============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 14 1.040 18.018 -8.225 30.000 -99.200 -91.000 TRP6 14 1.020 19.824 -9.603 29.336 -99.200 -91.000 PHE 26 1.000 2.588 -1.051 38.681 -99.200 -91.000 PHE 35 1.000 18.806 -10.267 48.533 -99.200 -91.000 TYR 36 0.840 19.979 -3.774 45.779 -99.200 -91.000 HIS 42 0.900 6.858 6.870 34.516 -99.200 -91.000 TYR 45 0.840 5.460 9.458 42.860 -99.200 -91.000 PHE 50 1.000 5.687 -0.819 43.631 -99.200 -91.000 HIS 69 0.900 11.757 -12.879 43.966 -99.200 -91.000 HIS 77 0.900 18.300 10.732 41.848 -99.200 -91.000 PHE 80 1.000 9.421 11.422 39.298 -99.200 -91.000 TYR 85 0.840 6.993 11.389 33.877 -99.200 -91.000 PHE 87 1.000 18.276 14.282 38.692 -99.200 -91.000 PHE 100 1.000 20.464 -13.750 39.179 -99.200 -91.000 TRP 114 1.040 33.748 0.074 27.664 -99.200 -91.000 TRP6 114 1.020 31.761 -1.199 27.809 -99.200 -91.000 PHE 130 1.000 5.718 -9.255 30.269 -99.200 -91.000 HIS 134 0.900 -2.307 0.574 16.999 -99.200 -91.000 TYR 150 0.840 21.956 4.283 21.887 -99.200 -91.000 PHE 162 1.000 5.156 17.785 26.682 -99.200 -91.000 PHE 169 1.000 18.971 6.675 25.751 -99.200 -91.000 TYR 173 0.840 13.079 2.201 13.775 -99.200 -91.000 HIS 189 0.900 18.129 1.691 25.084 -99.200 -91.000 PHE 193 1.000 32.148 -3.784 22.916 -99.200 -91.000 TYR 197 0.840 22.091 -8.494 24.485 -99.200 -91.000 PHE 198 1.000 28.173 -4.531 29.110 -99.200 -91.000 TRP 205 1.040 9.581 11.722 29.039 -99.200 -91.000 TRP6 205 1.020 9.239 13.258 27.265 -99.200 -91.000 TYR 215 0.840 13.103 10.571 16.870 -99.200 -91.000 TYR 218 0.840 14.121 4.353 25.367 -99.200 -91.000 PHE 224 1.000 20.003 9.617 36.758 -99.200 -91.000 TRP 227 1.040 20.670 7.745 43.171 -99.200 -91.000 TRP6 227 1.020 19.065 6.141 42.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hptB1 ILE 16 HA 0.03 -0.14 0.10 -0.75 4.18 3.42 3hptB1 ILE 16 HB -0.00 -0.00 -0.14 -0.04 1.89 1.70 3hptB1 ILE 16 HG12 0.00 -0.11 -0.24 -0.04 1.49 1.10 3hptB1 ILE 16 HG13 -0.02 0.03 -0.29 -0.04 1.21 0.90 3hptB1 ILE 16 HG23 0.02 0.03 -0.57 -0.04 0.93 0.37 3hptB1 ILE 16 HD13 0.04 -0.04 -0.32 -0.04 0.88 0.52 3hptB1 VAL 17 H 0.02 0.45 -0.01 -0.55 8.24 8.16 3hptB1 VAL 17 HA 0.02 0.26 0.63 -0.75 4.13 4.28 3hptB1 VAL 17 HB -0.00 -0.21 -0.07 -0.04 2.12 1.79 3hptB1 VAL 17 HG13 -0.07 0.07 -0.19 -0.04 0.97 0.74 3hptB1 VAL 17 HG23 -0.03 -0.01 -0.49 -0.04 0.95 0.37 3hptB1 GLY 18 H 0.02 0.18 0.18 -0.55 8.43 8.26 3hptB1 GLY 18 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 3hptB1 GLY 18 HA3 0.01 0.01 0.68 -0.51 4.01 4.21 3hptB1 GLY 19 H 0.02 -0.01 0.17 -0.55 8.43 8.06 3hptB1 GLY 19 HA2 0.03 -0.13 0.41 -0.51 4.01 3.80 3hptB1 GLY 19 HA3 0.02 0.24 0.50 -0.51 4.01 4.26 3hptB1 GLN 20 H -0.00 0.62 0.38 -0.55 8.47 8.92 3hptB1 GLN 20 HA -0.01 0.12 0.59 -0.75 4.36 4.31 3hptB1 GLN 20 HB2 -0.01 -0.04 0.12 -0.04 2.15 2.18 3hptB1 GLN 20 HB3 -0.00 0.05 -0.13 -0.04 2.02 1.90 3hptB1 GLN 20 HG2 -0.00 -0.04 -0.05 -0.04 2.40 2.27 3hptB1 GLN 20 HG3 -0.02 0.14 -0.18 -0.04 2.39 2.29 3hptB1 GLN 20 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.85 3hptB1 GLN 20 HE22 -0.00 0.02 -0.07 -0.04 7.69 7.59 3hptB1 GLU 21 H -0.02 0.07 0.13 -0.55 8.60 8.24 3hptB1 GLU 21 HA -0.06 0.20 0.57 -0.75 4.29 4.26 3hptB1 GLU 21 HB2 -0.02 -0.10 0.08 -0.04 2.09 2.01 3hptB1 GLU 21 HB3 -0.04 0.12 -0.05 -0.04 1.99 1.98 3hptB1 GLU 21 HG2 -0.03 0.07 -0.07 -0.04 2.34 2.28 3hptB1 GLU 21 HG3 -0.02 -0.02 0.00 -0.04 2.34 2.27 3hptB1 CYS 22 H -0.10 0.69 0.30 -0.55 8.50 8.84 3hptB1 CYS 22 HA -0.08 0.01 0.63 -0.75 4.58 4.38 3hptB1 CYS 22 HB2 -0.14 0.04 0.05 -0.04 2.97 2.87 3hptB1 CYS 22 HB3 -0.15 -0.09 -0.06 -0.04 2.97 2.62 3hptB1 LYS 23 H -0.07 0.10 0.11 -0.55 8.42 8.00 3hptB1 LYS 23 HA -0.05 0.11 0.53 -0.75 4.32 4.16 3hptB1 LYS 23 HB2 -0.05 -0.00 0.03 -0.04 1.87 1.80 3hptB1 LYS 23 HB3 -0.04 -0.00 0.09 -0.04 1.79 1.79 3hptB1 LYS 23 HG2 -0.03 0.01 -0.01 -0.04 1.46 1.39 3hptB1 LYS 23 HG3 -0.03 0.07 0.02 -0.04 1.46 1.47 3hptB1 LYS 23 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 3hptB1 LYS 23 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 3hptB1 LYS 23 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3hptB1 LYS 23 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3hptB1 ASP 24 H -0.04 0.12 0.11 -0.55 8.40 8.04 3hptB1 ASP 24 HA -0.06 0.05 0.39 -0.75 4.63 4.25 3hptB1 ASP 24 HB2 -0.03 -0.00 0.16 -0.04 2.71 2.79 3hptB1 ASP 24 HB3 -0.04 0.02 0.04 -0.04 2.70 2.68 3hptB1 GLY 25 H -0.11 0.17 0.16 -0.55 8.43 8.10 3hptB1 GLY 25 HA2 -0.16 -0.12 0.36 -0.51 4.01 3.58 3hptB1 GLY 25 HA3 -0.11 0.10 0.33 -0.51 4.01 3.82 3hptB1 GLU 26 H -0.16 0.58 -0.39 -0.55 8.60 8.07 3hptB1 GLU 26 HA -0.21 0.10 0.42 -0.75 4.29 3.85 3hptB1 GLU 26 HB2 -0.11 0.02 -0.05 -0.04 2.09 1.91 3hptB1 GLU 26 HB3 -0.16 -0.03 -0.01 -0.04 1.99 1.75 3hptB1 GLU 26 HG2 -0.12 -0.00 -0.09 -0.04 2.34 2.08 3hptB1 GLU 26 HG3 -0.09 0.02 0.02 -0.04 2.34 2.24 3hptB1 CYS 27 H -0.32 0.10 -0.19 -0.55 8.50 7.54 3hptB1 CYS 27 HA -0.77 0.22 0.85 -0.75 4.58 4.12 3hptB1 CYS 27 HB2 -0.26 0.04 0.09 -0.04 2.97 2.80 3hptB1 CYS 27 HB3 -0.26 -0.01 0.09 -0.04 2.97 2.75 3hptB1 PRO 28 HA -0.33 0.28 0.03 -0.51 4.44 3.90 3hptB1 PRO 28 HB2 -0.30 -0.02 -0.23 -0.04 2.28 1.68 3hptB1 PRO 28 HB3 -0.34 -0.14 -0.12 -0.04 2.02 1.38 3hptB1 PRO 28 HG2 -1.27 0.08 -0.14 -0.04 2.03 0.66 3hptB1 PRO 28 HG3 -0.62 0.11 -0.09 -0.04 2.03 1.39 3hptB1 PRO 28 HD2 -2.35 0.15 -0.14 -0.04 3.68 1.29 3hptB1 PRO 28 HD3 -0.80 0.21 -0.74 -0.04 3.65 2.28 3hptB1 TRP 29 H -1.63 0.04 -0.30 -0.55 7.97 5.54 3hptB1 TRP 29 HA -0.04 0.25 0.75 -0.75 4.62 4.82 3hptB1 TRP 29 HB2 -0.01 -0.12 0.17 -0.04 3.23 3.23 3hptB1 TRP 29 HB3 -0.06 0.08 0.10 -0.04 3.23 3.31 3hptB1 TRP 29 HD1 -0.03 0.02 -0.16 -0.04 7.22 7.00 3hptB1 TRP 29 HE1 -0.15 0.00 -0.08 -0.04 10.20 9.93 3hptB1 TRP 29 HE3 -0.11 0.17 -0.56 -0.04 7.59 7.05 3hptB1 TRP 29 HZ2 -0.73 -0.00 -0.04 -0.04 7.44 6.63 3hptB1 TRP 29 HZ3 -0.07 0.03 -0.08 -0.04 7.13 6.98 3hptB1 TRP 29 HH2 -0.16 -0.02 -0.02 -0.04 7.19 6.95 3hptB1 GLN 30 H -0.18 0.29 -0.20 -0.55 8.47 7.84 3hptB1 GLN 30 HA 0.14 0.11 0.69 -0.75 4.36 4.54 3hptB1 GLN 30 HB2 -0.04 -0.07 0.14 -0.04 2.15 2.14 3hptB1 GLN 30 HB3 -0.04 0.08 0.15 -0.04 2.02 2.17 3hptB1 GLN 30 HG2 -0.01 -0.04 -0.05 -0.04 2.40 2.25 3hptB1 GLN 30 HG3 0.17 0.10 -0.19 -0.04 2.39 2.42 3hptB1 GLN 30 HE21 0.09 -0.05 0.23 -0.04 6.97 7.20 3hptB1 GLN 30 HE22 0.17 0.32 0.25 -0.04 7.69 8.38 3hptB1 ALA 31 H 0.11 0.63 0.42 -0.55 8.40 9.01 3hptB1 ALA 31 HA 0.08 0.23 0.80 -0.75 4.34 4.70 3hptB1 ALA 31 HB3 0.07 -0.05 -0.18 -0.04 1.41 1.21 3hptB1 LEU 32 H 0.03 0.59 0.27 -0.55 8.37 8.71 3hptB1 LEU 32 HA -0.03 0.20 1.03 -0.75 4.35 4.80 3hptB1 LEU 32 HB2 -0.05 0.02 -0.13 -0.04 1.64 1.44 3hptB1 LEU 32 HB3 -0.11 -0.03 0.09 -0.04 1.64 1.55 3hptB1 LEU 32 HG -0.19 0.01 -0.37 -0.04 1.64 1.06 3hptB1 LEU 32 HD13 -0.16 0.04 0.02 -0.04 0.93 0.79 3hptB1 LEU 32 HD23 -0.54 -0.02 -0.12 -0.04 0.89 0.17 3hptB1 LEU 33 H -0.27 0.65 0.22 -0.55 8.37 8.42 3hptB1 LEU 33 HA -0.11 0.25 0.90 -0.75 4.35 4.64 3hptB1 LEU 33 HB2 -1.27 -0.13 0.10 -0.04 1.64 0.30 3hptB1 LEU 33 HB3 -0.59 0.03 -0.05 -0.04 1.64 1.00 3hptB1 LEU 33 HG -0.32 0.14 -0.30 -0.04 1.64 1.12 3hptB1 LEU 33 HD13 -0.46 -0.02 -0.18 -0.04 0.93 0.23 3hptB1 LEU 33 HD23 -0.05 -0.03 -0.33 -0.04 0.89 0.45 3hptB1 ILE 34 H 0.07 0.60 0.27 -0.55 8.25 8.64 3hptB1 ILE 34 HA 0.11 0.28 0.75 -0.75 4.18 4.57 3hptB1 ILE 34 HB 0.06 -0.05 -0.33 -0.04 1.89 1.53 3hptB1 ILE 34 HG12 0.06 0.03 -0.20 -0.04 1.49 1.33 3hptB1 ILE 34 HG13 0.11 -0.07 -0.04 -0.04 1.21 1.17 3hptB1 ILE 34 HG23 -0.05 0.01 -0.39 -0.04 0.93 0.45 3hptB1 ILE 34 HD13 0.02 -0.00 -0.16 -0.04 0.88 0.70 3hptB1 ASN 35 H 0.31 0.63 0.19 -0.55 8.53 9.11 3hptB1 ASN 35 HA 0.25 0.31 0.68 -0.75 4.76 5.25 3hptB1 ASN 35 HB2 -0.08 -0.16 0.30 -0.04 2.88 2.90 3hptB1 ASN 35 HB3 -0.21 0.12 0.11 -0.04 2.79 2.77 3hptB1 ASN 35 HD21 0.04 0.01 -0.01 -0.04 7.03 7.03 3hptB1 ASN 35 HD22 -0.06 0.12 0.05 -0.04 7.74 7.80 3hptB1 GLU 36 H 0.02 0.14 0.23 -0.55 8.60 8.44 3hptB1 GLU 36 HA 0.03 0.12 0.32 -0.75 4.29 4.01 3hptB1 GLU 36 HB2 0.01 0.01 0.06 -0.04 2.09 2.12 3hptB1 GLU 36 HB3 0.01 0.05 0.09 -0.04 1.99 2.09 3hptB1 GLU 36 HG2 -0.01 0.05 0.10 -0.04 2.34 2.44 3hptB1 GLU 36 HG3 0.01 0.02 0.18 -0.04 2.34 2.50 3hptB1 GLU 37 H 0.03 0.03 -0.23 -0.55 8.60 7.88 3hptB1 GLU 37 HA 0.02 0.17 0.48 -0.75 4.29 4.20 3hptB1 GLU 37 HB2 0.03 -0.04 -0.04 -0.04 2.09 2.00 3hptB1 GLU 37 HB3 0.02 0.06 0.10 -0.04 1.99 2.13 3hptB1 GLU 37 HG2 0.01 -0.15 0.02 -0.04 2.34 2.18 3hptB1 GLU 37 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 3hptB1 ASN 38 H 0.05 0.47 -0.73 -0.55 8.53 7.78 3hptB1 ASN 38 HA 0.05 0.08 0.10 -0.75 4.76 4.24 3hptB1 ASN 38 HB2 0.01 0.16 -0.11 -0.04 2.88 2.90 3hptB1 ASN 38 HB3 0.01 -0.04 0.13 -0.04 2.79 2.85 3hptB1 ASN 38 HD21 0.00 -0.03 -0.08 -0.04 7.03 6.89 3hptB1 ASN 38 HD22 0.00 0.00 -0.11 -0.04 7.74 7.60 3hptB1 GLU 39 H 0.07 -0.09 -0.37 -0.55 8.60 7.66 3hptB1 GLU 39 HA 0.01 0.22 0.81 -0.75 4.29 4.58 3hptB1 GLU 39 HB2 0.08 -0.05 -0.08 -0.04 2.09 2.00 3hptB1 GLU 39 HB3 0.04 0.09 0.01 -0.04 1.99 2.10 3hptB1 GLU 39 HG2 0.03 -0.06 -0.31 -0.04 2.34 1.96 3hptB1 GLU 39 HG3 0.04 -0.03 -0.06 -0.04 2.34 2.24 3hptB1 GLY 40 H -0.03 0.16 0.09 -0.55 8.43 8.10 3hptB1 GLY 40 HA2 -0.08 0.28 0.61 -0.51 4.01 4.32 3hptB1 GLY 40 HA3 -0.11 0.02 0.29 -0.51 4.01 3.70 3hptB1 PHE 41 H -0.43 0.47 0.40 -0.55 8.34 8.23 3hptB1 PHE 41 HA 0.01 0.16 0.92 -0.75 4.62 4.96 3hptB1 PHE 41 HB2 -0.00 -0.01 0.10 -0.04 3.15 3.20 3hptB1 PHE 41 HB3 -0.00 -0.03 -0.10 -0.04 3.06 2.89 3hptB1 PHE 41 HD2 -0.04 -0.02 -0.15 -0.04 7.28 7.02 3hptB1 PHE 41 HE2 -0.15 0.05 -0.45 -0.04 7.38 6.79 3hptB1 PHE 41 HZ -0.74 -0.02 -0.25 -0.04 7.32 6.27 3hptB1 CYS 42 H -0.59 0.24 0.36 -0.55 8.50 7.96 3hptB1 CYS 42 HA -0.08 0.09 0.55 -0.75 4.58 4.39 3hptB1 CYS 42 HB2 -0.62 -0.11 -0.08 -0.04 2.97 2.12 3hptB1 CYS 42 HB3 -0.24 0.16 0.10 -0.04 2.97 2.94 3hptB1 GLY 43 H -0.05 0.73 0.15 -0.55 8.43 8.71 3hptB1 GLY 43 HA2 -0.00 0.16 0.98 -0.51 4.01 4.64 3hptB1 GLY 43 HA3 0.04 0.02 0.41 -0.51 4.01 3.97 3hptB1 GLY 44 H 0.06 0.45 0.34 -0.55 8.43 8.73 3hptB1 GLY 44 HA2 0.04 0.40 0.51 -0.51 4.01 4.45 3hptB1 GLY 44 HA3 0.04 -0.07 0.25 -0.51 4.01 3.72 3hptB1 THR 45 H 0.10 0.71 0.39 -0.55 8.28 8.93 3hptB1 THR 45 HA 0.17 0.34 1.10 -0.75 4.39 5.25 3hptB1 THR 45 HB 0.11 -0.09 0.12 -0.04 4.32 4.42 3hptB1 THR 45 HG23 0.09 0.03 -0.06 -0.04 1.22 1.23 3hptB1 ILE 46 H 0.19 0.76 0.30 -0.55 8.25 8.96 3hptB1 ILE 46 HA 0.13 0.07 0.69 -0.75 4.18 4.33 3hptB1 ILE 46 HB 0.16 0.02 0.12 -0.04 1.89 2.16 3hptB1 ILE 46 HG12 0.10 -0.05 -0.10 -0.04 1.49 1.39 3hptB1 ILE 46 HG13 0.12 0.13 -0.18 -0.04 1.21 1.24 3hptB1 ILE 46 HG23 0.17 -0.01 -0.24 -0.04 0.93 0.81 3hptB1 ILE 46 HD13 0.09 0.03 -0.04 -0.04 0.88 0.92 3hptB1 LEU 47 H 0.16 0.61 0.47 -0.55 8.37 9.07 3hptB1 LEU 47 HA 0.09 0.22 0.93 -0.75 4.35 4.83 3hptB1 LEU 47 HB2 0.18 0.02 -0.01 -0.04 1.64 1.79 3hptB1 LEU 47 HB3 0.10 -0.04 0.01 -0.04 1.64 1.67 3hptB1 LEU 47 HG 0.13 0.06 -0.13 -0.04 1.64 1.65 3hptB1 LEU 47 HD13 0.11 -0.02 -0.14 -0.04 0.93 0.84 3hptB1 LEU 47 HD23 0.08 0.01 -0.13 -0.04 0.89 0.81 3hptB1 SER 48 H 0.22 0.39 0.34 -0.55 8.46 8.86 3hptB1 SER 48 HA 0.35 0.15 0.34 -0.75 4.49 4.58 3hptB1 SER 48 HB2 0.24 -0.05 0.24 -0.04 3.95 4.35 3hptB1 SER 48 HB3 0.21 0.25 0.02 -0.04 3.93 4.36 3hptB1 GLU 49 H 0.15 0.20 0.17 -0.55 8.60 8.57 3hptB1 GLU 49 HA -0.28 0.13 0.44 -0.75 4.29 3.84 3hptB1 GLU 49 HB2 -0.17 -0.02 0.14 -0.04 2.09 2.00 3hptB1 GLU 49 HB3 -0.55 -0.00 0.12 -0.04 1.99 1.52 3hptB1 GLU 49 HG2 -0.48 0.06 0.09 -0.04 2.34 1.96 3hptB1 GLU 49 HG3 -1.26 0.07 0.10 -0.04 2.34 1.20 3hptB1 PHE 50 H 0.16 -0.00 -0.23 -0.55 8.34 7.71 3hptB1 PHE 50 HA -0.18 0.27 0.89 -0.75 4.62 4.84 3hptB1 PHE 50 HB2 -0.22 -0.02 0.02 -0.04 3.15 2.89 3hptB1 PHE 50 HB3 -0.56 0.01 0.05 -0.04 3.06 2.51 3hptB1 PHE 50 HD2 -0.10 0.10 -0.05 -0.04 7.28 7.18 3hptB1 PHE 50 HE2 -0.05 0.09 -0.12 -0.04 7.38 7.26 3hptB1 PHE 50 HZ -0.05 0.01 -0.00 -0.04 7.32 7.24 3hptB1 TYR 51 H 0.19 0.05 -0.13 -0.55 8.29 7.85 3hptB1 TYR 51 HA 0.09 0.50 1.22 -0.75 4.56 5.63 3hptB1 TYR 51 HB2 0.09 -0.10 0.01 -0.04 3.06 3.01 3hptB1 TYR 51 HB3 0.07 0.04 -0.11 -0.04 2.98 2.94 3hptB1 TYR 51 HD2 0.07 -0.06 -0.18 -0.04 7.15 6.94 3hptB1 TYR 51 HE2 -0.01 0.04 -0.08 -0.04 6.85 6.76 3hptB1 ILE 52 H 0.18 0.61 0.36 -0.55 8.25 8.84 3hptB1 ILE 52 HA 0.14 0.24 0.99 -0.75 4.18 4.79 3hptB1 ILE 52 HB 0.11 -0.07 0.02 -0.04 1.89 1.91 3hptB1 ILE 52 HG12 0.06 0.01 -0.26 -0.04 1.49 1.25 3hptB1 ILE 52 HG13 0.07 -0.01 -0.20 -0.04 1.21 1.03 3hptB1 ILE 52 HG23 0.08 0.01 -0.30 -0.04 0.93 0.67 3hptB1 ILE 52 HD13 0.06 0.03 -0.22 -0.04 0.88 0.71 3hptB1 LEU 53 H 0.13 0.82 0.37 -0.55 8.37 9.14 3hptB1 LEU 53 HA 0.15 0.20 1.04 -0.75 4.35 4.99 3hptB1 LEU 53 HB2 0.14 -0.04 0.06 -0.04 1.64 1.76 3hptB1 LEU 53 HB3 0.12 -0.02 0.20 -0.04 1.64 1.90 3hptB1 LEU 53 HG 0.12 0.07 -0.14 -0.04 1.64 1.65 3hptB1 LEU 53 HD13 0.20 0.02 0.03 -0.04 0.93 1.14 3hptB1 LEU 53 HD23 0.14 -0.02 -0.09 -0.04 0.89 0.88 3hptB1 THR 54 H 0.09 0.61 0.33 -0.55 8.28 8.76 3hptB1 THR 54 HA 0.02 0.43 0.76 -0.75 4.39 4.85 3hptB1 THR 54 HB 0.00 0.01 -0.20 -0.04 4.32 4.09 3hptB1 THR 54 HG23 -0.02 0.00 -0.29 -0.04 1.22 0.87 3hptB1 ALA 55 H -0.11 0.22 0.19 -0.55 8.40 8.15 3hptB1 ALA 55 HA -0.08 0.23 0.63 -0.75 4.34 4.37 3hptB1 ALA 55 HB3 -0.16 0.01 0.07 -0.04 1.41 1.29 3hptB1 ALA 56 H -0.21 0.11 -0.29 -0.55 8.40 7.46 3hptB1 ALA 56 HA -0.23 0.10 0.29 -0.75 4.34 3.75 3hptB1 ALA 56 HB3 -0.65 0.07 0.11 -0.04 1.41 0.91 3hptB1 HIS 57 H -0.41 0.08 -0.26 -0.55 8.41 7.28 3hptB1 HIS 57 HA -0.33 0.09 0.19 -0.75 4.63 3.82 3hptB1 HIS 57 HB2 -0.38 0.07 0.03 -0.04 3.26 2.93 3hptB1 HIS 57 HB3 -0.76 -0.04 0.04 -0.04 3.20 2.40 3hptB1 HIS 57 HD2 0.09 0.01 -0.29 -0.04 6.97 6.74 3hptB1 HIS 57 HE1 0.13 0.13 0.16 -0.04 7.75 8.13 3hptB1 CYS 58 H -0.54 0.14 -0.50 -0.55 8.50 7.05 3hptB1 CYS 58 HA -0.08 0.09 0.32 -0.75 4.58 4.16 3hptB1 CYS 58 HB2 -0.26 0.20 0.01 -0.04 2.97 2.88 3hptB1 CYS 58 HB3 -0.13 0.02 -0.12 -0.04 2.97 2.69 3hptB1 LEU 59 H -0.15 0.35 -0.33 -0.55 8.37 7.69 3hptB1 LEU 59 HA -0.16 0.05 0.31 -0.75 4.35 3.79 3hptB1 LEU 59 HB2 -0.32 0.10 0.02 -0.04 1.64 1.41 3hptB1 LEU 59 HB3 -0.10 -0.02 -0.00 -0.04 1.64 1.49 3hptB1 LEU 59 HG -0.13 0.07 0.01 -0.04 1.64 1.55 3hptB1 LEU 59 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.78 3hptB1 LEU 59 HD23 0.08 -0.01 -0.15 -0.04 0.89 0.77 3hptB1 TYR 60 H 0.17 0.29 -0.43 -0.55 8.29 7.77 3hptB1 TYR 60 HA 0.03 0.12 0.50 -0.75 4.56 4.45 3hptB1 TYR 60 HB2 0.04 0.15 0.04 -0.04 3.06 3.25 3hptB1 TYR 60 HB3 0.05 -0.04 0.13 -0.04 2.98 3.08 3hptB1 TYR 60 HD2 -0.03 0.06 -0.01 -0.04 7.15 7.13 3hptB1 TYR 60 HE2 -0.05 -0.03 -0.09 -0.04 6.85 6.65 3hptB1 GLN 61 H -0.02 0.41 -0.60 -0.55 8.47 7.71 3hptB1 GLN 61 HA 0.00 0.15 0.77 -0.75 4.36 4.53 3hptB1 GLN 61 HB2 0.05 0.12 0.05 -0.04 2.15 2.33 3hptB1 GLN 61 HB3 0.02 -0.05 0.14 -0.04 2.02 2.08 3hptB1 GLN 61 HG2 0.12 0.01 -0.17 -0.04 2.40 2.33 3hptB1 GLN 61 HG3 0.17 0.13 -0.18 -0.04 2.39 2.47 3hptB1 GLN 61 HE21 0.21 -0.04 -0.03 -0.04 6.97 7.07 3hptB1 GLN 61 HE22 0.16 0.01 -0.05 -0.04 7.69 7.77 3hptB1 ALA 61 H -0.13 0.37 -0.19 -0.55 8.40 7.91 3hptB1 ALA 61 HA -0.24 -0.00 0.39 -0.75 4.34 3.74 3hptB1 ALA 61 HB3 -0.68 0.03 -0.08 -0.04 1.41 0.64 3hptB1 LYS 62 H -0.06 0.06 0.10 -0.55 8.42 7.97 3hptB1 LYS 62 HA -0.00 0.10 0.48 -0.75 4.32 4.14 3hptB1 ARG 63 H 0.01 0.04 0.09 -0.55 8.46 8.04 3hptB1 ARG 63 HA -0.08 0.23 0.72 -0.75 4.34 4.46 3hptB1 ARG 63 HB2 -0.01 -0.10 0.03 -0.04 1.90 1.79 3hptB1 ARG 63 HB3 -0.04 0.06 -0.00 -0.04 1.80 1.77 3hptB1 ARG 63 HG2 -0.06 0.08 0.03 -0.04 1.67 1.67 3hptB1 ARG 63 HG3 -0.03 -0.05 -0.32 -0.04 1.67 1.23 3hptB1 ARG 63 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.09 3hptB1 ARG 63 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 3hptB1 PHE 64 H -0.34 0.26 0.13 -0.55 8.34 7.83 3hptB1 PHE 64 HA 0.10 0.21 0.54 -0.75 4.62 4.72 3hptB1 PHE 64 HB2 0.34 0.07 0.00 -0.04 3.15 3.53 3hptB1 PHE 64 HB3 0.23 -0.01 -0.22 -0.04 3.06 3.01 3hptB1 PHE 64 HD2 0.06 0.05 -0.38 -0.04 7.28 6.97 3hptB1 PHE 64 HE2 0.02 0.05 -0.12 -0.04 7.38 7.29 3hptB1 PHE 64 HZ 0.02 -0.06 -0.11 -0.04 7.32 7.13 3hptB1 LYS 65 H 0.28 0.61 0.31 -0.55 8.42 9.07 3hptB1 LYS 65 HA 0.10 0.09 0.77 -0.75 4.32 4.53 3hptB1 LYS 65 HB2 0.08 0.01 -0.04 -0.04 1.87 1.88 3hptB1 LYS 65 HB3 0.06 0.06 0.03 -0.04 1.79 1.90 3hptB1 LYS 65 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 3hptB1 LYS 65 HG3 0.03 -0.04 -0.37 -0.04 1.46 1.04 3hptB1 LYS 65 HD2 0.02 0.02 -0.14 -0.04 1.69 1.54 3hptB1 LYS 65 HD3 0.00 -0.03 -0.20 -0.04 1.68 1.42 3hptB1 LYS 65 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.84 3hptB1 LYS 65 HE3 0.00 0.00 -0.13 -0.04 2.99 2.83 3hptB1 VAL 66 H 0.11 0.74 0.30 -0.55 8.24 8.85 3hptB1 VAL 66 HA 0.07 0.29 1.06 -0.75 4.13 4.79 3hptB1 VAL 66 HB 0.12 -0.02 0.04 -0.04 2.12 2.22 3hptB1 VAL 66 HG13 0.06 -0.01 -0.28 -0.04 0.97 0.70 3hptB1 VAL 66 HG23 0.14 -0.01 -0.29 -0.04 0.95 0.75 3hptB1 ARG 67 H 0.02 0.78 0.36 -0.55 8.46 9.06 3hptB1 ARG 67 HA 0.06 0.34 1.13 -0.75 4.34 5.11 3hptB1 ARG 67 HB2 -0.02 -0.04 -0.03 -0.04 1.90 1.78 3hptB1 ARG 67 HB3 -0.05 -0.05 0.07 -0.04 1.80 1.73 3hptB1 ARG 67 HG2 -0.00 0.04 -0.15 -0.04 1.67 1.52 3hptB1 ARG 67 HG3 -0.01 -0.01 -0.14 -0.04 1.67 1.46 3hptB1 ARG 67 HD2 -0.12 -0.03 -0.13 -0.04 3.22 2.90 3hptB1 ARG 67 HD3 -0.05 -0.02 -0.13 -0.04 3.22 2.97 3hptB1 VAL 68 H 0.09 0.70 0.40 -0.55 8.24 8.88 3hptB1 VAL 68 HA 0.07 0.22 1.03 -0.75 4.13 4.69 3hptB1 VAL 68 HB 0.07 0.09 0.10 -0.04 2.12 2.34 3hptB1 VAL 68 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 3hptB1 VAL 68 HG23 0.13 0.02 -0.05 -0.04 0.95 1.01 3hptB1 GLY 69 H 0.05 0.35 0.21 -0.55 8.43 8.49 3hptB1 GLY 69 HA2 0.01 0.23 0.32 -0.51 4.01 4.05 3hptB1 GLY 69 HA3 0.03 0.19 0.44 -0.51 4.01 4.16 3hptB1 ASP 70 H 0.08 0.05 -0.39 -0.55 8.40 7.60 3hptB1 ASP 70 HA 0.05 0.07 0.62 -0.75 4.63 4.61 3hptB1 ASP 70 HB2 -0.03 -0.01 -0.15 -0.04 2.71 2.48 3hptB1 ASP 70 HB3 -0.00 0.01 -0.13 -0.04 2.70 2.54 3hptB1 ARG 71 H 0.09 0.04 0.17 -0.55 8.46 8.20 3hptB1 ARG 71 HA 0.11 0.18 0.90 -0.75 4.34 4.78 3hptB1 ARG 71 HB2 0.03 -0.03 0.09 -0.04 1.90 1.95 3hptB1 ARG 71 HB3 0.01 0.00 0.03 -0.04 1.80 1.80 3hptB1 ARG 71 HG2 0.02 0.09 -0.49 -0.04 1.67 1.25 3hptB1 ARG 71 HG3 -0.01 -0.01 -0.08 -0.04 1.67 1.53 3hptB1 ARG 71 HD2 -0.05 0.08 -0.10 -0.04 3.22 3.11 3hptB1 ARG 71 HD3 -0.06 -0.12 -0.12 -0.04 3.22 2.88 3hptB1 ASN 72 H 0.08 0.08 0.22 -0.55 8.53 8.37 3hptB1 ASN 72 HA 0.14 0.66 0.99 -0.75 4.76 5.79 3hptB1 ASN 72 HB2 0.05 0.04 0.02 -0.04 2.88 2.94 3hptB1 ASN 72 HB3 0.04 -0.02 0.16 -0.04 2.79 2.92 3hptB1 ASN 72 HD21 0.04 -0.04 -0.02 -0.04 7.03 6.97 3hptB1 ASN 72 HD22 0.06 0.09 -0.17 -0.04 7.74 7.67 3hptB1 THR 73 H 0.07 0.66 0.28 -0.55 8.28 8.74 3hptB1 THR 73 HA -0.05 0.11 0.48 -0.75 4.39 4.17 3hptB1 THR 73 HB -0.08 0.01 0.07 -0.04 4.32 4.28 3hptB1 THR 73 HG23 -0.30 0.03 -0.07 -0.04 1.22 0.84 3hptB1 GLU 74 H 0.02 0.03 -0.09 -0.55 8.60 8.02 3hptB1 GLU 74 HA 0.00 0.13 0.43 -0.75 4.29 4.10 3hptB1 GLN 75 H 0.01 0.16 -0.28 -0.55 8.47 7.81 3hptB1 GLN 75 HA 0.00 0.20 0.84 -0.75 4.36 4.64 3hptB1 GLU 76 H -0.00 0.18 0.05 -0.55 8.60 8.28 3hptB1 GLU 76 HA -0.01 0.15 0.79 -0.75 4.29 4.48 3hptB1 GLU 77 H 0.00 0.37 0.03 -0.55 8.60 8.45 3hptB1 GLU 77 HA 0.00 0.02 0.25 -0.75 4.29 3.81 3hptB1 GLU 77 HB2 0.01 0.14 0.10 -0.04 2.09 2.29 3hptB1 GLU 77 HB3 0.00 -0.02 0.13 -0.04 1.99 2.07 3hptB1 GLU 77 HG2 0.01 -0.04 0.01 -0.04 2.34 2.27 3hptB1 GLU 77 HG3 0.01 0.18 0.07 -0.04 2.34 2.56 3hptB1 GLY 78 H -0.00 -0.04 -0.57 -0.55 8.43 7.27 3hptB1 GLY 78 HA2 -0.00 0.01 0.32 -0.51 4.01 3.83 3hptB1 GLY 78 HA3 -0.00 0.15 0.67 -0.51 4.01 4.32 3hptB1 GLY 79 H -0.00 0.13 0.10 -0.55 8.43 8.11 3hptB1 GLY 79 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 3hptB1 GLY 79 HA3 0.00 0.12 0.46 -0.51 4.01 4.08 3hptB1 GLU 80 H 0.00 -0.08 -0.78 -0.55 8.60 7.20 3hptB1 GLU 80 HA 0.02 0.32 0.67 -0.75 4.29 4.55 3hptB1 GLU 80 HB2 -0.00 -0.11 -0.09 -0.04 2.09 1.85 3hptB1 GLU 80 HB3 0.00 0.01 -0.09 -0.04 1.99 1.86 3hptB1 GLU 80 HG2 -0.00 -0.06 -0.10 -0.04 2.34 2.14 3hptB1 GLU 80 HG3 0.01 0.24 -0.21 -0.04 2.34 2.34 3hptB1 ALA 81 H 0.04 0.59 0.30 -0.55 8.40 8.78 3hptB1 ALA 81 HA -0.04 0.08 0.66 -0.75 4.34 4.29 3hptB1 ALA 81 HB3 0.03 0.02 -0.05 -0.04 1.41 1.38 3hptB1 VAL 82 H -0.12 0.19 0.12 -0.55 8.24 7.88 3hptB1 VAL 82 HA 0.03 0.32 1.08 -0.75 4.13 4.80 3hptB1 VAL 82 HB -0.05 -0.03 0.06 -0.04 2.12 2.06 3hptB1 VAL 82 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.69 3hptB1 VAL 82 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.71 3hptB1 HIS 83 H 0.14 0.89 0.36 -0.55 8.41 9.26 3hptB1 HIS 83 HA -0.01 0.13 0.99 -0.75 4.63 4.99 3hptB1 HIS 83 HB2 0.01 -0.02 0.06 -0.04 3.26 3.27 3hptB1 HIS 83 HB3 -0.02 0.02 0.05 -0.04 3.20 3.21 3hptB1 HIS 83 HD2 -0.00 0.06 -0.31 -0.04 6.97 6.67 3hptB1 HIS 83 HE1 -0.10 0.26 -0.23 -0.04 7.75 7.63 3hptB1 GLU 84 H 0.03 0.14 0.17 -0.55 8.60 8.40 3hptB1 GLU 84 HA 0.02 0.13 0.79 -0.75 4.29 4.47 3hptB1 GLU 84 HB2 0.01 -0.06 0.10 -0.04 2.09 2.10 3hptB1 GLU 84 HB3 -0.01 0.12 0.01 -0.04 1.99 2.06 3hptB1 GLU 84 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.32 3hptB1 GLU 84 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.27 3hptB1 VAL 85 H -0.04 0.24 0.19 -0.55 8.24 8.07 3hptB1 VAL 85 HA 0.02 0.09 0.53 -0.75 4.13 4.03 3hptB1 VAL 85 HB -0.16 0.03 0.07 -0.04 2.12 2.02 3hptB1 VAL 85 HG13 0.00 -0.02 -0.32 -0.04 0.97 0.60 3hptB1 VAL 85 HG23 0.05 0.00 -0.13 -0.04 0.95 0.83 3hptB1 GLU 86 H 0.01 0.56 0.42 -0.55 8.60 9.04 3hptB1 GLU 86 HA -0.02 0.09 0.77 -0.75 4.29 4.38 3hptB1 GLU 86 HB2 0.01 -0.07 -0.20 -0.04 2.09 1.79 3hptB1 GLU 86 HB3 -0.02 0.07 -0.16 -0.04 1.99 1.84 3hptB1 GLU 86 HG2 -0.03 -0.01 -0.21 -0.04 2.34 2.05 3hptB1 GLU 86 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 3hptB1 VAL 87 H 0.00 0.47 0.20 -0.55 8.24 8.36 3hptB1 VAL 87 HA -0.00 0.19 0.89 -0.75 4.13 4.45 3hptB1 VAL 87 HB 0.03 -0.09 0.02 -0.04 2.12 2.04 3hptB1 VAL 87 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 3hptB1 VAL 87 HG23 -0.01 0.03 -0.22 -0.04 0.95 0.71 3hptB1 VAL 88 H 0.02 0.22 0.11 -0.55 8.24 8.03 3hptB1 VAL 88 HA 0.10 0.21 1.08 -0.75 4.13 4.77 3hptB1 VAL 88 HB 0.14 0.03 0.03 -0.04 2.12 2.28 3hptB1 VAL 88 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 3hptB1 VAL 88 HG23 0.06 -0.01 -0.13 -0.04 0.95 0.83 3hptB1 ILE 89 H 0.13 0.78 0.19 -0.55 8.25 8.80 3hptB1 ILE 89 HA 0.11 0.16 0.81 -0.75 4.18 4.50 3hptB1 ILE 89 HB 0.06 -0.05 0.20 -0.04 1.89 2.06 3hptB1 ILE 89 HG12 0.01 0.04 -0.11 -0.04 1.49 1.39 3hptB1 ILE 89 HG13 0.06 -0.12 -0.51 -0.04 1.21 0.60 3hptB1 ILE 89 HG23 -0.06 -0.01 -0.04 -0.04 0.93 0.78 3hptB1 ILE 89 HD13 0.06 0.01 -0.12 -0.04 0.88 0.78 3hptB1 LYS 90 H 0.14 0.23 -0.06 -0.55 8.42 8.17 3hptB1 LYS 90 HA 0.16 0.07 0.82 -0.75 4.32 4.62 3hptB1 LYS 90 HB2 0.06 0.01 0.03 -0.04 1.87 1.93 3hptB1 LYS 90 HB3 0.12 0.00 0.02 -0.04 1.79 1.88 3hptB1 LYS 90 HG2 0.12 0.13 -0.02 -0.04 1.46 1.65 3hptB1 LYS 90 HG3 -0.02 -0.06 0.08 -0.04 1.46 1.42 3hptB1 LYS 90 HD2 0.31 -0.02 -0.05 -0.04 1.69 1.88 3hptB1 LYS 90 HD3 0.11 0.00 -0.05 -0.04 1.68 1.71 3hptB1 LYS 90 HE2 0.17 -0.09 -0.20 -0.04 2.99 2.84 3hptB1 LYS 90 HE3 0.27 0.16 -0.11 -0.04 2.99 3.28 3hptB1 HIS 91 H 0.09 0.51 0.33 -0.55 8.41 8.79 3hptB1 HIS 91 HA 0.11 0.05 0.58 -0.75 4.63 4.62 3hptB1 HIS 91 HB2 -0.84 0.12 0.14 -0.04 3.26 2.64 3hptB1 HIS 91 HB3 -0.22 0.06 0.23 -0.04 3.20 3.24 3hptB1 HIS 91 HD2 -2.11 0.03 -0.05 -0.04 6.97 4.78 3hptB1 HIS 91 HE1 -0.14 0.05 -0.01 -0.04 7.75 7.60 3hptB1 ASN 92 H 0.06 0.16 0.21 -0.55 8.53 8.41 3hptB1 ASN 92 HA 0.13 0.00 0.30 -0.75 4.76 4.44 3hptB1 ASN 92 HB2 0.07 0.00 0.12 -0.04 2.88 3.03 3hptB1 ASN 92 HB3 0.09 0.00 0.15 -0.04 2.79 2.99 3hptB1 ASN 92 HD21 0.02 -0.02 -0.09 -0.04 7.03 6.89 3hptB1 ASN 92 HD22 0.02 0.03 -0.12 -0.04 7.74 7.63 3hptB1 ARG 93 H 0.40 -0.00 -0.42 -0.55 8.46 7.89 3hptB1 ARG 93 HA -0.15 0.23 0.70 -0.75 4.34 4.36 3hptB1 ARG 93 HB2 -1.20 -0.05 -0.01 -0.04 1.90 0.60 3hptB1 ARG 93 HB3 -1.19 -0.01 0.05 -0.04 1.80 0.62 3hptB1 ARG 93 HG2 -0.23 0.07 -0.06 -0.04 1.67 1.41 3hptB1 ARG 93 HG3 -0.10 -0.08 -0.11 -0.04 1.67 1.33 3hptB1 ARG 93 HD2 -0.10 0.02 -0.03 -0.04 3.22 3.07 3hptB1 ARG 93 HD3 -0.45 -0.02 -0.03 -0.04 3.22 2.68 3hptB1 PHE 94 H 0.20 0.50 -0.25 -0.55 8.34 8.23 3hptB1 PHE 94 HA 0.04 0.16 0.47 -0.75 4.62 4.54 3hptB1 PHE 94 HB2 0.01 0.08 0.22 -0.04 3.15 3.42 3hptB1 PHE 94 HB3 0.06 0.04 0.09 -0.04 3.06 3.21 3hptB1 PHE 94 HD2 0.01 0.06 -0.28 -0.04 7.28 7.04 3hptB1 PHE 94 HE2 -0.46 0.01 -0.16 -0.04 7.38 6.74 3hptB1 PHE 94 HZ -0.41 0.06 -0.14 -0.04 7.32 6.80 3hptB1 THR 95 H -0.36 0.52 0.18 -0.55 8.28 8.07 3hptB1 THR 95 HA -0.41 0.18 0.91 -0.75 4.39 4.31 3hptB1 THR 95 HB -0.11 -0.17 0.17 -0.04 4.32 4.17 3hptB1 THR 95 HG23 -0.13 -0.05 -0.03 -0.04 1.22 0.97 3hptB1 LYS 96 H -0.44 0.25 0.13 -0.55 8.42 7.81 3hptB1 LYS 96 HA -0.46 0.09 0.19 -0.75 4.32 3.38 3hptB1 LYS 96 HB2 -0.19 -0.01 0.10 -0.04 1.87 1.72 3hptB1 LYS 96 HB3 -0.14 0.07 0.02 -0.04 1.79 1.70 3hptB1 LYS 96 HG2 -0.23 0.04 -0.03 -0.04 1.46 1.19 3hptB1 LYS 96 HG3 -0.43 -0.01 -0.00 -0.04 1.46 0.97 3hptB1 LYS 96 HD2 -0.14 -0.01 0.03 -0.04 1.69 1.53 3hptB1 LYS 96 HD3 -0.16 0.02 0.00 -0.04 1.68 1.50 3hptB1 LYS 96 HE2 -0.58 0.02 -0.03 -0.04 2.99 2.36 3hptB1 LYS 96 HE3 -0.06 0.03 -0.03 -0.04 2.99 2.89 3hptB1 GLU 97 H -0.18 0.05 -0.10 -0.55 8.60 7.82 3hptB1 GLU 97 HA -0.17 0.20 0.50 -0.75 4.29 4.07 3hptB1 GLU 97 HB2 -0.12 0.05 0.04 -0.04 2.09 2.01 3hptB1 GLU 97 HB3 -0.11 0.04 0.06 -0.04 1.99 1.94 3hptB1 GLU 97 HG2 -0.11 -0.05 -0.00 -0.04 2.34 2.15 3hptB1 GLU 97 HG3 -0.08 0.05 0.00 -0.04 2.34 2.27 3hptB1 THR 98 H -0.14 0.05 -0.26 -0.55 8.28 7.38 3hptB1 THR 98 HA -0.28 0.31 0.99 -0.75 4.39 4.66 3hptB1 THR 98 HB -0.03 0.03 0.05 -0.04 4.32 4.33 3hptB1 THR 98 HG23 -0.06 -0.00 -0.12 -0.04 1.22 1.00 3hptB1 TYR 99 H 0.02 0.45 0.05 -0.55 8.29 8.26 3hptB1 TYR 99 HA 0.06 0.04 0.24 -0.75 4.56 4.14 3hptB1 TYR 99 HB2 -0.35 0.28 0.11 -0.04 3.06 3.06 3hptB1 TYR 99 HB3 0.19 -0.12 0.18 -0.04 2.98 3.20 3hptB1 TYR 99 HD2 -0.04 0.01 -0.10 -0.04 7.15 6.97 3hptB1 TYR 99 HE2 -0.46 0.09 0.01 -0.04 6.85 6.44 3hptB1 ASP 100 H 0.05 0.01 -0.20 -0.55 8.40 7.71 3hptB1 ASP 100 HA 0.14 0.07 0.54 -0.75 4.63 4.63 3hptB1 ASP 100 HB2 0.10 0.03 0.02 -0.04 2.71 2.83 3hptB1 ASP 100 HB3 0.18 0.04 0.02 -0.04 2.70 2.91 3hptB1 PHE 101 H -0.07 0.12 0.10 -0.55 8.34 7.93 3hptB1 PHE 101 HA -0.27 0.04 0.24 -0.75 4.62 3.88 3hptB1 PHE 101 HB2 -0.10 0.27 -0.44 -0.04 3.15 2.84 3hptB1 PHE 101 HB3 -0.55 -0.09 0.01 -0.04 3.06 2.39 3hptB1 PHE 101 HD2 -0.72 -0.02 -0.20 -0.04 7.28 6.31 3hptB1 PHE 101 HE2 0.05 0.02 -0.04 -0.04 7.38 7.36 3hptB1 PHE 101 HZ 0.03 0.02 -0.03 -0.04 7.32 7.30 3hptB1 ASP 102 H 0.08 0.21 -0.16 -0.55 8.40 7.98 3hptB1 ASP 102 HA 0.09 0.05 0.59 -0.75 4.63 4.60 3hptB1 ASP 102 HB2 0.27 0.35 0.07 -0.04 2.71 3.37 3hptB1 ASP 102 HB3 0.17 -0.00 0.23 -0.04 2.70 3.05 3hptB1 ILE 103 H -0.17 0.58 0.26 -0.55 8.25 8.37 3hptB1 ILE 103 HA -0.09 0.33 0.89 -0.75 4.18 4.56 3hptB1 ILE 103 HB -0.37 0.05 -0.28 -0.04 1.89 1.26 3hptB1 ILE 103 HG12 0.03 -0.01 -0.20 -0.04 1.49 1.27 3hptB1 ILE 103 HG13 0.04 0.14 0.10 -0.04 1.21 1.45 3hptB1 ILE 103 HG23 -1.08 -0.04 -0.21 -0.04 0.93 -0.44 3hptB1 ILE 103 HD13 0.06 -0.02 -0.12 -0.04 0.88 0.76 3hptB1 ALA 104 H 0.06 0.71 0.30 -0.55 8.40 8.92 3hptB1 ALA 104 HA 0.33 0.18 0.66 -0.75 4.34 4.75 3hptB1 ALA 104 HB3 0.06 -0.00 -0.24 -0.04 1.41 1.19 3hptB1 VAL 105 H 0.32 0.66 0.30 -0.55 8.24 8.98 3hptB1 VAL 105 HA 0.19 0.35 0.97 -0.75 4.13 4.89 3hptB1 VAL 105 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 3hptB1 VAL 105 HG13 0.16 -0.00 -0.21 -0.04 0.97 0.88 3hptB1 VAL 105 HG23 0.17 -0.02 -0.12 -0.04 0.95 0.95 3hptB1 LEU 106 H 0.18 0.61 0.30 -0.55 8.37 8.92 3hptB1 LEU 106 HA 0.13 0.26 1.05 -0.75 4.35 5.03 3hptB1 LEU 106 HB2 0.13 -0.07 0.03 -0.04 1.64 1.69 3hptB1 LEU 106 HB3 0.13 0.04 -0.05 -0.04 1.64 1.73 3hptB1 LEU 106 HG 0.14 -0.01 -0.29 -0.04 1.64 1.45 3hptB1 LEU 106 HD13 0.21 0.00 -0.22 -0.04 0.93 0.88 3hptB1 LEU 106 HD23 0.22 0.02 -0.21 -0.04 0.89 0.88 3hptB1 ARG 107 H 0.07 0.50 0.24 -0.55 8.46 8.73 3hptB1 ARG 107 HA -0.30 0.39 1.06 -0.75 4.34 4.73 3hptB1 ARG 107 HB2 -0.03 0.02 0.03 -0.04 1.90 1.88 3hptB1 ARG 107 HB3 -0.04 -0.12 0.12 -0.04 1.80 1.71 3hptB1 ARG 107 HG2 -0.15 0.12 -0.22 -0.04 1.67 1.37 3hptB1 ARG 107 HG3 -0.66 -0.01 -0.00 -0.04 1.67 0.96 3hptB1 ARG 107 HD2 -0.12 0.07 -0.21 -0.04 3.22 2.93 3hptB1 ARG 107 HD3 -0.11 -0.04 -0.15 -0.04 3.22 2.88 3hptB1 LEU 108 H -0.04 0.64 0.26 -0.55 8.37 8.68 3hptB1 LEU 108 HA 0.04 0.04 0.73 -0.75 4.35 4.40 3hptB1 LEU 108 HB2 -0.04 0.05 0.02 -0.04 1.64 1.63 3hptB1 LEU 108 HB3 0.05 -0.00 0.04 -0.04 1.64 1.68 3hptB1 LEU 108 HG -0.02 0.08 -0.19 -0.04 1.64 1.47 3hptB1 LEU 108 HD13 -0.20 0.01 -0.15 -0.04 0.93 0.55 3hptB1 LEU 108 HD23 0.07 -0.03 -0.32 -0.04 0.89 0.57 3hptB1 LYS 109 H 0.06 0.57 0.20 -0.55 8.42 8.70 3hptB1 LYS 109 HA 0.07 0.04 0.44 -0.75 4.32 4.11 3hptB1 LYS 109 HB2 0.04 -0.06 0.09 -0.04 1.87 1.90 3hptB1 LYS 109 HB3 0.04 0.00 -0.02 -0.04 1.79 1.77 3hptB1 LYS 109 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.34 3hptB1 LYS 109 HG3 0.01 0.01 -0.39 -0.04 1.46 1.05 3hptB1 LYS 109 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 3hptB1 LYS 109 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 3hptB1 LYS 109 HE2 -0.01 -0.07 -0.07 -0.04 2.99 2.80 3hptB1 LYS 109 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3hptB1 THR 110 H 0.12 0.09 -0.03 -0.55 8.28 7.91 3hptB1 THR 110 HA 0.11 0.24 0.94 -0.75 4.39 4.92 3hptB1 THR 110 HB 0.02 0.09 0.02 -0.04 4.32 4.41 3hptB1 THR 110 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 3hptB1 PRO 111 HA -0.99 0.21 0.28 -0.51 4.44 3.44 3hptB1 PRO 111 HB2 -0.50 0.09 -0.09 -0.04 2.28 1.73 3hptB1 PRO 111 HB3 -1.32 -0.04 -0.00 -0.04 2.02 0.61 3hptB1 PRO 111 HG2 -0.17 0.02 0.01 -0.04 2.03 1.84 3hptB1 PRO 111 HG3 -0.12 0.02 0.04 -0.04 2.03 1.92 3hptB1 PRO 111 HD2 -0.04 0.06 0.18 -0.04 3.68 3.84 3hptB1 PRO 111 HD3 0.02 0.17 0.16 -0.04 3.65 3.96 3hptB1 ILE 112 H -0.50 0.62 0.35 -0.55 8.25 8.16 3hptB1 ILE 112 HA -0.26 0.06 0.57 -0.75 4.18 3.80 3hptB1 ILE 112 HB -0.19 -0.10 0.07 -0.04 1.89 1.63 3hptB1 ILE 112 HG12 -0.78 -0.02 -0.06 -0.04 1.49 0.59 3hptB1 ILE 112 HG13 -0.47 0.19 0.08 -0.04 1.21 0.97 3hptB1 ILE 112 HG23 0.08 -0.01 -0.32 -0.04 0.93 0.65 3hptB1 ILE 112 HD13 -0.04 0.00 -0.12 -0.04 0.88 0.68 3hptB1 THR 113 H -0.01 0.17 0.08 -0.55 8.28 7.97 3hptB1 THR 113 HA -0.19 0.07 0.74 -0.75 4.39 4.26 3hptB1 THR 113 HB 0.01 -0.01 0.11 -0.04 4.32 4.38 3hptB1 THR 113 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.07 3hptB1 PHE 114 H -0.26 0.11 0.05 -0.55 8.34 7.68 3hptB1 PHE 114 HA -0.01 0.16 0.47 -0.75 4.62 4.49 3hptB1 PHE 114 HB2 0.00 -0.09 0.11 -0.04 3.15 3.13 3hptB1 PHE 114 HB3 0.01 0.10 0.11 -0.04 3.06 3.24 3hptB1 PHE 114 HD2 0.00 0.03 -0.18 -0.04 7.28 7.10 3hptB1 PHE 114 HE2 0.01 0.00 -0.17 -0.04 7.38 7.18 3hptB1 PHE 114 HZ 0.02 -0.24 -0.30 -0.04 7.32 6.77 3hptB1 ARG 115 H 0.13 0.60 0.35 -0.55 8.46 8.98 3hptB1 ARG 115 HA 0.05 0.03 0.58 -0.75 4.34 4.25 3hptB1 ARG 115 HB2 0.03 -0.14 0.14 -0.04 1.90 1.88 3hptB1 ARG 115 HB3 0.05 0.07 -0.27 -0.04 1.80 1.61 3hptB1 ARG 115 HG2 0.06 -0.02 -0.07 -0.04 1.67 1.60 3hptB1 ARG 115 HG3 0.02 0.21 -0.11 -0.04 1.67 1.75 3hptB1 ARG 115 HD2 0.02 -0.12 -0.03 -0.04 3.22 3.06 3hptB1 ARG 115 HD3 0.04 0.02 -0.11 -0.04 3.22 3.13 3hptB1 MET 116 H 0.01 0.10 0.12 -0.55 8.47 8.16 3hptB1 MET 116 HA -0.03 -0.00 0.52 -0.75 4.52 4.26 3hptB1 MET 116 HB2 -0.01 0.01 0.14 -0.04 2.15 2.24 3hptB1 MET 116 HB3 -0.01 0.04 0.11 -0.04 2.03 2.13 3hptB1 MET 116 HG2 -0.02 0.01 -0.03 -0.04 2.63 2.55 3hptB1 MET 116 HG3 -0.04 -0.00 -0.19 -0.04 2.56 2.29 3hptB1 MET 116 HE3 -0.04 -0.01 -0.21 -0.04 2.10 1.80 3hptB1 ASN 117 H -0.09 0.09 0.20 -0.55 8.53 8.18 3hptB1 ASN 117 HA -0.16 -0.11 0.32 -0.75 4.76 4.05 3hptB1 ASN 117 HB2 -0.04 0.35 -0.08 -0.04 2.88 3.07 3hptB1 ASN 117 HB3 -0.06 0.04 0.16 -0.04 2.79 2.88 3hptB1 ASN 117 HD21 -0.05 -0.10 -0.02 -0.04 7.03 6.83 3hptB1 ASN 117 HD22 -0.03 0.18 -0.15 -0.04 7.74 7.69 3hptB1 VAL 118 H -0.06 0.45 -0.26 -0.55 8.24 7.82 3hptB1 VAL 118 HA -0.03 0.37 0.88 -0.75 4.13 4.60 3hptB1 VAL 118 HB 0.09 -0.15 0.10 -0.04 2.12 2.12 3hptB1 VAL 118 HG13 0.17 -0.02 -0.16 -0.04 0.97 0.92 3hptB1 VAL 118 HG23 0.03 0.03 -0.27 -0.04 0.95 0.70 3hptB1 ALA 119 H -0.09 0.60 -0.08 -0.55 8.40 8.28 3hptB1 ALA 119 HA -0.71 0.08 0.57 -0.75 4.34 3.53 3hptB1 ALA 119 HB3 -0.13 0.01 -0.15 -0.04 1.41 1.11 3hptB1 PRO 120 HA 0.06 0.15 0.40 -0.51 4.44 4.54 3hptB1 PRO 120 HB2 -0.01 0.25 -0.19 -0.04 2.28 2.29 3hptB1 PRO 120 HB3 0.00 -0.13 -0.42 -0.04 2.02 1.44 3hptB1 PRO 120 HG2 -0.15 0.03 -0.02 -0.04 2.03 1.85 3hptB1 PRO 120 HG3 -0.20 -0.03 -0.03 -0.04 2.03 1.73 3hptB1 PRO 120 HD2 -0.57 0.08 0.14 -0.04 3.68 3.29 3hptB1 PRO 120 HD3 -2.22 0.09 0.05 -0.04 3.65 1.53 3hptB1 ALA 121 H 0.05 0.48 0.30 -0.55 8.40 8.68 3hptB1 ALA 121 HA -0.59 0.11 0.74 -0.75 4.34 3.85 3hptB1 ALA 121 HB3 -0.66 -0.03 0.03 -0.04 1.41 0.71 3hptB1 CYS 122 H -0.43 0.50 0.31 -0.55 8.50 8.34 3hptB1 CYS 122 HA -0.09 0.13 0.60 -0.75 4.58 4.47 3hptB1 CYS 122 HB2 -0.83 -0.01 0.05 -0.04 2.97 2.13 3hptB1 CYS 122 HB3 -0.10 0.02 -0.08 -0.04 2.97 2.77 3hptB1 LEU 123 H 0.05 0.19 0.19 -0.55 8.37 8.26 3hptB1 LEU 123 HA 0.13 0.14 0.88 -0.75 4.35 4.75 3hptB1 LEU 123 HB2 0.07 -0.02 0.17 -0.04 1.64 1.82 3hptB1 LEU 123 HB3 0.10 0.03 0.03 -0.04 1.64 1.76 3hptB1 LEU 123 HG 0.06 0.06 -0.01 -0.04 1.64 1.72 3hptB1 LEU 123 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 3hptB1 LEU 123 HD23 0.11 -0.00 -0.01 -0.04 0.89 0.95 3hptB1 PRO 124 HA 0.23 0.09 0.52 -0.51 4.44 4.77 3hptB1 PRO 124 HB2 0.25 0.02 -0.04 -0.04 2.28 2.47 3hptB1 PRO 124 HB3 0.22 0.04 0.01 -0.04 2.02 2.25 3hptB1 PRO 124 HG2 0.13 -0.07 -0.04 -0.04 2.03 2.00 3hptB1 PRO 124 HG3 0.16 0.11 -0.00 -0.04 2.03 2.25 3hptB1 PRO 124 HD2 0.16 0.04 0.22 -0.04 3.68 4.07 3hptB1 PRO 124 HD3 0.26 0.22 0.26 -0.04 3.65 4.35 3hptB1 GLU 124 H 0.05 0.12 0.12 -0.55 8.60 8.34 3hptB1 GLU 124 HA 0.05 0.14 0.65 -0.75 4.29 4.38 3hptB1 GLU 124 HB2 -0.05 0.03 0.15 -0.04 2.09 2.19 3hptB1 GLU 124 HB3 0.06 -0.16 -0.02 -0.04 1.99 1.83 3hptB1 GLU 124 HG2 -0.00 -0.00 0.07 -0.04 2.34 2.37 3hptB1 GLU 124 HG3 -0.04 0.09 0.04 -0.04 2.34 2.39 3hptB1 ARG 125 H 0.05 0.18 0.14 -0.55 8.46 8.28 3hptB1 ARG 125 HA 0.04 0.12 0.24 -0.75 4.34 3.98 3hptB1 ARG 125 HB2 0.04 0.03 0.17 -0.04 1.90 2.10 3hptB1 ARG 125 HB3 0.02 -0.06 0.17 -0.04 1.80 1.89 3hptB1 ARG 125 HG2 -0.02 -0.04 -0.25 -0.04 1.67 1.32 3hptB1 ARG 125 HG3 -0.01 0.17 0.08 -0.04 1.67 1.87 3hptB1 ARG 125 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.16 3hptB1 ARG 125 HD3 0.01 -0.01 0.04 -0.04 3.22 3.21 3hptB1 ASP 126 H 0.03 0.12 -0.00 -0.55 8.40 8.00 3hptB1 ASP 126 HA -0.03 0.10 0.37 -0.75 4.63 4.32 3hptB1 ASP 126 HB2 0.03 -0.03 0.08 -0.04 2.71 2.75 3hptB1 ASP 126 HB3 0.00 0.07 -0.00 -0.04 2.70 2.73 3hptB1 TRP 127 H 0.18 0.06 -0.26 -0.55 7.97 7.40 3hptB1 TRP 127 HA -0.16 0.09 0.41 -0.75 4.62 4.21 3hptB1 TRP 127 HB2 -0.14 0.00 0.05 -0.04 3.23 3.11 3hptB1 TRP 127 HB3 -0.16 0.01 0.05 -0.04 3.23 3.09 3hptB1 TRP 127 HD1 -0.19 0.01 -0.01 -0.04 7.22 6.99 3hptB1 TRP 127 HE1 -0.43 0.04 -0.04 -0.04 10.20 9.73 3hptB1 TRP 127 HE3 -0.33 -0.00 -0.10 -0.04 7.59 7.12 3hptB1 TRP 127 HZ2 -1.04 0.03 -0.07 -0.04 7.44 6.32 3hptB1 TRP 127 HZ3 -1.19 0.01 -0.07 -0.04 7.13 5.84 3hptB1 TRP 127 HH2 -1.11 0.08 -0.08 -0.04 7.19 6.04 3hptB1 ALA 128 H 0.10 0.61 -0.17 -0.55 8.40 8.38 3hptB1 ALA 128 HA -0.59 0.01 0.47 -0.75 4.34 3.47 3hptB1 ALA 128 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 3hptB1 GLU 129 H -0.15 0.53 -0.08 -0.55 8.60 8.36 3hptB1 GLU 129 HA -0.23 -0.01 0.42 -0.75 4.29 3.72 3hptB1 GLU 129 HB2 -0.13 0.12 0.18 -0.04 2.09 2.22 3hptB1 GLU 129 HB3 -0.14 -0.01 0.03 -0.04 1.99 1.83 3hptB1 GLU 129 HG2 -0.12 -0.05 0.02 -0.04 2.34 2.15 3hptB1 GLU 129 HG3 -0.09 0.27 0.08 -0.04 2.34 2.56 3hptB1 SER 130 H -0.25 0.42 -0.13 -0.55 8.46 7.95 3hptB1 SER 130 HA -0.22 0.10 0.41 -0.75 4.49 4.02 3hptB1 SER 130 HB2 -0.17 -0.01 0.07 -0.04 3.95 3.80 3hptB1 SER 130 HB3 -0.15 -0.03 0.07 -0.04 3.93 3.78 3hptB1 THR 131 H -0.65 0.36 -0.15 -0.55 8.28 7.29 3hptB1 THR 131 HA -0.48 0.21 0.89 -0.75 4.39 4.26 3hptB1 THR 131 HB -2.13 0.01 -0.02 -0.04 4.32 2.14 3hptB1 THR 131 HG23 -0.97 -0.01 0.00 -0.04 1.22 0.20 3hptB1 LEU 131 H -0.64 0.43 0.17 -0.55 8.37 7.78 3hptB1 LEU 131 HA -0.34 0.22 0.92 -0.75 4.35 4.39 3hptB1 LEU 131 HB2 -0.35 0.05 0.18 -0.04 1.64 1.48 3hptB1 LEU 131 HB3 -0.17 -0.02 0.00 -0.04 1.64 1.41 3hptB1 LEU 131 HG -1.15 -0.06 -0.08 -0.04 1.64 0.30 3hptB1 LEU 131 HD13 -0.14 -0.02 -0.05 -0.04 0.93 0.68 3hptB1 LEU 131 HD23 -0.33 0.03 -0.18 -0.04 0.89 0.37 3hptB1 MET 131 H -0.41 0.52 0.18 -0.55 8.47 8.22 3hptB1 MET 131 HA -0.96 0.05 0.36 -0.75 4.52 3.22 3hptB1 MET 131 HB2 -0.38 0.24 0.13 -0.04 2.15 2.10 3hptB1 MET 131 HB3 -0.53 -0.04 0.12 -0.04 2.03 1.55 3hptB1 MET 131 HG2 -0.31 0.10 -0.05 -0.04 2.63 2.33 3hptB1 MET 131 HG3 -0.28 -0.07 0.02 -0.04 2.56 2.18 3hptB1 MET 131 HE3 -0.69 0.00 -0.01 -0.04 2.10 1.37 3hptB1 THR 132 H -0.38 0.03 -0.78 -0.55 8.28 6.60 3hptB1 THR 132 HA -0.29 0.13 0.68 -0.75 4.39 4.16 3hptB1 THR 132 HB -0.17 -0.07 0.12 -0.04 4.32 4.16 3hptB1 THR 132 HG23 -0.22 0.02 -0.03 -0.04 1.22 0.95 3hptB1 GLN 133 H -0.32 0.37 -0.41 -0.55 8.47 7.56 3hptB1 GLN 133 HA -0.06 0.07 0.69 -0.75 4.36 4.31 3hptB1 GLN 133 HB2 0.07 0.14 0.08 -0.04 2.15 2.39 3hptB1 GLN 133 HB3 0.04 -0.18 0.19 -0.04 2.02 2.03 3hptB1 GLN 133 HG2 -0.11 0.01 -0.01 -0.04 2.40 2.24 3hptB1 GLN 133 HG3 -0.07 0.03 0.21 -0.04 2.39 2.52 3hptB1 GLN 133 HE21 0.05 -0.07 0.16 -0.04 6.97 7.07 3hptB1 GLN 133 HE22 0.06 -0.02 0.17 -0.04 7.69 7.86 3hptB1 LYS 134 H 0.02 0.09 0.18 -0.55 8.42 8.15 3hptB1 LYS 134 HA 0.04 0.13 0.51 -0.75 4.32 4.24 3hptB1 LYS 134 HB2 0.03 -0.04 0.17 -0.04 1.87 1.99 3hptB1 LYS 134 HB3 0.03 -0.00 0.06 -0.04 1.79 1.84 3hptB1 LYS 134 HG2 0.01 0.02 0.07 -0.04 1.46 1.51 3hptB1 LYS 134 HG3 0.00 0.02 0.07 -0.04 1.46 1.51 3hptB1 THR 135 H 0.10 0.12 0.00 -0.55 8.28 7.94 3hptB1 THR 135 HA -0.04 0.17 1.05 -0.75 4.39 4.81 3hptB1 THR 135 HB -0.04 0.09 -0.15 -0.04 4.32 4.18 3hptB1 THR 135 HG23 0.01 -0.02 -0.31 -0.04 1.22 0.86 3hptB1 GLY 136 H -0.25 0.70 0.31 -0.55 8.43 8.64 3hptB1 GLY 136 HA2 -0.10 0.08 0.66 -0.51 4.01 4.15 3hptB1 GLY 136 HA3 -0.46 0.01 0.34 -0.51 4.01 3.40 3hptB1 ILE 137 H -0.24 0.79 0.35 -0.55 8.25 8.60 3hptB1 ILE 137 HA -0.09 0.27 1.19 -0.75 4.18 4.79 3hptB1 ILE 137 HB 0.06 -0.05 0.06 -0.04 1.89 1.92 3hptB1 ILE 137 HG12 0.09 0.00 -0.13 -0.04 1.49 1.41 3hptB1 ILE 137 HG13 0.03 0.03 -0.27 -0.04 1.21 0.96 3hptB1 ILE 137 HG23 0.02 0.00 -0.24 -0.04 0.93 0.67 3hptB1 ILE 137 HD13 0.26 -0.00 -0.11 -0.04 0.88 0.98 3hptB1 VAL 138 H -0.04 0.60 0.29 -0.55 8.24 8.55 3hptB1 VAL 138 HA 0.06 0.31 0.98 -0.75 4.13 4.72 3hptB1 VAL 138 HB 0.20 -0.08 -0.03 -0.04 2.12 2.18 3hptB1 VAL 138 HG13 0.11 0.01 -0.11 -0.04 0.97 0.94 3hptB1 VAL 138 HG23 0.24 0.03 -0.06 -0.04 0.95 1.12 3hptB1 SER 139 H 0.09 0.44 0.27 -0.55 8.46 8.72 3hptB1 SER 139 HA -0.00 0.22 0.82 -0.75 4.49 4.78 3hptB1 SER 139 HB2 -0.08 0.11 0.21 -0.04 3.95 4.15 3hptB1 SER 139 HB3 -0.01 -0.09 -0.03 -0.04 3.93 3.76 3hptB1 GLY 140 H -0.12 0.62 0.38 -0.55 8.43 8.76 3hptB1 GLY 140 HA2 -0.09 0.03 0.37 -0.51 4.01 3.81 3hptB1 GLY 140 HA3 0.01 0.06 0.71 -0.51 4.01 4.28 3hptB1 PHE 141 H 0.21 0.18 0.07 -0.55 8.34 8.25 3hptB1 PHE 141 HA 0.01 0.22 0.63 -0.75 4.62 4.72 3hptB1 PHE 141 HB2 -0.01 -0.02 -0.04 -0.04 3.15 3.05 3hptB1 PHE 141 HB3 0.00 0.17 0.06 -0.04 3.06 3.25 3hptB1 PHE 141 HD2 -0.01 0.04 -0.28 -0.04 7.28 6.99 3hptB1 PHE 141 HE2 -0.02 0.02 -0.35 -0.04 7.38 6.99 3hptB1 PHE 141 HZ -0.02 0.37 -0.29 -0.04 7.32 7.34 3hptB1 GLY 142 H 0.07 -0.03 -0.52 -0.55 8.43 7.41 3hptB1 GLY 142 HA2 0.09 0.01 0.16 -0.51 4.01 3.77 3hptB1 GLY 142 HA3 0.07 -0.09 -0.10 -0.51 4.01 3.39 3hptB1 ARG 143 H 0.07 0.50 0.07 -0.55 8.46 8.54 3hptB1 ARG 143 HA 0.07 0.03 -0.09 -0.75 4.34 3.59 3hptB1 ARG 143 HB2 0.06 -0.09 -0.13 -0.04 1.90 1.70 3hptB1 ARG 143 HB3 0.07 0.06 -0.28 -0.04 1.80 1.62 3hptB1 ARG 143 HG2 0.06 -0.14 -0.16 -0.04 1.67 1.39 3hptB1 ARG 143 HG3 0.06 0.12 0.03 -0.04 1.67 1.85 3hptB1 ARG 143 HD2 0.06 -0.01 -0.05 -0.04 3.22 3.19 3hptB1 ARG 143 HD3 0.07 0.24 -0.21 -0.04 3.22 3.28 3hptB1 THR 144 H 0.07 0.36 0.12 -0.55 8.28 8.29 3hptB1 THR 144 HA 0.04 0.66 0.45 -0.75 4.39 4.79 3hptB1 THR 144 HB 0.05 -0.06 0.18 -0.04 4.32 4.45 3hptB1 THR 144 HG23 0.04 0.02 0.05 -0.04 1.22 1.29 3hptB1 HIS 145 H 0.12 0.15 -0.38 -0.55 8.41 7.75 3hptB1 HIS 145 HA 0.02 0.22 0.40 -0.75 4.63 4.52 3hptB1 HIS 145 HB2 0.01 0.08 -0.17 -0.04 3.26 3.15 3hptB1 HIS 145 HB3 0.02 -0.18 -0.02 -0.04 3.20 2.98 3hptB1 HIS 145 HD2 0.01 0.03 0.03 -0.04 6.97 6.99 3hptB1 HIS 145 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 3hptB1 GLU 147 HA 0.02 -0.01 0.34 -0.75 4.29 3.88 3hptB1 GLU 147 HB2 -0.05 0.28 0.21 -0.04 2.09 2.49 3hptB1 GLU 147 HB3 -0.01 -0.07 0.10 -0.04 1.99 1.98 3hptB1 GLU 147 HG2 0.04 -0.01 -0.07 -0.04 2.34 2.26 3hptB1 GLU 147 HG3 0.02 -0.08 0.11 -0.04 2.34 2.35 3hptB1 LYS 148 H 0.56 0.09 -0.32 -0.55 8.42 8.20 3hptB1 LYS 148 HA 0.10 0.17 0.60 -0.75 4.32 4.44 3hptB1 GLY 149 H 0.22 0.38 -0.50 -0.55 8.43 7.99 3hptB1 GLY 149 HA2 0.00 0.11 0.50 -0.51 4.01 4.12 3hptB1 GLY 149 HA3 0.09 -0.09 0.28 -0.51 4.01 3.78 3hptB1 ARG 150 H 0.05 0.13 0.13 -0.55 8.46 8.22 3hptB1 ARG 150 HA 0.05 0.21 0.90 -0.75 4.34 4.75 3hptB1 GLN 151 H 0.05 0.11 0.10 -0.55 8.47 8.18 3hptB1 GLN 151 HA 0.07 0.03 0.07 -0.75 4.36 3.78 3hptB1 GLN 151 HB2 0.06 -0.10 0.08 -0.04 2.15 2.15 3hptB1 GLN 151 HB3 0.08 0.23 -0.07 -0.04 2.02 2.22 3hptB1 GLN 151 HG2 0.08 -0.07 -0.00 -0.04 2.40 2.37 3hptB1 GLN 151 HG3 0.07 -0.06 0.02 -0.04 2.39 2.38 3hptB1 GLN 151 HE21 0.08 0.10 -0.06 -0.04 6.97 7.05 3hptB1 GLN 151 HE22 0.08 -0.07 -0.03 -0.04 7.69 7.63 3hptB1 SER 152 H 0.09 0.57 -0.06 -0.55 8.46 8.51 3hptB1 SER 152 HA 0.07 -0.07 0.55 -0.75 4.49 4.28 3hptB1 SER 152 HB2 0.05 0.13 0.09 -0.04 3.95 4.17 3hptB1 SER 152 HB3 0.08 0.04 0.05 -0.04 3.93 4.06 3hptB1 THR 153 H 0.07 0.12 0.21 -0.55 8.28 8.13 3hptB1 THR 153 HA 0.11 0.19 0.81 -0.75 4.39 4.74 3hptB1 THR 153 HB 0.05 -0.30 0.20 -0.04 4.32 4.23 3hptB1 THR 153 HG23 0.04 0.05 0.01 -0.04 1.22 1.27 3hptB1 ARG 154 H 0.09 0.09 -0.05 -0.55 8.46 8.04 3hptB1 ARG 154 HA 0.12 0.51 1.14 -0.75 4.34 5.36 3hptB1 LEU 155 H -0.10 0.44 0.26 -0.55 8.37 8.42 3hptB1 LEU 155 HA -0.84 0.10 0.37 -0.75 4.35 3.22 3hptB1 LEU 155 HB2 -0.79 0.08 0.10 -0.04 1.64 0.99 3hptB1 LEU 155 HB3 -0.26 -0.06 0.23 -0.04 1.64 1.51 3hptB1 LEU 155 HG -0.28 -0.06 -0.17 -0.04 1.64 1.08 3hptB1 LEU 155 HD13 -0.60 0.01 -0.02 -0.04 0.93 0.28 3hptB1 LEU 155 HD23 -0.19 0.02 0.03 -0.04 0.89 0.71 3hptB1 LYS 156 H -0.25 0.56 0.39 -0.55 8.42 8.57 3hptB1 LYS 156 HA -0.09 0.04 1.08 -0.75 4.32 4.59 3hptB1 LYS 156 HB2 -0.06 0.11 0.07 -0.04 1.87 1.95 3hptB1 LYS 156 HB3 -0.04 0.08 -0.02 -0.04 1.79 1.78 3hptB1 LYS 156 HG2 -0.04 -0.16 -0.33 -0.04 1.46 0.89 3hptB1 LYS 156 HG3 -0.06 0.09 -0.28 -0.04 1.46 1.17 3hptB1 LYS 156 HD2 0.00 -0.16 -0.06 -0.04 1.69 1.43 3hptB1 LYS 156 HD3 -0.00 0.17 -0.03 -0.04 1.68 1.78 3hptB1 LYS 156 HE2 -0.00 0.04 -0.16 -0.04 2.99 2.83 3hptB1 LYS 156 HE3 -0.00 -0.22 -0.22 -0.04 2.99 2.50 3hptB1 MET 157 H -0.04 0.76 0.36 -0.55 8.47 8.99 3hptB1 MET 157 HA -0.02 0.28 0.91 -0.75 4.52 4.94 3hptB1 MET 157 HB2 -0.01 -0.06 -0.02 -0.04 2.15 2.01 3hptB1 MET 157 HB3 -0.05 -0.02 -0.08 -0.04 2.03 1.84 3hptB1 MET 157 HG2 -0.06 -0.02 -0.19 -0.04 2.63 2.31 3hptB1 MET 157 HG3 -0.02 0.01 -0.11 -0.04 2.56 2.40 3hptB1 MET 157 HE3 0.02 -0.01 -0.20 -0.04 2.10 1.86 3hptB1 LEU 158 H 0.01 0.45 0.20 -0.55 8.37 8.49 3hptB1 LEU 158 HA 0.04 0.01 0.77 -0.75 4.35 4.41 3hptB1 LEU 158 HB2 0.04 0.08 -0.49 -0.04 1.64 1.23 3hptB1 LEU 158 HB3 0.06 -0.09 -0.13 -0.04 1.64 1.44 3hptB1 LEU 158 HG 0.06 0.14 -0.29 -0.04 1.64 1.51 3hptB1 LEU 158 HD13 0.12 -0.03 -0.43 -0.04 0.93 0.55 3hptB1 LEU 158 HD23 0.13 0.03 -0.02 -0.04 0.89 1.00 3hptB1 GLU 159 H 0.06 0.12 0.13 -0.55 8.60 8.36 3hptB1 GLU 159 HA -0.01 0.19 0.87 -0.75 4.29 4.59 3hptB1 GLU 159 HB2 0.04 -0.03 0.06 -0.04 2.09 2.12 3hptB1 GLU 159 HB3 0.07 -0.02 0.13 -0.04 1.99 2.13 3hptB1 GLU 159 HG2 0.02 0.02 -0.34 -0.04 2.34 2.01 3hptB1 GLU 159 HG3 0.01 0.02 -0.09 -0.04 2.34 2.25 3hptB1 VAL 160 H -0.09 0.80 0.34 -0.55 8.24 8.74 3hptB1 VAL 160 HA -0.19 0.25 0.99 -0.75 4.13 4.43 3hptB1 VAL 160 HB -0.10 0.01 -0.17 -0.04 2.12 1.83 3hptB1 VAL 160 HG13 0.06 0.00 -0.32 -0.04 0.97 0.67 3hptB1 VAL 160 HG23 -0.09 -0.02 -0.14 -0.04 0.95 0.66 3hptB1 PRO 161 HA -0.08 0.23 0.78 -0.51 4.44 4.86 3hptB1 PRO 161 HB2 -0.18 0.09 0.09 -0.04 2.28 2.24 3hptB1 PRO 161 HB3 -0.07 0.06 0.16 -0.04 2.02 2.12 3hptB1 PRO 161 HG2 -0.46 0.01 0.08 -0.04 2.03 1.62 3hptB1 PRO 161 HG3 -0.12 -0.01 0.05 -0.04 2.03 1.91 3hptB1 PRO 161 HD2 -0.91 0.06 0.18 -0.04 3.68 2.96 3hptB1 PRO 161 HD3 -0.44 0.19 0.08 -0.04 3.65 3.43 3hptB1 TYR 162 H 0.07 0.48 0.32 -0.55 8.29 8.61 3hptB1 TYR 162 HA -0.02 0.05 0.69 -0.75 4.56 4.53 3hptB1 TYR 162 HB2 -0.09 0.15 0.10 -0.04 3.06 3.17 3hptB1 TYR 162 HB3 -0.12 -0.03 -0.06 -0.04 2.98 2.73 3hptB1 TYR 162 HD2 -0.19 0.05 -0.24 -0.04 7.15 6.72 3hptB1 TYR 162 HE2 -0.60 0.00 -0.19 -0.04 6.85 6.03 3hptB1 VAL 163 H 0.04 0.60 0.26 -0.55 8.24 8.59 3hptB1 VAL 163 HA -0.13 0.11 0.82 -0.75 4.13 4.17 3hptB1 VAL 163 HB -0.32 -0.04 -0.14 -0.04 2.12 1.58 3hptB1 VAL 163 HG13 -0.56 0.03 -0.22 -0.04 0.97 0.18 3hptB1 VAL 163 HG23 -0.64 0.02 -0.32 -0.04 0.95 -0.03 3hptB1 ASP 164 H -0.08 0.12 0.11 -0.55 8.40 8.00 3hptB1 ASP 164 HA -0.05 0.15 0.43 -0.75 4.63 4.40 3hptB1 ASP 164 HB2 -0.04 -0.04 0.14 -0.04 2.71 2.73 3hptB1 ASP 164 HB3 -0.05 0.13 0.13 -0.04 2.70 2.88 3hptB1 ARG 165 H -0.04 0.18 0.22 -0.55 8.46 8.27 3hptB1 ARG 165 HA -0.00 0.12 0.34 -0.75 4.34 4.04 3hptB1 ARG 165 HB2 -0.01 0.08 0.19 -0.04 1.90 2.11 3hptB1 ARG 165 HB3 -0.02 -0.04 0.16 -0.04 1.80 1.86 3hptB1 ARG 165 HG2 0.01 -0.02 -0.15 -0.04 1.67 1.47 3hptB1 ARG 165 HG3 0.02 0.05 0.09 -0.04 1.67 1.79 3hptB1 ARG 165 HD2 -0.00 0.05 0.06 -0.04 3.22 3.28 3hptB1 ARG 165 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 3hptB1 ASN 166 H -0.02 0.06 -0.14 -0.55 8.53 7.89 3hptB1 ASN 166 HA 0.01 0.12 0.44 -0.75 4.76 4.57 3hptB1 ASN 166 HB2 -0.01 -0.05 0.07 -0.04 2.88 2.85 3hptB1 ASN 166 HB3 0.00 0.07 -0.03 -0.04 2.79 2.79 3hptB1 ASN 166 HD21 -0.01 0.03 0.02 -0.04 7.03 7.03 3hptB1 ASN 166 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 3hptB1 SER 167 H -0.01 0.05 -0.17 -0.55 8.46 7.79 3hptB1 SER 167 HA 0.04 0.07 0.41 -0.75 4.49 4.26 3hptB1 SER 167 HB2 -0.07 0.07 0.01 -0.04 3.95 3.92 3hptB1 SER 167 HB3 0.03 0.06 -0.03 -0.04 3.93 3.94 3hptB1 CYS 168 H -0.04 0.45 -0.32 -0.55 8.50 8.04 3hptB1 CYS 168 HA 0.01 0.02 0.34 -0.75 4.58 4.20 3hptB1 CYS 168 HB2 -0.06 0.05 -0.03 -0.04 2.97 2.89 3hptB1 CYS 168 HB3 0.00 0.15 0.16 -0.04 2.97 3.25 3hptB1 LYS 169 H 0.03 0.56 -0.03 -0.55 8.42 8.42 3hptB1 LYS 169 HA 0.07 0.00 0.32 -0.75 4.32 3.96 3hptB1 LYS 169 HB2 0.03 0.05 0.20 -0.04 1.87 2.11 3hptB1 LYS 169 HB3 0.04 -0.03 0.01 -0.04 1.79 1.77 3hptB1 LYS 169 HG2 0.06 -0.04 0.10 -0.04 1.46 1.53 3hptB1 LYS 169 HG3 0.04 0.08 0.13 -0.04 1.46 1.67 3hptB1 LYS 169 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 3hptB1 LYS 169 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 3hptB1 LYS 169 HE2 0.03 0.01 0.00 -0.04 2.99 3.00 3hptB1 LYS 169 HE3 0.04 0.04 0.03 -0.04 2.99 3.05 3hptB1 LEU 170 H 0.04 0.47 -0.10 -0.55 8.37 8.24 3hptB1 LEU 170 HA 0.03 0.10 0.50 -0.75 4.35 4.22 3hptB1 LEU 170 HB2 0.03 -0.02 0.08 -0.04 1.64 1.68 3hptB1 LEU 170 HB3 0.02 -0.08 0.08 -0.04 1.64 1.62 3hptB1 LEU 170 HD23 0.02 -0.05 -0.07 -0.04 0.89 0.75 3hptB1 SER 171 H 0.10 0.38 -0.33 -0.55 8.46 8.06 3hptB1 SER 171 HA 0.05 0.03 0.62 -0.75 4.49 4.44 3hptB1 SER 171 HB2 0.05 0.23 0.17 -0.04 3.95 4.37 3hptB1 SER 171 HB3 0.27 -0.01 0.11 -0.04 3.93 4.25 3hptB1 SER 172 H 0.08 0.33 -0.33 -0.55 8.46 7.99 3hptB1 SER 172 HA 0.08 0.03 0.58 -0.75 4.49 4.43 3hptB1 SER 172 HB2 0.15 -0.04 -0.00 -0.04 3.95 4.01 3hptB1 SER 172 HB3 0.15 0.13 0.11 -0.04 3.93 4.27 3hptB1 SER 173 H -0.05 0.10 0.18 -0.55 8.46 8.14 3hptB1 SER 173 HA -0.20 0.14 0.60 -0.75 4.49 4.27 3hptB1 SER 173 HB2 -1.14 -0.04 0.03 -0.04 3.95 2.76 3hptB1 SER 173 HB3 -0.59 -0.02 0.09 -0.04 3.93 3.38 3hptB1 PHE 174 H 0.13 0.05 -0.15 -0.55 8.34 7.82 3hptB1 PHE 174 HA -0.02 0.19 0.86 -0.75 4.62 4.89 3hptB1 PHE 174 HB2 -0.15 0.01 -0.07 -0.04 3.15 2.90 3hptB1 PHE 174 HB3 -0.25 0.00 0.06 -0.04 3.06 2.83 3hptB1 PHE 174 HD2 -0.04 -0.00 -0.04 -0.04 7.28 7.15 3hptB1 PHE 174 HE2 -0.06 -0.00 -0.04 -0.04 7.38 7.23 3hptB1 PHE 174 HZ -0.08 0.00 -0.03 -0.04 7.32 7.17 3hptB1 ILE 175 H 0.14 0.09 0.09 -0.55 8.25 8.03 3hptB1 ILE 175 HA 0.12 0.07 0.30 -0.75 4.18 3.91 3hptB1 ILE 175 HB 0.06 -0.02 0.10 -0.04 1.89 1.99 3hptB1 ILE 175 HG12 0.07 0.01 0.09 -0.04 1.49 1.62 3hptB1 ILE 175 HG13 0.03 -0.02 0.02 -0.04 1.21 1.20 3hptB1 ILE 175 HG23 0.08 -0.03 -0.26 -0.04 0.93 0.67 3hptB1 ILE 175 HD13 0.04 0.01 -0.02 -0.04 0.88 0.87 3hptB1 ILE 176 H 0.14 0.20 0.13 -0.55 8.25 8.18 3hptB1 ILE 176 HA 0.27 0.13 0.80 -0.75 4.18 4.62 3hptB1 ILE 176 HB 0.09 -0.05 0.15 -0.04 1.89 2.04 3hptB1 ILE 176 HG12 0.17 0.13 -0.04 -0.04 1.49 1.71 3hptB1 ILE 176 HG13 0.09 -0.03 -0.27 -0.04 1.21 0.95 3hptB1 ILE 176 HG23 0.07 0.02 -0.16 -0.04 0.93 0.82 3hptB1 ILE 176 HD13 0.20 0.01 -0.18 -0.04 0.88 0.87 3hptB1 THR 177 H 0.16 0.17 -0.09 -0.55 8.28 7.97 3hptB1 THR 177 HA 0.06 0.16 0.56 -0.75 4.39 4.41 3hptB1 THR 177 HB 0.03 -0.02 0.15 -0.04 4.32 4.44 3hptB1 THR 177 HG23 0.09 0.05 -0.04 -0.04 1.22 1.27 3hptB1 GLN 178 H 0.01 0.14 0.16 -0.55 8.47 8.23 3hptB1 GLN 178 HA 0.00 0.22 0.62 -0.75 4.36 4.45 3hptB1 GLN 178 HB2 -0.05 0.02 0.17 -0.04 2.15 2.26 3hptB1 GLN 178 HB3 -0.02 0.04 0.15 -0.04 2.02 2.16 3hptB1 GLN 178 HG2 -0.02 -0.05 0.11 -0.04 2.40 2.40 3hptB1 GLN 178 HG3 -0.09 -0.01 -0.12 -0.04 2.39 2.14 3hptB1 GLN 178 HE21 -0.04 0.02 0.01 -0.04 6.97 6.91 3hptB1 GLN 178 HE22 -0.09 -0.01 -0.03 -0.04 7.69 7.52 3hptB1 ASN 179 H -0.03 -0.02 -0.47 -0.55 8.53 7.47 3hptB1 ASN 179 HA -0.12 0.21 0.82 -0.75 4.76 4.91 3hptB1 ASN 179 HB2 -0.12 -0.07 0.08 -0.04 2.88 2.73 3hptB1 ASN 179 HB3 0.01 -0.02 0.21 -0.04 2.79 2.95 3hptB1 ASN 179 HD21 -0.67 0.07 -0.02 -0.04 7.03 6.37 3hptB1 ASN 179 HD22 -0.78 -0.09 0.01 -0.04 7.74 6.84 3hptB1 MET 180 H 0.06 0.45 -0.33 -0.55 8.47 8.10 3hptB1 MET 180 HA 0.07 0.28 1.00 -0.75 4.52 5.11 3hptB1 MET 180 HB2 0.10 0.09 -0.00 -0.04 2.15 2.29 3hptB1 MET 180 HB3 0.01 0.07 0.01 -0.04 2.03 2.07 3hptB1 MET 180 HG2 0.20 0.08 -0.10 -0.04 2.63 2.76 3hptB1 MET 180 HG3 0.15 -0.26 -0.41 -0.04 2.56 2.00 3hptB1 MET 180 HE3 0.31 0.02 -0.23 -0.04 2.10 2.16 3hptB1 PHE 181 H -0.20 0.52 0.30 -0.55 8.34 8.40 3hptB1 PHE 181 HA -0.02 0.13 0.51 -0.75 4.62 4.48 3hptB1 PHE 181 HB2 -0.01 0.07 0.17 -0.04 3.15 3.33 3hptB1 PHE 181 HB3 -0.02 0.00 -0.04 -0.04 3.06 2.96 3hptB1 PHE 181 HD2 -0.03 0.08 -0.25 -0.04 7.28 7.03 3hptB1 PHE 181 HE2 -0.47 0.08 -0.13 -0.04 7.38 6.82 3hptB1 PHE 181 HZ -1.25 -0.07 -0.28 -0.04 7.32 5.68 3hptB1 CYS 182 H 0.12 0.18 0.16 -0.55 8.50 8.41 3hptB1 CYS 182 HA -0.07 0.38 1.01 -0.75 4.58 5.14 3hptB1 CYS 182 HB2 -0.12 -0.02 0.05 -0.04 2.97 2.83 3hptB1 CYS 182 HB3 -0.23 0.03 -0.10 -0.04 2.97 2.63 3hptB1 ALA 183 H 0.09 0.60 0.31 -0.55 8.40 8.86 3hptB1 ALA 183 HA -0.06 0.21 0.69 -0.75 4.34 4.43 3hptB1 ALA 183 HB3 -0.15 -0.01 -0.16 -0.04 1.41 1.05 3hptB1 GLY 184 H -0.13 0.84 0.21 -0.55 8.43 8.80 3hptB1 GLY 184 HA2 -0.18 -0.01 0.33 -0.51 4.01 3.64 3hptB1 GLY 184 HA3 0.09 0.11 1.00 -0.51 4.01 4.70 3hptB1 TYR 185 H 0.20 0.35 0.25 -0.55 8.29 8.55 3hptB1 TYR 185 HA 0.17 0.12 0.92 -0.75 4.56 5.01 3hptB1 TYR 185 HB2 0.04 0.30 0.09 -0.04 3.06 3.45 3hptB1 TYR 185 HB3 0.04 -0.30 0.08 -0.04 2.98 2.77 3hptB1 TYR 185 HD2 0.05 0.10 0.05 -0.04 7.15 7.31 3hptB1 TYR 185 HE2 0.03 0.03 0.01 -0.04 6.85 6.88 3hptB1 ASP 185 H 0.25 0.06 0.16 -0.55 8.40 8.33 3hptB1 ASP 185 HA -0.24 0.17 0.51 -0.75 4.63 4.32 3hptB1 ASP 185 HB2 0.16 0.03 0.13 -0.04 2.71 2.99 3hptB1 ASP 185 HB3 0.08 -0.12 0.21 -0.04 2.70 2.83 3hptB1 THR 185 H 0.06 -0.10 0.12 -0.55 8.28 7.81 3hptB1 THR 185 HA -0.02 0.29 0.95 -0.75 4.39 4.86 3hptB1 THR 185 HB -0.01 0.04 0.05 -0.04 4.32 4.36 3hptB1 THR 185 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.07 3hptB1 LYS 186 H 0.03 -0.15 0.07 -0.55 8.42 7.81 3hptB1 LYS 186 HA -0.09 0.03 0.44 -0.75 4.32 3.94 3hptB1 LYS 186 HB2 -0.26 -0.05 0.14 -0.04 1.87 1.66 3hptB1 LYS 186 HB3 -0.51 0.01 0.07 -0.04 1.79 1.31 3hptB1 LYS 186 HG2 -0.34 0.05 -0.21 -0.04 1.46 0.92 3hptB1 LYS 186 HG3 -0.23 -0.01 0.05 -0.04 1.46 1.23 3hptB1 LYS 186 HD2 -0.48 -0.03 0.02 -0.04 1.69 1.16 3hptB1 LYS 186 HD3 -1.49 0.03 -0.02 -0.04 1.68 0.16 3hptB1 LYS 186 HE2 -0.24 0.03 -0.05 -0.04 2.99 2.70 3hptB1 LYS 186 HE3 -0.19 -0.01 -0.00 -0.04 2.99 2.75 3hptB1 GLN 187 H -0.08 0.06 0.12 -0.55 8.47 8.01 3hptB1 GLN 187 HA -0.03 0.30 0.51 -0.75 4.36 4.39 3hptB1 GLN 187 HB2 -0.04 -0.09 0.21 -0.04 2.15 2.19 3hptB1 GLN 187 HB3 -0.05 0.02 0.16 -0.04 2.02 2.11 3hptB1 GLN 187 HG2 -0.03 0.00 0.07 -0.04 2.40 2.40 3hptB1 GLN 187 HG3 -0.02 -0.07 0.06 -0.04 2.39 2.32 3hptB1 GLN 187 HE21 -0.03 0.16 0.03 -0.04 6.97 7.08 3hptB1 GLN 187 HE22 -0.03 0.28 -0.09 -0.04 7.69 7.81 3hptB1 GLU 188 H 0.04 0.55 -0.18 -0.55 8.60 8.46 3hptB1 GLU 188 HA 0.03 0.35 0.55 -0.75 4.29 4.47 3hptB1 GLU 188 HB2 0.11 -0.08 -0.01 -0.04 2.09 2.07 3hptB1 GLU 188 HB3 0.13 0.04 0.01 -0.04 1.99 2.13 3hptB1 GLU 188 HG2 -0.02 0.17 -0.01 -0.04 2.34 2.43 3hptB1 GLU 188 HG3 -0.14 -0.14 -0.36 -0.04 2.34 1.66 3hptB1 ASP 189 H 0.06 0.63 0.21 -0.55 8.40 8.75 3hptB1 ASP 189 HA 0.11 0.01 0.53 -0.75 4.63 4.51 3hptB1 ASP 189 HB2 0.05 0.06 -0.27 -0.04 2.71 2.51 3hptB1 ASP 189 HB3 0.02 0.08 -0.11 -0.04 2.70 2.64 3hptB1 ALA 190 H 0.06 0.06 0.07 -0.55 8.40 8.05 3hptB1 ALA 190 HA 0.04 0.20 0.60 -0.75 4.34 4.43 3hptB1 ALA 190 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.36 3hptB1 CYS 191 H 0.03 0.16 -0.02 -0.55 8.50 8.11 3hptB1 CYS 191 HA 0.02 0.18 0.48 -0.75 4.58 4.51 3hptB1 CYS 191 HB2 0.02 0.05 -0.64 -0.04 2.97 2.35 3hptB1 CYS 191 HB3 0.04 0.17 -0.23 -0.04 2.97 2.91 3hptB1 GLN 192 H 0.05 0.24 0.03 -0.55 8.47 8.24 3hptB1 GLN 192 HA 0.08 0.00 0.60 -0.75 4.36 4.29 3hptB1 GLN 192 HB2 0.06 0.07 0.13 -0.04 2.15 2.37 3hptB1 GLN 192 HB3 0.08 0.05 -0.01 -0.04 2.02 2.10 3hptB1 GLN 192 HG2 0.08 -0.01 0.07 -0.04 2.40 2.49 3hptB1 GLN 192 HG3 0.06 0.01 0.04 -0.04 2.39 2.46 3hptB1 GLN 192 HE21 0.05 0.01 0.03 -0.04 6.97 7.02 3hptB1 GLN 192 HE22 0.07 -0.02 0.03 -0.04 7.69 7.73 3hptB1 GLY 193 H 0.10 0.15 0.20 -0.55 8.43 8.33 3hptB1 GLY 193 HA2 0.08 0.21 0.24 -0.51 4.01 4.04 3hptB1 GLY 193 HA3 0.08 0.16 0.70 -0.51 4.01 4.44 3hptB1 ASP 194 H 0.06 0.41 -0.25 -0.55 8.40 8.07 3hptB1 ASP 194 HA 0.06 0.07 0.65 -0.75 4.63 4.67 3hptB1 ASP 194 HB2 0.04 0.14 0.06 -0.04 2.71 2.90 3hptB1 ASP 194 HB3 0.05 0.03 0.00 -0.04 2.70 2.74 3hptB1 SER 195 H 0.08 0.00 -0.02 -0.55 8.46 7.98 3hptB1 SER 195 HA 0.08 0.07 0.30 -0.75 4.49 4.18 3hptB1 SER 195 HB2 0.15 -0.02 0.12 -0.04 3.95 4.16 3hptB1 SER 195 HB3 0.14 0.02 0.02 -0.04 3.93 4.06 3hptB1 GLY 196 H 0.03 0.75 0.33 -0.55 8.43 9.00 3hptB1 GLY 196 HA2 -0.03 -0.17 0.43 -0.51 4.01 3.73 3hptB1 GLY 196 HA3 -0.07 0.25 0.79 -0.51 4.01 4.46 3hptB1 GLY 197 H 0.05 0.42 -0.18 -0.55 8.43 8.17 3hptB1 GLY 197 HA2 0.08 0.02 0.21 -0.51 4.01 3.81 3hptB1 GLY 197 HA3 0.08 0.23 0.43 -0.51 4.01 4.24 3hptB1 PRO 198 HA 0.15 0.11 0.46 -0.51 4.44 4.65 3hptB1 PRO 198 HB2 0.20 -0.02 -0.03 -0.04 2.28 2.39 3hptB1 PRO 198 HB3 0.15 0.00 0.02 -0.04 2.02 2.16 3hptB1 PRO 198 HG2 0.27 -0.02 0.04 -0.04 2.03 2.28 3hptB1 PRO 198 HG3 0.21 0.16 0.07 -0.04 2.03 2.43 3hptB1 PRO 198 HD2 0.12 0.14 0.26 -0.04 3.68 4.15 3hptB1 PRO 198 HD3 0.12 0.14 0.31 -0.04 3.65 4.17 3hptB1 HIS 199 H 0.23 0.54 0.29 -0.55 8.41 8.92 3hptB1 HIS 199 HA 0.06 0.32 0.44 -0.75 4.63 4.69 3hptB1 HIS 199 HB2 0.07 0.04 -0.09 -0.04 3.26 3.24 3hptB1 HIS 199 HB3 0.11 -0.17 0.03 -0.04 3.20 3.12 3hptB1 HIS 199 HD2 -0.91 0.01 -0.22 -0.04 6.97 5.80 3hptB1 HIS 199 HE1 -0.33 0.04 -0.24 -0.04 7.75 7.18 3hptB1 VAL 200 H -0.15 0.73 0.26 -0.55 8.24 8.52 3hptB1 VAL 200 HA 0.07 0.20 1.16 -0.75 4.13 4.81 3hptB1 VAL 200 HB -0.02 -0.03 -0.09 -0.04 2.12 1.94 3hptB1 VAL 200 HG13 -0.32 -0.02 -0.27 -0.04 0.97 0.32 3hptB1 VAL 200 HG23 0.13 0.02 -0.07 -0.04 0.95 0.98 3hptB1 THR 201 H 0.14 0.70 0.34 -0.55 8.28 8.91 3hptB1 THR 201 HA 0.07 0.10 0.99 -0.75 4.39 4.80 3hptB1 THR 201 HB 0.11 -0.05 0.09 -0.04 4.32 4.42 3hptB1 THR 201 HG23 0.09 0.11 0.06 -0.04 1.22 1.43 3hptB1 ARG 202 H 0.02 0.17 0.15 -0.55 8.46 8.24 3hptB1 ARG 202 HA -0.29 0.21 0.62 -0.75 4.34 4.12 3hptB1 ARG 202 HB2 -0.63 0.01 -0.03 -0.04 1.90 1.21 3hptB1 ARG 202 HB3 -0.11 0.01 0.12 -0.04 1.80 1.77 3hptB1 ARG 202 HG2 -0.19 -0.08 -0.33 -0.04 1.67 1.02 3hptB1 ARG 202 HG3 -0.64 -0.01 -0.19 -0.04 1.67 0.79 3hptB1 ARG 202 HD2 -0.09 0.05 -0.07 -0.04 3.22 3.07 3hptB1 ARG 202 HD3 -0.07 0.01 -0.06 -0.04 3.22 3.06 3hptB1 PHE 203 H 0.26 0.83 0.29 -0.55 8.34 9.16 3hptB1 PHE 203 HA 0.01 0.08 0.51 -0.75 4.62 4.47 3hptB1 PHE 203 HB2 -0.02 0.08 -0.04 -0.04 3.15 3.13 3hptB1 PHE 203 HB3 0.31 -0.00 0.08 -0.04 3.06 3.41 3hptB1 PHE 203 HD2 0.13 0.06 -0.04 -0.04 7.28 7.39 3hptB1 PHE 203 HE2 0.09 0.01 -0.02 -0.04 7.38 7.41 3hptB1 PHE 203 HZ 0.09 -0.01 -0.01 -0.04 7.32 7.35 3hptB1 LYS 204 H -0.54 0.16 0.05 -0.55 8.42 7.54 3hptB1 LYS 204 HA -0.23 0.01 0.34 -0.75 4.32 3.69 3hptB1 LYS 204 HB2 -0.06 0.12 0.03 -0.04 1.87 1.91 3hptB1 LYS 204 HB3 -0.09 0.03 0.17 -0.04 1.79 1.85 3hptB1 LYS 204 HG2 -0.34 0.01 0.06 -0.04 1.46 1.15 3hptB1 LYS 204 HG3 -1.16 -0.03 -0.04 -0.04 1.46 0.19 3hptB1 LYS 204 HD2 0.09 0.01 -0.03 -0.04 1.69 1.72 3hptB1 LYS 204 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 3hptB1 LYS 204 HE2 -0.06 0.00 0.00 -0.04 2.99 2.89 3hptB1 LYS 204 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 3hptB1 ASP 205 H -0.11 0.05 -0.12 -0.55 8.40 7.67 3hptB1 ASP 205 HA -0.06 -0.02 0.22 -0.75 4.63 4.02 3hptB1 ASP 205 HB2 0.00 0.19 -0.14 -0.04 2.71 2.73 3hptB1 ASP 205 HB3 0.04 0.01 0.16 -0.04 2.70 2.86 3hptB1 THR 206 H -0.03 0.18 -0.54 -0.55 8.28 7.34 3hptB1 THR 206 HA 0.01 0.16 0.90 -0.75 4.39 4.71 3hptB1 THR 206 HB 0.21 0.07 0.05 -0.04 4.32 4.61 3hptB1 THR 206 HG23 -0.43 -0.00 -0.08 -0.04 1.22 0.66 3hptB1 TYR 207 H -0.04 0.22 0.13 -0.55 8.29 8.05 3hptB1 TYR 207 HA -0.02 0.18 0.68 -0.75 4.56 4.64 3hptB1 TYR 207 HB2 -0.74 0.04 0.09 -0.04 3.06 2.40 3hptB1 TYR 207 HB3 -0.49 -0.00 -0.11 -0.04 2.98 2.34 3hptB1 TYR 207 HD2 0.14 0.01 -0.19 -0.04 7.15 7.06 3hptB1 TYR 207 HE2 0.12 0.02 -0.13 -0.04 6.85 6.82 3hptB1 PHE 208 H 0.21 0.55 0.31 -0.55 8.34 8.85 3hptB1 PHE 208 HA -0.06 0.23 0.99 -0.75 4.62 5.02 3hptB1 PHE 208 HB2 0.08 0.02 0.11 -0.04 3.15 3.33 3hptB1 PHE 208 HB3 0.11 0.05 -0.02 -0.04 3.06 3.15 3hptB1 PHE 208 HD2 0.13 0.09 -0.17 -0.04 7.28 7.28 3hptB1 PHE 208 HE2 0.11 0.07 -0.08 -0.04 7.38 7.45 3hptB1 PHE 208 HZ 0.02 0.01 -0.08 -0.04 7.32 7.23 3hptB1 VAL 209 H 0.06 0.75 0.29 -0.55 8.24 8.79 3hptB1 VAL 209 HA 0.03 0.06 0.61 -0.75 4.13 4.08 3hptB1 VAL 209 HB 0.10 -0.05 0.11 -0.04 2.12 2.25 3hptB1 VAL 209 HG13 0.11 -0.02 -0.04 -0.04 0.97 0.98 3hptB1 VAL 209 HG23 -0.03 0.06 -0.12 -0.04 0.95 0.82 3hptB1 THR 210 H 0.21 0.67 0.54 -0.55 8.28 9.15 3hptB1 THR 210 HA 0.13 0.11 0.95 -0.75 4.39 4.83 3hptB1 THR 210 HB 0.13 -0.03 -0.07 -0.04 4.32 4.31 3hptB1 THR 210 HG23 0.07 0.00 -0.15 -0.04 1.22 1.10 3hptB1 GLY 211 H 0.27 0.44 0.39 -0.55 8.43 8.98 3hptB1 GLY 211 HA2 0.28 0.27 0.75 -0.51 4.01 4.80 3hptB1 GLY 211 HA3 0.18 0.01 0.28 -0.51 4.01 3.97 3hptB1 ILE 212 H 0.16 0.33 0.26 -0.55 8.25 8.46 3hptB1 ILE 212 HA 0.16 0.42 0.79 -0.75 4.18 4.79 3hptB1 ILE 212 HB 0.09 -0.11 0.10 -0.04 1.89 1.93 3hptB1 ILE 212 HG12 0.11 0.12 -0.16 -0.04 1.49 1.52 3hptB1 ILE 212 HG13 0.15 -0.11 -0.44 -0.04 1.21 0.76 3hptB1 ILE 212 HG23 0.05 0.09 -0.27 -0.04 0.93 0.76 3hptB1 ILE 212 HD13 0.08 0.00 -0.05 -0.04 0.88 0.87 3hptB1 VAL 213 H 0.13 0.57 -0.03 -0.55 8.24 8.36 3hptB1 VAL 213 HA -0.28 0.06 0.43 -0.75 4.13 3.59 3hptB1 VAL 213 HB 0.04 -0.17 0.08 -0.04 2.12 2.03 3hptB1 VAL 213 HG13 -0.08 -0.01 -0.31 -0.04 0.97 0.53 3hptB1 VAL 213 HG23 0.15 0.08 -0.15 -0.04 0.95 0.99 3hptB1 SER 214 H -0.29 0.46 0.41 -0.55 8.46 8.49 3hptB1 SER 214 HA 0.27 0.08 1.03 -0.75 4.49 5.12 3hptB1 SER 214 HB2 0.10 -0.09 0.03 -0.04 3.95 3.94 3hptB1 SER 214 HB3 -0.05 0.11 0.04 -0.04 3.93 3.99 3hptB1 TRP 215 H -0.29 0.52 0.36 -0.55 7.97 8.02 3hptB1 TRP 215 HA -0.06 0.13 0.66 -0.75 4.62 4.60 3hptB1 TRP 215 HB2 -0.22 -0.02 0.12 -0.04 3.23 3.07 3hptB1 TRP 215 HB3 -0.11 0.09 -0.19 -0.04 3.23 2.97 3hptB1 TRP 215 HD1 0.15 -0.07 -0.16 -0.04 7.22 7.10 3hptB1 TRP 215 HE1 0.03 -0.01 -0.08 -0.04 10.20 10.10 3hptB1 TRP 215 HE3 -0.09 -0.02 -0.21 -0.04 7.59 7.24 3hptB1 TRP 215 HZ2 0.03 0.11 -0.10 -0.04 7.44 7.44 3hptB1 TRP 215 HZ3 0.19 -0.05 -0.10 -0.04 7.13 7.13 3hptB1 TRP 215 HH2 0.15 0.03 -0.18 -0.04 7.19 7.15 3hptB1 GLY 216 H 0.30 0.31 0.20 -0.55 8.43 8.70 3hptB1 GLY 216 HA2 -0.05 0.05 0.43 -0.51 4.01 3.93 3hptB1 GLY 216 HA3 -0.04 0.14 0.42 -0.51 4.01 4.02 3hptB1 GLU 217 H 0.12 0.21 0.10 -0.55 8.60 8.49 3hptB1 GLU 217 HA 0.17 0.05 0.76 -0.75 4.29 4.51 3hptB1 GLU 217 HB2 0.11 0.05 0.18 -0.04 2.09 2.39 3hptB1 GLU 217 HB3 0.14 0.02 0.06 -0.04 1.99 2.16 3hptB1 GLU 217 HG2 0.49 0.02 -0.04 -0.04 2.34 2.78 3hptB1 GLU 217 HG3 0.46 -0.05 0.02 -0.04 2.34 2.73 3hptB1 GLY 218 H 0.07 0.11 0.14 -0.55 8.43 8.20 3hptB1 GLY 218 HA2 0.03 0.00 0.31 -0.51 4.01 3.85 3hptB1 GLY 218 HA3 0.02 0.14 0.46 -0.51 4.01 4.12 3hptB1 CYS 220 HA -0.01 0.12 0.85 -0.75 4.58 4.79 3hptB1 CYS 220 HB2 -0.04 0.05 -0.11 -0.04 2.97 2.83 3hptB1 CYS 220 HB3 -0.01 0.14 -0.17 -0.04 2.97 2.89 3hptB1 ALA 221 H -0.01 0.14 0.01 -0.55 8.40 7.98 3hptB1 ALA 221 HA 0.00 0.11 0.17 -0.75 4.34 3.87 3hptB1 ALA 221 HB3 -0.03 0.01 -0.17 -0.04 1.41 1.17 3hptB1 ARG 222 H -0.03 0.03 -0.49 -0.55 8.46 7.42 3hptB1 ARG 222 HA -0.03 0.00 0.38 -0.75 4.34 3.93 3hptB1 ARG 222 HB2 -0.03 0.00 -0.02 -0.04 1.90 1.81 3hptB1 ARG 222 HB3 -0.03 0.00 -0.08 -0.04 1.80 1.64 3hptB1 ARG 222 HG2 -0.02 0.00 -0.02 -0.04 1.67 1.60 3hptB1 ARG 222 HG3 -0.00 0.00 -0.03 -0.04 1.67 1.60 3hptB1 ARG 222 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.19 3hptB1 ARG 222 HD3 0.00 -0.08 -0.02 -0.04 3.22 3.08 3hptB1 LYS 223 H -0.04 0.05 0.19 -0.55 8.42 8.07 3hptB1 LYS 223 HA -0.06 0.32 0.74 -0.75 4.32 4.57 3hptB1 LYS 223 HB2 -0.03 -0.06 0.19 -0.04 1.87 1.94 3hptB1 LYS 223 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 3hptB1 LYS 223 HG2 -0.02 -0.04 0.15 -0.04 1.46 1.51 3hptB1 LYS 223 HG3 -0.02 0.08 0.12 -0.04 1.46 1.59 3hptB1 LYS 223 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.68 3hptB1 LYS 223 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.62 3hptB1 LYS 223 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 3hptB1 LYS 223 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.94 3hptB1 GLY 223 H -0.12 0.41 0.24 -0.55 8.43 8.41 3hptB1 GLY 223 HA2 -0.13 -0.10 0.35 -0.51 4.01 3.61 3hptB1 GLY 223 HA3 -0.08 0.05 0.51 -0.51 4.01 3.98 3hptB1 LYS 224 H -0.23 0.47 -0.31 -0.55 8.42 7.80 3hptB1 LYS 224 HA -0.20 0.15 0.85 -0.75 4.32 4.37 3hptB1 LYS 224 HB2 -0.09 0.00 -0.10 -0.04 1.87 1.64 3hptB1 LYS 224 HB3 -0.05 -0.05 0.03 -0.04 1.79 1.67 3hptB1 LYS 224 HG2 -0.06 0.05 -0.33 -0.04 1.46 1.08 3hptB1 LYS 224 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.40 3hptB1 LYS 224 HD2 0.04 -0.18 0.06 -0.04 1.69 1.57 3hptB1 LYS 224 HD3 -0.03 0.22 0.02 -0.04 1.68 1.85 3hptB1 LYS 224 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 3hptB1 LYS 224 HE3 0.01 -0.17 0.04 -0.04 2.99 2.82 3hptB1 TYR 225 H -0.02 0.12 0.11 -0.55 8.29 7.94 3hptB1 TYR 225 HA -0.02 0.25 0.85 -0.75 4.56 4.88 3hptB1 TYR 225 HB2 -0.07 -0.03 -0.08 -0.04 3.06 2.84 3hptB1 TYR 225 HB3 -0.03 0.00 -0.05 -0.04 2.98 2.86 3hptB1 TYR 225 HD2 -0.02 -0.00 -0.36 -0.04 7.15 6.73 3hptB1 TYR 225 HE2 0.01 -0.03 -0.36 -0.04 6.85 6.44 3hptB1 GLY 226 H 0.12 0.46 0.32 -0.55 8.43 8.78 3hptB1 GLY 226 HA2 -0.20 0.14 0.89 -0.51 4.01 4.33 3hptB1 GLY 226 HA3 -0.12 -0.03 0.41 -0.51 4.01 3.76 3hptB1 ILE 227 H -0.59 0.69 0.42 -0.55 8.25 8.22 3hptB1 ILE 227 HA -0.46 0.29 1.06 -0.75 4.18 4.32 3hptB1 ILE 227 HB -1.86 -0.12 0.10 -0.04 1.89 -0.03 3hptB1 ILE 227 HG12 -1.13 0.09 -0.05 -0.04 1.49 0.35 3hptB1 ILE 227 HG13 -2.98 -0.03 -0.13 -0.04 1.21 -1.97 3hptB1 ILE 227 HG23 -0.56 0.00 -0.09 -0.04 0.93 0.24 3hptB1 ILE 227 HD13 -0.39 0.01 -0.31 -0.04 0.88 0.15 3hptB1 TYR 228 H -0.42 0.65 0.38 -0.55 8.29 8.35 3hptB1 TYR 228 HA -0.27 0.17 1.03 -0.75 4.56 4.74 3hptB1 TYR 228 HB2 -1.84 -0.00 -0.03 -0.04 3.06 1.15 3hptB1 TYR 228 HB3 -0.57 -0.03 -0.05 -0.04 2.98 2.29 3hptB1 TYR 228 HD2 -0.36 0.07 -0.35 -0.04 7.15 6.47 3hptB1 TYR 228 HE2 -0.03 0.09 -0.13 -0.04 6.85 6.75 3hptB1 THR 229 H 0.03 0.53 0.32 -0.55 8.28 8.61 3hptB1 THR 229 HA 0.11 0.19 0.84 -0.75 4.39 4.78 3hptB1 THR 229 HB 0.11 -0.11 0.14 -0.04 4.32 4.42 3hptB1 THR 229 HG23 0.11 -0.01 -0.15 -0.04 1.22 1.13 3hptB1 LYS 230 H 0.19 0.68 0.06 -0.55 8.42 8.80 3hptB1 LYS 230 HA 0.44 0.18 0.58 -0.75 4.32 4.77 3hptB1 LYS 230 HB2 0.25 0.05 -0.35 -0.04 1.87 1.78 3hptB1 LYS 230 HB3 0.05 -0.08 0.03 -0.04 1.79 1.76 3hptB1 LYS 230 HG2 0.02 -0.25 -0.15 -0.04 1.46 1.04 3hptB1 LYS 230 HG3 0.08 0.09 -0.06 -0.04 1.46 1.54 3hptB1 LYS 230 HD2 -0.05 0.07 0.06 -0.04 1.69 1.73 3hptB1 LYS 230 HD3 -0.07 -0.06 -0.02 -0.04 1.68 1.50 3hptB1 LYS 230 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 3hptB1 LYS 230 HE3 0.11 0.08 -0.25 -0.04 2.99 2.89 3hptB1 VAL 231 H 0.25 0.58 0.13 -0.55 8.24 8.65 3hptB1 VAL 231 HA 0.32 0.03 0.10 -0.75 4.13 3.83 3hptB1 VAL 231 HB 0.18 0.08 -0.29 -0.04 2.12 2.05 3hptB1 VAL 231 HG13 0.18 -0.00 -0.24 -0.04 0.97 0.86 3hptB1 VAL 231 HG23 0.21 0.02 -0.31 -0.04 0.95 0.83 3hptB1 THR 232 H 0.05 0.20 -0.15 -0.55 8.28 7.83 3hptB1 THR 232 HA 0.04 0.07 0.41 -0.75 4.39 4.15 3hptB1 THR 232 HB -0.05 -0.02 0.01 -0.04 4.32 4.23 3hptB1 THR 232 HG23 -0.06 0.02 -0.02 -0.04 1.22 1.13 3hptB1 ALA 233 H -0.13 0.30 -0.30 -0.55 8.40 7.72 3hptB1 ALA 233 HA -0.24 0.04 0.46 -0.75 4.34 3.86 3hptB1 ALA 233 HB3 -0.71 0.05 0.09 -0.04 1.41 0.80 3hptB1 PHE 234 H 0.03 0.53 -0.54 -0.55 8.34 7.81 3hptB1 PHE 234 HA 0.20 0.12 0.81 -0.75 4.62 4.99 3hptB1 PHE 234 HB2 0.13 0.13 -0.03 -0.04 3.15 3.34 3hptB1 PHE 234 HB3 0.27 -0.07 0.05 -0.04 3.06 3.26 3hptB1 PHE 234 HD2 0.03 0.05 -0.14 -0.04 7.28 7.17 3hptB1 PHE 234 HE2 -0.25 0.03 -0.03 -0.04 7.38 7.08 3hptB1 PHE 234 HZ -1.01 -0.11 0.01 -0.04 7.32 6.16 3hptB1 LEU 235 H 0.14 0.33 -0.05 -0.55 8.37 8.24 3hptB1 LEU 235 HA 0.20 0.10 0.44 -0.75 4.35 4.33 3hptB1 LEU 235 HB2 0.09 -0.01 0.15 -0.04 1.64 1.83 3hptB1 LEU 235 HB3 0.10 0.02 0.04 -0.04 1.64 1.75 3hptB1 LEU 235 HG 0.13 0.13 -0.02 -0.04 1.64 1.83 3hptB1 LEU 235 HD13 0.07 0.02 -0.08 -0.04 0.93 0.90 3hptB1 LEU 235 HD23 0.13 0.03 -0.02 -0.04 0.89 0.99 3hptB1 LYS 236 H 0.16 0.18 -0.16 -0.55 8.42 8.05 3hptB1 LYS 236 HA 0.09 0.09 0.41 -0.75 4.32 4.15 3hptB1 LYS 236 HB2 0.09 -0.00 0.09 -0.04 1.87 2.01 3hptB1 LYS 236 HB3 0.17 0.03 0.06 -0.04 1.79 2.00 3hptB1 LYS 236 HG2 0.11 0.02 -0.11 -0.04 1.46 1.44 3hptB1 LYS 236 HG3 0.07 0.00 0.05 -0.04 1.46 1.53 3hptB1 LYS 236 HD2 0.06 -0.02 0.02 -0.04 1.69 1.70 3hptB1 LYS 236 HD3 0.09 0.02 -0.00 -0.04 1.68 1.74 3hptB1 LYS 236 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 3hptB1 LYS 236 HE3 0.04 0.00 0.00 -0.04 2.99 2.99 3hptB1 TRP 237 H 0.45 0.09 -0.25 -0.55 7.97 7.71 3hptB1 TRP 237 HA 0.09 0.07 0.46 -0.75 4.62 4.48 3hptB1 TRP 237 HB2 0.30 -0.01 0.07 -0.04 3.23 3.55 3hptB1 TRP 237 HB3 0.36 0.11 0.09 -0.04 3.23 3.75 3hptB1 TRP 237 HD1 -0.05 0.01 0.01 -0.04 7.22 7.14 3hptB1 TRP 237 HE1 -0.39 -0.03 -0.00 -0.04 10.20 9.74 3hptB1 TRP 237 HE3 0.16 0.10 -0.26 -0.04 7.59 7.55 3hptB1 TRP 237 HZ2 -0.07 0.07 -0.42 -0.04 7.44 6.98 3hptB1 TRP 237 HZ3 0.05 0.03 -0.24 -0.04 7.13 6.92 3hptB1 TRP 237 HH2 0.03 0.08 -0.15 -0.04 7.19 7.11 3hptB1 ILE 238 H 0.41 0.58 -0.14 -0.55 8.25 8.55 3hptB1 ILE 238 HA -0.15 0.03 0.45 -0.75 4.18 3.75 3hptB1 ILE 238 HB 0.17 0.07 0.13 -0.04 1.89 2.22 3hptB1 ILE 238 HG12 0.40 -0.03 -0.06 -0.04 1.49 1.76 3hptB1 ILE 238 HG13 0.61 0.13 -0.01 -0.04 1.21 1.90 3hptB1 ILE 238 HG23 0.04 -0.00 -0.16 -0.04 0.93 0.77 3hptB1 ILE 238 HD13 0.26 -0.02 -0.14 -0.04 0.88 0.94 3hptB1 ASP 239 H 0.04 0.60 -0.07 -0.55 8.40 8.41 3hptB1 ASP 239 HA -0.08 0.03 0.41 -0.75 4.63 4.24 3hptB1 ASP 239 HB2 0.01 0.09 0.17 -0.04 2.71 2.94 3hptB1 ASP 239 HB3 -0.02 -0.02 -0.03 -0.04 2.70 2.59 3hptB1 ARG 240 H -0.09 0.47 -0.17 -0.55 8.46 8.12 3hptB1 ARG 240 HA -0.11 0.03 0.46 -0.75 4.34 3.96 3hptB1 ARG 240 HB2 -0.19 0.08 0.16 -0.04 1.90 1.92 3hptB1 ARG 240 HB3 -0.18 -0.01 -0.06 -0.04 1.80 1.51 3hptB1 ARG 240 HG2 -0.04 -0.02 0.04 -0.04 1.67 1.61 3hptB1 ARG 240 HG3 -0.01 0.07 0.06 -0.04 1.67 1.74 3hptB1 ARG 240 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 3hptB1 ARG 240 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.16 3hptB1 SER 241 H -0.48 0.48 -0.20 -0.55 8.46 7.71 3hptB1 SER 241 HA -0.35 0.03 0.48 -0.75 4.49 3.89 3hptB1 SER 241 HB2 -0.59 0.10 0.10 -0.04 3.95 3.51 3hptB1 SER 241 HB3 -0.46 -0.06 0.01 -0.04 3.93 3.38 3hptB1 MET 242 H -0.33 0.42 -0.30 -0.55 8.47 7.70 3hptB1 MET 242 HA -1.01 0.05 0.47 -0.75 4.52 3.28 3hptB1 MET 242 HB2 -0.28 0.11 0.09 -0.04 2.15 2.02 3hptB1 MET 242 HB3 -0.37 -0.06 0.01 -0.04 2.03 1.57 3hptB1 MET 242 HG2 -1.38 -0.06 -0.08 -0.04 2.63 1.06 3hptB1 MET 242 HG3 -0.48 0.06 -0.07 -0.04 2.56 2.03 3hptB1 MET 242 HE3 0.02 -0.02 -0.10 -0.04 2.10 1.96 3hptB1 LYS 243 H -0.18 0.26 -0.32 -0.55 8.42 7.62 3hptB1 LYS 243 HA -0.06 0.02 0.47 -0.75 4.32 3.99 3hptB1 LYS 243 HB2 -0.09 0.11 0.20 -0.04 1.87 2.04 3hptB1 LYS 243 HB3 -0.07 0.02 -0.04 -0.04 1.79 1.67 3hptB1 LYS 243 HG2 -0.04 -0.06 -0.02 -0.04 1.46 1.31 3hptB1 LYS 243 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 3hptB1 LYS 243 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 3hptB1 LYS 243 HD3 -0.06 0.13 -0.05 -0.04 1.68 1.66 3hptB1 LYS 243 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.87 3hptB1 LYS 243 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3hptB1 THR 244 H -0.10 0.23 -0.27 -0.55 8.28 7.59 3hptB1 THR 244 HA -0.04 -0.06 0.29 -0.75 4.39 3.83 3hptB1 THR 244 HB 0.02 0.08 -0.00 -0.04 4.32 4.37 3hptB1 THR 244 HG23 -0.02 -0.00 -0.07 -0.04 1.22 1.09 3hptB1 ARG 245 H 0.06 0.07 -0.63 -0.55 8.46 7.41 3hptB1 ARG 245 HA 0.10 -0.05 0.21 -0.75 4.34 3.83 3hptB1 ARG 245 HB2 -0.02 0.26 0.01 -0.04 1.90 2.10 3hptB1 ARG 245 HB3 -0.06 -0.34 0.25 -0.04 1.80 1.61 3hptB1 ARG 245 HG2 0.02 -0.12 0.06 -0.04 1.67 1.59 3hptB1 ARG 245 HG3 0.02 0.17 -0.02 -0.04 1.67 1.80 3hptB1 ARG 245 HD2 -0.01 0.12 -0.01 -0.04 3.22 3.28 3hptB1 ARG 245 HD3 -0.02 -0.05 0.02 -0.04 3.22 3.13 3hptB1 GLY 246 H -0.14 0.02 0.11 -0.55 8.43 7.87 3hptB1 GLY 246 HA2 -0.18 0.02 0.30 -0.51 4.01 3.64 3hptB1 GLY 246 HA3 -0.19 -0.00 0.33 -0.51 4.01 3.64 3hptB1 LEU 247 H -0.09 0.04 0.12 -0.55 8.37 7.89 3hptB1 LEU 247 HA -0.04 0.13 0.42 -0.75 4.35 4.11 3hptB1 LEU 247 HB2 -0.05 -0.03 0.14 -0.04 1.64 1.66 3hptB1 LEU 247 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.53 3hptB1 LEU 247 HG -0.03 0.00 0.03 -0.04 1.64 1.61 3hptB1 LEU 247 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 3hptB1 LEU 247 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.84 3hptB1 PRO 248 HA -0.03 0.16 0.38 -0.51 4.44 4.44 3hptB1 PRO 248 HB2 -0.02 -0.01 0.07 -0.04 2.28 2.28 3hptB1 PRO 248 HB3 -0.02 0.06 0.07 -0.04 2.02 2.10 3hptB1 PRO 248 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.03 3hptB1 PRO 248 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 3hptB1 PRO 248 HD2 -0.02 0.03 0.19 -0.04 3.68 3.83 3hptB1 PRO 248 HD3 -0.03 0.26 0.14 -0.04 3.65 3.98