============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 6 0.900 -18.844 28.438 13.669 -99.200 -91.000 HIS 8 0.900 -17.703 24.005 10.928 -99.200 -91.000 TRP 14 1.040 -13.088 11.501 2.600 -99.200 -91.000 TRP6 14 1.020 -14.941 12.720 3.406 -99.200 -91.000 PHE 21 1.000 -3.368 9.754 3.504 -99.200 -91.000 TYR 23 0.840 -1.353 6.297 9.112 -99.200 -91.000 TRP 26 1.040 -6.381 8.205 8.101 -99.200 -91.000 TRP6 26 1.020 -5.361 10.322 7.855 -99.200 -91.000 HIS 31 0.900 -23.178 10.620 0.111 -99.200 -91.000 HIS 32 0.900 -27.759 7.192 6.016 -99.200 -91.000 PHE 46 1.000 -17.454 11.100 13.486 -99.200 -91.000 TRP 54 1.040 -23.110 15.780 1.367 -99.200 -91.000 TRP6 54 1.020 -24.508 15.346 -0.435 -99.200 -91.000 PHE 80 1.000 -9.562 21.716 12.527 -99.200 -91.000 TYR 82 0.840 -4.692 20.475 13.538 -99.200 -91.000 TRP 83 1.040 -5.455 11.904 13.937 -99.200 -91.000 TRP6 83 1.020 -4.875 9.973 12.694 -99.200 -91.000 TYR 107 0.840 -23.052 27.710 -6.776 -99.200 -91.000 PHE 111 1.000 -21.232 28.873 -1.151 -99.200 -91.000 PHE 138 1.000 -9.374 28.457 -0.085 -99.200 -91.000 HIS 146 0.900 -6.295 20.560 21.596 -99.200 -91.000 TRP 150 1.040 3.740 21.825 19.899 -99.200 -91.000 TRP6 150 1.020 4.212 21.643 17.578 -99.200 -91.000 PHE 158 1.000 5.901 32.472 18.987 -99.200 -91.000 TYR 161 0.840 0.559 31.748 15.910 -99.200 -91.000 PHE 172 1.000 -14.233 30.613 12.615 -99.200 -91.000 HIS 174 0.900 -15.090 24.867 15.382 -99.200 -91.000 TRP 176 1.040 -8.932 20.156 17.251 -99.200 -91.000 TRP6 176 1.020 -8.486 18.173 16.014 -99.200 -91.000 TYR 187 0.840 -26.949 14.593 31.953 -99.200 -91.000 TRP 188 1.040 -24.213 17.652 22.102 -99.200 -91.000 TRP6 188 1.020 -25.773 19.094 21.033 -99.200 -91.000 TRP 191 1.040 -20.302 19.224 19.754 -99.200 -91.000 TRP6 191 1.020 -19.616 16.961 19.897 -99.200 -91.000 PHE 212 1.000 -4.241 37.713 20.271 -99.200 -91.000 PHE 215 1.000 4.242 36.207 15.647 -99.200 -91.000 PHE 222 1.000 -9.199 33.437 19.853 -99.200 -91.000 HIS 224 0.900 -19.062 27.356 18.971 -99.200 -91.000 PHE 229 1.000 -10.797 36.736 27.350 -99.200 -91.000 PHE 231 1.000 -19.917 35.376 34.213 -99.200 -91.000 HIS 238 0.900 -7.670 39.603 41.765 -99.200 -91.000 PHE 240 1.000 -0.491 38.850 33.388 -99.200 -91.000 TYR 258 0.840 -1.952 41.769 24.925 -99.200 -91.000 PHE 262 1.000 -9.462 38.501 21.673 -99.200 -91.000 TYR 263 0.840 -11.927 41.281 13.878 -99.200 -91.000 HIS 269 0.900 -26.478 29.350 20.873 -99.200 -91.000 TYR 292 0.840 -26.279 25.933 6.296 -99.200 -91.000 PHE 294 1.000 -21.894 20.419 11.609 -99.200 -91.000 PHE 311 1.000 -25.840 45.564 20.023 -99.200 -91.000 PHE 327 1.000 -11.243 36.937 10.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wm1A1 MET 1 HA -0.01 0.14 0.07 -0.75 4.52 3.96 2wm1A1 MET 1 HB2 0.00 0.00 0.08 -0.04 2.15 2.20 2wm1A1 MET 1 HB3 0.01 -0.13 0.03 -0.04 2.03 1.90 2wm1A1 MET 1 HG2 -0.01 0.05 0.31 -0.04 2.63 2.94 2wm1A1 MET 1 HG3 -0.01 0.07 0.18 -0.04 2.56 2.77 2wm1A1 MET 1 HE3 -0.01 0.01 0.04 -0.04 2.10 2.10 2wm1A1 LYS 2 H -0.01 0.06 0.03 -0.55 8.42 7.94 2wm1A1 LYS 2 HA -0.02 0.27 1.22 -0.75 4.32 5.03 2wm1A1 LYS 2 HB2 -0.01 0.07 -0.06 -0.04 1.87 1.83 2wm1A1 LYS 2 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.72 2wm1A1 LYS 2 HG2 -0.01 0.11 -0.42 -0.04 1.46 1.11 2wm1A1 LYS 2 HG3 -0.00 -0.11 -0.14 -0.04 1.46 1.16 2wm1A1 LYS 2 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.56 2wm1A1 LYS 2 HD3 -0.02 0.03 0.10 -0.04 1.68 1.76 2wm1A1 LYS 2 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 2wm1A1 LYS 2 HE3 -0.01 0.13 0.03 -0.04 2.99 3.09 2wm1A1 ILE 3 H -0.02 0.79 0.47 -0.55 8.25 8.94 2wm1A1 ILE 3 HA -0.04 0.19 1.12 -0.75 4.18 4.70 2wm1A1 ILE 3 HB -0.02 -0.01 0.18 -0.04 1.89 2.00 2wm1A1 ILE 3 HG12 -0.03 0.04 -0.06 -0.04 1.49 1.40 2wm1A1 ILE 3 HG13 -0.02 -0.06 -0.03 -0.04 1.21 1.06 2wm1A1 ILE 3 HG23 -0.03 -0.01 -0.25 -0.04 0.93 0.60 2wm1A1 ILE 3 HD13 -0.01 0.02 -0.09 -0.04 0.88 0.76 2wm1A1 ASP 4 H -0.04 0.69 0.24 -0.55 8.40 8.74 2wm1A1 ASP 4 HA -0.03 0.18 0.84 -0.75 4.63 4.87 2wm1A1 ASP 4 HB2 -0.05 0.07 -0.08 -0.04 2.71 2.61 2wm1A1 ASP 4 HB3 -0.06 0.07 0.26 -0.04 2.70 2.93 2wm1A1 ILE 5 H -0.05 0.66 0.28 -0.55 8.25 8.59 2wm1A1 ILE 5 HA -0.14 0.10 0.37 -0.75 4.18 3.76 2wm1A1 ILE 5 HB -0.11 0.07 -0.02 -0.04 1.89 1.78 2wm1A1 ILE 5 HG12 -0.29 0.00 -0.13 -0.04 1.49 1.03 2wm1A1 ILE 5 HG13 -0.59 -0.03 -0.01 -0.04 1.21 0.54 2wm1A1 ILE 5 HG23 -0.16 -0.01 -0.24 -0.04 0.93 0.48 2wm1A1 ILE 5 HD13 0.01 0.02 -0.09 -0.04 0.88 0.78 2wm1A1 HIS 6 H -0.02 -0.05 -0.37 -0.55 8.41 7.42 2wm1A1 HIS 6 HA -0.32 0.35 0.95 -0.75 4.63 4.86 2wm1A1 HIS 6 HB2 0.01 0.09 -0.14 -0.04 3.26 3.18 2wm1A1 HIS 6 HB3 0.01 -0.37 0.19 -0.04 3.20 2.97 2wm1A1 HIS 6 HD2 -0.20 0.20 -0.38 -0.04 6.97 6.54 2wm1A1 HIS 6 HE1 -0.30 0.01 -0.01 -0.04 7.75 7.41 2wm1A1 SER 7 H -0.09 0.56 0.18 -0.55 8.46 8.56 2wm1A1 SER 7 HA -0.06 0.08 0.67 -0.75 4.49 4.42 2wm1A1 SER 7 HB2 0.10 0.05 0.02 -0.04 3.95 4.08 2wm1A1 SER 7 HB3 -0.01 -0.14 -0.16 -0.04 3.93 3.59 2wm1A1 HIS 8 H -0.03 0.63 0.30 -0.55 8.41 8.76 2wm1A1 HIS 8 HA 0.05 0.46 0.88 -0.75 4.63 5.27 2wm1A1 HIS 8 HB2 -0.32 -0.03 0.04 -0.04 3.26 2.91 2wm1A1 HIS 8 HB3 0.10 -0.09 -0.14 -0.04 3.20 3.03 2wm1A1 HIS 8 HD2 0.29 0.01 -0.13 -0.04 6.97 7.09 2wm1A1 HIS 8 HE1 0.04 -0.01 -0.08 -0.04 7.75 7.65 2wm1A1 ILE 9 H 0.13 0.58 0.30 -0.55 8.25 8.70 2wm1A1 ILE 9 HA 0.09 0.22 0.68 -0.75 4.18 4.42 2wm1A1 ILE 9 HB -0.02 0.02 -0.30 -0.04 1.89 1.56 2wm1A1 ILE 9 HG12 0.09 0.09 -0.08 -0.04 1.49 1.56 2wm1A1 ILE 9 HG13 0.07 0.09 -0.17 -0.04 1.21 1.16 2wm1A1 ILE 9 HG23 -0.03 -0.01 -0.26 -0.04 0.93 0.59 2wm1A1 ILE 9 HD13 -0.12 -0.02 -0.23 -0.04 0.88 0.47 2wm1A1 LEU 10 H 0.24 0.67 0.30 -0.55 8.37 9.03 2wm1A1 LEU 10 HA 0.12 0.11 0.83 -0.75 4.35 4.66 2wm1A1 LEU 10 HB2 0.41 0.02 -0.08 -0.04 1.64 1.95 2wm1A1 LEU 10 HB3 0.44 0.10 -0.01 -0.04 1.64 2.13 2wm1A1 LEU 10 HG 0.24 -0.05 -0.27 -0.04 1.64 1.52 2wm1A1 LEU 10 HD13 0.40 -0.02 -0.14 -0.04 0.93 1.13 2wm1A1 LEU 10 HD23 0.03 -0.00 0.03 -0.04 0.89 0.90 2wm1A1 PRO 11 HA 0.20 0.09 0.67 -0.51 4.44 4.89 2wm1A1 PRO 11 HB2 0.54 0.02 -0.17 -0.04 2.28 2.62 2wm1A1 PRO 11 HB3 0.21 0.05 0.11 -0.04 2.02 2.34 2wm1A1 PRO 11 HG2 -0.01 0.01 0.02 -0.04 2.03 2.00 2wm1A1 PRO 11 HG3 0.07 0.08 0.05 -0.04 2.03 2.18 2wm1A1 PRO 11 HD2 -0.06 0.04 0.14 -0.04 3.68 3.76 2wm1A1 PRO 11 HD3 0.00 0.15 0.14 -0.04 3.65 3.90 2wm1A1 LYS 12 H 0.16 0.17 0.16 -0.55 8.42 8.35 2wm1A1 LYS 12 HA -0.38 0.00 0.42 -0.75 4.32 3.62 2wm1A1 LYS 12 HB2 -0.18 -0.02 -0.00 -0.04 1.87 1.62 2wm1A1 LYS 12 HB3 0.03 0.05 0.16 -0.04 1.79 1.98 2wm1A1 LYS 12 HG2 0.06 -0.78 0.18 -0.04 1.46 0.89 2wm1A1 LYS 12 HG3 -0.02 0.04 0.02 -0.04 1.46 1.46 2wm1A1 LYS 12 HD2 0.05 0.02 0.07 -0.04 1.69 1.79 2wm1A1 LYS 12 HD3 0.09 0.02 0.14 -0.04 1.68 1.89 2wm1A1 LYS 12 HE2 0.08 0.07 0.07 -0.04 2.99 3.16 2wm1A1 LYS 12 HE3 0.03 -0.03 0.02 -0.04 2.99 2.97 2wm1A1 GLU 13 H 0.06 0.24 -0.06 -0.55 8.60 8.29 2wm1A1 GLU 13 HA -0.30 0.14 0.69 -0.75 4.29 4.06 2wm1A1 GLU 13 HB2 -0.06 -0.04 -0.06 -0.04 2.09 1.89 2wm1A1 GLU 13 HB3 -0.15 0.03 0.01 -0.04 1.99 1.85 2wm1A1 GLU 13 HG2 -0.13 0.03 -0.02 -0.04 2.34 2.17 2wm1A1 GLU 13 HG3 -0.18 -0.04 -0.60 -0.04 2.34 1.48 2wm1A1 TRP 14 H -0.61 0.23 0.20 -0.55 7.97 7.23 2wm1A1 TRP 14 HA -0.03 0.13 0.26 -0.75 4.62 4.22 2wm1A1 TRP 14 HB2 -0.03 0.02 0.18 -0.04 3.23 3.35 2wm1A1 TRP 14 HB3 -0.00 0.08 0.13 -0.04 3.23 3.40 2wm1A1 TRP 14 HD1 -0.04 0.13 -0.01 -0.04 7.22 7.26 2wm1A1 TRP 14 HE1 0.09 0.39 0.24 -0.04 10.20 10.88 2wm1A1 TRP 14 HE3 0.01 0.04 -0.46 -0.04 7.59 7.14 2wm1A1 TRP 14 HZ2 0.11 -0.05 -0.40 -0.04 7.44 7.06 2wm1A1 TRP 14 HZ3 0.04 0.22 -0.13 -0.04 7.13 7.22 2wm1A1 TRP 14 HH2 0.07 -0.02 -0.17 -0.04 7.19 7.02 2wm1A1 PRO 15 HA -0.05 0.04 0.43 -0.51 4.44 4.36 2wm1A1 PRO 15 HB2 -0.08 0.00 -0.11 -0.04 2.28 2.06 2wm1A1 PRO 15 HB3 -0.08 0.03 0.07 -0.04 2.02 2.00 2wm1A1 PRO 15 HG2 -0.02 0.08 0.05 -0.04 2.03 2.09 2wm1A1 PRO 15 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 2wm1A1 PRO 15 HD2 0.21 0.13 0.19 -0.04 3.68 4.17 2wm1A1 PRO 15 HD3 0.13 0.17 0.14 -0.04 3.65 4.05 2wm1A1 ASP 16 H -0.08 0.15 0.14 -0.55 8.40 8.06 2wm1A1 ASP 16 HA -0.04 0.11 0.66 -0.75 4.63 4.60 2wm1A1 ASP 16 HB2 -0.06 0.11 0.17 -0.04 2.71 2.88 2wm1A1 ASP 16 HB3 -0.08 -0.00 0.22 -0.04 2.70 2.80 2wm1A1 LEU 17 H 0.02 0.26 0.16 -0.55 8.37 8.26 2wm1A1 LEU 17 HA -0.54 0.11 0.12 -0.75 4.35 3.29 2wm1A1 LEU 17 HB2 -0.05 -0.06 0.07 -0.04 1.64 1.57 2wm1A1 LEU 17 HB3 -1.03 0.03 0.02 -0.04 1.64 0.62 2wm1A1 LEU 17 HG 0.25 0.17 0.07 -0.04 1.64 2.09 2wm1A1 LEU 17 HD13 0.14 0.02 0.06 -0.04 0.93 1.11 2wm1A1 LEU 17 HD23 -0.25 -0.01 -0.09 -0.04 0.89 0.49 2wm1A1 LYS 18 H -0.01 0.05 -0.13 -0.55 8.42 7.77 2wm1A1 LYS 18 HA 0.09 0.33 0.43 -0.75 4.32 4.41 2wm1A1 LYS 18 HB2 0.20 -0.06 0.04 -0.04 1.87 2.01 2wm1A1 LYS 18 HB3 0.06 -0.03 -0.00 -0.04 1.79 1.78 2wm1A1 LYS 18 HG2 0.09 0.07 -0.32 -0.04 1.46 1.25 2wm1A1 LYS 18 HG3 0.19 -0.03 -0.43 -0.04 1.46 1.14 2wm1A1 LYS 18 HD2 0.12 -0.06 -0.03 -0.04 1.69 1.68 2wm1A1 LYS 18 HD3 0.08 0.05 -0.09 -0.04 1.68 1.68 2wm1A1 LYS 18 HE2 0.13 -0.10 -0.01 -0.04 2.99 2.98 2wm1A1 LYS 18 HE3 0.08 0.05 -0.04 -0.04 2.99 3.05 2wm1A1 LYS 19 H -0.08 0.06 -0.29 -0.55 8.42 7.56 2wm1A1 LYS 19 HA -0.04 0.09 0.44 -0.75 4.32 4.06 2wm1A1 LYS 19 HB2 -0.10 0.10 0.10 -0.04 1.87 1.93 2wm1A1 LYS 19 HB3 -0.07 0.05 -0.02 -0.04 1.79 1.72 2wm1A1 LYS 19 HG2 -0.02 0.03 -0.01 -0.04 1.46 1.42 2wm1A1 LYS 19 HG3 -0.03 -0.11 0.01 -0.04 1.46 1.28 2wm1A1 LYS 19 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.62 2wm1A1 LYS 19 HD3 -0.03 0.05 0.00 -0.04 1.68 1.66 2wm1A1 LYS 19 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 2wm1A1 LYS 19 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.89 2wm1A1 ARG 20 H -0.31 0.40 -0.10 -0.55 8.46 7.89 2wm1A1 ARG 20 HA -0.26 0.04 0.38 -0.75 4.34 3.75 2wm1A1 ARG 20 HB2 -0.45 -0.05 0.02 -0.04 1.90 1.39 2wm1A1 ARG 20 HB3 -0.96 -0.00 0.08 -0.04 1.80 0.87 2wm1A1 ARG 20 HG2 -1.58 0.03 -0.32 -0.04 1.67 -0.24 2wm1A1 ARG 20 HG3 -0.44 -0.01 0.02 -0.04 1.67 1.20 2wm1A1 ARG 20 HD2 -1.15 -0.02 -0.07 -0.04 3.22 1.94 2wm1A1 ARG 20 HD3 -0.50 -0.01 -0.06 -0.04 3.22 2.61 2wm1A1 PHE 21 H -0.32 0.28 -0.29 -0.55 8.34 7.46 2wm1A1 PHE 21 HA -0.11 0.20 0.77 -0.75 4.62 4.73 2wm1A1 PHE 21 HB2 -0.55 0.07 0.06 -0.04 3.15 2.70 2wm1A1 PHE 21 HB3 -0.24 -0.08 0.06 -0.04 3.06 2.75 2wm1A1 PHE 21 HD2 -1.06 0.05 -0.07 -0.04 7.28 6.16 2wm1A1 PHE 21 HE2 -0.63 -0.00 -0.02 -0.04 7.38 6.69 2wm1A1 PHE 21 HZ -0.27 -0.02 -0.02 -0.04 7.32 6.97 2wm1A1 GLY 22 H -0.03 0.45 0.04 -0.55 8.43 8.34 2wm1A1 GLY 22 HA2 0.09 0.01 0.33 -0.51 4.01 3.93 2wm1A1 GLY 22 HA3 0.18 0.11 0.58 -0.51 4.01 4.37 2wm1A1 TYR 23 H -0.07 0.22 0.08 -0.55 8.29 7.98 2wm1A1 TYR 23 HA 0.20 0.03 0.37 -0.75 4.56 4.41 2wm1A1 TYR 23 HB2 0.22 -0.04 0.10 -0.04 3.06 3.31 2wm1A1 TYR 23 HB3 0.19 0.17 0.13 -0.04 2.98 3.42 2wm1A1 TYR 23 HD2 0.34 0.19 -0.29 -0.04 7.15 7.35 2wm1A1 TYR 23 HE2 0.24 0.02 -0.04 -0.04 6.85 7.02 2wm1A1 GLY 24 H 0.30 0.12 0.10 -0.55 8.43 8.41 2wm1A1 GLY 24 HA2 0.37 0.00 0.45 -0.51 4.01 4.33 2wm1A1 GLY 24 HA3 0.20 0.02 0.37 -0.51 4.01 4.09 2wm1A1 GLY 25 H 0.14 0.07 0.15 -0.55 8.43 8.25 2wm1A1 GLY 25 HA2 -0.18 0.03 0.28 -0.51 4.01 3.63 2wm1A1 GLY 25 HA3 -0.47 0.20 0.66 -0.51 4.01 3.89 2wm1A1 TRP 26 H 0.51 -0.06 -0.06 -0.55 7.97 7.81 2wm1A1 TRP 26 HA 0.47 0.21 0.54 -0.75 4.62 5.08 2wm1A1 TRP 26 HB2 0.25 -0.16 -0.01 -0.04 3.23 3.27 2wm1A1 TRP 26 HB3 0.31 0.09 0.11 -0.04 3.23 3.71 2wm1A1 TRP 26 HD1 0.22 -0.13 -0.11 -0.04 7.22 7.15 2wm1A1 TRP 26 HE1 -0.28 0.13 -0.09 -0.04 10.20 9.92 2wm1A1 TRP 26 HE3 0.21 0.02 0.01 -0.04 7.59 7.79 2wm1A1 TRP 26 HZ2 -0.27 -0.04 -0.06 -0.04 7.44 7.04 2wm1A1 TRP 26 HZ3 -0.14 0.08 -0.05 -0.04 7.13 6.98 2wm1A1 TRP 26 HH2 -0.51 -0.06 -0.20 -0.04 7.19 6.38 2wm1A1 VAL 27 H 0.59 0.16 0.17 -0.55 8.24 8.61 2wm1A1 VAL 27 HA 0.40 0.44 1.30 -0.75 4.13 5.51 2wm1A1 VAL 27 HB 0.56 0.06 -0.06 -0.04 2.12 2.64 2wm1A1 VAL 27 HG13 0.35 -0.01 -0.10 -0.04 0.97 1.17 2wm1A1 VAL 27 HG23 0.53 -0.01 -0.15 -0.04 0.95 1.27 2wm1A1 GLN 28 H 0.28 0.45 0.38 -0.55 8.47 9.04 2wm1A1 GLN 28 HA 0.06 0.19 0.82 -0.75 4.36 4.67 2wm1A1 GLN 28 HB2 -0.01 -0.04 -0.04 -0.04 2.15 2.02 2wm1A1 GLN 28 HB3 -0.22 0.07 0.09 -0.04 2.02 1.92 2wm1A1 GLN 28 HG2 0.23 -0.05 -0.55 -0.04 2.40 1.98 2wm1A1 GLN 28 HG3 0.06 -0.07 -0.08 -0.04 2.39 2.26 2wm1A1 GLN 28 HE21 -0.12 0.53 0.07 -0.04 6.97 7.41 2wm1A1 GLN 28 HE22 -0.42 -0.03 0.12 -0.04 7.69 7.31 2wm1A1 LEU 29 H -0.87 0.22 0.20 -0.55 8.37 7.37 2wm1A1 LEU 29 HA -0.21 0.27 0.93 -0.75 4.35 4.58 2wm1A1 LEU 29 HB2 -0.56 -0.02 -0.05 -0.04 1.64 0.97 2wm1A1 LEU 29 HB3 -0.86 -0.00 0.13 -0.04 1.64 0.86 2wm1A1 LEU 29 HG -0.62 -0.06 -0.21 -0.04 1.64 0.70 2wm1A1 LEU 29 HD13 0.00 0.01 -0.20 -0.04 0.93 0.70 2wm1A1 LEU 29 HD23 -0.23 0.08 -0.10 -0.04 0.89 0.60 2wm1A1 GLN 30 H -0.21 0.68 0.33 -0.55 8.47 8.73 2wm1A1 GLN 30 HA -0.19 0.20 1.05 -0.75 4.36 4.66 2wm1A1 GLN 30 HB2 -0.11 -0.03 0.13 -0.04 2.15 2.10 2wm1A1 GLN 30 HB3 -0.06 0.03 -0.06 -0.04 2.02 1.89 2wm1A1 GLN 30 HG2 -0.14 0.04 -0.40 -0.04 2.40 1.85 2wm1A1 GLN 30 HG3 -0.08 -0.02 -0.15 -0.04 2.39 2.10 2wm1A1 GLN 30 HE21 -0.07 -0.01 -0.00 -0.04 6.97 6.85 2wm1A1 GLN 30 HE22 -0.12 0.09 0.02 -0.04 7.69 7.64 2wm1A1 HIS 31 H -0.03 0.21 0.10 -0.55 8.41 8.14 2wm1A1 HIS 31 HA 0.07 0.14 0.79 -0.75 4.63 4.88 2wm1A1 HIS 31 HB2 -0.09 -0.01 0.20 -0.04 3.26 3.32 2wm1A1 HIS 31 HB3 -0.03 0.02 0.06 -0.04 3.20 3.21 2wm1A1 HIS 31 HD2 0.15 0.04 -0.11 -0.04 6.97 7.00 2wm1A1 HIS 31 HE1 -0.86 0.50 0.07 -0.04 7.75 7.41 2wm1A1 HIS 32 H 0.42 0.22 0.33 -0.55 8.41 8.84 2wm1A1 HIS 32 HA 0.01 0.15 0.71 -0.75 4.63 4.74 2wm1A1 HIS 32 HB2 -0.00 -0.01 0.04 -0.04 3.26 3.25 2wm1A1 HIS 32 HB3 -0.02 -0.02 0.01 -0.04 3.20 3.13 2wm1A1 HIS 32 HD2 -0.00 -0.01 -0.11 -0.04 6.97 6.80 2wm1A1 HIS 32 HE1 0.02 -0.00 -0.30 -0.04 7.75 7.42 2wm1A1 SER 33 H -0.36 0.42 0.16 -0.55 8.46 8.14 2wm1A1 SER 33 HA -0.11 0.15 0.78 -0.75 4.49 4.57 2wm1A1 SER 33 HB2 -0.29 0.04 -0.27 -0.04 3.95 3.39 2wm1A1 SER 33 HB3 -0.64 -0.03 -0.09 -0.04 3.93 3.13 2wm1A1 LYS 34 H -0.05 0.15 0.13 -0.55 8.42 8.10 2wm1A1 LYS 34 HA 0.03 0.03 0.36 -0.75 4.32 3.98 2wm1A1 LYS 34 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 2wm1A1 LYS 34 HB3 0.01 0.03 0.03 -0.04 1.79 1.81 2wm1A1 LYS 34 HG2 -0.01 -0.01 0.10 -0.04 1.46 1.49 2wm1A1 LYS 34 HG3 -0.00 0.03 0.05 -0.04 1.46 1.50 2wm1A1 LYS 34 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2wm1A1 LYS 34 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 2wm1A1 LYS 34 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2wm1A1 LYS 34 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2wm1A1 GLY 35 H 0.12 0.14 0.24 -0.55 8.43 8.38 2wm1A1 GLY 35 HA2 0.09 -0.03 0.40 -0.51 4.01 3.96 2wm1A1 GLY 35 HA3 0.01 0.08 0.56 -0.51 4.01 4.16 2wm1A1 GLU 36 H 0.12 0.49 -0.09 -0.55 8.60 8.57 2wm1A1 GLU 36 HA 0.13 0.19 0.92 -0.75 4.29 4.78 2wm1A1 GLU 36 HB2 -0.25 -0.09 -0.20 -0.04 2.09 1.51 2wm1A1 GLU 36 HB3 0.01 -0.01 -0.05 -0.04 1.99 1.89 2wm1A1 GLU 36 HG2 0.03 0.06 -0.01 -0.04 2.34 2.38 2wm1A1 GLU 36 HG3 -0.02 0.11 -0.44 -0.04 2.34 1.95 2wm1A1 ALA 37 H 0.24 0.65 0.33 -0.55 8.40 9.07 2wm1A1 ALA 37 HA 0.28 0.09 1.03 -0.75 4.34 4.99 2wm1A1 ALA 37 HB3 -0.03 -0.00 -0.20 -0.04 1.41 1.14 2wm1A1 LYS 38 H -0.04 0.61 0.42 -0.55 8.42 8.85 2wm1A1 LYS 38 HA -0.13 0.26 1.20 -0.75 4.32 4.89 2wm1A1 LYS 38 HB2 -0.17 -0.02 0.18 -0.04 1.87 1.81 2wm1A1 LYS 38 HB3 -0.18 0.04 0.03 -0.04 1.79 1.63 2wm1A1 LYS 38 HG2 -0.30 0.04 0.02 -0.04 1.46 1.17 2wm1A1 LYS 38 HG3 -0.68 -0.08 -0.12 -0.04 1.46 0.55 2wm1A1 LYS 38 HD2 -0.35 -0.00 -0.00 -0.04 1.69 1.30 2wm1A1 LYS 38 HD3 -0.22 -0.00 -0.00 -0.04 1.68 1.41 2wm1A1 LYS 38 HE2 -0.28 0.01 -0.03 -0.04 2.99 2.65 2wm1A1 LYS 38 HE3 -0.85 -0.01 -0.05 -0.04 2.99 2.04 2wm1A1 LEU 39 H -0.24 0.64 0.36 -0.55 8.37 8.58 2wm1A1 LEU 39 HA -0.10 0.34 1.05 -0.75 4.35 4.88 2wm1A1 LEU 39 HB2 -0.81 -0.07 0.14 -0.04 1.64 0.85 2wm1A1 LEU 39 HB3 -0.43 0.01 -0.01 -0.04 1.64 1.17 2wm1A1 LEU 39 HG -0.06 -0.01 -0.13 -0.04 1.64 1.40 2wm1A1 LEU 39 HD13 0.09 -0.00 -0.11 -0.04 0.93 0.87 2wm1A1 LEU 39 HD23 0.19 0.02 -0.13 -0.04 0.89 0.93 2wm1A1 LEU 40 H 0.02 0.56 0.29 -0.55 8.37 8.70 2wm1A1 LEU 40 HA 0.13 0.20 0.91 -0.75 4.35 4.83 2wm1A1 LEU 40 HB2 0.08 -0.11 -0.48 -0.04 1.64 1.09 2wm1A1 LEU 40 HB3 0.02 0.08 -0.44 -0.04 1.64 1.25 2wm1A1 LEU 40 HG -0.02 0.08 -0.08 -0.04 1.64 1.58 2wm1A1 LEU 40 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.72 2wm1A1 LEU 40 HD23 -0.07 0.00 -0.26 -0.04 0.89 0.52 2wm1A1 LYS 41 H 0.30 0.55 0.00 -0.55 8.42 8.72 2wm1A1 LYS 41 HA 0.23 0.30 0.81 -0.75 4.32 4.90 2wm1A1 LYS 41 HB2 0.12 -0.01 -0.13 -0.04 1.87 1.81 2wm1A1 LYS 41 HB3 0.07 0.01 0.07 -0.04 1.79 1.90 2wm1A1 LYS 41 HG2 -0.04 -0.04 -0.18 -0.04 1.46 1.17 2wm1A1 LYS 41 HG3 0.02 0.00 -0.27 -0.04 1.46 1.18 2wm1A1 LYS 41 HD2 -0.19 -0.05 -0.03 -0.04 1.69 1.38 2wm1A1 LYS 41 HD3 -0.24 0.00 -0.02 -0.04 1.68 1.38 2wm1A1 LYS 41 HE2 0.03 0.07 -0.14 -0.04 2.99 2.91 2wm1A1 LYS 41 HE3 -0.20 -0.07 -0.08 -0.04 2.99 2.60 2wm1A1 ASP 42 H 0.15 0.22 0.01 -0.55 8.40 8.24 2wm1A1 ASP 42 HA 0.09 -0.06 0.33 -0.75 4.63 4.24 2wm1A1 ASP 42 HB2 0.04 0.03 -0.02 -0.04 2.71 2.71 2wm1A1 ASP 42 HB3 0.04 0.06 0.15 -0.04 2.70 2.90 2wm1A1 GLY 43 H 0.06 0.09 -0.10 -0.55 8.43 7.93 2wm1A1 GLY 43 HA2 0.02 0.00 0.30 -0.51 4.01 3.83 2wm1A1 GLY 43 HA3 0.03 0.10 0.37 -0.51 4.01 4.00 2wm1A1 LYS 44 H 0.04 0.64 0.18 -0.55 8.42 8.72 2wm1A1 LYS 44 HA 0.02 -0.05 0.18 -0.75 4.32 3.72 2wm1A1 LYS 44 HB2 0.06 0.12 0.15 -0.04 1.87 2.15 2wm1A1 LYS 44 HB3 0.06 0.08 -0.10 -0.04 1.79 1.79 2wm1A1 LYS 44 HG2 0.02 0.00 0.04 -0.04 1.46 1.48 2wm1A1 LYS 44 HG3 0.02 -0.05 0.08 -0.04 1.46 1.47 2wm1A1 LYS 44 HD2 0.01 0.01 0.07 -0.04 1.69 1.74 2wm1A1 LYS 44 HD3 0.02 0.01 0.04 -0.04 1.68 1.70 2wm1A1 LYS 44 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2wm1A1 LYS 44 HE3 0.00 -0.02 0.03 -0.04 2.99 2.95 2wm1A1 VAL 45 H -0.00 0.09 0.16 -0.55 8.24 7.94 2wm1A1 VAL 45 HA -0.06 0.17 0.70 -0.75 4.13 4.18 2wm1A1 VAL 45 HB -0.05 -0.02 0.16 -0.04 2.12 2.16 2wm1A1 VAL 45 HG13 -0.13 0.00 -0.13 -0.04 0.97 0.67 2wm1A1 VAL 45 HG23 -0.09 0.00 0.04 -0.04 0.95 0.86 2wm1A1 PHE 46 H -0.22 0.58 0.40 -0.55 8.34 8.55 2wm1A1 PHE 46 HA -0.01 0.21 0.92 -0.75 4.62 4.99 2wm1A1 PHE 46 HB2 0.05 -0.03 0.13 -0.04 3.15 3.26 2wm1A1 PHE 46 HB3 0.03 0.02 -0.07 -0.04 3.06 2.99 2wm1A1 PHE 46 HD2 0.07 -0.02 -0.14 -0.04 7.28 7.14 2wm1A1 PHE 46 HE2 0.11 -0.01 -0.27 -0.04 7.38 7.17 2wm1A1 PHE 46 HZ 0.14 -0.03 -0.15 -0.04 7.32 7.23 2wm1A1 ARG 47 H -0.37 0.27 0.23 -0.55 8.46 8.04 2wm1A1 ARG 47 HA -0.14 0.09 0.48 -0.75 4.34 4.01 2wm1A1 ARG 47 HB2 -0.11 0.15 -0.21 -0.04 1.90 1.69 2wm1A1 ARG 47 HB3 -0.44 -0.10 -0.04 -0.04 1.80 1.18 2wm1A1 ARG 47 HG2 -0.11 0.01 -0.26 -0.04 1.67 1.28 2wm1A1 ARG 47 HG3 -0.15 0.01 0.11 -0.04 1.67 1.61 2wm1A1 ARG 47 HD2 0.04 -0.00 -0.03 -0.04 3.22 3.18 2wm1A1 ARG 47 HD3 -0.10 -0.04 -0.09 -0.04 3.22 2.96 2wm1A1 VAL 48 H -0.11 0.23 0.18 -0.55 8.24 7.99 2wm1A1 VAL 48 HA -0.06 0.23 1.17 -0.75 4.13 4.71 2wm1A1 VAL 48 HB -0.04 -0.01 0.11 -0.04 2.12 2.14 2wm1A1 VAL 48 HG13 0.05 0.02 -0.03 -0.04 0.97 0.97 2wm1A1 VAL 48 HG23 -0.09 -0.01 -0.06 -0.04 0.95 0.74 2wm1A1 VAL 49 H 0.07 0.66 0.35 -0.55 8.24 8.78 2wm1A1 VAL 49 HA 0.09 0.21 0.98 -0.75 4.13 4.65 2wm1A1 VAL 49 HB 0.17 0.04 0.04 -0.04 2.12 2.34 2wm1A1 VAL 49 HG13 0.19 -0.01 -0.22 -0.04 0.97 0.89 2wm1A1 VAL 49 HG23 0.22 0.00 -0.21 -0.04 0.95 0.92 2wm1A1 ARG 50 H 0.03 0.16 0.17 -0.55 8.46 8.27 2wm1A1 ARG 50 HA 0.02 0.31 0.91 -0.75 4.34 4.81 2wm1A1 ARG 50 HB2 -0.08 0.02 0.13 -0.04 1.90 1.93 2wm1A1 ARG 50 HB3 -0.10 -0.08 0.20 -0.04 1.80 1.78 2wm1A1 ARG 50 HG2 -0.01 0.10 0.07 -0.04 1.67 1.79 2wm1A1 ARG 50 HG3 -0.00 -0.02 -0.05 -0.04 1.67 1.56 2wm1A1 ARG 50 HD2 -0.04 0.03 0.04 -0.04 3.22 3.21 2wm1A1 ARG 50 HD3 -0.04 -0.00 0.06 -0.04 3.22 3.20 2wm1A1 GLU 51 H -0.15 0.53 0.22 -0.55 8.60 8.65 2wm1A1 GLU 51 HA -1.34 0.06 0.44 -0.75 4.29 2.70 2wm1A1 GLU 51 HB2 -0.22 0.07 0.26 -0.04 2.09 2.15 2wm1A1 GLU 51 HB3 -0.26 0.00 0.14 -0.04 1.99 1.83 2wm1A1 GLU 51 HG2 -0.34 -0.01 -0.10 -0.04 2.34 1.85 2wm1A1 GLU 51 HG3 -0.76 -0.02 0.08 -0.04 2.34 1.59 2wm1A1 ASN 52 H -0.26 0.14 -0.22 -0.55 8.53 7.64 2wm1A1 ASN 52 HA -0.19 0.05 0.34 -0.75 4.76 4.20 2wm1A1 ASN 52 HB2 0.05 0.09 0.05 -0.04 2.88 3.02 2wm1A1 ASN 52 HB3 -0.06 -0.00 0.02 -0.04 2.79 2.70 2wm1A1 ASN 52 HD21 -0.23 0.06 0.01 -0.04 7.03 6.83 2wm1A1 ASN 52 HD22 -0.13 0.04 -0.01 -0.04 7.74 7.61 2wm1A1 CYS 53 H -0.39 0.33 -0.76 -0.55 8.50 7.14 2wm1A1 CYS 53 HA -0.07 0.23 0.63 -0.75 4.58 4.61 2wm1A1 CYS 53 HB2 -0.01 -0.10 0.04 -0.04 2.97 2.87 2wm1A1 CYS 53 HB3 0.10 0.04 -0.07 -0.04 2.97 3.00 2wm1A1 TRP 54 H -0.77 0.37 -0.01 -0.55 7.97 7.01 2wm1A1 TRP 54 HA 0.07 0.25 0.62 -0.75 4.62 4.81 2wm1A1 TRP 54 HB2 0.12 -0.12 -0.05 -0.04 3.23 3.14 2wm1A1 TRP 54 HB3 0.15 0.15 -0.23 -0.04 3.23 3.25 2wm1A1 TRP 54 HD1 0.13 -0.00 -0.33 -0.04 7.22 6.98 2wm1A1 TRP 54 HE1 0.13 -0.06 -0.29 -0.04 10.20 9.94 2wm1A1 TRP 54 HE3 0.08 0.01 -0.27 -0.04 7.59 7.37 2wm1A1 TRP 54 HZ2 0.25 -0.06 -0.16 -0.04 7.44 7.43 2wm1A1 TRP 54 HZ3 0.01 -0.03 -0.01 -0.04 7.13 7.05 2wm1A1 TRP 54 HH2 -0.03 -0.06 0.01 -0.04 7.19 7.07 2wm1A1 ASP 55 H -0.35 0.38 0.15 -0.55 8.40 8.03 2wm1A1 ASP 55 HA 0.21 0.22 0.70 -0.75 4.63 5.00 2wm1A1 ASP 55 HB2 -0.26 0.04 0.09 -0.04 2.71 2.54 2wm1A1 ASP 55 HB3 -0.23 -0.06 0.14 -0.04 2.70 2.51 2wm1A1 PRO 56 HA -0.03 0.12 0.32 -0.51 4.44 4.34 2wm1A1 PRO 56 HB2 -0.04 0.03 -0.05 -0.04 2.28 2.18 2wm1A1 PRO 56 HB3 -0.03 0.14 0.03 -0.04 2.02 2.12 2wm1A1 PRO 56 HG2 0.19 0.04 0.10 -0.04 2.03 2.31 2wm1A1 PRO 56 HG3 0.05 0.12 0.06 -0.04 2.03 2.23 2wm1A1 PRO 56 HD2 0.15 -0.00 0.30 -0.04 3.68 4.09 2wm1A1 PRO 56 HD3 0.14 0.60 0.37 -0.04 3.65 4.72 2wm1A1 GLU 57 H 0.05 0.13 -0.14 -0.55 8.60 8.09 2wm1A1 GLU 57 HA -0.04 0.15 0.52 -0.75 4.29 4.17 2wm1A1 GLU 57 HB2 0.05 -0.07 0.03 -0.04 2.09 2.06 2wm1A1 GLU 57 HB3 0.05 0.04 -0.00 -0.04 1.99 2.04 2wm1A1 GLU 57 HG2 0.19 0.08 0.03 -0.04 2.34 2.60 2wm1A1 GLU 57 HG3 0.17 -0.02 0.06 -0.04 2.34 2.50 2wm1A1 VAL 58 H -0.02 0.10 -0.23 -0.55 8.24 7.54 2wm1A1 VAL 58 HA -0.02 0.05 0.42 -0.75 4.13 3.82 2wm1A1 VAL 58 HB -0.11 0.19 0.04 -0.04 2.12 2.20 2wm1A1 VAL 58 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.74 2wm1A1 VAL 58 HG23 -0.10 -0.03 -0.00 -0.04 0.95 0.77 2wm1A1 ARG 59 H -0.01 0.42 -0.19 -0.55 8.46 8.13 2wm1A1 ARG 59 HA 0.07 -0.00 0.42 -0.75 4.34 4.08 2wm1A1 ARG 59 HB2 0.10 0.09 0.11 -0.04 1.90 2.15 2wm1A1 ARG 59 HB3 0.05 0.01 -0.03 -0.04 1.80 1.79 2wm1A1 ARG 59 HG2 0.23 0.03 0.03 -0.04 1.67 1.93 2wm1A1 ARG 59 HG3 0.02 0.04 -0.05 -0.04 1.67 1.64 2wm1A1 ARG 59 HD2 0.00 -0.01 -0.29 -0.04 3.22 2.88 2wm1A1 ARG 59 HD3 -0.10 -0.04 -0.20 -0.04 3.22 2.84 2wm1A1 ILE 60 H -0.05 0.67 -0.04 -0.55 8.25 8.28 2wm1A1 ILE 60 HA -0.14 0.08 0.39 -0.75 4.18 3.76 2wm1A1 ILE 60 HB -0.13 0.02 0.18 -0.04 1.89 1.91 2wm1A1 ILE 60 HG12 -0.32 -0.01 0.02 -0.04 1.49 1.14 2wm1A1 ILE 60 HG13 -0.38 0.03 0.03 -0.04 1.21 0.84 2wm1A1 ILE 60 HG23 -0.07 -0.01 -0.09 -0.04 0.93 0.72 2wm1A1 ILE 60 HD13 -0.51 0.03 -0.01 -0.04 0.88 0.35 2wm1A1 ARG 61 H -0.03 0.39 -0.29 -0.55 8.46 7.98 2wm1A1 ARG 61 HA -0.02 0.03 0.46 -0.75 4.34 4.06 2wm1A1 ARG 61 HB2 -0.01 0.00 0.11 -0.04 1.90 1.97 2wm1A1 ARG 61 HB3 -0.01 0.09 0.18 -0.04 1.80 2.03 2wm1A1 ARG 61 HG2 -0.00 0.00 -0.15 -0.04 1.67 1.48 2wm1A1 ARG 61 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.65 2wm1A1 ARG 61 HD2 0.00 -0.02 0.00 -0.04 3.22 3.17 2wm1A1 ARG 61 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.17 2wm1A1 GLU 62 H -0.01 0.49 -0.04 -0.55 8.60 8.49 2wm1A1 GLU 62 HA 0.01 0.01 0.53 -0.75 4.29 4.08 2wm1A1 GLU 62 HB2 0.09 0.08 0.14 -0.04 2.09 2.35 2wm1A1 GLU 62 HB3 0.11 -0.02 0.06 -0.04 1.99 2.11 2wm1A1 GLU 62 HG2 0.04 -0.04 0.03 -0.04 2.34 2.33 2wm1A1 GLU 62 HG3 0.03 0.17 0.12 -0.04 2.34 2.62 2wm1A1 MET 63 H -0.10 0.72 -0.08 -0.55 8.47 8.46 2wm1A1 MET 63 HA -0.12 -0.02 0.53 -0.75 4.52 4.15 2wm1A1 MET 63 HB2 -0.14 0.08 0.12 -0.04 2.15 2.17 2wm1A1 MET 63 HB3 -0.14 0.28 -0.00 -0.04 2.03 2.13 2wm1A1 MET 63 HG2 -0.25 -0.10 -0.09 -0.04 2.63 2.14 2wm1A1 MET 63 HG3 -0.25 0.08 -0.02 -0.04 2.56 2.33 2wm1A1 MET 63 HE3 0.20 -0.03 -0.26 -0.04 2.10 1.97 2wm1A1 ASP 64 H -0.06 0.54 -0.15 -0.55 8.40 8.18 2wm1A1 ASP 64 HA -0.05 0.06 0.44 -0.75 4.63 4.33 2wm1A1 ASP 64 HB2 -0.03 0.10 0.23 -0.04 2.71 2.97 2wm1A1 ASP 64 HB3 -0.02 -0.08 0.03 -0.04 2.70 2.58 2wm1A1 GLN 65 H -0.02 0.52 -0.07 -0.55 8.47 8.36 2wm1A1 GLN 65 HA -0.01 -0.03 0.37 -0.75 4.36 3.94 2wm1A1 GLN 65 HB2 0.00 0.14 0.14 -0.04 2.15 2.39 2wm1A1 GLN 65 HB3 0.00 -0.08 0.06 -0.04 2.02 1.97 2wm1A1 GLN 65 HG2 -0.00 -0.08 0.06 -0.04 2.40 2.34 2wm1A1 GLN 65 HG3 -0.01 0.35 0.14 -0.04 2.39 2.83 2wm1A1 GLN 65 HE21 0.00 -0.07 -0.02 -0.04 6.97 6.85 2wm1A1 GLN 65 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.63 2wm1A1 LYS 66 H -0.03 0.25 -0.65 -0.55 8.42 7.44 2wm1A1 LYS 66 HA -0.00 0.09 0.68 -0.75 4.32 4.34 2wm1A1 LYS 66 HB2 -0.03 0.05 0.09 -0.04 1.87 1.95 2wm1A1 LYS 66 HB3 -0.00 -0.06 0.11 -0.04 1.79 1.80 2wm1A1 LYS 66 HG2 0.02 0.00 -0.04 -0.04 1.46 1.39 2wm1A1 LYS 66 HG3 0.03 -0.04 0.04 -0.04 1.46 1.45 2wm1A1 LYS 66 HD2 0.03 -0.01 0.14 -0.04 1.69 1.81 2wm1A1 LYS 66 HD3 0.01 0.07 0.05 -0.04 1.68 1.77 2wm1A1 LYS 66 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 2wm1A1 LYS 66 HE3 0.02 -0.03 -0.11 -0.04 2.99 2.83 2wm1A1 GLY 67 H -0.03 0.37 -0.11 -0.55 8.43 8.12 2wm1A1 GLY 67 HA2 -0.03 -0.01 0.28 -0.51 4.01 3.74 2wm1A1 GLY 67 HA3 -0.02 0.04 0.43 -0.51 4.01 3.95 2wm1A1 VAL 68 H -0.06 0.51 -0.03 -0.55 8.24 8.11 2wm1A1 VAL 68 HA -0.05 0.17 0.64 -0.75 4.13 4.13 2wm1A1 VAL 68 HB -0.11 -0.08 0.02 -0.04 2.12 1.91 2wm1A1 VAL 68 HG13 -0.10 -0.02 -0.40 -0.04 0.97 0.41 2wm1A1 VAL 68 HG23 -0.06 -0.02 -0.22 -0.04 0.95 0.61 2wm1A1 THR 69 H -0.06 0.57 0.24 -0.55 8.28 8.48 2wm1A1 THR 69 HA -0.08 0.03 0.38 -0.75 4.39 3.96 2wm1A1 THR 69 HB -0.05 0.00 0.12 -0.04 4.32 4.36 2wm1A1 THR 69 HG23 -0.05 -0.01 -0.04 -0.04 1.22 1.08 2wm1A1 VAL 70 H -0.06 0.28 0.24 -0.55 8.24 8.15 2wm1A1 VAL 70 HA -0.14 0.52 1.11 -0.75 4.13 4.86 2wm1A1 VAL 70 HB -0.05 0.08 -0.32 -0.04 2.12 1.78 2wm1A1 VAL 70 HG13 -0.05 0.06 -0.27 -0.04 0.97 0.66 2wm1A1 VAL 70 HG23 -0.03 -0.06 -0.25 -0.04 0.95 0.57 2wm1A1 GLN 71 H -0.01 0.63 0.26 -0.55 8.47 8.80 2wm1A1 GLN 71 HA -0.02 0.12 0.93 -0.75 4.36 4.64 2wm1A1 GLN 71 HB2 0.32 0.00 0.02 -0.04 2.15 2.45 2wm1A1 GLN 71 HB3 0.03 0.02 -0.18 -0.04 2.02 1.85 2wm1A1 GLN 71 HG2 -0.11 -0.04 -0.07 -0.04 2.40 2.13 2wm1A1 GLN 71 HG3 -0.05 0.06 -0.17 -0.04 2.39 2.19 2wm1A1 GLN 71 HE21 -1.43 -0.04 -0.09 -0.04 6.97 5.36 2wm1A1 GLN 71 HE22 -0.59 -0.01 -0.10 -0.04 7.69 6.96 2wm1A1 ALA 72 H -0.05 0.50 0.08 -0.55 8.40 8.39 2wm1A1 ALA 72 HA -0.03 0.16 0.81 -0.75 4.34 4.52 2wm1A1 ALA 72 HB3 -0.11 -0.00 -0.04 -0.04 1.41 1.21 2wm1A1 LEU 73 H -0.09 0.78 0.29 -0.55 8.37 8.80 2wm1A1 LEU 73 HA -0.08 0.13 0.56 -0.75 4.35 4.21 2wm1A1 LEU 73 HB2 -0.17 -0.03 0.06 -0.04 1.64 1.47 2wm1A1 LEU 73 HB3 -0.14 -0.04 -0.13 -0.04 1.64 1.29 2wm1A1 LEU 73 HG -0.15 0.15 -0.05 -0.04 1.64 1.56 2wm1A1 LEU 73 HD13 -0.73 -0.01 -0.14 -0.04 0.93 0.01 2wm1A1 LEU 73 HD23 -0.24 -0.01 -0.28 -0.04 0.89 0.31 2wm1A1 SER 74 H -0.01 0.52 0.37 -0.55 8.46 8.79 2wm1A1 SER 74 HA 0.01 0.28 0.84 -0.75 4.49 4.86 2wm1A1 SER 74 HB2 0.17 -0.07 0.12 -0.04 3.95 4.14 2wm1A1 SER 74 HB3 0.07 0.01 -0.06 -0.04 3.93 3.90 2wm1A1 THR 75 H 0.10 0.14 0.11 -0.55 8.28 8.09 2wm1A1 THR 75 HA 0.08 0.38 0.59 -0.75 4.39 4.69 2wm1A1 THR 75 HB 0.04 0.02 0.09 -0.04 4.32 4.43 2wm1A1 THR 75 HG23 0.04 -0.00 -0.24 -0.04 1.22 0.98 2wm1A1 VAL 76 H 0.06 0.17 0.13 -0.55 8.24 8.05 2wm1A1 VAL 76 HA -0.14 0.19 0.64 -0.75 4.13 4.06 2wm1A1 VAL 76 HB 0.10 -0.07 0.08 -0.04 2.12 2.19 2wm1A1 VAL 76 HG13 0.14 -0.06 -0.07 -0.04 0.97 0.94 2wm1A1 VAL 76 HG23 0.30 0.05 -0.09 -0.04 0.95 1.16 2wm1A1 PRO 77 HA -1.71 0.12 0.19 -0.51 4.44 2.52 2wm1A1 PRO 77 HB2 -0.18 -0.05 0.03 -0.04 2.28 2.03 2wm1A1 PRO 77 HB3 -0.64 0.06 0.01 -0.04 2.02 1.41 2wm1A1 PRO 77 HG2 -0.71 0.07 0.04 -0.04 2.03 1.39 2wm1A1 PRO 77 HG3 -0.73 0.13 0.00 -0.04 2.03 1.40 2wm1A1 PRO 77 HD2 -0.29 0.04 0.16 -0.04 3.68 3.55 2wm1A1 PRO 77 HD3 -0.70 0.32 0.26 -0.04 3.65 3.49 2wm1A1 VAL 78 H -0.06 0.14 -0.36 -0.55 8.24 7.41 2wm1A1 VAL 78 HA 0.24 0.02 0.40 -0.75 4.13 4.04 2wm1A1 VAL 78 HB 0.15 -0.00 0.03 -0.04 2.12 2.26 2wm1A1 VAL 78 HG13 0.29 0.01 -0.23 -0.04 0.97 1.00 2wm1A1 VAL 78 HG23 -0.04 0.00 0.01 -0.04 0.95 0.88 2wm1A1 MET 79 H -0.11 0.56 -0.30 -0.55 8.47 8.07 2wm1A1 MET 79 HA 0.09 0.04 0.58 -0.75 4.52 4.48 2wm1A1 MET 79 HB2 -0.10 0.14 -0.00 -0.04 2.15 2.15 2wm1A1 MET 79 HB3 -0.09 -0.01 0.06 -0.04 2.03 1.95 2wm1A1 MET 79 HG2 0.01 -0.05 0.01 -0.04 2.63 2.55 2wm1A1 MET 79 HG3 -0.13 0.00 0.04 -0.04 2.56 2.43 2wm1A1 MET 79 HE3 -0.69 0.01 0.01 -0.04 2.10 1.38 2wm1A1 PHE 80 H -0.44 0.57 -0.31 -0.55 8.34 7.61 2wm1A1 PHE 80 HA -0.47 0.06 0.26 -0.75 4.62 3.71 2wm1A1 PHE 80 HB2 -1.95 -0.04 0.12 -0.04 3.15 1.24 2wm1A1 PHE 80 HB3 -2.44 -0.10 -0.01 -0.04 3.06 0.47 2wm1A1 PHE 80 HD2 -1.77 -0.05 -0.01 -0.04 7.28 5.41 2wm1A1 PHE 80 HE2 -0.30 0.07 -0.14 -0.04 7.38 6.98 2wm1A1 PHE 80 HZ -0.13 0.08 -0.29 -0.04 7.32 6.93 2wm1A1 SER 81 H 0.07 0.14 -0.20 -0.55 8.46 7.93 2wm1A1 SER 81 HA -0.11 -0.02 0.27 -0.75 4.49 3.87 2wm1A1 SER 81 HB2 -0.07 0.16 -0.03 -0.04 3.95 3.97 2wm1A1 SER 81 HB3 -0.63 -0.11 0.10 -0.04 3.93 3.25 2wm1A1 TYR 82 H 0.10 0.09 -0.11 -0.55 8.29 7.81 2wm1A1 TYR 82 HA -0.12 0.10 0.35 -0.75 4.56 4.14 2wm1A1 TYR 82 HB2 0.37 -0.03 0.03 -0.04 3.06 3.39 2wm1A1 TYR 82 HB3 0.05 -0.00 0.02 -0.04 2.98 3.00 2wm1A1 TYR 82 HD2 0.08 0.04 0.02 -0.04 7.15 7.24 2wm1A1 TYR 82 HE2 -0.51 0.20 0.13 -0.04 6.85 6.63 2wm1A1 TRP 83 H 0.01 -0.02 -0.36 -0.55 7.97 7.05 2wm1A1 TRP 83 HA -0.00 0.09 0.44 -0.75 4.62 4.40 2wm1A1 TRP 83 HB2 -0.07 0.03 0.04 -0.04 3.23 3.18 2wm1A1 TRP 83 HB3 -0.00 -0.04 0.04 -0.04 3.23 3.18 2wm1A1 TRP 83 HD1 0.09 -0.08 0.01 -0.04 7.22 7.20 2wm1A1 TRP 83 HE1 -0.14 0.05 0.01 -0.04 10.20 10.08 2wm1A1 TRP 83 HE3 -0.15 0.01 -0.34 -0.04 7.59 7.06 2wm1A1 TRP 83 HZ2 -1.02 0.00 -0.28 -0.04 7.44 6.10 2wm1A1 TRP 83 HZ3 -0.04 0.00 -0.10 -0.04 7.13 6.95 2wm1A1 TRP 83 HH2 -1.28 0.06 -0.19 -0.04 7.19 5.74 2wm1A1 ALA 84 H -0.85 0.30 -0.41 -0.55 8.40 6.89 2wm1A1 ALA 84 HA -0.47 0.10 0.25 -0.75 4.34 3.47 2wm1A1 ALA 84 HB3 -1.13 -0.02 0.04 -0.04 1.41 0.26 2wm1A1 LYS 85 H 0.05 0.08 0.12 -0.55 8.42 8.11 2wm1A1 LYS 85 HA -0.05 0.21 0.64 -0.75 4.32 4.36 2wm1A1 LYS 85 HB2 0.09 -0.08 0.15 -0.04 1.87 1.99 2wm1A1 LYS 85 HB3 0.01 -0.02 0.11 -0.04 1.79 1.85 2wm1A1 LYS 85 HG2 -0.04 0.06 0.08 -0.04 1.46 1.51 2wm1A1 LYS 85 HG3 -0.10 -0.01 0.08 -0.04 1.46 1.39 2wm1A1 LYS 85 HD2 0.26 0.04 0.05 -0.04 1.69 2.00 2wm1A1 LYS 85 HD3 0.08 -0.02 0.05 -0.04 1.68 1.75 2wm1A1 LYS 85 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 2wm1A1 LYS 85 HE3 -0.17 0.00 0.02 -0.04 2.99 2.79 2wm1A1 PRO 86 HA -0.06 0.10 0.31 -0.51 4.44 4.29 2wm1A1 PRO 86 HB2 -0.02 -0.01 0.08 -0.04 2.28 2.28 2wm1A1 PRO 86 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 2wm1A1 PRO 86 HG2 -0.02 0.05 0.09 -0.04 2.03 2.10 2wm1A1 PRO 86 HG3 -0.04 0.13 0.02 -0.04 2.03 2.10 2wm1A1 PRO 86 HD2 -0.03 0.06 0.23 -0.04 3.68 3.91 2wm1A1 PRO 86 HD3 -0.05 0.28 0.26 -0.04 3.65 4.10 2wm1A1 GLU 87 H -0.03 0.14 -0.14 -0.55 8.60 8.03 2wm1A1 GLU 87 HA -0.03 0.12 0.49 -0.75 4.29 4.13 2wm1A1 GLU 87 HB2 -0.01 0.01 0.03 -0.04 2.09 2.08 2wm1A1 GLU 87 HB3 -0.00 0.06 0.04 -0.04 1.99 2.04 2wm1A1 GLU 87 HG2 -0.01 -0.07 0.03 -0.04 2.34 2.26 2wm1A1 GLU 87 HG3 0.01 0.06 0.03 -0.04 2.34 2.39 2wm1A1 ASP 88 H -0.11 0.11 -0.24 -0.55 8.40 7.62 2wm1A1 ASP 88 HA -0.52 0.10 0.53 -0.75 4.63 3.99 2wm1A1 ASP 88 HB2 -0.17 0.05 0.09 -0.04 2.71 2.63 2wm1A1 ASP 88 HB3 -1.67 0.02 0.01 -0.04 2.70 1.03 2wm1A1 THR 89 H -0.11 0.52 -0.10 -0.55 8.28 8.04 2wm1A1 THR 89 HA 0.03 0.05 0.47 -0.75 4.39 4.19 2wm1A1 THR 89 HB -0.06 0.03 0.06 -0.04 4.32 4.30 2wm1A1 THR 89 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.04 2wm1A1 LEU 90 H -0.05 0.41 -0.27 -0.55 8.37 7.91 2wm1A1 LEU 90 HA -0.01 0.04 0.41 -0.75 4.35 4.04 2wm1A1 LEU 90 HB2 -0.02 -0.01 0.13 -0.04 1.64 1.70 2wm1A1 LEU 90 HB3 -0.02 0.04 0.21 -0.04 1.64 1.82 2wm1A1 LEU 90 HG -0.01 0.02 -0.31 -0.04 1.64 1.30 2wm1A1 LEU 90 HD13 -0.01 0.00 0.04 -0.04 0.93 0.92 2wm1A1 LEU 90 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2wm1A1 ASN 91 H -0.04 0.50 -0.18 -0.55 8.53 8.27 2wm1A1 ASN 91 HA 0.03 0.00 0.47 -0.75 4.76 4.51 2wm1A1 ASN 91 HB2 0.06 0.05 0.17 -0.04 2.88 3.12 2wm1A1 ASN 91 HB3 0.09 0.07 0.23 -0.04 2.79 3.14 2wm1A1 ASN 91 HD21 0.05 -0.01 0.01 -0.04 7.03 7.03 2wm1A1 ASN 91 HD22 0.06 0.00 0.04 -0.04 7.74 7.81 2wm1A1 LEU 92 H 0.02 0.56 -0.06 -0.55 8.37 8.34 2wm1A1 LEU 92 HA 0.03 -0.02 0.55 -0.75 4.35 4.15 2wm1A1 LEU 92 HB2 0.06 -0.04 0.11 -0.04 1.64 1.73 2wm1A1 LEU 92 HB3 0.06 0.15 0.12 -0.04 1.64 1.93 2wm1A1 LEU 92 HG -0.02 0.03 -0.24 -0.04 1.64 1.36 2wm1A1 LEU 92 HD13 -0.20 -0.03 0.07 -0.04 0.93 0.72 2wm1A1 LEU 92 HD23 0.20 -0.00 0.00 -0.04 0.89 1.05 2wm1A1 CYS 93 H 0.01 0.70 -0.13 -0.55 8.50 8.53 2wm1A1 CYS 93 HA 0.02 -0.03 0.52 -0.75 4.58 4.33 2wm1A1 CYS 93 HB2 0.01 0.11 0.20 -0.04 2.97 3.25 2wm1A1 CYS 93 HB3 0.02 0.06 -0.04 -0.04 2.97 2.97 2wm1A1 GLN 94 H 0.01 0.64 -0.07 -0.55 8.47 8.51 2wm1A1 GLN 94 HA 0.01 0.03 0.55 -0.75 4.36 4.18 2wm1A1 GLN 94 HB2 0.01 0.12 0.18 -0.04 2.15 2.42 2wm1A1 GLN 94 HB3 0.00 -0.05 0.07 -0.04 2.02 1.99 2wm1A1 GLN 94 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.36 2wm1A1 GLN 94 HG3 0.00 0.23 0.09 -0.04 2.39 2.67 2wm1A1 GLN 94 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.85 2wm1A1 GLN 94 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.62 2wm1A1 LEU 95 H 0.01 0.43 -0.16 -0.55 8.37 8.10 2wm1A1 LEU 95 HA 0.02 0.01 0.42 -0.75 4.35 4.04 2wm1A1 LEU 95 HB2 0.01 0.02 0.16 -0.04 1.64 1.79 2wm1A1 LEU 95 HB3 -0.02 0.12 0.25 -0.04 1.64 1.95 2wm1A1 LEU 95 HG 0.03 -0.03 0.08 -0.04 1.64 1.68 2wm1A1 LEU 95 HD13 0.03 -0.02 0.05 -0.04 0.93 0.95 2wm1A1 LEU 95 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.70 2wm1A1 LEU 96 H -0.01 0.59 -0.02 -0.55 8.37 8.37 2wm1A1 LEU 96 HA -0.01 -0.01 0.41 -0.75 4.35 4.00 2wm1A1 LEU 96 HB2 0.01 0.05 0.14 -0.04 1.64 1.80 2wm1A1 LEU 96 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.61 2wm1A1 LEU 96 HG -0.10 0.34 0.15 -0.04 1.64 1.99 2wm1A1 LEU 96 HD13 -0.08 -0.02 -0.04 -0.04 0.93 0.74 2wm1A1 LEU 96 HD23 -0.29 -0.03 0.02 -0.04 0.89 0.54 2wm1A1 ASN 97 H 0.06 0.71 -0.04 -0.55 8.53 8.70 2wm1A1 ASN 97 HA 0.25 0.00 0.51 -0.75 4.76 4.77 2wm1A1 ASN 97 HB2 0.04 0.08 0.20 -0.04 2.88 3.17 2wm1A1 ASN 97 HB3 0.07 -0.02 0.06 -0.04 2.79 2.85 2wm1A1 ASN 97 HD21 0.07 0.38 0.19 -0.04 7.03 7.63 2wm1A1 ASN 97 HD22 0.04 -0.04 -0.01 -0.04 7.74 7.69 2wm1A1 ASN 98 H 0.04 0.66 -0.05 -0.55 8.53 8.63 2wm1A1 ASN 98 HA 0.03 0.04 0.53 -0.75 4.76 4.60 2wm1A1 ASN 98 HB2 0.03 0.13 0.20 -0.04 2.88 3.20 2wm1A1 ASN 98 HB3 0.03 -0.07 0.04 -0.04 2.79 2.75 2wm1A1 ASN 98 HD21 -0.01 -0.06 -0.01 -0.04 7.03 6.92 2wm1A1 ASN 98 HD22 0.01 -0.05 -0.03 -0.04 7.74 7.63 2wm1A1 ASP 99 H 0.06 0.56 -0.14 -0.55 8.40 8.34 2wm1A1 ASP 99 HA 0.07 -0.03 0.40 -0.75 4.63 4.31 2wm1A1 ASP 99 HB2 0.07 0.01 0.15 -0.04 2.71 2.89 2wm1A1 ASP 99 HB3 0.06 0.15 0.18 -0.04 2.70 3.06 2wm1A1 LEU 100 H 0.12 0.50 -0.22 -0.55 8.37 8.22 2wm1A1 LEU 100 HA 0.03 -0.02 0.28 -0.75 4.35 3.89 2wm1A1 LEU 100 HB2 0.10 0.18 0.15 -0.04 1.64 2.03 2wm1A1 LEU 100 HB3 0.23 0.08 0.03 -0.04 1.64 1.94 2wm1A1 LEU 100 HG -0.17 -0.02 -0.10 -0.04 1.64 1.32 2wm1A1 LEU 100 HD13 -0.04 -0.03 -0.23 -0.04 0.93 0.59 2wm1A1 LEU 100 HD23 -0.15 0.01 -0.11 -0.04 0.89 0.60 2wm1A1 ALA 101 H 0.27 0.64 -0.08 -0.55 8.40 8.68 2wm1A1 ALA 101 HA 0.37 0.05 0.45 -0.75 4.34 4.45 2wm1A1 ALA 101 HB3 0.06 0.01 0.13 -0.04 1.41 1.57 2wm1A1 SER 102 H 0.10 0.61 -0.15 -0.55 8.46 8.48 2wm1A1 SER 102 HA 0.07 -0.00 0.45 -0.75 4.49 4.25 2wm1A1 SER 102 HB2 0.08 0.19 0.20 -0.04 3.95 4.38 2wm1A1 SER 102 HB3 0.07 -0.10 -0.01 -0.04 3.93 3.85 2wm1A1 THR 103 H 0.09 0.53 -0.10 -0.55 8.28 8.25 2wm1A1 THR 103 HA 0.16 -0.06 0.44 -0.75 4.39 4.18 2wm1A1 THR 103 HB -0.01 0.18 0.10 -0.04 4.32 4.54 2wm1A1 THR 103 HG23 -0.15 -0.03 -0.13 -0.04 1.22 0.87 2wm1A1 VAL 104 H 0.12 0.52 -0.22 -0.55 8.24 8.11 2wm1A1 VAL 104 HA 0.27 -0.00 0.27 -0.75 4.13 3.92 2wm1A1 VAL 104 HB 0.18 0.12 0.12 -0.04 2.12 2.50 2wm1A1 VAL 104 HG13 0.15 0.03 -0.17 -0.04 0.97 0.94 2wm1A1 VAL 104 HG23 0.07 0.00 -0.22 -0.04 0.95 0.76 2wm1A1 VAL 105 H 0.12 0.58 -0.09 -0.55 8.24 8.30 2wm1A1 VAL 105 HA 0.07 0.03 0.44 -0.75 4.13 3.91 2wm1A1 VAL 105 HB 0.06 0.09 0.16 -0.04 2.12 2.39 2wm1A1 VAL 105 HG13 0.02 -0.04 -0.05 -0.04 0.97 0.86 2wm1A1 VAL 105 HG23 0.06 0.08 0.06 -0.04 0.95 1.11 2wm1A1 SER 106 H 0.10 0.41 -0.26 -0.55 8.46 8.17 2wm1A1 SER 106 HA -0.11 -0.00 0.49 -0.75 4.49 4.12 2wm1A1 SER 106 HB2 0.20 0.13 0.11 -0.04 3.95 4.35 2wm1A1 SER 106 HB3 -0.25 -0.13 0.10 -0.04 3.93 3.60 2wm1A1 TYR 107 H 0.24 0.42 -0.42 -0.55 8.29 7.98 2wm1A1 TYR 107 HA 0.02 0.10 0.79 -0.75 4.56 4.72 2wm1A1 TYR 107 HB2 0.25 0.05 0.11 -0.04 3.06 3.42 2wm1A1 TYR 107 HB3 -0.14 -0.09 0.16 -0.04 2.98 2.87 2wm1A1 TYR 107 HD2 0.12 0.10 -0.06 -0.04 7.15 7.27 2wm1A1 TYR 107 HE2 0.08 -0.06 -0.04 -0.04 6.85 6.79 2wm1A1 PRO 108 HA 0.10 0.21 0.21 -0.51 4.44 4.45 2wm1A1 PRO 108 HB2 0.03 -0.03 0.08 -0.04 2.28 2.32 2wm1A1 PRO 108 HB3 0.05 0.07 0.13 -0.04 2.02 2.24 2wm1A1 PRO 108 HG2 0.01 -0.06 0.01 -0.04 2.03 1.95 2wm1A1 PRO 108 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2wm1A1 PRO 108 HD2 -0.00 -0.02 0.04 -0.04 3.68 3.65 2wm1A1 PRO 108 HD3 0.00 0.38 -0.16 -0.04 3.65 3.84 2wm1A1 ARG 109 H 0.01 0.02 -0.43 -0.55 8.46 7.51 2wm1A1 ARG 109 HA -0.01 0.33 1.17 -0.75 4.34 5.07 2wm1A1 ARG 109 HB2 -0.03 0.00 0.16 -0.04 1.90 1.99 2wm1A1 ARG 109 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.71 2wm1A1 ARG 109 HG2 -0.02 -0.02 -0.04 -0.04 1.67 1.56 2wm1A1 ARG 109 HG3 -0.03 0.01 -0.05 -0.04 1.67 1.56 2wm1A1 ARG 109 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2wm1A1 ARG 109 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.14 2wm1A1 ARG 110 H -0.11 0.50 0.07 -0.55 8.46 8.37 2wm1A1 ARG 110 HA -0.23 0.43 1.01 -0.75 4.34 4.79 2wm1A1 ARG 110 HB2 -0.81 0.02 0.09 -0.04 1.90 1.16 2wm1A1 ARG 110 HB3 -0.73 -0.04 0.12 -0.04 1.80 1.11 2wm1A1 ARG 110 HG2 -0.11 -0.11 -0.06 -0.04 1.67 1.34 2wm1A1 ARG 110 HG3 -0.23 -0.08 0.02 -0.04 1.67 1.33 2wm1A1 ARG 110 HD2 -0.13 0.17 -0.26 -0.04 3.22 2.96 2wm1A1 ARG 110 HD3 -0.09 -0.12 -0.06 -0.04 3.22 2.91 2wm1A1 PHE 111 H -0.03 0.31 0.13 -0.55 8.34 8.20 2wm1A1 PHE 111 HA -0.04 0.29 1.04 -0.75 4.62 5.16 2wm1A1 PHE 111 HB2 0.04 0.01 -0.03 -0.04 3.15 3.12 2wm1A1 PHE 111 HB3 -0.02 0.03 -0.01 -0.04 3.06 3.01 2wm1A1 PHE 111 HD2 0.02 0.13 -0.02 -0.04 7.28 7.37 2wm1A1 PHE 111 HE2 -0.26 -0.06 -0.10 -0.04 7.38 6.92 2wm1A1 PHE 111 HZ -0.22 -0.07 -0.06 -0.04 7.32 6.93 2wm1A1 VAL 112 H 0.10 0.46 0.30 -0.55 8.24 8.55 2wm1A1 VAL 112 HA 0.05 0.19 0.41 -0.75 4.13 4.03 2wm1A1 VAL 112 HB -0.01 0.04 0.13 -0.04 2.12 2.24 2wm1A1 VAL 112 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 2wm1A1 VAL 112 HG23 -0.04 -0.02 -0.23 -0.04 0.95 0.63 2wm1A1 GLY 113 H -0.16 0.26 0.16 -0.55 8.43 8.15 2wm1A1 GLY 113 HA2 -0.38 0.20 0.84 -0.51 4.01 4.16 2wm1A1 GLY 113 HA3 -1.05 0.01 0.20 -0.51 4.01 2.65 2wm1A1 LEU 114 H -0.31 0.77 0.27 -0.55 8.37 8.55 2wm1A1 LEU 114 HA -0.11 0.37 0.64 -0.75 4.35 4.49 2wm1A1 LEU 114 HB2 -0.03 -0.02 0.01 -0.04 1.64 1.56 2wm1A1 LEU 114 HB3 0.04 -0.12 -0.24 -0.04 1.64 1.28 2wm1A1 LEU 114 HG -0.12 -0.03 -0.41 -0.04 1.64 1.04 2wm1A1 LEU 114 HD13 -0.10 -0.01 -0.20 -0.04 0.93 0.57 2wm1A1 LEU 114 HD23 -0.05 0.06 -0.28 -0.04 0.89 0.58 2wm1A1 GLY 115 H 0.13 0.44 0.28 -0.55 8.43 8.73 2wm1A1 GLY 115 HA2 0.15 0.08 0.41 -0.51 4.01 4.14 2wm1A1 GLY 115 HA3 0.31 0.05 0.35 -0.51 4.01 4.22 2wm1A1 THR 116 H 0.11 0.18 0.21 -0.55 8.28 8.24 2wm1A1 THR 116 HA 0.05 0.30 0.92 -0.75 4.39 4.90 2wm1A1 THR 116 HB 0.12 -0.02 -0.04 -0.04 4.32 4.34 2wm1A1 THR 116 HG23 0.05 -0.01 -0.02 -0.04 1.22 1.20 2wm1A1 LEU 117 H -0.01 0.22 0.18 -0.55 8.37 8.22 2wm1A1 LEU 117 HA 0.01 0.24 0.86 -0.75 4.35 4.70 2wm1A1 LEU 117 HB2 -0.06 -0.05 -0.06 -0.04 1.64 1.43 2wm1A1 LEU 117 HB3 -0.04 -0.02 -0.07 -0.04 1.64 1.47 2wm1A1 LEU 117 HG 0.00 -0.04 -0.44 -0.04 1.64 1.12 2wm1A1 LEU 117 HD13 -0.04 0.02 -0.17 -0.04 0.93 0.71 2wm1A1 LEU 117 HD23 0.00 0.08 -0.23 -0.04 0.89 0.70 2wm1A1 PRO 118 HA 0.05 0.15 0.56 -0.51 4.44 4.68 2wm1A1 PRO 118 HB2 -0.02 -0.04 0.17 -0.04 2.28 2.35 2wm1A1 PRO 118 HB3 -0.01 0.03 -0.06 -0.04 2.02 1.95 2wm1A1 PRO 118 HG2 -0.02 -0.06 -0.21 -0.04 2.03 1.69 2wm1A1 PRO 118 HG3 -0.01 0.05 -0.02 -0.04 2.03 2.00 2wm1A1 PRO 118 HD2 -0.02 0.09 0.05 -0.04 3.68 3.76 2wm1A1 PRO 118 HD3 -0.00 0.22 0.11 -0.04 3.65 3.94 2wm1A1 MET 119 H -0.17 0.46 -0.07 -0.55 8.47 8.14 2wm1A1 MET 119 HA -0.15 0.07 0.09 -0.75 4.52 3.78 2wm1A1 MET 119 HB2 -1.27 -0.04 -0.01 -0.04 2.15 0.79 2wm1A1 MET 119 HB3 -0.40 0.04 -0.06 -0.04 2.03 1.56 2wm1A1 MET 119 HG2 -0.22 0.11 -0.06 -0.04 2.63 2.41 2wm1A1 MET 119 HG3 -0.44 -0.02 -0.00 -0.04 2.56 2.05 2wm1A1 MET 119 HE3 -0.18 0.01 -0.09 -0.04 2.10 1.80 2wm1A1 GLN 120 H -0.17 0.07 -0.32 -0.55 8.47 7.50 2wm1A1 GLN 120 HA -0.13 0.11 0.59 -0.75 4.36 4.18 2wm1A1 GLN 120 HB2 -0.25 -0.02 0.11 -0.04 2.15 1.95 2wm1A1 GLN 120 HB3 -0.11 -0.02 0.11 -0.04 2.02 1.95 2wm1A1 GLN 120 HG2 -0.07 -0.07 -0.33 -0.04 2.40 1.89 2wm1A1 GLN 120 HG3 -0.10 0.11 -0.04 -0.04 2.39 2.32 2wm1A1 GLN 120 HE21 -0.12 -0.05 -0.18 -0.04 6.97 6.57 2wm1A1 GLN 120 HE22 -0.11 0.29 -0.36 -0.04 7.69 7.47 2wm1A1 ALA 121 H -0.02 0.53 -0.39 -0.55 8.40 7.97 2wm1A1 ALA 121 HA 0.09 0.25 0.84 -0.75 4.34 4.76 2wm1A1 ALA 121 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 2wm1A1 PRO 122 HA -0.05 0.07 0.25 -0.51 4.44 4.19 2wm1A1 PRO 122 HB2 -0.06 -0.02 0.08 -0.04 2.28 2.24 2wm1A1 PRO 122 HB3 -0.13 0.06 0.13 -0.04 2.02 2.04 2wm1A1 PRO 122 HG2 -0.09 0.10 0.09 -0.04 2.03 2.08 2wm1A1 PRO 122 HG3 -0.01 0.10 -0.02 -0.04 2.03 2.06 2wm1A1 PRO 122 HD2 0.10 0.05 0.16 -0.04 3.68 3.95 2wm1A1 PRO 122 HD3 0.27 0.32 -0.23 -0.04 3.65 3.96 2wm1A1 GLU 123 H -0.01 0.13 -0.15 -0.55 8.60 8.03 2wm1A1 GLU 123 HA -0.03 0.13 0.46 -0.75 4.29 4.10 2wm1A1 GLU 123 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 2wm1A1 GLU 123 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 2wm1A1 GLU 123 HG2 -0.01 -0.00 -0.12 -0.04 2.34 2.17 2wm1A1 GLU 123 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 2wm1A1 LEU 124 H -0.01 0.15 -0.14 -0.55 8.37 7.82 2wm1A1 LEU 124 HA -0.02 0.06 0.46 -0.75 4.35 4.10 2wm1A1 LEU 124 HB2 -0.02 0.21 0.14 -0.04 1.64 1.93 2wm1A1 LEU 124 HB3 -0.02 -0.02 0.07 -0.04 1.64 1.63 2wm1A1 LEU 124 HG -0.01 -0.05 0.04 -0.04 1.64 1.58 2wm1A1 LEU 124 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.77 2wm1A1 LEU 124 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 2wm1A1 ALA 125 H -0.03 0.42 -0.18 -0.55 8.40 8.06 2wm1A1 ALA 125 HA -0.03 -0.01 0.34 -0.75 4.34 3.88 2wm1A1 ALA 125 HB3 -0.07 0.06 -0.20 -0.04 1.41 1.16 2wm1A1 VAL 126 H -0.04 0.55 -0.16 -0.55 8.24 8.04 2wm1A1 VAL 126 HA -0.04 0.07 0.45 -0.75 4.13 3.85 2wm1A1 VAL 126 HB -0.03 0.11 0.15 -0.04 2.12 2.31 2wm1A1 VAL 126 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.75 2wm1A1 VAL 126 HG23 -0.06 0.02 -0.08 -0.04 0.95 0.80 2wm1A1 LYS 127 H -0.02 0.37 -0.22 -0.55 8.42 7.99 2wm1A1 LYS 127 HA -0.02 0.05 0.51 -0.75 4.32 4.11 2wm1A1 LYS 127 HB2 -0.02 0.07 0.20 -0.04 1.87 2.08 2wm1A1 LYS 127 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.73 2wm1A1 LYS 127 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.38 2wm1A1 LYS 127 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.43 2wm1A1 LYS 127 HD2 -0.02 0.00 0.04 -0.04 1.69 1.67 2wm1A1 LYS 127 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 2wm1A1 LYS 127 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2wm1A1 LYS 127 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 2wm1A1 GLU 128 H -0.02 0.50 -0.12 -0.55 8.60 8.42 2wm1A1 GLU 128 HA -0.02 0.02 0.50 -0.75 4.29 4.03 2wm1A1 GLU 128 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 2wm1A1 GLU 128 HB3 -0.01 0.04 0.14 -0.04 1.99 2.11 2wm1A1 GLU 128 HG2 0.01 0.02 0.03 -0.04 2.34 2.35 2wm1A1 GLU 128 HG3 0.00 0.03 -0.11 -0.04 2.34 2.22 2wm1A1 MET 129 H -0.02 0.56 -0.18 -0.55 8.47 8.27 2wm1A1 MET 129 HA -0.00 0.01 0.43 -0.75 4.52 4.21 2wm1A1 MET 129 HB2 -0.02 0.03 0.05 -0.04 2.15 2.16 2wm1A1 MET 129 HB3 -0.02 0.07 0.11 -0.04 2.03 2.15 2wm1A1 MET 129 HG2 -0.01 0.02 -0.31 -0.04 2.63 2.29 2wm1A1 MET 129 HG3 -0.00 -0.02 -0.11 -0.04 2.56 2.38 2wm1A1 MET 129 HE3 -0.03 0.02 -0.11 -0.04 2.10 1.93 2wm1A1 GLU 130 H -0.02 0.60 -0.09 -0.55 8.60 8.54 2wm1A1 GLU 130 HA -0.02 0.08 0.52 -0.75 4.29 4.11 2wm1A1 GLU 130 HB2 -0.02 0.08 0.17 -0.04 2.09 2.27 2wm1A1 GLU 130 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.91 2wm1A1 GLU 130 HG2 -0.02 0.01 0.05 -0.04 2.34 2.34 2wm1A1 GLU 130 HG3 -0.02 0.13 0.09 -0.04 2.34 2.49 2wm1A1 ARG 131 H -0.04 0.38 -0.30 -0.55 8.46 7.95 2wm1A1 ARG 131 HA -0.06 -0.01 0.51 -0.75 4.34 4.03 2wm1A1 ARG 131 HB2 -0.04 0.08 0.14 -0.04 1.90 2.03 2wm1A1 ARG 131 HB3 -0.05 0.15 0.17 -0.04 1.80 2.03 2wm1A1 ARG 131 HG2 -0.08 -0.03 -0.08 -0.04 1.67 1.43 2wm1A1 ARG 131 HG3 -0.05 -0.03 0.02 -0.04 1.67 1.58 2wm1A1 ARG 131 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.11 2wm1A1 ARG 131 HD3 -0.04 0.03 0.01 -0.04 3.22 3.18 2wm1A1 CYS 132 H -0.07 0.58 -0.01 -0.55 8.50 8.45 2wm1A1 CYS 132 HA -0.39 -0.05 0.42 -0.75 4.58 3.81 2wm1A1 CYS 132 HB2 -0.00 0.14 0.16 -0.04 2.97 3.23 2wm1A1 CYS 132 HB3 0.05 0.01 -0.04 -0.04 2.97 2.95 2wm1A1 VAL 133 H -0.05 0.49 -0.25 -0.55 8.24 7.88 2wm1A1 VAL 133 HA -0.01 0.26 0.58 -0.75 4.13 4.21 2wm1A1 VAL 133 HB -0.02 -0.06 0.13 -0.04 2.12 2.13 2wm1A1 VAL 133 HG13 -0.01 0.04 -0.12 -0.04 0.97 0.84 2wm1A1 VAL 133 HG23 0.01 0.04 -0.09 -0.04 0.95 0.86 2wm1A1 LYS 134 H -0.04 0.60 0.10 -0.55 8.42 8.52 2wm1A1 LYS 134 HA -0.03 0.10 0.50 -0.75 4.32 4.14 2wm1A1 LYS 134 HB2 -0.03 0.02 0.14 -0.04 1.87 1.95 2wm1A1 LYS 134 HB3 -0.03 -0.09 0.05 -0.04 1.79 1.69 2wm1A1 LYS 134 HG2 -0.02 0.01 0.08 -0.04 1.46 1.49 2wm1A1 LYS 134 HG3 -0.02 -0.07 0.07 -0.04 1.46 1.40 2wm1A1 LYS 134 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.57 2wm1A1 LYS 134 HD3 -0.02 0.00 0.04 -0.04 1.68 1.67 2wm1A1 LYS 134 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2wm1A1 LYS 134 HE3 -0.01 0.10 -0.02 -0.04 2.99 3.01 2wm1A1 GLU 135 H -0.08 0.46 0.01 -0.55 8.60 8.44 2wm1A1 GLU 135 HA -0.05 0.19 0.91 -0.75 4.29 4.58 2wm1A1 GLU 135 HB2 -0.09 0.03 0.04 -0.04 2.09 2.03 2wm1A1 GLU 135 HB3 -0.06 -0.07 0.06 -0.04 1.99 1.88 2wm1A1 GLU 135 HG2 -0.04 -0.01 -0.19 -0.04 2.34 2.05 2wm1A1 GLU 135 HG3 -0.06 -0.00 0.13 -0.04 2.34 2.37 2wm1A1 LEU 136 H -0.21 0.35 0.06 -0.55 8.37 8.02 2wm1A1 LEU 136 HA -0.17 0.09 0.66 -0.75 4.35 4.17 2wm1A1 LEU 136 HB2 -0.84 0.14 0.22 -0.04 1.64 1.12 2wm1A1 LEU 136 HB3 -0.93 -0.05 0.10 -0.04 1.64 0.72 2wm1A1 LEU 136 HG -0.25 0.02 -0.13 -0.04 1.64 1.24 2wm1A1 LEU 136 HD13 -0.34 -0.01 -0.12 -0.04 0.93 0.41 2wm1A1 LEU 136 HD23 -0.13 0.00 -0.10 -0.04 0.89 0.62 2wm1A1 GLY 137 H -0.12 0.13 -0.22 -0.55 8.43 7.67 2wm1A1 GLY 137 HA2 0.00 0.19 0.29 -0.51 4.01 3.99 2wm1A1 GLY 137 HA3 0.03 -0.01 0.37 -0.51 4.01 3.89 2wm1A1 PHE 138 H -0.06 0.35 -0.05 -0.55 8.34 8.03 2wm1A1 PHE 138 HA -0.00 0.05 0.65 -0.75 4.62 4.56 2wm1A1 PHE 138 HB2 -0.01 -0.10 -0.08 -0.04 3.15 2.92 2wm1A1 PHE 138 HB3 -0.01 0.17 0.09 -0.04 3.06 3.27 2wm1A1 PHE 138 HD2 0.01 0.01 -0.12 -0.04 7.28 7.14 2wm1A1 PHE 138 HE2 0.02 -0.05 -0.04 -0.04 7.38 7.26 2wm1A1 PHE 138 HZ 0.02 0.03 -0.01 -0.04 7.32 7.31 2wm1A1 PRO 139 HA -0.00 0.22 0.60 -0.51 4.44 4.74 2wm1A1 PRO 139 HB2 -0.09 0.03 0.13 -0.04 2.28 2.31 2wm1A1 PRO 139 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 2wm1A1 PRO 139 HG2 -0.05 -0.01 0.03 -0.04 2.03 1.96 2wm1A1 PRO 139 HG3 -0.03 -0.07 0.05 -0.04 2.03 1.95 2wm1A1 PRO 139 HD2 0.02 0.24 0.42 -0.04 3.68 4.32 2wm1A1 PRO 139 HD3 0.07 0.21 0.31 -0.04 3.65 4.20 2wm1A1 GLY 140 H 0.05 0.26 -0.05 -0.55 8.43 8.15 2wm1A1 GLY 140 HA2 -0.02 0.06 0.50 -0.51 4.01 4.04 2wm1A1 GLY 140 HA3 -0.07 0.04 0.30 -0.51 4.01 3.76 2wm1A1 VAL 141 H 0.04 0.77 0.30 -0.55 8.24 8.80 2wm1A1 VAL 141 HA 0.07 -0.05 0.80 -0.75 4.13 4.20 2wm1A1 VAL 141 HB 0.04 0.09 -0.12 -0.04 2.12 2.10 2wm1A1 VAL 141 HG13 0.08 -0.04 -0.26 -0.04 0.97 0.71 2wm1A1 VAL 141 HG23 0.02 -0.00 -0.15 -0.04 0.95 0.77 2wm1A1 GLN 142 H 0.10 0.59 0.13 -0.55 8.47 8.74 2wm1A1 GLN 142 HA 0.19 0.28 1.01 -0.75 4.36 5.09 2wm1A1 GLN 142 HB2 0.34 0.01 0.03 -0.04 2.15 2.49 2wm1A1 GLN 142 HB3 0.23 -0.01 0.11 -0.04 2.02 2.32 2wm1A1 GLN 142 HG2 0.38 -0.06 -0.32 -0.04 2.40 2.36 2wm1A1 GLN 142 HG3 0.30 0.08 -0.00 -0.04 2.39 2.72 2wm1A1 GLN 142 HE21 0.23 0.37 -0.10 -0.04 6.97 7.44 2wm1A1 GLN 142 HE22 0.36 -0.08 -0.10 -0.04 7.69 7.83 2wm1A1 ILE 143 H -0.02 0.63 0.30 -0.55 8.25 8.61 2wm1A1 ILE 143 HA -0.51 0.09 0.86 -0.75 4.18 3.87 2wm1A1 ILE 143 HB -0.19 -0.06 0.07 -0.04 1.89 1.67 2wm1A1 ILE 143 HG12 -0.04 0.04 -0.16 -0.04 1.49 1.28 2wm1A1 ILE 143 HG13 -0.06 0.01 -0.29 -0.04 1.21 0.83 2wm1A1 ILE 143 HG23 -0.09 -0.00 -0.28 -0.04 0.93 0.52 2wm1A1 ILE 143 HD13 -0.00 0.00 -0.15 -0.04 0.88 0.69 2wm1A1 GLY 144 H -0.49 0.07 0.12 -0.55 8.43 7.59 2wm1A1 GLY 144 HA2 0.12 0.36 0.69 -0.51 4.01 4.67 2wm1A1 GLY 144 HA3 -0.29 -0.02 0.35 -0.51 4.01 3.54 2wm1A1 THR 145 H 0.38 0.19 0.13 -0.55 8.28 8.43 2wm1A1 THR 145 HA 0.18 0.11 0.41 -0.75 4.39 4.34 2wm1A1 THR 145 HB 0.23 0.08 -0.02 -0.04 4.32 4.57 2wm1A1 THR 145 HG23 0.18 -0.00 -0.38 -0.04 1.22 0.98 2wm1A1 HIS 146 H 0.21 0.15 -0.15 -0.55 8.41 8.07 2wm1A1 HIS 146 HA 0.19 0.12 0.40 -0.75 4.63 4.59 2wm1A1 HIS 146 HB2 0.16 0.16 -0.06 -0.04 3.26 3.48 2wm1A1 HIS 146 HB3 0.15 -0.00 -0.15 -0.04 3.20 3.15 2wm1A1 HIS 146 HD2 0.13 0.17 -0.28 -0.04 6.97 6.95 2wm1A1 HIS 146 HE1 -0.23 0.26 0.01 -0.04 7.75 7.74 2wm1A1 VAL 147 H 0.31 0.92 0.02 -0.55 8.24 8.95 2wm1A1 VAL 147 HA 0.25 0.06 0.84 -0.75 4.13 4.52 2wm1A1 VAL 147 HB 0.23 0.01 0.05 -0.04 2.12 2.37 2wm1A1 VAL 147 HG13 -0.27 0.01 -0.30 -0.04 0.97 0.37 2wm1A1 VAL 147 HG23 -0.22 0.01 -0.32 -0.04 0.95 0.38 2wm1A1 ASN 148 H 0.34 0.11 -0.04 -0.55 8.53 8.40 2wm1A1 ASN 148 HA 0.13 0.03 0.26 -0.75 4.76 4.42 2wm1A1 ASN 148 HB2 -0.27 0.08 0.22 -0.04 2.88 2.88 2wm1A1 ASN 148 HB3 -0.08 0.01 0.15 -0.04 2.79 2.83 2wm1A1 ASN 148 HD21 -0.02 0.44 -0.10 -0.04 7.03 7.30 2wm1A1 ASN 148 HD22 -0.27 0.01 -0.08 -0.04 7.74 7.36 2wm1A1 GLU 149 H -0.19 0.13 0.19 -0.55 8.60 8.18 2wm1A1 GLU 149 HA 0.01 0.19 0.67 -0.75 4.29 4.40 2wm1A1 GLU 149 HB2 -0.04 -0.01 0.06 -0.04 2.09 2.07 2wm1A1 GLU 149 HB3 -0.10 -0.01 0.11 -0.04 1.99 1.95 2wm1A1 GLU 149 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 2wm1A1 GLU 149 HG3 0.10 0.01 -0.12 -0.04 2.34 2.30 2wm1A1 TRP 150 H -0.00 0.55 -0.16 -0.55 7.97 7.81 2wm1A1 TRP 150 HA 0.01 0.04 0.69 -0.75 4.62 4.61 2wm1A1 TRP 150 HB2 -0.00 0.02 0.14 -0.04 3.23 3.35 2wm1A1 TRP 150 HB3 -0.01 0.12 0.02 -0.04 3.23 3.32 2wm1A1 TRP 150 HD1 -0.02 0.03 -0.08 -0.04 7.22 7.12 2wm1A1 TRP 150 HE1 -0.04 -0.00 0.00 -0.04 10.20 10.12 2wm1A1 TRP 150 HE3 -0.11 0.01 -0.03 -0.04 7.59 7.42 2wm1A1 TRP 150 HZ2 -0.05 -0.02 0.03 -0.04 7.44 7.36 2wm1A1 TRP 150 HZ3 -0.12 0.14 -0.02 -0.04 7.13 7.09 2wm1A1 TRP 150 HH2 -0.07 0.03 0.03 -0.04 7.19 7.14 2wm1A1 ASP 151 H 0.19 0.14 0.16 -0.55 8.40 8.34 2wm1A1 ASP 151 HA 0.22 0.23 0.82 -0.75 4.63 5.15 2wm1A1 ASP 151 HB2 0.10 0.01 0.13 -0.04 2.71 2.90 2wm1A1 ASP 151 HB3 0.10 -0.06 0.14 -0.04 2.70 2.84 2wm1A1 LEU 152 H 0.12 0.25 0.10 -0.55 8.37 8.29 2wm1A1 LEU 152 HA 0.15 0.13 0.23 -0.75 4.35 4.10 2wm1A1 LEU 152 HB2 0.10 0.02 0.09 -0.04 1.64 1.80 2wm1A1 LEU 152 HB3 0.09 0.05 0.00 -0.04 1.64 1.74 2wm1A1 LEU 152 HG 0.17 0.01 -0.08 -0.04 1.64 1.70 2wm1A1 LEU 152 HD13 0.12 0.03 -0.31 -0.04 0.93 0.73 2wm1A1 LEU 152 HD23 0.10 0.04 -0.06 -0.04 0.89 0.92 2wm1A1 ASN 153 H 0.07 -0.03 -0.46 -0.55 8.53 7.56 2wm1A1 ASN 153 HA 0.12 0.20 0.58 -0.75 4.76 4.91 2wm1A1 ASN 153 HB2 0.06 0.03 0.10 -0.04 2.88 3.03 2wm1A1 ASN 153 HB3 0.04 0.19 0.11 -0.04 2.79 3.09 2wm1A1 ASN 153 HD21 0.02 -0.05 -0.08 -0.04 7.03 6.88 2wm1A1 ASN 153 HD22 0.01 0.07 -0.09 -0.04 7.74 7.69 2wm1A1 ALA 154 H 0.01 0.37 -0.30 -0.55 8.40 7.93 2wm1A1 ALA 154 HA -0.23 -0.01 0.22 -0.75 4.34 3.57 2wm1A1 ALA 154 HB3 -0.46 -0.02 0.09 -0.04 1.41 0.98 2wm1A1 GLN 155 H -0.45 0.17 0.22 -0.55 8.47 7.85 2wm1A1 GLN 155 HA -1.83 0.17 0.47 -0.75 4.36 2.42 2wm1A1 GLN 155 HB2 -0.40 -0.06 0.13 -0.04 2.15 1.78 2wm1A1 GLN 155 HB3 -0.49 0.00 0.05 -0.04 2.02 1.55 2wm1A1 GLN 155 HG2 -0.85 0.08 0.11 -0.04 2.40 1.71 2wm1A1 GLN 155 HG3 -0.40 0.04 0.14 -0.04 2.39 2.13 2wm1A1 GLN 155 HE21 -0.05 -0.02 0.04 -0.04 6.97 6.90 2wm1A1 GLN 155 HE22 -0.07 0.09 0.06 -0.04 7.69 7.72 2wm1A1 GLU 156 H -0.70 0.06 -0.28 -0.55 8.60 7.14 2wm1A1 GLU 156 HA -0.40 0.08 0.41 -0.75 4.29 3.63 2wm1A1 GLU 156 HB2 -1.85 0.02 -0.03 -0.04 2.09 0.19 2wm1A1 GLU 156 HB3 -0.79 0.01 0.08 -0.04 1.99 1.25 2wm1A1 GLU 156 HG2 -0.23 0.02 0.04 -0.04 2.34 2.13 2wm1A1 GLU 156 HG3 -0.31 0.02 0.03 -0.04 2.34 2.04 2wm1A1 LEU 157 H -0.52 0.57 -0.47 -0.55 8.37 7.39 2wm1A1 LEU 157 HA -0.38 0.09 0.73 -0.75 4.35 4.03 2wm1A1 LEU 157 HB2 -0.33 0.27 -0.02 -0.04 1.64 1.52 2wm1A1 LEU 157 HB3 -0.63 -0.06 0.04 -0.04 1.64 0.95 2wm1A1 LEU 157 HG -0.48 -0.10 -0.11 -0.04 1.64 0.90 2wm1A1 LEU 157 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.76 2wm1A1 LEU 157 HD23 -0.10 0.00 -0.06 -0.04 0.89 0.69 2wm1A1 PHE 158 H -0.11 0.38 -0.17 -0.55 8.34 7.88 2wm1A1 PHE 158 HA -0.26 0.04 0.34 -0.75 4.62 3.98 2wm1A1 PHE 158 HB2 -0.02 0.16 0.16 -0.04 3.15 3.40 2wm1A1 PHE 158 HB3 0.24 -0.03 0.01 -0.04 3.06 3.24 2wm1A1 PHE 158 HD2 0.06 -0.08 -0.07 -0.04 7.28 7.15 2wm1A1 PHE 158 HE2 0.10 0.04 -0.11 -0.04 7.38 7.37 2wm1A1 PHE 158 HZ 0.08 0.20 -0.01 -0.04 7.32 7.55 2wm1A1 PRO 159 HA 0.01 0.08 0.49 -0.51 4.44 4.50 2wm1A1 PRO 159 HB2 -0.09 0.02 -0.09 -0.04 2.28 2.08 2wm1A1 PRO 159 HB3 -0.03 0.01 0.02 -0.04 2.02 1.98 2wm1A1 PRO 159 HG2 -0.07 0.03 -0.00 -0.04 2.03 1.94 2wm1A1 PRO 159 HG3 -0.01 0.03 0.00 -0.04 2.03 2.01 2wm1A1 PRO 159 HD2 -0.16 0.21 -0.36 -0.04 3.68 3.33 2wm1A1 PRO 159 HD3 -0.04 0.18 -0.03 -0.04 3.65 3.72 2wm1A1 VAL 160 H -0.27 0.34 -0.31 -0.55 8.24 7.46 2wm1A1 VAL 160 HA -0.14 0.02 0.48 -0.75 4.13 3.74 2wm1A1 VAL 160 HB -0.51 0.19 0.09 -0.04 2.12 1.85 2wm1A1 VAL 160 HG13 -0.14 -0.01 -0.16 -0.04 0.97 0.62 2wm1A1 VAL 160 HG23 -0.19 -0.03 0.00 -0.04 0.95 0.70 2wm1A1 TYR 161 H -0.60 0.36 -0.09 -0.55 8.29 7.40 2wm1A1 TYR 161 HA -0.31 0.07 0.35 -0.75 4.56 3.92 2wm1A1 TYR 161 HB2 -1.65 0.06 0.04 -0.04 3.06 1.47 2wm1A1 TYR 161 HB3 -1.08 0.03 -0.01 -0.04 2.98 1.89 2wm1A1 TYR 161 HD2 -0.45 -0.00 -0.12 -0.04 7.15 6.53 2wm1A1 TYR 161 HE2 -0.05 0.04 -0.13 -0.04 6.85 6.67 2wm1A1 ALA 162 H -0.16 0.54 -0.17 -0.55 8.40 8.05 2wm1A1 ALA 162 HA 0.21 0.05 0.50 -0.75 4.34 4.35 2wm1A1 ALA 162 HB3 0.17 0.00 0.07 -0.04 1.41 1.61 2wm1A1 ALA 163 H -0.03 0.58 -0.12 -0.55 8.40 8.28 2wm1A1 ALA 163 HA 0.00 -0.02 0.42 -0.75 4.34 3.99 2wm1A1 ALA 163 HB3 -0.03 -0.00 0.12 -0.04 1.41 1.46 2wm1A1 ALA 164 H -0.03 0.44 -0.33 -0.55 8.40 7.93 2wm1A1 ALA 164 HA -0.01 -0.03 0.29 -0.75 4.34 3.84 2wm1A1 ALA 164 HB3 -0.00 0.09 0.08 -0.04 1.41 1.53 2wm1A1 GLU 165 H 0.03 0.49 -0.09 -0.55 8.60 8.48 2wm1A1 GLU 165 HA 0.04 0.08 0.41 -0.75 4.29 4.07 2wm1A1 GLU 165 HB2 0.11 0.13 0.18 -0.04 2.09 2.47 2wm1A1 GLU 165 HB3 0.08 -0.05 -0.07 -0.04 1.99 1.90 2wm1A1 GLU 165 HG2 0.10 -0.04 -0.14 -0.04 2.34 2.22 2wm1A1 GLU 165 HG3 0.15 0.15 0.04 -0.04 2.34 2.64 2wm1A1 ARG 166 H 0.03 0.46 -0.12 -0.55 8.46 8.28 2wm1A1 ARG 166 HA 0.02 0.01 0.47 -0.75 4.34 4.09 2wm1A1 ARG 166 HB2 0.01 0.07 0.14 -0.04 1.90 2.07 2wm1A1 ARG 166 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.70 2wm1A1 ARG 166 HG2 0.03 -0.04 0.02 -0.04 1.67 1.63 2wm1A1 ARG 166 HG3 0.04 0.15 0.03 -0.04 1.67 1.86 2wm1A1 ARG 166 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.14 2wm1A1 ARG 166 HD3 0.03 -0.06 -0.04 -0.04 3.22 3.11 2wm1A1 LEU 167 H 0.00 0.66 -0.05 -0.55 8.37 8.44 2wm1A1 LEU 167 HA -0.00 0.04 0.52 -0.75 4.35 4.15 2wm1A1 LEU 167 HB2 -0.01 0.04 -0.03 -0.04 1.64 1.61 2wm1A1 LEU 167 HB3 -0.01 -0.00 0.01 -0.04 1.64 1.59 2wm1A1 LEU 167 HG -0.01 -0.00 0.02 -0.04 1.64 1.61 2wm1A1 LEU 167 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.66 2wm1A1 LEU 167 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 2wm1A1 LYS 168 H 0.00 0.22 -0.72 -0.55 8.42 7.37 2wm1A1 LYS 168 HA -0.01 0.04 0.29 -0.75 4.32 3.89 2wm1A1 LYS 168 HB2 -0.02 0.12 0.11 -0.04 1.87 2.04 2wm1A1 LYS 168 HB3 -0.03 -0.02 0.21 -0.04 1.79 1.92 2wm1A1 LYS 168 HG2 0.00 -0.02 0.04 -0.04 1.46 1.45 2wm1A1 LYS 168 HG3 0.00 0.07 -0.14 -0.04 1.46 1.35 2wm1A1 LYS 168 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 2wm1A1 LYS 168 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 2wm1A1 LYS 168 HE2 0.00 -0.09 0.01 -0.04 2.99 2.87 2wm1A1 LYS 168 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2wm1A1 CYS 169 H -0.02 0.41 -0.02 -0.55 8.50 8.32 2wm1A1 CYS 169 HA -0.04 0.33 0.68 -0.75 4.58 4.79 2wm1A1 CYS 169 HB2 -0.01 0.01 -0.14 -0.04 2.97 2.79 2wm1A1 CYS 169 HB3 -0.01 -0.15 0.07 -0.04 2.97 2.83 2wm1A1 SER 170 H -0.16 0.66 0.44 -0.55 8.46 8.86 2wm1A1 SER 170 HA -0.19 0.12 0.51 -0.75 4.49 4.19 2wm1A1 SER 170 HB2 -0.51 -0.15 -0.03 -0.04 3.95 3.21 2wm1A1 SER 170 HB3 -1.31 -0.11 -0.09 -0.04 3.93 2.38 2wm1A1 LEU 171 H 0.08 0.68 0.35 -0.55 8.37 8.93 2wm1A1 LEU 171 HA 0.08 0.23 1.02 -0.75 4.35 4.92 2wm1A1 LEU 171 HB2 0.02 -0.03 0.15 -0.04 1.64 1.74 2wm1A1 LEU 171 HB3 0.01 -0.10 -0.06 -0.04 1.64 1.45 2wm1A1 LEU 171 HG 0.01 0.17 -0.10 -0.04 1.64 1.68 2wm1A1 LEU 171 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.78 2wm1A1 LEU 171 HD23 0.02 0.01 -0.22 -0.04 0.89 0.66 2wm1A1 PHE 172 H 0.24 0.79 0.34 -0.55 8.34 9.16 2wm1A1 PHE 172 HA 0.01 0.19 0.90 -0.75 4.62 4.97 2wm1A1 PHE 172 HB2 0.17 0.05 -0.08 -0.04 3.15 3.25 2wm1A1 PHE 172 HB3 0.07 -0.03 0.10 -0.04 3.06 3.16 2wm1A1 PHE 172 HD2 -0.06 0.01 -0.11 -0.04 7.28 7.09 2wm1A1 PHE 172 HE2 -0.18 -0.08 -0.19 -0.04 7.38 6.89 2wm1A1 PHE 172 HZ -0.69 -0.19 -0.10 -0.04 7.32 6.30 2wm1A1 VAL 173 H -0.37 0.74 0.29 -0.55 8.24 8.35 2wm1A1 VAL 173 HA -0.13 0.26 0.84 -0.75 4.13 4.35 2wm1A1 VAL 173 HB -0.39 -0.05 0.09 -0.04 2.12 1.73 2wm1A1 VAL 173 HG13 0.11 -0.01 -0.34 -0.04 0.97 0.69 2wm1A1 VAL 173 HG23 -0.22 0.02 -0.21 -0.04 0.95 0.50 2wm1A1 HIS 174 H 0.05 0.79 0.32 -0.55 8.41 9.02 2wm1A1 HIS 174 HA -0.17 0.10 0.91 -0.75 4.63 4.72 2wm1A1 HIS 174 HB2 -0.11 0.05 -0.10 -0.04 3.26 3.06 2wm1A1 HIS 174 HB3 0.23 -0.04 0.00 -0.04 3.20 3.34 2wm1A1 HIS 174 HD2 0.05 0.01 -0.07 -0.04 6.97 6.92 2wm1A1 HIS 174 HE1 0.35 -0.06 0.01 -0.04 7.75 8.00 2wm1A1 PRO 175 HA 0.28 -0.04 0.49 -0.51 4.44 4.66 2wm1A1 PRO 175 HB2 0.09 -0.01 0.02 -0.04 2.28 2.35 2wm1A1 PRO 175 HB3 0.11 0.08 0.13 -0.04 2.02 2.30 2wm1A1 PRO 175 HG2 0.11 0.01 0.08 -0.04 2.03 2.20 2wm1A1 PRO 175 HG3 0.22 0.06 -0.01 -0.04 2.03 2.27 2wm1A1 PRO 175 HD2 -0.61 0.07 0.25 -0.04 3.68 3.36 2wm1A1 PRO 175 HD3 -0.03 0.16 0.15 -0.04 3.65 3.90 2wm1A1 TRP 176 H 0.35 0.27 0.23 -0.55 7.97 8.28 2wm1A1 TRP 176 HA -0.02 0.07 0.50 -0.75 4.62 4.42 2wm1A1 TRP 176 HB2 -0.05 -0.06 0.04 -0.04 3.23 3.13 2wm1A1 TRP 176 HB3 0.22 0.18 -0.41 -0.04 3.23 3.17 2wm1A1 TRP 176 HD1 0.01 -0.19 0.07 -0.04 7.22 7.07 2wm1A1 TRP 176 HE1 -0.22 0.36 0.05 -0.04 10.20 10.35 2wm1A1 TRP 176 HE3 -0.12 -0.03 -0.14 -0.04 7.59 7.25 2wm1A1 TRP 176 HZ2 0.21 -0.04 0.02 -0.04 7.44 7.58 2wm1A1 TRP 176 HZ3 0.00 0.04 0.05 -0.04 7.13 7.19 2wm1A1 TRP 176 HH2 0.09 -0.21 0.04 -0.04 7.19 7.08 2wm1A1 ASP 177 H -0.36 0.14 0.09 -0.55 8.40 7.71 2wm1A1 ASP 177 HA -0.62 0.04 0.33 -0.75 4.63 3.63 2wm1A1 ASP 177 HB2 -3.09 -0.05 -0.05 -0.04 2.71 -0.52 2wm1A1 ASP 177 HB3 -1.43 0.15 -0.18 -0.04 2.70 1.20 2wm1A1 MET 178 H -0.29 -0.04 -0.29 -0.55 8.47 7.30 2wm1A1 MET 178 HA -0.13 0.12 0.47 -0.75 4.52 4.22 2wm1A1 MET 178 HB2 -0.32 -0.04 -0.15 -0.04 2.15 1.59 2wm1A1 MET 178 HB3 -0.18 0.05 -0.01 -0.04 2.03 1.84 2wm1A1 MET 178 HG2 -0.26 0.12 -0.18 -0.04 2.63 2.27 2wm1A1 MET 178 HG3 -0.13 0.07 -0.21 -0.04 2.56 2.25 2wm1A1 MET 178 HE3 -0.98 0.02 -0.19 -0.04 2.10 0.91 2wm1A1 GLN 179 H -0.11 0.12 0.10 -0.55 8.47 8.03 2wm1A1 GLN 179 HA -0.11 0.05 0.58 -0.75 4.36 4.13 2wm1A1 GLN 179 HB2 -0.08 0.06 0.10 -0.04 2.15 2.19 2wm1A1 GLN 179 HB3 -0.07 0.00 0.10 -0.04 2.02 2.02 2wm1A1 GLN 179 HG2 -0.04 0.01 -0.32 -0.04 2.40 2.00 2wm1A1 GLN 179 HG3 -0.06 -0.07 0.02 -0.04 2.39 2.24 2wm1A1 GLN 179 HE21 -0.03 -0.06 -0.00 -0.04 6.97 6.84 2wm1A1 GLN 179 HE22 -0.03 0.29 -0.08 -0.04 7.69 7.83 2wm1A1 MET 180 H -0.08 0.06 0.17 -0.55 8.47 8.08 2wm1A1 MET 180 HA -0.00 0.21 0.74 -0.75 4.52 4.71 2wm1A1 MET 180 HB2 -0.05 -0.02 -0.01 -0.04 2.15 2.03 2wm1A1 MET 180 HB3 0.03 0.01 0.05 -0.04 2.03 2.08 2wm1A1 MET 180 HG2 -0.13 0.22 -0.15 -0.04 2.63 2.52 2wm1A1 MET 180 HG3 -0.09 -0.02 -0.04 -0.04 2.56 2.37 2wm1A1 MET 180 HE3 -0.19 -0.01 -0.05 -0.04 2.10 1.80 2wm1A1 ASP 181 H -0.04 0.01 0.02 -0.55 8.40 7.84 2wm1A1 ASP 181 HA -0.01 0.28 0.68 -0.75 4.63 4.82 2wm1A1 ASP 181 HB2 -0.03 -0.02 0.12 -0.04 2.71 2.75 2wm1A1 ASP 181 HB3 -0.04 0.05 -0.06 -0.04 2.70 2.61 2wm1A1 GLY 182 H -0.02 0.17 0.13 -0.55 8.43 8.17 2wm1A1 GLY 182 HA2 -0.02 0.10 0.35 -0.51 4.01 3.93 2wm1A1 GLY 182 HA3 -0.02 0.03 0.42 -0.51 4.01 3.93 2wm1A1 ARG 183 H -0.01 0.14 0.17 -0.55 8.46 8.21 2wm1A1 ARG 183 HA -0.01 0.10 0.33 -0.75 4.34 4.00 2wm1A1 ARG 183 HB2 -0.00 -0.00 0.04 -0.04 1.90 1.90 2wm1A1 ARG 183 HB3 0.01 0.04 0.02 -0.04 1.80 1.83 2wm1A1 ARG 183 HG2 0.00 0.03 0.03 -0.04 1.67 1.69 2wm1A1 ARG 183 HG3 -0.01 -0.06 0.07 -0.04 1.67 1.62 2wm1A1 ARG 183 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 2wm1A1 ARG 183 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 2wm1A1 MET 184 H -0.00 0.35 -0.42 -0.55 8.47 7.85 2wm1A1 MET 184 HA 0.03 0.12 0.54 -0.75 4.52 4.46 2wm1A1 MET 184 HB2 -0.00 0.03 -0.35 -0.04 2.15 1.78 2wm1A1 MET 184 HB3 0.02 -0.01 -0.02 -0.04 2.03 1.99 2wm1A1 MET 184 HG2 -0.01 -0.05 -0.10 -0.04 2.63 2.43 2wm1A1 MET 184 HG3 -0.02 0.02 -0.08 -0.04 2.56 2.44 2wm1A1 MET 184 HE3 0.00 -0.02 -0.15 -0.04 2.10 1.89 2wm1A1 ALA 185 H -0.00 0.31 -0.69 -0.55 8.40 7.47 2wm1A1 ALA 185 HA 0.05 0.15 0.60 -0.75 4.34 4.38 2wm1A1 ALA 185 HB3 -0.01 0.00 0.13 -0.04 1.41 1.49 2wm1A1 LYS 186 H 0.03 0.49 -0.45 -0.55 8.42 7.93 2wm1A1 LYS 186 HA -0.12 0.06 0.40 -0.75 4.32 3.90 2wm1A1 LYS 186 HB2 -0.78 -0.05 0.07 -0.04 1.87 1.07 2wm1A1 LYS 186 HB3 -0.25 0.16 -0.04 -0.04 1.79 1.61 2wm1A1 LYS 186 HG2 -0.09 0.09 -0.26 -0.04 1.46 1.15 2wm1A1 LYS 186 HG3 -0.16 -0.04 -0.24 -0.04 1.46 0.98 2wm1A1 LYS 186 HD2 -0.48 -0.03 -0.07 -0.04 1.69 1.07 2wm1A1 LYS 186 HD3 -0.17 -0.00 -0.08 -0.04 1.68 1.38 2wm1A1 LYS 186 HE2 0.08 -0.02 -0.04 -0.04 2.99 2.97 2wm1A1 LYS 186 HE3 0.07 -0.04 -0.03 -0.04 2.99 2.95 2wm1A1 TYR 187 H -0.09 0.19 0.13 -0.55 8.29 7.97 2wm1A1 TYR 187 HA 0.10 0.07 0.32 -0.75 4.56 4.29 2wm1A1 TYR 187 HB2 0.09 0.11 -0.16 -0.04 3.06 3.05 2wm1A1 TYR 187 HB3 0.09 0.04 0.15 -0.04 2.98 3.22 2wm1A1 TYR 187 HD2 0.04 0.02 -0.01 -0.04 7.15 7.16 2wm1A1 TYR 187 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 2wm1A1 TRP 188 H 0.26 0.05 -0.40 -0.55 7.97 7.34 2wm1A1 TRP 188 HA 0.15 0.03 0.29 -0.75 4.62 4.34 2wm1A1 TRP 188 HB2 0.06 -0.04 -0.27 -0.04 3.23 2.94 2wm1A1 TRP 188 HB3 0.11 0.14 0.18 -0.04 3.23 3.62 2wm1A1 TRP 188 HD1 0.18 0.00 0.07 -0.04 7.22 7.42 2wm1A1 TRP 188 HE1 -1.40 0.02 0.02 -0.04 10.20 8.80 2wm1A1 TRP 188 HE3 0.00 0.03 -0.03 -0.04 7.59 7.56 2wm1A1 TRP 188 HZ2 -0.47 -0.01 0.01 -0.04 7.44 6.93 2wm1A1 TRP 188 HZ3 -0.03 0.05 -0.05 -0.04 7.13 7.06 2wm1A1 TRP 188 HH2 -0.08 -0.02 -0.07 -0.04 7.19 6.99 2wm1A1 LEU 189 H 0.25 0.52 -0.14 -0.55 8.37 8.46 2wm1A1 LEU 189 HA 0.13 0.03 0.35 -0.75 4.35 4.10 2wm1A1 LEU 189 HB2 0.12 0.17 0.20 -0.04 1.64 2.08 2wm1A1 LEU 189 HB3 0.08 -0.11 0.03 -0.04 1.64 1.59 2wm1A1 LEU 189 HG 0.22 0.11 0.01 -0.04 1.64 1.94 2wm1A1 LEU 189 HD13 0.11 0.00 0.00 -0.04 0.93 1.00 2wm1A1 LEU 189 HD23 0.12 -0.02 -0.01 -0.04 0.89 0.94 2wm1A1 PRO 190 HA -0.07 0.01 0.54 -0.51 4.44 4.41 2wm1A1 PRO 190 HB2 -0.16 -0.01 -0.07 -0.04 2.28 2.00 2wm1A1 PRO 190 HB3 -0.21 0.09 -0.02 -0.04 2.02 1.85 2wm1A1 PRO 190 HG2 0.29 0.02 0.05 -0.04 2.03 2.35 2wm1A1 PRO 190 HG3 0.08 0.14 0.10 -0.04 2.03 2.30 2wm1A1 PRO 190 HD2 0.48 -0.07 -0.20 -0.04 3.68 3.85 2wm1A1 PRO 190 HD3 0.20 0.38 0.21 -0.04 3.65 4.41 2wm1A1 TRP 191 H 0.31 0.27 -0.24 -0.55 7.97 7.76 2wm1A1 TRP 191 HA -0.20 0.06 0.61 -0.75 4.62 4.33 2wm1A1 TRP 191 HB2 -1.32 0.07 0.13 -0.04 3.23 2.07 2wm1A1 TRP 191 HB3 -0.98 0.05 -0.03 -0.04 3.23 2.23 2wm1A1 TRP 191 HD1 -0.10 0.03 0.01 -0.04 7.22 7.12 2wm1A1 TRP 191 HE1 0.08 0.01 -0.01 -0.04 10.20 10.23 2wm1A1 TRP 191 HE3 0.24 -0.03 -0.02 -0.04 7.59 7.74 2wm1A1 TRP 191 HZ2 0.08 -0.02 -0.02 -0.04 7.44 7.45 2wm1A1 TRP 191 HZ3 0.16 0.03 -0.02 -0.04 7.13 7.26 2wm1A1 TRP 191 HH2 0.09 0.02 -0.01 -0.04 7.19 7.25 2wm1A1 LEU 192 H -0.08 0.43 0.08 -0.55 8.37 8.25 2wm1A1 LEU 192 HA -0.16 0.14 0.59 -0.75 4.35 4.16 2wm1A1 LEU 192 HB2 0.01 -0.01 0.05 -0.04 1.64 1.66 2wm1A1 LEU 192 HB3 -0.04 -0.01 0.06 -0.04 1.64 1.60 2wm1A1 LEU 192 HG -0.18 0.10 0.09 -0.04 1.64 1.61 2wm1A1 LEU 192 HD13 0.18 0.03 0.01 -0.04 0.93 1.10 2wm1A1 LEU 192 HD23 -0.26 -0.01 -0.04 -0.04 0.89 0.54 2wm1A1 VAL 193 H -0.03 0.49 0.04 -0.55 8.24 8.19 2wm1A1 VAL 193 HA -0.02 0.22 0.97 -0.75 4.13 4.55 2wm1A1 VAL 193 HB 0.01 0.04 0.11 -0.04 2.12 2.24 2wm1A1 VAL 193 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 2wm1A1 VAL 193 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 2wm1A1 GLY 194 H -0.05 0.42 0.18 -0.55 8.43 8.43 2wm1A1 GLY 194 HA2 -0.05 -0.03 0.32 -0.51 4.01 3.75 2wm1A1 GLY 194 HA3 -0.10 0.07 0.41 -0.51 4.01 3.88 2wm1A1 MET 195 H -0.15 0.33 -0.13 -0.55 8.47 7.97 2wm1A1 MET 195 HA -0.06 -0.05 0.49 -0.75 4.52 4.14 2wm1A1 MET 195 HB2 -0.20 0.29 0.13 -0.04 2.15 2.33 2wm1A1 MET 195 HB3 -0.13 -0.02 -0.01 -0.04 2.03 1.83 2wm1A1 MET 195 HG2 -0.13 -0.10 -0.06 -0.04 2.63 2.30 2wm1A1 MET 195 HG3 -0.44 0.07 0.06 -0.04 2.56 2.21 2wm1A1 MET 195 HE3 -0.05 -0.00 -0.01 -0.04 2.10 2.00 2wm1A1 PRO 196 HA 0.05 0.03 0.46 -0.51 4.44 4.46 2wm1A1 PRO 196 HB2 0.01 0.07 -0.04 -0.04 2.28 2.28 2wm1A1 PRO 196 HB3 0.04 -0.01 -0.07 -0.04 2.02 1.94 2wm1A1 PRO 196 HG2 -0.03 0.23 -0.01 -0.04 2.03 2.19 2wm1A1 PRO 196 HG3 -0.03 0.05 0.02 -0.04 2.03 2.03 2wm1A1 PRO 196 HD2 -0.07 -0.00 -0.58 -0.04 3.68 2.99 2wm1A1 PRO 196 HD3 -0.13 0.20 -0.05 -0.04 3.65 3.63 2wm1A1 ALA 197 H -0.00 0.58 -0.24 -0.55 8.40 8.19 2wm1A1 ALA 197 HA 0.03 -0.01 0.60 -0.75 4.34 4.21 2wm1A1 ALA 197 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 2wm1A1 GLU 198 H 0.01 0.72 -0.02 -0.55 8.60 8.76 2wm1A1 GLU 198 HA 0.06 -0.00 0.38 -0.75 4.29 3.97 2wm1A1 GLU 198 HB2 0.06 0.17 0.26 -0.04 2.09 2.54 2wm1A1 GLU 198 HB3 0.15 -0.12 0.00 -0.04 1.99 1.98 2wm1A1 GLU 198 HG2 0.01 0.05 0.07 -0.04 2.34 2.43 2wm1A1 GLU 198 HG3 0.06 -0.05 -0.02 -0.04 2.34 2.29 2wm1A1 THR 199 H 0.06 0.54 -0.15 -0.55 8.28 8.17 2wm1A1 THR 199 HA 0.07 0.01 0.39 -0.75 4.39 4.11 2wm1A1 THR 199 HB 0.06 0.06 0.03 -0.04 4.32 4.43 2wm1A1 THR 199 HG23 0.03 0.02 -0.22 -0.04 1.22 1.00 2wm1A1 THR 200 H 0.03 0.45 -0.17 -0.55 8.28 8.03 2wm1A1 THR 200 HA -0.04 0.08 0.46 -0.75 4.39 4.14 2wm1A1 THR 200 HB 0.06 0.09 0.13 -0.04 4.32 4.56 2wm1A1 THR 200 HG23 0.17 -0.01 -0.02 -0.04 1.22 1.32 2wm1A1 ILE 201 H 0.02 0.57 -0.07 -0.55 8.25 8.22 2wm1A1 ILE 201 HA 0.02 0.02 0.48 -0.75 4.18 3.94 2wm1A1 ILE 201 HB 0.04 0.19 0.15 -0.04 1.89 2.23 2wm1A1 ILE 201 HG12 0.02 -0.04 0.03 -0.04 1.49 1.46 2wm1A1 ILE 201 HG13 0.02 0.07 0.06 -0.04 1.21 1.33 2wm1A1 ILE 201 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.78 2wm1A1 ILE 201 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 2wm1A1 ALA 202 H 0.01 0.44 -0.22 -0.55 8.40 8.09 2wm1A1 ALA 202 HA 0.06 -0.03 0.54 -0.75 4.34 4.16 2wm1A1 ALA 202 HB3 0.15 0.03 0.10 -0.04 1.41 1.66 2wm1A1 ILE 203 H -0.32 0.50 -0.13 -0.55 8.25 7.74 2wm1A1 ILE 203 HA -0.70 0.06 0.43 -0.75 4.18 3.22 2wm1A1 ILE 203 HB -0.64 0.05 0.19 -0.04 1.89 1.45 2wm1A1 ILE 203 HG12 -2.69 0.01 -0.01 -0.04 1.49 -1.24 2wm1A1 ILE 203 HG13 -1.37 0.10 0.06 -0.04 1.21 -0.04 2wm1A1 ILE 203 HG23 -1.37 -0.00 -0.15 -0.04 0.93 -0.64 2wm1A1 ILE 203 HD13 -0.61 -0.01 0.00 -0.04 0.88 0.22 2wm1A1 CYS 204 H -0.14 0.64 0.00 -0.55 8.50 8.46 2wm1A1 CYS 204 HA -0.01 0.02 0.52 -0.75 4.58 4.36 2wm1A1 CYS 204 HB2 0.01 0.07 0.14 -0.04 2.97 3.15 2wm1A1 CYS 204 HB3 0.05 -0.03 -0.02 -0.04 2.97 2.93 2wm1A1 SER 205 H -0.04 0.44 -0.40 -0.55 8.46 7.92 2wm1A1 SER 205 HA 0.02 0.05 0.50 -0.75 4.49 4.30 2wm1A1 SER 205 HB2 0.03 0.15 0.21 -0.04 3.95 4.30 2wm1A1 SER 205 HB3 0.04 -0.33 0.00 -0.04 3.93 3.60 2wm1A1 MET 206 H -0.08 0.51 -0.16 -0.55 8.47 8.19 2wm1A1 MET 206 HA -0.19 0.09 0.38 -0.75 4.52 4.04 2wm1A1 MET 206 HB2 -0.15 0.10 0.08 -0.04 2.15 2.14 2wm1A1 MET 206 HB3 -0.85 -0.03 -0.04 -0.04 2.03 1.07 2wm1A1 MET 206 HG2 -0.21 0.07 -0.14 -0.04 2.63 2.31 2wm1A1 MET 206 HG3 -0.03 0.05 -0.01 -0.04 2.56 2.53 2wm1A1 MET 206 HE3 -0.68 0.01 -0.12 -0.04 2.10 1.28 2wm1A1 ILE 207 H -0.07 0.52 -0.16 -0.55 8.25 8.00 2wm1A1 ILE 207 HA -0.13 0.02 0.58 -0.75 4.18 3.89 2wm1A1 ILE 207 HB -0.02 0.01 0.20 -0.04 1.89 2.04 2wm1A1 ILE 207 HG12 0.03 -0.00 0.01 -0.04 1.49 1.48 2wm1A1 ILE 207 HG13 0.10 0.04 0.03 -0.04 1.21 1.34 2wm1A1 ILE 207 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 2wm1A1 ILE 207 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 2wm1A1 MET 208 H 0.01 0.58 0.04 -0.55 8.47 8.55 2wm1A1 MET 208 HA 0.11 0.15 0.36 -0.75 4.52 4.40 2wm1A1 MET 208 HB2 0.08 0.06 0.16 -0.04 2.15 2.42 2wm1A1 MET 208 HB3 0.14 0.04 0.15 -0.04 2.03 2.33 2wm1A1 MET 208 HG2 0.32 0.09 0.09 -0.04 2.63 3.09 2wm1A1 MET 208 HG3 0.11 -0.09 0.12 -0.04 2.56 2.65 2wm1A1 MET 208 HE3 0.12 -0.01 0.05 -0.04 2.10 2.22 2wm1A1 GLY 209 H 0.00 0.35 -0.44 -0.55 8.43 7.79 2wm1A1 GLY 209 HA2 0.07 0.03 0.62 -0.51 4.01 4.22 2wm1A1 GLY 209 HA3 0.07 0.02 0.35 -0.51 4.01 3.93 2wm1A1 GLY 210 H -0.04 0.51 -0.50 -0.55 8.43 7.86 2wm1A1 GLY 210 HA2 -0.05 -0.01 0.29 -0.51 4.01 3.74 2wm1A1 GLY 210 HA3 0.03 0.15 0.34 -0.51 4.01 4.02 2wm1A1 VAL 211 H -0.16 0.38 -0.16 -0.55 8.24 7.75 2wm1A1 VAL 211 HA -0.10 0.05 0.32 -0.75 4.13 3.65 2wm1A1 VAL 211 HB -0.68 0.00 0.09 -0.04 2.12 1.50 2wm1A1 VAL 211 HG13 -0.89 -0.00 -0.14 -0.04 0.97 -0.10 2wm1A1 VAL 211 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.82 2wm1A1 PHE 212 H -0.39 0.21 -0.11 -0.55 8.34 7.50 2wm1A1 PHE 212 HA 0.01 0.21 0.32 -0.75 4.62 4.41 2wm1A1 PHE 212 HB2 -0.23 -0.06 -0.06 -0.04 3.15 2.77 2wm1A1 PHE 212 HB3 0.13 0.11 -0.03 -0.04 3.06 3.23 2wm1A1 PHE 212 HD2 -0.11 0.09 -0.11 -0.04 7.28 7.11 2wm1A1 PHE 212 HE2 -0.11 -0.01 -0.11 -0.04 7.38 7.11 2wm1A1 PHE 212 HZ 0.06 -0.06 -0.10 -0.04 7.32 7.17 2wm1A1 GLU 213 H -0.01 0.01 -0.42 -0.55 8.60 7.64 2wm1A1 GLU 213 HA 0.21 0.07 0.46 -0.75 4.29 4.28 2wm1A1 GLU 213 HB2 0.25 -0.05 0.03 -0.04 2.09 2.27 2wm1A1 GLU 213 HB3 0.05 0.11 0.10 -0.04 1.99 2.21 2wm1A1 GLU 213 HG2 0.10 -0.05 -0.01 -0.04 2.34 2.34 2wm1A1 GLU 213 HG3 0.05 0.03 -0.17 -0.04 2.34 2.21 2wm1A1 LYS 214 H -0.10 0.61 -0.06 -0.55 8.42 8.32 2wm1A1 LYS 214 HA -0.23 0.05 0.50 -0.75 4.32 3.89 2wm1A1 LYS 214 HB2 -0.50 0.08 0.11 -0.04 1.87 1.52 2wm1A1 LYS 214 HB3 -0.82 -0.10 0.06 -0.04 1.79 0.89 2wm1A1 LYS 214 HG2 -0.16 -0.07 0.03 -0.04 1.46 1.23 2wm1A1 LYS 214 HG3 -0.16 -0.07 0.02 -0.04 1.46 1.21 2wm1A1 LYS 214 HD2 -0.06 -0.03 0.12 -0.04 1.69 1.69 2wm1A1 LYS 214 HD3 -0.02 0.04 0.10 -0.04 1.68 1.75 2wm1A1 LYS 214 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 2wm1A1 LYS 214 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.84 2wm1A1 PHE 215 H -0.00 0.46 -0.31 -0.55 8.34 7.93 2wm1A1 PHE 215 HA -0.05 0.12 0.84 -0.75 4.62 4.78 2wm1A1 PHE 215 HB2 -0.17 0.10 0.17 -0.04 3.15 3.21 2wm1A1 PHE 215 HB3 -0.06 -0.07 0.10 -0.04 3.06 2.99 2wm1A1 PHE 215 HD2 -0.21 0.13 -0.02 -0.04 7.28 7.14 2wm1A1 PHE 215 HE2 -0.71 -0.03 -0.05 -0.04 7.38 6.55 2wm1A1 PHE 215 HZ -0.35 -0.09 -0.01 -0.04 7.32 6.83 2wm1A1 PRO 216 HA 0.15 0.23 0.38 -0.51 4.44 4.69 2wm1A1 PRO 216 HB2 0.06 -0.04 0.05 -0.04 2.28 2.32 2wm1A1 PRO 216 HB3 0.08 0.09 0.10 -0.04 2.02 2.24 2wm1A1 PRO 216 HG2 0.03 -0.04 -0.01 -0.04 2.03 1.96 2wm1A1 PRO 216 HG3 0.01 0.01 0.01 -0.04 2.03 2.02 2wm1A1 PRO 216 HD2 -0.02 0.06 0.04 -0.04 3.68 3.72 2wm1A1 PRO 216 HD3 -0.05 0.24 -0.58 -0.04 3.65 3.22 2wm1A1 LYS 217 H 0.10 0.00 -0.38 -0.55 8.42 7.59 2wm1A1 LYS 217 HA 0.08 0.25 0.91 -0.75 4.32 4.81 2wm1A1 LYS 217 HB2 0.07 -0.04 0.02 -0.04 1.87 1.87 2wm1A1 LYS 217 HB3 0.05 0.04 0.11 -0.04 1.79 1.96 2wm1A1 LYS 217 HG2 0.05 0.05 -0.17 -0.04 1.46 1.35 2wm1A1 LYS 217 HG3 0.04 -0.06 -0.06 -0.04 1.46 1.35 2wm1A1 LYS 217 HD2 0.03 -0.06 -0.02 -0.04 1.69 1.59 2wm1A1 LYS 217 HD3 0.03 0.05 -0.00 -0.04 1.68 1.72 2wm1A1 LYS 217 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 2wm1A1 LYS 217 HE3 0.04 0.07 0.02 -0.04 2.99 3.07 2wm1A1 LEU 218 H 0.14 0.35 -0.19 -0.55 8.37 8.12 2wm1A1 LEU 218 HA 0.06 0.00 0.34 -0.75 4.35 4.00 2wm1A1 LEU 218 HB2 0.06 -0.06 0.12 -0.04 1.64 1.72 2wm1A1 LEU 218 HB3 0.09 0.08 0.09 -0.04 1.64 1.87 2wm1A1 LEU 218 HG -0.02 0.02 -0.27 -0.04 1.64 1.33 2wm1A1 LEU 218 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.88 2wm1A1 LEU 218 HD23 -0.47 -0.04 -0.10 -0.04 0.89 0.24 2wm1A1 LYS 219 H 0.05 0.18 0.14 -0.55 8.42 8.24 2wm1A1 LYS 219 HA 0.27 0.20 0.95 -0.75 4.32 4.99 2wm1A1 LYS 219 HB2 -0.09 -0.03 0.15 -0.04 1.87 1.86 2wm1A1 LYS 219 HB3 0.15 -0.03 0.04 -0.04 1.79 1.90 2wm1A1 LYS 219 HG2 0.16 0.03 -0.11 -0.04 1.46 1.50 2wm1A1 LYS 219 HG3 0.04 0.09 -0.01 -0.04 1.46 1.54 2wm1A1 LYS 219 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 2wm1A1 LYS 219 HD3 -0.12 0.21 0.04 -0.04 1.68 1.77 2wm1A1 LYS 219 HE2 0.04 0.01 0.03 -0.04 2.99 3.03 2wm1A1 LYS 219 HE3 0.33 -0.08 -0.03 -0.04 2.99 3.17 2wm1A1 VAL 220 H 0.40 0.30 0.21 -0.55 8.24 8.60 2wm1A1 VAL 220 HA 0.21 0.31 1.01 -0.75 4.13 4.91 2wm1A1 VAL 220 HB 0.27 -0.02 0.03 -0.04 2.12 2.36 2wm1A1 VAL 220 HG13 -0.54 -0.03 -0.16 -0.04 0.97 0.20 2wm1A1 VAL 220 HG23 0.07 0.03 -0.33 -0.04 0.95 0.67 2wm1A1 CYS 221 H 0.02 0.67 0.38 -0.55 8.50 9.02 2wm1A1 CYS 221 HA 0.05 0.27 0.78 -0.75 4.58 4.93 2wm1A1 CYS 221 HB2 -1.35 0.07 -0.18 -0.04 2.97 1.47 2wm1A1 CYS 221 HB3 -0.44 -0.00 0.01 -0.04 2.97 2.49 2wm1A1 PHE 222 H 0.28 0.59 0.27 -0.55 8.34 8.93 2wm1A1 PHE 222 HA -0.15 0.19 1.01 -0.75 4.62 4.92 2wm1A1 PHE 222 HB2 0.01 -0.03 0.15 -0.04 3.15 3.24 2wm1A1 PHE 222 HB3 -0.06 -0.01 0.08 -0.04 3.06 3.02 2wm1A1 PHE 222 HD2 -0.03 0.09 -0.01 -0.04 7.28 7.28 2wm1A1 PHE 222 HE2 -0.35 0.02 -0.16 -0.04 7.38 6.85 2wm1A1 PHE 222 HZ -0.08 0.02 -0.12 -0.04 7.32 7.10 2wm1A1 ALA 223 H -0.21 0.58 0.30 -0.55 8.40 8.52 2wm1A1 ALA 223 HA -0.06 -0.02 0.41 -0.75 4.34 3.92 2wm1A1 ALA 223 HB3 -0.67 0.01 0.13 -0.04 1.41 0.85 2wm1A1 HIS 224 H -0.10 0.09 0.16 -0.55 8.41 8.02 2wm1A1 HIS 224 HA 0.14 0.10 0.38 -0.75 4.63 4.50 2wm1A1 HIS 224 HB2 0.06 0.01 -0.06 -0.04 3.26 3.23 2wm1A1 HIS 224 HB3 0.10 0.11 0.17 -0.04 3.20 3.54 2wm1A1 HIS 224 HD2 -0.05 -0.00 -0.11 -0.04 6.97 6.76 2wm1A1 HIS 224 HE1 0.33 0.02 -0.04 -0.04 7.75 8.02 2wm1A1 GLY 225 H 0.14 -0.03 -0.18 -0.55 8.43 7.81 2wm1A1 GLY 225 HA2 0.14 0.25 0.22 -0.51 4.01 4.11 2wm1A1 GLY 225 HA3 0.13 0.05 0.24 -0.51 4.01 3.92 2wm1A1 GLY 226 H 0.16 0.28 -0.38 -0.55 8.43 7.94 2wm1A1 GLY 226 HA2 0.07 0.01 0.23 -0.51 4.01 3.80 2wm1A1 GLY 226 HA3 0.18 0.12 0.64 -0.51 4.01 4.44 2wm1A1 GLY 227 H 0.14 0.44 -0.25 -0.55 8.43 8.22 2wm1A1 GLY 227 HA2 0.10 0.02 0.36 -0.51 4.01 3.98 2wm1A1 GLY 227 HA3 0.08 0.04 0.55 -0.51 4.01 4.17 2wm1A1 ALA 228 H 0.10 0.18 0.20 -0.55 8.40 8.33 2wm1A1 ALA 228 HA 0.11 0.20 0.84 -0.75 4.34 4.74 2wm1A1 ALA 228 HB3 0.11 -0.01 0.04 -0.04 1.41 1.51 2wm1A1 PHE 229 H 0.23 0.49 -0.05 -0.55 8.34 8.46 2wm1A1 PHE 229 HA 0.04 -0.10 0.17 -0.75 4.62 3.98 2wm1A1 PHE 229 HB2 -0.03 -0.04 0.15 -0.04 3.15 3.18 2wm1A1 PHE 229 HB3 0.02 0.19 0.11 -0.04 3.06 3.34 2wm1A1 PHE 229 HD2 0.06 0.02 -0.12 -0.04 7.28 7.20 2wm1A1 PHE 229 HE2 0.11 0.03 -0.11 -0.04 7.38 7.37 2wm1A1 PHE 229 HZ 0.11 0.06 -0.13 -0.04 7.32 7.32 2wm1A1 PRO 230 HA -0.01 0.08 0.35 -0.51 4.44 4.35 2wm1A1 PRO 230 HB2 0.13 -0.01 -0.08 -0.04 2.28 2.27 2wm1A1 PRO 230 HB3 0.11 0.02 -0.00 -0.04 2.02 2.10 2wm1A1 PRO 230 HG2 0.16 0.26 0.04 -0.04 2.03 2.44 2wm1A1 PRO 230 HG3 0.25 0.01 0.00 -0.04 2.03 2.25 2wm1A1 PRO 230 HD2 0.17 0.12 -0.52 -0.04 3.68 3.41 2wm1A1 PRO 230 HD3 0.28 0.12 -0.12 -0.04 3.65 3.89 2wm1A1 PHE 231 H 0.19 0.34 -0.25 -0.55 8.34 8.06 2wm1A1 PHE 231 HA -0.04 0.15 0.82 -0.75 4.62 4.80 2wm1A1 PHE 231 HB2 0.01 -0.02 0.04 -0.04 3.15 3.14 2wm1A1 PHE 231 HB3 0.00 0.09 0.13 -0.04 3.06 3.24 2wm1A1 PHE 231 HD2 -0.00 0.02 -0.04 -0.04 7.28 7.21 2wm1A1 PHE 231 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.31 2wm1A1 PHE 231 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.26 2wm1A1 THR 232 H 0.01 0.47 -0.03 -0.55 8.28 8.18 2wm1A1 THR 232 HA -0.20 0.17 0.74 -0.75 4.39 4.35 2wm1A1 THR 232 HB -0.01 -0.08 0.12 -0.04 4.32 4.31 2wm1A1 THR 232 HG23 0.15 0.02 -0.06 -0.04 1.22 1.29 2wm1A1 VAL 233 H -0.33 0.48 -0.27 -0.55 8.24 7.57 2wm1A1 VAL 233 HA -0.43 -0.01 0.39 -0.75 4.13 3.33 2wm1A1 VAL 233 HB -1.13 0.22 0.06 -0.04 2.12 1.23 2wm1A1 VAL 233 HG13 -0.23 0.03 -0.10 -0.04 0.97 0.63 2wm1A1 VAL 233 HG23 -0.30 -0.01 -0.07 -0.04 0.95 0.52 2wm1A1 GLY 234 H -0.20 0.23 -0.34 -0.55 8.43 7.57 2wm1A1 GLY 234 HA2 -0.07 0.09 0.43 -0.51 4.01 3.94 2wm1A1 GLY 234 HA3 -0.12 0.09 0.25 -0.51 4.01 3.72 2wm1A1 ARG 235 H -0.11 0.18 -0.18 -0.55 8.46 7.79 2wm1A1 ARG 235 HA 0.02 0.04 0.42 -0.75 4.34 4.06 2wm1A1 ARG 235 HB2 -0.05 -0.02 0.11 -0.04 1.90 1.91 2wm1A1 ARG 235 HB3 -0.03 0.18 0.20 -0.04 1.80 2.10 2wm1A1 ARG 235 HG2 0.03 0.01 -0.22 -0.04 1.67 1.45 2wm1A1 ARG 235 HG3 0.03 -0.02 0.01 -0.04 1.67 1.65 2wm1A1 ARG 235 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 2wm1A1 ARG 235 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 2wm1A1 ILE 236 H -0.03 0.54 -0.07 -0.55 8.25 8.14 2wm1A1 ILE 236 HA 0.07 0.01 0.31 -0.75 4.18 3.82 2wm1A1 ILE 236 HB 0.00 0.05 0.10 -0.04 1.89 2.01 2wm1A1 ILE 236 HG12 0.09 -0.01 -0.01 -0.04 1.49 1.51 2wm1A1 ILE 236 HG13 0.03 0.01 0.01 -0.04 1.21 1.22 2wm1A1 ILE 236 HG23 0.15 -0.00 -0.14 -0.04 0.93 0.91 2wm1A1 ILE 236 HD13 0.13 -0.01 -0.14 -0.04 0.88 0.81 2wm1A1 SER 237 H 0.01 0.63 -0.17 -0.55 8.46 8.38 2wm1A1 SER 237 HA 0.04 0.01 0.52 -0.75 4.49 4.31 2wm1A1 SER 237 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.98 2wm1A1 SER 237 HB3 0.00 0.12 0.20 -0.04 3.93 4.21 2wm1A1 HIS 238 H 0.13 0.62 -0.08 -0.55 8.41 8.54 2wm1A1 HIS 238 HA 0.05 0.01 0.48 -0.75 4.63 4.41 2wm1A1 HIS 238 HB2 -0.00 0.01 0.13 -0.04 3.26 3.36 2wm1A1 HIS 238 HB3 0.00 0.08 0.17 -0.04 3.20 3.41 2wm1A1 HIS 238 HD2 0.00 -0.00 -0.09 -0.04 6.97 6.83 2wm1A1 HIS 238 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 2wm1A1 GLY 239 H 0.10 0.62 -0.12 -0.55 8.43 8.49 2wm1A1 GLY 239 HA2 -0.06 -0.01 0.39 -0.51 4.01 3.82 2wm1A1 GLY 239 HA3 0.04 0.06 0.27 -0.51 4.01 3.87 2wm1A1 PHE 240 H 0.20 0.51 -0.17 -0.55 8.34 8.33 2wm1A1 PHE 240 HA 0.00 -0.01 0.38 -0.75 4.62 4.24 2wm1A1 PHE 240 HB2 0.04 0.03 0.14 -0.04 3.15 3.32 2wm1A1 PHE 240 HB3 0.03 0.11 0.21 -0.04 3.06 3.37 2wm1A1 PHE 240 HD2 0.04 -0.01 -0.19 -0.04 7.28 7.08 2wm1A1 PHE 240 HE2 0.05 0.12 -0.11 -0.04 7.38 7.40 2wm1A1 PHE 240 HZ 0.07 -0.01 -0.43 -0.04 7.32 6.91 2wm1A1 SER 241 H 0.19 0.45 -0.15 -0.55 8.46 8.41 2wm1A1 SER 241 HA 0.11 0.02 0.42 -0.75 4.49 4.28 2wm1A1 SER 241 HB2 -0.03 0.14 0.17 -0.04 3.95 4.19 2wm1A1 SER 241 HB3 0.02 -0.06 0.02 -0.04 3.93 3.86 2wm1A1 MET 242 H -0.14 0.34 -0.32 -0.55 8.47 7.81 2wm1A1 MET 242 HA -0.10 0.04 0.52 -0.75 4.52 4.22 2wm1A1 MET 242 HB2 -0.16 0.07 0.12 -0.04 2.15 2.14 2wm1A1 MET 242 HB3 -0.11 -0.09 0.05 -0.04 2.03 1.83 2wm1A1 MET 242 HG2 -0.70 0.35 0.07 -0.04 2.63 2.30 2wm1A1 MET 242 HG3 -0.38 -0.10 -0.02 -0.04 2.56 2.02 2wm1A1 MET 242 HE3 -0.10 0.04 -0.23 -0.04 2.10 1.78 2wm1A1 ARG 243 H -0.10 0.52 -0.16 -0.55 8.46 8.16 2wm1A1 ARG 243 HA -0.08 0.18 0.98 -0.75 4.34 4.66 2wm1A1 ARG 243 HB2 -0.05 0.07 0.17 -0.04 1.90 2.05 2wm1A1 ARG 243 HB3 -0.05 -0.15 0.15 -0.04 1.80 1.71 2wm1A1 ARG 243 HG2 -0.05 -0.01 -0.36 -0.04 1.67 1.21 2wm1A1 ARG 243 HG3 -0.03 -0.04 -0.03 -0.04 1.67 1.52 2wm1A1 ARG 243 HD2 -0.04 0.26 0.05 -0.04 3.22 3.45 2wm1A1 ARG 243 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 2wm1A1 PRO 244 HA -0.41 0.08 0.51 -0.51 4.44 4.11 2wm1A1 PRO 244 HB2 -0.15 0.00 -0.03 -0.04 2.28 2.06 2wm1A1 PRO 244 HB3 -0.25 0.15 0.10 -0.04 2.02 1.97 2wm1A1 PRO 244 HG2 -0.09 -0.06 0.03 -0.04 2.03 1.87 2wm1A1 PRO 244 HG3 -0.09 0.10 0.04 -0.04 2.03 2.04 2wm1A1 PRO 244 HD2 -0.09 0.14 -0.02 -0.04 3.68 3.67 2wm1A1 PRO 244 HD3 -0.12 0.38 -0.32 -0.04 3.65 3.55 2wm1A1 ASP 245 H -0.09 0.17 -0.22 -0.55 8.40 7.71 2wm1A1 ASP 245 HA -0.06 0.09 0.42 -0.75 4.63 4.34 2wm1A1 ASP 245 HB2 -0.03 0.02 0.02 -0.04 2.71 2.67 2wm1A1 ASP 245 HB3 -0.04 0.02 0.07 -0.04 2.70 2.70 2wm1A1 LEU 246 H -0.08 0.32 -0.36 -0.55 8.37 7.70 2wm1A1 LEU 246 HA -0.03 0.14 0.77 -0.75 4.35 4.47 2wm1A1 LEU 246 HB2 -0.04 0.16 0.07 -0.04 1.64 1.79 2wm1A1 LEU 246 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.59 2wm1A1 LEU 246 HG -0.04 -0.07 -0.01 -0.04 1.64 1.48 2wm1A1 LEU 246 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 2wm1A1 LEU 246 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.75 2wm1A1 CYS 247 H -0.15 0.13 0.02 -0.55 8.50 7.96 2wm1A1 CYS 247 HA 0.00 0.17 0.67 -0.75 4.58 4.66 2wm1A1 CYS 247 HB2 -0.34 0.11 0.05 -0.04 2.97 2.75 2wm1A1 CYS 247 HB3 0.08 -0.02 0.05 -0.04 2.97 3.04 2wm1A1 ALA 248 H -0.19 0.52 0.17 -0.55 8.40 8.36 2wm1A1 ALA 248 HA 0.02 0.36 0.72 -0.75 4.34 4.69 2wm1A1 ALA 248 HB3 -0.44 -0.00 0.06 -0.04 1.41 0.99 2wm1A1 GLN 249 H -0.02 0.15 -0.20 -0.55 8.47 7.86 2wm1A1 GLN 249 HA -0.00 0.08 0.25 -0.75 4.36 3.93 2wm1A1 GLN 249 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.14 2wm1A1 GLN 249 HB3 -0.02 0.06 0.00 -0.04 2.02 2.02 2wm1A1 GLN 249 HG2 0.00 0.01 -0.09 -0.04 2.40 2.28 2wm1A1 GLN 249 HG3 0.02 0.06 -0.39 -0.04 2.39 2.04 2wm1A1 GLN 249 HE21 -0.00 -0.05 -0.05 -0.04 6.97 6.83 2wm1A1 GLN 249 HE22 0.01 0.01 -0.10 -0.04 7.69 7.56 2wm1A1 ASP 250 H 0.06 0.11 -0.28 -0.55 8.40 7.73 2wm1A1 ASP 250 HA 0.05 0.16 0.94 -0.75 4.63 5.03 2wm1A1 ASP 250 HB2 0.07 0.28 0.09 -0.04 2.71 3.11 2wm1A1 ASP 250 HB3 0.07 0.03 0.09 -0.04 2.70 2.85 2wm1A1 ASN 251 H 0.11 0.04 -0.31 -0.55 8.53 7.83 2wm1A1 ASN 251 HA 0.11 0.07 0.54 -0.75 4.76 4.73 2wm1A1 ASN 251 HB2 0.08 0.11 -0.44 -0.04 2.88 2.59 2wm1A1 ASN 251 HB3 0.13 0.03 0.09 -0.04 2.79 3.00 2wm1A1 ASN 251 HD21 0.28 -0.07 -0.05 -0.04 7.03 7.15 2wm1A1 ASN 251 HD22 0.11 0.09 -0.07 -0.04 7.74 7.83 2wm1A1 PRO 252 HA 0.27 0.09 0.42 -0.51 4.44 4.71 2wm1A1 PRO 252 HB2 0.12 -0.03 0.01 -0.04 2.28 2.33 2wm1A1 PRO 252 HB3 0.08 0.03 0.10 -0.04 2.02 2.19 2wm1A1 PRO 252 HG2 0.09 -0.00 0.03 -0.04 2.03 2.11 2wm1A1 PRO 252 HG3 0.07 0.02 0.02 -0.04 2.03 2.10 2wm1A1 PRO 252 HD2 0.10 0.12 0.13 -0.04 3.68 3.99 2wm1A1 PRO 252 HD3 0.09 0.20 -0.04 -0.04 3.65 3.86 2wm1A1 MET 253 H 0.23 0.08 -0.34 -0.55 8.47 7.89 2wm1A1 MET 253 HA 0.12 0.02 0.52 -0.75 4.52 4.43 2wm1A1 MET 253 HB2 0.28 0.02 -0.01 -0.04 2.15 2.40 2wm1A1 MET 253 HB3 -0.00 0.03 -0.08 -0.04 2.03 1.94 2wm1A1 MET 253 HG2 0.07 0.05 -0.03 -0.04 2.63 2.67 2wm1A1 MET 253 HG3 0.03 -0.01 -0.02 -0.04 2.56 2.52 2wm1A1 MET 253 HE3 0.14 0.02 -0.01 -0.04 2.10 2.21 2wm1A1 ASN 254 H -0.01 0.07 0.14 -0.55 8.53 8.17 2wm1A1 ASN 254 HA -1.09 0.18 0.37 -0.75 4.76 3.46 2wm1A1 ASN 254 HB2 0.01 0.08 0.13 -0.04 2.88 3.06 2wm1A1 ASN 254 HB3 -0.07 -0.06 0.12 -0.04 2.79 2.74 2wm1A1 ASN 254 HD21 0.08 0.14 0.07 -0.04 7.03 7.28 2wm1A1 ASN 254 HD22 0.19 0.03 0.04 -0.04 7.74 7.95 2wm1A1 PRO 255 HA 0.18 0.12 0.33 -0.51 4.44 4.55 2wm1A1 PRO 255 HB2 0.06 -0.03 -0.00 -0.04 2.28 2.27 2wm1A1 PRO 255 HB3 0.14 0.02 0.05 -0.04 2.02 2.19 2wm1A1 PRO 255 HG2 -0.04 0.04 -0.02 -0.04 2.03 1.97 2wm1A1 PRO 255 HG3 -0.15 0.10 0.07 -0.04 2.03 2.01 2wm1A1 PRO 255 HD2 -0.49 0.05 0.23 -0.04 3.68 3.42 2wm1A1 PRO 255 HD3 -1.92 0.27 0.17 -0.04 3.65 2.12 2wm1A1 LYS 256 H -0.05 0.05 -0.44 -0.55 8.42 7.43 2wm1A1 LYS 256 HA 0.05 0.06 0.21 -0.75 4.32 3.89 2wm1A1 LYS 256 HB2 -0.03 -0.06 0.04 -0.04 1.87 1.78 2wm1A1 LYS 256 HB3 -0.03 0.06 -0.08 -0.04 1.79 1.70 2wm1A1 LYS 256 HG2 -0.03 0.06 0.02 -0.04 1.46 1.47 2wm1A1 LYS 256 HG3 -0.01 -0.00 0.00 -0.04 1.46 1.41 2wm1A1 LYS 256 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 2wm1A1 LYS 256 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 2wm1A1 LYS 256 HE2 -0.06 0.05 -0.07 -0.04 2.99 2.88 2wm1A1 LYS 256 HE3 -0.06 -0.01 -0.18 -0.04 2.99 2.70 2wm1A1 LYS 257 H -0.10 0.61 -0.40 -0.55 8.42 7.98 2wm1A1 LYS 257 HA -0.15 0.06 0.39 -0.75 4.32 3.86 2wm1A1 LYS 257 HB2 -0.42 0.13 -0.03 -0.04 1.87 1.52 2wm1A1 LYS 257 HB3 -0.35 0.01 0.04 -0.04 1.79 1.44 2wm1A1 LYS 257 HG2 -0.12 0.00 0.01 -0.04 1.46 1.31 2wm1A1 LYS 257 HG3 -0.10 -0.10 -0.03 -0.04 1.46 1.18 2wm1A1 LYS 257 HD2 -0.12 0.04 -0.01 -0.04 1.69 1.56 2wm1A1 LYS 257 HD3 -0.09 0.02 0.01 -0.04 1.68 1.57 2wm1A1 LYS 257 HE2 -0.03 0.03 0.02 -0.04 2.99 2.98 2wm1A1 LYS 257 HE3 -0.04 -0.02 0.06 -0.04 2.99 2.95 2wm1A1 TYR 258 H 0.08 0.51 -0.32 -0.55 8.29 8.01 2wm1A1 TYR 258 HA -0.02 0.20 0.64 -0.75 4.56 4.62 2wm1A1 TYR 258 HB2 0.10 0.06 0.05 -0.04 3.06 3.23 2wm1A1 TYR 258 HB3 -0.01 -0.06 0.08 -0.04 2.98 2.95 2wm1A1 TYR 258 HD2 0.05 0.06 -0.11 -0.04 7.15 7.12 2wm1A1 TYR 258 HE2 0.04 0.09 -0.25 -0.04 6.85 6.69 2wm1A1 LEU 259 H 0.01 0.34 -0.31 -0.55 8.37 7.86 2wm1A1 LEU 259 HA -0.18 -0.04 0.57 -0.75 4.35 3.95 2wm1A1 LEU 259 HB2 -0.04 0.06 0.17 -0.04 1.64 1.78 2wm1A1 LEU 259 HB3 -0.07 0.20 0.09 -0.04 1.64 1.82 2wm1A1 LEU 259 HG 0.12 -0.05 0.01 -0.04 1.64 1.68 2wm1A1 LEU 259 HD13 -0.00 0.00 0.04 -0.04 0.93 0.92 2wm1A1 LEU 259 HD23 0.20 -0.00 -0.09 -0.04 0.89 0.96 2wm1A1 GLY 260 H -0.45 0.14 0.27 -0.55 8.43 7.84 2wm1A1 GLY 260 HA2 -0.26 0.05 0.42 -0.51 4.01 3.71 2wm1A1 GLY 260 HA3 -0.17 0.16 0.84 -0.51 4.01 4.33 2wm1A1 SER 261 H -0.32 0.43 0.02 -0.55 8.46 8.04 2wm1A1 SER 261 HA -0.08 0.18 0.67 -0.75 4.49 4.51 2wm1A1 SER 261 HB2 -0.09 0.14 0.13 -0.04 3.95 4.08 2wm1A1 SER 261 HB3 -0.13 -0.04 0.05 -0.04 3.93 3.77 2wm1A1 PHE 262 H -0.69 0.08 0.10 -0.55 8.34 7.28 2wm1A1 PHE 262 HA 0.03 0.20 0.79 -0.75 4.62 4.89 2wm1A1 PHE 262 HB2 0.18 0.07 0.11 -0.04 3.15 3.47 2wm1A1 PHE 262 HB3 -0.31 0.03 -0.09 -0.04 3.06 2.65 2wm1A1 PHE 262 HD2 -0.29 0.14 -0.21 -0.04 7.28 6.88 2wm1A1 PHE 262 HE2 -0.14 -0.02 -0.13 -0.04 7.38 7.05 2wm1A1 PHE 262 HZ -0.29 -0.06 -0.10 -0.04 7.32 6.84 2wm1A1 TYR 263 H 0.47 0.77 0.44 -0.55 8.29 9.42 2wm1A1 TYR 263 HA -0.01 0.28 0.95 -0.75 4.56 5.02 2wm1A1 TYR 263 HB2 -0.20 -0.06 0.08 -0.04 3.06 2.84 2wm1A1 TYR 263 HB3 -0.13 -0.01 0.00 -0.04 2.98 2.80 2wm1A1 TYR 263 HD2 0.07 -0.00 -0.14 -0.04 7.15 7.04 2wm1A1 TYR 263 HE2 0.12 0.06 -0.03 -0.04 6.85 6.96 2wm1A1 THR 264 H 0.15 0.68 0.41 -0.55 8.28 8.96 2wm1A1 THR 264 HA 0.23 0.06 0.73 -0.75 4.39 4.66 2wm1A1 THR 264 HB 0.19 -0.17 0.05 -0.04 4.32 4.35 2wm1A1 THR 264 HG23 0.32 0.02 -0.24 -0.04 1.22 1.28 2wm1A1 ASP 265 H 0.15 0.37 0.19 -0.55 8.40 8.56 2wm1A1 ASP 265 HA 0.07 0.33 0.88 -0.75 4.63 5.16 2wm1A1 ASP 265 HB2 0.12 0.03 0.20 -0.04 2.71 3.02 2wm1A1 ASP 265 HB3 0.21 0.11 0.04 -0.04 2.70 3.01 2wm1A1 ALA 266 H 0.07 0.26 0.22 -0.55 8.40 8.39 2wm1A1 ALA 266 HA 0.08 0.25 0.61 -0.75 4.34 4.53 2wm1A1 ALA 266 HB3 0.05 -0.01 -0.07 -0.04 1.41 1.35 2wm1A1 LEU 267 H 0.08 0.00 -0.34 -0.55 8.37 7.57 2wm1A1 LEU 267 HA -0.07 0.07 0.46 -0.75 4.35 4.05 2wm1A1 LEU 267 HB2 0.06 0.13 0.08 -0.04 1.64 1.87 2wm1A1 LEU 267 HB3 0.14 -0.16 0.17 -0.04 1.64 1.75 2wm1A1 LEU 267 HG 0.10 0.05 -0.01 -0.04 1.64 1.74 2wm1A1 LEU 267 HD13 -0.19 0.02 0.02 -0.04 0.93 0.74 2wm1A1 LEU 267 HD23 0.08 -0.01 -0.18 -0.04 0.89 0.74 2wm1A1 VAL 268 H -0.06 0.30 0.27 -0.55 8.24 8.21 2wm1A1 VAL 268 HA 0.10 0.25 0.76 -0.75 4.13 4.49 2wm1A1 VAL 268 HB 0.08 -0.04 0.07 -0.04 2.12 2.19 2wm1A1 VAL 268 HG13 0.10 0.02 -0.38 -0.04 0.97 0.67 2wm1A1 VAL 268 HG23 0.06 0.06 -0.30 -0.04 0.95 0.72 2wm1A1 HIS 269 H -0.21 0.04 0.08 -0.55 8.41 7.77 2wm1A1 HIS 269 HA 0.05 -0.00 0.38 -0.75 4.63 4.31 2wm1A1 HIS 269 HB2 0.03 0.14 -0.31 -0.04 3.26 3.08 2wm1A1 HIS 269 HB3 0.04 0.00 -0.05 -0.04 3.20 3.15 2wm1A1 HIS 269 HD2 0.06 -0.03 -0.06 -0.04 6.97 6.90 2wm1A1 HIS 269 HE1 0.08 0.03 -0.05 -0.04 7.75 7.76 2wm1A1 ASP 270 H 0.10 0.78 0.38 -0.55 8.40 9.11 2wm1A1 ASP 270 HA 0.05 0.29 0.97 -0.75 4.63 5.19 2wm1A1 ASP 270 HB2 0.04 0.05 0.18 -0.04 2.71 2.93 2wm1A1 ASP 270 HB3 0.02 -0.15 0.08 -0.04 2.70 2.61 2wm1A1 PRO 271 HA -0.01 0.10 0.49 -0.51 4.44 4.51 2wm1A1 PRO 271 HB2 -0.04 0.03 -0.04 -0.04 2.28 2.18 2wm1A1 PRO 271 HB3 -0.04 0.14 0.08 -0.04 2.02 2.16 2wm1A1 PRO 271 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.09 2wm1A1 PRO 271 HG3 -0.01 0.13 0.11 -0.04 2.03 2.21 2wm1A1 PRO 271 HD2 0.01 0.08 0.27 -0.04 3.68 4.01 2wm1A1 PRO 271 HD3 0.02 0.24 0.24 -0.04 3.65 4.11 2wm1A1 LEU 272 H -0.00 0.17 -0.06 -0.55 8.37 7.93 2wm1A1 LEU 272 HA -0.01 0.10 0.56 -0.75 4.35 4.25 2wm1A1 LEU 272 HB2 -0.00 -0.02 0.04 -0.04 1.64 1.62 2wm1A1 LEU 272 HB3 0.00 0.05 -0.02 -0.04 1.64 1.63 2wm1A1 LEU 272 HG -0.01 -0.03 0.06 -0.04 1.64 1.62 2wm1A1 LEU 272 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 2wm1A1 LEU 272 HD23 -0.00 0.01 0.03 -0.04 0.89 0.88 2wm1A1 SER 273 H 0.02 0.09 -0.39 -0.55 8.46 7.63 2wm1A1 SER 273 HA 0.04 0.08 0.50 -0.75 4.49 4.36 2wm1A1 SER 273 HB2 0.05 0.08 0.15 -0.04 3.95 4.18 2wm1A1 SER 273 HB3 0.05 0.04 0.00 -0.04 3.93 3.98 2wm1A1 LEU 274 H 0.04 0.48 -0.06 -0.55 8.37 8.28 2wm1A1 LEU 274 HA 0.09 0.06 0.49 -0.75 4.35 4.24 2wm1A1 LEU 274 HB2 0.07 -0.02 -0.02 -0.04 1.64 1.63 2wm1A1 LEU 274 HB3 0.04 0.04 0.04 -0.04 1.64 1.72 2wm1A1 LEU 274 HG 0.27 0.00 -0.25 -0.04 1.64 1.61 2wm1A1 LEU 274 HD13 0.12 0.01 0.00 -0.04 0.93 1.02 2wm1A1 LEU 274 HD23 0.15 0.00 -0.16 -0.04 0.89 0.84 2wm1A1 LYS 275 H 0.02 0.53 -0.20 -0.55 8.42 8.21 2wm1A1 LYS 275 HA 0.16 0.03 0.48 -0.75 4.32 4.24 2wm1A1 LYS 275 HB2 -0.06 0.01 0.11 -0.04 1.87 1.89 2wm1A1 LYS 275 HB3 0.01 0.07 0.13 -0.04 1.79 1.96 2wm1A1 LYS 275 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 2wm1A1 LYS 275 HG3 0.04 0.01 -0.15 -0.04 1.46 1.32 2wm1A1 LYS 275 HD2 0.19 -0.03 0.06 -0.04 1.69 1.86 2wm1A1 LYS 275 HD3 -0.08 -0.03 -0.00 -0.04 1.68 1.53 2wm1A1 LYS 275 HE2 0.16 0.03 -0.03 -0.04 2.99 3.11 2wm1A1 LYS 275 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 2wm1A1 LEU 276 H 0.06 0.43 -0.18 -0.55 8.37 8.14 2wm1A1 LEU 276 HA 0.06 0.03 0.37 -0.75 4.35 4.06 2wm1A1 LEU 276 HB2 0.08 -0.01 0.10 -0.04 1.64 1.76 2wm1A1 LEU 276 HB3 0.08 0.08 0.11 -0.04 1.64 1.87 2wm1A1 LEU 276 HG 0.08 0.01 -0.35 -0.04 1.64 1.34 2wm1A1 LEU 276 HD13 0.06 -0.00 0.02 -0.04 0.93 0.97 2wm1A1 LEU 276 HD23 0.19 0.02 -0.17 -0.04 0.89 0.88 2wm1A1 LEU 277 H 0.09 0.49 -0.26 -0.55 8.37 8.14 2wm1A1 LEU 277 HA 0.09 0.01 0.37 -0.75 4.35 4.06 2wm1A1 LEU 277 HB2 0.09 0.06 0.10 -0.04 1.64 1.86 2wm1A1 LEU 277 HB3 0.10 0.09 0.15 -0.04 1.64 1.94 2wm1A1 LEU 277 HG 0.08 -0.01 -0.22 -0.04 1.64 1.45 2wm1A1 LEU 277 HD13 0.12 0.02 -0.03 -0.04 0.93 1.00 2wm1A1 LEU 277 HD23 0.09 0.02 -0.05 -0.04 0.89 0.92 2wm1A1 THR 278 H 0.12 0.51 -0.18 -0.55 8.28 8.17 2wm1A1 THR 278 HA 0.01 0.07 0.22 -0.75 4.39 3.94 2wm1A1 THR 278 HB -0.05 -0.09 -0.10 -0.04 4.32 4.04 2wm1A1 THR 278 HG23 0.07 0.06 -0.04 -0.04 1.22 1.27 2wm1A1 ASP 279 H 0.07 0.55 -0.22 -0.55 8.40 8.26 2wm1A1 ASP 279 HA 0.03 -0.04 0.34 -0.75 4.63 4.20 2wm1A1 ASP 279 HB2 0.04 0.13 0.16 -0.04 2.71 3.01 2wm1A1 ASP 279 HB3 0.02 -0.05 -0.00 -0.04 2.70 2.63 2wm1A1 VAL 280 H 0.03 0.37 -0.36 -0.55 8.24 7.73 2wm1A1 VAL 280 HA -0.01 0.10 0.66 -0.75 4.13 4.12 2wm1A1 VAL 280 HB 0.04 -0.01 0.14 -0.04 2.12 2.26 2wm1A1 VAL 280 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.78 2wm1A1 VAL 280 HG23 0.00 0.07 0.02 -0.04 0.95 1.00 2wm1A1 ILE 281 H 0.01 0.68 0.16 -0.55 8.25 8.55 2wm1A1 ILE 281 HA -0.14 -0.02 0.45 -0.75 4.18 3.72 2wm1A1 ILE 281 HB -0.01 0.09 0.02 -0.04 1.89 1.95 2wm1A1 ILE 281 HG12 0.10 -0.01 0.05 -0.04 1.49 1.60 2wm1A1 ILE 281 HG13 0.13 -0.04 -0.08 -0.04 1.21 1.18 2wm1A1 ILE 281 HG23 -0.15 -0.02 -0.09 -0.04 0.93 0.63 2wm1A1 ILE 281 HD13 0.12 -0.01 -0.11 -0.04 0.88 0.84 2wm1A1 GLY 282 H -0.04 0.30 -0.11 -0.55 8.43 8.02 2wm1A1 GLY 282 HA2 -0.07 0.06 0.32 -0.51 4.01 3.81 2wm1A1 GLY 282 HA3 -0.12 0.19 0.83 -0.51 4.01 4.41 2wm1A1 LYS 283 H -0.08 0.19 0.12 -0.55 8.42 8.10 2wm1A1 LYS 283 HA -0.14 0.08 0.49 -0.75 4.32 4.01 2wm1A1 LYS 283 HB2 -0.10 0.02 0.10 -0.04 1.87 1.85 2wm1A1 LYS 283 HB3 -0.16 -0.02 0.08 -0.04 1.79 1.65 2wm1A1 LYS 283 HG2 -0.36 -0.01 0.03 -0.04 1.46 1.08 2wm1A1 LYS 283 HG3 -0.11 0.05 -0.00 -0.04 1.46 1.35 2wm1A1 LYS 283 HD2 -0.08 0.03 0.02 -0.04 1.69 1.62 2wm1A1 LYS 283 HD3 -0.18 -0.08 0.03 -0.04 1.68 1.41 2wm1A1 LYS 283 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 2wm1A1 LYS 283 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.87 2wm1A1 ASP 284 H -0.09 0.10 -0.38 -0.55 8.40 7.48 2wm1A1 ASP 284 HA -0.03 0.10 0.53 -0.75 4.63 4.47 2wm1A1 ASP 284 HB2 -0.09 0.06 -0.01 -0.04 2.71 2.63 2wm1A1 ASP 284 HB3 -0.05 0.08 0.07 -0.04 2.70 2.76 2wm1A1 LYS 285 H -0.09 0.29 -0.49 -0.55 8.42 7.58 2wm1A1 LYS 285 HA -0.34 0.21 0.62 -0.75 4.32 4.06 2wm1A1 LYS 285 HB2 -0.20 0.08 -0.23 -0.04 1.87 1.48 2wm1A1 LYS 285 HB3 -0.33 0.04 0.14 -0.04 1.79 1.60 2wm1A1 LYS 285 HG2 -0.27 -0.24 -0.36 -0.04 1.46 0.55 2wm1A1 LYS 285 HG3 -0.33 0.09 0.02 -0.04 1.46 1.20 2wm1A1 LYS 285 HD2 -0.62 0.08 -0.31 -0.04 1.69 0.80 2wm1A1 LYS 285 HD3 -1.33 -0.07 -0.19 -0.04 1.68 0.04 2wm1A1 LYS 285 HE2 -0.50 0.03 -0.17 -0.04 2.99 2.31 2wm1A1 LYS 285 HE3 -0.38 0.01 -0.18 -0.04 2.99 2.39 2wm1A1 VAL 286 H 0.01 0.18 -0.15 -0.55 8.24 7.73 2wm1A1 VAL 286 HA 0.07 0.29 0.84 -0.75 4.13 4.58 2wm1A1 VAL 286 HB -0.01 -0.01 -0.01 -0.04 2.12 2.05 2wm1A1 VAL 286 HG13 0.06 -0.01 -0.30 -0.04 0.97 0.68 2wm1A1 VAL 286 HG23 0.02 0.04 -0.27 -0.04 0.95 0.69 2wm1A1 ILE 287 H 0.06 0.39 0.18 -0.55 8.25 8.33 2wm1A1 ILE 287 HA 0.02 0.29 0.93 -0.75 4.18 4.68 2wm1A1 ILE 287 HB -0.04 -0.10 -0.05 -0.04 1.89 1.66 2wm1A1 ILE 287 HG12 0.04 -0.01 -0.58 -0.04 1.49 0.90 2wm1A1 ILE 287 HG13 0.11 0.03 -0.51 -0.04 1.21 0.79 2wm1A1 ILE 287 HG23 -0.05 0.02 -0.20 -0.04 0.93 0.66 2wm1A1 ILE 287 HD13 -0.48 0.00 -0.24 -0.04 0.88 0.12 2wm1A1 LEU 288 H 0.01 0.80 0.32 -0.55 8.37 8.95 2wm1A1 LEU 288 HA 0.03 -0.16 0.54 -0.75 4.35 4.01 2wm1A1 LEU 288 HB2 0.01 0.03 0.19 -0.04 1.64 1.83 2wm1A1 LEU 288 HB3 0.00 0.27 0.37 -0.04 1.64 2.24 2wm1A1 LEU 288 HG -0.00 -0.04 -0.14 -0.04 1.64 1.42 2wm1A1 LEU 288 HD13 0.02 -0.07 0.05 -0.04 0.93 0.89 2wm1A1 LEU 288 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 2wm1A1 GLY 289 H 0.04 0.05 0.41 -0.55 8.43 8.38 2wm1A1 GLY 289 HA2 0.01 0.06 0.63 -0.51 4.01 4.20 2wm1A1 GLY 289 HA3 0.08 0.02 0.44 -0.51 4.01 4.04 2wm1A1 THR 290 H -0.01 0.24 0.30 -0.55 8.28 8.26 2wm1A1 THR 290 HA -0.00 0.11 0.71 -0.75 4.39 4.46 2wm1A1 THR 290 HB 0.00 0.02 0.09 -0.04 4.32 4.39 2wm1A1 THR 290 HG23 0.10 -0.12 -0.03 -0.04 1.22 1.12 2wm1A1 ASP 291 H -0.35 0.30 0.30 -0.55 8.40 8.11 2wm1A1 ASP 291 HA -0.49 0.08 0.23 -0.75 4.63 3.69 2wm1A1 ASP 291 HB2 -0.22 -0.07 -0.09 -0.04 2.71 2.28 2wm1A1 ASP 291 HB3 0.10 0.12 0.23 -0.04 2.70 3.11 2wm1A1 TYR 292 H 0.07 0.03 -0.15 -0.55 8.29 7.68 2wm1A1 TYR 292 HA -0.06 0.08 0.47 -0.75 4.56 4.31 2wm1A1 TYR 292 HB2 -0.04 0.03 0.06 -0.04 3.06 3.06 2wm1A1 TYR 292 HB3 -0.07 -0.02 0.11 -0.04 2.98 2.96 2wm1A1 TYR 292 HD2 -0.06 0.02 -0.17 -0.04 7.15 6.90 2wm1A1 TYR 292 HE2 -0.05 0.07 -0.05 -0.04 6.85 6.78 2wm1A1 PRO 293 HA -0.84 0.06 0.29 -0.51 4.44 3.45 2wm1A1 PRO 293 HB2 -0.43 -0.07 0.11 -0.04 2.28 1.85 2wm1A1 PRO 293 HB3 -1.15 0.07 -0.01 -0.04 2.02 0.88 2wm1A1 PRO 293 HG2 -0.32 -0.08 -0.08 -0.04 2.03 1.51 2wm1A1 PRO 293 HG3 -0.30 0.05 -0.12 -0.04 2.03 1.62 2wm1A1 PRO 293 HD2 -1.17 -0.01 0.20 -0.04 3.68 2.66 2wm1A1 PRO 293 HD3 -0.33 0.42 0.34 -0.04 3.65 4.04 2wm1A1 PHE 294 H -0.15 0.64 0.17 -0.55 8.34 8.44 2wm1A1 PHE 294 HA 0.03 0.14 0.58 -0.75 4.62 4.62 2wm1A1 PHE 294 HB2 0.20 0.10 0.12 -0.04 3.15 3.53 2wm1A1 PHE 294 HB3 0.16 -0.09 0.10 -0.04 3.06 3.19 2wm1A1 PHE 294 HD2 0.19 0.03 -0.09 -0.04 7.28 7.37 2wm1A1 PHE 294 HE2 -0.02 -0.03 -0.06 -0.04 7.38 7.23 2wm1A1 PHE 294 HZ 0.09 -0.05 -0.08 -0.04 7.32 7.25 2wm1A1 PRO 295 HA 0.13 0.14 0.36 -0.51 4.44 4.56 2wm1A1 PRO 295 HB2 0.18 0.03 0.00 -0.04 2.28 2.45 2wm1A1 PRO 295 HB3 0.08 0.03 0.13 -0.04 2.02 2.22 2wm1A1 PRO 295 HG2 0.27 -0.02 0.10 -0.04 2.03 2.34 2wm1A1 PRO 295 HG3 0.02 0.04 0.11 -0.04 2.03 2.15 2wm1A1 PRO 295 HD2 0.24 0.05 0.26 -0.04 3.68 4.19 2wm1A1 PRO 295 HD3 0.16 0.19 0.24 -0.04 3.65 4.20 2wm1A1 LEU 296 H 0.30 0.05 -0.27 -0.55 8.37 7.90 2wm1A1 LEU 296 HA 0.16 0.09 0.44 -0.75 4.35 4.28 2wm1A1 LEU 296 HB2 0.14 -0.08 0.05 -0.04 1.64 1.70 2wm1A1 LEU 296 HB3 0.18 0.03 -0.07 -0.04 1.64 1.73 2wm1A1 LEU 296 HG -0.75 -0.06 -0.01 -0.04 1.64 0.78 2wm1A1 LEU 296 HD13 -0.13 0.00 -0.04 -0.04 0.93 0.72 2wm1A1 LEU 296 HD23 -0.17 0.01 0.03 -0.04 0.89 0.72 2wm1A1 GLY 297 H 0.21 0.33 -0.63 -0.55 8.43 7.80 2wm1A1 GLY 297 HA2 0.19 -0.02 0.57 -0.51 4.01 4.24 2wm1A1 GLY 297 HA3 0.14 0.22 0.30 -0.51 4.01 4.16 2wm1A1 GLU 298 H 0.07 0.26 0.21 -0.55 8.60 8.59 2wm1A1 GLU 298 HA 0.12 0.06 0.67 -0.75 4.29 4.39 2wm1A1 GLU 298 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.15 2wm1A1 GLU 298 HB3 0.04 -0.01 0.06 -0.04 1.99 2.04 2wm1A1 GLU 298 HG2 0.05 -0.01 -0.31 -0.04 2.34 2.03 2wm1A1 GLU 298 HG3 0.04 0.00 0.03 -0.04 2.34 2.38 2wm1A1 LEU 299 H 0.09 0.10 0.12 -0.55 8.37 8.14 2wm1A1 LEU 299 HA 0.08 0.13 0.36 -0.75 4.35 4.16 2wm1A1 LEU 299 HB2 0.07 -0.08 0.12 -0.04 1.64 1.70 2wm1A1 LEU 299 HB3 0.05 0.02 -0.01 -0.04 1.64 1.66 2wm1A1 LEU 299 HG 0.09 0.13 -0.03 -0.04 1.64 1.79 2wm1A1 LEU 299 HD13 0.07 -0.01 0.03 -0.04 0.93 0.97 2wm1A1 LEU 299 HD23 0.06 -0.00 -0.02 -0.04 0.89 0.88 2wm1A1 GLU 300 H 0.05 -0.00 -0.06 -0.55 8.60 8.05 2wm1A1 GLU 300 HA 0.04 0.33 0.83 -0.75 4.29 4.73 2wm1A1 GLU 300 HB2 0.03 -0.15 0.17 -0.04 2.09 2.10 2wm1A1 GLU 300 HB3 0.03 0.14 0.06 -0.04 1.99 2.17 2wm1A1 GLU 300 HG2 0.04 -0.14 -0.10 -0.04 2.34 2.10 2wm1A1 GLU 300 HG3 0.03 -0.01 -0.00 -0.04 2.34 2.31 2wm1A1 PRO 301 HA 0.02 -0.13 0.23 -0.51 4.44 4.05 2wm1A1 PRO 301 HB2 -0.00 0.18 -0.05 -0.04 2.28 2.37 2wm1A1 PRO 301 HB3 0.00 -0.07 -0.03 -0.04 2.02 1.89 2wm1A1 PRO 301 HG2 -0.00 0.08 -0.02 -0.04 2.03 2.04 2wm1A1 PRO 301 HG3 0.04 0.02 -0.04 -0.04 2.03 2.01 2wm1A1 PRO 301 HD2 0.03 0.16 0.14 -0.04 3.68 3.96 2wm1A1 PRO 301 HD3 0.05 0.33 -0.32 -0.04 3.65 3.67 2wm1A1 GLY 302 H 0.02 -0.01 0.16 -0.55 8.43 8.06 2wm1A1 GLY 302 HA2 0.02 -0.10 0.37 -0.51 4.01 3.79 2wm1A1 GLY 302 HA3 0.02 0.52 0.45 -0.51 4.01 4.48 2wm1A1 LYS 303 H 0.02 0.56 -0.39 -0.55 8.42 8.06 2wm1A1 LYS 303 HA 0.02 0.11 0.35 -0.75 4.32 4.05 2wm1A1 LYS 303 HB2 0.02 0.09 0.04 -0.04 1.87 1.98 2wm1A1 LYS 303 HB3 0.03 0.02 0.13 -0.04 1.79 1.93 2wm1A1 LYS 303 HG2 0.02 -0.04 -0.35 -0.04 1.46 1.05 2wm1A1 LYS 303 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 2wm1A1 LYS 303 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 2wm1A1 LYS 303 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.61 2wm1A1 LYS 303 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2wm1A1 LYS 303 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2wm1A1 LEU 304 H 0.03 0.09 -0.09 -0.55 8.37 7.86 2wm1A1 LEU 304 HA 0.02 0.10 0.44 -0.75 4.35 4.15 2wm1A1 LEU 304 HB2 0.03 0.02 0.06 -0.04 1.64 1.71 2wm1A1 LEU 304 HB3 0.03 -0.04 -0.00 -0.04 1.64 1.59 2wm1A1 LEU 304 HG 0.04 0.01 -0.29 -0.04 1.64 1.36 2wm1A1 LEU 304 HD13 0.02 0.02 -0.20 -0.04 0.93 0.73 2wm1A1 LEU 304 HD23 0.03 0.02 -0.28 -0.04 0.89 0.63 2wm1A1 ILE 305 H 0.05 0.06 -0.27 -0.55 8.25 7.54 2wm1A1 ILE 305 HA 0.15 0.02 0.37 -0.75 4.18 3.96 2wm1A1 ILE 305 HB 0.06 0.14 0.13 -0.04 1.89 2.19 2wm1A1 ILE 305 HG12 0.11 0.02 -0.01 -0.04 1.49 1.57 2wm1A1 ILE 305 HG13 0.08 -0.12 -0.01 -0.04 1.21 1.12 2wm1A1 ILE 305 HG23 0.11 0.02 -0.11 -0.04 0.93 0.92 2wm1A1 ILE 305 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 2wm1A1 GLU 306 H 0.05 0.54 -0.10 -0.55 8.60 8.54 2wm1A1 GLU 306 HA 0.06 0.02 0.34 -0.75 4.29 3.95 2wm1A1 GLU 306 HB2 0.03 0.06 0.08 -0.04 2.09 2.21 2wm1A1 GLU 306 HB3 0.03 -0.05 0.07 -0.04 1.99 1.99 2wm1A1 GLU 306 HG2 0.03 -0.07 0.01 -0.04 2.34 2.27 2wm1A1 GLU 306 HG3 0.03 0.16 0.11 -0.04 2.34 2.61 2wm1A1 SER 307 H 0.02 0.29 -0.62 -0.55 8.46 7.61 2wm1A1 SER 307 HA -0.00 0.07 0.46 -0.75 4.49 4.26 2wm1A1 SER 307 HB2 -0.00 -0.11 0.14 -0.04 3.95 3.93 2wm1A1 SER 307 HB3 0.01 0.21 0.13 -0.04 3.93 4.23 2wm1A1 MET 308 H -0.02 0.48 -0.48 -0.55 8.47 7.91 2wm1A1 MET 308 HA -0.17 0.01 0.65 -0.75 4.52 4.25 2wm1A1 MET 308 HB2 -0.26 0.14 0.22 -0.04 2.15 2.21 2wm1A1 MET 308 HB3 -0.89 -0.18 0.05 -0.04 2.03 0.97 2wm1A1 MET 308 HG2 -0.06 0.31 0.11 -0.04 2.63 2.95 2wm1A1 MET 308 HG3 -0.33 -0.08 -0.00 -0.04 2.56 2.11 2wm1A1 MET 308 HE3 -0.30 -0.03 -0.03 -0.04 2.10 1.70 2wm1A1 GLU 309 H -0.10 0.21 0.23 -0.55 8.60 8.40 2wm1A1 GLU 309 HA -0.02 0.16 0.43 -0.75 4.29 4.10 2wm1A1 GLU 309 HB2 -0.02 0.00 0.11 -0.04 2.09 2.14 2wm1A1 GLU 309 HB3 -0.03 0.06 0.12 -0.04 1.99 2.10 2wm1A1 GLU 309 HG2 -0.05 0.01 -0.12 -0.04 2.34 2.13 2wm1A1 GLU 309 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.27 2wm1A1 GLU 310 H -0.21 0.00 -0.29 -0.55 8.60 7.56 2wm1A1 GLU 310 HA -0.02 0.11 0.39 -0.75 4.29 4.01 2wm1A1 GLU 310 HB2 -0.32 -0.02 0.02 -0.04 2.09 1.72 2wm1A1 GLU 310 HB3 -0.03 0.01 0.06 -0.04 1.99 2.00 2wm1A1 GLU 310 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 2wm1A1 GLU 310 HG3 -0.08 -0.07 -0.03 -0.04 2.34 2.11 2wm1A1 PHE 311 H 0.00 0.46 -0.49 -0.55 8.34 7.76 2wm1A1 PHE 311 HA 0.00 0.08 0.68 -0.75 4.62 4.63 2wm1A1 PHE 311 HB2 0.01 0.21 0.10 -0.04 3.15 3.42 2wm1A1 PHE 311 HB3 0.01 -0.05 -0.05 -0.04 3.06 2.93 2wm1A1 PHE 311 HD2 0.01 0.11 -0.17 -0.04 7.28 7.18 2wm1A1 PHE 311 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.27 2wm1A1 PHE 311 HZ 0.01 0.03 -0.12 -0.04 7.32 7.20 2wm1A1 ASP 312 H 0.11 0.07 0.18 -0.55 8.40 8.22 2wm1A1 ASP 312 HA 0.07 0.27 0.67 -0.75 4.63 4.88 2wm1A1 ASP 312 HB2 0.03 -0.12 0.23 -0.04 2.71 2.81 2wm1A1 ASP 312 HB3 0.04 0.13 0.14 -0.04 2.70 2.97 2wm1A1 GLU 313 H 0.03 0.17 0.20 -0.55 8.60 8.46 2wm1A1 GLU 313 HA 0.04 0.18 0.23 -0.75 4.29 3.99 2wm1A1 GLU 313 HB2 0.02 -0.01 0.18 -0.04 2.09 2.24 2wm1A1 GLU 313 HB3 0.01 0.03 -0.00 -0.04 1.99 1.99 2wm1A1 GLU 313 HG2 0.02 0.02 0.04 -0.04 2.34 2.37 2wm1A1 GLU 313 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 2wm1A1 GLU 314 H 0.01 0.03 -0.11 -0.55 8.60 7.97 2wm1A1 GLU 314 HA -0.00 0.14 0.42 -0.75 4.29 4.10 2wm1A1 GLU 314 HB2 -0.00 0.05 0.08 -0.04 2.09 2.17 2wm1A1 GLU 314 HB3 -0.01 -0.06 0.08 -0.04 1.99 1.97 2wm1A1 GLU 314 HG2 -0.02 0.02 -0.32 -0.04 2.34 1.98 2wm1A1 GLU 314 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 2wm1A1 THR 315 H -0.02 0.02 -0.29 -0.55 8.28 7.44 2wm1A1 THR 315 HA -0.10 0.11 0.54 -0.75 4.39 4.18 2wm1A1 THR 315 HB -0.09 0.10 0.10 -0.04 4.32 4.39 2wm1A1 THR 315 HG23 -0.63 0.02 -0.06 -0.04 1.22 0.51 2wm1A1 LYS 316 H 0.02 0.55 -0.11 -0.55 8.42 8.33 2wm1A1 LYS 316 HA 0.03 0.01 0.47 -0.75 4.32 4.07 2wm1A1 LYS 316 HB2 0.05 0.06 0.08 -0.04 1.87 2.02 2wm1A1 LYS 316 HB3 0.05 -0.01 -0.05 -0.04 1.79 1.75 2wm1A1 LYS 316 HG2 0.20 0.00 -0.05 -0.04 1.46 1.57 2wm1A1 LYS 316 HG3 0.18 0.05 -0.06 -0.04 1.46 1.59 2wm1A1 LYS 316 HD2 0.07 -0.09 -0.07 -0.04 1.69 1.56 2wm1A1 LYS 316 HD3 0.08 -0.06 -0.03 -0.04 1.68 1.63 2wm1A1 LYS 316 HE2 0.13 0.02 0.08 -0.04 2.99 3.17 2wm1A1 LYS 316 HE3 0.15 0.20 0.01 -0.04 2.99 3.31 2wm1A1 ASN 317 H -0.00 0.37 -0.34 -0.55 8.53 8.01 2wm1A1 ASN 317 HA 0.00 0.07 0.45 -0.75 4.76 4.53 2wm1A1 ASN 317 HB2 -0.00 0.09 0.19 -0.04 2.88 3.12 2wm1A1 ASN 317 HB3 -0.00 -0.04 0.01 -0.04 2.79 2.72 2wm1A1 ASN 317 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.94 2wm1A1 ASN 317 HD22 0.00 -0.08 -0.05 -0.04 7.74 7.57 2wm1A1 LYS 318 H -0.03 0.46 -0.09 -0.55 8.42 8.21 2wm1A1 LYS 318 HA -0.00 -0.11 0.62 -0.75 4.32 4.07 2wm1A1 LYS 318 HB2 -0.06 0.16 0.31 -0.04 1.87 2.24 2wm1A1 LYS 318 HB3 -0.03 0.11 0.08 -0.04 1.79 1.90 2wm1A1 LYS 318 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.43 2wm1A1 LYS 318 HG3 -0.02 0.03 0.09 -0.04 1.46 1.51 2wm1A1 LYS 318 HD2 -0.05 -0.08 -0.10 -0.04 1.69 1.42 2wm1A1 LYS 318 HD3 -0.07 0.12 -0.02 -0.04 1.68 1.67 2wm1A1 LYS 318 HE2 -0.04 -0.06 -0.11 -0.04 2.99 2.73 2wm1A1 LYS 318 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.92 2wm1A1 LEU 319 H -0.05 0.56 -0.04 -0.55 8.37 8.29 2wm1A1 LEU 319 HA -0.01 0.27 0.45 -0.75 4.35 4.31 2wm1A1 LEU 319 HB2 0.01 0.06 0.14 -0.04 1.64 1.80 2wm1A1 LEU 319 HB3 0.01 -0.13 0.02 -0.04 1.64 1.50 2wm1A1 LEU 319 HG -0.15 0.34 0.16 -0.04 1.64 1.95 2wm1A1 LEU 319 HD13 -0.27 -0.05 -0.08 -0.04 0.93 0.50 2wm1A1 LEU 319 HD23 -0.11 -0.00 0.01 -0.04 0.89 0.75 2wm1A1 LYS 320 H 0.00 0.59 -0.08 -0.55 8.42 8.38 2wm1A1 LYS 320 HA 0.01 -0.00 0.61 -0.75 4.32 4.18 2wm1A1 LYS 320 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 2wm1A1 LYS 320 HB3 0.00 -0.04 0.05 -0.04 1.79 1.77 2wm1A1 LYS 320 HG2 0.02 -0.15 0.06 -0.04 1.46 1.36 2wm1A1 LYS 320 HG3 0.03 0.23 0.10 -0.04 1.46 1.78 2wm1A1 LYS 320 HD2 0.01 0.27 0.04 -0.04 1.69 1.97 2wm1A1 LYS 320 HD3 0.03 -0.08 -0.00 -0.04 1.68 1.59 2wm1A1 LYS 320 HE2 0.01 -0.05 -0.12 -0.04 2.99 2.79 2wm1A1 LYS 320 HE3 0.01 0.03 -0.13 -0.04 2.99 2.85 2wm1A1 ALA 321 H 0.00 0.28 -0.10 -0.55 8.40 8.04 2wm1A1 ALA 321 HA -0.00 0.07 0.70 -0.75 4.34 4.36 2wm1A1 ALA 321 HB3 -0.00 0.03 -0.04 -0.04 1.41 1.35 2wm1A1 GLY 322 H 0.00 0.44 0.38 -0.55 8.43 8.71 2wm1A1 GLY 322 HA2 0.01 0.06 0.29 -0.51 4.01 3.87 2wm1A1 GLY 322 HA3 0.01 0.02 0.37 -0.51 4.01 3.90 2wm1A1 ASN 323 H 0.03 0.62 0.05 -0.55 8.53 8.68 2wm1A1 ASN 323 HA 0.13 0.10 0.53 -0.75 4.76 4.76 2wm1A1 ASN 323 HB2 0.06 0.12 -0.02 -0.04 2.88 2.99 2wm1A1 ASN 323 HB3 0.18 -0.03 -0.27 -0.04 2.79 2.63 2wm1A1 ASN 323 HD21 -0.02 0.35 0.03 -0.04 7.03 7.35 2wm1A1 ASN 323 HD22 0.03 0.48 -0.09 -0.04 7.74 8.12 2wm1A1 ALA 324 H 0.02 0.16 -0.34 -0.55 8.40 7.70 2wm1A1 ALA 324 HA 0.02 0.03 0.35 -0.75 4.34 3.99 2wm1A1 ALA 324 HB3 -0.00 0.04 -0.04 -0.04 1.41 1.37 2wm1A1 LEU 325 H 0.02 0.43 -0.21 -0.55 8.37 8.06 2wm1A1 LEU 325 HA -0.00 0.01 0.29 -0.75 4.35 3.89 2wm1A1 LEU 325 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 2wm1A1 LEU 325 HB3 0.00 0.18 -0.06 -0.04 1.64 1.73 2wm1A1 LEU 325 HG 0.00 0.06 -0.04 -0.04 1.64 1.63 2wm1A1 LEU 325 HD13 -0.00 -0.07 -0.13 -0.04 0.93 0.69 2wm1A1 LEU 325 HD23 -0.01 0.01 -0.28 -0.04 0.89 0.57 2wm1A1 ALA 326 H 0.04 0.42 -0.19 -0.55 8.40 8.13 2wm1A1 ALA 326 HA 0.03 0.04 0.52 -0.75 4.34 4.18 2wm1A1 ALA 326 HB3 0.13 0.01 0.08 -0.04 1.41 1.59 2wm1A1 PHE 327 H 0.00 0.55 -0.11 -0.55 8.34 8.23 2wm1A1 PHE 327 HA -0.33 0.04 0.38 -0.75 4.62 3.95 2wm1A1 PHE 327 HB2 -1.30 -0.02 0.00 -0.04 3.15 1.80 2wm1A1 PHE 327 HB3 -0.36 0.04 0.08 -0.04 3.06 2.77 2wm1A1 PHE 327 HD2 -0.33 0.02 -0.19 -0.04 7.28 6.74 2wm1A1 PHE 327 HE2 -0.06 -0.05 -0.40 -0.04 7.38 6.83 2wm1A1 PHE 327 HZ 0.04 0.01 -0.55 -0.04 7.32 6.78 2wm1A1 LEU 328 H -0.05 0.47 -0.27 -0.55 8.37 7.97 2wm1A1 LEU 328 HA -0.41 0.11 0.53 -0.75 4.35 3.83 2wm1A1 LEU 328 HB2 -0.05 0.05 0.01 -0.04 1.64 1.61 2wm1A1 LEU 328 HB3 -0.09 -0.02 -0.01 -0.04 1.64 1.48 2wm1A1 LEU 328 HG 0.08 -0.03 -0.12 -0.04 1.64 1.53 2wm1A1 LEU 328 HD13 -0.02 -0.03 -0.17 -0.04 0.93 0.67 2wm1A1 LEU 328 HD23 -0.17 -0.00 -0.17 -0.04 0.89 0.51 2wm1A1 GLY 329 H -0.07 0.26 -0.36 -0.55 8.43 7.71 2wm1A1 GLY 329 HA2 -0.03 -0.02 0.31 -0.51 4.01 3.76 2wm1A1 GLY 329 HA3 -0.05 0.09 0.45 -0.51 4.01 3.98 2wm1A1 LEU 330 H -0.03 0.44 0.04 -0.55 8.37 8.27 2wm1A1 LEU 330 HA -0.01 0.19 0.79 -0.75 4.35 4.56 2wm1A1 LEU 330 HB2 -0.02 -0.06 -0.06 -0.04 1.64 1.46 2wm1A1 LEU 330 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.50 2wm1A1 LEU 330 HG -0.04 0.19 -0.36 -0.04 1.64 1.40 2wm1A1 LEU 330 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.77 2wm1A1 LEU 330 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.86 2wm1A1 GLU 331 H -0.00 0.17 0.12 -0.55 8.60 8.33 2wm1A1 GLU 331 HA -0.00 0.02 0.39 -0.75 4.29 3.95 2wm1A1 GLU 331 HB2 -0.00 0.04 0.16 -0.04 2.09 2.25 2wm1A1 GLU 331 HB3 -0.00 -0.04 -0.06 -0.04 1.99 1.85 2wm1A1 GLU 331 HG2 -0.00 0.08 0.01 -0.04 2.34 2.39 2wm1A1 GLU 331 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 2wm1A1 ARG 332 H 0.00 0.13 0.09 -0.55 8.46 8.12 2wm1A1 ARG 332 HA -0.00 0.10 -0.04 -0.75 4.34 3.64 2wm1A1 ARG 332 HB2 -0.00 -0.02 0.05 -0.04 1.90 1.90 2wm1A1 ARG 332 HB3 0.00 -0.01 0.04 -0.04 1.80 1.79 2wm1A1 ARG 332 HG2 0.01 0.06 0.03 -0.04 1.67 1.72 2wm1A1 ARG 332 HG3 0.00 0.01 0.08 -0.04 1.67 1.72 2wm1A1 ARG 332 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 2wm1A1 ARG 332 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16