15 -0.04 0.93 0.57 3hruB1 LEU 165 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.72 3hruB1 THR 166 H -0.38 0.79 0.03 -0.55 8.28 8.17 3hruB1 THR 166 HA -0.23 -0.01 0.45 -0.75 4.39 3.84 3hruB1 THR 166 HB -0.16 0.09 0.14 -0.04 4.32 4.35 3hruB1 THR 166 HG23 -0.07 -0.01 -0.10 -0.04 1.22 1.00 3hruB1 TYR 167 H 0.05 0.75 -0.13 -0.55 8.29 8.41 3hruB1 TYR 167 HA -0.04 -0.03 0.32 -0.75 4.56 4.05 3hruB1 TYR 167 HB2 -0.04 -0.00 0.15 -0.04 3.06 3.13 3hruB1 TYR 167 HB3 -0.04 0.18 0.28 -0.04 2.98 3.35 3hruB1 TYR 167 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.05 3hruB1 TYR 167 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.77 3hruB1 LEU 168 H 0.13 0.71 0.01 -0.55 8.37 8.67 3hruB1 LEU 168 HA -0.05 -0.03 0.39 -0.75 4.35 3.90 3hruB1 LEU 168 HB2 0.03 0.07 0.11 -0.04 1.64 1.82 3hruB1 LEU 168 HB3 0.04 0.01 0.05 -0.04 1.64 1.70 3hruB1 LEU 168 HG 0.17 0.29 0.12 -0.04 1.64 2.18 3hruB1 LEU 168 HD13 0.06 -0.03 -0.09 -0.04 0.93 0.83 3hruB1 LEU 168 HD23 0.18 -0.03 -0.05 -0.04 0.89 0.96 3hruB1 GLU 169 H -0.05 0.80 -0.07 -0.55 8.60 8.73 3hruB1 GLU 169 HA -0.04 0.02 0.42 -0.75 4.29 3.94 3hruB1 GLU 169 HB2 -0.08 0.16 0.22 -0.04 2.09 2.35 3hruB1 GLU 169 HB3 -0.05 -0.08 -0.02 -0.04 1.99 1.80 3hruB1 GLU 169 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.29 3hruB1 GLU 169 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 3hruB1 ARG 170 H -0.12 0.53 -0.36 -0.55 8.46 7.96 3hruB1 ARG 170 HA -0.08 0.00 0.52 -0.75 4.34 4.03 3hruB1 ARG 170 HB2 -0.10 -0.02 0.07 -0.04 1.90 1.81 3hruB1 ARG 170 HB3 -0.22 0.22 0.19 -0.04 1.80 1.95 3hruB1 ARG 170 HG2 -0.11 -0.00 -0.07 -0.04 1.67 1.45 3hruB1 ARG 170 HG3 -0.06 -0.05 0.05 -0.04 1.67 1.57 3hruB1 ARG 170 HD2 -0.04 -0.06 -0.01 -0.04 3.22 3.07 3hruB1 ARG 170 HD3 -0.07 0.00 -0.02 -0.04 3.22 3.08 3hruB1 ASN 171 H -0.21 0.33 -0.09 -0.55 8.53 8.01 3hruB1 ASN 171 HA -0.13 0.13 0.62 -0.75 4.76 4.62 3hruB1 ASN 171 HB2 -0.29 -0.01 0.07 -0.04 2.88 2.62 3hruB1 ASN 171 HB3 -0.14 -0.06 0.11 -0.04 2.79 2.66 3hruB1 ASN 171 HD21 -0.99 -0.06 -0.02 -0.04 7.03 5.91 3hruB1 ASN 171 HD22 -1.31 -0.05 -0.08 -0.04 7.74 6.25 3hruB1 GLY 172 H -0.07 0.22 -0.62 -0.55 8.43 7.41 3hruB1 GLY 172 HA2 -0.03 0.03 0.19 -0.51 4.01 3.69 3hruB1 GLY 172 HA3 -0.03 0.00 0.22 -0.51 4.01 3.70 3hruB1 LEU 173 H -0.03 0.57 -0.18 -0.55 8.37 8.18 3hruB1 LEU 173 HA 0.01 0.10 0.76 -0.75 4.35 4.47 3hruB1 LEU 173 HB2 0.02 -0.07 0.04 -0.04 1.64 1.59 3hruB1 LEU 173 HB3 0.03 -0.03 -0.14 -0.04 1.64 1.45 3hruB1 LEU 173 HG 0.01 0.15 -0.24 -0.04 1.64 1.51 3hruB1 LEU 173 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 3hruB1 LEU 173 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 3hruB1 GLN 174 H 0.02 0.23 0.08 -0.55 8.47 8.25 3hruB1 GLN 174 HA 0.03 0.14 0.86 -0.75 4.36 4.63 3hruB1 GLN 174 HB2 0.01 -0.01 -0.01 -0.04 2.15 2.10 3hruB1 GLN 174 HB3 0.01 0.05 -0.00 -0.04 2.02 2.04 3hruB1 GLN 174 HG2 0.00 -0.09 -0.70 -0.04 2.40 1.58 3hruB1 GLN 174 HG3 0.00 0.02 -0.13 -0.04 2.39 2.24 3hruB1 GLN 174 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 3hruB1 GLN 174 HE22 0.00 0.04 -0.04 -0.04 7.69 7.65 3hruB1 VAL 175 H 0.04 0.11 0.01 -0.55 8.24 7.85 3hruB1 VAL 175 HA 0.03 0.01 0.23 -0.75 4.13 3.64 3hruB1 VAL 175 HB 0.03 0.05 0.01 -0.04 2.12 2.17 3hruB1 VAL 175 HG13 0.02 0.01 -0.33 -0.04 0.97 0.63 3hruB1 VAL 175 HG23 0.09 -0.04 -0.14 -0.04 0.95 0.81 3hruB1 GLY 176 H -0.00 0.57 0.17 -0.55 8.43 8.63 3hruB1 GLY 176 HA2 0.00 0.00 0.40 -0.51 4.01 3.90 3hruB1 GLY 176 HA3 0.01 0.04 0.54 -0.51 4.01 4.09 3hruB1 LYS 177 H 0.01 0.46 -0.42 -0.55 8.42 7.91 3hruB1 LYS 177 HA 0.01 0.06 0.54 -0.75 4.32 4.18 3hruB1 LYS 177 HB2 0.01 0.03 0.09 -0.04 1.87 1.96 3hruB1 LYS 177 HB3 0.02 -0.04 0.09 -0.04 1.79 1.82 3hruB1 LYS 177 HG2 0.01 0.04 0.11 -0.04 1.46 1.58 3hruB1 LYS 177 HG3 0.02 0.06 0.14 -0.04 1.46 1.64 3hruB1 LYS 177 HD2 0.01 0.08 0.19 -0.04 1.69 1.94 3hruB1 LYS 177 HD3 0.01 0.03 0.07 -0.04 1.68 1.75 3hruB1 LYS 177 HE2 0.01 0.00 0.11 -0.04 2.99 3.07 3hruB1 LYS 177 HE3 0.02 0.01 0.20 -0.04 2.99 3.18 3hruB1 THR 178 H 0.02 0.10 0.23 -0.55 8.28 8.08 3hruB1 THR 178 HA 0.04 0.27 0.96 -0.75 4.39 4.91 3hruB1 THR 178 HB 0.04 0.02 0.05 -0.04 4.32 4.39 3hruB1 THR 178 HG23 0.02 0.03 0.05 -0.04 1.22 1.28 3hruB1 ILE 179 H 0.09 0.47 0.09 -0.55 8.25 8.35 3hruB1 ILE 179 HA 0.08 0.24 0.96 -0.75 4.18 4.70 3hruB1 ILE 179 HB 0.09 -0.05 -0.07 -0.04 1.89 1.82 3hruB1 ILE 179 HG12 0.05 -0.01 -0.37 -0.04 1.49 1.12 3hruB1 ILE 179 HG13 0.04 -0.02 -0.17 -0.04 1.21 1.02 3hruB1 ILE 179 HG23 0.12 -0.02 -0.34 -0.04 0.93 0.65 3hruB1 ILE 179 HD13 0.06 0.03 -0.11 -0.04 0.88 0.82 3hruB1 ARG 180 H 0.09 0.67 0.31 -0.55 8.46 8.98 3hruB1 ARG 180 HA 0.17 0.17 1.06 -0.75 4.34 4.99 3hruB1 ARG 180 HB2 0.07 -0.01 0.05 -0.04 1.90 1.96 3hruB1 ARG 180 HB3 0.07 -0.00 0.23 -0.04 1.80 2.05 3hruB1 ARG 180 HG2 0.06 -0.06 -0.50 -0.04 1.67 1.13 3hruB1 ARG 180 HG3 0.09 0.09 -0.32 -0.04 1.67 1.48 3hruB1 ARG 180 HD2 0.03 -0.03 -0.07 -0.04 3.22 3.11 3hruB1 ARG 180 HD3 0.02 0.01 -0.15 -0.04 3.22 3.06 3hruB1 PHE 181 H 0.41 0.70 0.24 -0.55 8.34 9.13 3hruB1 PHE 181 HA 0.08 0.06 0.53 -0.75 4.62 4.54 3hruB1 PHE 181 HB2 0.03 -0.04 0.00 -0.04 3.15 3.10 3hruB1 PHE 181 HB3 0.30 0.06 0.22 -0.04 3.06 3.59 3hruB1 PHE 181 HD2 0.13 0.14 -0.07 -0.04 7.28 7.43 3hruB1 PHE 181 HE2 0.16 0.09 -0.29 -0.04 7.38 7.29 3hruB1 PHE 181 HZ 0.15 0.00 -0.20 -0.04 7.32 7.23 3hruB1 LEU 182 H -0.03 0.54 0.24 -0.55 8.37 8.57 3hruB1 LEU 182 HA -0.12 0.06 0.29 -0.75 4.35 3.83 3hruB1 LEU 182 HB2 -0.05 -0.05 -0.07 -0.04 1.64 1.42 3hruB1 LEU 182 HB3 -0.08 -0.03 -0.08 -0.04 1.64 1.41 3hruB1 LEU 182 HG 0.01 0.04 -0.32 -0.04 1.64 1.33 3hruB1 LEU 182 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.74 3hruB1 LEU 182 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.69 3hruB1 GLY 183 H -0.60 0.18 0.12 -0.55 8.43 7.58 3hruB1 GLY 183 HA2 -0.75 0.09 0.21 -0.51 4.01 3.05 3hruB1 GLY 183 HA3 -0.26 0.17 0.70 -0.51 4.01 4.10 3hruB1 TYR 184 H 0.09 0.22 0.13 -0.55 8.29 8.18 3hruB1 TYR 184 HA -0.15 0.14 0.87 -0.75 4.56 4.67 3hruB1 TYR 184 HB2 0.07 0.07 -0.02 -0.04 3.06 3.14 3hruB1 TYR 184 HB3 -0.02 0.01 0.06 -0.04 2.98 2.99 3hruB1 TYR 184 HD2 -0.68 -0.03 -0.23 -0.04 7.15 6.17 3hruB1 TYR 184 HE2 -0.43 -0.02 -0.23 -0.04 6.85 6.12 3hruB1 ASP 185 H -0.50 0.38 0.11 -0.55 8.40 7.85 3hruB1 ASP 185 HA -0.27 0.14 0.79 -0.75 4.63 4.54 3hruB1 ASP 185 HB2 -0.18 0.20 0.13 -0.04 2.71 2.82 3hruB1 ASP 185 HB3 -0.30 -0.25 0.21 -0.04 2.70 2.32 3hruB1 ASP 186 H -0.23 0.20 0.15 -0.55 8.40 7.97 3hruB1 ASP 186 HA -0.41 0.14 0.19 -0.75 4.63 3.79 3hruB1 ASP 186 HB2 -0.09 -0.04 0.15 -0.04 2.71 2.69 3hruB1 ASP 186 HB3 -0.05 0.04 -0.02 -0.04 2.70 2.63 3hruB1 PHE 187 H -0.05 -0.07 -0.13 -0.55 8.34 7.54 3hruB1 PHE 187 HA -0.16 0.28 0.82 -0.75 4.62 4.81 3hruB1 PHE 187 HB2 -0.08 0.01 -0.01 -0.04 3.15 3.03 3hruB1 PHE 187 HB3 -0.09 -0.07 0.05 -0.04 3.06 2.91 3hruB1 PHE 187 HD2 -0.02 -0.01 -0.15 -0.04 7.28 7.06 3hruB1 PHE 187 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.31 3hruB1 PHE 187 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.27 3hruB1 SER 188 H -0.02 -0.07 -0.06 -0.55 8.46 7.76 3hruB1 SER 188 HA 0.01 0.10 0.41 -0.75 4.49 4.25 3hruB1 SER 188 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 3hruB1 SER 188 HB3 -0.12 -0.11 0.12 -0.04 3.93 3.77 3hruB1 HIS 189 H -0.39 0.25 -0.28 -0.55 8.41 7.45 3hruB1 HIS 189 HA -0.08 0.09 0.19 -0.75 4.63 4.08 3hruB1 HIS 189 HB2 -0.08 0.46 0.53 -0.04 3.26 4.13 3hruB1 HIS 189 HB3 0.03 -0.16 0.29 -0.04 3.20 3.31 3hruB1 HIS 189 HD2 0.07 -0.07 0.03 -0.04 6.97 6.95 3hruB1 HIS 189 HE1 -0.21 -0.04 0.01 -0.04 7.75 7.48 3hruB1 LEU 190 H -0.22 0.03 0.01 -0.55 8.37 7.63 3hruB1 LEU 190 HA 0.17 0.32 0.97 -0.75 4.35 5.05 3hruB1 LEU 190 HB2 -0.01 -0.10 -0.00 -0.04 1.64 1.49 3hruB1 LEU 190 HB3 0.08 0.05 -0.16 -0.04 1.64 1.57 3hruB1 LEU 190 HG 0.02 -0.04 -0.32 -0.04 1.64 1.27 3hruB1 LEU 190 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 3hruB1 LEU 190 HD23 0.08 0.06 -0.38 -0.04 0.89 0.61 3hruB1 TYR 191 H 0.52 0.49 0.18 -0.55 8.29 8.93 3hruB1 TYR 191 HA 0.29 0.13 0.75 -0.75 4.56 4.97 3hruB1 TYR 191 HB2 0.14 -0.03 0.06 -0.04 3.06 3.18 3hruB1 TYR 191 HB3 0.31 0.05 -0.06 -0.04 2.98 3.23 3hruB1 TYR 191 HD2 0.14 0.16 -0.11 -0.04 7.15 7.30 3hruB1 TYR 191 HE2 -0.20 0.06 -0.05 -0.04 6.85 6.61 3hruB1 SER 192 H 0.14 0.53 0.34 -0.55 8.46 8.92 3hruB1 SER 192 HA 0.11 0.37 1.02 -0.75 4.49 5.23 3hruB1 SER 192 HB2 -0.04 -0.14 0.13 -0.04 3.95 3.86 3hruB1 SER 192 HB3 0.02 0.03 0.07 -0.04 3.93 4.01 3hruB1 LEU 193 H 0.09 0.47 0.38 -0.55 8.37 8.76 3hruB1 LEU 193 HA 0.15 0.20 1.08 -0.75 4.35 5.02 3hruB1 LEU 193 HB2 0.09 -0.04 -0.03 -0.04 1.64 1.62 3hruB1 LEU 193 HB3 0.10 0.02 -0.08 -0.04 1.64 1.64 3hruB1 LEU 193 HG 0.15 -0.02 -0.37 -0.04 1.64 1.36 3hruB1 LEU 193 HD13 0.07 -0.00 -0.17 -0.04 0.93 0.79 3hruB1 LEU 193 HD23 0.16 0.01 -0.20 -0.04 0.89 0.82 3hruB1 GLU 194 H 0.09 0.73 0.32 -0.55 8.60 9.20 3hruB1 GLU 194 HA 0.04 0.37 0.98 -0.75 4.29 4.93 3hruB1 GLU 194 HB2 0.04 0.02 0.01 -0.04 2.09 2.12 3hruB1 GLU 194 HB3 0.05 -0.12 0.22 -0.04 1.99 2.10 3hruB1 GLU 194 HG2 0.02 -0.05 -0.06 -0.04 2.34 2.22 3hruB1 GLU 194 HG3 0.03 -0.01 -0.08 -0.04 2.34 2.23 3hruB1 VAL 195 H 0.03 0.76 0.21 -0.55 8.24 8.70 3hruB1 VAL 195 HA 0.04 0.19 1.03 -0.75 4.13 4.63 3hruB1 VAL 195 HB 0.04 -0.08 -0.15 -0.04 2.12 1.89 3hruB1 VAL 195 HG13 0.02 0.04 -0.14 -0.04 0.97 0.84 3hruB1 VAL 195 HG23 0.02 0.04 -0.01 -0.04 0.95 0.97 3hruB1 ASP 196 H 0.02 0.22 0.19 -0.55 8.40 8.28 3hruB1 ASP 196 HA 0.01 0.02 0.35 -0.75 4.63 4.25 3hruB1 ASP 196 HB2 0.00 0.10 -0.08 -0.04 2.71 2.70 3hruB1 ASP 196 HB3 0.00 0.00 0.21 -0.04 2.70 2.87 3hruB1 GLY 197 H 0.02 0.03 -0.36 -0.55 8.43 7.58 3hruB1 GLY 197 HA2 0.01 -0.04 0.22 -0.51 4.01 3.69 3hruB1 GLY 197 HA3 0.01 0.05 0.37 -0.51 4.01 3.92 3hruB1 GLN 198 H 0.02 0.41 -0.22 -0.55 8.47 8.12 3hruB1 GLN 198 HA 0.01 0.09 0.59 -0.75 4.36 4.30 3hruB1 GLN 198 HB2 0.01 0.09 -0.20 -0.04 2.15 2.01 3hruB1 GLN 198 HB3 0.01 0.05 -0.04 -0.04 2.02 1.99 3hruB1 GLN 198 HG2 0.01 0.02 0.13 -0.04 2.40 2.51 3hruB1 GLN 198 HG3 0.01 -0.03 0.21 -0.04 2.39 2.53 3hruB1 GLN 198 HE21 0.00 -0.04 0.03 -0.04 6.97 6.93 3hruB1 GLN 198 HE22 0.00 -0.02 0.07 -0.04 7.69 7.71 3hruB1 GLU 199 H 0.01 0.15 0.19 -0.55 8.60 8.40 3hruB1 GLU 199 HA 0.03 0.39 1.09 -0.75 4.29 5.04 3hruB1 GLU 199 HB2 0.01 -0.04 -0.00 -0.04 2.09 2.03 3hruB1 GLU 199 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 3hruB1 GLU 199 HG2 0.03 -0.00 -0.10 -0.04 2.34 2.22 3hruB1 GLU 199 HG3 0.02 0.13 0.11 -0.04 2.34 2.57 3hruB1 ILE 200 H 0.05 0.41 0.38 -0.55 8.25 8.53 3hruB1 ILE 200 HA 0.04 0.15 0.89 -0.75 4.18 4.51 3hruB1 ILE 200 HB 0.05 -0.02 -0.06 -0.04 1.89 1.81 3hruB1 ILE 200 HG12 0.01 -0.03 0.05 -0.04 1.49 1.48 3hruB1 ILE 200 HG13 0.01 0.08 -0.31 -0.04 1.21 0.94 3hruB1 ILE 200 HG23 0.08 -0.01 -0.25 -0.04 0.93 0.71 3hruB1 ILE 200 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 3hruB1 GLN 201 H 0.07 0.22 0.13 -0.55 8.47 8.34 3hruB1 GLN 201 HA 0.11 0.32 0.97 -0.75 4.36 5.01 3hruB1 GLN 201 HB2 0.07 -0.02 0.11 -0.04 2.15 2.27 3hruB1 GLN 201 HB3 0.08 0.00 -0.06 -0.04 2.02 2.00 3hruB1 GLN 201 HG2 0.05 -0.07 -0.30 -0.04 2.40 2.03 3hruB1 GLN 201 HG3 0.04 -0.00 -0.07 -0.04 2.39 2.32 3hruB1 GLN 201 HE21 0.03 -0.03 -0.12 -0.04 6.97 6.81 3hruB1 GLN 201 HE22 0.05 0.17 -0.17 -0.04 7.69 7.70 3hruB1 LEU 202 H 0.19 0.64 0.20 -0.55 8.37 8.85 3hruB1 LEU 202 HA 0.16 0.12 0.88 -0.75 4.35 4.76 3hruB1 LEU 202 HB2 0.14 -0.02 0.05 -0.04 1.64 1.78 3hruB1 LEU 202 HB3 0.04 -0.02 -0.08 -0.04 1.64 1.54 3hruB1 LEU 202 HG 0.13 0.03 -0.19 -0.04 1.64 1.57 3hruB1 LEU 202 HD13 0.02 0.00 -0.17 -0.04 0.93 0.75 3hruB1 LEU 202 HD23 0.22 0.01 -0.22 -0.04 0.89 0.86 3hruB1 ALA 203 H 0.03 0.10 0.13 -0.55 8.40 8.12 3hruB1 ALA 203 HA 0.13 0.25 0.54 -0.75 4.34 4.50 3hruB1 ALA 203 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.49 3hruB1 GLN 204 H 0.14 0.23 0.22 -0.55 8.47 8.51 3hruB1 GLN 204 HA 0.23 0.12 0.57 -0.75 4.36 4.52 3hruB1 GLN 204 HB2 0.34 0.09 0.12 -0.04 2.15 2.66 3hruB1 GLN 204 HB3 0.12 0.02 0.20 -0.04 2.02 2.32 3hruB1 GLN 204 HG2 0.05 -0.05 -0.03 -0.04 2.40 2.34 3hruB1 GLN 204 HG3 0.12 0.06 -0.00 -0.04 2.39 2.52 3hruB1 GLN 204 HE21 -0.06 0.04 -0.11 -0.04 6.97 6.80 3hruB1 GLN 204 HE22 -0.07 -0.02 -0.14 -0.04 7.69 7.42 3hruB1 PRO 205 HA -0.10 0.13 0.35 -0.51 4.44 4.31 3hruB1 PRO 205 HB2 -0.10 0.05 -0.04 -0.04 2.28 2.15 3hruB1 PRO 205 HB3 -0.07 0.08 0.10 -0.04 2.02 2.09 3hruB1 PRO 205 HG2 -0.08 -0.02 0.01 -0.04 2.03 1.90 3hruB1 PRO 205 HG3 -0.05 0.10 0.06 -0.04 2.03 2.10 3hruB1 PRO 205 HD2 0.01 -0.09 0.22 -0.04 3.68 3.78 3hruB1 PRO 205 HD3 -0.01 0.20 0.17 -0.04 3.65 3.97 3hruB1 ILE 206 H -0.13 0.09 -0.65 -0.55 8.25 7.01 3hruB1 ILE 206 HA -0.20 0.14 0.66 -0.75 4.18 4.03 3hruB1 ILE 206 HB -0.22 -0.05 -0.00 -0.04 1.89 1.58 3hruB1 ILE 206 HG12 -1.05 0.04 -0.00 -0.04 1.49 0.44 3hruB1 ILE 206 HG13 -0.42 0.02 0.00 -0.04 1.21 0.77 3hruB1 ILE 206 HG23 -0.18 0.02 -0.14 -0.04 0.93 0.59 3hruB1 ILE 206 HD13 -0.25 -0.02 -0.14 -0.04 0.88 0.42 3hruB1 ALA 207 H -0.21 0.42 -0.19 -0.55 8.40 7.87 3hruB1 ALA 207 HA -0.28 0.14 0.74 -0.75 4.34 4.19 3hruB1 ALA 207 HB3 -0.74 0.01 0.07 -0.04 1.41 0.71 3hruB1 GLN 208 H -0.23 0.25 -0.35 -0.55 8.47 7.60 3hruB1 GLN 208 HA -0.27 0.03 0.61 -0.75 4.36 3.97 3hruB1 GLN 208 HB2 -0.15 0.02 0.10 -0.04 2.15 2.08 3hruB1 GLN 208 HB3 -0.16 0.06 0.01 -0.04 2.02 1.89 3hruB1 GLN 208 HG2 -0.16 0.30 0.08 -0.04 2.40 2.58 3hruB1 GLN 208 HG3 -0.18 0.00 -0.39 -0.04 2.39 1.78 3hruB1 GLN 208 HE21 -0.09 -0.00 -0.00 -0.04 6.97 6.84 3hruB1 GLN 208 HE22 -0.13 0.03 -0.03 -0.04 7.69 7.52 3hruB1 GLN 209 H -0.22 0.14 -0.59 -0.55 8.47 7.26 3hruB1 GLN 209 HA -0.16 0.22 0.74 -0.75 4.36 4.41 3hruB1 GLN 209 HB2 -0.13 0.09 0.04 -0.04 2.15 2.11 3hruB1 GLN 209 HB3 -0.06 -0.15 0.21 -0.04 2.02 1.98 3hruB1 GLN 209 HG2 -0.41 0.04 -0.04 -0.04 2.40 1.95 3hruB1 GLN 209 HG3 -0.21 0.16 -0.08 -0.04 2.39 2.22 3hruB1 GLN 209 HE21 -0.14 -0.10 -0.00 -0.04 6.97 6.69 3hruB1 GLN 209 HE22 -0.61 0.04 0.02 -0.04 7.69 7.09 3hruB1 ILE 210 H -0.34 0.22 -0.30 -0.55 8.25 7.27 3hruB1 ILE 210 HA 0.04 0.21 1.01 -0.75 4.18 4.68 3hruB1 ILE 210 HB -0.17 -0.05 0.10 -0.04 1.89 1.73 3hruB1 ILE 210 HG12 0.01 0.02 -0.01 -0.04 1.49 1.48 3hruB1 ILE 210 HG13 -0.06 -0.09 -0.46 -0.04 1.21 0.57 3hruB1 ILE 210 HG23 -0.06 0.00 -0.18 -0.04 0.93 0.66 3hruB1 ILE 210 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.81 3hruB1 TYR 211 H 0.26 0.67 0.24 -0.55 8.29 8.91 3hruB1 TYR 211 HA -0.07 0.23 0.79 -0.75 4.56 4.75 3hruB1 TYR 211 HB2 0.02 -0.08 -0.07 -0.04 3.06 2.88 3hruB1 TYR 211 HB3 0.02 -0.02 -0.34 -0.04 2.98 2.61 3hruB1 TYR 211 HD2 0.03 -0.07 -0.62 -0.04 7.15 6.45 3hruB1 TYR 211 HE2 0.09 0.01 -0.23 -0.04 6.85 6.69 3hruB1 VAL 212 H -0.02 0.89 0.31 -0.55 8.24 8.87 3hruB1 VAL 212 HA -0.01 0.32 1.08 -0.75 4.13 4.76 3hruB1 VAL 212 HB -0.04 -0.03 -0.02 -0.04 2.12 1.99 3hruB1 VAL 212 HG13 -0.17 -0.02 -0.27 -0.04 0.97 0.47 3hruB1 VAL 212 HG23 -0.35 -0.01 -0.16 -0.04 0.95 0.38 3hruB1 GLU 213 H 0.11 0.41 0.32 -0.55 8.60 8.89 3hruB1 GLU 213 HA 0.13 0.05 0.54 -0.75 4.29 4.26 3hruB1 GLU 213 HB2 0.04 0.06 0.03 -0.04 2.09 2.18 3hruB1 GLU 213 HB3 0.09 -0.05 0.03 -0.04 1.99 2.01 3hruB1 GLU 213 HG2 -0.05 -0.04 -0.49 -0.04 2.34 1.72 3hruB1 GLU 213 HG3 0.10 0.01 -0.08 -0.04 2.34 2.33 3hruB1 LYS 214 H 0.12 0.08 0.07 -0.55 8.42 8.14 3hruB1 LYS 214 HA -0.41 0.10 0.29 -0.75 4.32 3.54 3hruB1 LYS 214 HB2 0.04 -0.00 0.17 -0.04 1.87 2.04 3hruB1 LYS 214 HB3 -0.06 -0.28 0.25 -0.04 1.79 1.66 3hruB1 LYS 214 HG2 -0.39 0.01 0.01 -0.04 1.46 1.05 3hruB1 LYS 214 HG3 -0.10 -0.03 0.04 -0.04 1.46 1.33 3hruB1 LYS 214 HD2 -0.20 -0.13 -0.04 -0.04 1.69 1.28 3hruB1 LYS 214 HD3 -0.56 0.30 -0.13 -0.04 1.68 1.25 3hruB1 LYS 214 HE2 -0.49 0.01 -0.13 -0.04 2.99 2.34 3hruB1 LYS 214 HE3 -0.15 -0.05 -0.05 -0.04 2.99 2.70 3hruB1 ILE 215 H -0.06 0.02 0.04 -0.55 8.25 7.70 3hruB1 ILE 215 HA -0.05 -0.00 0.17 -0.75 4.18 3.55 3hruB1 ILE 215 HB -0.01 -0.05 -0.00 -0.04 1.89 1.79 3hruB1 ILE 215 HG12 -0.01 0.05 0.03 -0.04 1.49 1.52 3hruB1 ILE 215 HG13 -0.02 -0.04 0.04 -0.04 1.21 1.15 3hruB1 ILE 215 HG23 0.01 0.01 -0.29 -0.04 0.93 0.62 3hruB1 ILE 215 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83