============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TYR 11 0.840 37.849 3.060 1.796 -99.200 -91.000 PHE 15 1.000 42.297 -3.974 8.472 -99.200 -91.000 PHE 23 1.000 50.320 12.809 24.082 -99.200 -91.000 HIS 25 0.900 53.804 24.030 26.273 -99.200 -91.000 HIS 40 0.900 36.760 16.770 35.307 -99.200 -91.000 PHE 48 1.000 35.829 -3.225 24.902 -99.200 -91.000 PHE 52 1.000 32.426 -18.785 24.149 -99.200 -91.000 PHE 60 1.000 37.130 -24.701 18.938 -99.200 -91.000 PHE 71 1.000 37.691 -19.140 16.936 -99.200 -91.000 TYR 75 0.840 37.260 -13.899 18.160 -99.200 -91.000 PHE 76 1.000 37.991 -16.565 23.441 -99.200 -91.000 HIS 81 0.900 40.801 -8.761 18.473 -99.200 -91.000 TYR 83 0.840 36.474 -10.864 21.768 -99.200 -91.000 PHE 95 1.000 23.665 -17.148 13.277 -99.200 -91.000 TYR 100 0.840 20.122 -26.767 21.531 -99.200 -91.000 TYR 102 0.840 19.443 -26.838 28.203 -99.200 -91.000 PHE 116 1.000 21.647 -29.327 30.942 -99.200 -91.000 HIS 122 0.900 26.819 -30.011 18.293 -99.200 -91.000 HIS 136 0.900 41.241 -14.887 36.421 -99.200 -91.000 TRP 144 1.040 17.941 -16.256 20.723 -99.200 -91.000 TRP6 144 1.020 19.864 -15.763 22.013 -99.200 -91.000 PHE 149 1.000 7.567 -28.935 28.994 -99.200 -91.000 TYR 167 0.840 6.019 -16.386 34.559 -99.200 -91.000 TRP 170 1.040 12.257 -20.128 31.231 -99.200 -91.000 TRP6 170 1.020 13.704 -21.592 30.058 -99.200 -91.000 TYR 177 0.840 22.938 -22.598 30.767 -99.200 -91.000 TYR 181 0.840 26.731 -24.449 29.993 -99.200 -91.000 HIS 184 0.900 29.926 -30.626 31.912 -99.200 -91.000 TRP 203 1.040 15.322 -16.171 15.346 -99.200 -91.000 TRP6 203 1.020 15.580 -14.870 13.384 -99.200 -91.000 TYR 208 0.840 9.448 -13.934 29.537 -99.200 -91.000 PHE 216 1.000 11.858 -16.592 34.677 -99.200 -91.000 TYR 220 0.840 7.961 -17.206 39.670 -99.200 -91.000 TYR 236 0.840 23.490 -6.898 32.671 -99.200 -91.000 TRP 238 1.040 15.583 -3.100 25.668 -99.200 -91.000 TRP6 238 1.020 13.343 -3.161 24.894 -99.200 -91.000 HIS 240 0.900 13.973 -5.876 20.670 -99.200 -91.000 TRP 248 1.040 11.672 -3.582 29.198 -99.200 -91.000 TRP6 248 1.020 9.850 -4.670 28.153 -99.200 -91.000 PHE 253 1.000 15.772 -0.798 36.342 -99.200 -91.000 TYR 259 0.840 17.335 1.337 41.779 -99.200 -91.000 PHE 267 1.000 22.981 -0.800 24.914 -99.200 -91.000 HIS 268 0.900 19.952 -7.664 21.406 -99.200 -91.000 TRP 269 1.040 24.278 -3.738 15.691 -99.200 -91.000 TRP6 269 1.020 26.647 -3.742 15.726 -99.200 -91.000 TYR 270 0.840 20.646 -7.084 15.655 -99.200 -91.000 HIS 274 0.900 16.723 5.058 17.934 -99.200 -91.000 PHE 275 1.000 25.240 6.157 18.963 -99.200 -91.000 TYR 280 0.840 15.853 10.600 30.352 -99.200 -91.000 PHE 292 1.000 26.220 -3.965 21.066 -99.200 -91.000 HIS 309 0.900 29.665 -6.177 6.541 -99.200 -91.000 TRP 310 1.040 36.655 0.464 9.543 -99.200 -91.000 TRP6 310 1.020 38.519 -0.429 10.697 -99.200 -91.000 HIS 311 0.900 29.840 4.055 9.643 -99.200 -91.000 TYR 313 0.840 30.918 -5.503 14.400 -99.200 -91.000 HIS 315 0.900 27.924 5.987 13.973 -99.200 -91.000 PHE 321 1.000 32.193 0.731 25.253 -99.200 -91.000 PHE 328 1.000 31.501 -5.058 20.884 -99.200 -91.000 TRP 331 1.040 24.340 -13.292 16.820 -99.200 -91.000 TRP6 331 1.020 23.866 -14.597 18.746 -99.200 -91.000 HIS 343 0.900 16.395 -22.976 14.135 -99.200 -91.000 TYR 354 0.840 37.799 -24.001 9.512 -99.200 -91.000 HIS 365 0.900 38.140 -4.723 5.897 -99.200 -91.000 TRP 367 1.040 39.554 -10.678 15.103 -99.200 -91.000 TRP6 367 1.020 41.856 -10.132 15.158 -99.200 -91.000 TYR 368 0.840 42.353 -7.275 10.944 -99.200 -91.000 HIS 372 0.900 42.037 0.644 15.697 -99.200 -91.000 PHE 373 1.000 36.113 1.056 20.963 -99.200 -91.000 TYR 376 0.840 45.365 -1.637 21.481 -99.200 -91.000 TYR 389 0.840 38.386 19.355 14.248 -99.200 -91.000 PHE 398 1.000 36.983 3.193 26.533 -99.200 -91.000 TYR 410 0.840 34.815 5.340 11.839 -99.200 -91.000 TRP 442 1.040 48.174 10.114 27.152 -99.200 -91.000 TRP6 442 1.020 46.127 9.878 25.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wnwB1 MET 1 HA 0.06 -0.03 0.25 -0.75 4.52 4.04 2wnwB1 MET 1 HB2 -0.05 -0.05 0.05 -0.04 2.15 2.06 2wnwB1 MET 1 HB3 -0.09 -0.10 0.05 -0.04 2.03 1.85 2wnwB1 MET 1 HG2 -0.21 0.00 -0.16 -0.04 2.63 2.23 2wnwB1 MET 1 HG3 0.05 0.21 0.05 -0.04 2.56 2.83 2wnwB1 MET 1 HE3 -1.34 -0.01 -0.10 -0.04 2.10 0.60 2wnwB1 LYS 2 H 0.13 0.11 0.17 -0.55 8.42 8.27 2wnwB1 LYS 2 HA 0.17 0.14 1.11 -0.75 4.32 4.99 2wnwB1 LYS 2 HB2 0.09 -0.04 0.11 -0.04 1.87 1.99 2wnwB1 LYS 2 HB3 0.08 0.03 0.26 -0.04 1.79 2.13 2wnwB1 LYS 2 HG2 0.06 0.03 0.02 -0.04 1.46 1.53 2wnwB1 LYS 2 HG3 0.07 -0.01 -0.08 -0.04 1.46 1.40 2wnwB1 LYS 2 HD2 0.05 -0.01 0.02 -0.04 1.69 1.70 2wnwB1 LYS 2 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 2wnwB1 LYS 2 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 2wnwB1 LYS 2 HE3 0.04 0.02 -0.01 -0.04 2.99 2.99 2wnwB1 GLY 3 H 0.11 0.61 0.43 -0.55 8.43 9.03 2wnwB1 GLY 3 HA2 0.21 0.05 0.63 -0.51 4.01 4.39 2wnwB1 GLY 3 HA3 0.28 0.09 0.44 -0.51 4.01 4.31 2wnwB1 ARG 4 H 0.13 0.65 0.42 -0.55 8.46 9.11 2wnwB1 ARG 4 HA 0.02 0.18 1.08 -0.75 4.34 4.86 2wnwB1 ARG 4 HB2 0.01 -0.00 0.13 -0.04 1.90 1.99 2wnwB1 ARG 4 HB3 -0.01 0.01 -0.03 -0.04 1.80 1.74 2wnwB1 ARG 4 HG2 0.04 0.00 -0.08 -0.04 1.67 1.58 2wnwB1 ARG 4 HG3 0.05 -0.02 -0.15 -0.04 1.67 1.52 2wnwB1 ARG 4 HD2 0.03 -0.01 -0.07 -0.04 3.22 3.13 2wnwB1 ARG 4 HD3 0.04 -0.02 -0.06 -0.04 3.22 3.14 2wnwB1 LEU 5 H -0.01 0.58 0.33 -0.55 8.37 8.72 2wnwB1 LEU 5 HA -0.03 0.26 1.08 -0.75 4.35 4.91 2wnwB1 LEU 5 HB2 -0.06 -0.03 -0.09 -0.04 1.64 1.43 2wnwB1 LEU 5 HB3 -0.03 0.02 0.12 -0.04 1.64 1.71 2wnwB1 LEU 5 HG 0.00 -0.00 -0.33 -0.04 1.64 1.27 2wnwB1 LEU 5 HD13 -0.03 0.02 -0.15 -0.04 0.93 0.73 2wnwB1 LEU 5 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 2wnwB1 ILE 6 H -0.05 0.74 0.31 -0.55 8.25 8.70 2wnwB1 ILE 6 HA 0.01 0.26 0.73 -0.75 4.18 4.44 2wnwB1 ILE 6 HB -0.17 -0.02 0.18 -0.04 1.89 1.84 2wnwB1 ILE 6 HG12 -0.19 0.06 -0.14 -0.04 1.49 1.18 2wnwB1 ILE 6 HG13 -0.05 -0.02 -0.25 -0.04 1.21 0.85 2wnwB1 ILE 6 HG23 0.02 0.00 -0.29 -0.04 0.93 0.62 2wnwB1 ILE 6 HD13 -0.35 -0.04 -0.25 -0.04 0.88 0.21 2wnwB1 SER 7 H 0.08 0.77 0.24 -0.55 8.46 9.00 2wnwB1 SER 7 HA 0.22 0.29 1.26 -0.75 4.49 5.50 2wnwB1 SER 7 HB2 0.05 -0.01 0.06 -0.04 3.95 4.00 2wnwB1 SER 7 HB3 0.07 -0.00 0.04 -0.04 3.93 4.00 2wnwB1 SER 8 H 0.24 0.74 0.46 -0.55 8.46 9.35 2wnwB1 SER 8 HA 0.08 0.37 1.12 -0.75 4.49 5.32 2wnwB1 SER 8 HB2 0.78 0.06 0.12 -0.04 3.95 4.87 2wnwB1 SER 8 HB3 0.42 -0.04 -0.04 -0.04 3.93 4.23 2wnwB1 ASP 9 H -0.30 0.63 0.17 -0.55 8.40 8.35 2wnwB1 ASP 9 HA -0.08 0.25 0.84 -0.75 4.63 4.89 2wnwB1 ASP 9 HB2 -0.06 0.12 -0.00 -0.04 2.71 2.72 2wnwB1 ASP 9 HB3 -0.18 -0.05 0.17 -0.04 2.70 2.60 2wnwB1 PRO 10 HA -0.82 0.06 0.39 -0.51 4.44 3.56 2wnwB1 PRO 10 HB2 -0.69 -0.06 -0.03 -0.04 2.28 1.46 2wnwB1 PRO 10 HB3 -2.19 0.04 0.04 -0.04 2.02 -0.13 2wnwB1 PRO 10 HG2 -0.39 -0.03 0.00 -0.04 2.03 1.56 2wnwB1 PRO 10 HG3 -0.48 0.28 0.02 -0.04 2.03 1.81 2wnwB1 PRO 10 HD2 -0.08 0.16 0.01 -0.04 3.68 3.74 2wnwB1 PRO 10 HD3 -0.32 0.22 -0.05 -0.04 3.65 3.46 2wnwB1 TYR 11 H -0.07 0.18 -0.23 -0.55 8.29 7.62 2wnwB1 TYR 11 HA -0.05 0.09 0.56 -0.75 4.56 4.41 2wnwB1 TYR 11 HB2 -0.08 -0.01 0.09 -0.04 3.06 3.02 2wnwB1 TYR 11 HB3 -0.05 0.03 -0.03 -0.04 2.98 2.89 2wnwB1 TYR 11 HD2 -0.03 0.08 0.00 -0.04 7.15 7.17 2wnwB1 TYR 11 HE2 0.01 0.01 -0.11 -0.04 6.85 6.72 2wnwB1 ARG 12 H -0.04 0.06 -0.09 -0.55 8.46 7.84 2wnwB1 ARG 12 HA -0.04 0.12 0.47 -0.75 4.34 4.13 2wnwB1 ARG 12 HB2 -0.11 -0.01 0.04 -0.04 1.90 1.78 2wnwB1 ARG 12 HB3 -0.08 0.05 0.09 -0.04 1.80 1.82 2wnwB1 ARG 12 HG2 -0.03 0.03 -0.02 -0.04 1.67 1.61 2wnwB1 ARG 12 HG3 -0.02 -0.08 0.01 -0.04 1.67 1.54 2wnwB1 ARG 12 HD2 -0.04 0.01 0.01 -0.04 3.22 3.16 2wnwB1 ARG 12 HD3 -0.04 0.03 0.01 -0.04 3.22 3.18 2wnwB1 GLN 13 H -0.33 0.00 -0.86 -0.55 8.47 6.73 2wnwB1 GLN 13 HA -1.10 -0.01 0.20 -0.75 4.36 2.69 2wnwB1 GLN 13 HB2 -0.11 0.11 -0.18 -0.04 2.15 1.93 2wnwB1 GLN 13 HB3 -0.09 -0.06 0.14 -0.04 2.02 1.97 2wnwB1 GLN 13 HG2 0.03 -0.05 0.01 -0.04 2.40 2.35 2wnwB1 GLN 13 HG3 -0.05 0.18 -0.24 -0.04 2.39 2.24 2wnwB1 GLN 13 HE21 0.06 -0.10 0.01 -0.04 6.97 6.90 2wnwB1 GLN 13 HE22 0.05 0.24 0.03 -0.04 7.69 7.97 2wnwB1 GLN 14 H -0.59 0.29 -0.13 -0.55 8.47 7.49 2wnwB1 GLN 14 HA -0.20 0.17 0.75 -0.75 4.36 4.33 2wnwB1 GLN 14 HB2 -0.18 -0.12 0.15 -0.04 2.15 1.96 2wnwB1 GLN 14 HB3 -0.10 0.06 0.04 -0.04 2.02 1.97 2wnwB1 GLN 14 HG2 -0.10 0.08 -0.08 -0.04 2.40 2.25 2wnwB1 GLN 14 HG3 -0.17 0.07 -0.39 -0.04 2.39 1.86 2wnwB1 GLN 14 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.84 2wnwB1 GLN 14 HE22 -0.05 0.04 -0.02 -0.04 7.69 7.62 2wnwB1 PHE 15 H -0.09 0.24 -0.01 -0.55 8.34 7.93 2wnwB1 PHE 15 HA -0.01 0.07 0.97 -0.75 4.62 4.90 2wnwB1 PHE 15 HB2 -0.44 0.05 -0.02 -0.04 3.15 2.71 2wnwB1 PHE 15 HB3 -0.02 0.05 -0.09 -0.04 3.06 2.96 2wnwB1 PHE 15 HD2 -0.36 0.07 -0.13 -0.04 7.28 6.81 2wnwB1 PHE 15 HE2 -0.80 0.02 -0.09 -0.04 7.38 6.47 2wnwB1 PHE 15 HZ -1.67 -0.01 -0.01 -0.04 7.32 5.60 2wnwB1 LEU 16 H 0.35 0.07 -0.02 -0.55 8.37 8.22 2wnwB1 LEU 16 HA 0.11 0.02 0.09 -0.75 4.35 3.81 2wnwB1 LEU 16 HB2 0.23 0.07 -0.14 -0.04 1.64 1.76 2wnwB1 LEU 16 HB3 0.13 0.05 0.06 -0.04 1.64 1.84 2wnwB1 LEU 16 HG 0.35 -0.17 -0.16 -0.04 1.64 1.62 2wnwB1 LEU 16 HD13 0.16 0.02 -0.11 -0.04 0.93 0.96 2wnwB1 LEU 16 HD23 -0.27 0.04 -0.17 -0.04 0.89 0.45 2wnwB1 VAL 17 H 0.10 0.62 -0.06 -0.55 8.24 8.34 2wnwB1 VAL 17 HA 0.06 0.10 0.68 -0.75 4.13 4.21 2wnwB1 VAL 17 HB 0.02 0.01 0.01 -0.04 2.12 2.13 2wnwB1 VAL 17 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 2wnwB1 VAL 17 HG23 0.03 0.11 0.08 -0.04 0.95 1.13 2wnwB1 GLU 18 H 0.05 0.15 0.24 -0.55 8.60 8.49 2wnwB1 GLU 18 HA 0.02 0.45 1.09 -0.75 4.29 5.10 2wnwB1 GLU 18 HB2 0.05 0.04 -0.01 -0.04 2.09 2.13 2wnwB1 GLU 18 HB3 0.04 -0.05 0.08 -0.04 1.99 2.02 2wnwB1 GLU 18 HG2 0.02 -0.04 -0.12 -0.04 2.34 2.15 2wnwB1 GLU 18 HG3 -0.00 0.02 -0.13 -0.04 2.34 2.18 2wnwB1 ARG 19 H 0.00 0.46 0.36 -0.55 8.46 8.73 2wnwB1 ARG 19 HA 0.01 0.04 0.61 -0.75 4.34 4.24 2wnwB1 ARG 19 HB2 0.00 -0.03 0.15 -0.04 1.90 1.98 2wnwB1 ARG 19 HB3 0.00 0.04 -0.26 -0.04 1.80 1.55 2wnwB1 ARG 19 HG2 -0.01 0.01 -0.04 -0.04 1.67 1.59 2wnwB1 ARG 19 HG3 -0.02 0.06 -0.36 -0.04 1.67 1.31 2wnwB1 ARG 19 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2wnwB1 ARG 19 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2wnwB1 ALA 20 H 0.01 0.09 0.20 -0.55 8.40 8.15 2wnwB1 ALA 20 HA 0.01 0.17 0.74 -0.75 4.34 4.51 2wnwB1 ALA 20 HB3 0.02 -0.00 0.15 -0.04 1.41 1.53 2wnwB1 VAL 21 H 0.01 0.73 0.47 -0.55 8.24 8.89 2wnwB1 VAL 21 HA -0.04 0.14 0.87 -0.75 4.13 4.35 2wnwB1 VAL 21 HB -0.07 0.02 -0.25 -0.04 2.12 1.78 2wnwB1 VAL 21 HG13 -0.13 0.01 -0.41 -0.04 0.97 0.40 2wnwB1 VAL 21 HG23 -0.14 -0.01 0.03 -0.04 0.95 0.79 2wnwB1 SER 22 H -0.09 0.21 0.19 -0.55 8.46 8.22 2wnwB1 SER 22 HA 0.05 0.17 1.04 -0.75 4.49 5.00 2wnwB1 SER 22 HB2 0.02 -0.05 -0.09 -0.04 3.95 3.79 2wnwB1 SER 22 HB3 -0.01 -0.09 0.06 -0.04 3.93 3.85 2wnwB1 PHE 23 H 0.28 0.70 0.31 -0.55 8.34 9.08 2wnwB1 PHE 23 HA -0.11 0.09 0.63 -0.75 4.62 4.48 2wnwB1 PHE 23 HB2 -0.08 0.19 0.10 -0.04 3.15 3.32 2wnwB1 PHE 23 HB3 -0.11 -0.08 0.01 -0.04 3.06 2.85 2wnwB1 PHE 23 HD2 -0.19 0.04 -0.36 -0.04 7.28 6.73 2wnwB1 PHE 23 HE2 -0.50 0.02 -0.29 -0.04 7.38 6.56 2wnwB1 PHE 23 HZ -1.97 -0.02 -0.26 -0.04 7.32 5.03 2wnwB1 SER 24 H 0.07 0.67 0.43 -0.55 8.46 9.08 2wnwB1 SER 24 HA 0.07 0.16 0.89 -0.75 4.49 4.85 2wnwB1 SER 24 HB2 0.00 -0.02 0.02 -0.04 3.95 3.91 2wnwB1 SER 24 HB3 0.03 -0.04 0.12 -0.04 3.93 4.00 2wnwB1 HIS 25 H 0.14 0.07 0.17 -0.55 8.41 8.24 2wnwB1 HIS 25 HA 0.01 0.21 0.62 -0.75 4.63 4.71 2wnwB1 HIS 25 HB2 0.01 -0.03 0.17 -0.04 3.26 3.37 2wnwB1 HIS 25 HB3 0.00 -0.07 0.12 -0.04 3.20 3.21 2wnwB1 HIS 25 HD2 -0.00 -0.04 -0.06 -0.04 6.97 6.82 2wnwB1 HIS 25 HE1 -0.00 -0.07 0.06 -0.04 7.75 7.70 2wnwB1 ARG 26 H -0.49 0.55 0.15 -0.55 8.46 8.11 2wnwB1 ARG 26 HA -0.11 -0.01 0.25 -0.75 4.34 3.72 2wnwB1 ARG 26 HB2 -0.12 0.05 -0.07 -0.04 1.90 1.73 2wnwB1 ARG 26 HB3 -0.15 -0.02 -0.34 -0.04 1.80 1.24 2wnwB1 ARG 26 HG2 -0.34 -0.04 0.02 -0.04 1.67 1.27 2wnwB1 ARG 26 HG3 -0.29 -0.07 -0.27 -0.04 1.67 1.00 2wnwB1 ARG 26 HD2 -0.09 0.12 -0.03 -0.04 3.22 3.19 2wnwB1 ARG 26 HD3 -0.09 -0.10 -0.08 -0.04 3.22 2.91 2wnwB1 GLN 27 H -0.07 0.10 0.09 -0.55 8.47 8.04 2wnwB1 GLN 27 HA -0.01 0.11 0.64 -0.75 4.36 4.35 2wnwB1 GLN 27 HB2 -0.04 0.06 0.00 -0.04 2.15 2.13 2wnwB1 GLN 27 HB3 -0.02 -0.13 0.09 -0.04 2.02 1.92 2wnwB1 GLN 27 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.36 2wnwB1 GLN 27 HG3 -0.03 0.04 -0.02 -0.04 2.39 2.34 2wnwB1 GLN 27 HE21 -0.04 -0.02 -0.06 -0.04 6.97 6.81 2wnwB1 GLN 27 HE22 -0.04 0.03 -0.06 -0.04 7.69 7.58 2wnwB1 ARG 28 H -0.01 0.07 0.11 -0.55 8.46 8.09 2wnwB1 ARG 28 HA -0.02 0.15 0.35 -0.75 4.34 4.06 2wnwB1 ARG 28 HB2 -0.00 -0.07 0.11 -0.04 1.90 1.90 2wnwB1 ARG 28 HB3 -0.01 -0.01 -0.04 -0.04 1.80 1.71 2wnwB1 ARG 28 HG2 0.01 0.05 -0.00 -0.04 1.67 1.69 2wnwB1 ARG 28 HG3 0.02 0.02 0.02 -0.04 1.67 1.68 2wnwB1 ARG 28 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 2wnwB1 ARG 28 HD3 0.01 0.01 -0.01 -0.04 3.22 3.20 2wnwB1 ASP 29 H -0.02 -0.03 -0.14 -0.55 8.40 7.66 2wnwB1 ASP 29 HA -0.03 -0.01 0.36 -0.75 4.63 4.21 2wnwB1 ASP 29 HB2 -0.03 -0.00 0.07 -0.04 2.71 2.71 2wnwB1 ASP 29 HB3 -0.04 0.04 0.01 -0.04 2.70 2.66 2wnwB1 CYS 30 H -0.03 0.05 0.13 -0.55 8.50 8.10 2wnwB1 CYS 30 HA -0.04 0.32 0.87 -0.75 4.58 4.97 2wnwB1 CYS 30 HB2 -0.02 -0.07 0.09 -0.04 2.97 2.93 2wnwB1 CYS 30 HB3 -0.02 -0.02 0.18 -0.04 2.97 3.07 2wnwB1 SER 31 H -0.07 0.04 -0.19 -0.55 8.46 7.69 2wnwB1 SER 31 HA -0.12 0.14 0.70 -0.75 4.49 4.46 2wnwB1 SER 31 HB2 -0.13 -0.01 0.07 -0.04 3.95 3.84 2wnwB1 SER 31 HB3 -0.07 -0.02 0.04 -0.04 3.93 3.84 2wnwB1 GLU 32 H -0.51 0.12 0.15 -0.55 8.60 7.81 2wnwB1 GLU 32 HA -2.60 0.01 0.33 -0.75 4.29 1.28 2wnwB1 GLU 32 HB2 -0.30 0.13 -0.12 -0.04 2.09 1.75 2wnwB1 GLU 32 HB3 -0.45 0.07 0.08 -0.04 1.99 1.65 2wnwB1 GLU 32 HG2 -0.47 0.01 0.02 -0.04 2.34 1.86 2wnwB1 GLU 32 HG3 -0.26 -0.09 -0.21 -0.04 2.34 1.74 2wnwB1 LEU 33 H -0.22 0.07 -0.17 -0.55 8.37 7.51 2wnwB1 LEU 33 HA -0.05 0.26 0.91 -0.75 4.35 4.72 2wnwB1 LEU 33 HB2 0.01 -0.06 -0.02 -0.04 1.64 1.52 2wnwB1 LEU 33 HB3 0.00 0.04 -0.10 -0.04 1.64 1.54 2wnwB1 LEU 33 HG -0.08 -0.01 -0.58 -0.04 1.64 0.93 2wnwB1 LEU 33 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 2wnwB1 LEU 33 HD23 -0.06 0.02 -0.16 -0.04 0.89 0.65 2wnwB1 ILE 34 H 0.04 0.71 0.18 -0.55 8.25 8.63 2wnwB1 ILE 34 HA 0.10 0.21 0.96 -0.75 4.18 4.70 2wnwB1 ILE 34 HB 0.06 -0.05 0.01 -0.04 1.89 1.87 2wnwB1 ILE 34 HG12 0.10 -0.02 0.04 -0.04 1.49 1.57 2wnwB1 ILE 34 HG13 0.17 -0.09 -0.26 -0.04 1.21 1.00 2wnwB1 ILE 34 HG23 0.06 0.01 -0.21 -0.04 0.93 0.75 2wnwB1 ILE 34 HD13 0.05 0.01 -0.18 -0.04 0.88 0.72 2wnwB1 SER 35 H 0.06 0.38 0.14 -0.55 8.46 8.50 2wnwB1 SER 35 HA 0.05 0.16 0.86 -0.75 4.49 4.80 2wnwB1 SER 35 HB2 0.05 -0.07 0.08 -0.04 3.95 3.97 2wnwB1 SER 35 HB3 0.04 0.07 0.03 -0.04 3.93 4.03 2wnwB1 VAL 36 H 0.08 0.73 0.41 -0.55 8.24 8.90 2wnwB1 VAL 36 HA 0.10 0.21 1.08 -0.75 4.13 4.77 2wnwB1 VAL 36 HB 0.24 0.03 -0.05 -0.04 2.12 2.29 2wnwB1 VAL 36 HG13 0.19 0.00 -0.27 -0.04 0.97 0.85 2wnwB1 VAL 36 HG23 0.27 0.02 -0.11 -0.04 0.95 1.09 2wnwB1 LEU 37 H 0.08 0.78 0.14 -0.55 8.37 8.83 2wnwB1 LEU 37 HA 0.05 0.13 0.91 -0.75 4.35 4.69 2wnwB1 LEU 37 HB2 0.14 0.07 0.15 -0.04 1.64 1.95 2wnwB1 LEU 37 HB3 0.10 -0.08 0.11 -0.04 1.64 1.74 2wnwB1 LEU 37 HG 0.07 0.06 -0.13 -0.04 1.64 1.60 2wnwB1 LEU 37 HD13 0.07 -0.06 -0.44 -0.04 0.93 0.46 2wnwB1 LEU 37 HD23 0.15 -0.01 -0.05 -0.04 0.89 0.94 2wnwB1 PRO 38 HA -0.02 0.11 0.29 -0.51 4.44 4.31 2wnwB1 PRO 38 HB2 -0.04 0.00 -0.03 -0.04 2.28 2.18 2wnwB1 PRO 38 HB3 -0.09 0.11 0.01 -0.04 2.02 2.01 2wnwB1 PRO 38 HG2 0.10 0.04 -0.03 -0.04 2.03 2.10 2wnwB1 PRO 38 HG3 0.07 0.05 -0.06 -0.04 2.03 2.05 2wnwB1 PRO 38 HD2 0.04 0.06 0.09 -0.04 3.68 3.83 2wnwB1 PRO 38 HD3 0.12 0.20 -0.44 -0.04 3.65 3.49 2wnwB1 ARG 39 H -0.09 0.03 -0.35 -0.55 8.46 7.49 2wnwB1 ARG 39 HA -0.10 0.11 0.36 -0.75 4.34 3.96 2wnwB1 ARG 39 HB2 -0.20 0.01 0.09 -0.04 1.90 1.76 2wnwB1 ARG 39 HB3 -0.13 -0.03 0.06 -0.04 1.80 1.66 2wnwB1 ARG 39 HG2 -0.30 -0.07 -0.06 -0.04 1.67 1.20 2wnwB1 ARG 39 HG3 -1.04 0.06 -0.24 -0.04 1.67 0.41 2wnwB1 ARG 39 HD2 -0.20 0.01 -0.02 -0.04 3.22 2.97 2wnwB1 ARG 39 HD3 -0.12 -0.01 -0.00 -0.04 3.22 3.04 2wnwB1 HIS 40 H -0.06 0.49 -0.35 -0.55 8.41 7.95 2wnwB1 HIS 40 HA 0.00 0.14 0.94 -0.75 4.63 4.97 2wnwB1 HIS 40 HB2 0.01 0.01 0.24 -0.04 3.26 3.47 2wnwB1 HIS 40 HB3 0.01 0.03 0.06 -0.04 3.20 3.25 2wnwB1 HIS 40 HD2 0.01 -0.03 -0.00 -0.04 6.97 6.91 2wnwB1 HIS 40 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 2wnwB1 ALA 41 H 0.07 0.16 0.09 -0.55 8.40 8.17 2wnwB1 ALA 41 HA 0.03 0.16 0.74 -0.75 4.34 4.53 2wnwB1 ALA 41 HB3 0.03 0.01 0.05 -0.04 1.41 1.45 2wnwB1 LEU 42 H 0.03 0.83 0.21 -0.55 8.37 8.89 2wnwB1 LEU 42 HA 0.03 0.12 0.80 -0.75 4.35 4.54 2wnwB1 LEU 42 HB2 0.02 0.05 0.11 -0.04 1.64 1.79 2wnwB1 LEU 42 HB3 0.03 -0.07 0.16 -0.04 1.64 1.71 2wnwB1 LEU 42 HG 0.02 0.04 -0.33 -0.04 1.64 1.33 2wnwB1 LEU 42 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.74 2wnwB1 LEU 42 HD23 0.02 0.02 -0.18 -0.04 0.89 0.71 2wnwB1 GLN 43 H 0.05 0.07 0.15 -0.55 8.47 8.19 2wnwB1 GLN 43 HA 0.05 0.11 0.50 -0.75 4.36 4.28 2wnwB1 GLN 43 HB2 0.07 0.07 0.15 -0.04 2.15 2.40 2wnwB1 GLN 43 HB3 0.06 -0.05 0.15 -0.04 2.02 2.14 2wnwB1 GLN 43 HG2 0.15 -0.01 -0.53 -0.04 2.40 1.98 2wnwB1 GLN 43 HG3 0.13 0.19 -0.31 -0.04 2.39 2.37 2wnwB1 GLN 43 HE21 0.17 0.40 0.15 -0.04 6.97 7.65 2wnwB1 GLN 43 HE22 0.26 0.47 -0.16 -0.04 7.69 8.22 2wnwB1 GLN 44 H 0.07 0.12 0.22 -0.55 8.47 8.34 2wnwB1 GLN 44 HA 0.09 0.25 0.87 -0.75 4.36 4.82 2wnwB1 GLN 44 HB2 0.05 -0.02 0.09 -0.04 2.15 2.23 2wnwB1 GLN 44 HB3 0.06 -0.07 0.09 -0.04 2.02 2.05 2wnwB1 GLN 44 HG2 0.05 -0.04 -0.12 -0.04 2.40 2.25 2wnwB1 GLN 44 HG3 0.05 0.31 -0.13 -0.04 2.39 2.58 2wnwB1 GLN 44 HE21 0.02 -0.12 0.06 -0.04 6.97 6.89 2wnwB1 GLN 44 HE22 0.03 0.53 0.19 -0.04 7.69 8.39 2wnwB1 ILE 45 H 0.10 0.73 0.24 -0.55 8.25 8.77 2wnwB1 ILE 45 HA 0.12 0.25 1.04 -0.75 4.18 4.84 2wnwB1 ILE 45 HB 0.10 -0.13 -0.15 -0.04 1.89 1.68 2wnwB1 ILE 45 HG12 0.06 -0.03 -0.21 -0.04 1.49 1.28 2wnwB1 ILE 45 HG13 0.07 0.17 0.04 -0.04 1.21 1.45 2wnwB1 ILE 45 HG23 0.33 0.05 -0.22 -0.04 0.93 1.06 2wnwB1 ILE 45 HD13 -0.09 -0.01 -0.39 -0.04 0.88 0.35 2wnwB1 ASP 46 H 0.03 0.79 0.39 -0.55 8.40 9.06 2wnwB1 ASP 46 HA 0.02 0.09 0.86 -0.75 4.63 4.85 2wnwB1 ASP 46 HB2 0.01 -0.01 0.08 -0.04 2.71 2.74 2wnwB1 ASP 46 HB3 0.02 -0.00 0.09 -0.04 2.70 2.77 2wnwB1 GLY 47 H -0.13 0.10 0.03 -0.55 8.43 7.88 2wnwB1 GLY 47 HA2 0.04 0.12 0.16 -0.51 4.01 3.83 2wnwB1 GLY 47 HA3 0.01 0.25 0.87 -0.51 4.01 4.63 2wnwB1 PHE 48 H 0.18 0.28 0.28 -0.55 8.34 8.53 2wnwB1 PHE 48 HA 0.09 0.26 0.99 -0.75 4.62 5.20 2wnwB1 PHE 48 HB2 -0.05 0.14 0.10 -0.04 3.15 3.30 2wnwB1 PHE 48 HB3 -0.00 -0.04 0.08 -0.04 3.06 3.05 2wnwB1 PHE 48 HD2 -0.13 0.02 -0.10 -0.04 7.28 7.02 2wnwB1 PHE 48 HE2 -0.39 0.01 -0.19 -0.04 7.38 6.77 2wnwB1 PHE 48 HZ -0.68 0.01 -0.19 -0.04 7.32 6.42 2wnwB1 GLY 49 H -0.11 0.41 0.33 -0.55 8.43 8.51 2wnwB1 GLY 49 HA2 -1.67 0.07 0.53 -0.51 4.01 2.42 2wnwB1 GLY 49 HA3 -0.38 0.36 0.41 -0.51 4.01 3.89 2wnwB1 GLY 50 H -0.30 0.34 0.24 -0.55 8.43 8.16 2wnwB1 GLY 50 HA2 -0.19 0.12 0.82 -0.51 4.01 4.25 2wnwB1 GLY 50 HA3 -0.13 -0.02 0.29 -0.51 4.01 3.64 2wnwB1 SER 51 H -0.14 0.57 0.06 -0.55 8.46 8.39 2wnwB1 SER 51 HA -0.15 0.20 1.24 -0.75 4.49 5.03 2wnwB1 SER 51 HB2 -0.03 -0.27 -0.38 -0.04 3.95 3.23 2wnwB1 SER 51 HB3 0.16 0.03 -0.14 -0.04 3.93 3.93 2wnwB1 PHE 52 H 0.07 0.70 0.38 -0.55 8.34 8.94 2wnwB1 PHE 52 HA -0.04 0.03 0.80 -0.75 4.62 4.66 2wnwB1 PHE 52 HB2 0.05 0.02 0.17 -0.04 3.15 3.35 2wnwB1 PHE 52 HB3 0.02 -0.02 0.02 -0.04 3.06 3.03 2wnwB1 PHE 52 HD2 0.01 -0.02 -0.09 -0.04 7.28 7.14 2wnwB1 PHE 52 HE2 -0.04 0.05 -0.16 -0.04 7.38 7.20 2wnwB1 PHE 52 HZ -0.32 0.08 -0.10 -0.04 7.32 6.95 2wnwB1 THR 53 H -0.03 0.15 0.27 -0.55 8.28 8.12 2wnwB1 THR 53 HA -0.02 0.28 0.92 -0.75 4.39 4.81 2wnwB1 THR 53 HB -0.21 0.08 0.24 -0.04 4.32 4.40 2wnwB1 THR 53 HG23 -0.78 0.03 -0.19 -0.04 1.22 0.24 2wnwB1 GLU 54 H 0.05 0.22 0.22 -0.55 8.60 8.55 2wnwB1 GLU 54 HA 0.11 0.15 0.38 -0.75 4.29 4.18 2wnwB1 GLU 54 HB2 0.25 0.04 0.11 -0.04 2.09 2.45 2wnwB1 GLU 54 HB3 0.15 0.02 0.29 -0.04 1.99 2.41 2wnwB1 GLU 54 HG2 0.03 -0.03 -0.21 -0.04 2.34 2.10 2wnwB1 GLU 54 HG3 0.10 0.07 0.04 -0.04 2.34 2.51 2wnwB1 GLY 55 H 0.00 0.48 -0.05 -0.55 8.43 8.32 2wnwB1 GLY 55 HA2 -0.00 -0.00 0.32 -0.51 4.01 3.82 2wnwB1 GLY 55 HA3 0.04 0.15 0.20 -0.51 4.01 3.89 2wnwB1 ALA 56 H -0.10 0.00 -0.16 -0.55 8.40 7.59 2wnwB1 ALA 56 HA -0.06 0.17 0.43 -0.75 4.34 4.13 2wnwB1 ALA 56 HB3 -0.07 -0.03 0.23 -0.04 1.41 1.50 2wnwB1 GLY 57 H 0.03 0.46 -0.14 -0.55 8.43 8.23 2wnwB1 GLY 57 HA2 0.10 -0.03 0.50 -0.51 4.01 4.08 2wnwB1 GLY 57 HA3 0.08 0.50 0.50 -0.51 4.01 4.58 2wnwB1 VAL 58 H -0.05 0.61 -0.01 -0.55 8.24 8.24 2wnwB1 VAL 58 HA -0.12 0.06 0.45 -0.75 4.13 3.78 2wnwB1 VAL 58 HB -0.10 0.09 0.18 -0.04 2.12 2.24 2wnwB1 VAL 58 HG13 -0.10 -0.02 -0.13 -0.04 0.97 0.68 2wnwB1 VAL 58 HG23 -0.49 0.01 0.04 -0.04 0.95 0.47 2wnwB1 VAL 59 H -0.02 0.46 -0.19 -0.55 8.24 7.94 2wnwB1 VAL 59 HA 0.01 -0.02 0.38 -0.75 4.13 3.75 2wnwB1 VAL 59 HB -0.03 0.16 -0.00 -0.04 2.12 2.21 2wnwB1 VAL 59 HG13 0.05 -0.01 -0.26 -0.04 0.97 0.71 2wnwB1 VAL 59 HG23 0.01 0.00 0.02 -0.04 0.95 0.94 2wnwB1 PHE 60 H 0.06 0.55 -0.19 -0.55 8.34 8.20 2wnwB1 PHE 60 HA -0.36 -0.04 0.35 -0.75 4.62 3.82 2wnwB1 PHE 60 HB2 -0.19 -0.00 0.08 -0.04 3.15 2.99 2wnwB1 PHE 60 HB3 -0.07 0.14 0.21 -0.04 3.06 3.29 2wnwB1 PHE 60 HD2 -0.18 -0.00 -0.10 -0.04 7.28 6.96 2wnwB1 PHE 60 HE2 0.11 0.04 -0.11 -0.04 7.38 7.38 2wnwB1 PHE 60 HZ 0.06 0.02 -0.09 -0.04 7.32 7.26 2wnwB1 ASN 61 H 0.05 0.68 -0.09 -0.55 8.53 8.62 2wnwB1 ASN 61 HA -0.21 0.01 0.36 -0.75 4.76 4.17 2wnwB1 ASN 61 HB2 -0.01 0.05 0.16 -0.04 2.88 3.04 2wnwB1 ASN 61 HB3 -0.01 -0.07 0.05 -0.04 2.79 2.71 2wnwB1 ASN 61 HD21 0.16 0.25 0.18 -0.04 7.03 7.58 2wnwB1 ASN 61 HD22 0.16 -0.15 0.02 -0.04 7.74 7.73 2wnwB1 SER 62 H -0.11 0.26 -0.62 -0.55 8.46 7.44 2wnwB1 SER 62 HA -0.05 0.05 0.51 -0.75 4.49 4.25 2wnwB1 SER 62 HB2 0.05 -0.13 0.10 -0.04 3.95 3.93 2wnwB1 SER 62 HB3 -0.00 0.05 0.09 -0.04 3.93 4.03 2wnwB1 MET 63 H -0.38 0.46 -0.35 -0.55 8.47 7.65 2wnwB1 MET 63 HA -0.37 -0.07 0.43 -0.75 4.52 3.76 2wnwB1 MET 63 HB2 -0.57 0.15 -0.01 -0.04 2.15 1.68 2wnwB1 MET 63 HB3 -0.54 -0.21 -0.01 -0.04 2.03 1.23 2wnwB1 MET 63 HG2 -1.88 -0.14 -0.11 -0.04 2.63 0.46 2wnwB1 MET 63 HG3 -0.68 0.28 0.11 -0.04 2.56 2.23 2wnwB1 MET 63 HE3 -0.51 -0.03 -0.18 -0.04 2.10 1.34 2wnwB1 SER 64 H -0.10 0.00 0.16 -0.55 8.46 7.98 2wnwB1 SER 64 HA -0.07 0.21 0.52 -0.75 4.49 4.40 2wnwB1 SER 64 HB2 -0.03 -0.03 0.18 -0.04 3.95 4.04 2wnwB1 SER 64 HB3 -0.00 0.13 0.16 -0.04 3.93 4.18 2wnwB1 GLU 65 H -0.06 0.18 0.17 -0.55 8.60 8.35 2wnwB1 GLU 65 HA -0.10 0.18 0.37 -0.75 4.29 4.00 2wnwB1 GLU 65 HB2 -0.04 0.03 0.16 -0.04 2.09 2.20 2wnwB1 GLU 65 HB3 -0.03 0.00 0.02 -0.04 1.99 1.95 2wnwB1 GLU 65 HG2 -0.02 0.02 0.02 -0.04 2.34 2.32 2wnwB1 GLU 65 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 2wnwB1 LYS 66 H -0.03 0.07 -0.13 -0.55 8.42 7.77 2wnwB1 LYS 66 HA -0.01 0.15 0.45 -0.75 4.32 4.16 2wnwB1 LYS 66 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 2wnwB1 LYS 66 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 2wnwB1 LYS 66 HG2 -0.00 0.01 -0.15 -0.04 1.46 1.27 2wnwB1 LYS 66 HG3 -0.00 0.03 0.05 -0.04 1.46 1.49 2wnwB1 LYS 66 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2wnwB1 LYS 66 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 2wnwB1 LYS 66 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 2wnwB1 LYS 66 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2wnwB1 THR 67 H -0.05 0.04 -0.28 -0.55 8.28 7.44 2wnwB1 THR 67 HA -0.01 0.09 0.45 -0.75 4.39 4.16 2wnwB1 THR 67 HB -0.17 0.01 0.08 -0.04 4.32 4.19 2wnwB1 THR 67 HG23 -0.16 0.01 -0.15 -0.04 1.22 0.87 2wnwB1 LYS 68 H -0.12 0.51 -0.26 -0.55 8.42 7.99 2wnwB1 LYS 68 HA -0.01 0.03 0.35 -0.75 4.32 3.93 2wnwB1 LYS 68 HB2 -0.10 0.08 0.08 -0.04 1.87 1.88 2wnwB1 LYS 68 HB3 -0.06 -0.01 -0.07 -0.04 1.79 1.61 2wnwB1 LYS 68 HG2 -1.08 0.03 -0.04 -0.04 1.46 0.33 2wnwB1 LYS 68 HG3 -0.40 0.19 -0.21 -0.04 1.46 1.00 2wnwB1 LYS 68 HD2 -0.24 -0.10 -0.12 -0.04 1.69 1.18 2wnwB1 LYS 68 HD3 -0.55 -0.05 -0.10 -0.04 1.68 0.93 2wnwB1 LYS 68 HE2 -0.69 0.14 -0.05 -0.04 2.99 2.36 2wnwB1 LYS 68 HE3 -0.33 0.29 -0.16 -0.04 2.99 2.75 2wnwB1 ALA 69 H 0.03 0.38 -0.28 -0.55 8.40 7.97 2wnwB1 ALA 69 HA 0.12 0.07 0.41 -0.75 4.34 4.19 2wnwB1 ALA 69 HB3 0.04 0.04 0.08 -0.04 1.41 1.52 2wnwB1 GLN 70 H 0.05 0.36 -0.22 -0.55 8.47 8.12 2wnwB1 GLN 70 HA 0.01 0.04 0.41 -0.75 4.36 4.06 2wnwB1 GLN 70 HB2 0.00 0.06 0.13 -0.04 2.15 2.31 2wnwB1 GLN 70 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 2wnwB1 GLN 70 HG2 -0.07 -0.01 -0.13 -0.04 2.40 2.14 2wnwB1 GLN 70 HG3 -0.04 0.00 0.02 -0.04 2.39 2.34 2wnwB1 GLN 70 HE21 -0.06 -0.01 0.00 -0.04 6.97 6.86 2wnwB1 GLN 70 HE22 -0.13 0.01 -0.06 -0.04 7.69 7.47 2wnwB1 PHE 71 H 0.20 0.63 -0.17 -0.55 8.34 8.44 2wnwB1 PHE 71 HA -0.09 -0.02 0.34 -0.75 4.62 4.09 2wnwB1 PHE 71 HB2 0.00 -0.04 0.04 -0.04 3.15 3.11 2wnwB1 PHE 71 HB3 0.17 0.14 0.14 -0.04 3.06 3.47 2wnwB1 PHE 71 HD2 0.15 0.02 -0.12 -0.04 7.28 7.29 2wnwB1 PHE 71 HE2 0.18 0.03 -0.14 -0.04 7.38 7.40 2wnwB1 PHE 71 HZ 0.21 -0.07 -0.21 -0.04 7.32 7.21 2wnwB1 LEU 72 H 0.32 0.63 -0.10 -0.55 8.37 8.67 2wnwB1 LEU 72 HA 0.20 -0.00 0.36 -0.75 4.35 4.15 2wnwB1 LEU 72 HB2 0.19 0.06 0.10 -0.04 1.64 1.95 2wnwB1 LEU 72 HB3 0.20 0.04 -0.07 -0.04 1.64 1.77 2wnwB1 LEU 72 HG 0.54 0.12 0.04 -0.04 1.64 2.30 2wnwB1 LEU 72 HD13 0.22 0.02 -0.11 -0.04 0.93 1.02 2wnwB1 LEU 72 HD23 0.10 -0.01 -0.14 -0.04 0.89 0.80 2wnwB1 SER 73 H 0.06 0.53 -0.27 -0.55 8.46 8.23 2wnwB1 SER 73 HA 0.06 0.00 0.42 -0.75 4.49 4.21 2wnwB1 SER 73 HB2 0.03 0.04 0.11 -0.04 3.95 4.08 2wnwB1 SER 73 HB3 -0.00 0.10 0.15 -0.04 3.93 4.13 2wnwB1 LEU 74 H -0.14 0.56 -0.13 -0.55 8.37 8.12 2wnwB1 LEU 74 HA -0.08 -0.00 0.38 -0.75 4.35 3.89 2wnwB1 LEU 74 HB2 -0.40 0.16 0.17 -0.04 1.64 1.52 2wnwB1 LEU 74 HB3 -0.55 -0.05 -0.07 -0.04 1.64 0.93 2wnwB1 LEU 74 HG -0.53 -0.04 0.01 -0.04 1.64 1.04 2wnwB1 LEU 74 HD13 -0.15 0.10 0.02 -0.04 0.93 0.85 2wnwB1 LEU 74 HD23 -0.52 -0.03 -0.10 -0.04 0.89 0.20 2wnwB1 TYR 75 H -0.32 0.36 -0.29 -0.55 8.29 7.49 2wnwB1 TYR 75 HA -0.62 0.10 0.77 -0.75 4.56 4.05 2wnwB1 TYR 75 HB2 -1.00 0.11 0.09 -0.04 3.06 2.22 2wnwB1 TYR 75 HB3 -1.99 0.01 -0.09 -0.04 2.98 0.87 2wnwB1 TYR 75 HD2 -1.21 0.04 -0.04 -0.04 7.15 5.89 2wnwB1 TYR 75 HE2 0.05 0.02 -0.06 -0.04 6.85 6.83 2wnwB1 PHE 76 H -0.07 0.65 0.12 -0.55 8.34 8.49 2wnwB1 PHE 76 HA 0.06 0.17 1.03 -0.75 4.62 5.12 2wnwB1 PHE 76 HB2 0.03 0.03 0.07 -0.04 3.15 3.24 2wnwB1 PHE 76 HB3 0.06 0.09 0.10 -0.04 3.06 3.27 2wnwB1 PHE 76 HD2 0.06 0.17 0.02 -0.04 7.28 7.50 2wnwB1 PHE 76 HE2 0.03 -0.01 -0.08 -0.04 7.38 7.27 2wnwB1 PHE 76 HZ -0.19 -0.09 -0.10 -0.04 7.32 6.90 2wnwB1 SER 77 H 0.04 0.35 0.01 -0.55 8.46 8.32 2wnwB1 SER 77 HA 0.08 0.13 0.54 -0.75 4.49 4.49 2wnwB1 SER 77 HB2 0.04 -0.04 0.17 -0.04 3.95 4.08 2wnwB1 SER 77 HB3 0.02 0.25 0.16 -0.04 3.93 4.31 2wnwB1 ALA 78 H 0.05 0.17 0.19 -0.55 8.40 8.26 2wnwB1 ALA 78 HA 0.04 0.20 0.38 -0.75 4.34 4.20 2wnwB1 ALA 78 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 2wnwB1 GLN 79 H 0.02 -0.06 -0.33 -0.55 8.47 7.56 2wnwB1 GLN 79 HA 0.01 0.22 0.63 -0.75 4.36 4.46 2wnwB1 GLN 79 HB2 0.02 -0.07 -0.01 -0.04 2.15 2.05 2wnwB1 GLN 79 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 2wnwB1 GLN 79 HG2 0.02 -0.04 -0.00 -0.04 2.40 2.34 2wnwB1 GLN 79 HG3 0.02 0.06 -0.02 -0.04 2.39 2.41 2wnwB1 GLN 79 HE21 0.03 0.02 0.03 -0.04 6.97 7.01 2wnwB1 GLN 79 HE22 0.03 0.00 0.01 -0.04 7.69 7.69 2wnwB1 GLU 80 H 0.00 0.29 -0.58 -0.55 8.60 7.76 2wnwB1 GLU 80 HA 0.02 0.15 0.80 -0.75 4.29 4.51 2wnwB1 GLU 80 HB2 -0.00 0.09 0.10 -0.04 2.09 2.24 2wnwB1 GLU 80 HB3 0.05 0.06 0.27 -0.04 1.99 2.33 2wnwB1 GLU 80 HG2 0.02 -0.15 -0.37 -0.04 2.34 1.81 2wnwB1 GLU 80 HG3 0.01 -0.04 -0.23 -0.04 2.34 2.03 2wnwB1 HIS 81 H 0.00 0.44 0.14 -0.55 8.41 8.45 2wnwB1 HIS 81 HA -0.32 0.03 0.28 -0.75 4.63 3.85 2wnwB1 HIS 81 HB2 -0.38 0.13 0.29 -0.04 3.26 3.26 2wnwB1 HIS 81 HB3 -0.44 -0.05 -0.01 -0.04 3.20 2.65 2wnwB1 HIS 81 HD2 -0.61 -0.06 -0.05 -0.04 6.97 6.21 2wnwB1 HIS 81 HE1 -1.88 -0.07 -0.07 -0.04 7.75 5.69 2wnwB1 ASN 82 H -0.01 0.07 -0.52 -0.55 8.53 7.52 2wnwB1 ASN 82 HA 0.08 0.00 -0.08 -0.75 4.76 4.02 2wnwB1 ASN 82 HB2 -0.01 0.06 -0.18 -0.04 2.88 2.71 2wnwB1 ASN 82 HB3 -0.03 0.22 -0.22 -0.04 2.79 2.71 2wnwB1 ASN 82 HD21 0.04 -0.11 0.00 -0.04 7.03 6.92 2wnwB1 ASN 82 HD22 -0.00 0.13 0.00 -0.04 7.74 7.83 2wnwB1 TYR 83 H 0.09 0.44 -0.02 -0.55 8.29 8.25 2wnwB1 TYR 83 HA 0.06 0.05 0.46 -0.75 4.56 4.37 2wnwB1 TYR 83 HB2 -0.18 0.01 0.06 -0.04 3.06 2.91 2wnwB1 TYR 83 HB3 0.10 0.01 0.08 -0.04 2.98 3.12 2wnwB1 TYR 83 HD2 -0.23 0.11 -0.09 -0.04 7.15 6.90 2wnwB1 TYR 83 HE2 -0.28 -0.06 -0.13 -0.04 6.85 6.34 2wnwB1 THR 84 H 0.13 0.44 0.54 -0.55 8.28 8.84 2wnwB1 THR 84 HA 0.16 0.18 0.96 -0.75 4.39 4.94 2wnwB1 THR 84 HB 0.09 -0.00 0.24 -0.04 4.32 4.60 2wnwB1 THR 84 HG23 0.11 0.10 0.01 -0.04 1.22 1.40 2wnwB1 LEU 85 H 0.01 0.36 0.19 -0.55 8.37 8.39 2wnwB1 LEU 85 HA 0.03 0.35 0.94 -0.75 4.35 4.91 2wnwB1 LEU 85 HB2 -0.11 -0.09 -0.44 -0.04 1.64 0.96 2wnwB1 LEU 85 HB3 -0.08 -0.01 -0.11 -0.04 1.64 1.40 2wnwB1 LEU 85 HG -0.03 -0.15 -0.47 -0.04 1.64 0.95 2wnwB1 LEU 85 HD13 -0.11 0.00 -0.38 -0.04 0.93 0.40 2wnwB1 LEU 85 HD23 -0.00 0.08 -0.14 -0.04 0.89 0.78 2wnwB1 ALA 86 H 0.00 0.47 0.24 -0.55 8.40 8.57 2wnwB1 ALA 86 HA -0.10 0.26 0.53 -0.75 4.34 4.29 2wnwB1 ALA 86 HB3 0.15 -0.00 -0.06 -0.04 1.41 1.45 2wnwB1 ARG 87 H -0.01 0.37 0.30 -0.55 8.46 8.57 2wnwB1 ARG 87 HA 0.08 0.35 0.91 -0.75 4.34 4.92 2wnwB1 ARG 87 HB2 -0.06 0.04 -0.16 -0.04 1.90 1.69 2wnwB1 ARG 87 HB3 0.06 -0.03 -0.04 -0.04 1.80 1.75 2wnwB1 ARG 87 HG2 0.26 -0.11 -0.22 -0.04 1.67 1.56 2wnwB1 ARG 87 HG3 0.10 0.04 -0.09 -0.04 1.67 1.69 2wnwB1 ARG 87 HD2 -0.13 -0.01 -0.16 -0.04 3.22 2.89 2wnwB1 ARG 87 HD3 -0.13 0.23 -0.11 -0.04 3.22 3.18 2wnwB1 MET 88 H 0.19 0.56 0.39 -0.55 8.47 9.07 2wnwB1 MET 88 HA 0.23 0.26 0.80 -0.75 4.52 5.06 2wnwB1 MET 88 HB2 0.26 0.01 0.08 -0.04 2.15 2.45 2wnwB1 MET 88 HB3 0.35 -0.03 -0.02 -0.04 2.03 2.29 2wnwB1 MET 88 HG2 0.20 0.20 -0.05 -0.04 2.63 2.94 2wnwB1 MET 88 HG3 0.21 -0.05 -0.20 -0.04 2.56 2.48 2wnwB1 MET 88 HE3 0.04 0.01 -0.28 -0.04 2.10 1.83 2wnwB1 PRO 89 HA 0.32 0.40 0.89 -0.51 4.44 5.54 2wnwB1 PRO 89 HB2 -0.09 0.25 -0.10 -0.04 2.28 2.30 2wnwB1 PRO 89 HB3 -0.47 -0.07 0.02 -0.04 2.02 1.46 2wnwB1 PRO 89 HG2 0.11 0.00 0.11 -0.04 2.03 2.21 2wnwB1 PRO 89 HG3 -0.10 -0.19 0.13 -0.04 2.03 1.83 2wnwB1 PRO 89 HD2 0.17 0.12 0.30 -0.04 3.68 4.23 2wnwB1 PRO 89 HD3 0.08 0.18 0.30 -0.04 3.65 4.17 2wnwB1 ILE 90 H 0.18 0.51 0.10 -0.55 8.25 8.48 2wnwB1 ILE 90 HA -0.17 0.07 0.67 -0.75 4.18 3.99 2wnwB1 ILE 90 HB 0.02 -0.06 -0.01 -0.04 1.89 1.80 2wnwB1 ILE 90 HG12 -1.36 0.04 -0.15 -0.04 1.49 -0.02 2wnwB1 ILE 90 HG13 -0.21 -0.04 -0.28 -0.04 1.21 0.63 2wnwB1 ILE 90 HG23 -0.17 -0.01 -0.10 -0.04 0.93 0.61 2wnwB1 ILE 90 HD13 -0.25 0.03 -0.16 -0.04 0.88 0.45 2wnwB1 GLN 91 H 0.27 0.13 0.06 -0.55 8.47 8.38 2wnwB1 GLN 91 HA -0.34 -0.05 0.29 -0.75 4.36 3.51 2wnwB1 GLN 91 HB2 -0.05 0.32 0.46 -0.04 2.15 2.83 2wnwB1 GLN 91 HB3 -0.31 0.05 0.39 -0.04 2.02 2.10 2wnwB1 GLN 91 HG2 -1.18 -0.10 0.03 -0.04 2.40 1.11 2wnwB1 GLN 91 HG3 0.03 0.04 -0.33 -0.04 2.39 2.07 2wnwB1 GLN 91 HE21 -0.20 -0.19 -0.14 -0.04 6.97 6.40 2wnwB1 GLN 91 HE22 -0.08 0.53 0.15 -0.04 7.69 8.25 2wnwB1 SER 92 H -0.78 0.38 0.28 -0.55 8.46 7.79 2wnwB1 SER 92 HA -0.56 0.04 0.43 -0.75 4.49 3.64 2wnwB1 SER 92 HB2 -0.29 0.13 0.08 -0.04 3.95 3.82 2wnwB1 SER 92 HB3 -1.28 0.01 0.22 -0.04 3.93 2.83 2wnwB1 CYS 93 H -0.23 0.12 0.10 -0.55 8.50 7.94 2wnwB1 CYS 93 HA -0.37 0.24 0.67 -0.75 4.58 4.37 2wnwB1 CYS 93 HB2 -1.89 -0.01 0.13 -0.04 2.97 1.15 2wnwB1 CYS 93 HB3 -1.54 0.17 -0.07 -0.04 2.97 1.49 2wnwB1 ASP 94 H -0.41 0.26 0.10 -0.55 8.40 7.81 2wnwB1 ASP 94 HA -0.58 0.05 0.41 -0.75 4.63 3.76 2wnwB1 ASP 94 HB2 -1.08 -0.07 0.04 -0.04 2.71 1.56 2wnwB1 ASP 94 HB3 -1.67 0.03 0.08 -0.04 2.70 1.10 2wnwB1 PHE 95 H -0.09 0.10 -0.22 -0.55 8.34 7.58 2wnwB1 PHE 95 HA -0.18 0.26 0.85 -0.75 4.62 4.80 2wnwB1 PHE 95 HB2 -0.39 -0.04 0.17 -0.04 3.15 2.85 2wnwB1 PHE 95 HB3 -0.32 -0.09 0.21 -0.04 3.06 2.82 2wnwB1 PHE 95 HD2 -0.05 0.02 -0.03 -0.04 7.28 7.18 2wnwB1 PHE 95 HE2 0.04 0.11 -0.04 -0.04 7.38 7.44 2wnwB1 PHE 95 HZ -0.03 0.05 0.06 -0.04 7.32 7.37 2wnwB1 SER 96 H -0.01 0.55 -0.05 -0.55 8.46 8.40 2wnwB1 SER 96 HA 0.10 0.02 0.61 -0.75 4.49 4.46 2wnwB1 SER 96 HB2 0.16 0.14 -0.04 -0.04 3.95 4.17 2wnwB1 SER 96 HB3 0.27 0.01 0.14 -0.04 3.93 4.31 2wnwB1 LEU 97 H 0.11 0.17 0.08 -0.55 8.37 8.17 2wnwB1 LEU 97 HA 0.03 0.06 0.40 -0.75 4.35 4.09 2wnwB1 LEU 97 HB2 0.06 0.01 0.02 -0.04 1.64 1.70 2wnwB1 LEU 97 HB3 0.02 0.05 0.06 -0.04 1.64 1.73 2wnwB1 LEU 97 HG -0.04 -0.06 -0.01 -0.04 1.64 1.50 2wnwB1 LEU 97 HD13 -0.04 0.02 -0.02 -0.04 0.93 0.85 2wnwB1 LEU 97 HD23 -0.04 0.00 -0.07 -0.04 0.89 0.75 2wnwB1 GLY 98 H 0.08 0.15 -0.24 -0.55 8.43 7.87 2wnwB1 GLY 98 HA2 -0.32 0.07 0.29 -0.51 4.01 3.54 2wnwB1 GLY 98 HA3 -0.08 0.14 0.38 -0.51 4.01 3.94 2wnwB1 ASN 99 H -0.30 0.15 0.12 -0.55 8.53 7.95 2wnwB1 ASN 99 HA -0.23 0.05 0.48 -0.75 4.76 4.31 2wnwB1 ASN 99 HB2 -0.10 0.03 0.08 -0.04 2.88 2.85 2wnwB1 ASN 99 HB3 -0.09 -0.00 -0.00 -0.04 2.79 2.65 2wnwB1 ASN 99 HD21 0.11 0.00 -0.13 -0.04 7.03 6.98 2wnwB1 ASN 99 HD22 -0.05 0.04 -0.09 -0.04 7.74 7.59 2wnwB1 TYR 100 H -0.28 0.21 0.22 -0.55 8.29 7.89 2wnwB1 TYR 100 HA -0.04 0.09 0.51 -0.75 4.56 4.36 2wnwB1 TYR 100 HB2 -0.01 0.04 0.06 -0.04 3.06 3.12 2wnwB1 TYR 100 HB3 -0.02 0.17 -0.20 -0.04 2.98 2.89 2wnwB1 TYR 100 HD2 -0.03 0.13 -0.26 -0.04 7.15 6.95 2wnwB1 TYR 100 HE2 0.10 -0.02 -0.07 -0.04 6.85 6.82 2wnwB1 ALA 101 H 0.08 0.25 0.18 -0.55 8.40 8.36 2wnwB1 ALA 101 HA -0.21 0.20 0.89 -0.75 4.34 4.48 2wnwB1 ALA 101 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2wnwB1 TYR 102 H -0.10 0.19 0.18 -0.55 8.29 8.01 2wnwB1 TYR 102 HA -0.11 0.31 0.69 -0.75 4.56 4.70 2wnwB1 TYR 102 HB2 0.03 0.02 0.07 -0.04 3.06 3.14 2wnwB1 TYR 102 HB3 -0.47 -0.01 0.08 -0.04 2.98 2.54 2wnwB1 TYR 102 HD2 0.06 0.15 0.00 -0.04 7.15 7.32 2wnwB1 TYR 102 HE2 0.36 -0.01 -0.02 -0.04 6.85 7.14 2wnwB1 VAL 103 H 0.16 0.15 -0.11 -0.55 8.24 7.89 2wnwB1 VAL 103 HA 0.07 0.18 0.54 -0.75 4.13 4.18 2wnwB1 VAL 103 HB 0.14 0.18 -0.24 -0.04 2.12 2.16 2wnwB1 VAL 103 HG13 0.35 -0.03 -0.16 -0.04 0.97 1.10 2wnwB1 VAL 103 HG23 0.05 -0.01 -0.07 -0.04 0.95 0.87 2wnwB1 ASP 104 H -0.02 0.20 0.11 -0.55 8.40 8.14 2wnwB1 ASP 104 HA 0.24 0.18 1.02 -0.75 4.63 5.32 2wnwB1 ASP 104 HB2 -0.01 0.06 0.04 -0.04 2.71 2.76 2wnwB1 ASP 104 HB3 0.00 0.04 0.20 -0.04 2.70 2.90 2wnwB1 SER 105 H -0.52 0.25 0.07 -0.55 8.46 7.71 2wnwB1 SER 105 HA -0.98 0.20 0.59 -0.75 4.49 3.55 2wnwB1 SER 105 HB2 -0.24 0.05 0.14 -0.04 3.95 3.86 2wnwB1 SER 105 HB3 -0.24 0.20 -0.14 -0.04 3.93 3.71 2wnwB1 SER 106 H -0.40 0.28 0.12 -0.55 8.46 7.91 2wnwB1 SER 106 HA 0.09 0.09 0.38 -0.75 4.49 4.29 2wnwB1 SER 106 HB2 0.12 0.08 0.07 -0.04 3.95 4.18 2wnwB1 SER 106 HB3 0.22 0.06 0.08 -0.04 3.93 4.25 2wnwB1 ALA 107 H -0.13 0.03 -0.31 -0.55 8.40 7.45 2wnwB1 ALA 107 HA -0.01 0.17 0.46 -0.75 4.34 4.21 2wnwB1 ALA 107 HB3 -0.04 0.03 0.03 -0.04 1.41 1.38 2wnwB1 ASP 108 H -0.11 0.04 -0.15 -0.55 8.40 7.63 2wnwB1 ASP 108 HA -0.01 0.14 0.44 -0.75 4.63 4.45 2wnwB1 ASP 108 HB2 -0.07 -0.12 0.15 -0.04 2.71 2.63 2wnwB1 ASP 108 HB3 -0.01 0.23 0.09 -0.04 2.70 2.97 2wnwB1 LEU 109 H -0.01 0.35 -0.19 -0.55 8.37 7.97 2wnwB1 LEU 109 HA 0.11 0.07 0.29 -0.75 4.35 4.06 2wnwB1 LEU 109 HB2 0.20 -0.05 0.01 -0.04 1.64 1.77 2wnwB1 LEU 109 HB3 0.16 0.08 0.03 -0.04 1.64 1.87 2wnwB1 LEU 109 HG 0.25 -0.03 -0.08 -0.04 1.64 1.74 2wnwB1 LEU 109 HD13 0.29 0.00 -0.09 -0.04 0.93 1.10 2wnwB1 LEU 109 HD23 0.15 0.02 -0.13 -0.04 0.89 0.89 2wnwB1 GLN 110 H 0.05 0.41 -0.22 -0.55 8.47 8.17 2wnwB1 GLN 110 HA 0.07 0.01 0.36 -0.75 4.36 4.06 2wnwB1 GLN 110 HB2 0.05 0.02 0.17 -0.04 2.15 2.35 2wnwB1 GLN 110 HB3 0.03 0.12 0.19 -0.04 2.02 2.32 2wnwB1 GLN 110 HG2 0.03 0.04 -0.22 -0.04 2.40 2.21 2wnwB1 GLN 110 HG3 0.04 -0.03 0.04 -0.04 2.39 2.41 2wnwB1 GLN 110 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.88 2wnwB1 GLN 110 HE22 0.02 0.04 -0.06 -0.04 7.69 7.65 2wnwB1 GLN 111 H 0.03 0.24 -0.48 -0.55 8.47 7.72 2wnwB1 GLN 111 HA 0.03 0.16 0.67 -0.75 4.36 4.47 2wnwB1 GLN 111 HB2 0.02 -0.03 0.08 -0.04 2.15 2.17 2wnwB1 GLN 111 HB3 0.02 -0.02 0.15 -0.04 2.02 2.13 2wnwB1 GLN 111 HG2 0.02 -0.01 -0.10 -0.04 2.40 2.27 2wnwB1 GLN 111 HG3 0.01 0.30 0.08 -0.04 2.39 2.74 2wnwB1 GLN 111 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 2wnwB1 GLN 111 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 2wnwB1 GLY 112 H 0.06 0.56 -0.47 -0.55 8.43 8.04 2wnwB1 GLY 112 HA2 0.08 0.01 0.29 -0.51 4.01 3.87 2wnwB1 GLY 112 HA3 0.06 0.04 0.39 -0.51 4.01 3.99 2wnwB1 ARG 113 H 0.04 0.59 -0.17 -0.55 8.46 8.38 2wnwB1 ARG 113 HA 0.04 0.19 0.77 -0.75 4.34 4.60 2wnwB1 ARG 113 HB2 0.02 -0.05 0.17 -0.04 1.90 2.00 2wnwB1 ARG 113 HB3 0.02 -0.08 0.10 -0.04 1.80 1.79 2wnwB1 ARG 113 HG2 0.02 0.06 -0.02 -0.04 1.67 1.69 2wnwB1 ARG 113 HG3 0.02 0.10 -0.09 -0.04 1.67 1.66 2wnwB1 ARG 113 HD2 0.01 -0.05 -0.00 -0.04 3.22 3.14 2wnwB1 ARG 113 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 2wnwB1 LEU 114 H 0.07 0.39 0.04 -0.55 8.37 8.32 2wnwB1 LEU 114 HA 0.02 0.30 0.96 -0.75 4.35 4.87 2wnwB1 LEU 114 HB2 0.06 0.01 -0.05 -0.04 1.64 1.62 2wnwB1 LEU 114 HB3 -0.14 -0.04 0.01 -0.04 1.64 1.42 2wnwB1 LEU 114 HG 0.12 0.09 -0.19 -0.04 1.64 1.61 2wnwB1 LEU 114 HD13 0.21 -0.00 -0.08 -0.04 0.93 1.02 2wnwB1 LEU 114 HD23 0.13 -0.02 -0.36 -0.04 0.89 0.59 2wnwB1 SER 115 H -0.09 0.61 0.35 -0.55 8.46 8.78 2wnwB1 SER 115 HA 0.00 0.20 1.03 -0.75 4.49 4.97 2wnwB1 SER 115 HB2 0.01 0.09 -0.07 -0.04 3.95 3.94 2wnwB1 SER 115 HB3 0.01 0.03 0.14 -0.04 3.93 4.07 2wnwB1 PHE 116 H 0.15 0.28 0.11 -0.55 8.34 8.33 2wnwB1 PHE 116 HA 0.13 0.15 0.83 -0.75 4.62 4.98 2wnwB1 PHE 116 HB2 -0.03 0.11 0.04 -0.04 3.15 3.23 2wnwB1 PHE 116 HB3 -0.06 -0.03 0.15 -0.04 3.06 3.08 2wnwB1 PHE 116 HD2 -0.18 -0.01 -0.06 -0.04 7.28 6.99 2wnwB1 PHE 116 HE2 -0.56 0.02 -0.08 -0.04 7.38 6.72 2wnwB1 PHE 116 HZ -0.12 0.02 -0.28 -0.04 7.32 6.90 2wnwB1 SER 117 H 0.05 0.14 -0.13 -0.55 8.46 7.97 2wnwB1 SER 117 HA -0.01 0.15 0.35 -0.75 4.49 4.22 2wnwB1 SER 117 HB2 -0.05 0.08 0.00 -0.04 3.95 3.95 2wnwB1 SER 117 HB3 -0.00 0.06 0.10 -0.04 3.93 4.04 2wnwB1 ARG 118 H -0.09 0.12 -0.19 -0.55 8.46 7.75 2wnwB1 ARG 118 HA -0.35 0.15 0.45 -0.75 4.34 3.83 2wnwB1 ARG 118 HB2 -0.44 -0.00 0.02 -0.04 1.90 1.44 2wnwB1 ARG 118 HB3 -0.46 0.01 -0.05 -0.04 1.80 1.26 2wnwB1 ARG 118 HG2 -0.23 0.05 -0.02 -0.04 1.67 1.44 2wnwB1 ARG 118 HG3 -0.17 -0.03 -0.03 -0.04 1.67 1.39 2wnwB1 ARG 118 HD2 -0.10 0.05 -0.05 -0.04 3.22 3.08 2wnwB1 ARG 118 HD3 -0.32 -0.00 -0.04 -0.04 3.22 2.81 2wnwB1 ASP 119 H 0.06 0.13 -0.26 -0.55 8.40 7.78 2wnwB1 ASP 119 HA 0.10 0.01 0.44 -0.75 4.63 4.43 2wnwB1 ASP 119 HB2 0.25 0.12 0.12 -0.04 2.71 3.16 2wnwB1 ASP 119 HB3 0.17 0.07 -0.01 -0.04 2.70 2.88 2wnwB1 GLU 120 H -0.06 0.57 -0.12 -0.55 8.60 8.45 2wnwB1 GLU 120 HA -0.29 0.04 0.39 -0.75 4.29 3.68 2wnwB1 GLU 120 HB2 -0.10 0.05 0.07 -0.04 2.09 2.07 2wnwB1 GLU 120 HB3 -0.18 0.03 0.03 -0.04 1.99 1.84 2wnwB1 GLU 120 HG2 -0.35 0.01 -0.02 -0.04 2.34 1.94 2wnwB1 GLU 120 HG3 -0.03 0.41 0.05 -0.04 2.34 2.72 2wnwB1 ALA 121 H -0.18 0.23 -0.35 -0.55 8.40 7.55 2wnwB1 ALA 121 HA -0.09 0.16 0.66 -0.75 4.34 4.32 2wnwB1 ALA 121 HB3 -0.32 -0.03 0.07 -0.04 1.41 1.09 2wnwB1 HIS 122 H -0.12 0.52 0.05 -0.55 8.41 8.32 2wnwB1 HIS 122 HA 0.01 0.29 0.98 -0.75 4.63 5.16 2wnwB1 HIS 122 HB2 -0.01 0.00 0.08 -0.04 3.26 3.29 2wnwB1 HIS 122 HB3 0.01 -0.05 0.09 -0.04 3.20 3.21 2wnwB1 HIS 122 HD2 -0.01 0.24 -0.36 -0.04 6.97 6.80 2wnwB1 HIS 122 HE1 -0.04 -0.04 -0.03 -0.04 7.75 7.60 2wnwB1 LEU 123 H 0.03 0.45 0.17 -0.55 8.37 8.47 2wnwB1 LEU 123 HA 0.04 0.16 1.00 -0.75 4.35 4.80 2wnwB1 LEU 123 HB2 0.11 0.02 0.19 -0.04 1.64 1.92 2wnwB1 LEU 123 HB3 0.10 0.05 -0.09 -0.04 1.64 1.66 2wnwB1 LEU 123 HG 0.17 -0.12 -0.22 -0.04 1.64 1.43 2wnwB1 LEU 123 HD13 0.33 -0.01 -0.04 -0.04 0.93 1.17 2wnwB1 LEU 123 HD23 0.15 -0.01 -0.36 -0.04 0.89 0.62 2wnwB1 ILE 124 H -0.14 0.57 0.16 -0.55 8.25 8.28 2wnwB1 ILE 124 HA -0.27 0.02 0.32 -0.75 4.18 3.49 2wnwB1 ILE 124 HB -0.31 0.12 0.11 -0.04 1.89 1.77 2wnwB1 ILE 124 HG12 -0.75 0.03 -0.05 -0.04 1.49 0.68 2wnwB1 ILE 124 HG13 -0.44 -0.07 -0.13 -0.04 1.21 0.53 2wnwB1 ILE 124 HG23 -0.35 0.02 -0.09 -0.04 0.93 0.47 2wnwB1 ILE 124 HD13 -0.90 -0.00 -0.10 -0.04 0.88 -0.17 2wnwB1 PRO 125 HA -0.05 0.09 0.38 -0.51 4.44 4.36 2wnwB1 PRO 125 HB2 0.11 0.00 -0.09 -0.04 2.28 2.27 2wnwB1 PRO 125 HB3 0.06 0.02 -0.00 -0.04 2.02 2.06 2wnwB1 PRO 125 HG2 0.01 0.20 -0.07 -0.04 2.03 2.14 2wnwB1 PRO 125 HG3 -0.04 0.06 0.01 -0.04 2.03 2.01 2wnwB1 PRO 125 HD2 -0.02 -0.04 -0.64 -0.04 3.68 2.94 2wnwB1 PRO 125 HD3 -0.11 0.21 -0.13 -0.04 3.65 3.58 2wnwB1 LEU 126 H -0.07 0.20 -0.34 -0.55 8.37 7.62 2wnwB1 LEU 126 HA -0.64 0.05 0.34 -0.75 4.35 3.34 2wnwB1 LEU 126 HB2 -0.09 0.04 0.10 -0.04 1.64 1.65 2wnwB1 LEU 126 HB3 -0.17 0.05 0.05 -0.04 1.64 1.53 2wnwB1 LEU 126 HG -0.60 -0.01 -0.02 -0.04 1.64 0.97 2wnwB1 LEU 126 HD13 0.24 -0.02 -0.12 -0.04 0.93 0.99 2wnwB1 LEU 126 HD23 -0.15 0.00 -0.11 -0.04 0.89 0.60 2wnwB1 ILE 127 H -0.37 0.52 -0.11 -0.55 8.25 7.74 2wnwB1 ILE 127 HA -1.06 0.01 0.33 -0.75 4.18 2.70 2wnwB1 ILE 127 HB -0.35 0.05 0.03 -0.04 1.89 1.58 2wnwB1 ILE 127 HG12 -1.49 -0.03 -0.07 -0.04 1.49 -0.14 2wnwB1 ILE 127 HG13 -0.56 0.12 -0.01 -0.04 1.21 0.71 2wnwB1 ILE 127 HG23 -0.35 0.01 -0.20 -0.04 0.93 0.36 2wnwB1 ILE 127 HD13 -0.04 -0.03 -0.20 -0.04 0.88 0.57 2wnwB1 SER 128 H -0.23 0.67 -0.14 -0.55 8.46 8.20 2wnwB1 SER 128 HA -0.15 0.07 0.34 -0.75 4.49 4.00 2wnwB1 SER 128 HB2 -0.10 0.05 0.10 -0.04 3.95 3.96 2wnwB1 SER 128 HB3 -0.09 -0.04 -0.00 -0.04 3.93 3.76 2wnwB1 GLY 129 H -0.15 0.45 -0.32 -0.55 8.43 7.87 2wnwB1 GLY 129 HA2 -0.03 -0.00 0.36 -0.51 4.01 3.83 2wnwB1 GLY 129 HA3 -0.04 0.02 0.27 -0.51 4.01 3.75 2wnwB1 ALA 130 H -0.30 0.42 -0.23 -0.55 8.40 7.75 2wnwB1 ALA 130 HA -0.46 -0.01 0.47 -0.75 4.34 3.59 2wnwB1 ALA 130 HB3 -0.99 0.02 0.05 -0.04 1.41 0.45 2wnwB1 LEU 131 H -0.23 0.60 -0.07 -0.55 8.37 8.12 2wnwB1 LEU 131 HA -0.10 0.20 0.23 -0.75 4.35 3.93 2wnwB1 LEU 131 HB2 -0.14 0.05 0.13 -0.04 1.64 1.63 2wnwB1 LEU 131 HB3 -0.09 -0.01 -0.07 -0.04 1.64 1.43 2wnwB1 LEU 131 HG -0.07 0.06 0.07 -0.04 1.64 1.65 2wnwB1 LEU 131 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 2wnwB1 LEU 131 HD23 -0.12 -0.01 -0.12 -0.04 0.89 0.60 2wnwB1 ARG 132 H -0.09 0.32 -0.55 -0.55 8.46 7.59 2wnwB1 ARG 132 HA -0.04 0.01 0.35 -0.75 4.34 3.90 2wnwB1 ARG 132 HB2 -0.02 0.22 0.09 -0.04 1.90 2.16 2wnwB1 ARG 132 HB3 -0.01 -0.10 -0.03 -0.04 1.80 1.61 2wnwB1 ARG 132 HG2 -0.03 -0.05 -0.00 -0.04 1.67 1.55 2wnwB1 ARG 132 HG3 -0.05 0.30 0.01 -0.04 1.67 1.89 2wnwB1 ARG 132 HD2 -0.01 -0.06 -0.06 -0.04 3.22 3.05 2wnwB1 ARG 132 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 2wnwB1 LEU 133 H -0.02 0.33 -0.30 -0.55 8.37 7.83 2wnwB1 LEU 133 HA 0.04 -0.00 0.60 -0.75 4.35 4.23 2wnwB1 LEU 133 HB2 0.12 0.13 0.07 -0.04 1.64 1.91 2wnwB1 LEU 133 HB3 0.13 0.02 -0.20 -0.04 1.64 1.54 2wnwB1 LEU 133 HG 0.07 -0.07 -0.07 -0.04 1.64 1.53 2wnwB1 LEU 133 HD13 0.05 -0.00 -0.07 -0.04 0.93 0.87 2wnwB1 LEU 133 HD23 0.15 -0.03 -0.28 -0.04 0.89 0.69 2wnwB1 ASN 134 H -0.00 0.46 -0.14 -0.55 8.53 8.30 2wnwB1 ASN 134 HA 0.06 0.13 0.80 -0.75 4.76 4.99 2wnwB1 ASN 134 HB2 0.16 0.16 -0.05 -0.04 2.88 3.11 2wnwB1 ASN 134 HB3 0.14 -0.03 0.15 -0.04 2.79 3.01 2wnwB1 ASN 134 HD21 0.15 -0.06 -0.06 -0.04 7.03 7.02 2wnwB1 ASN 134 HD22 0.20 0.38 -0.00 -0.04 7.74 8.28 2wnwB1 PRO 135 HA -0.11 0.10 0.53 -0.51 4.44 4.45 2wnwB1 PRO 135 HB2 -0.50 -0.05 0.00 -0.04 2.28 1.69 2wnwB1 PRO 135 HB3 -0.19 -0.03 0.12 -0.04 2.02 1.89 2wnwB1 PRO 135 HG2 -0.11 -0.07 0.03 -0.04 2.03 1.84 2wnwB1 PRO 135 HG3 -0.09 0.20 0.05 -0.04 2.03 2.15 2wnwB1 PRO 135 HD2 -0.08 0.01 0.11 -0.04 3.68 3.67 2wnwB1 PRO 135 HD3 -0.02 0.23 -0.37 -0.04 3.65 3.45 2wnwB1 HIS 136 H -0.02 0.07 -0.44 -0.55 8.41 7.47 2wnwB1 HIS 136 HA 0.02 0.21 0.82 -0.75 4.63 4.93 2wnwB1 HIS 136 HB2 0.04 0.02 0.03 -0.04 3.26 3.30 2wnwB1 HIS 136 HB3 0.03 0.00 0.15 -0.04 3.20 3.34 2wnwB1 HIS 136 HD2 0.02 0.03 -0.05 -0.04 6.97 6.93 2wnwB1 HIS 136 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.68 2wnwB1 MET 137 H 0.06 0.28 -0.30 -0.55 8.47 7.96 2wnwB1 MET 137 HA 0.12 0.13 0.39 -0.75 4.52 4.41 2wnwB1 MET 137 HB2 0.07 -0.06 -0.08 -0.04 2.15 2.04 2wnwB1 MET 137 HB3 0.13 -0.07 -0.32 -0.04 2.03 1.73 2wnwB1 MET 137 HG2 0.19 0.14 -0.04 -0.04 2.63 2.88 2wnwB1 MET 137 HG3 0.08 0.37 0.08 -0.04 2.56 3.05 2wnwB1 MET 137 HE3 0.35 -0.03 -0.33 -0.04 2.10 2.05 2wnwB1 LYS 138 H 0.08 0.72 0.31 -0.55 8.42 8.97 2wnwB1 LYS 138 HA 0.06 0.10 0.73 -0.75 4.32 4.46 2wnwB1 LYS 138 HB2 0.06 0.09 0.14 -0.04 1.87 2.12 2wnwB1 LYS 138 HB3 0.04 0.00 0.28 -0.04 1.79 2.07 2wnwB1 LYS 138 HG2 0.05 -0.09 -0.28 -0.04 1.46 1.09 2wnwB1 LYS 138 HG3 0.05 0.00 -0.02 -0.04 1.46 1.46 2wnwB1 LYS 138 HD2 0.05 0.06 -0.00 -0.04 1.69 1.75 2wnwB1 LYS 138 HD3 0.03 -0.04 -0.06 -0.04 1.68 1.57 2wnwB1 LYS 138 HE2 0.08 -0.09 -0.18 -0.04 2.99 2.76 2wnwB1 LYS 138 HE3 0.08 0.06 -0.09 -0.04 2.99 2.99 2wnwB1 LEU 139 H 0.06 0.27 0.15 -0.55 8.37 8.31 2wnwB1 LEU 139 HA 0.10 0.17 0.76 -0.75 4.35 4.62 2wnwB1 LEU 139 HB2 0.07 0.01 0.04 -0.04 1.64 1.72 2wnwB1 LEU 139 HB3 0.12 -0.06 -0.14 -0.04 1.64 1.52 2wnwB1 LEU 139 HG 0.07 0.22 -0.19 -0.04 1.64 1.70 2wnwB1 LEU 139 HD13 0.03 0.01 -0.18 -0.04 0.93 0.75 2wnwB1 LEU 139 HD23 0.18 -0.01 -0.35 -0.04 0.89 0.67 2wnwB1 MET 140 H 0.08 0.48 0.21 -0.55 8.47 8.70 2wnwB1 MET 140 HA 0.06 0.29 0.99 -0.75 4.52 5.10 2wnwB1 MET 140 HB2 -0.02 0.02 -0.15 -0.04 2.15 1.97 2wnwB1 MET 140 HB3 -0.02 0.09 0.15 -0.04 2.03 2.22 2wnwB1 MET 140 HG2 -0.00 -0.08 -0.46 -0.04 2.63 2.05 2wnwB1 MET 140 HG3 0.02 -0.00 -0.45 -0.04 2.56 2.08 2wnwB1 MET 140 HE3 -0.16 -0.02 -0.34 -0.04 2.10 1.54 2wnwB1 ALA 141 H 0.07 0.68 0.36 -0.55 8.40 8.96 2wnwB1 ALA 141 HA 0.12 0.27 1.04 -0.75 4.34 5.02 2wnwB1 ALA 141 HB3 0.06 -0.01 -0.05 -0.04 1.41 1.37 2wnwB1 SER 142 H 0.18 0.60 0.34 -0.55 8.46 9.03 2wnwB1 SER 142 HA 0.03 0.27 0.85 -0.75 4.49 4.88 2wnwB1 SER 142 HB2 0.16 -0.05 -0.10 -0.04 3.95 3.92 2wnwB1 SER 142 HB3 -0.14 0.02 -0.15 -0.04 3.93 3.62 2wnwB1 PRO 143 HA 0.34 0.15 0.83 -0.51 4.44 5.25 2wnwB1 PRO 143 HB2 0.39 0.01 -0.12 -0.04 2.28 2.52 2wnwB1 PRO 143 HB3 0.55 0.08 0.04 -0.04 2.02 2.65 2wnwB1 PRO 143 HG2 0.16 0.17 0.03 -0.04 2.03 2.34 2wnwB1 PRO 143 HG3 0.01 -0.01 -0.03 -0.04 2.03 1.95 2wnwB1 PRO 143 HD2 0.01 0.04 -0.12 -0.04 3.68 3.57 2wnwB1 PRO 143 HD3 0.01 0.29 0.16 -0.04 3.65 4.07 2wnwB1 TRP 144 H 0.50 0.25 0.15 -0.55 7.97 8.32 2wnwB1 TRP 144 HA 0.02 0.11 0.75 -0.75 4.62 4.75 2wnwB1 TRP 144 HB2 0.05 0.20 0.13 -0.04 3.23 3.57 2wnwB1 TRP 144 HB3 0.08 0.01 -0.09 -0.04 3.23 3.19 2wnwB1 TRP 144 HD1 0.30 0.21 0.09 -0.04 7.22 7.79 2wnwB1 TRP 144 HE1 0.05 -0.06 -0.01 -0.04 10.20 10.14 2wnwB1 TRP 144 HE3 0.05 -0.02 -0.36 -0.04 7.59 7.23 2wnwB1 TRP 144 HZ2 -0.74 -0.04 -0.09 -0.04 7.44 6.52 2wnwB1 TRP 144 HZ3 0.07 0.14 -0.19 -0.04 7.13 7.10 2wnwB1 TRP 144 HH2 -0.07 0.05 -0.18 -0.04 7.19 6.95 2wnwB1 SER 145 H 0.18 0.11 0.08 -0.55 8.46 8.28 2wnwB1 SER 145 HA -0.11 0.13 0.28 -0.75 4.49 4.03 2wnwB1 SER 145 HB2 0.00 0.12 -0.15 -0.04 3.95 3.88 2wnwB1 SER 145 HB3 -0.02 -0.20 -0.07 -0.04 3.93 3.59 2wnwB1 PRO 146 HA -2.10 0.07 0.48 -0.51 4.44 2.38 2wnwB1 PRO 146 HB2 -0.84 0.04 -0.13 -0.04 2.28 1.31 2wnwB1 PRO 146 HB3 -1.85 -0.01 0.07 -0.04 2.02 0.19 2wnwB1 PRO 146 HG2 -0.84 -0.02 -0.05 -0.04 2.03 1.08 2wnwB1 PRO 146 HG3 -1.61 0.08 -0.05 -0.04 2.03 0.40 2wnwB1 PRO 146 HD2 -0.44 0.15 0.03 -0.04 3.68 3.37 2wnwB1 PRO 146 HD3 -0.33 0.17 -0.03 -0.04 3.65 3.42 2wnwB1 PRO 147 HA -0.15 0.04 0.41 -0.51 4.44 4.23 2wnwB1 PRO 147 HB2 -0.49 -0.12 -0.04 -0.04 2.28 1.59 2wnwB1 PRO 147 HB3 0.14 0.19 0.20 -0.04 2.02 2.50 2wnwB1 PRO 147 HG2 0.09 0.04 0.05 -0.04 2.03 2.18 2wnwB1 PRO 147 HG3 0.04 -0.05 0.14 -0.04 2.03 2.12 2wnwB1 PRO 147 HD2 -0.53 0.07 0.13 -0.04 3.68 3.32 2wnwB1 PRO 147 HD3 -0.64 0.17 0.21 -0.04 3.65 3.35 2wnwB1 ALA 148 H -0.04 0.11 0.08 -0.55 8.40 8.00 2wnwB1 ALA 148 HA -0.13 0.16 0.04 -0.75 4.34 3.66 2wnwB1 ALA 148 HB3 -0.00 0.04 -0.13 -0.04 1.41 1.27 2wnwB1 PHE 149 H 0.27 0.07 -0.22 -0.55 8.34 7.91 2wnwB1 PHE 149 HA -0.05 0.15 0.34 -0.75 4.62 4.31 2wnwB1 PHE 149 HB2 -0.02 0.00 0.07 -0.04 3.15 3.16 2wnwB1 PHE 149 HB3 -0.02 0.10 0.03 -0.04 3.06 3.13 2wnwB1 PHE 149 HD2 -0.01 0.02 -0.18 -0.04 7.28 7.06 2wnwB1 PHE 149 HE2 0.03 0.13 -0.27 -0.04 7.38 7.23 2wnwB1 PHE 149 HZ 0.06 0.06 -0.29 -0.04 7.32 7.12 2wnwB1 MET 150 H -0.64 0.38 -0.67 -0.55 8.47 7.00 2wnwB1 MET 150 HA -0.36 0.10 0.64 -0.75 4.52 4.16 2wnwB1 MET 150 HB2 -0.61 0.18 -0.05 -0.04 2.15 1.63 2wnwB1 MET 150 HB3 -0.39 -0.06 0.11 -0.04 2.03 1.65 2wnwB1 MET 150 HG2 -0.80 -0.02 -0.14 -0.04 2.63 1.63 2wnwB1 MET 150 HG3 -1.49 -0.08 -0.14 -0.04 2.56 0.81 2wnwB1 MET 150 HE3 0.16 0.00 -0.19 -0.04 2.10 2.03 2wnwB1 LYS 151 H -0.22 0.49 -0.26 -0.55 8.42 7.88 2wnwB1 LYS 151 HA -0.21 0.26 1.05 -0.75 4.32 4.66 2wnwB1 LYS 151 HB2 -0.16 -0.05 0.04 -0.04 1.87 1.66 2wnwB1 LYS 151 HB3 -0.18 -0.07 0.03 -0.04 1.79 1.52 2wnwB1 LYS 151 HG2 -0.34 -0.05 -0.34 -0.04 1.46 0.69 2wnwB1 LYS 151 HG3 -0.34 0.04 -0.36 -0.04 1.46 0.76 2wnwB1 LYS 151 HD2 -0.29 0.06 -0.22 -0.04 1.69 1.20 2wnwB1 LYS 151 HD3 -0.19 -0.09 -0.32 -0.04 1.68 1.04 2wnwB1 LYS 151 HE2 -0.17 -0.21 -0.03 -0.04 2.99 2.54 2wnwB1 LYS 151 HE3 -0.23 -0.14 -0.10 -0.04 2.99 2.48 2wnwB1 THR 152 H -0.13 0.52 0.32 -0.55 8.28 8.43 2wnwB1 THR 152 HA -0.06 0.10 0.43 -0.75 4.39 4.10 2wnwB1 THR 152 HB -0.06 0.04 0.12 -0.04 4.32 4.38 2wnwB1 THR 152 HG23 -0.07 0.06 0.02 -0.04 1.22 1.18 2wnwB1 ASN 153 H -0.09 0.05 -0.29 -0.55 8.53 7.65 2wnwB1 ASN 153 HA -0.05 0.22 0.82 -0.75 4.76 5.00 2wnwB1 ASN 153 HB2 -0.05 0.04 0.05 -0.04 2.88 2.88 2wnwB1 ASN 153 HB3 -0.07 -0.09 -0.05 -0.04 2.79 2.54 2wnwB1 ASN 153 HD21 -0.08 0.45 -0.29 -0.04 7.03 7.06 2wnwB1 ASN 153 HD22 -0.06 -0.08 -0.20 -0.04 7.74 7.36 2wnwB1 ASN 154 H -0.07 0.31 -0.33 -0.55 8.53 7.90 2wnwB1 ASN 154 HA -0.05 0.33 0.26 -0.75 4.76 4.55 2wnwB1 ASN 154 HB2 -0.01 0.03 -0.10 -0.04 2.88 2.75 2wnwB1 ASN 154 HB3 -0.02 0.10 -0.06 -0.04 2.79 2.77 2wnwB1 ASN 154 HD21 0.02 -0.06 0.02 -0.04 7.03 6.96 2wnwB1 ASN 154 HD22 0.00 0.04 0.03 -0.04 7.74 7.77 2wnwB1 ASP 155 H -0.08 0.19 -0.32 -0.55 8.40 7.64 2wnwB1 ASP 155 HA -0.04 -0.02 0.67 -0.75 4.63 4.49 2wnwB1 ASP 155 HB2 -0.03 0.17 -0.26 -0.04 2.71 2.54 2wnwB1 ASP 155 HB3 -0.05 0.20 -0.10 -0.04 2.70 2.70 2wnwB1 MET 156 H -0.04 0.05 0.09 -0.55 8.47 8.01 2wnwB1 MET 156 HA -0.10 0.21 0.41 -0.75 4.52 4.29 2wnwB1 MET 156 HB2 -0.04 -0.09 0.06 -0.04 2.15 2.04 2wnwB1 MET 156 HB3 -0.04 0.01 -0.04 -0.04 2.03 1.92 2wnwB1 MET 156 HG2 -0.13 0.34 -0.08 -0.04 2.63 2.72 2wnwB1 MET 156 HG3 -0.07 -0.16 0.01 -0.04 2.56 2.30 2wnwB1 MET 156 HE3 -0.15 0.09 -0.05 -0.04 2.10 1.95 2wnwB1 ASN 157 H -0.01 -0.06 -0.22 -0.55 8.53 7.69 2wnwB1 ASN 157 HA 0.03 0.20 0.25 -0.75 4.76 4.48 2wnwB1 ASN 157 HB2 0.02 -0.01 -0.12 -0.04 2.88 2.72 2wnwB1 ASN 157 HB3 0.05 0.28 -0.18 -0.04 2.79 2.89 2wnwB1 ASN 157 HD21 0.06 -0.08 -0.02 -0.04 7.03 6.95 2wnwB1 ASN 157 HD22 0.04 0.05 -0.01 -0.04 7.74 7.78 2wnwB1 GLY 158 H -0.09 0.42 0.05 -0.55 8.43 8.26 2wnwB1 GLY 158 HA2 -0.11 0.05 0.28 -0.51 4.01 3.72 2wnwB1 GLY 158 HA3 -0.07 0.00 0.31 -0.51 4.01 3.75 2wnwB1 GLY 159 H -0.12 0.13 -0.14 -0.55 8.43 7.76 2wnwB1 GLY 159 HA2 -0.13 0.01 0.11 -0.51 4.01 3.48 2wnwB1 GLY 159 HA3 -0.11 -0.06 0.48 -0.51 4.01 3.80 2wnwB1 GLY 160 H -0.10 0.03 0.14 -0.55 8.43 7.96 2wnwB1 GLY 160 HA2 -0.10 -0.01 0.33 -0.51 4.01 3.72 2wnwB1 GLY 160 HA3 -0.11 0.10 0.56 -0.51 4.01 4.05 2wnwB1 LYS 161 H -0.14 0.03 0.24 -0.55 8.42 7.99 2wnwB1 LYS 161 HA -0.30 0.23 0.77 -0.75 4.32 4.27 2wnwB1 LYS 161 HB2 -0.27 0.08 0.16 -0.04 1.87 1.80 2wnwB1 LYS 161 HB3 -0.18 0.07 -0.05 -0.04 1.79 1.59 2wnwB1 LYS 161 HG2 -0.11 -0.16 0.03 -0.04 1.46 1.18 2wnwB1 LYS 161 HG3 -0.10 0.06 -0.10 -0.04 1.46 1.27 2wnwB1 LYS 161 HD2 -0.08 -0.04 -0.13 -0.04 1.69 1.40 2wnwB1 LYS 161 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.52 2wnwB1 LYS 161 HE2 -0.09 0.12 -0.17 -0.04 2.99 2.81 2wnwB1 LYS 161 HE3 -0.04 -0.03 -0.10 -0.04 2.99 2.79 2wnwB1 LEU 162 H -0.55 0.23 0.12 -0.55 8.37 7.63 2wnwB1 LEU 162 HA -0.33 0.16 0.49 -0.75 4.35 3.92 2wnwB1 LEU 162 HB2 -0.61 0.04 0.06 -0.04 1.64 1.10 2wnwB1 LEU 162 HB3 -0.50 -0.05 0.08 -0.04 1.64 1.13 2wnwB1 LEU 162 HG -0.08 0.12 -0.30 -0.04 1.64 1.35 2wnwB1 LEU 162 HD13 -0.41 0.05 -0.02 -0.04 0.93 0.51 2wnwB1 LEU 162 HD23 -0.60 -0.01 -0.08 -0.04 0.89 0.17 2wnwB1 ARG 163 H -0.14 0.79 0.40 -0.55 8.46 8.96 2wnwB1 ARG 163 HA -0.04 0.03 0.47 -0.75 4.34 4.04 2wnwB1 ARG 163 HB2 -0.06 0.08 0.10 -0.04 1.90 1.99 2wnwB1 ARG 163 HB3 -0.02 -0.16 -0.01 -0.04 1.80 1.58 2wnwB1 ARG 163 HG2 -0.05 -0.03 -0.05 -0.04 1.67 1.49 2wnwB1 ARG 163 HG3 -0.09 0.06 -0.37 -0.04 1.67 1.23 2wnwB1 ARG 163 HD2 -0.01 -0.09 -0.04 -0.04 3.22 3.03 2wnwB1 ARG 163 HD3 -0.02 0.05 -0.10 -0.04 3.22 3.10 2wnwB1 ARG 164 H -0.02 0.17 0.20 -0.55 8.46 8.26 2wnwB1 ARG 164 HA -0.28 0.12 0.38 -0.75 4.34 3.81 2wnwB1 ARG 164 HB2 -0.12 0.04 0.17 -0.04 1.90 1.95 2wnwB1 ARG 164 HB3 -0.08 -0.00 0.09 -0.04 1.80 1.76 2wnwB1 ARG 164 HG2 -0.15 0.03 0.02 -0.04 1.67 1.52 2wnwB1 ARG 164 HG3 -0.22 -0.00 -0.03 -0.04 1.67 1.38 2wnwB1 ARG 164 HD2 -1.22 -0.01 0.10 -0.04 3.22 2.05 2wnwB1 ARG 164 HD3 -0.36 0.00 0.05 -0.04 3.22 2.87 2wnwB1 GLU 165 H -0.00 0.09 -0.20 -0.55 8.60 7.95 2wnwB1 GLU 165 HA 0.03 0.14 0.48 -0.75 4.29 4.19 2wnwB1 GLU 165 HB2 0.04 0.04 0.14 -0.04 2.09 2.27 2wnwB1 GLU 165 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 2wnwB1 GLU 165 HG2 0.03 0.03 -0.22 -0.04 2.34 2.14 2wnwB1 GLU 165 HG3 0.03 0.04 -0.03 -0.04 2.34 2.34 2wnwB1 CYS 166 H 0.11 0.55 -0.70 -0.55 8.50 7.91 2wnwB1 CYS 166 HA 0.11 0.15 0.91 -0.75 4.58 5.00 2wnwB1 CYS 166 HB2 -0.01 0.22 0.08 -0.04 2.97 3.22 2wnwB1 CYS 166 HB3 -0.02 -0.10 0.14 -0.04 2.97 2.95 2wnwB1 TYR 167 H 0.28 0.41 -0.09 -0.55 8.29 8.34 2wnwB1 TYR 167 HA 0.14 0.06 0.39 -0.75 4.56 4.39 2wnwB1 TYR 167 HB2 -0.36 0.09 0.16 -0.04 3.06 2.91 2wnwB1 TYR 167 HB3 -1.24 0.04 -0.04 -0.04 2.98 1.69 2wnwB1 TYR 167 HD2 -0.15 0.04 -0.04 -0.04 7.15 6.95 2wnwB1 TYR 167 HE2 0.05 0.10 -0.12 -0.04 6.85 6.85 2wnwB1 ALA 168 H 0.17 0.16 -0.15 -0.55 8.40 8.03 2wnwB1 ALA 168 HA 0.34 0.13 0.37 -0.75 4.34 4.42 2wnwB1 ALA 168 HB3 0.25 0.03 0.03 -0.04 1.41 1.68 2wnwB1 ASP 169 H 0.19 0.09 -0.33 -0.55 8.40 7.79 2wnwB1 ASP 169 HA 0.18 0.10 0.41 -0.75 4.63 4.57 2wnwB1 ASP 169 HB2 0.17 0.05 0.10 -0.04 2.71 2.99 2wnwB1 ASP 169 HB3 0.21 -0.04 -0.03 -0.04 2.70 2.79 2wnwB1 TRP 170 H 0.36 0.68 -0.08 -0.55 7.97 8.38 2wnwB1 TRP 170 HA 0.06 -0.04 0.44 -0.75 4.62 4.33 2wnwB1 TRP 170 HB2 -0.07 -0.02 0.10 -0.04 3.23 3.21 2wnwB1 TRP 170 HB3 0.08 0.12 0.13 -0.04 3.23 3.52 2wnwB1 TRP 170 HD1 -0.84 0.00 -0.05 -0.04 7.22 6.29 2wnwB1 TRP 170 HE1 -0.24 0.13 -0.06 -0.04 10.20 9.99 2wnwB1 TRP 170 HE3 0.03 -0.03 0.11 -0.04 7.59 7.66 2wnwB1 TRP 170 HZ2 -0.04 0.04 -0.15 -0.04 7.44 7.25 2wnwB1 TRP 170 HZ3 0.04 -0.09 0.02 -0.04 7.13 7.06 2wnwB1 TRP 170 HH2 -0.03 0.08 -0.08 -0.04 7.19 7.12 2wnwB1 ALA 171 H 0.32 0.56 -0.17 -0.55 8.40 8.56 2wnwB1 ALA 171 HA -0.07 0.03 0.37 -0.75 4.34 3.91 2wnwB1 ALA 171 HB3 -0.07 0.05 0.00 -0.04 1.41 1.35 2wnwB1 ASP 172 H 0.13 0.45 -0.23 -0.55 8.40 8.20 2wnwB1 ASP 172 HA 0.06 0.06 0.41 -0.75 4.63 4.40 2wnwB1 ASP 172 HB2 0.14 0.08 0.14 -0.04 2.71 3.04 2wnwB1 ASP 172 HB3 0.11 -0.04 -0.01 -0.04 2.70 2.72 2wnwB1 ILE 173 H 0.15 0.50 -0.19 -0.55 8.25 8.16 2wnwB1 ILE 173 HA 0.21 -0.00 0.39 -0.75 4.18 4.03 2wnwB1 ILE 173 HB 0.23 0.19 0.18 -0.04 1.89 2.45 2wnwB1 ILE 173 HG12 0.29 -0.05 -0.01 -0.04 1.49 1.68 2wnwB1 ILE 173 HG13 0.30 0.28 0.07 -0.04 1.21 1.82 2wnwB1 ILE 173 HG23 0.46 -0.04 -0.12 -0.04 0.93 1.20 2wnwB1 ILE 173 HD13 0.46 -0.06 -0.03 -0.04 0.88 1.21 2wnwB1 ILE 174 H -0.24 0.53 -0.20 -0.55 8.25 7.79 2wnwB1 ILE 174 HA -0.13 -0.05 0.38 -0.75 4.18 3.63 2wnwB1 ILE 174 HB -0.24 0.18 0.15 -0.04 1.89 1.94 2wnwB1 ILE 174 HG12 -0.72 -0.07 -0.00 -0.04 1.49 0.65 2wnwB1 ILE 174 HG13 -1.33 0.10 0.06 -0.04 1.21 0.00 2wnwB1 ILE 174 HG23 -0.12 -0.00 -0.11 -0.04 0.93 0.65 2wnwB1 ILE 174 HD13 -0.56 -0.01 -0.05 -0.04 0.88 0.22 2wnwB1 ILE 175 H -0.01 0.47 -0.22 -0.55 8.25 7.94 2wnwB1 ILE 175 HA 0.02 0.05 0.40 -0.75 4.18 3.90 2wnwB1 ILE 175 HB 0.04 0.10 0.15 -0.04 1.89 2.14 2wnwB1 ILE 175 HG12 -0.02 0.26 0.05 -0.04 1.49 1.74 2wnwB1 ILE 175 HG13 0.00 -0.05 -0.06 -0.04 1.21 1.06 2wnwB1 ILE 175 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 2wnwB1 ILE 175 HD13 -0.02 0.01 -0.15 -0.04 0.88 0.68 2wnwB1 ASN 176 H 0.10 0.63 -0.10 -0.55 8.53 8.62 2wnwB1 ASN 176 HA 0.07 0.02 0.39 -0.75 4.76 4.49 2wnwB1 ASN 176 HB2 0.25 0.08 0.17 -0.04 2.88 3.33 2wnwB1 ASN 176 HB3 0.26 -0.08 0.00 -0.04 2.79 2.93 2wnwB1 ASN 176 HD21 0.08 -0.01 -0.03 -0.04 7.03 7.03 2wnwB1 ASN 176 HD22 0.08 -0.05 -0.08 -0.04 7.74 7.65 2wnwB1 TYR 177 H 0.26 0.61 -0.23 -0.55 8.29 8.38 2wnwB1 TYR 177 HA -0.16 -0.07 0.42 -0.75 4.56 3.99 2wnwB1 TYR 177 HB2 0.22 -0.11 0.08 -0.04 3.06 3.21 2wnwB1 TYR 177 HB3 0.02 0.26 0.20 -0.04 2.98 3.43 2wnwB1 TYR 177 HD2 0.04 0.02 -0.06 -0.04 7.15 7.11 2wnwB1 TYR 177 HE2 -0.16 0.02 -0.09 -0.04 6.85 6.58 2wnwB1 LEU 178 H 0.13 0.53 -0.14 -0.55 8.37 8.34 2wnwB1 LEU 178 HA -0.18 -0.01 0.38 -0.75 4.35 3.79 2wnwB1 LEU 178 HB2 0.02 0.16 0.18 -0.04 1.64 1.96 2wnwB1 LEU 178 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.62 2wnwB1 LEU 178 HG 0.17 0.16 0.08 -0.04 1.64 2.01 2wnwB1 LEU 178 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2wnwB1 LEU 178 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.89 2wnwB1 LEU 179 H -0.03 0.55 -0.14 -0.55 8.37 8.20 2wnwB1 LEU 179 HA -0.05 0.06 0.49 -0.75 4.35 4.09 2wnwB1 LEU 179 HB2 -0.03 0.04 0.14 -0.04 1.64 1.75 2wnwB1 LEU 179 HB3 -0.04 -0.05 0.02 -0.04 1.64 1.53 2wnwB1 LEU 179 HG -0.01 0.13 0.02 -0.04 1.64 1.74 2wnwB1 LEU 179 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.82 2wnwB1 LEU 179 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 2wnwB1 GLU 180 H -0.22 0.60 -0.17 -0.55 8.60 8.27 2wnwB1 GLU 180 HA -0.23 -0.01 0.41 -0.75 4.29 3.70 2wnwB1 GLU 180 HB2 -0.97 -0.05 0.09 -0.04 2.09 1.12 2wnwB1 GLU 180 HB3 -0.81 0.18 0.26 -0.04 1.99 1.58 2wnwB1 GLU 180 HG2 -1.85 -0.13 -0.03 -0.04 2.34 0.28 2wnwB1 GLU 180 HG3 -0.51 0.06 -0.31 -0.04 2.34 1.54 2wnwB1 TYR 181 H -0.10 0.61 -0.06 -0.55 8.29 8.19 2wnwB1 TYR 181 HA -0.18 -0.04 0.37 -0.75 4.56 3.95 2wnwB1 TYR 181 HB2 -0.41 0.10 0.11 -0.04 3.06 2.83 2wnwB1 TYR 181 HB3 -0.22 0.13 -0.04 -0.04 2.98 2.80 2wnwB1 TYR 181 HD2 -0.46 0.08 -0.05 -0.04 7.15 6.67 2wnwB1 TYR 181 HE2 -0.11 -0.07 -0.09 -0.04 6.85 6.54 2wnwB1 ARG 182 H -0.06 0.46 -0.25 -0.55 8.46 8.07 2wnwB1 ARG 182 HA -0.03 0.08 0.32 -0.75 4.34 3.95 2wnwB1 ARG 182 HB2 -0.04 0.06 0.13 -0.04 1.90 2.01 2wnwB1 ARG 182 HB3 -0.06 0.06 0.19 -0.04 1.80 1.95 2wnwB1 ARG 182 HG2 -0.05 -0.04 -0.24 -0.04 1.67 1.29 2wnwB1 ARG 182 HG3 -0.03 -0.02 -0.02 -0.04 1.67 1.56 2wnwB1 ARG 182 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.11 2wnwB1 ARG 182 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.07 2wnwB1 ARG 183 H -0.12 0.56 -0.18 -0.55 8.46 8.17 2wnwB1 ARG 183 HA -0.14 0.02 0.43 -0.75 4.34 3.89 2wnwB1 ARG 183 HB2 -0.26 0.15 0.14 -0.04 1.90 1.89 2wnwB1 ARG 183 HB3 -0.29 -0.10 0.11 -0.04 1.80 1.48 2wnwB1 ARG 183 HG2 -0.11 -0.05 0.05 -0.04 1.67 1.52 2wnwB1 ARG 183 HG3 -0.11 0.21 0.09 -0.04 1.67 1.83 2wnwB1 ARG 183 HD2 -0.12 -0.06 0.02 -0.04 3.22 3.02 2wnwB1 ARG 183 HD3 -0.08 -0.04 0.00 -0.04 3.22 3.06 2wnwB1 HIS 184 H -0.09 0.35 -0.80 -0.55 8.41 7.33 2wnwB1 HIS 184 HA -0.13 0.12 0.80 -0.75 4.63 4.67 2wnwB1 HIS 184 HB2 -0.30 0.09 0.09 -0.04 3.26 3.10 2wnwB1 HIS 184 HB3 -0.22 -0.07 0.15 -0.04 3.20 3.02 2wnwB1 HIS 184 HD2 -0.13 0.01 0.01 -0.04 6.97 6.80 2wnwB1 HIS 184 HE1 -0.15 -0.10 -0.06 -0.04 7.75 7.39 2wnwB1 GLY 185 H -0.08 0.46 -0.29 -0.55 8.43 7.98 2wnwB1 GLY 185 HA2 -0.05 0.02 0.28 -0.51 4.01 3.76 2wnwB1 GLY 185 HA3 -0.05 0.01 0.38 -0.51 4.01 3.84 2wnwB1 ILE 186 H -0.04 0.53 -0.16 -0.55 8.25 8.04 2wnwB1 ILE 186 HA -0.03 0.20 0.90 -0.75 4.18 4.50 2wnwB1 ILE 186 HB 0.01 -0.05 -0.02 -0.04 1.89 1.79 2wnwB1 ILE 186 HG12 -0.11 0.05 -0.22 -0.04 1.49 1.17 2wnwB1 ILE 186 HG13 -0.11 0.19 -0.43 -0.04 1.21 0.82 2wnwB1 ILE 186 HG23 0.08 -0.02 -0.29 -0.04 0.93 0.65 2wnwB1 ILE 186 HD13 -0.28 -0.05 -0.09 -0.04 0.88 0.43 2wnwB1 ASN 187 H -0.00 0.27 0.04 -0.55 8.53 8.29 2wnwB1 ASN 187 HA 0.01 0.11 0.82 -0.75 4.76 4.94 2wnwB1 ASN 187 HB2 0.01 0.06 0.07 -0.04 2.88 2.98 2wnwB1 ASN 187 HB3 0.01 0.05 -0.06 -0.04 2.79 2.75 2wnwB1 ASN 187 HD21 -0.02 -0.02 -0.09 -0.04 7.03 6.86 2wnwB1 ASN 187 HD22 -0.01 0.08 -0.03 -0.04 7.74 7.73 2wnwB1 VAL 188 H 0.01 0.16 0.13 -0.55 8.24 7.99 2wnwB1 VAL 188 HA 0.05 0.12 0.74 -0.75 4.13 4.28 2wnwB1 VAL 188 HB 0.04 -0.01 0.07 -0.04 2.12 2.17 2wnwB1 VAL 188 HG13 0.08 -0.02 -0.13 -0.04 0.97 0.85 2wnwB1 VAL 188 HG23 0.02 -0.00 -0.20 -0.04 0.95 0.73 2wnwB1 GLN 189 H 0.06 0.53 0.34 -0.55 8.47 8.85 2wnwB1 GLN 189 HA 0.04 0.20 0.97 -0.75 4.36 4.81 2wnwB1 GLN 189 HB2 0.06 0.00 0.05 -0.04 2.15 2.22 2wnwB1 GLN 189 HB3 0.05 0.01 0.11 -0.04 2.02 2.15 2wnwB1 GLN 189 HG2 0.04 0.01 -0.17 -0.04 2.40 2.24 2wnwB1 GLN 189 HG3 0.05 0.01 -0.13 -0.04 2.39 2.27 2wnwB1 GLN 189 HE21 0.06 0.04 -0.05 -0.04 6.97 6.98 2wnwB1 GLN 189 HE22 0.05 0.04 -0.05 -0.04 7.69 7.69 2wnwB1 ALA 190 H 0.07 0.32 0.31 -0.55 8.40 8.55 2wnwB1 ALA 190 HA 0.10 0.29 0.88 -0.75 4.34 4.86 2wnwB1 ALA 190 HB3 0.18 0.00 -0.10 -0.04 1.41 1.45 2wnwB1 LEU 191 H 0.14 0.65 0.38 -0.55 8.37 9.00 2wnwB1 LEU 191 HA 0.06 0.28 0.95 -0.75 4.35 4.88 2wnwB1 LEU 191 HB2 0.04 -0.02 0.01 -0.04 1.64 1.63 2wnwB1 LEU 191 HB3 0.03 0.06 0.08 -0.04 1.64 1.76 2wnwB1 LEU 191 HG 0.04 -0.02 -0.41 -0.04 1.64 1.22 2wnwB1 LEU 191 HD13 0.00 -0.00 -0.13 -0.04 0.93 0.76 2wnwB1 LEU 191 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2wnwB1 SER 192 H 0.02 0.49 0.35 -0.55 8.46 8.78 2wnwB1 SER 192 HA 0.09 0.36 0.88 -0.75 4.49 5.06 2wnwB1 SER 192 HB2 -0.04 -0.03 -0.07 -0.04 3.95 3.77 2wnwB1 SER 192 HB3 -0.03 0.00 -0.15 -0.04 3.93 3.71 2wnwB1 VAL 193 H 0.00 0.30 0.20 -0.55 8.24 8.20 2wnwB1 VAL 193 HA 0.04 0.10 0.49 -0.75 4.13 4.01 2wnwB1 VAL 193 HB -0.10 -0.09 0.13 -0.04 2.12 2.03 2wnwB1 VAL 193 HG13 -0.34 -0.01 -0.09 -0.04 0.97 0.49 2wnwB1 VAL 193 HG23 0.10 0.06 0.02 -0.04 0.95 1.09 2wnwB1 GLN 194 H -0.17 0.13 -0.11 -0.55 8.47 7.77 2wnwB1 GLN 194 HA -0.12 0.21 0.51 -0.75 4.36 4.20 2wnwB1 GLN 194 HB2 -0.28 0.10 -0.23 -0.04 2.15 1.70 2wnwB1 GLN 194 HB3 -0.37 -0.17 -0.19 -0.04 2.02 1.26 2wnwB1 GLN 194 HG2 0.11 0.01 -0.16 -0.04 2.40 2.32 2wnwB1 GLN 194 HG3 -0.20 0.07 -0.61 -0.04 2.39 1.60 2wnwB1 GLN 194 HE21 -0.06 0.40 -0.09 -0.04 6.97 7.17 2wnwB1 GLN 194 HE22 -0.22 0.44 0.07 -0.04 7.69 7.94 2wnwB1 ASN 195 H -0.36 0.64 0.17 -0.55 8.53 8.44 2wnwB1 ASN 195 HA -0.54 0.03 0.55 -0.75 4.76 4.05 2wnwB1 ASN 195 HB2 -1.49 -0.02 -0.07 -0.04 2.88 1.26 2wnwB1 ASN 195 HB3 -1.22 0.03 0.17 -0.04 2.79 1.73 2wnwB1 ASN 195 HD21 -0.44 -0.10 -0.09 -0.04 7.03 6.35 2wnwB1 ASN 195 HD22 -1.07 0.08 -0.04 -0.04 7.74 6.66 2wnwB1 GLU 196 H -0.56 0.55 0.31 -0.55 8.60 8.36 2wnwB1 GLU 196 HA -0.88 -0.00 0.37 -0.75 4.29 3.02 2wnwB1 GLU 196 HB2 -0.37 0.18 -0.01 -0.04 2.09 1.84 2wnwB1 GLU 196 HB3 -0.61 -0.15 0.18 -0.04 1.99 1.36 2wnwB1 GLU 196 HG2 -0.09 -0.03 0.16 -0.04 2.34 2.34 2wnwB1 GLU 196 HG3 -0.25 0.01 -0.08 -0.04 2.34 1.98 2wnwB1 PRO 197 HA -0.12 0.40 0.44 -0.51 4.44 4.64 2wnwB1 PRO 197 HB2 0.07 0.00 0.10 -0.04 2.28 2.42 2wnwB1 PRO 197 HB3 -0.12 0.04 0.02 -0.04 2.02 1.91 2wnwB1 PRO 197 HG2 -0.70 -0.08 -0.01 -0.04 2.03 1.21 2wnwB1 PRO 197 HG3 -0.31 -0.08 0.07 -0.04 2.03 1.66 2wnwB1 PRO 197 HD2 -0.82 0.15 0.15 -0.04 3.68 3.12 2wnwB1 PRO 197 HD3 -0.44 0.42 -0.08 -0.04 3.65 3.50 2wnwB1 VAL 198 H -0.64 0.04 -0.59 -0.55 8.24 6.50 2wnwB1 VAL 198 HA -0.09 0.20 0.98 -0.75 4.13 4.47 2wnwB1 VAL 198 HB -0.01 -0.02 0.15 -0.04 2.12 2.20 2wnwB1 VAL 198 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 2wnwB1 VAL 198 HG23 -0.43 -0.01 -0.13 -0.04 0.95 0.34 2wnwB1 ALA 199 H -0.38 0.66 0.01 -0.55 8.40 8.14 2wnwB1 ALA 199 HA -0.18 0.15 1.10 -0.75 4.34 4.66 2wnwB1 ALA 199 HB3 -0.28 0.01 -0.02 -0.04 1.41 1.09 2wnwB1 VAL 200 H -0.15 0.15 0.11 -0.55 8.24 7.80 2wnwB1 VAL 200 HA -0.18 0.09 0.56 -0.75 4.13 3.84 2wnwB1 VAL 200 HB -0.13 -0.02 0.04 -0.04 2.12 1.97 2wnwB1 VAL 200 HG13 -0.14 0.01 -0.40 -0.04 0.97 0.40 2wnwB1 VAL 200 HG23 -0.10 -0.00 -0.07 -0.04 0.95 0.74 2wnwB1 LYS 201 H -0.29 0.21 0.15 -0.55 8.42 7.93 2wnwB1 LYS 201 HA -0.60 0.19 0.84 -0.75 4.32 3.99 2wnwB1 LYS 201 HB2 -0.79 0.24 -0.14 -0.04 1.87 1.14 2wnwB1 LYS 201 HB3 -2.25 -0.21 0.03 -0.04 1.79 -0.68 2wnwB1 LYS 201 HG2 -0.39 0.11 -0.46 -0.04 1.46 0.68 2wnwB1 LYS 201 HG3 -0.40 0.04 -0.12 -0.04 1.46 0.94 2wnwB1 LYS 201 HD2 -1.05 -0.08 -0.03 -0.04 1.69 0.49 2wnwB1 LYS 201 HD3 -0.50 0.17 -0.10 -0.04 1.68 1.21 2wnwB1 LYS 201 HE2 -0.16 0.02 -0.16 -0.04 2.99 2.65 2wnwB1 LYS 201 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.88 2wnwB1 THR 202 H -0.67 0.17 0.13 -0.55 8.28 7.37 2wnwB1 THR 202 HA -0.13 0.11 0.51 -0.75 4.39 4.13 2wnwB1 THR 202 HB 0.00 0.04 0.11 -0.04 4.32 4.43 2wnwB1 THR 202 HG23 -0.11 0.01 0.03 -0.04 1.22 1.11 2wnwB1 TRP 203 H -0.67 -0.03 -0.34 -0.55 7.97 6.38 2wnwB1 TRP 203 HA 0.06 0.21 0.72 -0.75 4.62 4.86 2wnwB1 TRP 203 HB2 -0.10 -0.13 0.04 -0.04 3.23 2.99 2wnwB1 TRP 203 HB3 -0.19 0.01 -0.06 -0.04 3.23 2.94 2wnwB1 TRP 203 HD1 0.23 0.29 -0.19 -0.04 7.22 7.51 2wnwB1 TRP 203 HE1 0.19 0.09 -0.05 -0.04 10.20 10.39 2wnwB1 TRP 203 HE3 -0.10 0.02 -0.06 -0.04 7.59 7.41 2wnwB1 TRP 203 HZ2 -0.03 0.04 -0.04 -0.04 7.44 7.37 2wnwB1 TRP 203 HZ3 -0.04 0.08 -0.03 -0.04 7.13 7.10 2wnwB1 TRP 203 HH2 -0.03 0.05 -0.02 -0.04 7.19 7.14 2wnwB1 ASP 204 H 0.48 -0.00 -0.10 -0.55 8.40 8.22 2wnwB1 ASP 204 HA 0.15 0.29 0.17 -0.75 4.63 4.48 2wnwB1 ASP 204 HB2 0.42 -0.15 0.04 -0.04 2.71 2.98 2wnwB1 ASP 204 HB3 0.22 0.14 -0.16 -0.04 2.70 2.85 2wnwB1 SER 205 H 0.02 0.65 0.40 -0.55 8.46 8.99 2wnwB1 SER 205 HA -0.01 0.23 0.72 -0.75 4.49 4.68 2wnwB1 SER 205 HB2 -0.16 0.17 0.19 -0.04 3.95 4.11 2wnwB1 SER 205 HB3 -0.14 0.01 -0.02 -0.04 3.93 3.74 2wnwB1 CYS 206 H -0.11 0.34 0.16 -0.55 8.50 8.34 2wnwB1 CYS 206 HA -0.15 0.20 0.45 -0.75 4.58 4.32 2wnwB1 CYS 206 HB2 -0.16 0.10 -0.19 -0.04 2.97 2.68 2wnwB1 CYS 206 HB3 -0.05 -0.03 -0.09 -0.04 2.97 2.77 2wnwB1 LEU 207 H -0.16 0.66 0.22 -0.55 8.37 8.54 2wnwB1 LEU 207 HA -0.04 0.33 0.77 -0.75 4.35 4.65 2wnwB1 LEU 207 HB2 -0.10 -0.08 -0.02 -0.04 1.64 1.40 2wnwB1 LEU 207 HB3 -0.03 0.00 -0.03 -0.04 1.64 1.55 2wnwB1 LEU 207 HG -0.11 -0.02 -0.13 -0.04 1.64 1.34 2wnwB1 LEU 207 HD13 -0.07 -0.03 -0.09 -0.04 0.93 0.71 2wnwB1 LEU 207 HD23 -0.11 0.01 -0.47 -0.04 0.89 0.28 2wnwB1 TYR 208 H 0.17 0.83 0.38 -0.55 8.29 9.13 2wnwB1 TYR 208 HA 0.04 0.05 0.78 -0.75 4.56 4.67 2wnwB1 TYR 208 HB2 0.09 0.02 0.06 -0.04 3.06 3.18 2wnwB1 TYR 208 HB3 0.13 -0.06 -0.01 -0.04 2.98 3.00 2wnwB1 TYR 208 HD2 -0.06 -0.00 -0.32 -0.04 7.15 6.73 2wnwB1 TYR 208 HE2 -0.41 0.03 -0.14 -0.04 6.85 6.29 2wnwB1 SER 209 H 0.18 0.06 0.16 -0.55 8.46 8.32 2wnwB1 SER 209 HA 0.22 0.21 0.60 -0.75 4.49 4.77 2wnwB1 SER 209 HB2 0.01 0.03 0.18 -0.04 3.95 4.14 2wnwB1 SER 209 HB3 0.07 0.12 0.13 -0.04 3.93 4.21 2wnwB1 VAL 210 H -0.35 0.21 0.16 -0.55 8.24 7.71 2wnwB1 VAL 210 HA -0.47 0.11 0.40 -0.75 4.13 3.42 2wnwB1 VAL 210 HB -2.11 0.04 0.13 -0.04 2.12 0.14 2wnwB1 VAL 210 HG13 -0.43 0.02 -0.02 -0.04 0.97 0.50 2wnwB1 VAL 210 HG23 -1.03 0.04 -0.01 -0.04 0.95 -0.10 2wnwB1 GLU 211 H -0.13 0.05 -0.14 -0.55 8.60 7.83 2wnwB1 GLU 211 HA -0.07 0.16 0.38 -0.75 4.29 4.01 2wnwB1 GLU 211 HB2 -0.01 -0.09 0.07 -0.04 2.09 2.02 2wnwB1 GLU 211 HB3 0.00 0.07 -0.01 -0.04 1.99 2.00 2wnwB1 GLU 211 HG2 -0.04 0.05 0.02 -0.04 2.34 2.34 2wnwB1 GLU 211 HG3 -0.07 0.09 0.03 -0.04 2.34 2.35 2wnwB1 GLU 212 H 0.10 -0.01 -0.28 -0.55 8.60 7.87 2wnwB1 GLU 212 HA 0.27 0.09 0.43 -0.75 4.29 4.34 2wnwB1 GLU 212 HB2 0.28 -0.09 0.20 -0.04 2.09 2.44 2wnwB1 GLU 212 HB3 0.42 0.09 0.04 -0.04 1.99 2.51 2wnwB1 GLU 212 HG2 0.17 0.08 0.04 -0.04 2.34 2.58 2wnwB1 GLU 212 HG3 0.11 -0.08 0.04 -0.04 2.34 2.37 2wnwB1 GLU 213 H 0.23 0.59 -0.11 -0.55 8.60 8.77 2wnwB1 GLU 213 HA -0.06 0.06 0.37 -0.75 4.29 3.91 2wnwB1 GLU 213 HB2 0.21 0.04 0.02 -0.04 2.09 2.32 2wnwB1 GLU 213 HB3 0.27 0.04 0.11 -0.04 1.99 2.37 2wnwB1 GLU 213 HG2 0.08 0.03 -0.22 -0.04 2.34 2.19 2wnwB1 GLU 213 HG3 -0.12 0.01 0.00 -0.04 2.34 2.19 2wnwB1 THR 214 H 0.06 0.53 -0.14 -0.55 8.28 8.18 2wnwB1 THR 214 HA 0.04 0.08 0.46 -0.75 4.39 4.21 2wnwB1 THR 214 HB -0.05 -0.01 0.05 -0.04 4.32 4.27 2wnwB1 THR 214 HG23 -0.13 0.02 0.06 -0.04 1.22 1.13 2wnwB1 ALA 215 H 0.15 0.46 -0.21 -0.55 8.40 8.25 2wnwB1 ALA 215 HA 0.13 0.02 0.44 -0.75 4.34 4.17 2wnwB1 ALA 215 HB3 0.24 0.02 0.12 -0.04 1.41 1.75 2wnwB1 PHE 216 H 0.40 0.56 -0.17 -0.55 8.34 8.57 2wnwB1 PHE 216 HA 0.35 -0.03 0.35 -0.75 4.62 4.53 2wnwB1 PHE 216 HB2 0.02 0.01 0.12 -0.04 3.15 3.26 2wnwB1 PHE 216 HB3 -0.01 0.16 0.14 -0.04 3.06 3.31 2wnwB1 PHE 216 HD2 -0.26 -0.01 -0.05 -0.04 7.28 6.92 2wnwB1 PHE 216 HE2 -0.12 0.10 0.02 -0.04 7.38 7.33 2wnwB1 PHE 216 HZ -0.43 -0.02 -0.23 -0.04 7.32 6.60 2wnwB1 ALA 217 H 0.18 0.39 -0.25 -0.55 8.40 8.17 2wnwB1 ALA 217 HA -0.05 0.01 0.44 -0.75 4.34 3.99 2wnwB1 ALA 217 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 2wnwB1 VAL 218 H 0.05 0.62 -0.00 -0.55 8.24 8.35 2wnwB1 VAL 218 HA -0.02 0.15 0.55 -0.75 4.13 4.06 2wnwB1 VAL 218 HB 0.02 -0.04 0.06 -0.04 2.12 2.12 2wnwB1 VAL 218 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.75 2wnwB1 VAL 218 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.84 2wnwB1 GLN 219 H 0.07 0.70 0.10 -0.55 8.47 8.80 2wnwB1 GLN 219 HA -0.12 0.14 0.67 -0.75 4.36 4.29 2wnwB1 GLN 219 HB2 0.12 0.14 0.09 -0.04 2.15 2.46 2wnwB1 GLN 219 HB3 -0.31 -0.06 0.04 -0.04 2.02 1.65 2wnwB1 GLN 219 HG2 -0.05 0.01 0.00 -0.04 2.40 2.32 2wnwB1 GLN 219 HG3 0.01 -0.05 -0.01 -0.04 2.39 2.31 2wnwB1 GLN 219 HE21 0.05 -0.04 0.00 -0.04 6.97 6.95 2wnwB1 GLN 219 HE22 0.04 0.00 -0.00 -0.04 7.69 7.69 2wnwB1 TYR 220 H 0.03 0.26 -0.19 -0.55 8.29 7.84 2wnwB1 TYR 220 HA -0.08 0.20 1.04 -0.75 4.56 4.97 2wnwB1 TYR 220 HB2 -0.53 0.15 0.15 -0.04 3.06 2.80 2wnwB1 TYR 220 HB3 -0.22 -0.05 -0.05 -0.04 2.98 2.62 2wnwB1 TYR 220 HD2 0.11 0.06 -0.15 -0.04 7.15 7.13 2wnwB1 TYR 220 HE2 0.15 -0.04 -0.09 -0.04 6.85 6.83 2wnwB1 LEU 221 H -0.27 0.57 0.21 -0.55 8.37 8.33 2wnwB1 LEU 221 HA -0.18 0.00 0.48 -0.75 4.35 3.90 2wnwB1 LEU 221 HB2 -0.17 0.18 0.30 -0.04 1.64 1.91 2wnwB1 LEU 221 HB3 -0.11 0.02 -0.03 -0.04 1.64 1.48 2wnwB1 LEU 221 HG -0.81 -0.02 -0.02 -0.04 1.64 0.75 2wnwB1 LEU 221 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.83 2wnwB1 LEU 221 HD23 -0.16 -0.01 -0.02 -0.04 0.89 0.66 2wnwB1 ARG 222 H -0.08 0.50 0.03 -0.55 8.46 8.37 2wnwB1 ARG 222 HA -0.04 0.04 0.33 -0.75 4.34 3.92 2wnwB1 ARG 222 HB2 -0.05 0.18 0.17 -0.04 1.90 2.16 2wnwB1 ARG 222 HB3 -0.03 -0.05 -0.02 -0.04 1.80 1.65 2wnwB1 ARG 222 HG2 -0.03 0.10 0.07 -0.04 1.67 1.77 2wnwB1 ARG 222 HG3 -0.02 -0.04 0.08 -0.04 1.67 1.65 2wnwB1 ARG 222 HD2 -0.02 -0.04 0.05 -0.04 3.22 3.17 2wnwB1 ARG 222 HD3 -0.03 -0.10 0.03 -0.04 3.22 3.08 2wnwB1 PRO 223 HA -0.04 0.03 0.39 -0.51 4.44 4.32 2wnwB1 PRO 223 HB2 -0.06 0.04 -0.01 -0.04 2.28 2.20 2wnwB1 PRO 223 HB3 -0.05 -0.02 0.03 -0.04 2.02 1.93 2wnwB1 PRO 223 HG2 -0.12 0.19 -0.09 -0.04 2.03 1.97 2wnwB1 PRO 223 HG3 -0.07 0.01 -0.00 -0.04 2.03 1.93 2wnwB1 PRO 223 HD2 -0.09 0.08 -0.77 -0.04 3.68 2.86 2wnwB1 PRO 223 HD3 -0.07 0.28 -0.14 -0.04 3.65 3.69 2wnwB1 ARG 224 H -0.04 0.39 -0.26 -0.55 8.46 7.99 2wnwB1 ARG 224 HA -0.01 -0.01 0.39 -0.75 4.34 3.95 2wnwB1 ARG 224 HB2 -0.04 0.16 0.10 -0.04 1.90 2.09 2wnwB1 ARG 224 HB3 -0.01 -0.06 -0.02 -0.04 1.80 1.66 2wnwB1 ARG 224 HG2 0.01 -0.07 -0.01 -0.04 1.67 1.56 2wnwB1 ARG 224 HG3 -0.01 0.07 0.05 -0.04 1.67 1.74 2wnwB1 ARG 224 HD2 -0.00 0.07 -0.11 -0.04 3.22 3.14 2wnwB1 ARG 224 HD3 0.02 -0.05 -0.18 -0.04 3.22 2.97 2wnwB1 LEU 225 H -0.03 0.63 -0.15 -0.55 8.37 8.27 2wnwB1 LEU 225 HA -0.01 0.02 0.38 -0.75 4.35 3.98 2wnwB1 LEU 225 HB2 -0.03 0.14 0.04 -0.04 1.64 1.75 2wnwB1 LEU 225 HB3 -0.01 0.07 -0.16 -0.04 1.64 1.49 2wnwB1 LEU 225 HG -0.04 0.08 -0.02 -0.04 1.64 1.62 2wnwB1 LEU 225 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.66 2wnwB1 LEU 225 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2wnwB1 ALA 226 H -0.02 0.61 -0.20 -0.55 8.40 8.24 2wnwB1 ALA 226 HA -0.01 -0.08 0.39 -0.75 4.34 3.88 2wnwB1 ALA 226 HB3 -0.02 0.05 0.10 -0.04 1.41 1.51 2wnwB1 ARG 227 H -0.01 0.48 -0.16 -0.55 8.46 8.21 2wnwB1 ARG 227 HA -0.01 0.04 0.45 -0.75 4.34 4.07 2wnwB1 ARG 227 HB2 -0.00 0.10 0.09 -0.04 1.90 2.05 2wnwB1 ARG 227 HB3 -0.00 -0.05 0.10 -0.04 1.80 1.80 2wnwB1 ARG 227 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.61 2wnwB1 ARG 227 HG3 -0.01 0.15 0.06 -0.04 1.67 1.82 2wnwB1 ARG 227 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2wnwB1 ARG 227 HD3 -0.00 -0.00 -0.05 -0.04 3.22 3.12 2wnwB1 GLN 228 H -0.01 0.29 -0.67 -0.55 8.47 7.54 2wnwB1 GLN 228 HA -0.00 0.13 0.80 -0.75 4.36 4.53 2wnwB1 GLN 228 HB2 -0.00 0.06 0.08 -0.04 2.15 2.24 2wnwB1 GLN 228 HB3 -0.00 -0.04 0.12 -0.04 2.02 2.05 2wnwB1 GLN 228 HG2 -0.00 0.15 -0.09 -0.04 2.40 2.42 2wnwB1 GLN 228 HG3 0.00 -0.08 -0.03 -0.04 2.39 2.24 2wnwB1 GLN 228 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.85 2wnwB1 GLN 228 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.56 2wnwB1 GLY 229 H -0.01 0.41 -0.24 -0.55 8.43 8.05 2wnwB1 GLY 229 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 2wnwB1 GLY 229 HA3 -0.00 0.07 0.51 -0.51 4.01 4.08 2wnwB1 MET 230 H -0.01 0.74 -0.03 -0.55 8.47 8.63 2wnwB1 MET 230 HA 0.00 0.20 0.82 -0.75 4.52 4.79 2wnwB1 MET 230 HB2 -0.00 0.00 0.09 -0.04 2.15 2.20 2wnwB1 MET 230 HB3 0.00 -0.03 0.15 -0.04 2.03 2.10 2wnwB1 MET 230 HG2 -0.00 0.04 -0.09 -0.04 2.63 2.55 2wnwB1 MET 230 HG3 -0.00 0.11 -0.34 -0.04 2.56 2.29 2wnwB1 MET 230 HE3 -0.01 0.03 -0.06 -0.04 2.10 2.02 2wnwB1 ASP 231 H -0.00 0.14 -0.33 -0.55 8.40 7.65 2wnwB1 ASP 231 HA -0.01 0.08 0.28 -0.75 4.63 4.22 2wnwB1 ASP 231 HB2 -0.01 0.06 -0.02 -0.04 2.71 2.70 2wnwB1 ASP 231 HB3 -0.01 -0.03 0.07 -0.04 2.70 2.69 2wnwB1 GLU 232 H 0.00 0.06 -0.41 -0.55 8.60 7.70 2wnwB1 GLU 232 HA -0.00 0.12 0.46 -0.75 4.29 4.11 2wnwB1 GLU 232 HB2 0.01 0.02 -0.04 -0.04 2.09 2.03 2wnwB1 GLU 232 HB3 0.01 0.03 0.08 -0.04 1.99 2.06 2wnwB1 GLU 232 HG2 0.00 -0.08 -0.03 -0.04 2.34 2.19 2wnwB1 GLU 232 HG3 0.01 0.01 -0.00 -0.04 2.34 2.31 2wnwB1 MET 233 H 0.00 0.34 -0.45 -0.55 8.47 7.81 2wnwB1 MET 233 HA 0.02 0.09 0.36 -0.75 4.52 4.23 2wnwB1 MET 233 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 2wnwB1 MET 233 HB3 -0.00 -0.02 -0.02 -0.04 2.03 1.95 2wnwB1 MET 233 HG2 0.01 -0.12 -0.19 -0.04 2.63 2.29 2wnwB1 MET 233 HG3 0.02 0.12 -0.41 -0.04 2.56 2.25 2wnwB1 MET 233 HE3 0.02 -0.03 -0.11 -0.04 2.10 1.94 2wnwB1 GLU 234 H 0.04 0.59 0.40 -0.55 8.60 9.08 2wnwB1 GLU 234 HA -0.06 0.17 0.80 -0.75 4.29 4.45 2wnwB1 GLU 234 HB2 0.14 -0.07 0.21 -0.04 2.09 2.33 2wnwB1 GLU 234 HB3 -0.14 -0.09 0.02 -0.04 1.99 1.74 2wnwB1 GLU 234 HG2 -0.02 0.06 0.03 -0.04 2.34 2.37 2wnwB1 GLU 234 HG3 0.04 0.15 0.11 -0.04 2.34 2.60 2wnwB1 ILE 235 H -0.14 0.19 0.25 -0.55 8.25 8.00 2wnwB1 ILE 235 HA 0.04 0.23 1.05 -0.75 4.18 4.75 2wnwB1 ILE 235 HB -0.04 0.07 0.21 -0.04 1.89 2.09 2wnwB1 ILE 235 HG12 0.00 -0.02 -0.17 -0.04 1.49 1.26 2wnwB1 ILE 235 HG13 -0.02 0.12 -0.37 -0.04 1.21 0.89 2wnwB1 ILE 235 HG23 0.02 -0.05 -0.19 -0.04 0.93 0.68 2wnwB1 ILE 235 HD13 -0.02 0.00 -0.06 -0.04 0.88 0.75 2wnwB1 TYR 236 H 0.20 0.73 0.41 -0.55 8.29 9.09 2wnwB1 TYR 236 HA 0.08 0.29 0.94 -0.75 4.56 5.12 2wnwB1 TYR 236 HB2 -0.01 0.01 0.04 -0.04 3.06 3.07 2wnwB1 TYR 236 HB3 0.03 -0.11 -0.07 -0.04 2.98 2.80 2wnwB1 TYR 236 HD2 0.03 0.03 -0.41 -0.04 7.15 6.76 2wnwB1 TYR 236 HE2 0.01 0.04 -0.24 -0.04 6.85 6.62 2wnwB1 ILE 237 H 0.25 0.54 0.44 -0.55 8.25 8.92 2wnwB1 ILE 237 HA 0.13 0.11 0.96 -0.75 4.18 4.63 2wnwB1 ILE 237 HB 0.39 -0.15 0.13 -0.04 1.89 2.22 2wnwB1 ILE 237 HG12 0.20 0.25 0.08 -0.04 1.49 1.98 2wnwB1 ILE 237 HG13 0.36 -0.07 -0.15 -0.04 1.21 1.31 2wnwB1 ILE 237 HG23 0.09 0.02 -0.16 -0.04 0.93 0.83 2wnwB1 ILE 237 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.75 2wnwB1 TRP 238 H 0.25 0.14 0.10 -0.55 7.97 7.92 2wnwB1 TRP 238 HA -0.84 -0.01 0.37 -0.75 4.62 3.39 2wnwB1 TRP 238 HB2 -0.08 -0.03 -0.06 -0.04 3.23 3.02 2wnwB1 TRP 238 HB3 -0.06 0.24 0.61 -0.04 3.23 3.98 2wnwB1 TRP 238 HD1 -0.00 0.28 0.09 -0.04 7.22 7.54 2wnwB1 TRP 238 HE1 -0.10 0.34 -0.32 -0.04 10.20 10.07 2wnwB1 TRP 238 HE3 -2.49 -0.00 0.02 -0.04 7.59 5.08 2wnwB1 TRP 238 HZ2 -0.10 -0.08 -0.11 -0.04 7.44 7.11 2wnwB1 TRP 238 HZ3 -1.14 0.00 -0.04 -0.04 7.13 5.91 2wnwB1 TRP 238 HH2 -0.04 -0.01 -0.05 -0.04 7.19 7.05 2wnwB1 ASP 239 H 0.03 0.50 0.26 -0.55 8.40 8.65 2wnwB1 ASP 239 HA -0.36 -0.00 0.04 -0.75 4.63 3.55 2wnwB1 ASP 239 HB2 -0.21 -0.05 -0.37 -0.04 2.71 2.04 2wnwB1 ASP 239 HB3 -0.42 0.14 0.20 -0.04 2.70 2.58 2wnwB1 HIS 240 H -1.20 0.31 -0.06 -0.55 8.41 6.93 2wnwB1 HIS 240 HA -1.13 0.12 0.65 -0.75 4.63 3.52 2wnwB1 HIS 240 HB2 -1.73 0.17 -0.25 -0.04 3.26 1.42 2wnwB1 HIS 240 HB3 -3.43 0.04 -0.09 -0.04 3.20 -0.32 2wnwB1 HIS 240 HD2 -0.59 0.04 -0.04 -0.04 6.97 6.33 2wnwB1 HIS 240 HE1 -0.19 0.06 -0.01 -0.04 7.75 7.56 2wnwB1 ASP 241 H -1.48 0.13 0.09 -0.55 8.40 6.59 2wnwB1 ASP 241 HA -0.01 0.17 0.40 -0.75 4.63 4.43 2wnwB1 ASP 241 HB2 -0.27 0.02 0.03 -0.04 2.71 2.45 2wnwB1 ASP 241 HB3 -0.01 -0.07 0.03 -0.04 2.70 2.62 2wnwB1 LYS 242 H 0.14 0.28 0.18 -0.55 8.42 8.47 2wnwB1 LYS 242 HA 0.12 0.12 0.45 -0.75 4.32 4.25 2wnwB1 LYS 242 HB2 0.09 0.07 0.03 -0.04 1.87 2.02 2wnwB1 LYS 242 HB3 -0.04 0.04 0.08 -0.04 1.79 1.83 2wnwB1 LYS 242 HG2 -0.37 -0.04 0.01 -0.04 1.46 1.02 2wnwB1 LYS 242 HG3 0.27 0.20 0.15 -0.04 1.46 2.04 2wnwB1 LYS 242 HD2 -0.06 0.06 -0.01 -0.04 1.69 1.64 2wnwB1 LYS 242 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.53 2wnwB1 LYS 242 HE2 0.41 -0.07 0.00 -0.04 2.99 3.28 2wnwB1 LYS 242 HE3 0.12 0.15 0.15 -0.04 2.99 3.37 2wnwB1 ASP 243 H -0.07 0.04 -0.31 -0.55 8.40 7.51 2wnwB1 ASP 243 HA -0.66 0.10 0.39 -0.75 4.63 3.70 2wnwB1 ASP 243 HB2 -0.34 0.05 0.05 -0.04 2.71 2.42 2wnwB1 ASP 243 HB3 -0.53 0.04 0.02 -0.04 2.70 2.19 2wnwB1 GLY 244 H 0.17 0.27 -0.36 -0.55 8.43 7.96 2wnwB1 GLY 244 HA2 -0.09 0.20 0.83 -0.51 4.01 4.44 2wnwB1 GLY 244 HA3 0.05 0.02 0.26 -0.51 4.01 3.84 2wnwB1 LEU 245 H -0.18 0.40 -0.34 -0.55 8.37 7.69 2wnwB1 LEU 245 HA -0.93 0.06 0.33 -0.75 4.35 3.05 2wnwB1 LEU 245 HB2 -0.12 0.05 0.12 -0.04 1.64 1.64 2wnwB1 LEU 245 HB3 -0.15 -0.04 0.07 -0.04 1.64 1.49 2wnwB1 LEU 245 HG -0.09 0.05 -0.19 -0.04 1.64 1.36 2wnwB1 LEU 245 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.79 2wnwB1 LEU 245 HD23 -0.27 -0.00 -0.14 -0.04 0.89 0.44 2wnwB1 VAL 246 H -0.13 0.16 -0.04 -0.55 8.24 7.67 2wnwB1 VAL 246 HA 0.01 0.15 0.40 -0.75 4.13 3.93 2wnwB1 VAL 246 HB -0.08 -0.04 0.07 -0.04 2.12 2.03 2wnwB1 VAL 246 HG13 0.00 0.02 -0.14 -0.04 0.97 0.81 2wnwB1 VAL 246 HG23 0.03 0.02 0.07 -0.04 0.95 1.02 2wnwB1 ASP 247 H -0.11 0.09 -0.25 -0.55 8.40 7.58 2wnwB1 ASP 247 HA -0.03 0.07 0.32 -0.75 4.63 4.24 2wnwB1 ASP 247 HB2 -0.06 0.05 0.06 -0.04 2.71 2.73 2wnwB1 ASP 247 HB3 -0.00 0.00 -0.01 -0.04 2.70 2.65 2wnwB1 TRP 248 H -0.15 0.43 -0.22 -0.55 7.97 7.49 2wnwB1 TRP 248 HA -0.16 -0.02 0.46 -0.75 4.62 4.14 2wnwB1 TRP 248 HB2 -0.91 0.08 0.13 -0.04 3.23 2.49 2wnwB1 TRP 248 HB3 -0.73 0.12 0.11 -0.04 3.23 2.69 2wnwB1 TRP 248 HD1 0.00 0.08 -0.18 -0.04 7.22 7.08 2wnwB1 TRP 248 HE1 0.14 -0.06 0.02 -0.04 10.20 10.26 2wnwB1 TRP 248 HE3 0.06 0.03 0.00 -0.04 7.59 7.65 2wnwB1 TRP 248 HZ2 0.11 0.03 -0.14 -0.04 7.44 7.40 2wnwB1 TRP 248 HZ3 0.17 0.02 0.01 -0.04 7.13 7.28 2wnwB1 TRP 248 HH2 0.12 0.29 -0.14 -0.04 7.19 7.42 2wnwB1 ALA 249 H 0.01 0.58 -0.03 -0.55 8.40 8.42 2wnwB1 ALA 249 HA 0.21 -0.02 0.37 -0.75 4.34 4.15 2wnwB1 ALA 249 HB3 0.19 0.03 0.06 -0.04 1.41 1.65 2wnwB1 GLU 250 H 0.04 0.58 -0.24 -0.55 8.60 8.44 2wnwB1 GLU 250 HA 0.08 0.06 0.33 -0.75 4.29 4.01 2wnwB1 GLU 250 HB2 0.04 0.11 0.08 -0.04 2.09 2.27 2wnwB1 GLU 250 HB3 -0.01 0.07 0.10 -0.04 1.99 2.11 2wnwB1 GLU 250 HG2 0.01 -0.02 -0.13 -0.04 2.34 2.16 2wnwB1 GLU 250 HG3 0.05 0.02 -0.00 -0.04 2.34 2.37 2wnwB1 LEU 251 H -0.10 0.36 -0.18 -0.55 8.37 7.90 2wnwB1 LEU 251 HA -0.09 0.06 0.49 -0.75 4.35 4.05 2wnwB1 LEU 251 HB2 -0.34 0.07 0.17 -0.04 1.64 1.50 2wnwB1 LEU 251 HB3 -0.24 -0.11 0.03 -0.04 1.64 1.28 2wnwB1 LEU 251 HG -0.10 0.16 0.09 -0.04 1.64 1.76 2wnwB1 LEU 251 HD13 -0.15 -0.04 0.01 -0.04 0.93 0.71 2wnwB1 LEU 251 HD23 -0.08 -0.01 0.00 -0.04 0.89 0.76 2wnwB1 ALA 252 H -0.25 0.56 -0.07 -0.55 8.40 8.10 2wnwB1 ALA 252 HA -0.30 -0.02 0.47 -0.75 4.34 3.74 2wnwB1 ALA 252 HB3 -0.48 -0.01 0.06 -0.04 1.41 0.94 2wnwB1 PHE 253 H 0.02 0.67 -0.03 -0.55 8.34 8.45 2wnwB1 PHE 253 HA 0.08 0.10 0.58 -0.75 4.62 4.62 2wnwB1 PHE 253 HB2 0.08 0.12 0.04 -0.04 3.15 3.35 2wnwB1 PHE 253 HB3 0.22 0.01 0.12 -0.04 3.06 3.37 2wnwB1 PHE 253 HD2 0.08 0.02 -0.01 -0.04 7.28 7.33 2wnwB1 PHE 253 HE2 -0.03 0.10 -0.08 -0.04 7.38 7.33 2wnwB1 PHE 253 HZ -0.01 -0.03 -0.17 -0.04 7.32 7.08 2wnwB1 ALA 254 H 0.01 0.22 -0.65 -0.55 8.40 7.43 2wnwB1 ALA 254 HA 0.04 0.09 0.48 -0.75 4.34 4.19 2wnwB1 ALA 254 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 2wnwB1 ASP 255 H 0.01 0.27 -0.26 -0.55 8.40 7.87 2wnwB1 ASP 255 HA 0.01 0.11 0.77 -0.75 4.63 4.76 2wnwB1 ASP 255 HB2 -0.02 0.05 0.07 -0.04 2.71 2.76 2wnwB1 ASP 255 HB3 -0.03 0.13 0.19 -0.04 2.70 2.95 2wnwB1 GLU 256 H 0.02 0.19 0.16 -0.55 8.60 8.43 2wnwB1 GLU 256 HA 0.09 0.17 0.34 -0.75 4.29 4.13 2wnwB1 GLU 256 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 2wnwB1 GLU 256 HB3 0.02 -0.07 0.12 -0.04 1.99 2.03 2wnwB1 GLU 256 HG2 0.05 -0.00 -0.26 -0.04 2.34 2.08 2wnwB1 GLU 256 HG3 0.04 0.05 0.03 -0.04 2.34 2.43 2wnwB1 ALA 257 H 0.03 0.04 -0.18 -0.55 8.40 7.75 2wnwB1 ALA 257 HA 0.04 0.12 0.39 -0.75 4.34 4.14 2wnwB1 ALA 257 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 2wnwB1 ASN 258 H 0.03 0.09 -0.26 -0.55 8.53 7.85 2wnwB1 ASN 258 HA -0.01 0.02 0.41 -0.75 4.76 4.44 2wnwB1 ASN 258 HB2 -0.05 0.24 0.21 -0.04 2.88 3.24 2wnwB1 ASN 258 HB3 -0.21 -0.04 -0.03 -0.04 2.79 2.46 2wnwB1 ASN 258 HD21 -0.08 -0.13 0.05 -0.04 7.03 6.83 2wnwB1 ASN 258 HD22 -0.13 0.51 0.24 -0.04 7.74 8.32 2wnwB1 TYR 259 H 0.24 0.42 -0.08 -0.55 8.29 8.32 2wnwB1 TYR 259 HA 0.52 0.04 0.36 -0.75 4.56 4.73 2wnwB1 TYR 259 HB2 0.19 0.06 0.07 -0.04 3.06 3.34 2wnwB1 TYR 259 HB3 0.09 0.02 0.11 -0.04 2.98 3.16 2wnwB1 TYR 259 HD2 0.05 -0.01 -0.11 -0.04 7.15 7.03 2wnwB1 TYR 259 HE2 -0.11 -0.01 -0.03 -0.04 6.85 6.66 2wnwB1 LYS 260 H 0.18 0.39 -0.25 -0.55 8.42 8.18 2wnwB1 LYS 260 HA 0.05 0.10 0.48 -0.75 4.32 4.20 2wnwB1 LYS 260 HB2 0.06 0.02 0.08 -0.04 1.87 1.99 2wnwB1 LYS 260 HB3 0.05 -0.04 0.06 -0.04 1.79 1.82 2wnwB1 LYS 260 HG2 0.17 -0.02 0.00 -0.04 1.46 1.57 2wnwB1 LYS 260 HG3 0.18 0.23 0.10 -0.04 1.46 1.93 2wnwB1 LYS 260 HD2 0.06 -0.08 -0.04 -0.04 1.69 1.59 2wnwB1 LYS 260 HD3 0.05 -0.06 -0.06 -0.04 1.68 1.58 2wnwB1 LYS 260 HE2 0.06 0.01 -0.00 -0.04 2.99 3.02 2wnwB1 LYS 260 HE3 0.03 -0.07 -0.02 -0.04 2.99 2.90 2wnwB1 GLY 261 H 0.03 0.27 -0.21 -0.55 8.43 7.97 2wnwB1 GLY 261 HA2 -0.01 0.17 0.77 -0.51 4.01 4.43 2wnwB1 GLY 261 HA3 -0.00 -0.09 0.30 -0.51 4.01 3.71 2wnwB1 ILE 262 H 0.02 0.51 -0.06 -0.55 8.25 8.17 2wnwB1 ILE 262 HA -0.03 0.08 0.96 -0.75 4.18 4.44 2wnwB1 ILE 262 HB 0.08 0.11 0.09 -0.04 1.89 2.13 2wnwB1 ILE 262 HG12 -0.01 -0.03 -0.11 -0.04 1.49 1.30 2wnwB1 ILE 262 HG13 -0.02 -0.03 -0.25 -0.04 1.21 0.87 2wnwB1 ILE 262 HG23 0.07 -0.06 -0.06 -0.04 0.93 0.84 2wnwB1 ILE 262 HD13 -0.12 -0.05 -0.02 -0.04 0.88 0.65 2wnwB1 ASN 263 H -0.15 0.29 0.34 -0.55 8.53 8.47 2wnwB1 ASN 263 HA -0.15 0.20 0.58 -0.75 4.76 4.63 2wnwB1 ASN 263 HB2 -0.52 -0.03 0.09 -0.04 2.88 2.37 2wnwB1 ASN 263 HB3 -0.26 0.00 0.12 -0.04 2.79 2.61 2wnwB1 ASN 263 HD21 -0.07 0.12 0.01 -0.04 7.03 7.06 2wnwB1 ASN 263 HD22 -0.10 -0.01 0.06 -0.04 7.74 7.66 2wnwB1 GLY 264 H -0.09 0.24 0.13 -0.55 8.43 8.16 2wnwB1 GLY 264 HA2 0.06 0.05 0.31 -0.51 4.01 3.91 2wnwB1 GLY 264 HA3 0.01 0.26 0.74 -0.51 4.01 4.51 2wnwB1 LEU 265 H 0.28 0.58 0.36 -0.55 8.37 9.04 2wnwB1 LEU 265 HA 0.36 0.06 1.18 -0.75 4.35 5.19 2wnwB1 LEU 265 HB2 0.30 0.01 0.08 -0.04 1.64 1.98 2wnwB1 LEU 265 HB3 0.36 0.00 0.07 -0.04 1.64 2.04 2wnwB1 LEU 265 HG 0.42 0.04 -0.29 -0.04 1.64 1.77 2wnwB1 LEU 265 HD13 0.32 0.01 -0.08 -0.04 0.93 1.14 2wnwB1 LEU 265 HD23 0.26 -0.03 -0.08 -0.04 0.89 1.00 2wnwB1 ALA 266 H 0.25 0.43 0.39 -0.55 8.40 8.93 2wnwB1 ALA 266 HA -0.09 0.36 0.93 -0.75 4.34 4.77 2wnwB1 ALA 266 HB3 -0.18 -0.03 0.00 -0.04 1.41 1.17 2wnwB1 PHE 267 H -0.52 0.58 0.47 -0.55 8.34 8.31 2wnwB1 PHE 267 HA -0.19 0.10 0.78 -0.75 4.62 4.56 2wnwB1 PHE 267 HB2 0.15 -0.02 0.09 -0.04 3.15 3.32 2wnwB1 PHE 267 HB3 0.26 0.01 -0.17 -0.04 3.06 3.13 2wnwB1 PHE 267 HD2 0.20 0.03 -0.33 -0.04 7.28 7.15 2wnwB1 PHE 267 HE2 0.16 0.02 -0.29 -0.04 7.38 7.22 2wnwB1 PHE 267 HZ 0.04 0.04 -0.13 -0.04 7.32 7.23 2wnwB1 HIS 268 H 0.04 0.50 0.08 -0.55 8.41 8.48 2wnwB1 HIS 268 HA -0.57 0.36 0.91 -0.75 4.63 4.57 2wnwB1 HIS 268 HB2 -0.10 -0.18 -0.21 -0.04 3.26 2.73 2wnwB1 HIS 268 HB3 -0.40 -0.02 0.11 -0.04 3.20 2.84 2wnwB1 HIS 268 HD2 -0.54 0.07 -0.83 -0.04 6.97 5.63 2wnwB1 HIS 268 HE1 -0.44 0.02 -0.09 -0.04 7.75 7.20 2wnwB1 TRP 269 H -0.35 0.26 0.24 -0.55 7.97 7.57 2wnwB1 TRP 269 HA 0.09 0.27 1.07 -0.75 4.62 5.30 2wnwB1 TRP 269 HB2 -0.00 0.03 0.15 -0.04 3.23 3.36 2wnwB1 TRP 269 HB3 0.23 0.08 -0.05 -0.04 3.23 3.45 2wnwB1 TRP 269 HD1 -0.58 0.01 -0.57 -0.04 7.22 6.03 2wnwB1 TRP 269 HE1 -0.16 0.29 0.10 -0.04 10.20 10.39 2wnwB1 TRP 269 HE3 -0.35 0.03 -0.09 -0.04 7.59 7.14 2wnwB1 TRP 269 HZ2 -0.31 -0.06 -0.35 -0.04 7.44 6.68 2wnwB1 TRP 269 HZ3 -0.37 0.08 -0.09 -0.04 7.13 6.71 2wnwB1 TRP 269 HH2 -2.19 0.00 -0.20 -0.04 7.19 4.76 2wnwB1 TYR 270 H 0.06 0.08 -0.02 -0.55 8.29 7.86 2wnwB1 TYR 270 HA 0.34 0.17 0.37 -0.75 4.56 4.68 2wnwB1 TYR 270 HB2 0.08 -0.05 0.05 -0.04 3.06 3.10 2wnwB1 TYR 270 HB3 0.14 0.07 0.12 -0.04 2.98 3.28 2wnwB1 TYR 270 HD2 0.19 0.02 0.01 -0.04 7.15 7.33 2wnwB1 TYR 270 HE2 -0.10 0.10 -0.07 -0.04 6.85 6.74 2wnwB1 THR 271 H 0.18 0.03 -0.40 -0.55 8.28 7.54 2wnwB1 THR 271 HA 0.13 0.30 1.00 -0.75 4.39 5.06 2wnwB1 THR 271 HB 0.13 0.05 0.15 -0.04 4.32 4.60 2wnwB1 THR 271 HG23 0.05 -0.00 -0.12 -0.04 1.22 1.11 2wnwB1 GLY 272 H 0.08 0.45 -0.05 -0.55 8.43 8.37 2wnwB1 GLY 272 HA2 -0.07 0.07 0.29 -0.51 4.01 3.79 2wnwB1 GLY 272 HA3 -0.07 0.17 0.88 -0.51 4.01 4.47 2wnwB1 ASP 273 H -0.27 0.12 0.13 -0.55 8.40 7.84 2wnwB1 ASP 273 HA -0.71 0.15 0.37 -0.75 4.63 3.69 2wnwB1 ASP 273 HB2 -0.50 -0.11 0.22 -0.04 2.71 2.28 2wnwB1 ASP 273 HB3 -1.68 -0.02 0.06 -0.04 2.70 1.02 2wnwB1 HIS 274 H -0.58 0.11 0.06 -0.55 8.41 7.45 2wnwB1 HIS 274 HA -0.13 0.00 0.30 -0.75 4.63 4.05 2wnwB1 HIS 274 HB2 -0.11 0.16 -0.38 -0.04 3.26 2.89 2wnwB1 HIS 274 HB3 -0.08 0.01 0.04 -0.04 3.20 3.12 2wnwB1 HIS 274 HD2 -0.04 0.01 -0.47 -0.04 6.97 6.42 2wnwB1 HIS 274 HE1 -0.02 0.04 0.01 -0.04 7.75 7.74 2wnwB1 PHE 275 H -0.42 0.04 -0.31 -0.55 8.34 7.10 2wnwB1 PHE 275 HA -0.04 0.17 0.31 -0.75 4.62 4.31 2wnwB1 PHE 275 HB2 -0.02 -0.05 0.02 -0.04 3.15 3.07 2wnwB1 PHE 275 HB3 -0.03 0.17 0.00 -0.04 3.06 3.17 2wnwB1 PHE 275 HD2 -0.05 0.03 -0.07 -0.04 7.28 7.15 2wnwB1 PHE 275 HE2 -0.17 0.06 0.03 -0.04 7.38 7.26 2wnwB1 PHE 275 HZ -0.51 0.07 -0.06 -0.04 7.32 6.78 2wnwB1 SER 276 H 0.09 0.02 -0.25 -0.55 8.46 7.78 2wnwB1 SER 276 HA 0.09 0.14 0.38 -0.75 4.49 4.35 2wnwB1 SER 276 HB2 0.05 -0.05 0.02 -0.04 3.95 3.92 2wnwB1 SER 276 HB3 0.04 0.06 0.00 -0.04 3.93 3.99 2wnwB1 GLN 277 H 0.04 0.29 -0.27 -0.55 8.47 7.98 2wnwB1 GLN 277 HA 0.04 0.04 0.49 -0.75 4.36 4.17 2wnwB1 GLN 277 HB2 -0.04 0.23 0.15 -0.04 2.15 2.45 2wnwB1 GLN 277 HB3 -0.06 -0.14 0.08 -0.04 2.02 1.86 2wnwB1 GLN 277 HG2 -0.05 -0.01 0.03 -0.04 2.40 2.33 2wnwB1 GLN 277 HG3 0.00 -0.04 0.05 -0.04 2.39 2.36 2wnwB1 GLN 277 HE21 -0.18 0.44 0.18 -0.04 6.97 7.37 2wnwB1 GLN 277 HE22 -0.08 -0.07 0.06 -0.04 7.69 7.55 2wnwB1 ILE 278 H -0.01 0.28 -0.18 -0.55 8.25 7.80 2wnwB1 ILE 278 HA -0.08 0.00 0.40 -0.75 4.18 3.75 2wnwB1 ILE 278 HB 0.01 0.15 0.14 -0.04 1.89 2.15 2wnwB1 ILE 278 HG12 -0.60 -0.05 -0.03 -0.04 1.49 0.76 2wnwB1 ILE 278 HG13 -0.17 -0.03 0.07 -0.04 1.21 1.04 2wnwB1 ILE 278 HG23 0.01 0.06 -0.25 -0.04 0.93 0.70 2wnwB1 ILE 278 HD13 -0.06 0.00 -0.01 -0.04 0.88 0.77 2wnwB1 GLN 279 H 0.06 0.31 -0.01 -0.55 8.47 8.28 2wnwB1 GLN 279 HA 0.03 0.40 0.51 -0.75 4.36 4.55 2wnwB1 GLN 279 HB2 0.05 0.01 0.17 -0.04 2.15 2.34 2wnwB1 GLN 279 HB3 0.08 -0.04 0.17 -0.04 2.02 2.18 2wnwB1 GLN 279 HG2 0.05 -0.08 0.01 -0.04 2.40 2.34 2wnwB1 GLN 279 HG3 0.05 -0.05 -0.13 -0.04 2.39 2.22 2wnwB1 GLN 279 HE21 0.01 0.06 -0.01 -0.04 6.97 6.98 2wnwB1 GLN 279 HE22 0.01 -0.10 0.05 -0.04 7.69 7.61 2wnwB1 TYR 280 H 0.16 0.47 -0.18 -0.55 8.29 8.20 2wnwB1 TYR 280 HA -0.00 0.04 0.42 -0.75 4.56 4.27 2wnwB1 TYR 280 HB2 -0.00 0.03 0.13 -0.04 3.06 3.17 2wnwB1 TYR 280 HB3 -0.01 0.03 0.14 -0.04 2.98 3.09 2wnwB1 TYR 280 HD2 -0.01 0.00 -0.05 -0.04 7.15 7.06 2wnwB1 TYR 280 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.77 2wnwB1 LEU 281 H 0.09 0.44 -0.17 -0.55 8.37 8.18 2wnwB1 LEU 281 HA -0.07 -0.03 0.46 -0.75 4.35 3.95 2wnwB1 LEU 281 HB2 0.02 0.16 0.12 -0.04 1.64 1.90 2wnwB1 LEU 281 HB3 0.01 0.01 -0.03 -0.04 1.64 1.59 2wnwB1 LEU 281 HG 0.09 0.10 0.05 -0.04 1.64 1.82 2wnwB1 LEU 281 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.73 2wnwB1 LEU 281 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.86 2wnwB1 ALA 282 H 0.00 0.57 -0.13 -0.55 8.40 8.29 2wnwB1 ALA 282 HA -0.00 0.10 0.33 -0.75 4.34 4.01 2wnwB1 ALA 282 HB3 0.02 0.02 0.15 -0.04 1.41 1.56 2wnwB1 GLN 283 H -0.08 0.30 -0.41 -0.55 8.47 7.74 2wnwB1 GLN 283 HA -0.06 0.10 0.60 -0.75 4.36 4.25 2wnwB1 GLN 283 HB2 -0.16 0.10 0.20 -0.04 2.15 2.25 2wnwB1 GLN 283 HB3 -0.12 -0.09 -0.00 -0.04 2.02 1.76 2wnwB1 GLN 283 HG2 -0.03 0.09 0.01 -0.04 2.40 2.43 2wnwB1 GLN 283 HG3 -0.03 -0.11 0.02 -0.04 2.39 2.23 2wnwB1 GLN 283 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.89 2wnwB1 GLN 283 HE22 -0.01 0.04 -0.06 -0.04 7.69 7.62 2wnwB1 CYS 284 H -0.24 0.42 0.04 -0.55 8.50 8.18 2wnwB1 CYS 284 HA -0.15 0.05 0.58 -0.75 4.58 4.31 2wnwB1 CYS 284 HB2 -0.23 -0.01 0.09 -0.04 2.97 2.78 2wnwB1 CYS 284 HB3 -0.15 -0.06 0.05 -0.04 2.97 2.76 2wnwB1 LEU 285 H -0.09 0.78 -0.17 -0.55 8.37 8.34 2wnwB1 LEU 285 HA -0.04 0.12 0.85 -0.75 4.35 4.52 2wnwB1 LEU 285 HB2 -0.11 0.10 0.12 -0.04 1.64 1.71 2wnwB1 LEU 285 HB3 -0.21 -0.07 0.14 -0.04 1.64 1.46 2wnwB1 LEU 285 HG -0.09 -0.09 -0.28 -0.04 1.64 1.14 2wnwB1 LEU 285 HD13 -0.27 -0.03 -0.07 -0.04 0.93 0.52 2wnwB1 LEU 285 HD23 -0.12 0.05 -0.04 -0.04 0.89 0.74 2wnwB1 PRO 286 HA -0.02 0.20 0.48 -0.51 4.44 4.59 2wnwB1 PRO 286 HB2 -0.01 -0.03 0.03 -0.04 2.28 2.23 2wnwB1 PRO 286 HB3 -0.02 0.11 0.16 -0.04 2.02 2.22 2wnwB1 PRO 286 HG2 -0.00 -0.07 0.00 -0.04 2.03 1.92 2wnwB1 PRO 286 HG3 -0.02 0.01 0.03 -0.04 2.03 2.00 2wnwB1 PRO 286 HD2 -0.03 0.13 -0.19 -0.04 3.68 3.55 2wnwB1 PRO 286 HD3 -0.05 0.35 -0.39 -0.04 3.65 3.52 2wnwB1 ASP 287 H -0.01 0.02 -0.38 -0.55 8.40 7.49 2wnwB1 ASP 287 HA -0.01 0.19 0.80 -0.75 4.63 4.85 2wnwB1 ASP 287 HB2 0.04 -0.02 0.02 -0.04 2.71 2.70 2wnwB1 ASP 287 HB3 -0.01 0.01 0.15 -0.04 2.70 2.80 2wnwB1 LYS 288 H -0.08 0.52 -0.15 -0.55 8.42 8.16 2wnwB1 LYS 288 HA -0.14 0.29 0.97 -0.75 4.32 4.69 2wnwB1 LYS 288 HB2 -0.19 0.06 0.07 -0.04 1.87 1.77 2wnwB1 LYS 288 HB3 -0.19 -0.11 0.07 -0.04 1.79 1.52 2wnwB1 LYS 288 HG2 -0.35 -0.12 -0.11 -0.04 1.46 0.84 2wnwB1 LYS 288 HG3 -0.83 -0.12 -0.04 -0.04 1.46 0.43 2wnwB1 LYS 288 HD2 -0.30 -0.02 -0.18 -0.04 1.69 1.14 2wnwB1 LYS 288 HD3 -0.30 0.15 -0.06 -0.04 1.68 1.43 2wnwB1 LYS 288 HE2 -1.28 -0.16 -0.04 -0.04 2.99 1.47 2wnwB1 LYS 288 HE3 -0.93 -0.14 0.05 -0.04 2.99 1.92 2wnwB1 LYS 289 H -0.03 0.57 0.42 -0.55 8.42 8.82 2wnwB1 LYS 289 HA 0.09 0.24 0.88 -0.75 4.32 4.78 2wnwB1 LYS 289 HB2 0.16 -0.06 0.03 -0.04 1.87 1.96 2wnwB1 LYS 289 HB3 0.23 -0.09 -0.07 -0.04 1.79 1.82 2wnwB1 LYS 289 HG2 0.07 0.09 -0.06 -0.04 1.46 1.52 2wnwB1 LYS 289 HG3 0.02 0.10 -0.03 -0.04 1.46 1.50 2wnwB1 LYS 289 HD2 0.12 -0.05 -0.05 -0.04 1.69 1.66 2wnwB1 LYS 289 HD3 0.15 -0.05 -0.06 -0.04 1.68 1.68 2wnwB1 LYS 289 HE2 0.05 0.05 -0.04 -0.04 2.99 3.01 2wnwB1 LYS 289 HE3 0.03 0.04 -0.02 -0.04 2.99 2.99 2wnwB1 LEU 290 H 0.15 0.32 0.15 -0.55 8.37 8.44 2wnwB1 LEU 290 HA 0.30 0.19 0.91 -0.75 4.35 5.00 2wnwB1 LEU 290 HB2 0.21 0.09 0.11 -0.04 1.64 2.00 2wnwB1 LEU 290 HB3 0.34 -0.10 -0.01 -0.04 1.64 1.83 2wnwB1 LEU 290 HG 0.10 0.16 -0.22 -0.04 1.64 1.64 2wnwB1 LEU 290 HD13 0.05 0.00 -0.13 -0.04 0.93 0.82 2wnwB1 LEU 290 HD23 0.12 -0.02 -0.14 -0.04 0.89 0.81 2wnwB1 LEU 291 H 0.16 0.58 0.13 -0.55 8.37 8.70 2wnwB1 LEU 291 HA -0.13 0.07 0.79 -0.75 4.35 4.33 2wnwB1 LEU 291 HB2 -0.18 0.06 -0.20 -0.04 1.64 1.27 2wnwB1 LEU 291 HB3 -0.42 -0.02 -0.05 -0.04 1.64 1.11 2wnwB1 LEU 291 HG -0.45 -0.10 -0.76 -0.04 1.64 0.28 2wnwB1 LEU 291 HD13 -0.22 0.04 -0.34 -0.04 0.93 0.38 2wnwB1 LEU 291 HD23 -0.71 0.00 -0.26 -0.04 0.89 -0.12 2wnwB1 PHE 292 H -0.30 0.59 0.25 -0.55 8.34 8.32 2wnwB1 PHE 292 HA -1.42 0.10 0.75 -0.75 4.62 3.29 2wnwB1 PHE 292 HB2 -0.48 -0.01 0.10 -0.04 3.15 2.73 2wnwB1 PHE 292 HB3 -0.37 0.14 0.37 -0.04 3.06 3.17 2wnwB1 PHE 292 HD2 -0.35 -0.09 -0.12 -0.04 7.28 6.68 2wnwB1 PHE 292 HE2 -0.49 -0.08 -0.27 -0.04 7.38 6.51 2wnwB1 PHE 292 HZ -1.67 -0.15 -0.27 -0.04 7.32 5.19 2wnwB1 SER 293 H -0.79 0.39 0.26 -0.55 8.46 7.78 2wnwB1 SER 293 HA -0.55 0.23 0.76 -0.75 4.49 4.17 2wnwB1 SER 293 HB2 -0.33 0.01 -0.09 -0.04 3.95 3.49 2wnwB1 SER 293 HB3 -0.40 -0.00 -0.15 -0.04 3.93 3.33 2wnwB1 GLU 294 H -1.50 0.20 0.06 -0.55 8.60 6.81 2wnwB1 GLU 294 HA -0.78 0.31 0.36 -0.75 4.29 3.42 2wnwB1 GLU 294 HB2 -0.81 0.21 -0.39 -0.04 2.09 1.07 2wnwB1 GLU 294 HB3 -1.70 -0.14 -0.19 -0.04 1.99 -0.08 2wnwB1 GLU 294 HG2 -0.78 -0.06 -0.21 -0.04 2.34 1.25 2wnwB1 GLU 294 HG3 -0.85 0.05 -0.05 -0.04 2.34 1.45 2wnwB1 GLY 295 H -0.59 0.31 0.14 -0.55 8.43 7.74 2wnwB1 GLY 295 HA2 -1.47 -0.03 0.51 -0.51 4.01 2.51 2wnwB1 GLY 295 HA3 -2.15 0.09 0.31 -0.51 4.01 1.75 2wnwB1 CYS 296 H 0.15 0.34 0.20 -0.55 8.50 8.64 2wnwB1 CYS 296 HA 0.40 0.11 0.44 -0.75 4.58 4.77 2wnwB1 CYS 296 HB2 0.34 0.20 0.18 -0.04 2.97 3.66 2wnwB1 CYS 296 HB3 0.42 -0.02 -0.11 -0.04 2.97 3.22 2wnwB1 VAL 297 H 0.33 0.27 0.18 -0.55 8.24 8.47 2wnwB1 VAL 297 HA 0.25 0.20 0.89 -0.75 4.13 4.71 2wnwB1 VAL 297 HB -0.21 0.08 0.08 -0.04 2.12 2.02 2wnwB1 VAL 297 HG13 0.18 -0.01 -0.12 -0.04 0.97 0.97 2wnwB1 VAL 297 HG23 -0.30 -0.00 -0.07 -0.04 0.95 0.55 2wnwB1 PRO 298 HA 0.17 0.12 0.69 -0.51 4.44 4.92 2wnwB1 PRO 298 HB2 0.14 0.15 0.07 -0.04 2.28 2.59 2wnwB1 PRO 298 HB3 0.16 0.03 0.10 -0.04 2.02 2.26 2wnwB1 PRO 298 HG2 0.17 0.01 -0.08 -0.04 2.03 2.09 2wnwB1 PRO 298 HG3 0.15 0.04 0.03 -0.04 2.03 2.21 2wnwB1 PRO 298 HD2 0.14 0.06 0.19 -0.04 3.68 4.03 2wnwB1 PRO 298 HD3 0.20 0.14 0.13 -0.04 3.65 4.09 2wnwB1 MET 299 H 0.14 0.33 0.09 -0.55 8.47 8.48 2wnwB1 MET 299 HA 0.17 0.04 0.44 -0.75 4.52 4.42 2wnwB1 MET 299 HB2 0.11 0.02 0.04 -0.04 2.15 2.28 2wnwB1 MET 299 HB3 0.10 -0.02 -0.12 -0.04 2.03 1.95 2wnwB1 MET 299 HG2 0.12 -0.08 -0.47 -0.04 2.63 2.15 2wnwB1 MET 299 HG3 0.09 0.30 -0.18 -0.04 2.56 2.73 2wnwB1 MET 299 HE3 0.08 0.04 -0.12 -0.04 2.10 2.06 2wnwB1 GLU 300 H 0.23 0.28 0.12 -0.55 8.60 8.69 2wnwB1 GLU 300 HA 0.11 0.10 0.67 -0.75 4.29 4.42 2wnwB1 GLU 300 HB2 0.19 -0.01 0.04 -0.04 2.09 2.26 2wnwB1 GLU 300 HB3 0.11 -0.08 0.02 -0.04 1.99 2.00 2wnwB1 GLU 300 HG2 0.16 0.09 -0.19 -0.04 2.34 2.36 2wnwB1 GLU 300 HG3 0.26 0.11 -0.82 -0.04 2.34 1.84 2wnwB1 SER 301 H 0.06 0.17 0.07 -0.55 8.46 8.21 2wnwB1 SER 301 HA 0.03 0.25 1.00 -0.75 4.49 5.02 2wnwB1 SER 301 HB2 0.04 0.01 0.04 -0.04 3.95 4.00 2wnwB1 SER 301 HB3 0.03 0.02 0.17 -0.04 3.93 4.11 2wnwB1 ASP 302 H 0.03 0.04 -0.10 -0.55 8.40 7.82 2wnwB1 ASP 302 HA 0.02 0.17 0.66 -0.75 4.63 4.72 2wnwB1 ASP 302 HB2 0.02 0.02 0.12 -0.04 2.71 2.83 2wnwB1 ASP 302 HB3 0.03 0.01 0.07 -0.04 2.70 2.77 2wnwB1 ALA 303 H 0.01 0.13 0.15 -0.55 8.40 8.15 2wnwB1 ALA 303 HA 0.00 0.03 0.41 -0.75 4.34 4.02 2wnwB1 ALA 303 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 2wnwB1 GLY 304 H -0.01 0.16 0.20 -0.55 8.43 8.23 2wnwB1 GLY 304 HA2 -0.04 0.02 0.38 -0.51 4.01 3.86 2wnwB1 GLY 304 HA3 0.01 0.16 0.43 -0.51 4.01 4.10 2wnwB1 SER 305 H -0.07 0.54 -0.31 -0.55 8.46 8.08 2wnwB1 SER 305 HA -0.14 0.06 0.31 -0.75 4.49 3.96 2wnwB1 SER 305 HB2 -0.25 -0.01 -0.00 -0.04 3.95 3.65 2wnwB1 SER 305 HB3 -0.06 -0.01 -0.06 -0.04 3.93 3.75 2wnwB1 GLN 306 H -0.21 0.12 -0.22 -0.55 8.47 7.62 2wnwB1 GLN 306 HA -0.19 0.07 0.47 -0.75 4.36 3.95 2wnwB1 GLN 306 HB2 -0.50 0.04 0.08 -0.04 2.15 1.73 2wnwB1 GLN 306 HB3 -1.16 -0.00 0.04 -0.04 2.02 0.86 2wnwB1 GLN 306 HG2 -0.12 0.02 0.05 -0.04 2.40 2.31 2wnwB1 GLN 306 HG3 -0.14 0.10 0.06 -0.04 2.39 2.36 2wnwB1 GLN 306 HE21 0.22 0.01 -0.00 -0.04 6.97 7.16 2wnwB1 GLN 306 HE22 0.04 0.08 -0.02 -0.04 7.69 7.75 2wnwB1 ILE 307 H -0.19 0.20 -0.25 -0.55 8.25 7.46 2wnwB1 ILE 307 HA -0.00 0.08 0.42 -0.75 4.18 3.92 2wnwB1 ILE 307 HB -0.09 0.12 0.07 -0.04 1.89 1.95 2wnwB1 ILE 307 HG12 -0.23 -0.14 0.07 -0.04 1.49 1.16 2wnwB1 ILE 307 HG13 -0.51 0.03 0.02 -0.04 1.21 0.71 2wnwB1 ILE 307 HG23 -0.30 0.01 -0.04 -0.04 0.93 0.56 2wnwB1 ILE 307 HD13 -0.44 -0.01 -0.18 -0.04 0.88 0.22 2wnwB1 ARG 308 H -0.01 0.39 -0.17 -0.55 8.46 8.11 2wnwB1 ARG 308 HA 0.19 0.07 0.41 -0.75 4.34 4.25 2wnwB1 ARG 308 HB2 0.03 0.12 0.12 -0.04 1.90 2.13 2wnwB1 ARG 308 HB3 0.15 -0.03 0.01 -0.04 1.80 1.89 2wnwB1 ARG 308 HG2 0.05 -0.01 -0.01 -0.04 1.67 1.66 2wnwB1 ARG 308 HG3 0.01 0.13 -0.06 -0.04 1.67 1.71 2wnwB1 ARG 308 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.21 2wnwB1 ARG 308 HD3 0.04 0.02 -0.06 -0.04 3.22 3.17 2wnwB1 HIS 309 H 0.12 0.46 -0.21 -0.55 8.41 8.24 2wnwB1 HIS 309 HA 0.24 0.03 0.42 -0.75 4.63 4.57 2wnwB1 HIS 309 HB2 0.24 0.05 0.14 -0.04 3.26 3.65 2wnwB1 HIS 309 HB3 0.34 -0.07 -0.01 -0.04 3.20 3.41 2wnwB1 HIS 309 HD2 0.16 -0.08 -0.13 -0.04 6.97 6.87 2wnwB1 HIS 309 HE1 0.13 -0.03 0.03 -0.04 7.75 7.84 2wnwB1 TRP 310 H 0.50 0.51 -0.23 -0.55 7.97 8.20 2wnwB1 TRP 310 HA 0.23 -0.04 0.30 -0.75 4.62 4.35 2wnwB1 TRP 310 HB2 0.33 -0.08 0.04 -0.04 3.23 3.48 2wnwB1 TRP 310 HB3 0.20 0.13 0.22 -0.04 3.23 3.74 2wnwB1 TRP 310 HD1 0.22 0.02 -0.08 -0.04 7.22 7.33 2wnwB1 TRP 310 HE1 0.32 0.56 0.06 -0.04 10.20 11.10 2wnwB1 TRP 310 HE3 0.26 0.01 -0.09 -0.04 7.59 7.73 2wnwB1 TRP 310 HZ2 0.13 0.07 -0.04 -0.04 7.44 7.55 2wnwB1 TRP 310 HZ3 0.34 -0.05 -0.25 -0.04 7.13 7.13 2wnwB1 TRP 310 HH2 0.39 0.01 -0.13 -0.04 7.19 7.42 2wnwB1 HIS 311 H 0.51 0.56 -0.22 -0.55 8.41 8.71 2wnwB1 HIS 311 HA -0.05 0.03 0.34 -0.75 4.63 4.20 2wnwB1 HIS 311 HB2 0.32 0.04 0.10 -0.04 3.26 3.68 2wnwB1 HIS 311 HB3 0.18 0.12 0.20 -0.04 3.20 3.65 2wnwB1 HIS 311 HD2 0.01 0.00 -0.11 -0.04 6.97 6.82 2wnwB1 HIS 311 HE1 -0.10 0.01 -0.01 -0.04 7.75 7.61 2wnwB1 THR 312 H 0.17 0.61 -0.10 -0.55 8.28 8.41 2wnwB1 THR 312 HA -0.29 -0.03 0.33 -0.75 4.39 3.65 2wnwB1 THR 312 HB -0.03 0.07 0.12 -0.04 4.32 4.44 2wnwB1 THR 312 HG23 -0.99 -0.02 -0.15 -0.04 1.22 0.02 2wnwB1 TYR 313 H 0.21 0.50 -0.22 -0.55 8.29 8.23 2wnwB1 TYR 313 HA 0.17 -0.01 0.34 -0.75 4.56 4.31 2wnwB1 TYR 313 HB2 0.04 0.11 0.12 -0.04 3.06 3.29 2wnwB1 TYR 313 HB3 0.01 0.02 -0.11 -0.04 2.98 2.86 2wnwB1 TYR 313 HD2 0.32 0.16 -0.03 -0.04 7.15 7.55 2wnwB1 TYR 313 HE2 0.39 -0.02 -0.09 -0.04 6.85 7.09 2wnwB1 LEU 314 H -0.26 0.55 -0.05 -0.55 8.37 8.06 2wnwB1 LEU 314 HA -0.15 0.05 0.33 -0.75 4.35 3.82 2wnwB1 LEU 314 HB2 -1.01 0.07 0.08 -0.04 1.64 0.74 2wnwB1 LEU 314 HB3 -0.70 -0.02 -0.08 -0.04 1.64 0.80 2wnwB1 LEU 314 HG -0.79 -0.05 0.01 -0.04 1.64 0.78 2wnwB1 LEU 314 HD13 -1.69 -0.01 -0.09 -0.04 0.93 -0.90 2wnwB1 LEU 314 HD23 -0.23 0.02 -0.07 -0.04 0.89 0.57 2wnwB1 HIS 315 H -0.30 0.76 -0.10 -0.55 8.41 8.23 2wnwB1 HIS 315 HA -0.02 0.02 0.36 -0.75 4.63 4.24 2wnwB1 HIS 315 HB2 -0.47 0.00 0.08 -0.04 3.26 2.83 2wnwB1 HIS 315 HB3 -0.44 0.09 0.08 -0.04 3.20 2.88 2wnwB1 HIS 315 HD2 -0.02 -0.02 -0.11 -0.04 6.97 6.78 2wnwB1 HIS 315 HE1 0.21 0.01 0.01 -0.04 7.75 7.93 2wnwB1 ASP 316 H -0.14 0.55 -0.18 -0.55 8.40 8.08 2wnwB1 ASP 316 HA 0.13 -0.02 0.46 -0.75 4.63 4.44 2wnwB1 ASP 316 HB2 -0.26 0.06 0.11 -0.04 2.71 2.58 2wnwB1 ASP 316 HB3 0.07 0.07 0.04 -0.04 2.70 2.84 2wnwB1 MET 317 H -0.10 0.61 -0.13 -0.55 8.47 8.30 2wnwB1 MET 317 HA -0.23 -0.01 0.37 -0.75 4.52 3.89 2wnwB1 MET 317 HB2 -0.27 0.10 0.10 -0.04 2.15 2.04 2wnwB1 MET 317 HB3 -0.78 -0.00 -0.08 -0.04 2.03 1.12 2wnwB1 MET 317 HG2 -0.61 -0.06 -0.04 -0.04 2.63 1.88 2wnwB1 MET 317 HG3 -0.13 0.03 0.03 -0.04 2.56 2.46 2wnwB1 MET 317 HE3 -1.15 0.01 -0.04 -0.04 2.10 0.88 2wnwB1 ILE 318 H -0.01 0.63 -0.14 -0.55 8.25 8.18 2wnwB1 ILE 318 HA 0.31 0.06 0.29 -0.75 4.18 4.09 2wnwB1 ILE 318 HB 0.02 0.04 0.05 -0.04 1.89 1.95 2wnwB1 ILE 318 HG12 0.35 -0.00 -0.14 -0.04 1.49 1.65 2wnwB1 ILE 318 HG13 0.29 0.10 0.00 -0.04 1.21 1.56 2wnwB1 ILE 318 HG23 0.04 -0.03 -0.35 -0.04 0.93 0.55 2wnwB1 ILE 318 HD13 0.16 -0.02 -0.27 -0.04 0.88 0.70 2wnwB1 GLY 319 H -0.38 0.48 -0.17 -0.55 8.43 7.82 2wnwB1 GLY 319 HA2 -0.75 0.02 0.37 -0.51 4.01 3.14 2wnwB1 GLY 319 HA3 -2.06 -0.01 0.31 -0.51 4.01 1.74 2wnwB1 ASN 320 H -0.22 0.63 -0.18 -0.55 8.53 8.22 2wnwB1 ASN 320 HA 0.01 -0.04 0.41 -0.75 4.76 4.39 2wnwB1 ASN 320 HB2 -0.29 0.14 0.17 -0.04 2.88 2.85 2wnwB1 ASN 320 HB3 -0.13 -0.06 -0.02 -0.04 2.79 2.54 2wnwB1 ASN 320 HD21 0.17 -0.10 -0.10 -0.04 7.03 6.96 2wnwB1 ASN 320 HD22 -0.28 -0.01 -0.08 -0.04 7.74 7.33 2wnwB1 PHE 321 H -0.05 0.60 -0.06 -0.55 8.34 8.28 2wnwB1 PHE 321 HA 0.08 0.05 0.51 -0.75 4.62 4.51 2wnwB1 PHE 321 HB2 0.14 0.08 0.08 -0.04 3.15 3.42 2wnwB1 PHE 321 HB3 0.08 0.02 -0.03 -0.04 3.06 3.10 2wnwB1 PHE 321 HD2 0.09 0.17 -0.08 -0.04 7.28 7.42 2wnwB1 PHE 321 HE2 -0.14 -0.05 -0.21 -0.04 7.38 6.95 2wnwB1 PHE 321 HZ -0.44 -0.06 -0.22 -0.04 7.32 6.56 2wnwB1 LYS 322 H -0.00 0.52 -0.17 -0.55 8.42 8.22 2wnwB1 LYS 322 HA -0.01 0.06 0.51 -0.75 4.32 4.13 2wnwB1 LYS 322 HB2 -0.14 0.06 0.17 -0.04 1.87 1.92 2wnwB1 LYS 322 HB3 -0.06 -0.09 0.07 -0.04 1.79 1.67 2wnwB1 LYS 322 HG2 -0.02 -0.02 0.12 -0.04 1.46 1.50 2wnwB1 LYS 322 HG3 -0.06 -0.09 0.06 -0.04 1.46 1.33 2wnwB1 LYS 322 HD2 -0.04 0.00 0.19 -0.04 1.69 1.80 2wnwB1 LYS 322 HD3 -0.03 0.09 0.27 -0.04 1.68 1.97 2wnwB1 LYS 322 HE2 -0.02 -0.08 0.10 -0.04 2.99 2.95 2wnwB1 LYS 322 HE3 -0.03 -0.05 0.11 -0.04 2.99 2.99 2wnwB1 SER 323 H -0.04 0.27 -0.48 -0.55 8.46 7.66 2wnwB1 SER 323 HA 0.01 0.14 0.77 -0.75 4.49 4.65 2wnwB1 SER 323 HB2 0.01 0.05 0.15 -0.04 3.95 4.12 2wnwB1 SER 323 HB3 0.04 -0.16 0.17 -0.04 3.93 3.94 2wnwB1 GLY 324 H 0.06 0.28 -0.16 -0.55 8.43 8.07 2wnwB1 GLY 324 HA2 0.07 0.02 0.27 -0.51 4.01 3.86 2wnwB1 GLY 324 HA3 0.05 0.16 0.93 -0.51 4.01 4.65 2wnwB1 CYS 325 H 0.05 0.39 0.14 -0.55 8.50 8.53 2wnwB1 CYS 325 HA 0.17 0.17 0.50 -0.75 4.58 4.67 2wnwB1 CYS 325 HB2 0.03 -0.04 -0.07 -0.04 2.97 2.85 2wnwB1 CYS 325 HB3 -0.46 -0.05 -0.29 -0.04 2.97 2.14 2wnwB1 SER 326 H 0.10 0.66 0.31 -0.55 8.46 8.98 2wnwB1 SER 326 HA 0.17 0.35 0.82 -0.75 4.49 5.09 2wnwB1 SER 326 HB2 0.10 0.06 0.19 -0.04 3.95 4.26 2wnwB1 SER 326 HB3 0.12 0.03 0.13 -0.04 3.93 4.17 2wnwB1 GLY 327 H -0.01 0.16 0.01 -0.55 8.43 8.04 2wnwB1 GLY 327 HA2 0.01 0.12 0.41 -0.51 4.01 4.03 2wnwB1 GLY 327 HA3 -0.05 0.09 0.41 -0.51 4.01 3.95 2wnwB1 PHE 328 H -0.15 0.61 0.26 -0.55 8.34 8.51 2wnwB1 PHE 328 HA 0.02 0.15 0.99 -0.75 4.62 5.02 2wnwB1 PHE 328 HB2 -0.01 0.00 -0.08 -0.04 3.15 3.02 2wnwB1 PHE 328 HB3 -0.18 0.05 0.16 -0.04 3.06 3.05 2wnwB1 PHE 328 HD2 -0.10 -0.05 -0.05 -0.04 7.28 7.03 2wnwB1 PHE 328 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.23 2wnwB1 PHE 328 HZ 0.39 -0.07 -0.09 -0.04 7.32 7.52 2wnwB1 ILE 329 H -0.44 0.39 0.02 -0.55 8.25 7.67 2wnwB1 ILE 329 HA -0.45 0.18 0.78 -0.75 4.18 3.93 2wnwB1 ILE 329 HB -0.43 -0.02 -0.03 -0.04 1.89 1.38 2wnwB1 ILE 329 HG12 -0.22 0.04 -0.43 -0.04 1.49 0.85 2wnwB1 ILE 329 HG13 -0.28 -0.01 -0.49 -0.04 1.21 0.38 2wnwB1 ILE 329 HG23 -0.22 0.04 -0.40 -0.04 0.93 0.32 2wnwB1 ILE 329 HD13 -0.20 -0.01 -0.30 -0.04 0.88 0.33 2wnwB1 ASP 330 H -0.48 0.79 0.27 -0.55 8.40 8.44 2wnwB1 ASP 330 HA -0.33 -0.04 0.50 -0.75 4.63 4.01 2wnwB1 ASP 330 HB2 0.23 -0.01 0.09 -0.04 2.71 2.97 2wnwB1 ASP 330 HB3 0.03 0.04 0.17 -0.04 2.70 2.91 2wnwB1 TRP 331 H 0.11 0.34 0.22 -0.55 7.97 8.09 2wnwB1 TRP 331 HA -0.20 0.13 0.47 -0.75 4.62 4.26 2wnwB1 TRP 331 HB2 -0.19 -0.06 0.02 -0.04 3.23 2.96 2wnwB1 TRP 331 HB3 -0.11 0.10 0.14 -0.04 3.23 3.32 2wnwB1 TRP 331 HD1 -0.06 0.06 -0.06 -0.04 7.22 7.11 2wnwB1 TRP 331 HE1 0.13 -0.01 -0.04 -0.04 10.20 10.24 2wnwB1 TRP 331 HE3 -0.12 0.15 -0.04 -0.04 7.59 7.55 2wnwB1 TRP 331 HZ2 -0.00 -0.16 -0.01 -0.04 7.44 7.23 2wnwB1 TRP 331 HZ3 0.05 0.09 -0.18 -0.04 7.13 7.05 2wnwB1 TRP 331 HH2 -0.63 -0.02 -0.07 -0.04 7.19 6.43 2wnwB1 ASN 332 H -1.16 0.04 0.07 -0.55 8.53 6.94 2wnwB1 ASN 332 HA -0.60 0.08 0.37 -0.75 4.76 3.85 2wnwB1 ASN 332 HB2 -0.59 0.04 -0.02 -0.04 2.88 2.26 2wnwB1 ASN 332 HB3 -0.52 0.12 -0.08 -0.04 2.79 2.27 2wnwB1 ASN 332 HD21 -3.07 -0.05 -0.01 -0.04 7.03 3.86 2wnwB1 ASN 332 HD22 -1.44 0.06 -0.02 -0.04 7.74 6.31 2wnwB1 LEU 333 H -0.20 0.46 0.35 -0.55 8.37 8.43 2wnwB1 LEU 333 HA -0.03 0.07 0.50 -0.75 4.35 4.13 2wnwB1 LEU 333 HB2 0.01 -0.06 0.14 -0.04 1.64 1.69 2wnwB1 LEU 333 HB3 -0.03 0.01 -0.03 -0.04 1.64 1.54 2wnwB1 LEU 333 HG -0.34 -0.01 -0.16 -0.04 1.64 1.09 2wnwB1 LEU 333 HD13 -0.43 0.01 -0.18 -0.04 0.93 0.29 2wnwB1 LEU 333 HD23 -0.61 0.01 -0.03 -0.04 0.89 0.22 2wnwB1 LEU 334 H -0.04 0.07 0.01 -0.55 8.37 7.86 2wnwB1 LEU 334 HA 0.13 0.44 0.84 -0.75 4.35 5.00 2wnwB1 LEU 334 HB2 0.27 0.09 -0.24 -0.04 1.64 1.73 2wnwB1 LEU 334 HB3 0.02 -0.08 -0.03 -0.04 1.64 1.51 2wnwB1 LEU 334 HG -0.08 -0.04 -0.32 -0.04 1.64 1.15 2wnwB1 LEU 334 HD13 -0.06 0.02 -0.19 -0.04 0.93 0.66 2wnwB1 LEU 334 HD23 -0.67 0.03 -0.17 -0.04 0.89 0.04 2wnwB1 LEU 335 H 0.03 0.46 0.35 -0.55 8.37 8.66 2wnwB1 LEU 335 HA -0.03 0.14 0.66 -0.75 4.35 4.36 2wnwB1 LEU 335 HB2 -0.00 -0.01 -0.05 -0.04 1.64 1.54 2wnwB1 LEU 335 HB3 0.02 -0.05 0.01 -0.04 1.64 1.59 2wnwB1 LEU 335 HG -0.23 -0.07 -0.65 -0.04 1.64 0.65 2wnwB1 LEU 335 HD13 -0.22 0.00 -0.31 -0.04 0.93 0.37 2wnwB1 LEU 335 HD23 -0.24 -0.01 -0.14 -0.04 0.89 0.46 2wnwB1 ASN 336 H 0.03 0.69 0.28 -0.55 8.53 8.99 2wnwB1 ASN 336 HA 0.04 0.24 0.73 -0.75 4.76 5.02 2wnwB1 ASN 336 HB2 0.00 -0.07 0.23 -0.04 2.88 3.00 2wnwB1 ASN 336 HB3 0.03 0.11 0.10 -0.04 2.79 2.98 2wnwB1 ASN 336 HD21 0.02 -0.09 -0.19 -0.04 7.03 6.73 2wnwB1 ASN 336 HD22 0.01 0.13 -0.18 -0.04 7.74 7.66 2wnwB1 SER 337 H -0.02 0.19 0.26 -0.55 8.46 8.33 2wnwB1 SER 337 HA 0.01 0.12 0.30 -0.75 4.49 4.17 2wnwB1 SER 337 HB2 -0.03 -0.07 0.14 -0.04 3.95 3.95 2wnwB1 SER 337 HB3 -0.01 0.05 -0.01 -0.04 3.93 3.92 2wnwB1 GLU 338 H 0.02 -0.03 -0.30 -0.55 8.60 7.74 2wnwB1 GLU 338 HA 0.04 0.23 0.71 -0.75 4.29 4.51 2wnwB1 GLU 338 HB2 0.02 -0.09 -0.02 -0.04 2.09 1.96 2wnwB1 GLU 338 HB3 0.03 0.05 0.03 -0.04 1.99 2.06 2wnwB1 GLU 338 HG2 0.01 0.03 -0.02 -0.04 2.34 2.31 2wnwB1 GLU 338 HG3 0.02 0.08 -0.05 -0.04 2.34 2.34 2wnwB1 GLY 339 H 0.05 0.30 -0.28 -0.55 8.43 7.96 2wnwB1 GLY 339 HA2 0.09 0.17 0.29 -0.51 4.01 4.05 2wnwB1 GLY 339 HA3 0.11 0.13 0.70 -0.51 4.01 4.43 2wnwB1 GLY 340 H 0.06 -0.10 -0.04 -0.55 8.43 7.80 2wnwB1 GLY 340 HA2 0.14 0.27 0.61 -0.51 4.01 4.53 2wnwB1 GLY 340 HA3 0.03 -0.02 0.21 -0.51 4.01 3.72 2wnwB1 PRO 341 HA -0.01 0.02 0.33 -0.51 4.44 4.28 2wnwB1 PRO 341 HB2 -0.00 -0.01 -0.19 -0.04 2.28 2.03 2wnwB1 PRO 341 HB3 -0.01 0.08 -0.01 -0.04 2.02 2.04 2wnwB1 PRO 341 HG2 -0.02 0.08 0.05 -0.04 2.03 2.09 2wnwB1 PRO 341 HG3 -0.00 0.03 0.01 -0.04 2.03 2.02 2wnwB1 PRO 341 HD2 0.03 -0.02 0.25 -0.04 3.68 3.90 2wnwB1 PRO 341 HD3 0.02 0.17 0.53 -0.04 3.65 4.33 2wnwB1 ASN 342 H -0.10 0.28 0.10 -0.55 8.53 8.27 2wnwB1 ASN 342 HA -0.41 0.24 0.89 -0.75 4.76 4.72 2wnwB1 ASN 342 HB2 -0.80 0.17 -0.28 -0.04 2.88 1.94 2wnwB1 ASN 342 HB3 -0.35 -0.11 -0.07 -0.04 2.79 2.22 2wnwB1 ASN 342 HD21 -1.28 -0.09 -0.14 -0.04 7.03 5.48 2wnwB1 ASN 342 HD22 -3.24 0.10 -0.14 -0.04 7.74 4.43 2wnwB1 HIS 343 H -0.19 0.52 0.32 -0.55 8.41 8.51 2wnwB1 HIS 343 HA -0.06 0.16 0.58 -0.75 4.63 4.56 2wnwB1 HIS 343 HB2 -0.01 0.03 0.10 -0.04 3.26 3.34 2wnwB1 HIS 343 HB3 -0.04 0.17 -0.23 -0.04 3.20 3.06 2wnwB1 HIS 343 HD2 -0.08 0.06 -0.05 -0.04 6.97 6.86 2wnwB1 HIS 343 HE1 0.10 0.00 -0.08 -0.04 7.75 7.73 2wnwB1 GLN 344 H -0.31 -0.03 -0.46 -0.55 8.47 7.13 2wnwB1 GLN 344 HA 0.02 0.28 0.75 -0.75 4.36 4.65 2wnwB1 GLN 344 HB2 -0.14 -0.11 -0.05 -0.04 2.15 1.82 2wnwB1 GLN 344 HB3 0.20 0.02 0.09 -0.04 2.02 2.30 2wnwB1 GLN 344 HG2 -0.04 0.01 -0.33 -0.04 2.40 2.01 2wnwB1 GLN 344 HG3 0.26 -0.09 -0.30 -0.04 2.39 2.22 2wnwB1 GLN 344 HE21 0.10 -0.02 0.04 -0.04 6.97 7.05 2wnwB1 GLN 344 HE22 0.20 -0.04 0.01 -0.04 7.69 7.83 2wnwB1 GLY 345 H -0.12 0.32 -0.10 -0.55 8.43 7.99 2wnwB1 GLY 345 HA2 -0.06 0.05 0.29 -0.51 4.01 3.77 2wnwB1 GLY 345 HA3 -0.02 0.12 0.37 -0.51 4.01 3.98 2wnwB1 ASN 346 H -0.28 -0.09 -0.48 -0.55 8.53 7.13 2wnwB1 ASN 346 HA -0.03 0.19 0.55 -0.75 4.76 4.72 2wnwB1 ASN 346 HB2 -0.26 0.03 -0.04 -0.04 2.88 2.57 2wnwB1 ASN 346 HB3 -0.67 -0.12 0.06 -0.04 2.79 2.02 2wnwB1 ASN 346 HD21 -0.11 0.02 -0.07 -0.04 7.03 6.83 2wnwB1 ASN 346 HD22 -0.80 -0.11 -0.03 -0.04 7.74 6.77 2wnwB1 LEU 347 H -0.00 0.42 -0.10 -0.55 8.37 8.14 2wnwB1 LEU 347 HA 0.08 0.18 0.38 -0.75 4.35 4.24 2wnwB1 LEU 347 HB2 0.06 -0.04 0.12 -0.04 1.64 1.74 2wnwB1 LEU 347 HB3 0.08 0.19 0.02 -0.04 1.64 1.89 2wnwB1 LEU 347 HG -0.00 0.05 -0.09 -0.04 1.64 1.56 2wnwB1 LEU 347 HD13 0.03 0.05 -0.02 -0.04 0.93 0.95 2wnwB1 LEU 347 HD23 0.00 -0.04 -0.40 -0.04 0.89 0.41 2wnwB1 CYS 348 H 0.31 0.51 0.34 -0.55 8.50 9.11 2wnwB1 CYS 348 HA 0.19 -0.01 0.95 -0.75 4.58 4.96 2wnwB1 CYS 348 HB2 0.20 -0.03 -0.02 -0.04 2.97 3.08 2wnwB1 CYS 348 HB3 0.23 0.13 0.06 -0.04 2.97 3.35 2wnwB1 GLU 349 H 0.15 0.56 0.15 -0.55 8.60 8.92 2wnwB1 GLU 349 HA 0.11 0.10 0.59 -0.75 4.29 4.34 2wnwB1 GLU 349 HB2 0.15 0.01 -0.13 -0.04 2.09 2.08 2wnwB1 GLU 349 HB3 0.11 -0.03 -0.07 -0.04 1.99 1.96 2wnwB1 GLU 349 HG2 0.17 0.13 -0.14 -0.04 2.34 2.45 2wnwB1 GLU 349 HG3 0.16 0.01 -0.01 -0.04 2.34 2.46 2wnwB1 ALA 350 H 0.10 0.25 0.07 -0.55 8.40 8.28 2wnwB1 ALA 350 HA 0.11 0.21 0.65 -0.75 4.34 4.55 2wnwB1 ALA 350 HB3 0.01 0.07 -0.26 -0.04 1.41 1.19 2wnwB1 PRO 351 HA 0.17 -0.16 0.36 -0.51 4.44 4.30 2wnwB1 PRO 351 HB2 0.50 0.16 0.04 -0.04 2.28 2.95 2wnwB1 PRO 351 HB3 0.32 -0.05 -0.03 -0.04 2.02 2.21 2wnwB1 PRO 351 HG2 0.27 0.11 -0.00 -0.04 2.03 2.36 2wnwB1 PRO 351 HG3 0.03 -0.08 -0.08 -0.04 2.03 1.87 2wnwB1 PRO 351 HD2 0.22 0.36 0.19 -0.04 3.68 4.41 2wnwB1 PRO 351 HD3 0.21 0.08 0.12 -0.04 3.65 4.01 2wnwB1 ILE 352 H 0.20 0.32 -0.31 -0.55 8.25 7.91 2wnwB1 ILE 352 HA -0.05 0.27 1.10 -0.75 4.18 4.75 2wnwB1 ILE 352 HB 0.30 0.12 0.10 -0.04 1.89 2.37 2wnwB1 ILE 352 HG12 -0.64 0.02 -0.03 -0.04 1.49 0.79 2wnwB1 ILE 352 HG13 -0.31 -0.07 -0.31 -0.04 1.21 0.48 2wnwB1 ILE 352 HG23 0.08 -0.02 -0.21 -0.04 0.93 0.74 2wnwB1 ILE 352 HD13 -0.92 0.00 -0.10 -0.04 0.88 -0.17 2wnwB1 GLN 353 H 0.02 0.62 0.34 -0.55 8.47 8.91 2wnwB1 GLN 353 HA 0.06 0.23 0.98 -0.75 4.36 4.88 2wnwB1 GLN 353 HB2 0.05 -0.04 0.02 -0.04 2.15 2.13 2wnwB1 GLN 353 HB3 0.04 -0.03 -0.18 -0.04 2.02 1.81 2wnwB1 GLN 353 HG2 0.05 0.05 -0.07 -0.04 2.40 2.39 2wnwB1 GLN 353 HG3 0.07 0.04 -0.36 -0.04 2.39 2.10 2wnwB1 GLN 353 HE21 0.07 -0.01 -0.19 -0.04 6.97 6.80 2wnwB1 GLN 353 HE22 0.06 0.29 -0.08 -0.04 7.69 7.91 2wnwB1 TYR 354 H 0.11 0.50 0.26 -0.55 8.29 8.61 2wnwB1 TYR 354 HA -0.04 0.24 1.05 -0.75 4.56 5.06 2wnwB1 TYR 354 HB2 -0.10 0.04 -0.14 -0.04 3.06 2.82 2wnwB1 TYR 354 HB3 -0.08 -0.02 0.00 -0.04 2.98 2.85 2wnwB1 TYR 354 HD2 -0.07 0.00 -0.26 -0.04 7.15 6.78 2wnwB1 TYR 354 HE2 -0.06 0.05 -0.32 -0.04 6.85 6.48 2wnwB1 ASP 355 H -0.40 0.97 0.28 -0.55 8.40 8.70 2wnwB1 ASP 355 HA -0.27 0.03 0.99 -0.75 4.63 4.62 2wnwB1 ASP 355 HB2 -0.13 0.07 0.04 -0.04 2.71 2.65 2wnwB1 ASP 355 HB3 -0.19 0.13 0.23 -0.04 2.70 2.83 2wnwB1 ALA 356 H -0.35 0.19 0.11 -0.55 8.40 7.80 2wnwB1 ALA 356 HA -0.50 0.12 0.42 -0.75 4.34 3.63 2wnwB1 ALA 356 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 2wnwB1 GLN 357 H -0.17 -0.01 -0.23 -0.55 8.47 7.51 2wnwB1 GLN 357 HA -0.06 0.11 0.39 -0.75 4.36 4.05 2wnwB1 GLN 357 HB2 -0.09 -0.10 0.08 -0.04 2.15 2.00 2wnwB1 GLN 357 HB3 -0.06 0.09 -0.08 -0.04 2.02 1.93 2wnwB1 GLN 357 HG2 -0.04 0.06 0.05 -0.04 2.40 2.43 2wnwB1 GLN 357 HG3 -0.05 -0.06 0.04 -0.04 2.39 2.27 2wnwB1 GLN 357 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 2wnwB1 GLN 357 HE22 -0.03 0.02 0.00 -0.04 7.69 7.65 2wnwB1 ASN 358 H -0.13 0.06 -0.19 -0.55 8.53 7.72 2wnwB1 ASN 358 HA -0.04 0.28 0.88 -0.75 4.76 5.12 2wnwB1 ASN 358 HB2 -0.03 0.04 0.14 -0.04 2.88 2.99 2wnwB1 ASN 358 HB3 -0.04 0.04 -0.04 -0.04 2.79 2.71 2wnwB1 ASN 358 HD21 -0.05 -0.01 -0.03 -0.04 7.03 6.90 2wnwB1 ASN 358 HD22 -0.04 0.04 -0.07 -0.04 7.74 7.63 2wnwB1 ASP 359 H -0.13 0.17 -0.28 -0.55 8.40 7.61 2wnwB1 ASP 359 HA 0.03 0.01 0.30 -0.75 4.63 4.22 2wnwB1 ASP 359 HB2 0.05 0.05 -0.05 -0.04 2.71 2.71 2wnwB1 ASP 359 HB3 0.03 0.15 -0.04 -0.04 2.70 2.80 2wnwB1 VAL 360 H -0.21 0.30 -0.01 -0.55 8.24 7.78 2wnwB1 VAL 360 HA 0.03 0.23 1.02 -0.75 4.13 4.66 2wnwB1 VAL 360 HB -0.07 -0.14 0.04 -0.04 2.12 1.90 2wnwB1 VAL 360 HG13 -0.02 0.00 -0.21 -0.04 0.97 0.71 2wnwB1 VAL 360 HG23 -0.02 0.07 -0.14 -0.04 0.95 0.81 2wnwB1 LEU 361 H 0.05 0.24 0.18 -0.55 8.37 8.28 2wnwB1 LEU 361 HA 0.13 0.15 0.91 -0.75 4.35 4.79 2wnwB1 LEU 361 HB2 0.12 -0.04 -0.03 -0.04 1.64 1.65 2wnwB1 LEU 361 HB3 0.01 0.01 0.11 -0.04 1.64 1.72 2wnwB1 LEU 361 HG 0.06 0.01 -0.11 -0.04 1.64 1.56 2wnwB1 LEU 361 HD13 0.07 0.00 -0.10 -0.04 0.93 0.86 2wnwB1 LEU 361 HD23 -0.18 0.01 -0.39 -0.04 0.89 0.30 2wnwB1 ARG 362 H 0.00 0.76 0.36 -0.55 8.46 9.04 2wnwB1 ARG 362 HA -0.06 0.21 1.05 -0.75 4.34 4.78 2wnwB1 ARG 362 HB2 0.01 0.03 0.00 -0.04 1.90 1.90 2wnwB1 ARG 362 HB3 -0.01 -0.02 -0.17 -0.04 1.80 1.56 2wnwB1 ARG 362 HG2 0.01 0.06 -0.01 -0.04 1.67 1.68 2wnwB1 ARG 362 HG3 0.02 -0.08 -0.08 -0.04 1.67 1.49 2wnwB1 ARG 362 HD2 0.05 0.02 -0.13 -0.04 3.22 3.11 2wnwB1 ARG 362 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.11 2wnwB1 ARG 363 H -0.11 0.20 0.15 -0.55 8.46 8.15 2wnwB1 ARG 363 HA -0.28 0.26 1.02 -0.75 4.34 4.59 2wnwB1 ARG 363 HB2 -0.30 -0.03 0.16 -0.04 1.90 1.69 2wnwB1 ARG 363 HB3 -0.63 0.04 0.02 -0.04 1.80 1.19 2wnwB1 ARG 363 HG2 -1.66 0.06 -0.03 -0.04 1.67 0.00 2wnwB1 ARG 363 HG3 -0.73 -0.07 -0.15 -0.04 1.67 0.68 2wnwB1 ARG 363 HD2 -2.15 0.01 -0.05 -0.04 3.22 0.99 2wnwB1 ARG 363 HD3 -2.05 0.04 -0.06 -0.04 3.22 1.11 2wnwB1 ASN 364 H 0.05 0.66 0.31 -0.55 8.53 9.00 2wnwB1 ASN 364 HA 0.22 0.13 0.62 -0.75 4.76 4.97 2wnwB1 ASN 364 HB2 0.18 0.04 0.08 -0.04 2.88 3.14 2wnwB1 ASN 364 HB3 0.24 -0.15 0.11 -0.04 2.79 2.95 2wnwB1 ASN 364 HD21 0.11 -0.06 -0.08 -0.04 7.03 6.95 2wnwB1 ASN 364 HD22 0.13 0.42 -0.02 -0.04 7.74 8.24 2wnwB1 HIS 365 H 0.48 0.14 0.16 -0.55 8.41 8.64 2wnwB1 HIS 365 HA 0.16 0.12 0.35 -0.75 4.63 4.50 2wnwB1 HIS 365 HB2 0.29 -0.03 0.15 -0.04 3.26 3.63 2wnwB1 HIS 365 HB3 0.50 0.03 -0.03 -0.04 3.20 3.66 2wnwB1 HIS 365 HD2 -0.19 -0.02 -0.07 -0.04 6.97 6.65 2wnwB1 HIS 365 HE1 0.12 0.05 0.03 -0.04 7.75 7.91 2wnwB1 SER 366 H 0.32 0.07 -0.31 -0.55 8.46 7.99 2wnwB1 SER 366 HA 0.11 0.06 0.29 -0.75 4.49 4.20 2wnwB1 SER 366 HB2 -0.96 0.05 -0.05 -0.04 3.95 2.95 2wnwB1 SER 366 HB3 0.04 -0.01 -0.08 -0.04 3.93 3.84 2wnwB1 TRP 367 H 0.25 0.40 -0.30 -0.55 7.97 7.77 2wnwB1 TRP 367 HA -0.01 0.04 0.39 -0.75 4.62 4.29 2wnwB1 TRP 367 HB2 -0.21 0.12 0.16 -0.04 3.23 3.26 2wnwB1 TRP 367 HB3 -0.53 0.06 0.05 -0.04 3.23 2.76 2wnwB1 TRP 367 HD1 -0.38 -0.05 -0.10 -0.04 7.22 6.65 2wnwB1 TRP 367 HE1 -1.60 0.03 -0.15 -0.04 10.20 8.44 2wnwB1 TRP 367 HE3 -1.67 -0.03 -0.25 -0.04 7.59 5.60 2wnwB1 TRP 367 HZ2 -0.93 0.23 -0.00 -0.04 7.44 6.69 2wnwB1 TRP 367 HZ3 -0.35 0.01 -0.10 -0.04 7.13 6.65 2wnwB1 TRP 367 HH2 -0.33 0.04 -0.03 -0.04 7.19 6.83 2wnwB1 TYR 368 H 0.22 0.26 -0.19 -0.55 8.29 8.03 2wnwB1 TYR 368 HA 0.00 0.11 0.37 -0.75 4.56 4.29 2wnwB1 TYR 368 HB2 -0.11 0.08 0.05 -0.04 3.06 3.04 2wnwB1 TYR 368 HB3 0.18 -0.05 -0.05 -0.04 2.98 3.03 2wnwB1 TYR 368 HD2 -0.16 0.01 -0.10 -0.04 7.15 6.86 2wnwB1 TYR 368 HE2 0.02 0.09 -0.13 -0.04 6.85 6.79 2wnwB1 GLY 369 H 0.30 0.36 -0.19 -0.55 8.43 8.35 2wnwB1 GLY 369 HA2 -0.29 0.05 0.34 -0.51 4.01 3.60 2wnwB1 GLY 369 HA3 -0.29 -0.00 0.25 -0.51 4.01 3.46 2wnwB1 ILE 370 H -0.09 0.56 -0.15 -0.55 8.25 8.02 2wnwB1 ILE 370 HA -0.17 0.01 0.34 -0.75 4.18 3.60 2wnwB1 ILE 370 HB -0.11 0.16 0.10 -0.04 1.89 2.00 2wnwB1 ILE 370 HG12 0.06 -0.05 -0.02 -0.04 1.49 1.43 2wnwB1 ILE 370 HG13 -0.11 0.05 0.06 -0.04 1.21 1.17 2wnwB1 ILE 370 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.77 2wnwB1 ILE 370 HD13 0.21 -0.03 -0.07 -0.04 0.88 0.95 2wnwB1 GLY 371 H -0.35 0.34 -0.43 -0.55 8.43 7.44 2wnwB1 GLY 371 HA2 -1.05 0.02 0.29 -0.51 4.01 2.76 2wnwB1 GLY 371 HA3 -0.59 0.08 0.22 -0.51 4.01 3.20 2wnwB1 HIS 372 H 0.01 0.38 -0.45 -0.55 8.41 7.80 2wnwB1 HIS 372 HA 0.12 0.02 0.27 -0.75 4.63 4.29 2wnwB1 HIS 372 HB2 -0.07 0.25 0.07 -0.04 3.26 3.46 2wnwB1 HIS 372 HB3 -0.17 -0.04 -0.09 -0.04 3.20 2.86 2wnwB1 HIS 372 HD2 0.21 0.05 -0.11 -0.04 6.97 7.08 2wnwB1 HIS 372 HE1 0.13 0.19 -0.20 -0.04 7.75 7.82 2wnwB1 PHE 373 H -0.08 0.38 -0.60 -0.55 8.34 7.49 2wnwB1 PHE 373 HA -0.29 0.16 0.81 -0.75 4.62 4.55 2wnwB1 PHE 373 HB2 -0.61 0.08 0.15 -0.04 3.15 2.73 2wnwB1 PHE 373 HB3 -1.33 0.00 -0.10 -0.04 3.06 1.60 2wnwB1 PHE 373 HD2 -0.18 0.06 -0.13 -0.04 7.28 6.99 2wnwB1 PHE 373 HE2 0.14 -0.01 -0.15 -0.04 7.38 7.31 2wnwB1 PHE 373 HZ 0.11 -0.06 -0.22 -0.04 7.32 7.11 2wnwB1 CYS 374 H -0.61 0.39 0.14 -0.55 8.50 7.87 2wnwB1 CYS 374 HA -0.85 0.07 0.32 -0.75 4.58 3.36 2wnwB1 CYS 374 HB2 -0.08 0.16 0.04 -0.04 2.97 3.04 2wnwB1 CYS 374 HB3 -0.36 -0.16 0.06 -0.04 2.97 2.48 2wnwB1 ARG 375 H -0.65 0.29 -0.28 -0.55 8.46 7.26 2wnwB1 ARG 375 HA -0.43 0.29 0.46 -0.75 4.34 3.91 2wnwB1 ARG 375 HB2 -1.43 0.04 -0.07 -0.04 1.90 0.40 2wnwB1 ARG 375 HB3 -0.78 -0.00 -0.02 -0.04 1.80 0.96 2wnwB1 ARG 375 HG2 -0.34 0.15 -0.37 -0.04 1.67 1.07 2wnwB1 ARG 375 HG3 -0.78 -0.15 -0.04 -0.04 1.67 0.67 2wnwB1 ARG 375 HD2 -0.36 -0.15 -0.10 -0.04 3.22 2.57 2wnwB1 ARG 375 HD3 -0.39 0.04 -0.14 -0.04 3.22 2.68 2wnwB1 TYR 376 H -0.44 0.28 -0.37 -0.55 8.29 7.22 2wnwB1 TYR 376 HA -0.11 0.20 0.89 -0.75 4.56 4.79 2wnwB1 TYR 376 HB2 -0.18 0.06 -0.11 -0.04 3.06 2.79 2wnwB1 TYR 376 HB3 -0.10 -0.09 -0.06 -0.04 2.98 2.69 2wnwB1 TYR 376 HD2 -0.13 0.13 -0.19 -0.04 7.15 6.92 2wnwB1 TYR 376 HE2 -0.15 -0.06 -0.15 -0.04 6.85 6.45 2wnwB1 VAL 377 H -0.28 0.46 0.07 -0.55 8.24 7.94 2wnwB1 VAL 377 HA -0.14 0.04 0.72 -0.75 4.13 4.00 2wnwB1 VAL 377 HB -0.36 -0.02 -0.07 -0.04 2.12 1.64 2wnwB1 VAL 377 HG13 -0.48 -0.01 -0.25 -0.04 0.97 0.20 2wnwB1 VAL 377 HG23 -0.61 0.01 -0.11 -0.04 0.95 0.19 2wnwB1 ARG 378 H -0.05 0.05 0.10 -0.55 8.46 8.01 2wnwB1 ARG 378 HA 0.01 0.28 0.72 -0.75 4.34 4.60 2wnwB1 ARG 378 HB2 -0.00 -0.06 0.01 -0.04 1.90 1.81 2wnwB1 ARG 378 HB3 0.00 0.07 0.08 -0.04 1.80 1.92 2wnwB1 ARG 378 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.59 2wnwB1 ARG 378 HG3 -0.01 -0.07 -0.01 -0.04 1.67 1.54 2wnwB1 ARG 378 HD2 -0.01 0.03 -0.11 -0.04 3.22 3.10 2wnwB1 ARG 378 HD3 -0.03 0.03 -0.62 -0.04 3.22 2.55 2wnwB1 PRO 379 HA 0.03 -0.00 0.21 -0.51 4.44 4.16 2wnwB1 PRO 379 HB2 0.02 -0.04 0.09 -0.04 2.28 2.32 2wnwB1 PRO 379 HB3 0.03 0.23 0.14 -0.04 2.02 2.38 2wnwB1 PRO 379 HG2 0.05 0.05 0.14 -0.04 2.03 2.24 2wnwB1 PRO 379 HG3 0.06 -0.02 0.13 -0.04 2.03 2.17 2wnwB1 PRO 379 HD2 0.03 0.06 0.21 -0.04 3.68 3.94 2wnwB1 PRO 379 HD3 0.05 0.21 0.25 -0.04 3.65 4.12 2wnwB1 GLY 380 H 0.03 0.71 0.40 -0.55 8.43 9.03 2wnwB1 GLY 380 HA2 0.03 -0.03 0.40 -0.51 4.01 3.90 2wnwB1 GLY 380 HA3 0.02 0.07 0.71 -0.51 4.01 4.29 2wnwB1 ALA 381 H 0.03 0.36 -0.15 -0.55 8.40 8.09 2wnwB1 ALA 381 HA 0.04 0.10 0.48 -0.75 4.34 4.21 2wnwB1 ALA 381 HB3 0.04 -0.05 -0.03 -0.04 1.41 1.32 2wnwB1 ARG 382 H 0.09 0.47 0.30 -0.55 8.46 8.77 2wnwB1 ARG 382 HA 0.12 0.28 1.05 -0.75 4.34 5.03 2wnwB1 ARG 382 HB2 0.04 -0.05 0.10 -0.04 1.90 1.95 2wnwB1 ARG 382 HB3 0.05 0.05 -0.07 -0.04 1.80 1.79 2wnwB1 ARG 382 HG2 0.06 0.01 -0.22 -0.04 1.67 1.47 2wnwB1 ARG 382 HG3 0.05 0.07 -0.19 -0.04 1.67 1.55 2wnwB1 ARG 382 HD2 0.03 -0.07 -0.03 -0.04 3.22 3.11 2wnwB1 ARG 382 HD3 0.03 0.11 -0.07 -0.04 3.22 3.25 2wnwB1 VAL 383 H 0.10 0.59 0.19 -0.55 8.24 8.56 2wnwB1 VAL 383 HA -0.24 0.13 0.70 -0.75 4.13 3.96 2wnwB1 VAL 383 HB 0.01 -0.12 0.16 -0.04 2.12 2.14 2wnwB1 VAL 383 HG13 -0.15 0.04 -0.01 -0.04 0.97 0.81 2wnwB1 VAL 383 HG23 -0.04 0.04 0.01 -0.04 0.95 0.92 2wnwB1 MET 384 H -0.15 0.58 0.20 -0.55 8.47 8.55 2wnwB1 MET 384 HA 0.00 0.26 0.96 -0.75 4.52 4.99 2wnwB1 MET 384 HB2 0.01 0.03 -0.11 -0.04 2.15 2.03 2wnwB1 MET 384 HB3 -0.03 0.01 -0.21 -0.04 2.03 1.76 2wnwB1 MET 384 HG2 -0.05 -0.12 -0.37 -0.04 2.63 2.05 2wnwB1 MET 384 HG3 0.01 0.03 -0.50 -0.04 2.56 2.05 2wnwB1 MET 384 HE3 -0.06 -0.01 -0.08 -0.04 2.10 1.91 2wnwB1 LEU 385 H 0.06 0.58 0.24 -0.55 8.37 8.71 2wnwB1 LEU 385 HA 0.02 0.06 0.57 -0.75 4.35 4.25 2wnwB1 LEU 385 HB2 0.06 0.06 0.11 -0.04 1.64 1.83 2wnwB1 LEU 385 HB3 0.12 0.01 0.22 -0.04 1.64 1.95 2wnwB1 LEU 385 HG 0.05 -0.05 -0.27 -0.04 1.64 1.34 2wnwB1 LEU 385 HD13 0.01 -0.01 0.05 -0.04 0.93 0.94 2wnwB1 LEU 385 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 2wnwB1 SER 386 H 0.02 0.34 0.31 -0.55 8.46 8.58 2wnwB1 SER 386 HA 0.05 0.18 0.64 -0.75 4.49 4.62 2wnwB1 SER 386 HB2 0.06 0.05 0.04 -0.04 3.95 4.05 2wnwB1 SER 386 HB3 0.05 0.01 -0.21 -0.04 3.93 3.74 2wnwB1 SER 387 H 0.05 0.60 0.31 -0.55 8.46 8.87 2wnwB1 SER 387 HA 0.03 0.13 0.71 -0.75 4.49 4.60 2wnwB1 SER 387 HB2 0.03 -0.00 0.07 -0.04 3.95 4.01 2wnwB1 SER 387 HB3 0.03 0.08 -0.15 -0.04 3.93 3.85 2wnwB1 SER 388 H 0.02 0.19 0.17 -0.55 8.46 8.30 2wnwB1 SER 388 HA 0.09 0.24 1.13 -0.75 4.49 5.20 2wnwB1 SER 388 HB2 0.01 0.07 -0.03 -0.04 3.95 3.97 2wnwB1 SER 388 HB3 -0.02 -0.04 0.02 -0.04 3.93 3.85 2wnwB1 TYR 389 H 0.31 0.48 0.25 -0.55 8.29 8.78 2wnwB1 TYR 389 HA 0.01 0.09 0.49 -0.75 4.56 4.39 2wnwB1 TYR 389 HB2 0.00 -0.05 0.20 -0.04 3.06 3.17 2wnwB1 TYR 389 HB3 0.00 0.13 0.23 -0.04 2.98 3.31 2wnwB1 TYR 389 HD2 -0.00 0.12 -0.12 -0.04 7.15 7.11 2wnwB1 TYR 389 HE2 -0.01 0.05 0.00 -0.04 6.85 6.86 2wnwB1 ASP 390 H -0.41 0.19 -0.34 -0.55 8.40 7.30 2wnwB1 ASP 390 HA -0.20 0.14 0.74 -0.75 4.63 4.56 2wnwB1 ASP 390 HB2 -0.89 0.08 -0.17 -0.04 2.71 1.70 2wnwB1 ASP 390 HB3 -0.77 0.01 0.11 -0.04 2.70 2.00 2wnwB1 ASN 391 H -0.07 0.21 0.06 -0.55 8.53 8.17 2wnwB1 ASN 391 HA -0.05 0.25 0.30 -0.75 4.76 4.51 2wnwB1 ASN 391 HB2 0.02 0.04 0.13 -0.04 2.88 3.02 2wnwB1 ASN 391 HB3 -0.01 0.06 0.09 -0.04 2.79 2.89 2wnwB1 ASN 391 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 2wnwB1 ASN 391 HD22 0.03 0.04 0.02 -0.04 7.74 7.78 2wnwB1 LEU 392 H -0.11 0.02 -0.62 -0.55 8.37 7.12 2wnwB1 LEU 392 HA -0.03 0.11 0.53 -0.75 4.35 4.21 2wnwB1 LEU 392 HB2 -0.09 0.02 -0.02 -0.04 1.64 1.51 2wnwB1 LEU 392 HB3 -0.07 -0.08 0.01 -0.04 1.64 1.45 2wnwB1 LEU 392 HG -0.04 -0.03 -0.04 -0.04 1.64 1.49 2wnwB1 LEU 392 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.83 2wnwB1 LEU 392 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.79 2wnwB1 LEU 393 H -0.13 0.50 -0.19 -0.55 8.37 8.01 2wnwB1 LEU 393 HA -0.08 0.13 0.74 -0.75 4.35 4.39 2wnwB1 LEU 393 HB2 -0.18 0.10 0.21 -0.04 1.64 1.73 2wnwB1 LEU 393 HB3 -0.04 0.03 -0.02 -0.04 1.64 1.56 2wnwB1 LEU 393 HG -0.12 -0.13 -0.10 -0.04 1.64 1.25 2wnwB1 LEU 393 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2wnwB1 LEU 393 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 2wnwB1 GLU 394 H -0.02 0.51 0.11 -0.55 8.60 8.66 2wnwB1 GLU 394 HA 0.04 0.05 0.53 -0.75 4.29 4.15 2wnwB1 GLU 394 HB2 0.25 -0.01 0.12 -0.04 2.09 2.41 2wnwB1 GLU 394 HB3 0.14 -0.01 -0.02 -0.04 1.99 2.06 2wnwB1 GLU 394 HG2 0.13 0.04 0.02 -0.04 2.34 2.48 2wnwB1 GLU 394 HG3 0.09 0.04 -0.06 -0.04 2.34 2.37 2wnwB1 GLU 395 H 0.03 0.22 0.20 -0.55 8.60 8.50 2wnwB1 GLU 395 HA 0.05 0.27 0.78 -0.75 4.29 4.64 2wnwB1 GLU 395 HB2 0.04 0.05 -0.03 -0.04 2.09 2.11 2wnwB1 GLU 395 HB3 0.04 -0.01 -0.26 -0.04 1.99 1.71 2wnwB1 GLU 395 HG2 0.04 -0.04 -0.22 -0.04 2.34 2.07 2wnwB1 GLU 395 HG3 0.02 -0.02 -0.08 -0.04 2.34 2.22 2wnwB1 VAL 396 H 0.02 0.59 0.31 -0.55 8.24 8.61 2wnwB1 VAL 396 HA -0.05 0.11 0.61 -0.75 4.13 4.04 2wnwB1 VAL 396 HB 0.05 0.05 -0.07 -0.04 2.12 2.10 2wnwB1 VAL 396 HG13 0.25 -0.02 -0.09 -0.04 0.97 1.07 2wnwB1 VAL 396 HG23 -0.22 0.02 -0.07 -0.04 0.95 0.64 2wnwB1 GLY 397 H -0.18 0.27 0.20 -0.55 8.43 8.17 2wnwB1 GLY 397 HA2 -0.02 0.29 1.24 -0.51 4.01 5.02 2wnwB1 GLY 397 HA3 -0.02 -0.02 0.34 -0.51 4.01 3.80 2wnwB1 PHE 398 H 0.13 0.78 0.48 -0.55 8.34 9.17 2wnwB1 PHE 398 HA -0.02 0.23 1.03 -0.75 4.62 5.11 2wnwB1 PHE 398 HB2 -0.05 -0.04 -0.06 -0.04 3.15 2.95 2wnwB1 PHE 398 HB3 -0.03 0.02 -0.11 -0.04 3.06 2.90 2wnwB1 PHE 398 HD2 -0.04 0.06 -0.27 -0.04 7.28 6.98 2wnwB1 PHE 398 HE2 -0.21 0.00 -0.19 -0.04 7.38 6.94 2wnwB1 PHE 398 HZ -0.29 -0.06 -0.17 -0.04 7.32 6.75 2wnwB1 VAL 399 H 0.11 0.63 0.25 -0.55 8.24 8.69 2wnwB1 VAL 399 HA -0.09 0.26 0.93 -0.75 4.13 4.46 2wnwB1 VAL 399 HB -0.01 -0.01 0.15 -0.04 2.12 2.21 2wnwB1 VAL 399 HG13 -0.07 0.06 -0.16 -0.04 0.97 0.76 2wnwB1 VAL 399 HG23 -0.08 -0.00 -0.14 -0.04 0.95 0.69 2wnwB1 ASN 400 H -0.06 0.65 0.15 -0.55 8.53 8.73 2wnwB1 ASN 400 HA -0.00 0.10 0.53 -0.75 4.76 4.63 2wnwB1 ASN 400 HB2 -0.04 -0.05 0.13 -0.04 2.88 2.87 2wnwB1 ASN 400 HB3 -0.02 -0.05 0.11 -0.04 2.79 2.79 2wnwB1 ASN 400 HD21 -0.03 0.55 0.17 -0.04 7.03 7.67 2wnwB1 ASN 400 HD22 -0.03 -0.11 0.01 -0.04 7.74 7.57 2wnwB1 PRO 401 HA -0.00 0.14 0.40 -0.51 4.44 4.46 2wnwB1 PRO 401 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.22 2wnwB1 PRO 401 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 2wnwB1 PRO 401 HG2 0.00 0.22 0.03 -0.04 2.03 2.25 2wnwB1 PRO 401 HG3 0.01 0.14 -0.19 -0.04 2.03 1.94 2wnwB1 PRO 401 HD2 -0.01 0.05 0.14 -0.04 3.68 3.82 2wnwB1 PRO 401 HD3 0.00 0.13 0.07 -0.04 3.65 3.81 2wnwB1 ASP 402 H -0.02 0.07 -0.32 -0.55 8.40 7.58 2wnwB1 ASP 402 HA -0.02 0.18 0.62 -0.75 4.63 4.66 2wnwB1 ASP 402 HB2 -0.01 0.01 0.14 -0.04 2.71 2.81 2wnwB1 ASP 402 HB3 -0.01 0.01 0.04 -0.04 2.70 2.70 2wnwB1 GLY 403 H -0.04 0.62 -0.55 -0.55 8.43 7.92 2wnwB1 GLY 403 HA2 -0.07 0.06 0.24 -0.51 4.01 3.74 2wnwB1 GLY 403 HA3 -0.06 0.09 0.57 -0.51 4.01 4.10 2wnwB1 GLU 404 H -0.07 -0.02 -0.33 -0.55 8.60 7.63 2wnwB1 GLU 404 HA -0.17 0.10 0.50 -0.75 4.29 3.96 2wnwB1 GLU 404 HB2 -0.05 -0.02 0.02 -0.04 2.09 2.00 2wnwB1 GLU 404 HB3 -0.07 -0.08 0.05 -0.04 1.99 1.85 2wnwB1 GLU 404 HG2 -0.12 0.18 -0.10 -0.04 2.34 2.26 2wnwB1 GLU 404 HG3 -0.06 -0.04 -0.05 -0.04 2.34 2.15 2wnwB1 ARG 405 H -0.54 0.78 0.53 -0.55 8.46 8.68 2wnwB1 ARG 405 HA -0.43 0.23 0.96 -0.75 4.34 4.35 2wnwB1 ARG 405 HB2 -2.47 0.01 0.14 -0.04 1.90 -0.47 2wnwB1 ARG 405 HB3 -1.90 -0.05 -0.01 -0.04 1.80 -0.20 2wnwB1 ARG 405 HG2 -0.63 -0.10 -0.04 -0.04 1.67 0.87 2wnwB1 ARG 405 HG3 -0.46 0.06 0.01 -0.04 1.67 1.25 2wnwB1 ARG 405 HD2 -0.45 0.23 0.19 -0.04 3.22 3.14 2wnwB1 ARG 405 HD3 -0.94 -0.05 -0.13 -0.04 3.22 2.06 2wnwB1 VAL 406 H -0.17 0.71 0.38 -0.55 8.24 8.61 2wnwB1 VAL 406 HA -0.00 0.34 1.06 -0.75 4.13 4.78 2wnwB1 VAL 406 HB 0.10 -0.10 0.05 -0.04 2.12 2.12 2wnwB1 VAL 406 HG13 -0.00 -0.01 -0.22 -0.04 0.97 0.70 2wnwB1 VAL 406 HG23 -0.04 0.03 -0.32 -0.04 0.95 0.58 2wnwB1 LEU 407 H 0.23 0.64 0.32 -0.55 8.37 9.01 2wnwB1 LEU 407 HA 0.13 0.20 1.15 -0.75 4.35 5.08 2wnwB1 LEU 407 HB2 0.47 -0.00 -0.13 -0.04 1.64 1.94 2wnwB1 LEU 407 HB3 0.34 -0.06 0.08 -0.04 1.64 1.96 2wnwB1 LEU 407 HG 0.09 0.04 -0.46 -0.04 1.64 1.28 2wnwB1 LEU 407 HD13 0.11 0.02 -0.26 -0.04 0.93 0.76 2wnwB1 LEU 407 HD23 0.11 -0.02 -0.19 -0.04 0.89 0.75 2wnwB1 VAL 408 H 0.01 0.71 0.36 -0.55 8.24 8.76 2wnwB1 VAL 408 HA -0.07 0.29 1.12 -0.75 4.13 4.73 2wnwB1 VAL 408 HB -0.25 -0.04 0.14 -0.04 2.12 1.92 2wnwB1 VAL 408 HG13 -0.34 -0.02 -0.18 -0.04 0.97 0.39 2wnwB1 VAL 408 HG23 -0.62 0.02 -0.11 -0.04 0.95 0.19 2wnwB1 VAL 409 H -0.01 0.71 0.39 -0.55 8.24 8.77 2wnwB1 VAL 409 HA 0.05 0.31 1.02 -0.75 4.13 4.75 2wnwB1 VAL 409 HB 0.03 -0.06 0.01 -0.04 2.12 2.06 2wnwB1 VAL 409 HG13 0.04 -0.01 -0.27 -0.04 0.97 0.69 2wnwB1 VAL 409 HG23 0.04 0.01 -0.33 -0.04 0.95 0.62 2wnwB1 TYR 410 H 0.13 0.85 0.25 -0.55 8.29 8.97 2wnwB1 TYR 410 HA 0.04 0.29 1.01 -0.75 4.56 5.15 2wnwB1 TYR 410 HB2 -0.04 0.01 -0.14 -0.04 3.06 2.86 2wnwB1 TYR 410 HB3 0.03 -0.02 0.02 -0.04 2.98 2.98 2wnwB1 TYR 410 HD2 0.14 0.10 -0.17 -0.04 7.15 7.18 2wnwB1 TYR 410 HE2 0.37 0.03 -0.08 -0.04 6.85 7.13 2wnwB1 ASN 411 H 0.02 0.78 0.16 -0.55 8.53 8.94 2wnwB1 ASN 411 HA -0.17 0.12 0.92 -0.75 4.76 4.88 2wnwB1 ASN 411 HB2 -0.01 -0.01 -0.02 -0.04 2.88 2.80 2wnwB1 ASN 411 HB3 0.02 0.11 0.18 -0.04 2.79 3.05 2wnwB1 ASN 411 HD21 0.00 0.34 -0.12 -0.04 7.03 7.21 2wnwB1 ASN 411 HD22 0.02 0.21 -0.37 -0.04 7.74 7.55 2wnwB1 ARG 412 H -0.31 0.68 0.33 -0.55 8.46 8.60 2wnwB1 ARG 412 HA -0.24 0.12 0.69 -0.75 4.34 4.15 2wnwB1 ARG 412 HB2 0.00 -0.06 0.16 -0.04 1.90 1.96 2wnwB1 ARG 412 HB3 -0.25 0.02 0.07 -0.04 1.80 1.60 2wnwB1 ARG 412 HG2 -0.08 0.35 0.26 -0.04 1.67 2.16 2wnwB1 ARG 412 HG3 -0.05 -0.10 -0.14 -0.04 1.67 1.34 2wnwB1 ARG 412 HD2 0.14 0.03 0.05 -0.04 3.22 3.40 2wnwB1 ARG 412 HD3 0.04 -0.03 0.03 -0.04 3.22 3.22 2wnwB1 ASP 413 H -0.09 0.05 -0.25 -0.55 8.40 7.56 2wnwB1 ASP 413 HA -0.03 0.05 0.46 -0.75 4.63 4.35 2wnwB1 ASP 413 HB2 -0.05 -0.02 0.03 -0.04 2.71 2.64 2wnwB1 ASP 413 HB3 -0.02 0.19 -0.05 -0.04 2.70 2.77 2wnwB1 VAL 414 H -0.01 0.10 0.14 -0.55 8.24 7.92 2wnwB1 VAL 414 HA 0.01 0.18 0.65 -0.75 4.13 4.22 2wnwB1 VAL 414 HB -0.02 -0.00 0.17 -0.04 2.12 2.23 2wnwB1 VAL 414 HG13 0.00 0.01 0.01 -0.04 0.97 0.95 2wnwB1 VAL 414 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.88 2wnwB1 GLN 415 H -0.01 0.10 -0.32 -0.55 8.47 7.70 2wnwB1 GLN 415 HA -0.03 0.18 0.84 -0.75 4.36 4.60 2wnwB1 GLN 415 HB2 -0.01 0.00 0.10 -0.04 2.15 2.20 2wnwB1 GLN 415 HB3 -0.02 -0.02 -0.12 -0.04 2.02 1.83 2wnwB1 GLN 415 HG2 -0.01 -0.17 -0.06 -0.04 2.40 2.12 2wnwB1 GLN 415 HG3 -0.00 0.23 -0.33 -0.04 2.39 2.25 2wnwB1 GLN 415 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 2wnwB1 GLN 415 HE22 -0.00 -0.07 -0.03 -0.04 7.69 7.54 2wnwB1 GLU 416 H -0.01 0.07 0.12 -0.55 8.60 8.23 2wnwB1 GLU 416 HA 0.01 0.21 0.50 -0.75 4.29 4.26 2wnwB1 GLU 416 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.10 2wnwB1 GLU 416 HB3 -0.01 -0.06 0.10 -0.04 1.99 1.98 2wnwB1 GLU 416 HG2 0.00 -0.00 -0.36 -0.04 2.34 1.94 2wnwB1 GLU 416 HG3 0.00 0.08 -0.19 -0.04 2.34 2.19 2wnwB1 ARG 417 H 0.02 0.67 0.34 -0.55 8.46 8.94 2wnwB1 ARG 417 HA 0.03 0.13 0.90 -0.75 4.34 4.64 2wnwB1 ARG 417 HB2 0.01 0.00 0.01 -0.04 1.90 1.89 2wnwB1 ARG 417 HB3 0.05 0.04 0.01 -0.04 1.80 1.85 2wnwB1 ARG 417 HG2 -0.00 0.25 -0.38 -0.04 1.67 1.50 2wnwB1 ARG 417 HG3 -0.02 -0.12 -0.10 -0.04 1.67 1.39 2wnwB1 ARG 417 HD2 0.02 0.23 0.04 -0.04 3.22 3.47 2wnwB1 ARG 417 HD3 0.00 -0.11 -0.09 -0.04 3.22 2.98 2wnwB1 ARG 418 H 0.07 0.15 0.18 -0.55 8.46 8.31 2wnwB1 ARG 418 HA 0.02 0.35 1.14 -0.75 4.34 5.10 2wnwB1 ARG 418 HB2 0.01 -0.06 0.02 -0.04 1.90 1.83 2wnwB1 ARG 418 HB3 -0.01 0.07 0.05 -0.04 1.80 1.87 2wnwB1 ARG 418 HG2 -0.00 0.05 -0.15 -0.04 1.67 1.53 2wnwB1 ARG 418 HG3 0.01 -0.07 -0.18 -0.04 1.67 1.39 2wnwB1 ARG 418 HD2 -0.02 0.04 -0.09 -0.04 3.22 3.11 2wnwB1 ARG 418 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 2wnwB1 CYS 419 H 0.01 0.64 0.38 -0.55 8.50 8.98 2wnwB1 CYS 419 HA 0.04 0.22 0.60 -0.75 4.58 4.68 2wnwB1 CYS 419 HB2 0.15 -0.01 -0.07 -0.04 2.97 3.00 2wnwB1 CYS 419 HB3 0.20 0.03 -0.25 -0.04 2.97 2.91 2wnwB1 ARG 420 H -0.04 0.64 0.33 -0.55 8.46 8.83 2wnwB1 ARG 420 HA -0.07 0.20 0.95 -0.75 4.34 4.67 2wnwB1 ARG 420 HB2 -0.08 0.07 0.04 -0.04 1.90 1.88 2wnwB1 ARG 420 HB3 -0.06 0.01 -0.15 -0.04 1.80 1.55 2wnwB1 ARG 420 HG2 -0.07 -0.03 -0.12 -0.04 1.67 1.40 2wnwB1 ARG 420 HG3 -0.08 -0.02 -0.22 -0.04 1.67 1.31 2wnwB1 ARG 420 HD2 -0.06 -0.01 -0.13 -0.04 3.22 2.98 2wnwB1 ARG 420 HD3 -0.06 -0.06 -0.11 -0.04 3.22 2.94 2wnwB1 VAL 421 H -0.09 0.56 0.20 -0.55 8.24 8.36 2wnwB1 VAL 421 HA -0.01 0.22 0.66 -0.75 4.13 4.25 2wnwB1 VAL 421 HB -0.19 -0.02 0.13 -0.04 2.12 2.00 2wnwB1 VAL 421 HG13 -0.10 0.01 -0.20 -0.04 0.97 0.64 2wnwB1 VAL 421 HG23 -0.06 -0.00 -0.08 -0.04 0.95 0.77 2wnwB1 LEU 422 H 0.01 0.58 0.36 -0.55 8.37 8.77 2wnwB1 LEU 422 HA 0.00 0.27 1.04 -0.75 4.35 4.90 2wnwB1 LEU 422 HB2 -0.01 0.00 -0.09 -0.04 1.64 1.50 2wnwB1 LEU 422 HB3 0.01 -0.12 0.16 -0.04 1.64 1.65 2wnwB1 LEU 422 HG -0.03 -0.02 -0.09 -0.04 1.64 1.46 2wnwB1 LEU 422 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 2wnwB1 LEU 422 HD23 -0.04 0.00 -0.23 -0.04 0.89 0.59 2wnwB1 ASP 423 H -0.02 0.74 0.16 -0.55 8.40 8.74 2wnwB1 ASP 423 HA 0.06 0.28 1.00 -0.75 4.63 5.21 2wnwB1 ASP 423 HB2 0.02 -0.01 -0.11 -0.04 2.71 2.58 2wnwB1 ASP 423 HB3 -0.21 -0.00 0.10 -0.04 2.70 2.55 2wnwB1 GLY 424 H 0.02 0.23 0.09 -0.55 8.43 8.22 2wnwB1 GLY 424 HA2 0.00 0.03 0.36 -0.51 4.01 3.89 2wnwB1 GLY 424 HA3 -0.00 0.03 0.51 -0.51 4.01 4.03 2wnwB1 ASP 425 H -0.02 0.17 0.23 -0.55 8.40 8.24 2wnwB1 ASP 425 HA -0.10 0.20 0.81 -0.75 4.63 4.79 2wnwB1 ASP 425 HB2 -0.01 -0.02 0.21 -0.04 2.71 2.84 2wnwB1 ASP 425 HB3 0.02 -0.02 0.06 -0.04 2.70 2.71 2wnwB1 LYS 426 H -0.05 0.44 -0.33 -0.55 8.42 7.93 2wnwB1 LYS 426 HA -0.02 0.26 1.00 -0.75 4.32 4.81 2wnwB1 LYS 426 HB2 -0.19 0.06 0.08 -0.04 1.87 1.78 2wnwB1 LYS 426 HB3 -0.04 0.03 -0.01 -0.04 1.79 1.73 2wnwB1 LYS 426 HG2 -0.03 -0.18 -0.19 -0.04 1.46 1.02 2wnwB1 LYS 426 HG3 -0.10 0.04 -0.04 -0.04 1.46 1.31 2wnwB1 LYS 426 HD2 0.05 0.05 -0.23 -0.04 1.69 1.53 2wnwB1 LYS 426 HD3 0.07 0.07 -0.18 -0.04 1.68 1.60 2wnwB1 LYS 426 HE2 0.02 0.10 -0.05 -0.04 2.99 3.03 2wnwB1 LYS 426 HE3 0.07 -0.04 -0.06 -0.04 2.99 2.92 2wnwB1 GLU 427 H 0.08 0.70 0.32 -0.55 8.60 9.15 2wnwB1 GLU 427 HA 0.09 0.37 0.89 -0.75 4.29 4.88 2wnwB1 GLU 427 HB2 -0.04 -0.02 -0.09 -0.04 2.09 1.90 2wnwB1 GLU 427 HB3 -0.04 -0.01 -0.29 -0.04 1.99 1.61 2wnwB1 GLU 427 HG2 -0.04 0.11 -0.28 -0.04 2.34 2.09 2wnwB1 GLU 427 HG3 -0.05 -0.04 -0.39 -0.04 2.34 1.83 2wnwB1 ILE 428 H -0.13 0.46 0.18 -0.55 8.25 8.20 2wnwB1 ILE 428 HA -0.22 0.11 0.70 -0.75 4.18 4.01 2wnwB1 ILE 428 HB -1.06 0.07 -0.17 -0.04 1.89 0.69 2wnwB1 ILE 428 HG12 -0.29 0.04 -0.35 -0.04 1.49 0.85 2wnwB1 ILE 428 HG13 -0.31 0.06 0.04 -0.04 1.21 0.96 2wnwB1 ILE 428 HG23 -0.66 -0.00 -0.07 -0.04 0.93 0.15 2wnwB1 ILE 428 HD13 -0.48 -0.02 -0.22 -0.04 0.88 0.12 2wnwB1 ALA 429 H -0.13 0.16 0.12 -0.55 8.40 8.01 2wnwB1 ALA 429 HA -0.08 0.20 0.89 -0.75 4.34 4.60 2wnwB1 ALA 429 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.35 2wnwB1 LEU 430 H -0.05 0.78 0.45 -0.55 8.37 9.00 2wnwB1 LEU 430 HA -0.06 0.17 0.89 -0.75 4.35 4.60 2wnwB1 LEU 430 HB2 -0.02 -0.05 -0.04 -0.04 1.64 1.49 2wnwB1 LEU 430 HB3 -0.03 0.02 -0.08 -0.04 1.64 1.51 2wnwB1 LEU 430 HG -0.12 0.05 -0.27 -0.04 1.64 1.26 2wnwB1 LEU 430 HD13 -0.05 -0.01 -0.17 -0.04 0.93 0.66 2wnwB1 LEU 430 HD23 -0.12 0.06 -0.22 -0.04 0.89 0.56 2wnwB1 THR 431 H -0.02 0.27 0.12 -0.55 8.28 8.10 2wnwB1 THR 431 HA 0.00 0.26 1.01 -0.75 4.39 4.91 2wnwB1 THR 431 HB -0.01 -0.01 0.06 -0.04 4.32 4.32 2wnwB1 THR 431 HG23 -0.00 -0.01 -0.22 -0.04 1.22 0.95 2wnwB1 LEU 432 H 0.02 0.74 0.28 -0.55 8.37 8.86 2wnwB1 LEU 432 HA 0.04 0.24 1.00 -0.75 4.35 4.88 2wnwB1 LEU 432 HB2 0.03 -0.06 0.02 -0.04 1.64 1.59 2wnwB1 LEU 432 HB3 0.06 0.09 -0.04 -0.04 1.64 1.71 2wnwB1 LEU 432 HG 0.05 0.07 -0.25 -0.04 1.64 1.46 2wnwB1 LEU 432 HD13 0.02 -0.06 -0.47 -0.04 0.93 0.39 2wnwB1 LEU 432 HD23 0.07 0.01 -0.34 -0.04 0.89 0.58 2wnwB1 PRO 433 HA 0.01 0.04 0.51 -0.51 4.44 4.49 2wnwB1 PRO 433 HB2 0.03 0.05 0.08 -0.04 2.28 2.40 2wnwB1 PRO 433 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 2wnwB1 PRO 433 HG2 0.07 0.04 0.03 -0.04 2.03 2.13 2wnwB1 PRO 433 HG3 0.02 0.01 0.05 -0.04 2.03 2.07 2wnwB1 PRO 433 HD2 0.06 0.11 0.23 -0.04 3.68 4.04 2wnwB1 PRO 433 HD3 0.03 0.18 0.11 -0.04 3.65 3.93 2wnwB1 PRO 434 HA 0.06 0.22 0.31 -0.51 4.44 4.53 2wnwB1 PRO 434 HB2 -0.00 -0.08 0.01 -0.04 2.28 2.17 2wnwB1 PRO 434 HB3 0.03 0.08 -0.07 -0.04 2.02 2.02 2wnwB1 PRO 434 HG2 -0.09 0.06 -0.05 -0.04 2.03 1.91 2wnwB1 PRO 434 HG3 -0.02 -0.09 -0.50 -0.04 2.03 1.38 2wnwB1 PRO 434 HD2 -0.02 0.06 0.13 -0.04 3.68 3.80 2wnwB1 PRO 434 HD3 -0.01 0.05 0.08 -0.04 3.65 3.73 2wnwB1 SER 435 H 0.11 0.47 0.29 -0.55 8.46 8.78 2wnwB1 SER 435 HA 0.32 0.14 0.39 -0.75 4.49 4.59 2wnwB1 SER 435 HB2 0.28 0.09 -0.06 -0.04 3.95 4.22 2wnwB1 SER 435 HB3 0.46 -0.09 0.16 -0.04 3.93 4.41 2wnwB1 GLY 436 H 0.18 0.51 -0.47 -0.55 8.43 8.10 2wnwB1 GLY 436 HA2 0.27 0.07 0.60 -0.51 4.01 4.43 2wnwB1 GLY 436 HA3 0.17 -0.00 0.36 -0.51 4.01 4.03 2wnwB1 ALA 437 H 0.32 0.46 0.43 -0.55 8.40 9.07 2wnwB1 ALA 437 HA 0.14 0.32 1.06 -0.75 4.34 5.11 2wnwB1 ALA 437 HB3 -0.12 -0.02 0.03 -0.04 1.41 1.26 2wnwB1 SER 438 H -0.02 0.66 0.42 -0.55 8.46 8.96 2wnwB1 SER 438 HA 0.19 0.34 1.06 -0.75 4.49 5.33 2wnwB1 SER 438 HB2 0.04 -0.06 -0.02 -0.04 3.95 3.87 2wnwB1 SER 438 HB3 0.04 0.03 -0.05 -0.04 3.93 3.91 2wnwB1 THR 439 H 0.12 0.63 0.38 -0.55 8.28 8.85 2wnwB1 THR 439 HA 0.01 0.36 1.16 -0.75 4.39 5.16 2wnwB1 THR 439 HB -0.23 -0.09 0.17 -0.04 4.32 4.13 2wnwB1 THR 439 HG23 -0.18 0.01 -0.14 -0.04 1.22 0.87 2wnwB1 LEU 440 H 0.08 0.69 0.34 -0.55 8.37 8.93 2wnwB1 LEU 440 HA 0.05 0.24 1.04 -0.75 4.35 4.92 2wnwB1 LEU 440 HB2 0.02 -0.06 -0.06 -0.04 1.64 1.50 2wnwB1 LEU 440 HB3 0.21 -0.04 0.11 -0.04 1.64 1.88 2wnwB1 LEU 440 HG 0.32 0.03 -0.37 -0.04 1.64 1.59 2wnwB1 LEU 440 HD13 -0.12 0.03 -0.16 -0.04 0.93 0.64 2wnwB1 LEU 440 HD23 -0.36 -0.02 -0.17 -0.04 0.89 0.30 2wnwB1 LEU 441 H 0.13 0.73 0.41 -0.55 8.37 9.11 2wnwB1 LEU 441 HA 0.16 0.42 1.13 -0.75 4.35 5.30 2wnwB1 LEU 441 HB2 0.05 -0.16 0.18 -0.04 1.64 1.67 2wnwB1 LEU 441 HB3 0.03 0.04 0.07 -0.04 1.64 1.74 2wnwB1 LEU 441 HG -0.20 -0.01 -0.23 -0.04 1.64 1.16 2wnwB1 LEU 441 HD13 -0.16 -0.01 -0.08 -0.04 0.93 0.64 2wnwB1 LEU 441 HD23 -0.11 0.04 -0.13 -0.04 0.89 0.65 2wnwB1 TRP 442 H -0.03 0.64 0.39 -0.55 7.97 8.43 2wnwB1 TRP 442 HA 0.06 0.07 0.62 -0.75 4.62 4.62 2wnwB1 TRP 442 HB2 0.14 0.25 0.17 -0.04 3.23 3.74 2wnwB1 TRP 442 HB3 0.27 -0.01 -0.34 -0.04 3.23 3.11 2wnwB1 TRP 442 HD1 -0.24 0.18 -0.30 -0.04 7.22 6.81 2wnwB1 TRP 442 HE1 -0.22 -0.04 -0.18 -0.04 10.20 9.72 2wnwB1 TRP 442 HE3 0.12 -0.08 -0.60 -0.04 7.59 6.99 2wnwB1 TRP 442 HZ2 0.00 -0.02 -0.16 -0.04 7.44 7.22 2wnwB1 TRP 442 HZ3 0.07 0.00 -0.22 -0.04 7.13 6.94 2wnwB1 TRP 442 HH2 0.06 -0.03 -0.21 -0.04 7.19 6.98 2wnwB1 ARG 443 H 0.22 0.33 0.25 -0.55 8.46 8.70 2wnwB1 ARG 443 HA -0.19 0.14 0.94 -0.75 4.34 4.49 2wnwB1 ARG 443 HB2 0.03 -0.00 0.06 -0.04 1.90 1.95 2wnwB1 ARG 443 HB3 -0.02 0.10 0.08 -0.04 1.80 1.92 2wnwB1 ARG 443 HG2 -0.06 0.03 -0.10 -0.04 1.67 1.50 2wnwB1 ARG 443 HG3 -0.01 -0.12 -0.33 -0.04 1.67 1.17 2wnwB1 ARG 443 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.13 2wnwB1 ARG 443 HD3 -0.01 0.06 -0.03 -0.04 3.22 3.20 2wnwB1 GLN 444 H -0.07 0.14 0.15 -0.55 8.47 8.14 2wnwB1 GLN 444 HA 0.05 -0.01 0.43 -0.75 4.36 4.07 2wnwB1 GLN 444 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.17 2wnwB1 GLN 444 HB3 -0.03 -0.04 0.12 -0.04 2.02 2.03 2wnwB1 GLN 444 HG2 -0.03 -0.08 0.07 -0.04 2.40 2.32 2wnwB1 GLN 444 HG3 -0.01 0.28 -0.23 -0.04 2.39 2.38 2wnwB1 GLN 444 HE21 -0.02 -0.06 -0.02 -0.04 6.97 6.83 2wnwB1 GLN 444 HE22 -0.01 0.13 -0.05 -0.04 7.69 7.71 2wnwB1 GLU 445 H 0.01 -0.04 0.09 -0.55 8.60 8.11 2wnwB1 GLU 445 HA 0.02 0.06 0.32 -0.75 4.29 3.94 2wnwB1 GLU 445 HB2 0.01 -0.11 0.11 -0.04 2.09 2.05 2wnwB1 GLU 445 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 2wnwB1 GLU 445 HG2 0.02 0.05 0.05 -0.04 2.34 2.42 2wnwB1 GLU 445 HG3 -0.00 -0.09 0.09 -0.04 2.34 2.29