============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 10 0.900 -40.545 -77.489 0.825 -99.200 -91.000 HIS 23 0.900 -17.516 -71.795 -3.587 -99.200 -91.000 PHE 24 1.000 -24.122 -67.477 -4.744 -99.200 -91.000 TYR 25 0.840 -27.870 -71.025 -3.618 -99.200 -91.000 TYR 43 0.840 -33.124 -82.089 1.012 -99.200 -91.000 PHE 44 1.000 -27.243 -75.586 0.687 -99.200 -91.000 TRP 47 1.040 -27.901 -67.333 11.196 -99.200 -91.000 TRP6 47 1.020 -28.458 -66.807 13.434 -99.200 -91.000 HIS 52 0.900 -33.075 -81.617 7.003 -99.200 -91.000 TYR 55 0.840 -32.577 -71.594 -2.269 -99.200 -91.000 PHE 67 1.000 -40.634 -78.886 -4.732 -99.200 -91.000 PHE 68 1.000 -42.096 -70.066 -1.910 -99.200 -91.000 PHE 70 1.000 -46.589 -70.457 0.729 -99.200 -91.000 TYR 88 0.840 -60.881 -71.475 -6.103 -99.200 -91.000 PHE 109 1.000 -51.929 -75.482 -4.607 -99.200 -91.000 HIS 115 0.900 -45.288 -69.275 -11.216 -99.200 -91.000 TYR 120 0.840 -43.530 -78.108 4.799 -99.200 -91.000 TRP 138 1.040 -24.896 -62.334 17.764 -99.200 -91.000 TRP6 138 1.020 -22.550 -62.594 17.529 -99.200 -91.000 HIS 144 0.900 -19.770 -70.454 6.797 -99.200 -91.000 HIS 153 0.900 -40.207 -61.829 -0.276 -99.200 -91.000 TYR 157 0.840 -41.610 -61.321 -13.344 -99.200 -91.000 PHE 168 1.000 -51.048 -68.328 -3.129 -99.200 -91.000 PHE 174 1.000 -50.890 -67.094 1.519 -99.200 -91.000 TYR 175 0.840 -53.120 -59.760 5.224 -99.200 -91.000 TRP 192 1.040 -45.172 -57.380 -3.741 -99.200 -91.000 TRP6 192 1.020 -45.840 -56.327 -5.760 -99.200 -91.000 HIS 197 0.900 -47.025 -60.291 12.802 -99.200 -91.000 HIS 200 0.900 -42.971 -59.152 0.229 -99.200 -91.000 PHE 204 1.000 -48.092 -65.889 -7.243 -99.200 -91.000 TYR 207 0.840 -42.471 -62.564 -18.119 -99.200 -91.000 HIS 214 0.900 -37.760 -60.514 -10.516 -99.200 -91.000 HIS 215 0.900 -37.101 -61.658 -5.810 -99.200 -91.000 PHE 218 1.000 -32.478 -67.079 0.582 -99.200 -91.000 TRP 223 1.040 -28.966 -48.962 4.960 -99.200 -91.000 TRP6 223 1.020 -29.348 -49.806 2.780 -99.200 -91.000 HIS 247 0.900 -37.852 -54.111 -3.356 -99.200 -91.000 TYR 256 0.840 -34.647 -57.677 -6.569 -99.200 -91.000 TRP 258 1.040 -29.266 -62.458 -11.870 -99.200 -91.000 TRP6 258 1.020 -28.707 -60.284 -12.615 -99.200 -91.000 PHE 265 1.000 -28.452 -64.113 -4.013 -99.200 -91.000 PHE 268 1.000 -36.872 -58.489 2.614 -99.200 -91.000 TYR 272 0.840 -46.524 -51.897 4.946 -99.200 -91.000 HIS 273 0.900 -43.798 -54.473 11.790 -99.200 -91.000 TYR 275 0.840 -51.004 -57.261 12.987 -99.200 -91.000 TYR 278 0.840 -53.220 -52.618 9.441 -99.200 -91.000 TRP 283 1.040 -46.694 -49.171 -4.569 -99.200 -91.000 TRP6 283 1.020 -45.238 -47.300 -4.226 -99.200 -91.000 TYR 285 0.840 -47.196 -50.432 -16.424 -99.200 -91.000 PHE 288 1.000 -44.028 -52.442 -10.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpyA1 ALA 2 HA 0.04 -0.09 0.19 -0.75 4.34 3.72 3hpyA1 ALA 2 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.35 3hpyA1 MET 3 H 0.03 0.04 0.10 -0.55 8.47 8.10 3hpyA1 MET 3 HA 0.02 0.17 0.73 -0.75 4.52 4.69 3hpyA1 MET 3 HB2 0.02 -0.08 0.18 -0.04 2.15 2.23 3hpyA1 MET 3 HB3 0.00 0.03 0.01 -0.04 2.03 2.03 3hpyA1 MET 3 HG2 0.06 -0.05 0.03 -0.04 2.63 2.62 3hpyA1 MET 3 HG3 -0.00 -0.02 0.06 -0.04 2.56 2.56 3hpyA1 MET 3 HE3 -0.04 0.06 0.18 -0.04 2.10 2.26 3hpyA1 THR 4 H -0.00 0.35 0.23 -0.55 8.28 8.31 3hpyA1 THR 4 HA -0.00 0.03 0.65 -0.75 4.39 4.32 3hpyA1 THR 4 HB 0.01 0.10 -0.38 -0.04 4.32 4.01 3hpyA1 THR 4 HG23 0.00 0.01 -0.14 -0.04 1.22 1.06 3hpyA1 GLY 5 H -0.00 0.00 0.14 -0.55 8.43 8.02 3hpyA1 GLY 5 HA2 0.00 -0.09 0.35 -0.51 4.01 3.77 3hpyA1 GLY 5 HA3 -0.00 0.17 0.43 -0.51 4.01 4.10 3hpyA1 VAL 6 H -0.01 0.29 0.25 -0.55 8.24 8.22 3hpyA1 VAL 6 HA 0.01 -0.06 0.60 -0.75 4.13 3.92 3hpyA1 VAL 6 HB -0.08 0.14 0.15 -0.04 2.12 2.29 3hpyA1 VAL 6 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.75 3hpyA1 VAL 6 HG23 0.11 -0.03 0.05 -0.04 0.95 1.05 3hpyA1 LEU 7 H -0.01 0.55 0.40 -0.55 8.37 8.76 3hpyA1 LEU 7 HA -0.04 0.25 0.77 -0.75 4.35 4.57 3hpyA1 LEU 7 HB2 -0.03 0.01 0.07 -0.04 1.64 1.66 3hpyA1 LEU 7 HB3 -0.02 -0.05 -0.07 -0.04 1.64 1.46 3hpyA1 LEU 7 HG -0.03 -0.09 -0.25 -0.04 1.64 1.23 3hpyA1 LEU 7 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 3hpyA1 LEU 7 HD23 -0.01 0.01 -0.28 -0.04 0.89 0.57 3hpyA1 ARG 8 H 0.06 0.27 0.24 -0.55 8.46 8.48 3hpyA1 ARG 8 HA 0.12 0.10 0.48 -0.75 4.34 4.28 3hpyA1 ARG 8 HB2 0.03 0.10 0.15 -0.04 1.90 2.14 3hpyA1 ARG 8 HB3 0.00 0.09 -0.18 -0.04 1.80 1.67 3hpyA1 ARG 8 HG2 -0.01 -0.15 -0.09 -0.04 1.67 1.38 3hpyA1 ARG 8 HG3 -0.00 0.21 -0.29 -0.04 1.67 1.55 3hpyA1 ARG 8 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.21 3hpyA1 ARG 8 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.06 3hpyA1 PRO 9 HA -0.51 0.00 0.52 -0.51 4.44 3.94 3hpyA1 PRO 9 HB2 -0.04 0.09 0.00 -0.04 2.28 2.29 3hpyA1 PRO 9 HB3 -0.09 -0.05 -0.01 -0.04 2.02 1.82 3hpyA1 PRO 9 HG2 0.18 0.25 -0.08 -0.04 2.03 2.34 3hpyA1 PRO 9 HG3 0.41 0.08 0.12 -0.04 2.03 2.59 3hpyA1 PRO 9 HD2 0.08 0.16 0.26 -0.04 3.68 4.14 3hpyA1 PRO 9 HD3 0.21 0.06 0.22 -0.04 3.65 4.09 3hpyA1 GLY 10 H -0.48 0.81 0.73 -0.55 8.43 8.95 3hpyA1 GLY 10 HA2 -0.01 0.11 0.75 -0.51 4.01 4.35 3hpyA1 GLY 10 HA3 0.00 -0.11 0.21 -0.51 4.01 3.60 3hpyA1 HIS 11 H -0.56 0.42 0.32 -0.55 8.41 8.04 3hpyA1 HIS 11 HA -0.11 0.32 0.44 -0.75 4.63 4.53 3hpyA1 HIS 11 HB2 -0.06 -0.09 -0.25 -0.04 3.26 2.83 3hpyA1 HIS 11 HB3 0.01 0.27 -0.22 -0.04 3.20 3.21 3hpyA1 HIS 11 HD2 0.10 -0.03 -0.39 -0.04 6.97 6.60 3hpyA1 HIS 11 HE1 -0.39 0.03 -0.26 -0.04 7.75 7.09 3hpyA1 ALA 12 H -0.05 0.45 0.17 -0.55 8.40 8.43 3hpyA1 ALA 12 HA -0.07 0.26 1.01 -0.75 4.34 4.78 3hpyA1 ALA 12 HB3 0.09 0.00 0.07 -0.04 1.41 1.53 3hpyA1 GLN 13 H -0.51 0.66 0.28 -0.55 8.47 8.36 3hpyA1 GLN 13 HA -0.53 0.24 1.12 -0.75 4.36 4.44 3hpyA1 GLN 13 HB2 -0.94 -0.01 -0.05 -0.04 2.15 1.10 3hpyA1 GLN 13 HB3 -1.61 -0.09 0.16 -0.04 2.02 0.44 3hpyA1 GLN 13 HG2 -0.42 -0.03 -0.29 -0.04 2.40 1.62 3hpyA1 GLN 13 HG3 -0.41 0.08 -0.19 -0.04 2.39 1.82 3hpyA1 GLN 13 HE21 0.08 0.01 -0.13 -0.04 6.97 6.89 3hpyA1 GLN 13 HE22 -0.14 -0.00 -0.15 -0.04 7.69 7.36 3hpyA1 VAL 14 H -0.48 0.69 0.36 -0.55 8.24 8.26 3hpyA1 VAL 14 HA -0.18 0.17 1.11 -0.75 4.13 4.48 3hpyA1 VAL 14 HB -0.28 -0.03 0.01 -0.04 2.12 1.79 3hpyA1 VAL 14 HG13 0.01 0.05 -0.06 -0.04 0.97 0.93 3hpyA1 VAL 14 HG23 -0.22 -0.00 -0.20 -0.04 0.95 0.48 3hpyA1 ARG 15 H -0.07 0.78 0.35 -0.55 8.46 8.97 3hpyA1 ARG 15 HA -0.06 0.25 0.80 -0.75 4.34 4.57 3hpyA1 ARG 15 HB2 -0.02 -0.10 0.07 -0.04 1.90 1.81 3hpyA1 ARG 15 HB3 -0.02 0.05 -0.06 -0.04 1.80 1.73 3hpyA1 ARG 15 HG2 -0.05 -0.00 -0.14 -0.04 1.67 1.43 3hpyA1 ARG 15 HG3 -0.06 -0.05 -0.22 -0.04 1.67 1.30 3hpyA1 ARG 15 HD2 -0.01 -0.07 -0.04 -0.04 3.22 3.06 3hpyA1 ARG 15 HD3 -0.01 -0.06 -0.13 -0.04 3.22 2.98 3hpyA1 VAL 16 H -0.01 0.45 0.13 -0.55 8.24 8.26 3hpyA1 VAL 16 HA 0.04 0.12 0.82 -0.75 4.13 4.36 3hpyA1 VAL 16 HB 0.07 -0.07 -0.12 -0.04 2.12 1.97 3hpyA1 VAL 16 HG13 0.13 0.02 -0.18 -0.04 0.97 0.89 3hpyA1 VAL 16 HG23 0.04 -0.00 -0.24 -0.04 0.95 0.70 3hpyA1 LEU 17 H 0.01 0.12 0.08 -0.55 8.37 8.04 3hpyA1 LEU 17 HA 0.00 0.35 0.53 -0.75 4.35 4.47 3hpyA1 LEU 17 HB2 -0.01 -0.05 0.05 -0.04 1.64 1.59 3hpyA1 LEU 17 HB3 -0.01 0.06 0.06 -0.04 1.64 1.71 3hpyA1 LEU 17 HG -0.01 -0.07 0.05 -0.04 1.64 1.56 3hpyA1 LEU 17 HD13 -0.02 0.02 0.05 -0.04 0.93 0.94 3hpyA1 LEU 17 HD23 -0.01 0.01 -0.21 -0.04 0.89 0.64 3hpyA1 ASN 18 H 0.02 0.08 -0.17 -0.55 8.53 7.92 3hpyA1 ASN 18 HA 0.02 0.24 0.89 -0.75 4.76 5.15 3hpyA1 ASN 18 HB2 0.00 0.14 -0.07 -0.04 2.88 2.91 3hpyA1 ASN 18 HB3 0.02 -0.04 0.10 -0.04 2.79 2.83 3hpyA1 ASN 18 HD21 0.00 0.02 0.01 -0.04 7.03 7.03 3hpyA1 ASN 18 HD22 0.00 0.10 0.01 -0.04 7.74 7.81 3hpyA1 LEU 19 H 0.03 0.30 0.00 -0.55 8.37 8.15 3hpyA1 LEU 19 HA 0.07 0.06 0.30 -0.75 4.35 4.03 3hpyA1 LEU 19 HB2 0.03 0.06 0.15 -0.04 1.64 1.85 3hpyA1 LEU 19 HB3 0.04 -0.02 0.13 -0.04 1.64 1.75 3hpyA1 LEU 19 HG 0.03 0.12 0.09 -0.04 1.64 1.84 3hpyA1 LEU 19 HD13 0.06 0.01 -0.10 -0.04 0.93 0.85 3hpyA1 LEU 19 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 3hpyA1 GLU 20 H 0.05 0.16 -0.04 -0.55 8.60 8.21 3hpyA1 GLU 20 HA 0.09 0.10 0.37 -0.75 4.29 4.10 3hpyA1 GLU 20 HB2 0.04 0.03 0.11 -0.04 2.09 2.24 3hpyA1 GLU 20 HB3 0.04 -0.01 0.06 -0.04 1.99 2.03 3hpyA1 GLU 20 HG2 0.03 0.05 -0.01 -0.04 2.34 2.37 3hpyA1 GLU 20 HG3 0.06 0.00 -0.11 -0.04 2.34 2.25 3hpyA1 GLU 21 H 0.05 0.09 -0.23 -0.55 8.60 7.97 3hpyA1 GLU 21 HA 0.07 0.09 0.46 -0.75 4.29 4.16 3hpyA1 GLU 21 HB2 -0.00 0.07 0.11 -0.04 2.09 2.22 3hpyA1 GLU 21 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 3hpyA1 GLU 21 HG2 0.03 0.04 -0.00 -0.04 2.34 2.36 3hpyA1 GLU 21 HG3 0.02 -0.02 -0.17 -0.04 2.34 2.13 3hpyA1 GLY 22 H 0.11 0.42 -0.40 -0.55 8.43 8.01 3hpyA1 GLY 22 HA2 0.17 -0.02 0.48 -0.51 4.01 4.13 3hpyA1 GLY 22 HA3 0.20 0.04 0.29 -0.51 4.01 4.03 3hpyA1 ILE 23 H 0.20 0.51 -0.01 -0.55 8.25 8.40 3hpyA1 ILE 23 HA 0.44 0.03 0.39 -0.75 4.18 4.28 3hpyA1 ILE 23 HB 0.19 0.10 0.14 -0.04 1.89 2.27 3hpyA1 ILE 23 HG12 0.24 -0.04 0.00 -0.04 1.49 1.65 3hpyA1 ILE 23 HG13 0.18 0.37 0.11 -0.04 1.21 1.83 3hpyA1 ILE 23 HG23 0.26 -0.01 -0.06 -0.04 0.93 1.09 3hpyA1 ILE 23 HD13 0.10 -0.03 -0.07 -0.04 0.88 0.83 3hpyA1 HIS 24 H 0.24 0.50 -0.12 -0.55 8.41 8.49 3hpyA1 HIS 24 HA 0.07 0.05 0.40 -0.75 4.63 4.40 3hpyA1 HIS 24 HB2 0.06 -0.01 0.09 -0.04 3.26 3.36 3hpyA1 HIS 24 HB3 0.07 0.03 0.17 -0.04 3.20 3.42 3hpyA1 HIS 24 HD2 0.03 -0.01 0.00 -0.04 6.97 6.95 3hpyA1 HIS 24 HE1 0.01 0.06 -0.05 -0.04 7.75 7.73 3hpyA1 PHE 25 H 0.26 0.49 -0.16 -0.55 8.34 8.37 3hpyA1 PHE 25 HA -0.14 0.05 0.52 -0.75 4.62 4.29 3hpyA1 PHE 25 HB2 -0.07 0.06 0.19 -0.04 3.15 3.29 3hpyA1 PHE 25 HB3 -0.28 0.04 0.24 -0.04 3.06 3.01 3hpyA1 PHE 25 HD2 -0.82 0.05 -0.05 -0.04 7.28 6.41 3hpyA1 PHE 25 HE2 -0.61 0.04 -0.07 -0.04 7.38 6.70 3hpyA1 PHE 25 HZ -0.04 0.04 -0.15 -0.04 7.32 7.13 3hpyA1 TYR 26 H 0.01 0.63 -0.02 -0.55 8.29 8.35 3hpyA1 TYR 26 HA -0.49 -0.04 0.44 -0.75 4.56 3.72 3hpyA1 TYR 26 HB2 -0.52 0.14 0.10 -0.04 3.06 2.74 3hpyA1 TYR 26 HB3 -1.05 -0.02 -0.04 -0.04 2.98 1.82 3hpyA1 TYR 26 HD2 -0.30 0.13 0.01 -0.04 7.15 6.94 3hpyA1 TYR 26 HE2 -0.20 -0.04 -0.05 -0.04 6.85 6.51 3hpyA1 ARG 27 H -0.07 0.45 -0.32 -0.55 8.46 7.96 3hpyA1 ARG 27 HA -0.02 0.31 1.04 -0.75 4.34 4.92 3hpyA1 ARG 27 HB2 0.17 0.02 0.12 -0.04 1.90 2.17 3hpyA1 ARG 27 HB3 0.37 -0.06 0.02 -0.04 1.80 2.09 3hpyA1 ARG 27 HG2 0.06 0.13 0.06 -0.04 1.67 1.89 3hpyA1 ARG 27 HG3 0.05 0.01 -0.29 -0.04 1.67 1.41 3hpyA1 ARG 27 HD2 0.18 -0.06 -0.05 -0.04 3.22 3.25 3hpyA1 ARG 27 HD3 0.10 -0.06 -0.08 -0.04 3.22 3.13 3hpyA1 ASN 28 H -0.25 0.34 -0.03 -0.55 8.53 8.04 3hpyA1 ASN 28 HA -0.11 0.17 0.77 -0.75 4.76 4.84 3hpyA1 ASN 28 HB2 -0.59 0.23 0.22 -0.04 2.88 2.70 3hpyA1 ASN 28 HB3 -0.33 -0.03 -0.03 -0.04 2.79 2.35 3hpyA1 ASN 28 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.88 3hpyA1 ASN 28 HD22 0.05 0.14 -0.23 -0.04 7.74 7.66 3hpyA1 VAL 29 H -0.50 0.35 0.21 -0.55 8.24 7.75 3hpyA1 VAL 29 HA -0.30 0.16 0.70 -0.75 4.13 3.93 3hpyA1 VAL 29 HB -1.41 -0.01 0.23 -0.04 2.12 0.89 3hpyA1 VAL 29 HG13 -0.27 0.01 -0.13 -0.04 0.97 0.54 3hpyA1 VAL 29 HG23 -0.23 0.01 0.07 -0.04 0.95 0.76 3hpyA1 LEU 30 H -0.90 0.38 0.12 -0.55 8.37 7.42 3hpyA1 LEU 30 HA -0.39 0.03 0.32 -0.75 4.35 3.55 3hpyA1 LEU 30 HB2 -0.87 -0.04 0.04 -0.04 1.64 0.72 3hpyA1 LEU 30 HB3 -0.53 0.11 0.07 -0.04 1.64 1.25 3hpyA1 LEU 30 HG -0.56 0.04 -0.16 -0.04 1.64 0.92 3hpyA1 LEU 30 HD13 -0.45 -0.00 -0.04 -0.04 0.93 0.39 3hpyA1 LEU 30 HD23 -1.23 -0.02 -0.10 -0.04 0.89 -0.50 3hpyA1 GLY 31 H -0.25 0.01 -0.76 -0.55 8.43 6.88 3hpyA1 GLY 31 HA2 0.09 0.22 0.05 -0.51 4.01 3.86 3hpyA1 GLY 31 HA3 -0.01 0.15 0.45 -0.51 4.01 4.09 3hpyA1 LEU 32 H -0.15 0.47 0.11 -0.55 8.37 8.25 3hpyA1 LEU 32 HA 0.04 0.10 0.66 -0.75 4.35 4.39 3hpyA1 LEU 32 HB2 -0.28 0.11 0.01 -0.04 1.64 1.44 3hpyA1 LEU 32 HB3 0.13 -0.06 -0.14 -0.04 1.64 1.53 3hpyA1 LEU 32 HG 0.01 -0.05 -0.30 -0.04 1.64 1.26 3hpyA1 LEU 32 HD13 -0.36 0.01 -0.24 -0.04 0.93 0.30 3hpyA1 LEU 32 HD23 -0.38 -0.03 -0.14 -0.04 0.89 0.30 3hpyA1 VAL 33 H 0.16 0.69 0.27 -0.55 8.24 8.81 3hpyA1 VAL 33 HA 0.07 0.12 0.80 -0.75 4.13 4.37 3hpyA1 VAL 33 HB 0.09 0.01 0.02 -0.04 2.12 2.20 3hpyA1 VAL 33 HG13 0.02 0.03 -0.13 -0.04 0.97 0.84 3hpyA1 VAL 33 HG23 0.12 0.01 -0.06 -0.04 0.95 0.97 3hpyA1 GLU 34 H 0.08 0.14 0.15 -0.55 8.60 8.43 3hpyA1 GLU 34 HA -0.53 0.18 0.64 -0.75 4.29 3.83 3hpyA1 GLU 34 HB2 -0.09 -0.00 0.10 -0.04 2.09 2.05 3hpyA1 GLU 34 HB3 -0.07 -0.02 0.12 -0.04 1.99 1.98 3hpyA1 GLU 34 HG2 -0.19 -0.08 -0.14 -0.04 2.34 1.89 3hpyA1 GLU 34 HG3 -0.57 0.05 0.11 -0.04 2.34 1.89 3hpyA1 THR 35 H -0.25 0.64 0.38 -0.55 8.28 8.50 3hpyA1 THR 35 HA -0.12 0.22 1.00 -0.75 4.39 4.74 3hpyA1 THR 35 HB -0.73 -0.11 0.07 -0.04 4.32 3.51 3hpyA1 THR 35 HG23 -0.16 0.07 -0.18 -0.04 1.22 0.91 3hpyA1 GLY 36 H -0.12 0.20 0.25 -0.55 8.43 8.22 3hpyA1 GLY 36 HA2 -0.02 0.06 0.32 -0.51 4.01 3.86 3hpyA1 GLY 36 HA3 -0.01 0.11 0.52 -0.51 4.01 4.12 3hpyA1 ARG 37 H 0.00 0.32 0.21 -0.55 8.46 8.43 3hpyA1 ARG 37 HA 0.14 0.33 0.92 -0.75 4.34 4.99 3hpyA1 ARG 37 HB2 0.02 -0.03 0.06 -0.04 1.90 1.91 3hpyA1 ARG 37 HB3 0.04 0.06 0.03 -0.04 1.80 1.88 3hpyA1 ARG 37 HG2 -0.01 0.07 0.01 -0.04 1.67 1.70 3hpyA1 ARG 37 HG3 -0.02 -0.10 -0.41 -0.04 1.67 1.10 3hpyA1 ARG 37 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 3hpyA1 ARG 37 HD3 0.02 0.01 -0.06 -0.04 3.22 3.15 3hpyA1 ASP 38 H 0.16 0.42 0.24 -0.55 8.40 8.67 3hpyA1 ASP 38 HA 0.02 0.29 1.04 -0.75 4.63 5.23 3hpyA1 ASP 38 HB2 0.06 -0.01 0.18 -0.04 2.71 2.90 3hpyA1 ASP 38 HB3 0.12 0.03 0.01 -0.04 2.70 2.82 3hpyA1 ASP 39 H 0.02 0.20 0.18 -0.55 8.40 8.25 3hpyA1 ASP 39 HA 0.01 0.13 0.37 -0.75 4.63 4.38 3hpyA1 ASP 39 HB2 0.01 0.02 0.07 -0.04 2.71 2.76 3hpyA1 ASP 39 HB3 0.01 0.05 0.11 -0.04 2.70 2.82 3hpyA1 GLN 40 H 0.04 -0.02 -0.36 -0.55 8.47 7.58 3hpyA1 GLN 40 HA 0.02 0.20 0.65 -0.75 4.36 4.48 3hpyA1 GLN 40 HB2 0.03 -0.09 -0.02 -0.04 2.15 2.03 3hpyA1 GLN 40 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 3hpyA1 GLN 40 HG2 0.02 0.04 -0.05 -0.04 2.40 2.37 3hpyA1 GLN 40 HG3 0.04 -0.09 0.02 -0.04 2.39 2.31 3hpyA1 GLN 40 HE21 0.03 0.03 0.00 -0.04 6.97 6.99 3hpyA1 GLN 40 HE22 0.03 0.04 0.04 -0.04 7.69 7.76 3hpyA1 GLY 41 H 0.03 0.42 -0.20 -0.55 8.43 8.14 3hpyA1 GLY 41 HA2 0.02 0.06 0.29 -0.51 4.01 3.87 3hpyA1 GLY 41 HA3 0.01 0.16 0.74 -0.51 4.01 4.41 3hpyA1 ARG 42 H 0.03 -0.08 -0.07 -0.55 8.46 7.79 3hpyA1 ARG 42 HA -0.06 0.28 0.81 -0.75 4.34 4.62 3hpyA1 ARG 42 HB2 -0.05 -0.15 0.02 -0.04 1.90 1.68 3hpyA1 ARG 42 HB3 -0.32 0.09 -0.04 -0.04 1.80 1.49 3hpyA1 ARG 42 HG2 -0.12 0.05 -0.14 -0.04 1.67 1.42 3hpyA1 ARG 42 HG3 -0.04 -0.01 -0.14 -0.04 1.67 1.45 3hpyA1 ARG 42 HD2 0.01 0.01 -0.07 -0.04 3.22 3.14 3hpyA1 ARG 42 HD3 0.04 -0.10 -0.03 -0.04 3.22 3.08 3hpyA1 VAL 43 H -0.10 0.53 0.40 -0.55 8.24 8.52 3hpyA1 VAL 43 HA 0.02 0.24 1.13 -0.75 4.13 4.77 3hpyA1 VAL 43 HB 0.08 -0.07 0.16 -0.04 2.12 2.25 3hpyA1 VAL 43 HG13 -0.39 0.02 -0.04 -0.04 0.97 0.52 3hpyA1 VAL 43 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 3hpyA1 TYR 44 H 0.10 0.66 0.35 -0.55 8.29 8.86 3hpyA1 TYR 44 HA -0.06 0.16 0.98 -0.75 4.56 4.88 3hpyA1 TYR 44 HB2 -0.10 -0.06 0.03 -0.04 3.06 2.88 3hpyA1 TYR 44 HB3 -0.08 0.11 -0.08 -0.04 2.98 2.90 3hpyA1 TYR 44 HD2 -0.00 0.11 -0.23 -0.04 7.15 6.99 3hpyA1 TYR 44 HE2 -0.03 -0.02 -0.16 -0.04 6.85 6.59 3hpyA1 PHE 45 H 0.21 0.41 0.39 -0.55 8.34 8.80 3hpyA1 PHE 45 HA 0.02 0.35 1.01 -0.75 4.62 5.25 3hpyA1 PHE 45 HB2 0.10 -0.01 0.01 -0.04 3.15 3.21 3hpyA1 PHE 45 HB3 0.04 0.01 -0.09 -0.04 3.06 2.98 3hpyA1 PHE 45 HD2 0.02 0.10 -0.41 -0.04 7.28 6.95 3hpyA1 PHE 45 HE2 0.03 -0.01 -0.15 -0.04 7.38 7.21 3hpyA1 PHE 45 HZ 0.10 -0.07 -0.04 -0.04 7.32 7.26 3hpyA1 LYS 46 H 0.19 0.58 0.29 -0.55 8.42 8.93 3hpyA1 LYS 46 HA 0.14 -0.08 0.64 -0.75 4.32 4.26 3hpyA1 LYS 46 HB2 0.06 0.02 -0.04 -0.04 1.87 1.87 3hpyA1 LYS 46 HB3 0.04 0.06 -0.35 -0.04 1.79 1.51 3hpyA1 LYS 46 HG2 0.01 0.03 -0.11 -0.04 1.46 1.34 3hpyA1 LYS 46 HG3 0.07 -0.03 -0.39 -0.04 1.46 1.07 3hpyA1 LYS 46 HD2 0.00 0.11 -0.21 -0.04 1.69 1.55 3hpyA1 LYS 46 HD3 0.01 -0.08 -0.19 -0.04 1.68 1.38 3hpyA1 LYS 46 HE2 0.07 0.01 -0.13 -0.04 2.99 2.90 3hpyA1 LYS 46 HE3 0.04 -0.03 -0.21 -0.04 2.99 2.75 3hpyA1 CYS 47 H 0.07 0.07 0.06 -0.55 8.50 8.15 3hpyA1 CYS 47 HA 0.08 0.15 0.56 -0.75 4.58 4.61 3hpyA1 CYS 47 HB2 -0.04 -0.03 -0.09 -0.04 2.97 2.76 3hpyA1 CYS 47 HB3 -0.12 0.25 -0.29 -0.04 2.97 2.77 3hpyA1 TRP 48 H 0.25 0.30 0.15 -0.55 7.97 8.12 3hpyA1 TRP 48 HA 0.03 0.07 0.29 -0.75 4.62 4.26 3hpyA1 TRP 48 HB2 0.04 -0.03 0.02 -0.04 3.23 3.22 3hpyA1 TRP 48 HB3 0.02 0.08 0.10 -0.04 3.23 3.39 3hpyA1 TRP 48 HD1 0.01 0.11 -0.02 -0.04 7.22 7.28 3hpyA1 TRP 48 HE1 0.01 0.23 -0.02 -0.04 10.20 10.37 3hpyA1 TRP 48 HE3 0.07 0.18 -0.27 -0.04 7.59 7.53 3hpyA1 TRP 48 HZ2 0.05 -0.02 0.05 -0.04 7.44 7.49 3hpyA1 TRP 48 HZ3 0.11 0.03 -0.03 -0.04 7.13 7.19 3hpyA1 TRP 48 HH2 0.18 0.16 0.14 -0.04 7.19 7.63 3hpyA1 ASP 49 H -1.28 0.11 -0.11 -0.55 8.40 6.57 3hpyA1 ASP 49 HA -0.49 0.11 0.52 -0.75 4.63 4.01 3hpyA1 ASP 49 HB2 -2.29 -0.05 0.13 -0.04 2.71 0.47 3hpyA1 ASP 49 HB3 -0.70 0.11 0.05 -0.04 2.70 2.12 3hpyA1 GLU 50 H -0.17 0.21 -0.40 -0.55 8.60 7.69 3hpyA1 GLU 50 HA -0.08 0.04 0.57 -0.75 4.29 4.07 3hpyA1 GLU 50 HB2 -0.01 0.16 0.04 -0.04 2.09 2.23 3hpyA1 GLU 50 HB3 0.00 -0.19 0.15 -0.04 1.99 1.90 3hpyA1 GLU 50 HG2 -0.04 0.01 0.12 -0.04 2.34 2.38 3hpyA1 GLU 50 HG3 -0.10 0.22 0.11 -0.04 2.34 2.53 3hpyA1 ARG 51 H 0.01 -0.01 0.17 -0.55 8.46 8.07 3hpyA1 ARG 51 HA 0.03 0.28 0.76 -0.75 4.34 4.66 3hpyA1 ARG 51 HB2 0.03 -0.00 0.06 -0.04 1.90 1.94 3hpyA1 ARG 51 HB3 0.03 -0.10 0.08 -0.04 1.80 1.77 3hpyA1 ARG 51 HG2 0.01 0.14 -0.27 -0.04 1.67 1.50 3hpyA1 ARG 51 HG3 -0.00 0.02 -0.04 -0.04 1.67 1.61 3hpyA1 ARG 51 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 3hpyA1 ARG 51 HD3 0.03 -0.06 -0.00 -0.04 3.22 3.14 3hpyA1 ASP 52 H 0.05 -0.02 0.11 -0.55 8.40 7.99 3hpyA1 ASP 52 HA 0.09 0.15 0.72 -0.75 4.63 4.83 3hpyA1 ASP 52 HB2 0.10 0.02 0.08 -0.04 2.71 2.87 3hpyA1 ASP 52 HB3 0.14 -0.02 0.02 -0.04 2.70 2.81 3hpyA1 HIS 53 H 0.18 0.52 0.22 -0.55 8.41 8.78 3hpyA1 HIS 53 HA 0.03 0.08 0.27 -0.75 4.63 4.26 3hpyA1 HIS 53 HB2 -0.00 0.04 0.08 -0.04 3.26 3.33 3hpyA1 HIS 53 HB3 0.01 -0.04 0.06 -0.04 3.20 3.18 3hpyA1 HIS 53 HD2 -0.04 0.01 -0.03 -0.04 6.97 6.87 3hpyA1 HIS 53 HE1 -0.43 -0.13 -0.29 -0.04 7.75 6.85 3hpyA1 SER 54 H 0.17 0.15 -0.19 -0.55 8.46 8.04 3hpyA1 SER 54 HA 0.08 0.25 0.49 -0.75 4.49 4.56 3hpyA1 SER 54 HB2 0.21 -0.09 0.04 -0.04 3.95 4.07 3hpyA1 SER 54 HB3 0.24 0.03 -0.40 -0.04 3.93 3.76 3hpyA1 CYS 55 H 0.17 0.46 0.46 -0.55 8.50 9.05 3hpyA1 CYS 55 HA 0.14 0.51 0.93 -0.75 4.58 5.40 3hpyA1 CYS 55 HB2 0.07 0.01 0.11 -0.04 2.97 3.13 3hpyA1 CYS 55 HB3 0.10 0.03 -0.04 -0.04 2.97 3.02 3hpyA1 TYR 56 H 0.21 0.28 0.27 -0.55 8.29 8.50 3hpyA1 TYR 56 HA -0.01 0.21 1.00 -0.75 4.56 5.01 3hpyA1 TYR 56 HB2 0.17 -0.01 -0.33 -0.04 3.06 2.86 3hpyA1 TYR 56 HB3 0.08 -0.04 0.01 -0.04 2.98 2.99 3hpyA1 TYR 56 HD2 -0.19 0.00 -0.10 -0.04 7.15 6.83 3hpyA1 TYR 56 HE2 -0.61 -0.05 -0.09 -0.04 6.85 6.06 3hpyA1 ILE 57 H -0.45 0.63 0.37 -0.55 8.25 8.24 3hpyA1 ILE 57 HA -0.19 0.33 1.28 -0.75 4.18 4.84 3hpyA1 ILE 57 HB -0.43 -0.07 0.03 -0.04 1.89 1.38 3hpyA1 ILE 57 HG12 -0.65 -0.01 -0.18 -0.04 1.49 0.61 3hpyA1 ILE 57 HG13 -0.40 0.02 -0.21 -0.04 1.21 0.58 3hpyA1 ILE 57 HG23 -0.54 0.01 -0.26 -0.04 0.93 0.10 3hpyA1 ILE 57 HD13 -0.20 -0.02 -0.31 -0.04 0.88 0.31 3hpyA1 ILE 58 H -0.13 0.56 0.38 -0.55 8.25 8.51 3hpyA1 ILE 58 HA -0.21 0.44 1.14 -0.75 4.18 4.79 3hpyA1 ILE 58 HB -0.00 -0.05 0.01 -0.04 1.89 1.81 3hpyA1 ILE 58 HG12 0.29 0.12 0.09 -0.04 1.49 1.95 3hpyA1 ILE 58 HG13 0.07 -0.09 0.07 -0.04 1.21 1.21 3hpyA1 ILE 58 HG23 -0.22 0.01 -0.22 -0.04 0.93 0.46 3hpyA1 ILE 58 HD13 0.25 -0.00 -0.14 -0.04 0.88 0.94 3hpyA1 ARG 59 H -0.10 0.52 0.29 -0.55 8.46 8.62 3hpyA1 ARG 59 HA -0.05 0.10 0.71 -0.75 4.34 4.34 3hpyA1 ARG 59 HB2 -0.10 -0.03 -0.15 -0.04 1.90 1.57 3hpyA1 ARG 59 HB3 -0.11 0.01 -0.06 -0.04 1.80 1.61 3hpyA1 ARG 59 HG2 -0.03 0.17 -0.38 -0.04 1.67 1.39 3hpyA1 ARG 59 HG3 -0.03 0.02 -0.08 -0.04 1.67 1.53 3hpyA1 ARG 59 HD2 -0.01 0.02 -0.08 -0.04 3.22 3.11 3hpyA1 ARG 59 HD3 -0.04 -0.06 -0.12 -0.04 3.22 2.97 3hpyA1 GLU 60 H -0.01 0.15 0.10 -0.55 8.60 8.30 3hpyA1 GLU 60 HA 0.00 0.29 0.51 -0.75 4.29 4.35 3hpyA1 GLU 60 HB2 0.01 -0.14 0.14 -0.04 2.09 2.07 3hpyA1 GLU 60 HB3 0.01 0.03 0.12 -0.04 1.99 2.11 3hpyA1 GLU 60 HG2 0.01 0.12 -0.11 -0.04 2.34 2.31 3hpyA1 GLU 60 HG3 0.01 -0.02 -0.09 -0.04 2.34 2.21 3hpyA1 ALA 61 H -0.00 0.52 0.26 -0.55 8.40 8.64 3hpyA1 ALA 61 HA -0.00 0.12 0.64 -0.75 4.34 4.35 3hpyA1 ALA 61 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 3hpyA1 ASP 62 H -0.00 0.14 0.14 -0.55 8.40 8.14 3hpyA1 ASP 62 HA -0.00 0.14 0.63 -0.75 4.63 4.64 3hpyA1 ASP 62 HB2 0.00 -0.01 0.11 -0.04 2.71 2.77 3hpyA1 ASP 62 HB3 -0.00 0.02 0.05 -0.04 2.70 2.72 3hpyA1 THR 63 H -0.00 0.11 -0.06 -0.55 8.28 7.77 3hpyA1 THR 63 HA -0.00 0.18 0.88 -0.75 4.39 4.69 3hpyA1 THR 63 HB 0.00 0.08 0.05 -0.04 4.32 4.42 3hpyA1 THR 63 HG23 0.00 -0.02 -0.19 -0.04 1.22 0.97 3hpyA1 ALA 64 H -0.00 0.11 0.08 -0.55 8.40 8.04 3hpyA1 ALA 64 HA 0.00 0.19 0.39 -0.75 4.34 4.17 3hpyA1 ALA 64 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 3hpyA1 GLY 65 H 0.01 0.16 0.22 -0.55 8.43 8.28 3hpyA1 GLY 65 HA2 0.01 0.01 0.34 -0.51 4.01 3.85 3hpyA1 GLY 65 HA3 0.00 0.30 0.91 -0.51 4.01 4.72 3hpyA1 ILE 66 H 0.01 0.27 0.18 -0.55 8.25 8.16 3hpyA1 ILE 66 HA -0.09 0.16 1.16 -0.75 4.18 4.65 3hpyA1 ILE 66 HB -0.02 -0.06 -0.07 -0.04 1.89 1.69 3hpyA1 ILE 66 HG12 -0.01 -0.04 -0.31 -0.04 1.49 1.09 3hpyA1 ILE 66 HG13 -0.11 0.10 -0.07 -0.04 1.21 1.09 3hpyA1 ILE 66 HG23 0.06 0.01 -0.05 -0.04 0.93 0.91 3hpyA1 ILE 66 HD13 0.07 0.00 -0.18 -0.04 0.88 0.73 3hpyA1 ASP 67 H -0.20 0.75 0.40 -0.55 8.40 8.80 3hpyA1 ASP 67 HA 0.02 0.11 0.64 -0.75 4.63 4.64 3hpyA1 ASP 67 HB2 -0.41 0.01 0.12 -0.04 2.71 2.38 3hpyA1 ASP 67 HB3 0.09 -0.03 -0.02 -0.04 2.70 2.70 3hpyA1 PHE 68 H -0.40 0.23 0.23 -0.55 8.34 7.86 3hpyA1 PHE 68 HA 0.08 0.17 0.53 -0.75 4.62 4.64 3hpyA1 PHE 68 HB2 0.05 0.04 -0.12 -0.04 3.15 3.08 3hpyA1 PHE 68 HB3 0.02 0.17 -0.16 -0.04 3.06 3.05 3hpyA1 PHE 68 HD2 0.05 0.05 -0.44 -0.04 7.28 6.90 3hpyA1 PHE 68 HE2 -0.21 0.01 -0.21 -0.04 7.38 6.93 3hpyA1 PHE 68 HZ -0.18 -0.00 -0.18 -0.04 7.32 6.92 3hpyA1 PHE 69 H 0.33 0.67 0.32 -0.55 8.34 9.11 3hpyA1 PHE 69 HA 0.02 0.22 1.10 -0.75 4.62 5.21 3hpyA1 PHE 69 HB2 -0.04 -0.06 -0.03 -0.04 3.15 2.98 3hpyA1 PHE 69 HB3 0.00 -0.01 0.14 -0.04 3.06 3.15 3hpyA1 PHE 69 HD2 -0.26 -0.05 -0.07 -0.04 7.28 6.85 3hpyA1 PHE 69 HE2 -0.36 0.03 -0.10 -0.04 7.38 6.91 3hpyA1 PHE 69 HZ -0.18 0.04 -0.15 -0.04 7.32 6.99 3hpyA1 GLY 70 H -0.45 0.81 0.39 -0.55 8.43 8.63 3hpyA1 GLY 70 HA2 -0.02 0.24 1.19 -0.51 4.01 4.91 3hpyA1 GLY 70 HA3 -0.28 -0.02 0.23 -0.51 4.01 3.42 3hpyA1 PHE 71 H 0.19 0.78 0.44 -0.55 8.34 9.20 3hpyA1 PHE 71 HA -0.11 0.08 1.14 -0.75 4.62 4.98 3hpyA1 PHE 71 HB2 0.10 -0.02 0.13 -0.04 3.15 3.32 3hpyA1 PHE 71 HB3 0.06 0.08 -0.02 -0.04 3.06 3.14 3hpyA1 PHE 71 HD2 0.20 0.05 -0.25 -0.04 7.28 7.24 3hpyA1 PHE 71 HE2 0.46 0.03 -0.14 -0.04 7.38 7.69 3hpyA1 PHE 71 HZ 0.41 -0.03 -0.16 -0.04 7.32 7.51 3hpyA1 LYS 72 H -0.14 0.47 0.26 -0.55 8.42 8.45 3hpyA1 LYS 72 HA -1.05 0.20 0.80 -0.75 4.32 3.52 3hpyA1 LYS 72 HB2 -0.53 -0.02 0.03 -0.04 1.87 1.31 3hpyA1 LYS 72 HB3 -0.19 -0.02 0.11 -0.04 1.79 1.64 3hpyA1 LYS 72 HG2 -0.20 0.20 -0.10 -0.04 1.46 1.33 3hpyA1 LYS 72 HG3 -0.44 -0.10 -0.12 -0.04 1.46 0.75 3hpyA1 LYS 72 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.55 3hpyA1 LYS 72 HD3 -0.05 0.00 -0.07 -0.04 1.68 1.52 3hpyA1 LYS 72 HE2 0.12 -0.11 -0.18 -0.04 2.99 2.78 3hpyA1 LYS 72 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.95 3hpyA1 VAL 73 H -0.21 0.69 0.44 -0.55 8.24 8.61 3hpyA1 VAL 73 HA -0.04 0.18 1.09 -0.75 4.13 4.61 3hpyA1 VAL 73 HB -0.01 -0.01 -0.02 -0.04 2.12 2.03 3hpyA1 VAL 73 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 3hpyA1 VAL 73 HG23 -0.01 -0.01 -0.30 -0.04 0.95 0.58 3hpyA1 LEU 74 H -0.02 0.57 0.20 -0.55 8.37 8.57 3hpyA1 LEU 74 HA -0.01 0.11 0.32 -0.75 4.35 4.01 3hpyA1 LEU 74 HB2 -0.01 0.08 0.13 -0.04 1.64 1.81 3hpyA1 LEU 74 HB3 -0.00 -0.19 0.19 -0.04 1.64 1.60 3hpyA1 LEU 74 HG 0.00 -0.07 -0.15 -0.04 1.64 1.38 3hpyA1 LEU 74 HD13 0.00 0.05 0.06 -0.04 0.93 1.00 3hpyA1 LEU 74 HD23 0.00 -0.02 0.07 -0.04 0.89 0.90 3hpyA1 ASP 75 H -0.00 0.08 -0.01 -0.55 8.40 7.92 3hpyA1 ASP 75 HA 0.01 0.29 0.62 -0.75 4.63 4.79 3hpyA1 ASP 75 HB2 0.01 -0.14 0.17 -0.04 2.71 2.71 3hpyA1 ASP 75 HB3 0.01 0.28 -0.01 -0.04 2.70 2.94 3hpyA1 LYS 76 H 0.02 0.26 0.16 -0.55 8.42 8.30 3hpyA1 LYS 76 HA 0.03 0.06 0.37 -0.75 4.32 4.02 3hpyA1 LYS 76 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 3hpyA1 LYS 76 HB3 0.02 0.05 0.03 -0.04 1.79 1.85 3hpyA1 LYS 76 HG2 0.03 -0.00 0.04 -0.04 1.46 1.49 3hpyA1 LYS 76 HG3 0.03 0.00 0.08 -0.04 1.46 1.53 3hpyA1 LYS 76 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 3hpyA1 LYS 76 HD3 0.02 0.02 0.05 -0.04 1.68 1.72 3hpyA1 LYS 76 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 3hpyA1 LYS 76 HE3 0.02 -0.03 0.02 -0.04 2.99 2.97 3hpyA1 ALA 77 H 0.01 0.12 -0.14 -0.55 8.40 7.85 3hpyA1 ALA 77 HA 0.01 0.10 0.39 -0.75 4.34 4.09 3hpyA1 ALA 77 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 3hpyA1 THR 78 H 0.01 0.05 -0.26 -0.55 8.28 7.53 3hpyA1 THR 78 HA 0.00 0.09 0.35 -0.75 4.39 4.08 3hpyA1 THR 78 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 3hpyA1 THR 78 HG23 0.00 0.03 -0.02 -0.04 1.22 1.19 3hpyA1 LEU 79 H 0.01 0.43 -0.25 -0.55 8.37 8.02 3hpyA1 LEU 79 HA 0.02 0.03 0.30 -0.75 4.35 3.96 3hpyA1 LEU 79 HB2 0.03 -0.03 -0.06 -0.04 1.64 1.55 3hpyA1 LEU 79 HB3 0.03 0.14 0.14 -0.04 1.64 1.90 3hpyA1 LEU 79 HG 0.04 0.01 -0.27 -0.04 1.64 1.38 3hpyA1 LEU 79 HD13 0.07 -0.01 -0.21 -0.04 0.93 0.75 3hpyA1 LEU 79 HD23 0.06 -0.03 -0.07 -0.04 0.89 0.81 3hpyA1 GLU 80 H 0.01 0.57 -0.08 -0.55 8.60 8.55 3hpyA1 GLU 80 HA 0.01 -0.01 0.35 -0.75 4.29 3.88 3hpyA1 GLU 80 HB2 0.01 0.13 0.16 -0.04 2.09 2.34 3hpyA1 GLU 80 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 3hpyA1 GLU 80 HG2 0.01 0.19 0.07 -0.04 2.34 2.58 3hpyA1 GLU 80 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 3hpyA1 LYS 81 H 0.00 0.50 -0.16 -0.55 8.42 8.21 3hpyA1 LYS 81 HA -0.01 -0.00 0.41 -0.75 4.32 3.97 3hpyA1 LYS 81 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.87 3hpyA1 LYS 81 HB3 -0.00 0.08 0.17 -0.04 1.79 1.99 3hpyA1 LYS 81 HG2 -0.01 0.04 -0.11 -0.04 1.46 1.34 3hpyA1 LYS 81 HG3 -0.01 -0.04 -0.09 -0.04 1.46 1.28 3hpyA1 LYS 81 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 3hpyA1 LYS 81 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 3hpyA1 LYS 81 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3hpyA1 LYS 81 HE3 -0.00 0.05 -0.02 -0.04 2.99 2.97 3hpyA1 LEU 82 H -0.01 0.62 -0.09 -0.55 8.37 8.36 3hpyA1 LEU 82 HA -0.04 0.08 0.41 -0.75 4.35 4.04 3hpyA1 LEU 82 HB2 -0.00 0.08 0.15 -0.04 1.64 1.84 3hpyA1 LEU 82 HB3 -0.03 -0.04 -0.10 -0.04 1.64 1.43 3hpyA1 LEU 82 HG 0.01 -0.06 -0.07 -0.04 1.64 1.48 3hpyA1 LEU 82 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.83 3hpyA1 LEU 82 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 3hpyA1 ASP 83 H -0.01 0.57 -0.13 -0.55 8.40 8.28 3hpyA1 ASP 83 HA -0.06 0.00 0.33 -0.75 4.63 4.15 3hpyA1 ASP 83 HB2 0.01 0.01 0.07 -0.04 2.71 2.75 3hpyA1 ASP 83 HB3 -0.00 0.12 0.12 -0.04 2.70 2.89 3hpyA1 ALA 84 H -0.02 0.53 -0.12 -0.55 8.40 8.25 3hpyA1 ALA 84 HA -0.02 -0.01 0.42 -0.75 4.34 3.97 3hpyA1 ALA 84 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 3hpyA1 ASP 85 H -0.03 0.62 -0.10 -0.55 8.40 8.35 3hpyA1 ASP 85 HA -0.01 -0.02 0.42 -0.75 4.63 4.26 3hpyA1 ASP 85 HB2 -0.06 0.10 0.13 -0.04 2.71 2.84 3hpyA1 ASP 85 HB3 -0.04 -0.01 0.06 -0.04 2.70 2.67 3hpyA1 LEU 86 H -0.11 0.62 -0.21 -0.55 8.37 8.12 3hpyA1 LEU 86 HA -0.21 -0.00 0.42 -0.75 4.35 3.81 3hpyA1 LEU 86 HB2 -0.20 0.14 0.11 -0.04 1.64 1.64 3hpyA1 LEU 86 HB3 -0.38 -0.08 -0.13 -0.04 1.64 1.01 3hpyA1 LEU 86 HG -0.30 0.13 -0.06 -0.04 1.64 1.36 3hpyA1 LEU 86 HD13 -0.42 -0.04 -0.23 -0.04 0.93 0.20 3hpyA1 LEU 86 HD23 -0.84 -0.02 -0.10 -0.04 0.89 -0.12 3hpyA1 GLN 87 H -0.06 0.52 -0.14 -0.55 8.47 8.24 3hpyA1 GLN 87 HA -0.02 0.33 0.58 -0.75 4.36 4.50 3hpyA1 GLN 87 HB2 -0.02 0.08 0.22 -0.04 2.15 2.39 3hpyA1 GLN 87 HB3 -0.01 -0.06 0.06 -0.04 2.02 1.97 3hpyA1 GLN 87 HG2 -0.02 0.03 0.05 -0.04 2.40 2.42 3hpyA1 GLN 87 HG3 -0.04 0.21 0.06 -0.04 2.39 2.58 3hpyA1 GLN 87 HE21 -0.00 -0.07 -0.07 -0.04 6.97 6.79 3hpyA1 GLN 87 HE22 -0.02 0.06 -0.26 -0.04 7.69 7.44 3hpyA1 ALA 88 H -0.01 0.65 0.04 -0.55 8.40 8.54 3hpyA1 ALA 88 HA -0.00 -0.02 0.34 -0.75 4.34 3.90 3hpyA1 ALA 88 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 3hpyA1 TYR 89 H 0.09 0.39 -0.50 -0.55 8.29 7.73 3hpyA1 TYR 89 HA -0.04 -0.01 0.41 -0.75 4.56 4.15 3hpyA1 TYR 89 HB2 -0.08 0.12 0.13 -0.04 3.06 3.19 3hpyA1 TYR 89 HB3 -0.10 0.09 0.09 -0.04 2.98 3.02 3hpyA1 TYR 89 HD2 -0.06 0.02 -0.11 -0.04 7.15 6.96 3hpyA1 TYR 89 HE2 -0.03 -0.03 -0.06 -0.04 6.85 6.69 3hpyA1 GLY 90 H 0.04 0.43 -0.28 -0.55 8.43 8.07 3hpyA1 GLY 90 HA2 -0.03 0.01 0.27 -0.51 4.01 3.75 3hpyA1 GLY 90 HA3 -0.07 0.11 0.93 -0.51 4.01 4.46 3hpyA1 LEU 91 H 0.05 0.40 0.19 -0.55 8.37 8.46 3hpyA1 LEU 91 HA 0.04 0.10 0.75 -0.75 4.35 4.49 3hpyA1 LEU 91 HB2 -0.11 0.07 -0.07 -0.04 1.64 1.50 3hpyA1 LEU 91 HB3 -0.01 0.00 -0.01 -0.04 1.64 1.58 3hpyA1 LEU 91 HG 0.15 0.01 -0.10 -0.04 1.64 1.66 3hpyA1 LEU 91 HD13 -0.23 -0.02 -0.07 -0.04 0.93 0.57 3hpyA1 LEU 91 HD23 0.11 0.02 -0.04 -0.04 0.89 0.94 3hpyA1 THR 92 H 0.05 0.14 0.19 -0.55 8.28 8.10 3hpyA1 THR 92 HA 0.02 0.16 0.84 -0.75 4.39 4.66 3hpyA1 THR 92 HB 0.03 0.02 -0.02 -0.04 4.32 4.32 3hpyA1 THR 92 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 3hpyA1 THR 93 H 0.02 0.19 0.17 -0.55 8.28 8.11 3hpyA1 THR 93 HA 0.11 0.36 1.06 -0.75 4.39 5.17 3hpyA1 THR 93 HB 0.05 -0.03 -0.05 -0.04 4.32 4.25 3hpyA1 THR 93 HG23 -0.07 0.03 -0.31 -0.04 1.22 0.83 3hpyA1 THR 94 H 0.08 0.76 0.36 -0.55 8.28 8.93 3hpyA1 THR 94 HA 0.03 0.15 0.97 -0.75 4.39 4.78 3hpyA1 THR 94 HB 0.03 -0.02 0.08 -0.04 4.32 4.37 3hpyA1 THR 94 HG23 0.01 0.00 -0.16 -0.04 1.22 1.03 3hpyA1 ARG 95 H 0.02 0.16 0.13 -0.55 8.46 8.22 3hpyA1 ARG 95 HA 0.02 0.31 1.04 -0.75 4.34 4.96 3hpyA1 ARG 95 HB2 0.02 -0.02 0.05 -0.04 1.90 1.91 3hpyA1 ARG 95 HB3 0.01 -0.02 0.10 -0.04 1.80 1.85 3hpyA1 ARG 95 HG2 0.02 -0.07 -0.11 -0.04 1.67 1.47 3hpyA1 ARG 95 HG3 0.02 0.15 -0.10 -0.04 1.67 1.70 3hpyA1 ARG 95 HD2 0.04 0.02 -0.25 -0.04 3.22 2.99 3hpyA1 ARG 95 HD3 0.03 -0.01 -0.11 -0.04 3.22 3.08 3hpyA1 ILE 96 H 0.00 0.72 0.41 -0.55 8.25 8.83 3hpyA1 ILE 96 HA -0.02 0.16 0.71 -0.75 4.18 4.28 3hpyA1 ILE 96 HB -0.05 -0.07 0.14 -0.04 1.89 1.86 3hpyA1 ILE 96 HG12 -0.13 -0.02 -0.08 -0.04 1.49 1.22 3hpyA1 ILE 96 HG13 -0.05 0.02 -0.09 -0.04 1.21 1.05 3hpyA1 ILE 96 HG23 -0.06 0.04 -0.14 -0.04 0.93 0.73 3hpyA1 ILE 96 HD13 -0.05 -0.03 -0.14 -0.04 0.88 0.62 3hpyA1 PRO 97 HA -0.00 -0.01 0.51 -0.51 4.44 4.43 3hpyA1 PRO 97 HB2 -0.01 0.13 0.03 -0.04 2.28 2.39 3hpyA1 PRO 97 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 3hpyA1 PRO 97 HG2 -0.01 -0.01 0.03 -0.04 2.03 2.00 3hpyA1 PRO 97 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 3hpyA1 PRO 97 HD2 -0.02 0.07 0.22 -0.04 3.68 3.91 3hpyA1 PRO 97 HD3 -0.01 0.24 0.24 -0.04 3.65 4.08 3hpyA1 ALA 98 H -0.00 0.05 0.16 -0.55 8.40 8.06 3hpyA1 ALA 98 HA -0.01 0.29 0.16 -0.75 4.34 4.02 3hpyA1 ALA 98 HB3 -0.01 -0.04 0.12 -0.04 1.41 1.44 3hpyA1 GLY 99 H -0.04 0.79 0.25 -0.55 8.43 8.88 3hpyA1 GLY 99 HA2 -0.06 -0.05 0.27 -0.51 4.01 3.66 3hpyA1 GLY 99 HA3 -0.03 0.11 0.48 -0.51 4.01 4.05 3hpyA1 GLU 100 H -0.02 0.45 -0.66 -0.55 8.60 7.82 3hpyA1 GLU 100 HA -0.01 -0.00 0.25 -0.75 4.29 3.78 3hpyA1 GLU 100 HB2 -0.02 0.14 0.00 -0.04 2.09 2.17 3hpyA1 GLU 100 HB3 -0.03 -0.00 -0.10 -0.04 1.99 1.82 3hpyA1 GLU 100 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.29 3hpyA1 GLU 100 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 3hpyA1 MET 101 H -0.03 0.15 -0.46 -0.55 8.47 7.59 3hpyA1 MET 101 HA 0.11 0.09 0.68 -0.75 4.52 4.64 3hpyA1 MET 101 HB2 -0.03 0.01 -0.09 -0.04 2.15 2.00 3hpyA1 MET 101 HB3 0.05 0.09 -0.19 -0.04 2.03 1.94 3hpyA1 MET 101 HG2 0.15 -0.03 -0.10 -0.04 2.63 2.61 3hpyA1 MET 101 HG3 0.04 0.02 -0.26 -0.04 2.56 2.31 3hpyA1 MET 101 HE3 -0.19 0.00 -0.22 -0.04 2.10 1.65 3hpyA1 LEU 102 H -0.10 0.08 -0.03 -0.55 8.37 7.78 3hpyA1 LEU 102 HA -0.22 0.02 0.35 -0.75 4.35 3.75 3hpyA1 LEU 102 HB2 -1.17 -0.01 -0.04 -0.04 1.64 0.38 3hpyA1 LEU 102 HB3 -0.52 0.07 -0.09 -0.04 1.64 1.06 3hpyA1 LEU 102 HG -0.23 -0.06 -0.03 -0.04 1.64 1.28 3hpyA1 LEU 102 HD13 -0.41 0.04 -0.34 -0.04 0.93 0.18 3hpyA1 LEU 102 HD23 -0.15 0.02 0.01 -0.04 0.89 0.73 3hpyA1 GLU 103 H -0.23 0.11 0.17 -0.55 8.60 8.10 3hpyA1 GLU 103 HA -0.18 -0.00 0.32 -0.75 4.29 3.68 3hpyA1 GLU 103 HB2 -0.64 0.18 -0.17 -0.04 2.09 1.41 3hpyA1 GLU 103 HB3 -0.27 -0.13 0.23 -0.04 1.99 1.78 3hpyA1 GLU 103 HG2 -0.66 -0.07 -0.16 -0.04 2.34 1.41 3hpyA1 GLU 103 HG3 -0.84 0.09 -0.06 -0.04 2.34 1.49 3hpyA1 THR 104 H -0.11 0.46 -0.33 -0.55 8.28 7.76 3hpyA1 THR 104 HA -0.06 0.17 1.18 -0.75 4.39 4.93 3hpyA1 THR 104 HB -0.08 -0.06 -0.02 -0.04 4.32 4.11 3hpyA1 THR 104 HG23 -0.22 0.09 -0.11 -0.04 1.22 0.94 3hpyA1 GLY 105 H 0.01 0.69 0.21 -0.55 8.43 8.79 3hpyA1 GLY 105 HA2 0.01 -0.02 0.48 -0.51 4.01 3.97 3hpyA1 GLY 105 HA3 0.05 -0.06 0.42 -0.51 4.01 3.91 3hpyA1 GLU 106 H 0.03 -0.00 0.18 -0.55 8.60 8.26 3hpyA1 GLU 106 HA 0.01 0.23 0.19 -0.75 4.29 3.97 3hpyA1 GLU 106 HB2 0.02 0.21 0.08 -0.04 2.09 2.35 3hpyA1 GLU 106 HB3 0.02 -0.18 0.18 -0.04 1.99 1.97 3hpyA1 GLU 106 HG2 0.04 -0.14 0.07 -0.04 2.34 2.28 3hpyA1 GLU 106 HG3 0.04 0.05 -0.27 -0.04 2.34 2.12 3hpyA1 ARG 107 H 0.01 0.61 0.33 -0.55 8.46 8.86 3hpyA1 ARG 107 HA 0.11 0.26 1.11 -0.75 4.34 5.06 3hpyA1 ARG 107 HB2 -0.02 -0.06 -0.03 -0.04 1.90 1.75 3hpyA1 ARG 107 HB3 0.07 -0.01 -0.11 -0.04 1.80 1.71 3hpyA1 ARG 107 HG2 0.13 -0.04 -0.27 -0.04 1.67 1.44 3hpyA1 ARG 107 HG3 0.02 0.16 -0.63 -0.04 1.67 1.18 3hpyA1 ARG 107 HD2 -0.03 -0.04 -0.22 -0.04 3.22 2.89 3hpyA1 ARG 107 HD3 0.00 -0.02 -0.24 -0.04 3.22 2.92 3hpyA1 VAL 108 H 0.12 0.72 0.37 -0.55 8.24 8.90 3hpyA1 VAL 108 HA 0.07 0.13 0.79 -0.75 4.13 4.37 3hpyA1 VAL 108 HB 0.13 -0.04 0.21 -0.04 2.12 2.37 3hpyA1 VAL 108 HG13 0.10 0.00 -0.16 -0.04 0.97 0.87 3hpyA1 VAL 108 HG23 0.05 0.00 -0.09 -0.04 0.95 0.88 3hpyA1 ARG 109 H 0.08 0.65 0.36 -0.55 8.46 9.00 3hpyA1 ARG 109 HA 0.07 0.37 1.27 -0.75 4.34 5.30 3hpyA1 ARG 109 HB2 -0.07 -0.08 -0.07 -0.04 1.90 1.64 3hpyA1 ARG 109 HB3 0.00 0.02 0.11 -0.04 1.80 1.90 3hpyA1 ARG 109 HG2 -0.00 0.00 -0.25 -0.04 1.67 1.38 3hpyA1 ARG 109 HG3 -0.08 0.06 -0.07 -0.04 1.67 1.54 3hpyA1 ARG 109 HD2 -0.04 -0.03 -0.12 -0.04 3.22 2.99 3hpyA1 ARG 109 HD3 -0.03 0.02 -0.12 -0.04 3.22 3.04 3hpyA1 PHE 110 H -0.18 0.69 0.42 -0.55 8.34 8.71 3hpyA1 PHE 110 HA 0.02 0.12 0.67 -0.75 4.62 4.69 3hpyA1 PHE 110 HB2 0.01 0.05 0.09 -0.04 3.15 3.26 3hpyA1 PHE 110 HB3 0.01 0.04 -0.12 -0.04 3.06 2.96 3hpyA1 PHE 110 HD2 0.00 0.01 -0.38 -0.04 7.28 6.87 3hpyA1 PHE 110 HE2 -0.09 -0.03 -0.21 -0.04 7.38 7.01 3hpyA1 PHE 110 HZ -0.25 -0.01 -0.16 -0.04 7.32 6.86 3hpyA1 GLU 111 H 0.20 0.23 0.19 -0.55 8.60 8.67 3hpyA1 GLU 111 HA 0.04 0.23 0.93 -0.75 4.29 4.73 3hpyA1 GLU 111 HB2 0.06 -0.04 -0.01 -0.04 2.09 2.07 3hpyA1 GLU 111 HB3 0.09 -0.03 0.10 -0.04 1.99 2.10 3hpyA1 GLU 111 HG2 0.06 0.16 -0.20 -0.04 2.34 2.32 3hpyA1 GLU 111 HG3 0.05 0.10 -0.21 -0.04 2.34 2.24 3hpyA1 LEU 112 H 0.10 0.71 0.23 -0.55 8.37 8.87 3hpyA1 LEU 112 HA 0.17 0.19 0.58 -0.75 4.35 4.53 3hpyA1 LEU 112 HB2 0.21 -0.12 0.08 -0.04 1.64 1.77 3hpyA1 LEU 112 HB3 0.10 -0.05 0.09 -0.04 1.64 1.75 3hpyA1 LEU 112 HG 0.12 0.07 -0.06 -0.04 1.64 1.73 3hpyA1 LEU 112 HD13 0.37 -0.02 -0.09 -0.04 0.93 1.14 3hpyA1 LEU 112 HD23 0.18 0.01 -0.05 -0.04 0.89 0.99 3hpyA1 PRO 113 HA 0.05 0.13 0.39 -0.51 4.44 4.50 3hpyA1 PRO 113 HB2 0.03 0.09 0.01 -0.04 2.28 2.36 3hpyA1 PRO 113 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 3hpyA1 PRO 113 HG2 0.05 -0.00 -0.06 -0.04 2.03 1.97 3hpyA1 PRO 113 HG3 0.07 0.11 0.04 -0.04 2.03 2.21 3hpyA1 PRO 113 HD2 0.03 0.04 0.10 -0.04 3.68 3.81 3hpyA1 PRO 113 HD3 0.09 0.19 0.19 -0.04 3.65 4.08 3hpyA1 SER 114 H 0.10 -0.02 -0.51 -0.55 8.46 7.49 3hpyA1 SER 114 HA 0.09 0.35 0.68 -0.75 4.49 4.86 3hpyA1 SER 114 HB2 0.43 -0.04 0.04 -0.04 3.95 4.34 3hpyA1 SER 114 HB3 0.14 0.09 -0.13 -0.04 3.93 3.99 3hpyA1 GLY 115 H 0.06 0.63 -0.35 -0.55 8.43 8.22 3hpyA1 GLY 115 HA2 -0.01 0.09 0.28 -0.51 4.01 3.86 3hpyA1 GLY 115 HA3 -0.10 0.06 0.64 -0.51 4.01 4.09 3hpyA1 HIS 116 H 0.09 -0.03 -0.31 -0.55 8.41 7.61 3hpyA1 HIS 116 HA 0.08 0.20 0.57 -0.75 4.63 4.73 3hpyA1 HIS 116 HB2 0.19 -0.07 -0.08 -0.04 3.26 3.26 3hpyA1 HIS 116 HB3 0.10 0.06 -0.03 -0.04 3.20 3.29 3hpyA1 HIS 116 HD2 0.03 0.10 -0.25 -0.04 6.97 6.80 3hpyA1 HIS 116 HE1 0.20 0.03 -0.50 -0.04 7.75 7.44 3hpyA1 LEU 117 H 0.16 0.23 0.20 -0.55 8.37 8.42 3hpyA1 LEU 117 HA -0.00 0.25 0.95 -0.75 4.35 4.80 3hpyA1 LEU 117 HB2 0.18 0.11 0.32 -0.04 1.64 2.21 3hpyA1 LEU 117 HB3 0.05 -0.03 0.02 -0.04 1.64 1.64 3hpyA1 LEU 117 HG 0.08 0.04 0.05 -0.04 1.64 1.77 3hpyA1 LEU 117 HD13 0.09 0.04 0.02 -0.04 0.93 1.04 3hpyA1 LEU 117 HD23 0.04 -0.02 -0.14 -0.04 0.89 0.73 3hpyA1 ILE 118 H -0.40 0.74 0.44 -0.55 8.25 8.47 3hpyA1 ILE 118 HA 0.07 0.33 1.14 -0.75 4.18 4.97 3hpyA1 ILE 118 HB -1.41 -0.03 0.04 -0.04 1.89 0.45 3hpyA1 ILE 118 HG12 -0.04 -0.02 -0.24 -0.04 1.49 1.15 3hpyA1 ILE 118 HG13 0.20 -0.03 -0.11 -0.04 1.21 1.24 3hpyA1 ILE 118 HG23 0.25 0.02 -0.04 -0.04 0.93 1.12 3hpyA1 ILE 118 HD13 0.37 0.03 -0.16 -0.04 0.88 1.08 3hpyA1 GLU 119 H 0.11 0.53 0.42 -0.55 8.60 9.12 3hpyA1 GLU 119 HA 0.07 0.44 1.14 -0.75 4.29 5.18 3hpyA1 GLU 119 HB2 0.12 -0.12 -0.12 -0.04 2.09 1.93 3hpyA1 GLU 119 HB3 0.06 -0.00 -0.13 -0.04 1.99 1.88 3hpyA1 GLU 119 HG2 -0.14 0.06 -0.36 -0.04 2.34 1.86 3hpyA1 GLU 119 HG3 0.03 -0.02 -0.42 -0.04 2.34 1.88 3hpyA1 LEU 120 H 0.18 0.50 0.36 -0.55 8.37 8.87 3hpyA1 LEU 120 HA 0.19 0.33 1.03 -0.75 4.35 5.15 3hpyA1 LEU 120 HB2 0.18 0.00 0.14 -0.04 1.64 1.93 3hpyA1 LEU 120 HB3 0.11 -0.05 -0.00 -0.04 1.64 1.65 3hpyA1 LEU 120 HG 0.11 -0.00 -0.05 -0.04 1.64 1.66 3hpyA1 LEU 120 HD13 0.29 0.00 -0.17 -0.04 0.93 1.02 3hpyA1 LEU 120 HD23 0.13 0.00 -0.14 -0.04 0.89 0.85 3hpyA1 TYR 121 H -0.06 0.66 0.40 -0.55 8.29 8.74 3hpyA1 TYR 121 HA 0.04 0.15 0.72 -0.75 4.56 4.72 3hpyA1 TYR 121 HB2 0.05 -0.05 0.07 -0.04 3.06 3.08 3hpyA1 TYR 121 HB3 0.05 0.05 -0.19 -0.04 2.98 2.86 3hpyA1 TYR 121 HD2 -0.01 -0.09 -0.41 -0.04 7.15 6.60 3hpyA1 TYR 121 HE2 -0.23 -0.04 -0.37 -0.04 6.85 6.16 3hpyA1 ALA 122 H 0.17 0.11 0.19 -0.55 8.40 8.33 3hpyA1 ALA 122 HA -0.06 0.33 0.95 -0.75 4.34 4.81 3hpyA1 ALA 122 HB3 0.03 -0.02 -0.21 -0.04 1.41 1.17 3hpyA1 GLU 123 H 0.27 0.03 0.14 -0.55 8.60 8.49 3hpyA1 GLU 123 HA 0.12 0.30 1.12 -0.75 4.29 5.08 3hpyA1 GLU 123 HB2 0.09 -0.10 0.17 -0.04 2.09 2.22 3hpyA1 GLU 123 HB3 0.07 -0.02 -0.03 -0.04 1.99 1.97 3hpyA1 GLU 123 HG2 0.04 0.01 -0.02 -0.04 2.34 2.33 3hpyA1 GLU 123 HG3 0.05 0.12 0.03 -0.04 2.34 2.50 3hpyA1 LYS 124 H 0.12 0.35 0.14 -0.55 8.42 8.48 3hpyA1 LYS 124 HA 0.06 0.23 0.83 -0.75 4.32 4.68 3hpyA1 LYS 124 HB2 0.34 0.04 -0.20 -0.04 1.87 2.01 3hpyA1 LYS 124 HB3 0.27 -0.01 -0.03 -0.04 1.79 1.98 3hpyA1 LYS 124 HG2 0.19 -0.02 -0.03 -0.04 1.46 1.56 3hpyA1 LYS 124 HG3 0.13 0.08 -0.07 -0.04 1.46 1.56 3hpyA1 LYS 124 HD2 0.15 -0.09 -0.04 -0.04 1.69 1.67 3hpyA1 LYS 124 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 3hpyA1 LYS 124 HE2 -0.33 -0.06 -0.13 -0.04 2.99 2.42 3hpyA1 LYS 124 HE3 0.26 0.07 -0.05 -0.04 2.99 3.22 3hpyA1 THR 125 H 0.00 0.53 0.28 -0.55 8.28 8.55 3hpyA1 THR 125 HA 0.03 -0.00 0.45 -0.75 4.39 4.11 3hpyA1 THR 125 HB -0.03 -0.02 0.10 -0.04 4.32 4.33 3hpyA1 THR 125 HG23 -0.00 0.04 -0.04 -0.04 1.22 1.17 3hpyA1 CYS 126 H 0.04 0.11 0.24 -0.55 8.50 8.35 3hpyA1 CYS 126 HA 0.07 0.14 0.78 -0.75 4.58 4.81 3hpyA1 CYS 126 HB2 0.05 0.02 0.10 -0.04 2.97 3.09 3hpyA1 CYS 126 HB3 0.04 -0.05 0.22 -0.04 2.97 3.14 3hpyA1 VAL 127 H 0.07 0.58 0.30 -0.55 8.24 8.64 3hpyA1 VAL 127 HA 0.05 0.12 0.93 -0.75 4.13 4.48 3hpyA1 VAL 127 HB 0.06 -0.03 0.05 -0.04 2.12 2.16 3hpyA1 VAL 127 HG13 0.15 -0.02 -0.15 -0.04 0.97 0.90 3hpyA1 VAL 127 HG23 0.05 0.08 -0.26 -0.04 0.95 0.78 3hpyA1 GLY 128 H 0.05 0.29 0.19 -0.55 8.43 8.41 3hpyA1 GLY 128 HA2 0.05 -0.02 0.37 -0.51 4.01 3.90 3hpyA1 GLY 128 HA3 0.05 0.08 0.68 -0.51 4.01 4.31 3hpyA1 ASN 129 H 0.08 0.06 0.15 -0.55 8.53 8.27 3hpyA1 ASN 129 HA 0.12 0.51 0.95 -0.75 4.76 5.58 3hpyA1 ASN 129 HB2 0.13 0.05 0.30 -0.04 2.88 3.32 3hpyA1 ASN 129 HB3 0.03 0.14 -0.13 -0.04 2.79 2.79 3hpyA1 ASN 129 HD21 0.14 -0.01 -0.03 -0.04 7.03 7.08 3hpyA1 ASN 129 HD22 0.06 0.08 0.05 -0.04 7.74 7.89 3hpyA1 GLY 130 H 0.09 0.11 -0.23 -0.55 8.43 7.85 3hpyA1 GLY 130 HA2 0.07 0.01 0.24 -0.51 4.01 3.82 3hpyA1 GLY 130 HA3 0.11 0.10 0.47 -0.51 4.01 4.18 3hpyA1 ILE 131 H 0.11 0.05 -0.31 -0.55 8.25 7.54 3hpyA1 ILE 131 HA 0.05 0.14 0.93 -0.75 4.18 4.55 3hpyA1 ILE 131 HB 0.11 0.02 -0.05 -0.04 1.89 1.93 3hpyA1 ILE 131 HG12 0.09 -0.04 -0.27 -0.04 1.49 1.23 3hpyA1 ILE 131 HG13 0.23 0.13 -0.39 -0.04 1.21 1.13 3hpyA1 ILE 131 HG23 0.04 0.10 -0.01 -0.04 0.93 1.02 3hpyA1 ILE 131 HD13 0.28 0.02 -0.22 -0.04 0.88 0.91 3hpyA1 SER 132 H 0.02 0.10 0.10 -0.55 8.46 8.14 3hpyA1 SER 132 HA 0.02 0.02 0.35 -0.75 4.49 4.13 3hpyA1 SER 132 HB2 0.00 0.01 0.13 -0.04 3.95 4.05 3hpyA1 SER 132 HB3 0.00 0.12 0.03 -0.04 3.93 4.04 3hpyA1 GLU 133 H 0.02 0.09 0.16 -0.55 8.60 8.33 3hpyA1 GLU 133 HA 0.03 0.21 0.64 -0.75 4.29 4.41 3hpyA1 GLU 133 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 3hpyA1 GLU 133 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 3hpyA1 GLU 133 HG2 0.02 -0.02 0.10 -0.04 2.34 2.40 3hpyA1 GLU 133 HG3 0.02 0.04 0.11 -0.04 2.34 2.48 3hpyA1 VAL 134 H 0.01 0.04 -0.19 -0.55 8.24 7.55 3hpyA1 VAL 134 HA 0.01 0.18 0.89 -0.75 4.13 4.45 3hpyA1 VAL 134 HB 0.01 0.00 -0.03 -0.04 2.12 2.05 3hpyA1 VAL 134 HG13 0.00 -0.02 0.03 -0.04 0.97 0.95 3hpyA1 VAL 134 HG23 0.00 0.01 -0.10 -0.04 0.95 0.83 3hpyA1 ASN 135 H 0.01 0.13 0.07 -0.55 8.53 8.19 3hpyA1 ASN 135 HA 0.00 0.03 0.28 -0.75 4.76 4.32 3hpyA1 ASN 135 HB2 -0.01 0.12 0.01 -0.04 2.88 2.96 3hpyA1 ASN 135 HB3 -0.01 -0.00 0.14 -0.04 2.79 2.87 3hpyA1 ASN 135 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.92 3hpyA1 ASN 135 HD22 -0.01 0.03 -0.13 -0.04 7.74 7.60 3hpyA1 PRO 136 HA 0.00 -0.03 0.36 -0.51 4.44 4.26 3hpyA1 PRO 136 HB2 0.04 0.12 -0.09 -0.04 2.28 2.31 3hpyA1 PRO 136 HB3 0.03 0.28 -0.07 -0.04 2.02 2.23 3hpyA1 PRO 136 HG2 0.02 0.01 -0.01 -0.04 2.03 2.01 3hpyA1 PRO 136 HG3 0.03 0.03 -0.04 -0.04 2.03 2.01 3hpyA1 PRO 136 HD2 0.01 0.01 0.05 -0.04 3.68 3.71 3hpyA1 PRO 136 HD3 0.01 0.07 -0.28 -0.04 3.65 3.42 3hpyA1 ALA 137 H -0.03 0.02 0.16 -0.55 8.40 8.01 3hpyA1 ALA 137 HA -0.08 0.11 0.58 -0.75 4.34 4.21 3hpyA1 ALA 137 HB3 -0.19 -0.00 0.15 -0.04 1.41 1.32 3hpyA1 PRO 138 HA 0.15 0.13 0.50 -0.51 4.44 4.70 3hpyA1 PRO 138 HB2 0.39 0.01 0.02 -0.04 2.28 2.65 3hpyA1 PRO 138 HB3 0.13 0.02 0.10 -0.04 2.02 2.23 3hpyA1 PRO 138 HG2 -0.51 0.01 0.08 -0.04 2.03 1.57 3hpyA1 PRO 138 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 3hpyA1 PRO 138 HD2 -0.26 0.08 0.26 -0.04 3.68 3.72 3hpyA1 PRO 138 HD3 -0.06 0.15 0.18 -0.04 3.65 3.87 3hpyA1 TRP 139 H -0.37 0.24 -0.05 -0.55 7.97 7.23 3hpyA1 TRP 139 HA 0.05 0.15 0.38 -0.75 4.62 4.45 3hpyA1 TRP 139 HB2 -0.36 -0.06 0.15 -0.04 3.23 2.91 3hpyA1 TRP 139 HB3 0.11 0.18 -0.02 -0.04 3.23 3.46 3hpyA1 TRP 139 HD1 0.06 0.02 -0.27 -0.04 7.22 6.99 3hpyA1 TRP 139 HE1 0.01 -0.01 -0.06 -0.04 10.20 10.10 3hpyA1 TRP 139 HE3 -0.21 0.17 -0.23 -0.04 7.59 7.28 3hpyA1 TRP 139 HZ2 -0.02 -0.02 -0.06 -0.04 7.44 7.30 3hpyA1 TRP 139 HZ3 -0.10 -0.03 -0.24 -0.04 7.13 6.73 3hpyA1 TRP 139 HH2 -0.05 -0.01 -0.08 -0.04 7.19 7.01 3hpyA1 ASN 140 H -0.06 0.22 0.17 -0.55 8.53 8.31 3hpyA1 ASN 140 HA -0.16 0.17 0.60 -0.75 4.76 4.61 3hpyA1 ASN 140 HB2 -0.06 -0.10 0.20 -0.04 2.88 2.87 3hpyA1 ASN 140 HB3 -0.09 0.13 -0.12 -0.04 2.79 2.67 3hpyA1 ASN 140 HD21 0.08 0.17 -0.13 -0.04 7.03 7.12 3hpyA1 ASN 140 HD22 0.02 0.02 -0.21 -0.04 7.74 7.54 3hpyA1 ALA 141 H -0.01 0.19 0.14 -0.55 8.40 8.18 3hpyA1 ALA 141 HA 0.07 0.08 0.31 -0.75 4.34 4.04 3hpyA1 ALA 141 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 3hpyA1 GLN 142 H -0.15 0.04 -0.36 -0.55 8.47 7.46 3hpyA1 GLN 142 HA -0.11 0.09 0.40 -0.75 4.36 3.99 3hpyA1 GLN 142 HB2 -0.38 -0.01 0.02 -0.04 2.15 1.74 3hpyA1 GLN 142 HB3 -0.13 0.07 0.03 -0.04 2.02 1.95 3hpyA1 GLN 142 HG2 -0.04 0.02 0.02 -0.04 2.40 2.37 3hpyA1 GLN 142 HG3 -0.04 -0.11 0.02 -0.04 2.39 2.22 3hpyA1 GLN 142 HE21 0.12 0.08 -0.09 -0.04 6.97 7.04 3hpyA1 GLN 142 HE22 0.04 -0.04 -0.03 -0.04 7.69 7.63 3hpyA1 ARG 143 H -0.65 0.35 -0.10 -0.55 8.46 7.50 3hpyA1 ARG 143 HA -0.68 0.21 0.55 -0.75 4.34 3.66 3hpyA1 ARG 143 HB2 -0.14 0.06 0.20 -0.04 1.90 1.97 3hpyA1 ARG 143 HB3 -1.27 -0.10 0.14 -0.04 1.80 0.53 3hpyA1 ARG 143 HG2 -0.44 -0.01 -0.01 -0.04 1.67 1.18 3hpyA1 ARG 143 HG3 -0.54 0.04 -0.20 -0.04 1.67 0.94 3hpyA1 ARG 143 HD2 -0.24 -0.00 0.04 -0.04 3.22 2.98 3hpyA1 ARG 143 HD3 -0.20 0.00 0.01 -0.04 3.22 2.99 3hpyA1 GLU 144 H -0.19 0.42 -0.62 -0.55 8.60 7.67 3hpyA1 GLU 144 HA -0.15 0.25 0.82 -0.75 4.29 4.45 3hpyA1 GLU 144 HB2 -0.09 0.01 0.04 -0.04 2.09 2.01 3hpyA1 GLU 144 HB3 -0.13 -0.06 0.13 -0.04 1.99 1.88 3hpyA1 GLU 144 HG2 -0.33 0.12 -0.34 -0.04 2.34 1.74 3hpyA1 GLU 144 HG3 -0.23 -0.04 -0.28 -0.04 2.34 1.75 3hpyA1 HIS 145 H -0.03 0.44 -0.10 -0.55 8.41 8.18 3hpyA1 HIS 145 HA -0.08 -0.01 0.73 -0.75 4.63 4.52 3hpyA1 HIS 145 HB2 -0.08 -0.10 0.11 -0.04 3.26 3.15 3hpyA1 HIS 145 HB3 -0.06 0.11 0.25 -0.04 3.20 3.45 3hpyA1 HIS 145 HD2 -0.07 0.04 -0.09 -0.04 6.97 6.80 3hpyA1 HIS 145 HE1 -0.03 -0.09 0.00 -0.04 7.75 7.58 3hpyA1 GLY 146 H -0.25 0.07 0.07 -0.55 8.43 7.77 3hpyA1 GLY 146 HA2 -0.18 -0.03 0.31 -0.51 4.01 3.60 3hpyA1 GLY 146 HA3 -0.16 0.09 0.22 -0.51 4.01 3.65 3hpyA1 ILE 147 H -0.16 0.69 0.08 -0.55 8.25 8.32 3hpyA1 ILE 147 HA -0.07 -0.08 0.26 -0.75 4.18 3.54 3hpyA1 ILE 147 HB -0.14 0.16 0.19 -0.04 1.89 2.06 3hpyA1 ILE 147 HG12 -0.06 -0.10 0.04 -0.04 1.49 1.33 3hpyA1 ILE 147 HG13 -0.12 0.14 -0.00 -0.04 1.21 1.18 3hpyA1 ILE 147 HG23 -0.01 -0.05 -0.20 -0.04 0.93 0.64 3hpyA1 ILE 147 HD13 0.00 -0.04 -0.10 -0.04 0.88 0.70 3hpyA1 ALA 148 H -0.03 0.32 -0.09 -0.55 8.40 8.05 3hpyA1 ALA 148 HA 0.16 0.19 0.42 -0.75 4.34 4.35 3hpyA1 ALA 148 HB3 0.08 0.04 -0.00 -0.04 1.41 1.49 3hpyA1 PRO 149 HA 0.09 0.10 0.52 -0.51 4.44 4.64 3hpyA1 PRO 149 HB2 0.19 -0.10 -0.00 -0.04 2.28 2.33 3hpyA1 PRO 149 HB3 0.09 -0.00 -0.04 -0.04 2.02 2.03 3hpyA1 PRO 149 HG2 0.01 -0.08 -0.09 -0.04 2.03 1.83 3hpyA1 PRO 149 HG3 -0.35 -0.03 -0.07 -0.04 2.03 1.53 3hpyA1 PRO 149 HD2 -0.04 0.20 0.04 -0.04 3.68 3.83 3hpyA1 PRO 149 HD3 -0.10 0.14 0.04 -0.04 3.65 3.69 3hpyA1 ILE 150 H 0.01 0.76 0.36 -0.55 8.25 8.83 3hpyA1 ILE 150 HA -0.47 0.06 0.64 -0.75 4.18 3.66 3hpyA1 ILE 150 HB -0.08 -0.01 0.00 -0.04 1.89 1.76 3hpyA1 ILE 150 HG12 -0.12 0.03 0.02 -0.04 1.49 1.38 3hpyA1 ILE 150 HG13 0.02 0.04 0.07 -0.04 1.21 1.30 3hpyA1 ILE 150 HG23 -0.22 -0.00 -0.13 -0.04 0.93 0.53 3hpyA1 ILE 150 HD13 0.00 -0.02 -0.17 -0.04 0.88 0.65 3hpyA1 GLN 151 H 0.02 0.15 0.17 -0.55 8.47 8.26 3hpyA1 GLN 151 HA -0.01 0.07 0.46 -0.75 4.36 4.12 3hpyA1 GLN 151 HB2 -0.02 0.08 0.05 -0.04 2.15 2.22 3hpyA1 GLN 151 HB3 -0.07 0.13 -0.25 -0.04 2.02 1.79 3hpyA1 GLN 151 HG2 -0.02 -0.12 -0.11 -0.04 2.40 2.11 3hpyA1 GLN 151 HG3 0.01 -0.01 -0.46 -0.04 2.39 1.89 3hpyA1 GLN 151 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 3hpyA1 GLN 151 HE22 0.03 -0.04 -0.06 -0.04 7.69 7.59 3hpyA1 LEU 152 H 0.01 0.19 0.12 -0.55 8.37 8.15 3hpyA1 LEU 152 HA -0.32 0.08 0.63 -0.75 4.35 3.99 3hpyA1 LEU 152 HB2 -0.01 -0.04 0.06 -0.04 1.64 1.60 3hpyA1 LEU 152 HB3 -0.03 0.08 0.16 -0.04 1.64 1.81 3hpyA1 LEU 152 HG -0.05 0.01 -0.27 -0.04 1.64 1.29 3hpyA1 LEU 152 HD13 -0.18 0.01 0.03 -0.04 0.93 0.74 3hpyA1 LEU 152 HD23 -0.15 0.09 -0.22 -0.04 0.89 0.56 3hpyA1 ASP 153 H -0.16 0.64 0.43 -0.55 8.40 8.76 3hpyA1 ASP 153 HA 0.06 0.13 0.62 -0.75 4.63 4.67 3hpyA1 ASP 153 HB2 0.17 -0.09 -0.07 -0.04 2.71 2.68 3hpyA1 ASP 153 HB3 0.16 -0.04 -0.17 -0.04 2.70 2.61 3hpyA1 HIS 154 H -0.26 0.25 0.22 -0.55 8.41 8.08 3hpyA1 HIS 154 HA 0.08 0.22 0.33 -0.75 4.63 4.51 3hpyA1 HIS 154 HB2 -0.17 -0.14 -0.29 -0.04 3.26 2.63 3hpyA1 HIS 154 HB3 -0.18 0.37 -0.10 -0.04 3.20 3.25 3hpyA1 HIS 154 HD2 -0.17 0.03 -0.50 -0.04 6.97 6.29 3hpyA1 HIS 154 HE1 -0.78 -0.01 -0.28 -0.04 7.75 6.63 3hpyA1 CYS 155 H -0.17 0.33 0.21 -0.55 8.50 8.32 3hpyA1 CYS 155 HA -0.43 0.17 0.71 -0.75 4.58 4.27 3hpyA1 CYS 155 HB2 -0.48 0.05 0.14 -0.04 2.97 2.64 3hpyA1 CYS 155 HB3 -0.56 0.01 -0.06 -0.04 2.97 2.32 3hpyA1 LEU 156 H -0.58 0.59 0.26 -0.55 8.37 8.10 3hpyA1 LEU 156 HA -0.46 0.21 0.90 -0.75 4.35 4.24 3hpyA1 LEU 156 HB2 -0.35 0.01 -0.17 -0.04 1.64 1.09 3hpyA1 LEU 156 HB3 -0.28 -0.10 0.09 -0.04 1.64 1.31 3hpyA1 LEU 156 HG -0.15 0.01 -0.16 -0.04 1.64 1.29 3hpyA1 LEU 156 HD13 0.03 -0.00 -0.18 -0.04 0.93 0.74 3hpyA1 LEU 156 HD23 -0.20 0.01 -0.38 -0.04 0.89 0.28 3hpyA1 LEU 157 H -0.73 0.66 0.29 -0.55 8.37 8.04 3hpyA1 LEU 157 HA -0.26 0.12 0.99 -0.75 4.35 4.44 3hpyA1 LEU 157 HB2 -1.32 0.05 0.15 -0.04 1.64 0.48 3hpyA1 LEU 157 HB3 -1.07 0.02 -0.09 -0.04 1.64 0.46 3hpyA1 LEU 157 HG -0.85 0.05 -0.09 -0.04 1.64 0.71 3hpyA1 LEU 157 HD13 -0.41 -0.03 -0.20 -0.04 0.93 0.25 3hpyA1 LEU 157 HD23 -0.59 -0.01 -0.10 -0.04 0.89 0.15 3hpyA1 TYR 158 H 0.20 0.63 0.20 -0.55 8.29 8.77 3hpyA1 TYR 158 HA 0.03 0.20 0.92 -0.75 4.56 4.96 3hpyA1 TYR 158 HB2 -0.05 -0.04 0.02 -0.04 3.06 2.96 3hpyA1 TYR 158 HB3 -0.09 0.03 -0.05 -0.04 2.98 2.83 3hpyA1 TYR 158 HD2 -0.79 -0.07 -0.34 -0.04 7.15 5.92 3hpyA1 TYR 158 HE2 -0.26 -0.02 -0.12 -0.04 6.85 6.40 3hpyA1 GLY 159 H 0.21 0.51 0.32 -0.55 8.43 8.92 3hpyA1 GLY 159 HA2 0.27 0.37 0.80 -0.51 4.01 4.94 3hpyA1 GLY 159 HA3 0.38 -0.09 0.34 -0.51 4.01 4.14 3hpyA1 PRO 160 HA 0.04 -0.07 0.62 -0.51 4.44 4.52 3hpyA1 PRO 160 HB2 0.02 -0.08 0.09 -0.04 2.28 2.27 3hpyA1 PRO 160 HB3 0.02 0.18 0.10 -0.04 2.02 2.28 3hpyA1 PRO 160 HG2 0.04 0.09 0.00 -0.04 2.03 2.12 3hpyA1 PRO 160 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 3hpyA1 PRO 160 HD2 0.09 -0.04 0.40 -0.04 3.68 4.09 3hpyA1 PRO 160 HD3 0.09 0.25 0.03 -0.04 3.65 3.99 3hpyA1 ASN 161 H 0.01 0.12 0.15 -0.55 8.53 8.26 3hpyA1 ASN 161 HA 0.00 -0.04 0.36 -0.75 4.76 4.33 3hpyA1 ASN 161 HB2 0.02 0.41 -0.42 -0.04 2.88 2.85 3hpyA1 ASN 161 HB3 0.01 -0.11 0.12 -0.04 2.79 2.78 3hpyA1 ASN 161 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 3hpyA1 ASN 161 HD22 0.02 0.36 -0.11 -0.04 7.74 7.97 3hpyA1 ILE 162 H -0.01 0.16 -0.11 -0.55 8.25 7.73 3hpyA1 ILE 162 HA -0.13 0.11 0.28 -0.75 4.18 3.69 3hpyA1 ILE 162 HB -0.03 0.03 -0.02 -0.04 1.89 1.83 3hpyA1 ILE 162 HG12 0.02 0.02 -0.15 -0.04 1.49 1.33 3hpyA1 ILE 162 HG13 -0.00 0.00 -0.34 -0.04 1.21 0.82 3hpyA1 ILE 162 HG23 -0.08 0.01 -0.24 -0.04 0.93 0.57 3hpyA1 ILE 162 HD13 0.07 0.01 -0.26 -0.04 0.88 0.65 3hpyA1 ALA 163 H -0.02 0.08 -0.19 -0.55 8.40 7.72 3hpyA1 ALA 163 HA -0.02 0.11 0.41 -0.75 4.34 4.08 3hpyA1 ALA 163 HB3 0.00 0.03 0.06 -0.04 1.41 1.45 3hpyA1 GLU 164 H -0.01 0.15 -0.31 -0.55 8.60 7.88 3hpyA1 GLU 164 HA 0.04 0.10 0.44 -0.75 4.29 4.12 3hpyA1 GLU 164 HB2 0.01 0.14 0.07 -0.04 2.09 2.27 3hpyA1 GLU 164 HB3 0.05 0.05 0.06 -0.04 1.99 2.10 3hpyA1 GLU 164 HG2 0.02 -0.07 -0.03 -0.04 2.34 2.22 3hpyA1 GLU 164 HG3 0.01 -0.03 0.04 -0.04 2.34 2.33 3hpyA1 VAL 165 H -0.08 0.23 -0.31 -0.55 8.24 7.52 3hpyA1 VAL 165 HA -0.07 0.04 0.42 -0.75 4.13 3.77 3hpyA1 VAL 165 HB -0.44 0.11 0.08 -0.04 2.12 1.82 3hpyA1 VAL 165 HG13 -1.08 -0.01 -0.14 -0.04 0.97 -0.30 3hpyA1 VAL 165 HG23 -0.18 0.08 -0.04 -0.04 0.95 0.76 3hpyA1 GLN 166 H -0.10 0.58 -0.17 -0.55 8.47 8.24 3hpyA1 GLN 166 HA -0.05 -0.00 0.28 -0.75 4.36 3.83 3hpyA1 GLN 166 HB2 -0.05 -0.01 0.05 -0.04 2.15 2.09 3hpyA1 GLN 166 HB3 -0.01 0.14 0.10 -0.04 2.02 2.21 3hpyA1 GLN 166 HG2 0.04 0.02 -0.29 -0.04 2.40 2.12 3hpyA1 GLN 166 HG3 0.02 -0.04 -0.06 -0.04 2.39 2.27 3hpyA1 GLN 166 HE21 0.05 0.00 -0.06 -0.04 6.97 6.93 3hpyA1 GLN 166 HE22 0.05 0.03 -0.09 -0.04 7.69 7.64 3hpyA1 LYS 167 H 0.01 0.37 -0.29 -0.55 8.42 7.95 3hpyA1 LYS 167 HA 0.04 0.03 0.38 -0.75 4.32 4.01 3hpyA1 LYS 167 HB2 0.08 0.09 0.18 -0.04 1.87 2.17 3hpyA1 LYS 167 HB3 0.17 0.03 -0.03 -0.04 1.79 1.91 3hpyA1 LYS 167 HG2 0.07 -0.01 0.03 -0.04 1.46 1.51 3hpyA1 LYS 167 HG3 0.05 0.04 0.04 -0.04 1.46 1.54 3hpyA1 LYS 167 HD2 0.09 -0.02 0.00 -0.04 1.69 1.72 3hpyA1 LYS 167 HD3 0.14 0.03 -0.01 -0.04 1.68 1.80 3hpyA1 LYS 167 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 3hpyA1 LYS 167 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 3hpyA1 ILE 168 H -0.07 0.46 -0.15 -0.55 8.25 7.94 3hpyA1 ILE 168 HA -0.65 0.05 0.33 -0.75 4.18 3.15 3hpyA1 ILE 168 HB -0.17 0.07 0.11 -0.04 1.89 1.86 3hpyA1 ILE 168 HG12 -0.32 0.00 0.02 -0.04 1.49 1.15 3hpyA1 ILE 168 HG13 -0.06 0.20 0.15 -0.04 1.21 1.46 3hpyA1 ILE 168 HG23 -0.44 -0.01 -0.13 -0.04 0.93 0.31 3hpyA1 ILE 168 HD13 0.03 -0.04 -0.01 -0.04 0.88 0.82 3hpyA1 PHE 169 H 0.05 0.51 -0.21 -0.55 8.34 8.14 3hpyA1 PHE 169 HA -0.30 0.00 0.46 -0.75 4.62 4.03 3hpyA1 PHE 169 HB2 -0.24 0.10 0.03 -0.04 3.15 3.01 3hpyA1 PHE 169 HB3 -0.42 -0.03 -0.15 -0.04 3.06 2.42 3hpyA1 PHE 169 HD2 -1.43 0.15 -0.08 -0.04 7.28 5.88 3hpyA1 PHE 169 HE2 -0.42 -0.02 -0.12 -0.04 7.38 6.79 3hpyA1 PHE 169 HZ 0.20 -0.01 -0.12 -0.04 7.32 7.35 3hpyA1 THR 170 H 0.06 0.60 -0.12 -0.55 8.28 8.27 3hpyA1 THR 170 HA 0.19 0.24 0.67 -0.75 4.39 4.73 3hpyA1 THR 170 HB 0.12 0.03 0.07 -0.04 4.32 4.50 3hpyA1 THR 170 HG23 0.13 -0.01 -0.17 -0.04 1.22 1.13 3hpyA1 GLU 171 H -0.03 0.64 0.02 -0.55 8.60 8.69 3hpyA1 GLU 171 HA 0.03 0.16 0.80 -0.75 4.29 4.53 3hpyA1 GLU 171 HB2 -0.04 0.07 0.02 -0.04 2.09 2.10 3hpyA1 GLU 171 HB3 0.06 -0.04 0.05 -0.04 1.99 2.02 3hpyA1 GLU 171 HG2 0.05 0.01 -0.06 -0.04 2.34 2.30 3hpyA1 GLU 171 HG3 0.04 0.02 0.08 -0.04 2.34 2.45 3hpyA1 VAL 172 H -0.16 0.32 -0.03 -0.55 8.24 7.81 3hpyA1 VAL 172 HA -0.09 0.26 1.13 -0.75 4.13 4.67 3hpyA1 VAL 172 HB -0.38 0.11 0.12 -0.04 2.12 1.93 3hpyA1 VAL 172 HG13 -0.20 -0.03 -0.20 -0.04 0.97 0.50 3hpyA1 VAL 172 HG23 -0.56 -0.01 -0.10 -0.04 0.95 0.24 3hpyA1 LEU 173 H -0.15 0.32 0.15 -0.55 8.37 8.14 3hpyA1 LEU 173 HA -0.02 0.11 0.63 -0.75 4.35 4.30 3hpyA1 LEU 173 HB2 -0.35 0.02 0.17 -0.04 1.64 1.44 3hpyA1 LEU 173 HB3 0.12 -0.01 0.09 -0.04 1.64 1.79 3hpyA1 LEU 173 HG -0.11 -0.04 -0.04 -0.04 1.64 1.41 3hpyA1 LEU 173 HD13 -0.24 0.02 -0.21 -0.04 0.93 0.45 3hpyA1 LEU 173 HD23 -0.78 -0.01 -0.14 -0.04 0.89 -0.08 3hpyA1 GLY 174 H 0.09 0.09 -0.45 -0.55 8.43 7.61 3hpyA1 GLY 174 HA2 0.10 0.07 0.24 -0.51 4.01 3.91 3hpyA1 GLY 174 HA3 0.08 -0.01 0.40 -0.51 4.01 3.97 3hpyA1 PHE 175 H 0.40 0.41 0.06 -0.55 8.34 8.66 3hpyA1 PHE 175 HA 0.12 0.29 0.86 -0.75 4.62 5.13 3hpyA1 PHE 175 HB2 0.17 0.01 -0.38 -0.04 3.15 2.91 3hpyA1 PHE 175 HB3 0.05 -0.13 -0.15 -0.04 3.06 2.79 3hpyA1 PHE 175 HD2 -0.00 -0.03 -0.47 -0.04 7.28 6.74 3hpyA1 PHE 175 HE2 -0.13 -0.03 -0.17 -0.04 7.38 7.02 3hpyA1 PHE 175 HZ -0.99 -0.04 -0.18 -0.04 7.32 6.07 3hpyA1 TYR 176 H 0.06 0.45 0.34 -0.55 8.29 8.60 3hpyA1 TYR 176 HA 0.13 0.08 0.75 -0.75 4.56 4.76 3hpyA1 TYR 176 HB2 0.09 0.05 0.07 -0.04 3.06 3.24 3hpyA1 TYR 176 HB3 0.08 0.08 -0.19 -0.04 2.98 2.91 3hpyA1 TYR 176 HD2 0.06 0.13 -0.21 -0.04 7.15 7.09 3hpyA1 TYR 176 HE2 0.03 0.06 -0.24 -0.04 6.85 6.66 3hpyA1 LEU 177 H 0.21 0.16 0.12 -0.55 8.37 8.31 3hpyA1 LEU 177 HA 0.08 0.02 0.56 -0.75 4.35 4.26 3hpyA1 LEU 177 HB2 0.13 -0.01 0.14 -0.04 1.64 1.86 3hpyA1 LEU 177 HB3 0.14 0.05 -0.01 -0.04 1.64 1.78 3hpyA1 LEU 177 HG 0.08 -0.06 -0.04 -0.04 1.64 1.58 3hpyA1 LEU 177 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.89 3hpyA1 LEU 177 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.93 3hpyA1 VAL 178 H 0.07 0.63 0.52 -0.55 8.24 8.92 3hpyA1 VAL 178 HA 0.20 0.17 0.77 -0.75 4.13 4.52 3hpyA1 VAL 178 HB 0.08 0.03 0.22 -0.04 2.12 2.41 3hpyA1 VAL 178 HG13 0.19 -0.05 -0.03 -0.04 0.97 1.04 3hpyA1 VAL 178 HG23 -0.17 0.04 -0.06 -0.04 0.95 0.72 3hpyA1 GLU 179 H 0.21 0.29 0.38 -0.55 8.60 8.94 3hpyA1 GLU 179 HA 0.14 0.29 0.89 -0.75 4.29 4.86 3hpyA1 GLU 179 HB2 -0.13 -0.03 0.03 -0.04 2.09 1.93 3hpyA1 GLU 179 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 3hpyA1 GLU 179 HG2 0.20 0.14 -0.08 -0.04 2.34 2.56 3hpyA1 GLU 179 HG3 0.09 -0.01 -0.24 -0.04 2.34 2.14 3hpyA1 ARG 180 H 0.16 0.49 0.31 -0.55 8.46 8.87 3hpyA1 ARG 180 HA 0.37 0.23 0.86 -0.75 4.34 5.05 3hpyA1 ARG 180 HB2 0.13 -0.03 0.13 -0.04 1.90 2.09 3hpyA1 ARG 180 HB3 0.14 0.03 -0.13 -0.04 1.80 1.80 3hpyA1 ARG 180 HG2 0.08 0.16 -0.07 -0.04 1.67 1.80 3hpyA1 ARG 180 HG3 0.08 -0.15 -0.20 -0.04 1.67 1.36 3hpyA1 ARG 180 HD2 0.05 -0.04 -0.14 -0.04 3.22 3.04 3hpyA1 ARG 180 HD3 0.06 -0.04 -0.12 -0.04 3.22 3.08 3hpyA1 VAL 181 H 0.18 0.50 0.29 -0.55 8.24 8.67 3hpyA1 VAL 181 HA 0.06 0.17 1.01 -0.75 4.13 4.61 3hpyA1 VAL 181 HB -0.14 -0.15 0.17 -0.04 2.12 1.97 3hpyA1 VAL 181 HG13 -0.36 0.07 -0.18 -0.04 0.97 0.46 3hpyA1 VAL 181 HG23 -0.85 0.01 -0.18 -0.04 0.95 -0.11 3hpyA1 LEU 182 H 0.10 0.73 0.28 -0.55 8.37 8.93 3hpyA1 LEU 182 HA 0.06 0.13 0.53 -0.75 4.35 4.32 3hpyA1 LEU 182 HB2 0.10 -0.08 0.20 -0.04 1.64 1.82 3hpyA1 LEU 182 HB3 0.07 0.13 0.07 -0.04 1.64 1.87 3hpyA1 LEU 182 HG 0.04 0.03 0.03 -0.04 1.64 1.69 3hpyA1 LEU 182 HD13 0.04 0.01 -0.09 -0.04 0.93 0.85 3hpyA1 LEU 182 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 3hpyA1 SER 183 H 0.04 0.22 0.30 -0.55 8.46 8.47 3hpyA1 SER 183 HA 0.01 0.23 0.70 -0.75 4.49 4.67 3hpyA1 SER 183 HB2 -0.07 0.09 0.04 -0.04 3.95 3.97 3hpyA1 SER 183 HB3 -0.00 0.03 -0.19 -0.04 3.93 3.73 3hpyA1 PRO 184 HA -0.06 0.03 0.40 -0.51 4.44 4.30 3hpyA1 PRO 184 HB2 -0.20 -0.09 0.13 -0.04 2.28 2.07 3hpyA1 PRO 184 HB3 -0.24 0.10 0.09 -0.04 2.02 1.92 3hpyA1 PRO 184 HG2 -0.69 0.10 0.10 -0.04 2.03 1.49 3hpyA1 PRO 184 HG3 -2.29 0.10 0.12 -0.04 2.03 -0.08 3hpyA1 PRO 184 HD2 -0.25 0.06 0.17 -0.04 3.68 3.62 3hpyA1 PRO 184 HD3 -0.42 0.24 0.29 -0.04 3.65 3.72 3hpyA1 ASP 185 H -0.06 -0.34 0.04 -0.55 8.40 7.49 3hpyA1 ASP 185 HA 0.00 0.20 0.17 -0.75 4.63 4.25 3hpyA1 ASP 185 HB2 0.00 0.11 0.12 -0.04 2.71 2.91 3hpyA1 ASP 185 HB3 -0.01 -0.02 0.00 -0.04 2.70 2.63 3hpyA1 GLY 186 H -0.04 -0.24 0.08 -0.55 8.43 7.69 3hpyA1 GLY 186 HA2 -0.01 0.15 0.38 -0.51 4.01 4.01 3hpyA1 GLY 186 HA3 -0.02 0.00 0.27 -0.51 4.01 3.75 3hpyA1 ASP 187 H -0.01 -0.12 -0.72 -0.55 8.40 7.01 3hpyA1 ASP 187 HA 0.01 -0.12 0.39 -0.75 4.63 4.15 3hpyA1 ASP 187 HB2 0.00 0.15 -0.31 -0.04 2.71 2.51 3hpyA1 ASP 187 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 3hpyA1 SER 188 H 0.01 0.03 0.13 -0.55 8.46 8.08 3hpyA1 SER 188 HA 0.01 0.19 0.50 -0.75 4.49 4.43 3hpyA1 SER 188 HB2 0.00 -0.07 0.13 -0.04 3.95 3.97 3hpyA1 SER 188 HB3 0.00 0.15 -0.05 -0.04 3.93 3.99 3hpyA1 ASP 189 H 0.01 0.19 0.11 -0.55 8.40 8.16 3hpyA1 ASP 189 HA 0.04 0.28 1.10 -0.75 4.63 5.29 3hpyA1 ASP 189 HB2 0.02 -0.05 0.03 -0.04 2.71 2.66 3hpyA1 ASP 189 HB3 0.05 0.11 0.02 -0.04 2.70 2.83 3hpyA1 MET 190 H 0.05 0.79 0.22 -0.55 8.47 8.98 3hpyA1 MET 190 HA 0.02 0.06 0.83 -0.75 4.52 4.67 3hpyA1 MET 190 HB2 0.13 0.17 0.04 -0.04 2.15 2.45 3hpyA1 MET 190 HB3 0.13 0.02 0.14 -0.04 2.03 2.28 3hpyA1 MET 190 HG2 0.04 -0.13 -0.10 -0.04 2.63 2.40 3hpyA1 MET 190 HG3 0.10 0.03 0.08 -0.04 2.56 2.73 3hpyA1 MET 190 HE3 -0.04 0.00 0.04 -0.04 2.10 2.06 3hpyA1 GLY 191 H 0.03 0.19 0.14 -0.55 8.43 8.24 3hpyA1 GLY 191 HA2 -0.20 0.29 0.88 -0.51 4.01 4.47 3hpyA1 GLY 191 HA3 -0.09 0.04 0.34 -0.51 4.01 3.79 3hpyA1 ILE 192 H -0.53 0.71 0.38 -0.55 8.25 8.26 3hpyA1 ILE 192 HA 0.21 0.27 1.06 -0.75 4.18 4.96 3hpyA1 ILE 192 HB -0.01 0.05 -0.02 -0.04 1.89 1.87 3hpyA1 ILE 192 HG12 -0.11 0.01 0.01 -0.04 1.49 1.36 3hpyA1 ILE 192 HG13 -0.11 -0.11 0.04 -0.04 1.21 0.99 3hpyA1 ILE 192 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.67 3hpyA1 ILE 192 HD13 -0.13 0.01 -0.12 -0.04 0.88 0.59 3hpyA1 TRP 193 H 0.37 0.57 0.32 -0.55 7.97 8.69 3hpyA1 TRP 193 HA -0.10 0.12 1.01 -0.75 4.62 4.90 3hpyA1 TRP 193 HB2 -0.12 -0.05 0.25 -0.04 3.23 3.27 3hpyA1 TRP 193 HB3 -0.25 0.13 0.06 -0.04 3.23 3.12 3hpyA1 TRP 193 HD1 -1.10 0.01 -0.16 -0.04 7.22 5.94 3hpyA1 TRP 193 HE1 -0.31 -0.02 -0.20 -0.04 10.20 9.63 3hpyA1 TRP 193 HE3 -0.08 0.19 -0.35 -0.04 7.59 7.30 3hpyA1 TRP 193 HZ2 -0.01 0.00 -0.18 -0.04 7.44 7.21 3hpyA1 TRP 193 HZ3 -0.22 -0.03 -0.43 -0.04 7.13 6.41 3hpyA1 TRP 193 HH2 -0.30 0.01 -0.16 -0.04 7.19 6.70 3hpyA1 LEU 194 H -0.02 0.57 0.39 -0.55 8.37 8.75 3hpyA1 LEU 194 HA 0.01 0.26 0.98 -0.75 4.35 4.84 3hpyA1 LEU 194 HB2 0.01 0.00 -0.01 -0.04 1.64 1.60 3hpyA1 LEU 194 HB3 0.20 0.04 -0.10 -0.04 1.64 1.74 3hpyA1 LEU 194 HG -0.05 -0.12 -0.25 -0.04 1.64 1.17 3hpyA1 LEU 194 HD13 -0.33 -0.01 -0.20 -0.04 0.93 0.35 3hpyA1 LEU 194 HD23 0.04 0.01 -0.25 -0.04 0.89 0.65 3hpyA1 SER 195 H -0.24 0.62 0.37 -0.55 8.46 8.66 3hpyA1 SER 195 HA -0.11 -0.06 0.93 -0.75 4.49 4.50 3hpyA1 SER 195 HB2 -0.21 0.16 -0.32 -0.04 3.95 3.54 3hpyA1 SER 195 HB3 -0.92 0.08 -0.02 -0.04 3.93 3.03 3hpyA1 CYS 196 H -0.32 0.12 0.08 -0.55 8.50 7.83 3hpyA1 CYS 196 HA -0.37 0.31 0.91 -0.75 4.58 4.67 3hpyA1 CYS 196 HB2 -0.65 0.20 0.18 -0.04 2.97 2.66 3hpyA1 CYS 196 HB3 -2.58 -0.11 -0.12 -0.04 2.97 0.11 3hpyA1 SER 197 H -0.07 0.05 -0.12 -0.55 8.46 7.78 3hpyA1 SER 197 HA -0.03 0.19 0.60 -0.75 4.49 4.51 3hpyA1 SER 197 HB2 -0.21 -0.13 0.24 -0.04 3.95 3.80 3hpyA1 SER 197 HB3 -0.12 0.32 -0.03 -0.04 3.93 4.06 3hpyA1 HIS 198 H -0.40 0.12 0.12 -0.55 8.41 7.69 3hpyA1 HIS 198 HA -0.18 0.43 1.03 -0.75 4.63 5.16 3hpyA1 HIS 198 HB2 -0.88 0.14 0.13 -0.04 3.26 2.62 3hpyA1 HIS 198 HB3 -0.84 -0.05 0.05 -0.04 3.20 2.32 3hpyA1 HIS 198 HD2 0.04 -0.01 -0.07 -0.04 6.97 6.88 3hpyA1 HIS 198 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.72 3hpyA1 LYS 199 H -0.13 -0.06 -0.13 -0.55 8.42 7.54 3hpyA1 LYS 199 HA -0.02 0.18 0.63 -0.75 4.32 4.36 3hpyA1 LYS 199 HB2 -0.07 -0.06 -0.02 -0.04 1.87 1.68 3hpyA1 LYS 199 HB3 -0.02 0.01 -0.00 -0.04 1.79 1.74 3hpyA1 LYS 199 HG2 -0.05 0.05 0.01 -0.04 1.46 1.43 3hpyA1 LYS 199 HG3 -0.16 -0.08 0.01 -0.04 1.46 1.18 3hpyA1 LYS 199 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 3hpyA1 LYS 199 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 3hpyA1 LYS 199 HE2 -0.04 -0.00 0.06 -0.04 2.99 2.97 3hpyA1 LYS 199 HE3 -0.04 -0.10 0.00 -0.04 2.99 2.81 3hpyA1 VAL 200 H -0.05 0.19 0.13 -0.55 8.24 7.96 3hpyA1 VAL 200 HA -0.18 0.06 0.29 -0.75 4.13 3.56 3hpyA1 VAL 200 HB -0.12 -0.03 -0.07 -0.04 2.12 1.85 3hpyA1 VAL 200 HG13 -0.70 0.10 0.08 -0.04 0.97 0.40 3hpyA1 VAL 200 HG23 0.15 0.00 0.05 -0.04 0.95 1.12 3hpyA1 HIS 201 H 0.07 0.15 -0.27 -0.55 8.41 7.82 3hpyA1 HIS 201 HA -0.07 0.15 0.08 -0.75 4.63 4.04 3hpyA1 HIS 201 HB2 -0.05 0.02 -0.01 -0.04 3.26 3.18 3hpyA1 HIS 201 HB3 0.07 0.13 -0.10 -0.04 3.20 3.26 3hpyA1 HIS 201 HD2 -0.39 -0.02 -0.31 -0.04 6.97 6.21 3hpyA1 HIS 201 HE1 -0.32 -0.01 -0.20 -0.04 7.75 7.17 3hpyA1 ASP 202 H 0.08 0.74 0.47 -0.55 8.40 9.15 3hpyA1 ASP 202 HA 0.10 0.34 0.96 -0.75 4.63 5.28 3hpyA1 ASP 202 HB2 0.15 -0.02 0.10 -0.04 2.71 2.90 3hpyA1 ASP 202 HB3 0.36 -0.01 0.07 -0.04 2.70 3.08 3hpyA1 ILE 203 H 0.08 0.44 0.29 -0.55 8.25 8.52 3hpyA1 ILE 203 HA -0.14 0.01 0.59 -0.75 4.18 3.89 3hpyA1 ILE 203 HB 0.32 0.12 -0.12 -0.04 1.89 2.17 3hpyA1 ILE 203 HG12 -0.81 0.02 -0.08 -0.04 1.49 0.59 3hpyA1 ILE 203 HG13 -0.62 -0.00 0.13 -0.04 1.21 0.68 3hpyA1 ILE 203 HG23 -0.21 -0.02 -0.22 -0.04 0.93 0.43 3hpyA1 ILE 203 HD13 -0.14 -0.01 -0.09 -0.04 0.88 0.60 3hpyA1 ALA 204 H -0.54 0.46 0.38 -0.55 8.40 8.16 3hpyA1 ALA 204 HA -0.43 0.11 0.96 -0.75 4.34 4.24 3hpyA1 ALA 204 HB3 -0.96 0.02 0.06 -0.04 1.41 0.49 3hpyA1 PHE 205 H -0.48 0.62 0.42 -0.55 8.34 8.35 3hpyA1 PHE 205 HA -0.31 0.36 1.05 -0.75 4.62 4.98 3hpyA1 PHE 205 HB2 -0.27 -0.08 0.01 -0.04 3.15 2.77 3hpyA1 PHE 205 HB3 -0.18 0.01 -0.03 -0.04 3.06 2.82 3hpyA1 PHE 205 HD2 -0.29 0.01 -0.23 -0.04 7.28 6.73 3hpyA1 PHE 205 HE2 -0.57 -0.01 -0.17 -0.04 7.38 6.58 3hpyA1 PHE 205 HZ -0.07 0.02 -0.13 -0.04 7.32 7.09 3hpyA1 VAL 206 H -0.04 0.63 0.39 -0.55 8.24 8.67 3hpyA1 VAL 206 HA -0.18 0.21 1.09 -0.75 4.13 4.51 3hpyA1 VAL 206 HB -0.62 -0.04 0.03 -0.04 2.12 1.45 3hpyA1 VAL 206 HG13 -0.36 0.05 -0.13 -0.04 0.97 0.49 3hpyA1 VAL 206 HG23 -0.12 -0.02 -0.19 -0.04 0.95 0.58 3hpyA1 GLU 207 H -0.05 0.57 0.26 -0.55 8.60 8.83 3hpyA1 GLU 207 HA 0.03 0.21 0.58 -0.75 4.29 4.35 3hpyA1 GLU 207 HB2 -0.00 -0.03 0.22 -0.04 2.09 2.24 3hpyA1 GLU 207 HB3 0.01 0.02 0.27 -0.04 1.99 2.25 3hpyA1 GLU 207 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 3hpyA1 GLU 207 HG3 0.01 0.06 -0.18 -0.04 2.34 2.20 3hpyA1 TYR 208 H 0.12 0.57 -0.03 -0.55 8.29 8.40 3hpyA1 TYR 208 HA -0.02 0.12 0.69 -0.75 4.56 4.60 3hpyA1 TYR 208 HB2 -0.22 0.07 -0.34 -0.04 3.06 2.53 3hpyA1 TYR 208 HB3 0.10 0.07 -0.30 -0.04 2.98 2.81 3hpyA1 TYR 208 HD2 0.08 0.17 -0.04 -0.04 7.15 7.32 3hpyA1 TYR 208 HE2 0.16 -0.00 -0.00 -0.04 6.85 6.96 3hpyA1 PRO 209 HA -0.08 0.01 0.38 -0.51 4.44 4.24 3hpyA1 PRO 209 HB2 -0.30 -0.00 0.10 -0.04 2.28 2.03 3hpyA1 PRO 209 HB3 -0.13 0.02 0.07 -0.04 2.02 1.94 3hpyA1 PRO 209 HG2 -0.26 0.05 0.08 -0.04 2.03 1.86 3hpyA1 PRO 209 HG3 -0.15 0.01 0.06 -0.04 2.03 1.91 3hpyA1 PRO 209 HD2 -1.39 0.12 0.17 -0.04 3.68 2.53 3hpyA1 PRO 209 HD3 -0.28 0.15 0.18 -0.04 3.65 3.66 3hpyA1 GLU 210 H -0.24 0.06 -0.09 -0.55 8.60 7.78 3hpyA1 GLU 210 HA 0.03 0.04 0.64 -0.75 4.29 4.25 3hpyA1 GLU 210 HB2 0.32 -0.04 0.07 -0.04 2.09 2.40 3hpyA1 GLU 210 HB3 0.13 0.13 0.00 -0.04 1.99 2.21 3hpyA1 GLU 210 HG2 0.04 0.02 0.02 -0.04 2.34 2.38 3hpyA1 GLU 210 HG3 -0.02 -0.09 0.01 -0.04 2.34 2.19 3hpyA1 LYS 211 H 0.03 0.05 0.24 -0.55 8.42 8.19 3hpyA1 LYS 211 HA 0.02 0.21 0.79 -0.75 4.32 4.59 3hpyA1 LYS 211 HB2 -0.02 -0.07 0.07 -0.04 1.87 1.81 3hpyA1 LYS 211 HB3 -0.05 0.07 -0.01 -0.04 1.79 1.75 3hpyA1 LYS 211 HG2 0.02 0.06 0.03 -0.04 1.46 1.53 3hpyA1 LYS 211 HG3 0.02 -0.03 0.17 -0.04 1.46 1.58 3hpyA1 LYS 211 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 3hpyA1 LYS 211 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 3hpyA1 LYS 211 HE2 0.00 -0.04 -0.11 -0.04 2.99 2.80 3hpyA1 LYS 211 HE3 0.02 0.16 -0.08 -0.04 2.99 3.04 3hpyA1 GLY 212 H -0.59 0.43 0.29 -0.55 8.43 8.01 3hpyA1 GLY 212 HA2 -0.79 -0.10 0.13 -0.51 4.01 2.74 3hpyA1 GLY 212 HA3 -0.16 0.08 0.32 -0.51 4.01 3.75 3hpyA1 LYS 213 H 0.14 0.36 -0.30 -0.55 8.42 8.06 3hpyA1 LYS 213 HA 0.09 0.03 0.47 -0.75 4.32 4.16 3hpyA1 LYS 213 HB2 0.29 0.17 0.16 -0.04 1.87 2.45 3hpyA1 LYS 213 HB3 0.04 -0.04 -0.05 -0.04 1.79 1.70 3hpyA1 LYS 213 HG2 0.24 0.14 -0.27 -0.04 1.46 1.53 3hpyA1 LYS 213 HG3 0.47 -0.10 -0.04 -0.04 1.46 1.75 3hpyA1 LYS 213 HD2 0.18 -0.05 -0.02 -0.04 1.69 1.76 3hpyA1 LYS 213 HD3 0.09 -0.01 0.01 -0.04 1.68 1.73 3hpyA1 LYS 213 HE2 0.09 0.14 -0.13 -0.04 2.99 3.05 3hpyA1 LYS 213 HE3 0.16 -0.10 -0.07 -0.04 2.99 2.95 3hpyA1 LEU 214 H 0.01 0.18 0.24 -0.55 8.37 8.25 3hpyA1 LEU 214 HA -0.06 0.11 0.92 -0.75 4.35 4.57 3hpyA1 LEU 214 HB2 0.00 0.01 0.07 -0.04 1.64 1.68 3hpyA1 LEU 214 HB3 -0.02 -0.02 0.15 -0.04 1.64 1.71 3hpyA1 LEU 214 HG -0.04 -0.03 -0.12 -0.04 1.64 1.41 3hpyA1 LEU 214 HD13 0.00 0.01 -0.25 -0.04 0.93 0.65 3hpyA1 LEU 214 HD23 -0.16 -0.01 -0.14 -0.04 0.89 0.53 3hpyA1 HIS 215 H -0.17 0.57 0.36 -0.55 8.41 8.62 3hpyA1 HIS 215 HA -0.38 0.12 0.77 -0.75 4.63 4.38 3hpyA1 HIS 215 HB2 -0.71 -0.05 -0.04 -0.04 3.26 2.42 3hpyA1 HIS 215 HB3 -0.27 0.03 0.13 -0.04 3.20 3.05 3hpyA1 HIS 215 HD2 -0.95 0.00 -0.04 -0.04 6.97 5.94 3hpyA1 HIS 215 HE1 -0.03 -0.02 -0.11 -0.04 7.75 7.55 3hpyA1 HIS 216 H -0.28 0.24 0.26 -0.55 8.41 8.09 3hpyA1 HIS 216 HA -0.10 0.21 0.37 -0.75 4.63 4.35 3hpyA1 HIS 216 HB2 -0.19 0.06 -0.28 -0.04 3.26 2.81 3hpyA1 HIS 216 HB3 -0.44 0.16 -0.24 -0.04 3.20 2.64 3hpyA1 HIS 216 HD2 -0.13 0.19 -0.71 -0.04 6.97 6.28 3hpyA1 HIS 216 HE1 0.15 0.00 -0.23 -0.04 7.75 7.62 3hpyA1 CYS 217 H 0.15 0.37 0.33 -0.55 8.50 8.80 3hpyA1 CYS 217 HA -0.19 0.14 0.93 -0.75 4.58 4.71 3hpyA1 CYS 217 HB2 0.26 -0.01 0.11 -0.04 2.97 3.29 3hpyA1 CYS 217 HB3 -0.07 0.06 0.08 -0.04 2.97 2.99 3hpyA1 SER 218 H -0.38 0.63 0.34 -0.55 8.46 8.51 3hpyA1 SER 218 HA 0.09 0.13 1.18 -0.75 4.49 5.13 3hpyA1 SER 218 HB2 -0.22 -0.00 -0.34 -0.04 3.95 3.34 3hpyA1 SER 218 HB3 -1.24 -0.05 -0.14 -0.04 3.93 2.46 3hpyA1 PHE 219 H 0.40 0.96 0.41 -0.55 8.34 9.56 3hpyA1 PHE 219 HA 0.07 0.23 1.24 -0.75 4.62 5.40 3hpyA1 PHE 219 HB2 0.11 0.04 0.16 -0.04 3.15 3.41 3hpyA1 PHE 219 HB3 0.03 -0.00 0.05 -0.04 3.06 3.10 3hpyA1 PHE 219 HD2 0.06 0.07 -0.12 -0.04 7.28 7.25 3hpyA1 PHE 219 HE2 -0.13 -0.03 -0.17 -0.04 7.38 7.01 3hpyA1 PHE 219 HZ -1.24 -0.02 -0.12 -0.04 7.32 5.89 3hpyA1 LEU 220 H 0.12 0.45 0.34 -0.55 8.37 8.73 3hpyA1 LEU 220 HA -0.21 0.28 0.84 -0.75 4.35 4.50 3hpyA1 LEU 220 HB2 -0.03 0.02 0.06 -0.04 1.64 1.65 3hpyA1 LEU 220 HB3 -0.03 -0.13 0.15 -0.04 1.64 1.59 3hpyA1 LEU 220 HG -0.11 0.01 -0.19 -0.04 1.64 1.31 3hpyA1 LEU 220 HD13 -0.43 0.02 0.17 -0.04 0.93 0.65 3hpyA1 LEU 220 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 3hpyA1 LEU 221 H -0.21 0.69 0.46 -0.55 8.37 8.77 3hpyA1 LEU 221 HA 0.01 0.17 0.92 -0.75 4.35 4.70 3hpyA1 LEU 221 HB2 -0.01 0.06 -0.20 -0.04 1.64 1.45 3hpyA1 LEU 221 HB3 0.00 -0.12 -0.15 -0.04 1.64 1.32 3hpyA1 LEU 221 HG 0.02 0.11 -0.09 -0.04 1.64 1.65 3hpyA1 LEU 221 HD13 0.08 0.04 -0.32 -0.04 0.93 0.69 3hpyA1 LEU 221 HD23 0.02 -0.04 -0.40 -0.04 0.89 0.43 3hpyA1 GLU 222 H 0.02 0.20 0.15 -0.55 8.60 8.43 3hpyA1 GLU 222 HA 0.02 0.12 0.44 -0.75 4.29 4.11 3hpyA1 GLU 222 HB2 0.01 -0.11 0.17 -0.04 2.09 2.12 3hpyA1 GLU 222 HB3 0.04 0.01 0.04 -0.04 1.99 2.04 3hpyA1 GLU 222 HG2 0.09 -0.02 0.12 -0.04 2.34 2.49 3hpyA1 GLU 222 HG3 0.07 0.08 0.10 -0.04 2.34 2.55 3hpyA1 SER 223 H 0.01 0.10 0.06 -0.55 8.46 8.08 3hpyA1 SER 223 HA 0.07 0.28 0.73 -0.75 4.49 4.82 3hpyA1 SER 223 HB2 0.08 -0.06 0.16 -0.04 3.95 4.09 3hpyA1 SER 223 HB3 0.04 0.19 -0.15 -0.04 3.93 3.97 3hpyA1 TRP 224 H 0.23 0.25 0.14 -0.55 7.97 8.04 3hpyA1 TRP 224 HA -0.01 0.10 0.37 -0.75 4.62 4.33 3hpyA1 TRP 224 HB2 0.00 0.05 0.09 -0.04 3.23 3.34 3hpyA1 TRP 224 HB3 -0.00 0.01 0.10 -0.04 3.23 3.30 3hpyA1 TRP 224 HD1 -0.01 0.02 -0.05 -0.04 7.22 7.13 3hpyA1 TRP 224 HE1 -0.01 0.04 -0.05 -0.04 10.20 10.14 3hpyA1 TRP 224 HE3 -0.00 -0.03 0.02 -0.04 7.59 7.54 3hpyA1 TRP 224 HZ2 -0.03 0.06 -0.09 -0.04 7.44 7.35 3hpyA1 TRP 224 HZ3 -0.03 -0.01 0.01 -0.04 7.13 7.05 3hpyA1 TRP 224 HH2 -0.05 0.05 -0.33 -0.04 7.19 6.83 3hpyA1 GLU 225 H 0.03 0.10 -0.18 -0.55 8.60 8.00 3hpyA1 GLU 225 HA -0.31 0.11 0.45 -0.75 4.29 3.79 3hpyA1 GLU 225 HB2 -0.06 0.02 0.01 -0.04 2.09 2.01 3hpyA1 GLU 225 HB3 -0.11 0.08 0.03 -0.04 1.99 1.94 3hpyA1 GLU 225 HG2 -0.05 -0.00 -0.01 -0.04 2.34 2.23 3hpyA1 GLU 225 HG3 0.02 -0.03 0.04 -0.04 2.34 2.32 3hpyA1 GLN 226 H -0.06 0.08 -0.34 -0.55 8.47 7.61 3hpyA1 GLN 226 HA -0.10 0.14 0.43 -0.75 4.36 4.07 3hpyA1 GLN 226 HB2 -0.02 0.07 0.12 -0.04 2.15 2.28 3hpyA1 GLN 226 HB3 -0.03 0.13 0.01 -0.04 2.02 2.09 3hpyA1 GLN 226 HG2 -0.04 -0.12 0.07 -0.04 2.40 2.27 3hpyA1 GLN 226 HG3 -0.02 -0.00 0.12 -0.04 2.39 2.45 3hpyA1 GLN 226 HE21 -0.12 0.11 0.05 -0.04 6.97 6.97 3hpyA1 GLN 226 HE22 -0.05 0.12 0.09 -0.04 7.69 7.81 3hpyA1 VAL 227 H -0.11 0.24 -0.37 -0.55 8.24 7.46 3hpyA1 VAL 227 HA -0.06 0.09 0.32 -0.75 4.13 3.72 3hpyA1 VAL 227 HB -0.37 0.15 0.09 -0.04 2.12 1.96 3hpyA1 VAL 227 HG13 0.02 0.00 -0.15 -0.04 0.97 0.80 3hpyA1 VAL 227 HG23 0.18 0.02 -0.13 -0.04 0.95 0.98 3hpyA1 LEU 228 H -0.48 0.34 -0.17 -0.55 8.37 7.52 3hpyA1 LEU 228 HA -0.38 0.04 0.42 -0.75 4.35 3.68 3hpyA1 LEU 228 HB2 -0.63 -0.02 0.11 -0.04 1.64 1.06 3hpyA1 LEU 228 HB3 -0.34 0.15 0.20 -0.04 1.64 1.60 3hpyA1 LEU 228 HG -0.19 0.01 -0.22 -0.04 1.64 1.20 3hpyA1 LEU 228 HD13 -0.21 -0.01 0.04 -0.04 0.93 0.71 3hpyA1 LEU 228 HD23 -0.18 -0.01 -0.01 -0.04 0.89 0.65 3hpyA1 ARG 229 H -0.19 0.52 -0.17 -0.55 8.46 8.07 3hpyA1 ARG 229 HA -0.12 -0.02 0.37 -0.75 4.34 3.81 3hpyA1 ARG 229 HB2 -0.12 -0.03 0.10 -0.04 1.90 1.81 3hpyA1 ARG 229 HB3 -0.11 0.13 0.18 -0.04 1.80 1.96 3hpyA1 ARG 229 HG2 -0.10 0.06 -0.29 -0.04 1.67 1.30 3hpyA1 ARG 229 HG3 -0.10 -0.08 -0.00 -0.04 1.67 1.45 3hpyA1 ARG 229 HD2 -0.12 -0.09 -0.01 -0.04 3.22 2.95 3hpyA1 ARG 229 HD3 -0.11 0.04 0.00 -0.04 3.22 3.11 3hpyA1 ALA 230 H -0.10 0.57 -0.21 -0.55 8.40 8.11 3hpyA1 ALA 230 HA -0.06 0.05 0.38 -0.75 4.34 3.96 3hpyA1 ALA 230 HB3 -0.02 0.04 0.05 -0.04 1.41 1.43 3hpyA1 GLY 231 H -0.11 0.42 -0.40 -0.55 8.43 7.79 3hpyA1 GLY 231 HA2 -0.06 -0.02 0.35 -0.51 4.01 3.78 3hpyA1 GLY 231 HA3 -0.10 0.06 0.32 -0.51 4.01 3.79 3hpyA1 ASP 232 H -0.09 0.44 -0.12 -0.55 8.40 8.08 3hpyA1 ASP 232 HA -0.05 -0.00 0.47 -0.75 4.63 4.29 3hpyA1 ASP 232 HB2 -0.08 0.16 0.15 -0.04 2.71 2.89 3hpyA1 ASP 232 HB3 -0.06 -0.05 0.02 -0.04 2.70 2.57 3hpyA1 ILE 233 H -0.07 0.59 -0.12 -0.55 8.25 8.10 3hpyA1 ILE 233 HA -0.06 0.00 0.38 -0.75 4.18 3.74 3hpyA1 ILE 233 HB -0.07 0.09 0.08 -0.04 1.89 1.94 3hpyA1 ILE 233 HG12 -0.09 -0.07 -0.02 -0.04 1.49 1.27 3hpyA1 ILE 233 HG13 -0.08 0.28 0.06 -0.04 1.21 1.43 3hpyA1 ILE 233 HG23 -0.12 -0.01 -0.05 -0.04 0.93 0.70 3hpyA1 ILE 233 HD13 -0.10 -0.03 -0.26 -0.04 0.88 0.45 3hpyA1 MET 234 H -0.03 0.48 -0.32 -0.55 8.47 8.06 3hpyA1 MET 234 HA 0.04 -0.01 0.35 -0.75 4.52 4.15 3hpyA1 MET 234 HB2 0.00 0.19 0.12 -0.04 2.15 2.42 3hpyA1 MET 234 HB3 0.06 -0.04 -0.09 -0.04 2.03 1.92 3hpyA1 MET 234 HG2 0.13 -0.10 -0.08 -0.04 2.63 2.54 3hpyA1 MET 234 HG3 0.02 0.40 0.03 -0.04 2.56 2.97 3hpyA1 MET 234 HE3 0.05 -0.02 -0.22 -0.04 2.10 1.87 3hpyA1 SER 235 H -0.01 0.47 -0.10 -0.55 8.46 8.27 3hpyA1 SER 235 HA 0.01 0.04 0.41 -0.75 4.49 4.20 3hpyA1 SER 235 HB2 -0.01 0.05 0.15 -0.04 3.95 4.09 3hpyA1 SER 235 HB3 -0.02 0.10 0.15 -0.04 3.93 4.12 3hpyA1 MET 236 H -0.02 0.54 -0.19 -0.55 8.47 8.25 3hpyA1 MET 236 HA -0.01 -0.02 0.41 -0.75 4.52 4.15 3hpyA1 MET 236 HB2 -0.04 0.20 0.15 -0.04 2.15 2.43 3hpyA1 MET 236 HB3 -0.03 -0.06 -0.01 -0.04 2.03 1.89 3hpyA1 MET 236 HG2 -0.03 -0.08 0.04 -0.04 2.63 2.52 3hpyA1 MET 236 HG3 -0.03 0.05 0.06 -0.04 2.56 2.60 3hpyA1 MET 236 HE3 -0.05 -0.02 -0.07 -0.04 2.10 1.92 3hpyA1 ASN 237 H 0.01 0.35 -0.44 -0.55 8.53 7.90 3hpyA1 ASN 237 HA 0.03 0.13 0.81 -0.75 4.76 4.97 3hpyA1 ASN 237 HB2 0.02 0.09 0.13 -0.04 2.88 3.08 3hpyA1 ASN 237 HB3 0.07 -0.10 0.16 -0.04 2.79 2.88 3hpyA1 ASN 237 HD21 -0.09 -0.05 -0.04 -0.04 7.03 6.81 3hpyA1 ASN 237 HD22 -0.06 0.48 0.06 -0.04 7.74 8.18 3hpyA1 GLU 238 H 0.03 0.44 -0.40 -0.55 8.60 8.12 3hpyA1 GLU 238 HA 0.03 0.05 0.31 -0.75 4.29 3.93 3hpyA1 GLU 238 HB2 0.04 0.14 0.01 -0.04 2.09 2.24 3hpyA1 GLU 238 HB3 0.03 -0.08 0.17 -0.04 1.99 2.06 3hpyA1 GLU 238 HG2 0.02 0.11 -0.14 -0.04 2.34 2.28 3hpyA1 GLU 238 HG3 0.02 -0.02 -0.19 -0.04 2.34 2.11 3hpyA1 VAL 239 H 0.08 0.63 -0.23 -0.55 8.24 8.16 3hpyA1 VAL 239 HA 0.14 0.05 0.46 -0.75 4.13 4.02 3hpyA1 VAL 239 HB 0.13 -0.09 -0.00 -0.04 2.12 2.12 3hpyA1 VAL 239 HG13 0.28 0.01 -0.21 -0.04 0.97 1.01 3hpyA1 VAL 239 HG23 0.29 -0.01 -0.02 -0.04 0.95 1.17 3hpyA1 ASN 240 H 0.14 0.15 0.15 -0.55 8.53 8.43 3hpyA1 ASN 240 HA 0.15 0.10 0.56 -0.75 4.76 4.82 3hpyA1 ASN 240 HB2 0.32 -0.05 0.14 -0.04 2.88 3.24 3hpyA1 ASN 240 HB3 0.36 0.03 -0.05 -0.04 2.79 3.08 3hpyA1 ASN 240 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.96 3hpyA1 ASN 240 HD22 0.03 0.01 -0.01 -0.04 7.74 7.72 3hpyA1 VAL 241 H 0.13 0.22 0.18 -0.55 8.24 8.21 3hpyA1 VAL 241 HA -0.12 0.06 0.85 -0.75 4.13 4.17 3hpyA1 VAL 241 HB 0.01 -0.00 0.04 -0.04 2.12 2.12 3hpyA1 VAL 241 HG13 -0.10 0.01 -0.41 -0.04 0.97 0.43 3hpyA1 VAL 241 HG23 -0.01 0.04 -0.15 -0.04 0.95 0.79 3hpyA1 ASP 242 H -0.50 0.59 0.15 -0.55 8.40 8.09 3hpyA1 ASP 242 HA -0.18 0.04 0.40 -0.75 4.63 4.13 3hpyA1 ASP 242 HB2 -1.32 0.00 -0.08 -0.04 2.71 1.28 3hpyA1 ASP 242 HB3 -0.35 -0.40 0.27 -0.04 2.70 2.18 3hpyA1 ILE 243 H -0.20 0.12 0.16 -0.55 8.25 7.78 3hpyA1 ILE 243 HA -0.09 0.13 0.89 -0.75 4.18 4.36 3hpyA1 ILE 243 HB -0.18 0.10 -0.02 -0.04 1.89 1.75 3hpyA1 ILE 243 HG12 -0.19 -0.07 0.09 -0.04 1.49 1.28 3hpyA1 ILE 243 HG13 -0.43 -0.04 0.09 -0.04 1.21 0.79 3hpyA1 ILE 243 HG23 -0.08 -0.00 -0.09 -0.04 0.93 0.72 3hpyA1 ILE 243 HD13 -0.44 0.01 -0.08 -0.04 0.88 0.33 3hpyA1 GLY 244 H -0.07 0.12 0.08 -0.55 8.43 8.00 3hpyA1 GLY 244 HA2 -0.08 0.04 0.34 -0.51 4.01 3.80 3hpyA1 GLY 244 HA3 -0.05 0.05 0.30 -0.51 4.01 3.80 3hpyA1 PRO 245 HA 0.09 0.30 0.50 -0.51 4.44 4.82 3hpyA1 PRO 245 HB2 0.12 -0.04 -0.02 -0.04 2.28 2.31 3hpyA1 PRO 245 HB3 -0.13 0.03 0.03 -0.04 2.02 1.90 3hpyA1 PRO 245 HG2 0.05 0.02 0.11 -0.04 2.03 2.16 3hpyA1 PRO 245 HG3 -0.10 0.02 0.07 -0.04 2.03 1.98 3hpyA1 PRO 245 HD2 -0.03 0.06 0.16 -0.04 3.68 3.84 3hpyA1 PRO 245 HD3 -0.06 0.11 0.19 -0.04 3.65 3.86 3hpyA1 THR 246 H 0.14 0.33 0.44 -0.55 8.28 8.63 3hpyA1 THR 246 HA 0.02 0.03 0.48 -0.75 4.39 4.17 3hpyA1 THR 246 HB -0.06 0.16 -0.29 -0.04 4.32 4.09 3hpyA1 THR 246 HG23 -0.25 0.04 -0.28 -0.04 1.22 0.70 3hpyA1 ARG 247 H -0.16 0.19 0.13 -0.55 8.46 8.07 3hpyA1 ARG 247 HA -0.17 0.09 0.64 -0.75 4.34 4.14 3hpyA1 ARG 247 HB2 -0.24 0.00 -0.04 -0.04 1.90 1.58 3hpyA1 ARG 247 HB3 -0.15 0.05 0.04 -0.04 1.80 1.69 3hpyA1 ARG 247 HG2 -0.08 0.05 -0.17 -0.04 1.67 1.44 3hpyA1 ARG 247 HG3 -0.07 -0.07 -0.50 -0.04 1.67 0.99 3hpyA1 ARG 247 HD2 -0.02 -0.12 -0.17 -0.04 3.22 2.87 3hpyA1 ARG 247 HD3 -0.08 -0.02 -0.34 -0.04 3.22 2.74 3hpyA1 HIS 248 H -0.02 0.42 0.04 -0.55 8.41 8.30 3hpyA1 HIS 248 HA -0.20 0.19 0.48 -0.75 4.63 4.35 3hpyA1 HIS 248 HB2 -0.11 0.06 0.14 -0.04 3.26 3.32 3hpyA1 HIS 248 HB3 -0.23 -0.19 -0.15 -0.04 3.20 2.59 3hpyA1 HIS 248 HD2 -0.06 0.10 -0.23 -0.04 6.97 6.73 3hpyA1 HIS 248 HE1 -0.14 0.01 -0.18 -0.04 7.75 7.39 3hpyA1 GLY 249 H -0.01 -0.07 0.03 -0.55 8.43 7.83 3hpyA1 GLY 249 HA2 0.04 0.06 0.36 -0.51 4.01 3.97 3hpyA1 GLY 249 HA3 -0.21 0.36 0.78 -0.51 4.01 4.44 3hpyA1 VAL 250 H -0.60 0.37 -0.46 -0.55 8.24 7.00 3hpyA1 VAL 250 HA -0.79 0.14 0.29 -0.75 4.13 3.02 3hpyA1 VAL 250 HB -1.24 0.02 0.02 -0.04 2.12 0.87 3hpyA1 VAL 250 HG13 -1.42 0.03 -0.08 -0.04 0.97 -0.54 3hpyA1 VAL 250 HG23 -0.56 0.02 -0.24 -0.04 0.95 0.12 3hpyA1 THR 251 H -0.11 -0.51 -1.10 -0.55 8.28 6.01 3hpyA1 THR 251 HA -0.17 0.18 0.30 -0.75 4.39 3.95 3hpyA1 THR 251 HB -0.61 0.08 -0.55 -0.04 4.32 3.20 3hpyA1 THR 251 HG23 -0.10 -0.03 -0.32 -0.04 1.22 0.73 3hpyA1 ARG 252 H 0.02 -0.30 -0.08 -0.55 8.46 7.56 3hpyA1 ARG 252 HA 0.06 -0.04 0.34 -0.75 4.34 3.95 3hpyA1 ARG 252 HB2 0.23 0.17 -0.24 -0.04 1.90 2.02 3hpyA1 ARG 252 HB3 0.14 -0.01 0.21 -0.04 1.80 2.10 3hpyA1 ARG 252 HG2 0.15 -0.01 0.06 -0.04 1.67 1.83 3hpyA1 ARG 252 HG3 0.25 0.09 -0.08 -0.04 1.67 1.88 3hpyA1 ARG 252 HD2 0.11 0.04 -0.02 -0.04 3.22 3.31 3hpyA1 ARG 252 HD3 0.37 0.03 -0.09 -0.04 3.22 3.48 3hpyA1 GLY 253 H 0.09 -0.04 -0.21 -0.55 8.43 7.73 3hpyA1 GLY 253 HA2 0.12 0.14 0.94 -0.51 4.01 4.71 3hpyA1 GLY 253 HA3 0.29 0.17 0.06 -0.51 4.01 4.01 3hpyA1 CYS 254 H 0.11 0.26 0.27 -0.55 8.50 8.58 3hpyA1 CYS 254 HA -0.06 0.20 0.71 -0.75 4.58 4.68 3hpyA1 CYS 254 HB2 0.35 -0.05 0.04 -0.04 2.97 3.27 3hpyA1 CYS 254 HB3 0.05 0.02 0.10 -0.04 2.97 3.10 3hpyA1 THR 255 H 0.14 0.37 0.41 -0.55 8.28 8.65 3hpyA1 THR 255 HA 0.20 0.14 0.62 -0.75 4.39 4.59 3hpyA1 THR 255 HB 0.15 0.18 -0.26 -0.04 4.32 4.35 3hpyA1 THR 255 HG23 -0.78 -0.01 -0.35 -0.04 1.22 0.05 3hpyA1 ILE 256 H 0.06 0.37 0.24 -0.55 8.25 8.37 3hpyA1 ILE 256 HA -0.13 0.36 0.74 -0.75 4.18 4.40 3hpyA1 ILE 256 HB -0.03 -0.05 0.08 -0.04 1.89 1.85 3hpyA1 ILE 256 HG12 -0.05 0.01 -0.18 -0.04 1.49 1.24 3hpyA1 ILE 256 HG13 0.01 -0.13 -0.51 -0.04 1.21 0.54 3hpyA1 ILE 256 HG23 -0.12 -0.01 -0.24 -0.04 0.93 0.52 3hpyA1 ILE 256 HD13 -0.07 -0.00 -0.05 -0.04 0.88 0.71 3hpyA1 TYR 257 H -0.18 0.75 0.26 -0.55 8.29 8.56 3hpyA1 TYR 257 HA -0.45 0.25 1.02 -0.75 4.56 4.63 3hpyA1 TYR 257 HB2 -0.37 -0.17 0.25 -0.04 3.06 2.72 3hpyA1 TYR 257 HB3 -0.60 0.02 0.02 -0.04 2.98 2.38 3hpyA1 TYR 257 HD2 -0.24 0.05 -0.14 -0.04 7.15 6.77 3hpyA1 TYR 257 HE2 -0.05 -0.02 -0.17 -0.04 6.85 6.57 3hpyA1 ALA 258 H -0.83 0.70 0.36 -0.55 8.40 8.09 3hpyA1 ALA 258 HA -0.50 0.06 0.98 -0.75 4.34 4.13 3hpyA1 ALA 258 HB3 -0.57 0.01 -0.12 -0.04 1.41 0.70 3hpyA1 TRP 259 H 0.11 0.75 0.28 -0.55 7.97 8.57 3hpyA1 TRP 259 HA 0.02 0.19 1.08 -0.75 4.62 5.15 3hpyA1 TRP 259 HB2 -0.05 0.05 0.06 -0.04 3.23 3.24 3hpyA1 TRP 259 HB3 -0.06 0.06 -0.10 -0.04 3.23 3.09 3hpyA1 TRP 259 HD1 -0.07 -0.05 -0.49 -0.04 7.22 6.57 3hpyA1 TRP 259 HE1 -0.14 0.03 -0.05 -0.04 10.20 10.01 3hpyA1 TRP 259 HE3 -0.05 0.03 -0.41 -0.04 7.59 7.12 3hpyA1 TRP 259 HZ2 -0.06 0.00 -0.06 -0.04 7.44 7.28 3hpyA1 TRP 259 HZ3 -0.03 0.17 -0.34 -0.04 7.13 6.88 3hpyA1 TRP 259 HH2 -0.02 0.01 -0.06 -0.04 7.19 7.08 3hpyA1 ASP 260 H 0.27 0.56 0.18 -0.55 8.40 8.86 3hpyA1 ASP 260 HA -0.81 0.13 0.48 -0.75 4.63 3.68 3hpyA1 ASP 260 HB2 0.15 0.57 0.33 -0.04 2.71 3.72 3hpyA1 ASP 260 HB3 0.01 -0.51 0.12 -0.04 2.70 2.28 3hpyA1 PRO 261 HA -0.13 0.20 0.46 -0.51 4.44 4.45 3hpyA1 PRO 261 HB2 -0.09 -0.08 -0.01 -0.04 2.28 2.07 3hpyA1 PRO 261 HB3 -0.07 0.08 0.11 -0.04 2.02 2.09 3hpyA1 PRO 261 HG2 -0.12 0.08 0.09 -0.04 2.03 2.05 3hpyA1 PRO 261 HG3 -0.26 0.15 0.09 -0.04 2.03 1.97 3hpyA1 PRO 261 HD2 -0.52 0.03 0.23 -0.04 3.68 3.38 3hpyA1 PRO 261 HD3 -1.82 0.20 0.24 -0.04 3.65 2.23 3hpyA1 SER 262 H -0.07 0.02 -0.28 -0.55 8.46 7.58 3hpyA1 SER 262 HA -0.03 0.21 0.70 -0.75 4.49 4.61 3hpyA1 SER 262 HB2 0.03 0.05 0.07 -0.04 3.95 4.06 3hpyA1 SER 262 HB3 0.01 0.06 0.17 -0.04 3.93 4.13 3hpyA1 GLY 263 H -0.02 0.26 -0.43 -0.55 8.43 7.70 3hpyA1 GLY 263 HA2 -0.10 0.11 0.21 -0.51 4.01 3.72 3hpyA1 GLY 263 HA3 -0.08 0.20 0.74 -0.51 4.01 4.36 3hpyA1 ASN 264 H 0.11 -0.08 0.00 -0.55 8.53 8.01 3hpyA1 ASN 264 HA 0.13 0.20 0.71 -0.75 4.76 5.04 3hpyA1 ASN 264 HB2 0.22 -0.11 0.11 -0.04 2.88 3.06 3hpyA1 ASN 264 HB3 0.18 0.10 -0.05 -0.04 2.79 2.99 3hpyA1 ASN 264 HD21 0.06 0.51 0.07 -0.04 7.03 7.62 3hpyA1 ASN 264 HD22 0.16 -0.11 -0.04 -0.04 7.74 7.71 3hpyA1 ARG 265 H 0.12 0.25 0.19 -0.55 8.46 8.46 3hpyA1 ARG 265 HA -0.11 0.25 0.79 -0.75 4.34 4.52 3hpyA1 ARG 265 HB2 -0.21 -0.05 0.12 -0.04 1.90 1.72 3hpyA1 ARG 265 HB3 -0.27 0.39 0.32 -0.04 1.80 2.21 3hpyA1 ARG 265 HG2 -0.63 0.07 -0.02 -0.04 1.67 1.04 3hpyA1 ARG 265 HG3 -1.03 -0.06 -0.04 -0.04 1.67 0.50 3hpyA1 ARG 265 HD2 -0.84 0.12 -0.13 -0.04 3.22 2.33 3hpyA1 ARG 265 HD3 -1.37 -0.08 -0.11 -0.04 3.22 1.62 3hpyA1 PHE 266 H -0.33 0.70 0.45 -0.55 8.34 8.61 3hpyA1 PHE 266 HA 0.12 0.18 0.94 -0.75 4.62 5.11 3hpyA1 PHE 266 HB2 0.36 0.01 0.05 -0.04 3.15 3.52 3hpyA1 PHE 266 HB3 0.24 -0.04 -0.13 -0.04 3.06 3.09 3hpyA1 PHE 266 HD2 0.09 0.06 -0.25 -0.04 7.28 7.14 3hpyA1 PHE 266 HE2 0.06 0.06 -0.38 -0.04 7.38 7.08 3hpyA1 PHE 266 HZ 0.18 0.03 -0.19 -0.04 7.32 7.30 3hpyA1 GLU 267 H 0.35 0.41 0.40 -0.55 8.60 9.21 3hpyA1 GLU 267 HA -0.02 0.39 1.10 -0.75 4.29 5.01 3hpyA1 GLU 267 HB2 -0.27 0.00 -0.16 -0.04 2.09 1.62 3hpyA1 GLU 267 HB3 0.15 -0.09 0.03 -0.04 1.99 2.03 3hpyA1 GLU 267 HG2 0.30 -0.02 -0.41 -0.04 2.34 2.17 3hpyA1 GLU 267 HG3 0.27 0.05 -0.14 -0.04 2.34 2.49 3hpyA1 THR 268 H 0.14 0.48 0.28 -0.55 8.28 8.64 3hpyA1 THR 268 HA 0.33 0.28 0.94 -0.75 4.39 5.18 3hpyA1 THR 268 HB 0.13 0.02 -0.04 -0.04 4.32 4.39 3hpyA1 THR 268 HG23 0.24 0.00 -0.14 -0.04 1.22 1.28 3hpyA1 PHE 269 H 0.34 0.63 0.28 -0.55 8.34 9.04 3hpyA1 PHE 269 HA 0.13 0.07 0.64 -0.75 4.62 4.70 3hpyA1 PHE 269 HB2 0.16 0.76 0.30 -0.04 3.15 4.33 3hpyA1 PHE 269 HB3 0.18 -0.14 -0.29 -0.04 3.06 2.77 3hpyA1 PHE 269 HD2 0.17 0.05 -0.22 -0.04 7.28 7.23 3hpyA1 PHE 269 HE2 0.12 0.01 -0.30 -0.04 7.38 7.17 3hpyA1 PHE 269 HZ 0.13 0.03 -0.16 -0.04 7.32 7.27 3hpyA1 MET 270 H 0.12 0.42 0.19 -0.55 8.47 8.65 3hpyA1 MET 270 HA -0.57 0.15 0.59 -0.75 4.52 3.94 3hpyA1 MET 270 HB2 -0.07 0.14 0.02 -0.04 2.15 2.20 3hpyA1 MET 270 HB3 -0.10 0.01 -0.28 -0.04 2.03 1.63 3hpyA1 MET 270 HG2 0.09 -0.05 -0.69 -0.04 2.63 1.94 3hpyA1 MET 270 HG3 0.14 -0.07 -0.25 -0.04 2.56 2.33 3hpyA1 MET 270 HE3 0.05 0.04 -0.07 -0.04 2.10 2.08 3hpyA1 GLY 271 H -0.07 0.20 0.18 -0.55 8.43 8.20 3hpyA1 GLY 271 HA2 0.04 0.06 0.42 -0.51 4.01 4.01 3hpyA1 GLY 271 HA3 0.07 0.05 0.94 -0.51 4.01 4.56 3hpyA1 GLY 272 H 0.04 0.12 0.19 -0.55 8.43 8.24 3hpyA1 GLY 272 HA2 -0.02 0.13 0.32 -0.51 4.01 3.93 3hpyA1 GLY 272 HA3 -0.03 0.18 0.87 -0.51 4.01 4.51 3hpyA1 TYR 273 H -0.36 0.11 0.12 -0.55 8.29 7.61 3hpyA1 TYR 273 HA -0.20 0.13 0.70 -0.75 4.56 4.43 3hpyA1 TYR 273 HB2 0.07 -0.09 0.14 -0.04 3.06 3.15 3hpyA1 TYR 273 HB3 0.02 -0.02 0.08 -0.04 2.98 3.02 3hpyA1 TYR 273 HD2 0.09 -0.03 -0.15 -0.04 7.15 7.02 3hpyA1 TYR 273 HE2 0.10 0.00 -0.11 -0.04 6.85 6.80 3hpyA1 HIS 274 H 0.41 0.08 0.03 -0.55 8.41 8.39 3hpyA1 HIS 274 HA 0.13 0.38 1.05 -0.75 4.63 5.44 3hpyA1 HIS 274 HB2 0.23 -0.08 0.20 -0.04 3.26 3.57 3hpyA1 HIS 274 HB3 0.11 0.09 0.09 -0.04 3.20 3.45 3hpyA1 HIS 274 HD2 0.17 -0.06 0.01 -0.04 6.97 7.05 3hpyA1 HIS 274 HE1 0.10 -0.03 -0.06 -0.04 7.75 7.71 3hpyA1 PRO 275 HA 0.37 -0.02 0.42 -0.51 4.44 4.70 3hpyA1 PRO 275 HB2 0.42 0.10 -0.12 -0.04 2.28 2.65 3hpyA1 PRO 275 HB3 0.58 -0.04 -0.01 -0.04 2.02 2.51 3hpyA1 PRO 275 HG2 0.11 0.07 -0.46 -0.04 2.03 1.71 3hpyA1 PRO 275 HG3 0.05 0.04 -0.25 -0.04 2.03 1.83 3hpyA1 PRO 275 HD2 0.04 0.33 -0.09 -0.04 3.68 3.92 3hpyA1 PRO 275 HD3 -0.02 -0.03 -0.29 -0.04 3.65 3.27 3hpyA1 TYR 276 H -0.53 0.15 0.21 -0.55 8.29 7.57 3hpyA1 TYR 276 HA -0.08 0.30 0.78 -0.75 4.56 4.81 3hpyA1 TYR 276 HB2 -0.80 -0.08 0.07 -0.04 3.06 2.21 3hpyA1 TYR 276 HB3 -0.29 -0.05 0.07 -0.04 2.98 2.66 3hpyA1 TYR 276 HD2 -0.18 -0.00 -0.05 -0.04 7.15 6.87 3hpyA1 TYR 276 HE2 -0.09 -0.02 -0.02 -0.04 6.85 6.69 3hpyA1 PRO 277 HA -1.54 0.10 0.32 -0.51 4.44 2.81 3hpyA1 PRO 277 HB2 -0.17 -0.02 -0.02 -0.04 2.28 2.02 3hpyA1 PRO 277 HB3 -0.29 0.07 0.05 -0.04 2.02 1.81 3hpyA1 PRO 277 HG2 -0.06 0.05 0.03 -0.04 2.03 2.01 3hpyA1 PRO 277 HG3 -0.21 0.13 0.03 -0.04 2.03 1.94 3hpyA1 PRO 277 HD2 0.03 0.04 0.14 -0.04 3.68 3.85 3hpyA1 PRO 277 HD3 -0.04 0.23 0.19 -0.04 3.65 3.99 3hpyA1 ASP 278 H -0.13 -0.02 -0.51 -0.55 8.40 7.19 3hpyA1 ASP 278 HA -0.01 0.17 0.61 -0.75 4.63 4.64 3hpyA1 ASP 278 HB2 0.06 -0.02 0.08 -0.04 2.71 2.79 3hpyA1 ASP 278 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.65 3hpyA1 TYR 279 H 0.07 0.61 -0.08 -0.55 8.29 8.32 3hpyA1 TYR 279 HA 0.05 -0.00 0.54 -0.75 4.56 4.39 3hpyA1 TYR 279 HB2 0.19 0.09 0.10 -0.04 3.06 3.40 3hpyA1 TYR 279 HB3 0.11 0.11 0.05 -0.04 2.98 3.21 3hpyA1 TYR 279 HD2 0.13 0.01 -0.11 -0.04 7.15 7.14 3hpyA1 TYR 279 HE2 0.13 0.02 -0.04 -0.04 6.85 6.91 3hpyA1 GLU 280 H 0.09 0.01 0.19 -0.55 8.60 8.35 3hpyA1 GLU 280 HA 0.11 0.15 0.65 -0.75 4.29 4.46 3hpyA1 GLU 280 HB2 0.02 -0.09 0.14 -0.04 2.09 2.11 3hpyA1 GLU 280 HB3 0.03 0.07 0.04 -0.04 1.99 2.09 3hpyA1 GLU 280 HG2 0.05 0.03 0.00 -0.04 2.34 2.38 3hpyA1 GLU 280 HG3 0.02 -0.07 0.04 -0.04 2.34 2.29 3hpyA1 PRO 281 HA 0.16 0.27 0.55 -0.51 4.44 4.91 3hpyA1 PRO 281 HB2 0.11 -0.01 -0.28 -0.04 2.28 2.05 3hpyA1 PRO 281 HB3 0.15 0.18 -0.30 -0.04 2.02 2.01 3hpyA1 PRO 281 HG2 0.07 -0.06 -0.03 -0.04 2.03 1.96 3hpyA1 PRO 281 HG3 0.10 -0.05 -0.02 -0.04 2.03 2.01 3hpyA1 PRO 281 HD2 0.09 -0.01 0.22 -0.04 3.68 3.93 3hpyA1 PRO 281 HD3 0.15 0.25 0.18 -0.04 3.65 4.19 3hpyA1 LEU 282 H 0.10 0.60 0.41 -0.55 8.37 8.94 3hpyA1 LEU 282 HA -0.08 0.09 0.72 -0.75 4.35 4.32 3hpyA1 LEU 282 HB2 0.06 -0.03 0.12 -0.04 1.64 1.75 3hpyA1 LEU 282 HB3 -0.17 -0.03 0.11 -0.04 1.64 1.51 3hpyA1 LEU 282 HG 0.05 0.13 0.08 -0.04 1.64 1.86 3hpyA1 LEU 282 HD13 -0.12 -0.02 -0.02 -0.04 0.93 0.73 3hpyA1 LEU 282 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.67 3hpyA1 SER 283 H -0.25 0.21 0.20 -0.55 8.46 8.07 3hpyA1 SER 283 HA 0.02 0.21 1.02 -0.75 4.49 4.99 3hpyA1 SER 283 HB2 -0.00 -0.06 -0.01 -0.04 3.95 3.84 3hpyA1 SER 283 HB3 -0.03 0.08 -0.24 -0.04 3.93 3.69 3hpyA1 TRP 284 H 0.14 0.43 0.33 -0.55 7.97 8.33 3hpyA1 TRP 284 HA -0.03 0.14 0.90 -0.75 4.62 4.88 3hpyA1 TRP 284 HB2 -0.17 -0.00 0.12 -0.04 3.23 3.13 3hpyA1 TRP 284 HB3 -0.02 0.06 -0.07 -0.04 3.23 3.16 3hpyA1 TRP 284 HD1 -0.24 0.08 -0.22 -0.04 7.22 6.80 3hpyA1 TRP 284 HE1 -0.18 0.03 -0.14 -0.04 10.20 9.87 3hpyA1 TRP 284 HE3 0.01 -0.02 -0.08 -0.04 7.59 7.46 3hpyA1 TRP 284 HZ2 -0.06 0.24 -0.21 -0.04 7.44 7.37 3hpyA1 TRP 284 HZ3 -0.02 0.02 -0.03 -0.04 7.13 7.06 3hpyA1 TRP 284 HH2 -0.04 -0.03 -0.08 -0.04 7.19 7.01 3hpyA1 THR 285 H 0.17 0.16 0.11 -0.55 8.28 8.17 3hpyA1 THR 285 HA 0.13 0.10 0.58 -0.75 4.39 4.45 3hpyA1 THR 285 HB 0.12 0.01 0.07 -0.04 4.32 4.47 3hpyA1 THR 285 HG23 0.03 0.04 0.02 -0.04 1.22 1.27 3hpyA1 TYR 286 H 0.25 0.19 0.00 -0.55 8.29 8.18 3hpyA1 TYR 286 HA 0.17 0.15 0.29 -0.75 4.56 4.42 3hpyA1 TYR 286 HB2 0.08 0.10 -0.16 -0.04 3.06 3.04 3hpyA1 TYR 286 HB3 0.08 -0.08 0.06 -0.04 2.98 3.00 3hpyA1 TYR 286 HD2 0.10 0.04 -0.02 -0.04 7.15 7.22 3hpyA1 TYR 286 HE2 0.10 0.01 -0.00 -0.04 6.85 6.92 3hpyA1 ASP 287 H 0.23 0.08 -0.12 -0.55 8.40 8.04 3hpyA1 ASP 287 HA 0.02 0.12 0.37 -0.75 4.63 4.39 3hpyA1 ASP 287 HB2 0.08 0.06 -0.06 -0.04 2.71 2.75 3hpyA1 ASP 287 HB3 0.13 0.02 0.08 -0.04 2.70 2.89 3hpyA1 ASN 288 H 0.15 0.02 -0.37 -0.55 8.53 7.77 3hpyA1 ASN 288 HA 0.10 0.08 0.42 -0.75 4.76 4.61 3hpyA1 ASN 288 HB2 0.15 -0.07 0.07 -0.04 2.88 2.98 3hpyA1 ASN 288 HB3 0.30 0.02 0.05 -0.04 2.79 3.11 3hpyA1 ASN 288 HD21 0.17 0.01 0.03 -0.04 7.03 7.20 3hpyA1 ASN 288 HD22 0.11 -0.03 0.03 -0.04 7.74 7.81 3hpyA1 PHE 289 H 0.19 0.34 -0.63 -0.55 8.34 7.68 3hpyA1 PHE 289 HA -0.15 0.04 0.25 -0.75 4.62 4.01 3hpyA1 PHE 289 HB2 0.03 -0.03 -0.10 -0.04 3.15 3.00 3hpyA1 PHE 289 HB3 -0.18 0.23 0.11 -0.04 3.06 3.17 3hpyA1 PHE 289 HD2 -0.23 0.01 -0.04 -0.04 7.28 6.97 3hpyA1 PHE 289 HE2 -0.12 -0.02 -0.08 -0.04 7.38 7.12 3hpyA1 PHE 289 HZ 0.25 -0.01 -0.11 -0.04 7.32 7.41