============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. TRP 20 1.040 46.425 38.591 16.943 -99.200 -91.000 TRP6 20 1.020 47.635 37.758 18.804 -99.200 -91.000 TYR 52 0.840 28.121 41.228 28.360 -99.200 -91.000 PHE 57 1.000 40.160 37.022 14.215 -99.200 -91.000 TRP 64 1.040 39.005 42.003 1.555 -99.200 -91.000 TRP6 64 1.020 40.632 40.778 2.756 -99.200 -91.000 PHE 70 1.000 29.124 35.475 17.219 -99.200 -91.000 PHE 80 1.000 18.501 29.160 22.209 -99.200 -91.000 TRP 81 1.040 25.175 26.032 21.292 -99.200 -91.000 TRP6 81 1.020 26.415 24.020 21.139 -99.200 -91.000 HIS 89 0.900 26.574 13.183 12.731 -99.200 -91.000 TYR 108 0.840 21.986 30.750 10.031 -99.200 -91.000 PHE 109 1.000 23.934 38.103 7.568 -99.200 -91.000 PHE 117 1.000 22.406 35.559 22.881 -99.200 -91.000 TYR 120 0.840 24.470 38.215 27.142 -99.200 -91.000 PHE 123 1.000 30.731 43.324 14.998 -99.200 -91.000 TYR 137 0.840 29.264 48.617 13.568 -99.200 -91.000 TYR 139 0.840 25.968 40.112 13.812 -99.200 -91.000 TRP 146 1.040 25.089 32.119 19.311 -99.200 -91.000 TRP6 146 1.020 22.776 32.630 19.360 -99.200 -91.000 PHE 153 1.000 16.704 29.648 8.522 -99.200 -91.000 PHE 164 1.000 17.171 17.983 -2.976 -99.200 -91.000 TYR 174 0.840 24.917 17.548 10.967 -99.200 -91.000 TYR 176 0.840 28.918 21.829 13.220 -99.200 -91.000 TYR 181 0.840 28.983 19.756 6.538 -99.200 -91.000 HIS 191 0.900 26.384 14.470 -4.548 -99.200 -91.000 HIS 201 0.900 13.811 22.273 -4.093 -99.200 -91.000 TRP 205 1.040 11.885 28.560 1.048 -99.200 -91.000 TRP6 205 1.020 10.225 28.972 2.681 -99.200 -91.000 TRP 208 1.040 40.920 23.593 2.828 -99.200 -91.000 TRP6 208 1.020 38.836 23.278 3.911 -99.200 -91.000 TYR 211 0.840 33.363 21.029 -8.681 -99.200 -91.000 HIS 214 0.900 34.077 11.843 -3.580 -99.200 -91.000 TRP 218 1.040 36.803 10.986 4.010 -99.200 -91.000 TRP6 218 1.020 35.358 12.355 5.284 -99.200 -91.000 TRP 231 1.040 64.542 -6.316 9.588 -99.200 -91.000 TRP6 231 1.020 63.073 -4.711 10.508 -99.200 -91.000 TRP 245 1.040 52.297 5.141 20.794 -99.200 -91.000 TRP6 245 1.020 51.761 4.712 18.538 -99.200 -91.000 TYR 250 0.840 45.769 -0.406 16.176 -99.200 -91.000 HIS 291 0.900 37.400 -5.664 20.155 -99.200 -91.000 TYR 294 0.840 32.489 0.517 20.099 -99.200 -91.000 TYR 295 0.840 31.015 10.911 19.332 -99.200 -91.000 TRP 313 1.040 51.613 19.397 7.497 -99.200 -91.000 TRP6 313 1.020 52.267 20.660 9.390 -99.200 -91.000 TYR 315 0.840 43.932 13.614 10.182 -99.200 -91.000 TYR 318 0.840 43.617 11.970 21.679 -99.200 -91.000 PHE 322 1.000 49.216 8.933 23.307 -99.200 -91.000 TYR 330 0.840 46.542 19.166 3.769 -99.200 -91.000 TRP 353 1.040 32.726 10.791 15.655 -99.200 -91.000 TRP6 353 1.020 34.897 11.344 14.896 -99.200 -91.000 PHE 359 1.000 41.898 20.520 14.807 -99.200 -91.000 TRP 368 1.040 46.630 29.085 14.901 -99.200 -91.000 TRP6 368 1.020 46.649 27.640 13.031 -99.200 -91.000 TRP 371 1.040 52.136 34.942 10.158 -99.200 -91.000 TRP6 371 1.020 52.309 36.532 8.416 -99.200 -91.000 TRP 372 1.040 43.753 32.542 13.185 -99.200 -91.000 TRP6 372 1.020 41.460 32.221 12.697 -99.200 -91.000 TYR 375 0.840 48.587 31.502 4.927 -99.200 -91.000 TRP 376 1.040 39.323 29.535 9.114 -99.200 -91.000 TRP6 376 1.020 40.339 27.757 10.301 -99.200 -91.000 TRP 380 1.040 33.110 25.050 10.157 -99.200 -91.000 TRP6 380 1.020 35.321 24.304 9.761 -99.200 -91.000 TRP 384 1.040 43.146 28.050 17.985 -99.200 -91.000 TRP6 384 1.020 42.253 28.342 15.813 -99.200 -91.000 PHE 386 1.000 48.113 28.209 19.734 -99.200 -91.000 TRP 396 1.040 56.734 5.643 18.638 -99.200 -91.000 TRP6 396 1.020 56.171 6.495 20.774 -99.200 -91.000 TYR 397 0.840 50.171 8.103 15.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m8qB1 ILE 5 HA 0.07 -0.11 0.25 -0.75 4.18 3.63 3m8qB1 ILE 5 HB 0.09 -0.04 0.07 -0.04 1.89 1.98 3m8qB1 ILE 5 HG12 0.12 0.07 0.02 -0.04 1.49 1.66 3m8qB1 ILE 5 HG13 0.10 0.03 -0.22 -0.04 1.21 1.08 3m8qB1 ILE 5 HG23 0.09 0.01 0.08 -0.04 0.93 1.07 3m8qB1 ILE 5 HD13 0.09 -0.02 0.02 -0.04 0.88 0.93 3m8qB1 GLU 6 H 0.06 0.14 0.13 -0.55 8.60 8.38 3m8qB1 GLU 6 HA 0.07 0.16 0.85 -0.75 4.29 4.61 3m8qB1 GLU 6 HB2 0.05 -0.04 0.09 -0.04 2.09 2.15 3m8qB1 GLU 6 HB3 0.05 0.04 -0.03 -0.04 1.99 2.00 3m8qB1 GLU 6 HG2 0.04 -0.03 -0.02 -0.04 2.34 2.28 3m8qB1 GLU 6 HG3 0.05 -0.03 0.05 -0.04 2.34 2.37 3m8qB1 THR 7 H 0.07 0.05 0.08 -0.55 8.28 7.93 3m8qB1 THR 7 HA 0.10 0.21 0.41 -0.75 4.39 4.35 3m8qB1 THR 7 HB 0.09 -0.05 -0.12 -0.04 4.32 4.20 3m8qB1 THR 7 HG23 0.09 0.05 -0.33 -0.04 1.22 0.98 3m8qB1 VAL 8 H 0.11 0.18 0.16 -0.55 8.24 8.15 3m8qB1 VAL 8 HA 0.10 0.17 0.69 -0.75 4.13 4.33 3m8qB1 VAL 8 HB 0.17 -0.06 0.13 -0.04 2.12 2.32 3m8qB1 VAL 8 HG13 0.21 0.02 -0.11 -0.04 0.97 1.05 3m8qB1 VAL 8 HG23 0.08 0.03 0.01 -0.04 0.95 1.03 3m8qB1 PRO 9 HA 0.08 -0.07 0.51 -0.51 4.44 4.45 3m8qB1 PRO 9 HB2 0.09 0.03 -0.05 -0.04 2.28 2.32 3m8qB1 PRO 9 HB3 0.08 -0.01 0.06 -0.04 2.02 2.10 3m8qB1 PRO 9 HG2 0.10 0.04 0.10 -0.04 2.03 2.23 3m8qB1 PRO 9 HG3 0.07 0.03 0.07 -0.04 2.03 2.16 3m8qB1 PRO 9 HD2 0.10 0.11 0.22 -0.04 3.68 4.07 3m8qB1 PRO 9 HD3 0.08 0.21 0.19 -0.04 3.65 4.08 3m8qB1 VAL 10 H 0.02 0.07 0.20 -0.55 8.24 7.98 3m8qB1 VAL 10 HA -0.26 0.19 0.84 -0.75 4.13 4.15 3m8qB1 VAL 10 HB -0.51 -0.05 0.04 -0.04 2.12 1.55 3m8qB1 VAL 10 HG13 -1.24 0.01 -0.06 -0.04 0.97 -0.36 3m8qB1 VAL 10 HG23 -0.36 0.02 -0.05 -0.04 0.95 0.52 3m8qB1 LYS 11 H 0.04 0.25 0.15 -0.55 8.42 8.30 3m8qB1 LYS 11 HA 0.10 0.16 0.84 -0.75 4.32 4.66 3m8qB1 LYS 11 HB2 0.11 0.01 -0.01 -0.04 1.87 1.94 3m8qB1 LYS 11 HB3 0.07 -0.04 -0.01 -0.04 1.79 1.77 3m8qB1 LYS 11 HG2 0.08 0.03 -0.15 -0.04 1.46 1.39 3m8qB1 LYS 11 HG3 0.11 -0.05 -0.50 -0.04 1.46 0.98 3m8qB1 LYS 11 HD2 0.09 0.01 -0.08 -0.04 1.69 1.67 3m8qB1 LYS 11 HD3 0.06 -0.02 -0.08 -0.04 1.68 1.60 3m8qB1 LYS 11 HE2 0.06 -0.01 -0.06 -0.04 2.99 2.93 3m8qB1 LYS 11 HE3 0.08 -0.02 -0.12 -0.04 2.99 2.88 3m8qB1 LEU 12 H 0.05 0.18 0.16 -0.55 8.37 8.22 3m8qB1 LEU 12 HA 0.04 0.11 0.75 -0.75 4.35 4.49 3m8qB1 LEU 12 HB2 -0.07 0.07 0.16 -0.04 1.64 1.76 3m8qB1 LEU 12 HB3 -0.08 0.16 0.12 -0.04 1.64 1.80 3m8qB1 LEU 12 HG -0.26 -0.12 -0.02 -0.04 1.64 1.20 3m8qB1 LEU 12 HD13 -0.78 0.01 -0.09 -0.04 0.93 0.03 3m8qB1 LEU 12 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.65 3m8qB1 LYS 13 H 0.03 -0.02 0.04 -0.55 8.42 7.92 3m8qB1 LYS 13 HA 0.02 -0.02 0.23 -0.75 4.32 3.80 3m8qB1 LYS 13 HB2 0.00 0.36 0.29 -0.04 1.87 2.49 3m8qB1 LYS 13 HB3 0.01 -0.20 0.04 -0.04 1.79 1.60 3m8qB1 LYS 13 HG2 -0.00 -0.05 0.09 -0.04 1.46 1.45 3m8qB1 LYS 13 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 3m8qB1 LYS 13 HD2 -0.01 0.08 0.07 -0.04 1.69 1.78 3m8qB1 LYS 13 HD3 -0.01 -0.08 0.04 -0.04 1.68 1.59 3m8qB1 LYS 13 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.93 3m8qB1 LYS 13 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.91 3m8qB1 PRO 14 HA 0.03 0.07 0.49 -0.51 4.44 4.51 3m8qB1 PRO 14 HB2 0.02 0.02 0.01 -0.04 2.28 2.28 3m8qB1 PRO 14 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 3m8qB1 PRO 14 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 3m8qB1 PRO 14 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 3m8qB1 PRO 14 HD2 0.01 0.11 0.20 -0.04 3.68 3.95 3m8qB1 PRO 14 HD3 0.01 0.11 0.15 -0.04 3.65 3.88 3m8qB1 GLY 15 H 0.01 0.00 -0.30 -0.55 8.43 7.60 3m8qB1 GLY 15 HA2 0.03 0.15 0.65 -0.51 4.01 4.33 3m8qB1 GLY 15 HA3 0.02 -0.09 0.27 -0.51 4.01 3.71 3m8qB1 MET 16 H 0.02 0.01 0.05 -0.55 8.47 8.00 3m8qB1 MET 16 HA 0.02 -0.09 0.41 -0.75 4.52 4.10 3m8qB1 MET 16 HB2 0.00 -0.14 -0.18 -0.04 2.15 1.79 3m8qB1 MET 16 HB3 -0.01 0.20 0.12 -0.04 2.03 2.29 3m8qB1 MET 16 HG2 0.01 0.13 0.01 -0.04 2.63 2.73 3m8qB1 MET 16 HG3 0.01 -0.11 0.06 -0.04 2.56 2.48 3m8qB1 MET 16 HE3 0.03 -0.00 -0.05 -0.04 2.10 2.03 3m8qB1 ASP 17 H 0.04 -0.02 0.10 -0.55 8.40 7.97 3m8qB1 ASP 17 HA 0.04 0.12 0.51 -0.75 4.63 4.54 3m8qB1 ASP 17 HB2 0.09 -0.09 0.08 -0.04 2.71 2.76 3m8qB1 ASP 17 HB3 0.12 0.07 0.02 -0.04 2.70 2.88 3m8qB1 GLY 18 H 0.07 0.03 0.11 -0.55 8.43 8.09 3m8qB1 GLY 18 HA2 -0.34 0.10 0.38 -0.51 4.01 3.65 3m8qB1 GLY 18 HA3 -0.46 0.03 0.33 -0.51 4.01 3.40 3m8qB1 PRO 19 HA 0.11 0.04 0.53 -0.51 4.44 4.61 3m8qB1 PRO 19 HB2 0.11 0.20 0.06 -0.04 2.28 2.61 3m8qB1 PRO 19 HB3 0.10 -0.14 0.02 -0.04 2.02 1.96 3m8qB1 PRO 19 HG2 0.11 0.12 0.08 -0.04 2.03 2.30 3m8qB1 PRO 19 HG3 0.10 -0.05 0.10 -0.04 2.03 2.14 3m8qB1 PRO 19 HD2 -0.08 0.10 0.27 -0.04 3.68 3.92 3m8qB1 PRO 19 HD3 -0.09 0.09 0.19 -0.04 3.65 3.79 3m8qB1 LYS 20 H 0.11 0.13 0.04 -0.55 8.42 8.15 3m8qB1 LYS 20 HA 0.11 0.15 0.75 -0.75 4.32 4.57 3m8qB1 LYS 20 HB2 0.08 -0.06 0.14 -0.04 1.87 1.99 3m8qB1 LYS 20 HB3 0.05 0.00 0.10 -0.04 1.79 1.90 3m8qB1 LYS 20 HG2 0.06 0.19 -0.13 -0.04 1.46 1.53 3m8qB1 LYS 20 HG3 0.20 0.03 -0.45 -0.04 1.46 1.20 3m8qB1 LYS 20 HD2 0.04 -0.07 -0.05 -0.04 1.69 1.58 3m8qB1 LYS 20 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.60 3m8qB1 LYS 20 HE2 -0.24 0.02 -0.21 -0.04 2.99 2.52 3m8qB1 LYS 20 HE3 0.09 -0.02 -0.13 -0.04 2.99 2.89 3m8qB1 VAL 21 H 0.09 0.66 0.01 -0.55 8.24 8.46 3m8qB1 VAL 21 HA 0.09 0.05 0.87 -0.75 4.13 4.38 3m8qB1 VAL 21 HB 0.08 0.07 0.05 -0.04 2.12 2.28 3m8qB1 VAL 21 HG13 0.11 0.03 0.04 -0.04 0.97 1.11 3m8qB1 VAL 21 HG23 0.09 -0.02 0.02 -0.04 0.95 1.00 3m8qB1 LYS 22 H 0.10 0.07 0.12 -0.55 8.42 8.15 3m8qB1 LYS 22 HA 0.05 0.08 0.36 -0.75 4.32 4.06 3m8qB1 LYS 22 HB2 0.14 -0.05 0.01 -0.04 1.87 1.93 3m8qB1 LYS 22 HB3 0.07 0.05 -0.06 -0.04 1.79 1.81 3m8qB1 LYS 22 HG2 0.04 0.05 -0.01 -0.04 1.46 1.51 3m8qB1 LYS 22 HG3 0.08 -0.00 0.07 -0.04 1.46 1.56 3m8qB1 LYS 22 HD2 0.08 -0.03 0.00 -0.04 1.69 1.69 3m8qB1 LYS 22 HD3 0.04 0.01 -0.03 -0.04 1.68 1.66 3m8qB1 LYS 22 HE2 0.03 0.02 -0.01 -0.04 2.99 3.00 3m8qB1 LYS 22 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 3m8qB1 GLN 23 H 0.03 0.15 0.10 -0.55 8.47 8.20 3m8qB1 GLN 23 HA 0.04 0.06 0.71 -0.75 4.36 4.41 3m8qB1 GLN 23 HB2 -0.01 0.05 0.07 -0.04 2.15 2.22 3m8qB1 GLN 23 HB3 -0.02 -0.06 0.13 -0.04 2.02 2.04 3m8qB1 GLN 23 HG2 -0.05 0.02 0.02 -0.04 2.40 2.35 3m8qB1 GLN 23 HG3 -0.05 0.10 -0.24 -0.04 2.39 2.16 3m8qB1 GLN 23 HE21 -0.70 0.23 0.22 -0.04 6.97 6.68 3m8qB1 GLN 23 HE22 -0.13 0.31 0.07 -0.04 7.69 7.90 3m8qB1 TRP 24 H 0.31 0.12 0.13 -0.55 7.97 7.99 3m8qB1 TRP 24 HA 0.07 0.04 0.41 -0.75 4.62 4.39 3m8qB1 TRP 24 HB2 0.26 -0.04 0.09 -0.04 3.23 3.51 3m8qB1 TRP 24 HB3 0.35 0.02 0.08 -0.04 3.23 3.65 3m8qB1 TRP 24 HD1 0.06 0.15 -0.10 -0.04 7.22 7.29 3m8qB1 TRP 24 HE1 -0.07 -0.07 -0.12 -0.04 10.20 9.90 3m8qB1 TRP 24 HE3 0.13 0.01 -0.03 -0.04 7.59 7.66 3m8qB1 TRP 24 HZ2 -0.01 -0.02 -0.03 -0.04 7.44 7.35 3m8qB1 TRP 24 HZ3 0.08 -0.03 -0.03 -0.04 7.13 7.10 3m8qB1 TRP 24 HH2 0.03 -0.11 -0.02 -0.04 7.19 7.04 3m8qB1 PRO 25 HA -0.14 0.01 0.47 -0.51 4.44 4.28 3m8qB1 PRO 25 HB2 -0.26 -0.02 0.03 -0.04 2.28 1.99 3m8qB1 PRO 25 HB3 -0.21 -0.01 0.10 -0.04 2.02 1.86 3m8qB1 PRO 25 HG2 -0.59 -0.02 0.08 -0.04 2.03 1.46 3m8qB1 PRO 25 HG3 -0.38 0.05 0.10 -0.04 2.03 1.76 3m8qB1 PRO 25 HD2 -2.16 0.05 0.17 -0.04 3.68 1.70 3m8qB1 PRO 25 HD3 -0.80 0.14 0.22 -0.04 3.65 3.17 3m8qB1 LEU 26 H -0.07 0.10 0.19 -0.55 8.37 8.05 3m8qB1 LEU 26 HA 0.01 0.19 0.89 -0.75 4.35 4.68 3m8qB1 LEU 26 HB2 -0.07 -0.03 0.06 -0.04 1.64 1.56 3m8qB1 LEU 26 HB3 -0.08 -0.09 0.06 -0.04 1.64 1.49 3m8qB1 LEU 26 HG -0.03 0.20 -0.04 -0.04 1.64 1.74 3m8qB1 LEU 26 HD13 -0.13 0.04 0.01 -0.04 0.93 0.82 3m8qB1 LEU 26 HD23 0.04 0.02 0.10 -0.04 0.89 1.00 3m8qB1 THR 27 H -0.08 0.15 0.16 -0.55 8.28 7.96 3m8qB1 THR 27 HA -0.08 0.13 0.54 -0.75 4.39 4.23 3m8qB1 THR 27 HB -0.06 -0.08 0.15 -0.04 4.32 4.29 3m8qB1 THR 27 HG23 -0.11 0.06 0.05 -0.04 1.22 1.18 3m8qB1 GLU 28 H -0.06 0.18 0.18 -0.55 8.60 8.35 3m8qB1 GLU 28 HA -0.08 0.10 0.42 -0.75 4.29 3.97 3m8qB1 GLU 28 HB2 -0.04 0.04 0.16 -0.04 2.09 2.21 3m8qB1 GLU 28 HB3 -0.04 -0.02 0.19 -0.04 1.99 2.08 3m8qB1 GLU 28 HG2 -0.04 0.02 -0.13 -0.04 2.34 2.15 3m8qB1 GLU 28 HG3 -0.05 -0.02 0.00 -0.04 2.34 2.22 3m8qB1 GLU 29 H -0.07 0.11 -0.04 -0.55 8.60 8.05 3m8qB1 GLU 29 HA -0.14 0.07 0.35 -0.75 4.29 3.82 3m8qB1 GLU 29 HB2 -0.00 0.10 0.03 -0.04 2.09 2.17 3m8qB1 GLU 29 HB3 0.01 0.00 0.09 -0.04 1.99 2.06 3m8qB1 GLU 29 HG2 -0.00 -0.09 0.04 -0.04 2.34 2.25 3m8qB1 GLU 29 HG3 -0.12 -0.00 -0.07 -0.04 2.34 2.11 3m8qB1 LYS 30 H -0.24 0.04 -0.41 -0.55 8.42 7.26 3m8qB1 LYS 30 HA -0.80 0.13 0.46 -0.75 4.32 3.35 3m8qB1 LYS 30 HB2 -0.18 -0.07 0.13 -0.04 1.87 1.71 3m8qB1 LYS 30 HB3 -0.22 0.03 0.06 -0.04 1.79 1.63 3m8qB1 LYS 30 HG2 -0.38 0.16 0.04 -0.04 1.46 1.24 3m8qB1 LYS 30 HG3 -0.26 -0.11 -0.03 -0.04 1.46 1.01 3m8qB1 LYS 30 HD2 -0.10 -0.17 0.09 -0.04 1.69 1.48 3m8qB1 LYS 30 HD3 -0.07 0.06 0.09 -0.04 1.68 1.72 3m8qB1 LYS 30 HE2 -0.09 0.02 -0.07 -0.04 2.99 2.81 3m8qB1 LYS 30 HE3 0.16 0.14 -0.02 -0.04 2.99 3.23 3m8qB1 ILE 31 H -0.18 0.47 -0.10 -0.55 8.25 7.89 3m8qB1 ILE 31 HA -0.12 0.07 0.39 -0.75 4.18 3.76 3m8qB1 ILE 31 HB -0.10 0.04 0.17 -0.04 1.89 1.95 3m8qB1 ILE 31 HG12 -0.08 0.10 -0.02 -0.04 1.49 1.45 3m8qB1 ILE 31 HG13 -0.10 -0.04 -0.10 -0.04 1.21 0.93 3m8qB1 ILE 31 HG23 -0.07 -0.02 -0.07 -0.04 0.93 0.74 3m8qB1 ILE 31 HD13 -0.07 -0.05 -0.23 -0.04 0.88 0.49 3m8qB1 LYS 32 H -0.15 0.53 0.00 -0.55 8.42 8.24 3m8qB1 LYS 32 HA -0.09 -0.01 0.34 -0.75 4.32 3.81 3m8qB1 LYS 32 HB2 -0.15 0.08 0.13 -0.04 1.87 1.88 3m8qB1 LYS 32 HB3 -0.09 -0.00 -0.01 -0.04 1.79 1.64 3m8qB1 LYS 32 HG2 -0.06 -0.02 0.03 -0.04 1.46 1.38 3m8qB1 LYS 32 HG3 -0.08 0.02 0.07 -0.04 1.46 1.43 3m8qB1 LYS 32 HD2 -0.06 -0.06 -0.14 -0.04 1.69 1.39 3m8qB1 LYS 32 HD3 -0.05 0.02 -0.03 -0.04 1.68 1.58 3m8qB1 LYS 32 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3m8qB1 LYS 32 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.93 3m8qB1 ALA 33 H -0.39 0.48 -0.23 -0.55 8.40 7.71 3m8qB1 ALA 33 HA -0.22 -0.02 0.38 -0.75 4.34 3.72 3m8qB1 ALA 33 HB3 -0.90 0.05 0.09 -0.04 1.41 0.61 3m8qB1 LEU 34 H -0.21 0.46 -0.26 -0.55 8.37 7.81 3m8qB1 LEU 34 HA -0.08 -0.00 0.39 -0.75 4.35 3.90 3m8qB1 LEU 34 HB2 -0.08 0.15 0.17 -0.04 1.64 1.84 3m8qB1 LEU 34 HB3 -0.03 -0.06 -0.03 -0.04 1.64 1.48 3m8qB1 LEU 34 HG -0.16 0.15 -0.02 -0.04 1.64 1.56 3m8qB1 LEU 34 HD13 -0.10 -0.03 -0.19 -0.04 0.93 0.56 3m8qB1 LEU 34 HD23 -0.08 0.01 -0.17 -0.04 0.89 0.61 3m8qB1 VAL 35 H -0.06 0.51 -0.04 -0.55 8.24 8.09 3m8qB1 VAL 35 HA 0.03 0.02 0.38 -0.75 4.13 3.80 3m8qB1 VAL 35 HB 0.02 -0.04 0.07 -0.04 2.12 2.12 3m8qB1 VAL 35 HG13 -0.01 0.05 -0.02 -0.04 0.97 0.94 3m8qB1 VAL 35 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.90 3m8qB1 GLU 36 H -0.05 0.50 -0.17 -0.55 8.60 8.34 3m8qB1 GLU 36 HA -0.01 -0.01 0.40 -0.75 4.29 3.92 3m8qB1 GLU 36 HB2 -0.03 0.15 0.18 -0.04 2.09 2.35 3m8qB1 GLU 36 HB3 0.01 0.00 0.02 -0.04 1.99 1.98 3m8qB1 GLU 36 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 3m8qB1 GLU 36 HG3 -0.01 0.01 0.02 -0.04 2.34 2.31 3m8qB1 ILE 37 H -0.03 0.52 -0.06 -0.55 8.25 8.14 3m8qB1 ILE 37 HA -0.01 0.00 0.36 -0.75 4.18 3.78 3m8qB1 ILE 37 HB -0.03 0.10 0.15 -0.04 1.89 2.08 3m8qB1 ILE 37 HG12 0.06 -0.01 0.02 -0.04 1.49 1.51 3m8qB1 ILE 37 HG13 0.03 -0.01 0.06 -0.04 1.21 1.26 3m8qB1 ILE 37 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 3m8qB1 ILE 37 HD13 0.07 -0.01 -0.27 -0.04 0.88 0.63 3m8qB1 CYS 38 H -0.06 0.66 -0.14 -0.55 8.50 8.42 3m8qB1 CYS 38 HA -0.23 0.00 0.39 -0.75 4.58 3.99 3m8qB1 CYS 38 HB2 -0.05 0.08 0.05 -0.04 2.97 3.01 3m8qB1 CYS 38 HB3 -0.67 -0.05 -0.08 -0.04 2.97 2.13 3m8qB1 THR 39 H -0.03 0.59 -0.15 -0.55 8.28 8.15 3m8qB1 THR 39 HA 0.02 -0.00 0.48 -0.75 4.39 4.13 3m8qB1 THR 39 HB -0.00 0.13 0.21 -0.04 4.32 4.61 3m8qB1 THR 39 HG23 0.00 -0.03 -0.02 -0.04 1.22 1.13 3m8qB1 GLU 40 H -0.03 0.48 -0.11 -0.55 8.60 8.39 3m8qB1 GLU 40 HA -0.02 -0.01 0.40 -0.75 4.29 3.90 3m8qB1 GLU 40 HB2 -0.02 0.19 0.18 -0.04 2.09 2.40 3m8qB1 GLU 40 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.92 3m8qB1 GLU 40 HG2 -0.00 0.03 0.07 -0.04 2.34 2.40 3m8qB1 GLU 40 HG3 0.00 -0.02 0.02 -0.04 2.34 2.31 3m8qB1 MET 41 H -0.11 0.45 -0.13 -0.55 8.47 8.14 3m8qB1 MET 41 HA -0.14 0.05 0.43 -0.75 4.52 4.11 3m8qB1 MET 41 HB2 -0.23 0.06 0.08 -0.04 2.15 2.02 3m8qB1 MET 41 HB3 -0.27 -0.08 -0.04 -0.04 2.03 1.60 3m8qB1 MET 41 HG2 -0.26 -0.02 -0.01 -0.04 2.63 2.30 3m8qB1 MET 41 HG3 -0.12 0.15 0.03 -0.04 2.56 2.58 3m8qB1 MET 41 HE3 -0.28 -0.01 -0.09 -0.04 2.10 1.69 3m8qB1 GLU 42 H -0.11 0.49 -0.23 -0.55 8.60 8.21 3m8qB1 GLU 42 HA -0.06 0.28 0.54 -0.75 4.29 4.31 3m8qB1 GLU 42 HB2 0.04 0.01 0.09 -0.04 2.09 2.18 3m8qB1 GLU 42 HB3 0.01 0.11 0.24 -0.04 1.99 2.31 3m8qB1 GLU 42 HG2 0.02 0.00 -0.13 -0.04 2.34 2.19 3m8qB1 GLU 42 HG3 0.05 0.03 0.09 -0.04 2.34 2.47 3m8qB1 LYS 43 H -0.03 0.54 0.02 -0.55 8.42 8.40 3m8qB1 LYS 43 HA -0.01 -0.01 0.39 -0.75 4.32 3.94 3m8qB1 LYS 43 HB2 -0.02 0.12 0.21 -0.04 1.87 2.14 3m8qB1 LYS 43 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.73 3m8qB1 LYS 43 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.41 3m8qB1 LYS 43 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.45 3m8qB1 LYS 43 HD2 -0.00 -0.07 -0.01 -0.04 1.69 1.57 3m8qB1 LYS 43 HD3 -0.01 0.18 -0.15 -0.04 1.68 1.66 3m8qB1 LYS 43 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 3m8qB1 LYS 43 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 3m8qB1 GLU 44 H -0.04 0.40 -0.23 -0.55 8.60 8.18 3m8qB1 GLU 44 HA -0.01 0.04 0.48 -0.75 4.29 4.05 3m8qB1 GLU 44 HB2 -0.06 0.00 0.12 -0.04 2.09 2.11 3m8qB1 GLU 44 HB3 -0.02 -0.00 0.12 -0.04 1.99 2.04 3m8qB1 GLU 44 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 3m8qB1 GLU 44 HG3 -0.02 0.03 0.05 -0.04 2.34 2.37 3m8qB1 GLY 45 H -0.03 0.38 -0.61 -0.55 8.43 7.62 3m8qB1 GLY 45 HA2 -0.02 0.09 0.33 -0.51 4.01 3.90 3m8qB1 GLY 45 HA3 -0.00 0.00 0.42 -0.51 4.01 3.92 3m8qB1 LYS 46 H -0.09 0.48 -0.04 -0.55 8.42 8.21 3m8qB1 LYS 46 HA -0.02 0.11 0.49 -0.75 4.32 4.14 3m8qB1 LYS 46 HB2 -0.25 -0.02 0.12 -0.04 1.87 1.68 3m8qB1 LYS 46 HB3 -0.30 -0.09 -0.00 -0.04 1.79 1.36 3m8qB1 LYS 46 HG2 -0.19 0.08 0.03 -0.04 1.46 1.34 3m8qB1 LYS 46 HG3 -0.11 0.09 -0.09 -0.04 1.46 1.30 3m8qB1 LYS 46 HD2 -0.28 -0.06 0.02 -0.04 1.69 1.33 3m8qB1 LYS 46 HD3 -0.94 -0.06 -0.00 -0.04 1.68 0.64 3m8qB1 LYS 46 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.94 3m8qB1 LYS 46 HE3 -0.04 0.04 -0.02 -0.04 2.99 2.93 3m8qB1 ILE 47 H -0.14 0.34 -0.07 -0.55 8.25 7.82 3m8qB1 ILE 47 HA -0.15 0.19 0.85 -0.75 4.18 4.31 3m8qB1 ILE 47 HB -0.28 0.01 -0.05 -0.04 1.89 1.53 3m8qB1 ILE 47 HG12 -0.32 -0.10 -0.28 -0.04 1.49 0.76 3m8qB1 ILE 47 HG13 -0.26 0.00 -0.32 -0.04 1.21 0.58 3m8qB1 ILE 47 HG23 -0.76 -0.02 -0.29 -0.04 0.93 -0.18 3m8qB1 ILE 47 HD13 -0.84 0.03 -0.12 -0.04 0.88 -0.09 3m8qB1 SER 48 H -0.02 0.51 0.23 -0.55 8.46 8.63 3m8qB1 SER 48 HA 0.05 0.11 0.85 -0.75 4.49 4.74 3m8qB1 SER 48 HB2 -0.01 -0.01 -0.09 -0.04 3.95 3.80 3m8qB1 SER 48 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.90 3m8qB1 LYS 49 H -0.00 0.08 0.15 -0.55 8.42 8.09 3m8qB1 LYS 49 HA -0.39 0.27 0.61 -0.75 4.32 4.07 3m8qB1 LYS 49 HB2 -0.11 -0.06 0.16 -0.04 1.87 1.81 3m8qB1 LYS 49 HB3 -0.21 0.04 0.06 -0.04 1.79 1.64 3m8qB1 LYS 49 HG2 -0.77 0.13 0.08 -0.04 1.46 0.86 3m8qB1 LYS 49 HG3 -0.16 -0.04 0.05 -0.04 1.46 1.28 3m8qB1 LYS 49 HD2 -0.13 -0.03 0.02 -0.04 1.69 1.51 3m8qB1 LYS 49 HD3 -0.24 0.02 0.04 -0.04 1.68 1.46 3m8qB1 LYS 49 HE2 -0.31 -0.01 -0.01 -0.04 2.99 2.62 3m8qB1 LYS 49 HE3 -0.08 0.00 -0.01 -0.04 2.99 2.86 3m8qB1 ILE 50 H -0.24 0.41 0.13 -0.55 8.25 8.00 3m8qB1 ILE 50 HA -0.10 0.15 0.99 -0.75 4.18 4.47 3m8qB1 ILE 50 HB -0.09 0.00 0.03 -0.04 1.89 1.79 3m8qB1 ILE 50 HG12 -0.16 -0.10 -0.36 -0.04 1.49 0.82 3m8qB1 ILE 50 HG13 -0.16 -0.04 -0.16 -0.04 1.21 0.82 3m8qB1 ILE 50 HG23 -0.07 0.04 -0.23 -0.04 0.93 0.63 3m8qB1 ILE 50 HD13 -0.08 0.03 -0.08 -0.04 0.88 0.71 3m8qB1 GLY 51 H -0.08 0.08 0.12 -0.55 8.43 8.00 3m8qB1 GLY 51 HA2 -0.08 0.17 0.61 -0.51 4.01 4.21 3m8qB1 GLY 51 HA3 -0.07 -0.03 0.33 -0.51 4.01 3.74 3m8qB1 PRO 52 HA -0.07 0.26 0.43 -0.51 4.44 4.55 3m8qB1 PRO 52 HB2 -0.06 0.03 0.02 -0.04 2.28 2.23 3m8qB1 PRO 52 HB3 -0.06 0.06 0.08 -0.04 2.02 2.06 3m8qB1 PRO 52 HG2 -0.05 0.01 0.01 -0.04 2.03 1.96 3m8qB1 PRO 52 HG3 -0.05 0.03 0.06 -0.04 2.03 2.03 3m8qB1 PRO 52 HD2 -0.06 0.04 0.20 -0.04 3.68 3.82 3m8qB1 PRO 52 HD3 -0.06 0.16 0.19 -0.04 3.65 3.89 3m8qB1 GLU 53 H -0.06 0.01 -0.38 -0.55 8.60 7.62 3m8qB1 GLU 53 HA -0.06 0.08 0.36 -0.75 4.29 3.91 3m8qB1 GLU 53 HB2 -0.05 0.01 0.09 -0.04 2.09 2.10 3m8qB1 GLU 53 HB3 -0.05 -0.05 0.04 -0.04 1.99 1.90 3m8qB1 GLU 53 HG2 -0.05 0.08 -0.29 -0.04 2.34 2.04 3m8qB1 GLU 53 HG3 -0.04 -0.01 -0.05 -0.04 2.34 2.21 3m8qB1 ASN 54 H -0.08 0.28 -0.56 -0.55 8.53 7.63 3m8qB1 ASN 54 HA -0.08 0.09 0.70 -0.75 4.76 4.72 3m8qB1 ASN 54 HB2 -0.05 -0.11 0.01 -0.04 2.88 2.69 3m8qB1 ASN 54 HB3 -0.06 0.12 0.13 -0.04 2.79 2.94 3m8qB1 ASN 54 HD21 -0.01 0.19 0.15 -0.04 7.03 7.32 3m8qB1 ASN 54 HD22 -0.04 -0.08 -0.01 -0.04 7.74 7.56 3m8qB1 PRO 55 HA -0.16 0.17 0.58 -0.51 4.44 4.53 3m8qB1 PRO 55 HB2 -0.28 -0.02 0.01 -0.04 2.28 1.94 3m8qB1 PRO 55 HB3 -0.20 0.01 0.03 -0.04 2.02 1.82 3m8qB1 PRO 55 HG2 -1.04 -0.00 -0.05 -0.04 2.03 0.90 3m8qB1 PRO 55 HG3 -0.34 -0.01 0.02 -0.04 2.03 1.66 3m8qB1 PRO 55 HD2 -0.63 0.02 0.19 -0.04 3.68 3.22 3m8qB1 PRO 55 HD3 -0.24 0.37 0.13 -0.04 3.65 3.87 3m8qB1 TYR 56 H -0.26 -0.01 -0.28 -0.55 8.29 7.18 3m8qB1 TYR 56 HA 0.03 0.12 0.50 -0.75 4.56 4.45 3m8qB1 TYR 56 HB2 -0.01 0.09 0.05 -0.04 3.06 3.16 3m8qB1 TYR 56 HB3 0.06 0.13 0.12 -0.04 2.98 3.26 3m8qB1 TYR 56 HD2 -0.02 0.13 -0.23 -0.04 7.15 6.99 3m8qB1 TYR 56 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.73 3m8qB1 ASN 57 H 0.19 0.68 0.29 -0.55 8.53 9.14 3m8qB1 ASN 57 HA 0.10 0.21 0.32 -0.75 4.76 4.64 3m8qB1 ASN 57 HB2 0.04 0.11 -0.28 -0.04 2.88 2.71 3m8qB1 ASN 57 HB3 0.06 -0.04 -0.09 -0.04 2.79 2.68 3m8qB1 ASN 57 HD21 0.03 -0.15 -0.16 -0.04 7.03 6.71 3m8qB1 ASN 57 HD22 0.05 0.59 -0.13 -0.04 7.74 8.21 3m8qB1 THR 58 H 0.11 0.45 0.29 -0.55 8.28 8.58 3m8qB1 THR 58 HA 0.04 0.03 0.76 -0.75 4.39 4.47 3m8qB1 THR 58 HB 0.03 0.14 -0.02 -0.04 4.32 4.44 3m8qB1 THR 58 HG23 -0.41 0.04 -0.13 -0.04 1.22 0.68 3m8qB1 PRO 59 HA -0.10 0.07 0.62 -0.51 4.44 4.52 3m8qB1 PRO 59 HB2 0.02 -0.04 0.01 -0.04 2.28 2.23 3m8qB1 PRO 59 HB3 -0.04 -0.02 0.18 -0.04 2.02 2.10 3m8qB1 PRO 59 HG2 0.16 -0.05 0.11 -0.04 2.03 2.22 3m8qB1 PRO 59 HG3 0.10 0.22 -0.02 -0.04 2.03 2.29 3m8qB1 PRO 59 HD2 0.02 0.25 0.33 -0.04 3.68 4.24 3m8qB1 PRO 59 HD3 0.05 0.09 0.23 -0.04 3.65 3.98 3m8qB1 VAL 60 H -0.36 0.23 0.29 -0.55 8.24 7.85 3m8qB1 VAL 60 HA -0.27 0.19 1.03 -0.75 4.13 4.33 3m8qB1 VAL 60 HB -0.25 0.02 0.00 -0.04 2.12 1.85 3m8qB1 VAL 60 HG13 -0.58 0.01 -0.16 -0.04 0.97 0.19 3m8qB1 VAL 60 HG23 -0.07 -0.02 -0.04 -0.04 0.95 0.78 3m8qB1 PHE 61 H -0.04 0.84 0.39 -0.55 8.34 8.98 3m8qB1 PHE 61 HA -0.09 0.09 0.75 -0.75 4.62 4.61 3m8qB1 PHE 61 HB2 -0.13 0.04 -0.07 -0.04 3.15 2.95 3m8qB1 PHE 61 HB3 -0.25 0.00 0.03 -0.04 3.06 2.80 3m8qB1 PHE 61 HD2 -0.02 0.02 -0.12 -0.04 7.28 7.11 3m8qB1 PHE 61 HE2 0.21 -0.00 -0.07 -0.04 7.38 7.48 3m8qB1 PHE 61 HZ 0.30 -0.05 -0.01 -0.04 7.32 7.52 3m8qB1 ALA 62 H 0.03 0.16 0.16 -0.55 8.40 8.21 3m8qB1 ALA 62 HA 0.09 0.26 0.96 -0.75 4.34 4.90 3m8qB1 ALA 62 HB3 -0.17 -0.03 0.06 -0.04 1.41 1.23 3m8qB1 ILE 63 H 0.21 0.68 0.26 -0.55 8.25 8.85 3m8qB1 ILE 63 HA 0.19 0.23 0.83 -0.75 4.18 4.68 3m8qB1 ILE 63 HB 0.10 0.17 0.08 -0.04 1.89 2.19 3m8qB1 ILE 63 HG12 0.13 -0.09 -0.23 -0.04 1.49 1.26 3m8qB1 ILE 63 HG13 0.12 -0.07 -0.19 -0.04 1.21 1.03 3m8qB1 ILE 63 HG23 0.01 0.01 -0.19 -0.04 0.93 0.71 3m8qB1 ILE 63 HD13 0.18 0.02 -0.29 -0.04 0.88 0.75 3m8qB1 LYS 64 H -0.01 0.31 0.02 -0.55 8.42 8.18 3m8qB1 LYS 64 HA -0.24 0.26 0.69 -0.75 4.32 4.28 3m8qB1 LYS 64 HB2 -0.15 0.02 -0.20 -0.04 1.87 1.50 3m8qB1 LYS 64 HB3 -0.23 0.19 -0.36 -0.04 1.79 1.34 3m8qB1 LYS 64 HG2 -0.65 -0.12 -0.30 -0.04 1.46 0.35 3m8qB1 LYS 64 HG3 -0.36 -0.01 -0.12 -0.04 1.46 0.93 3m8qB1 LYS 64 HD2 -0.48 0.24 -0.36 -0.04 1.69 1.04 3m8qB1 LYS 64 HD3 -1.00 0.02 -0.45 -0.04 1.68 0.21 3m8qB1 LYS 64 HE2 -1.83 -0.11 -0.14 -0.04 2.99 0.87 3m8qB1 LYS 64 HE3 -0.54 -0.03 -0.05 -0.04 2.99 2.33 3m8qB1 SER 68 HA -0.10 -0.00 0.25 -0.75 4.49 3.88 3m8qB1 SER 68 HB2 -0.09 -0.16 0.19 -0.04 3.95 3.85 3m8qB1 SER 68 HB3 -0.08 -0.02 0.10 -0.04 3.93 3.90 3m8qB1 THR 69 H -0.12 -0.03 0.17 -0.55 8.28 7.75 3m8qB1 THR 69 HA -0.23 0.20 0.85 -0.75 4.39 4.45 3m8qB1 THR 69 HB -0.10 -0.02 0.02 -0.04 4.32 4.18 3m8qB1 THR 69 HG23 -0.08 -0.00 -0.06 -0.04 1.22 1.03 3m8qB1 LYS 70 H -0.13 -0.03 0.14 -0.55 8.42 7.84 3m8qB1 LYS 70 HA -0.08 0.02 0.53 -0.75 4.32 4.04 3m8qB1 LYS 70 HB2 -0.05 0.01 0.07 -0.04 1.87 1.87 3m8qB1 LYS 70 HB3 0.01 0.11 0.01 -0.04 1.79 1.87 3m8qB1 LYS 70 HG2 -0.01 0.04 0.02 -0.04 1.46 1.48 3m8qB1 LYS 70 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.38 3m8qB1 LYS 70 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.64 3m8qB1 LYS 70 HD3 -0.06 -0.15 0.13 -0.04 1.68 1.55 3m8qB1 LYS 70 HE2 -0.04 0.00 0.03 -0.04 2.99 2.94 3m8qB1 LYS 70 HE3 -0.03 0.06 0.01 -0.04 2.99 2.98 3m8qB1 TRP 71 H 0.17 0.05 0.19 -0.55 7.97 7.84 3m8qB1 TRP 71 HA -0.01 0.30 0.67 -0.75 4.62 4.83 3m8qB1 TRP 71 HB2 -0.01 -0.08 0.13 -0.04 3.23 3.23 3m8qB1 TRP 71 HB3 -0.01 0.01 -0.06 -0.04 3.23 3.13 3m8qB1 TRP 71 HD1 -0.01 -0.05 0.06 -0.04 7.22 7.18 3m8qB1 TRP 71 HE1 -0.01 -0.06 -0.01 -0.04 10.20 10.07 3m8qB1 TRP 71 HE3 -0.02 0.18 -0.24 -0.04 7.59 7.47 3m8qB1 TRP 71 HZ2 -0.02 -0.09 -0.09 -0.04 7.44 7.20 3m8qB1 TRP 71 HZ3 -0.06 0.18 -0.27 -0.04 7.13 6.94 3m8qB1 TRP 71 HH2 -0.05 -0.05 -0.10 -0.04 7.19 6.94 3m8qB1 ARG 72 H 0.28 0.86 0.32 -0.55 8.46 9.38 3m8qB1 ARG 72 HA 0.13 0.10 0.86 -0.75 4.34 4.68 3m8qB1 ARG 72 HB2 0.07 0.01 -0.19 -0.04 1.90 1.75 3m8qB1 ARG 72 HB3 0.10 -0.01 -0.14 -0.04 1.80 1.71 3m8qB1 ARG 72 HG2 0.10 -0.07 0.06 -0.04 1.67 1.72 3m8qB1 ARG 72 HG3 0.05 -0.03 -0.06 -0.04 1.67 1.60 3m8qB1 ARG 72 HD2 0.05 0.03 -0.17 -0.04 3.22 3.10 3m8qB1 ARG 72 HD3 0.09 0.15 -0.27 -0.04 3.22 3.15 3m8qB1 LYS 73 H 0.10 0.13 0.11 -0.55 8.42 8.21 3m8qB1 LYS 73 HA 0.04 0.15 0.74 -0.75 4.32 4.50 3m8qB1 LYS 73 HB2 0.01 -0.03 0.03 -0.04 1.87 1.84 3m8qB1 LYS 73 HB3 0.07 -0.02 0.09 -0.04 1.79 1.89 3m8qB1 LYS 73 HG2 -0.06 -0.03 -0.27 -0.04 1.46 1.06 3m8qB1 LYS 73 HG3 -0.10 0.09 -0.05 -0.04 1.46 1.36 3m8qB1 LYS 73 HD2 -0.32 0.00 -0.12 -0.04 1.69 1.21 3m8qB1 LYS 73 HD3 -0.10 -0.03 -0.08 -0.04 1.68 1.43 3m8qB1 LYS 73 HE2 -0.14 -0.02 -0.13 -0.04 2.99 2.66 3m8qB1 LYS 73 HE3 0.01 -0.01 -0.10 -0.04 2.99 2.85 3m8qB1 LEU 74 H 0.05 0.85 0.33 -0.55 8.37 9.06 3m8qB1 LEU 74 HA 0.11 0.14 0.80 -0.75 4.35 4.65 3m8qB1 LEU 74 HB2 0.14 0.05 -0.22 -0.04 1.64 1.57 3m8qB1 LEU 74 HB3 0.14 -0.09 -0.10 -0.04 1.64 1.55 3m8qB1 LEU 74 HG 0.21 -0.03 -0.43 -0.04 1.64 1.35 3m8qB1 LEU 74 HD13 0.21 0.03 -0.15 -0.04 0.93 0.98 3m8qB1 LEU 74 HD23 0.11 -0.02 -0.25 -0.04 0.89 0.70 3m8qB1 VAL 75 H 0.06 0.24 0.07 -0.55 8.24 8.06 3m8qB1 VAL 75 HA -0.17 0.19 0.95 -0.75 4.13 4.35 3m8qB1 VAL 75 HB -0.31 0.04 0.06 -0.04 2.12 1.87 3m8qB1 VAL 75 HG13 -0.80 0.01 -0.17 -0.04 0.97 -0.03 3m8qB1 VAL 75 HG23 -0.15 -0.00 -0.13 -0.04 0.95 0.63 3m8qB1 ASP 76 H -0.07 0.73 0.13 -0.55 8.40 8.64 3m8qB1 ASP 76 HA 0.09 0.09 0.68 -0.75 4.63 4.73 3m8qB1 ASP 76 HB2 0.41 0.04 -0.04 -0.04 2.71 3.07 3m8qB1 ASP 76 HB3 0.17 0.07 0.20 -0.04 2.70 3.10 3m8qB1 PHE 77 H 0.17 0.38 0.02 -0.55 8.34 8.36 3m8qB1 PHE 77 HA 0.09 0.17 0.59 -0.75 4.62 4.71 3m8qB1 PHE 77 HB2 0.13 0.17 -0.18 -0.04 3.15 3.22 3m8qB1 PHE 77 HB3 0.21 -0.17 0.11 -0.04 3.06 3.18 3m8qB1 PHE 77 HD2 0.06 -0.04 -0.09 -0.04 7.28 7.17 3m8qB1 PHE 77 HE2 -0.06 0.13 -0.07 -0.04 7.38 7.34 3m8qB1 PHE 77 HZ -0.11 0.06 -0.05 -0.04 7.32 7.18 3m8qB1 ARG 78 H 0.08 0.17 -0.47 -0.55 8.46 7.69 3m8qB1 ARG 78 HA 0.07 0.08 0.34 -0.75 4.34 4.07 3m8qB1 ARG 78 HB2 -0.05 0.01 0.05 -0.04 1.90 1.87 3m8qB1 ARG 78 HB3 -0.06 0.02 -0.03 -0.04 1.80 1.69 3m8qB1 ARG 78 HG2 -0.08 0.04 -0.02 -0.04 1.67 1.57 3m8qB1 ARG 78 HG3 -0.07 -0.06 -0.01 -0.04 1.67 1.48 3m8qB1 ARG 78 HD2 -0.36 -0.09 -0.17 -0.04 3.22 2.56 3m8qB1 ARG 78 HD3 -0.44 0.21 -0.46 -0.04 3.22 2.49 3m8qB1 GLU 79 H 0.10 0.18 -0.10 -0.55 8.60 8.23 3m8qB1 GLU 79 HA 0.09 0.09 0.43 -0.75 4.29 4.14 3m8qB1 GLU 79 HB2 0.09 0.04 0.14 -0.04 2.09 2.32 3m8qB1 GLU 79 HB3 0.09 0.06 -0.02 -0.04 1.99 2.07 3m8qB1 GLU 79 HG2 0.06 -0.02 0.03 -0.04 2.34 2.37 3m8qB1 GLU 79 HG3 0.07 0.02 0.02 -0.04 2.34 2.41 3m8qB1 LEU 80 H 0.21 0.10 -0.16 -0.55 8.37 7.97 3m8qB1 LEU 80 HA 0.13 0.10 0.41 -0.75 4.35 4.24 3m8qB1 LEU 80 HB2 0.23 0.08 0.12 -0.04 1.64 2.03 3m8qB1 LEU 80 HB3 0.35 0.00 0.13 -0.04 1.64 2.09 3m8qB1 LEU 80 HG 0.15 -0.07 -0.15 -0.04 1.64 1.53 3m8qB1 LEU 80 HD13 -0.10 0.03 0.02 -0.04 0.93 0.84 3m8qB1 LEU 80 HD23 -0.52 0.03 -0.09 -0.04 0.89 0.27 3m8qB1 ASN 81 H 0.30 0.80 0.01 -0.55 8.53 9.09 3m8qB1 ASN 81 HA 0.45 -0.08 0.32 -0.75 4.76 4.69 3m8qB1 ASN 81 HB2 0.12 0.12 0.12 -0.04 2.88 3.19 3m8qB1 ASN 81 HB3 -0.10 0.00 0.03 -0.04 2.79 2.69 3m8qB1 ASN 81 HD21 0.06 0.27 0.06 -0.04 7.03 7.38 3m8qB1 ASN 81 HD22 -0.01 0.01 -0.07 -0.04 7.74 7.63 3m8qB1 LYS 82 H 0.21 0.47 -0.21 -0.55 8.42 8.33 3m8qB1 LYS 82 HA 0.25 -0.00 0.42 -0.75 4.32 4.23 3m8qB1 LYS 82 HB2 0.12 0.14 0.26 -0.04 1.87 2.36 3m8qB1 LYS 82 HB3 0.10 -0.01 0.03 -0.04 1.79 1.87 3m8qB1 LYS 82 HG2 0.08 -0.03 0.05 -0.04 1.46 1.52 3m8qB1 LYS 82 HG3 0.11 -0.02 0.06 -0.04 1.46 1.57 3m8qB1 LYS 82 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.61 3m8qB1 LYS 82 HD3 0.06 -0.01 0.01 -0.04 1.68 1.69 3m8qB1 LYS 82 HE2 0.03 0.00 0.00 -0.04 2.99 2.99 3m8qB1 LYS 82 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 3m8qB1 ARG 83 H 0.16 0.53 -0.06 -0.55 8.46 8.54 3m8qB1 ARG 83 HA 0.06 0.01 0.49 -0.75 4.34 4.15 3m8qB1 ARG 83 HB2 0.06 0.02 0.14 -0.04 1.90 2.09 3m8qB1 ARG 83 HB3 -0.01 0.02 0.06 -0.04 1.80 1.83 3m8qB1 ARG 83 HG2 0.03 -0.05 0.01 -0.04 1.67 1.61 3m8qB1 ARG 83 HG3 0.06 -0.06 0.04 -0.04 1.67 1.67 3m8qB1 ARG 83 HD2 0.03 -0.09 -0.22 -0.04 3.22 2.91 3m8qB1 ARG 83 HD3 -0.01 0.36 -0.05 -0.04 3.22 3.49 3m8qB1 THR 84 H 0.33 0.34 -0.36 -0.55 8.28 8.04 3m8qB1 THR 84 HA 0.15 0.18 0.82 -0.75 4.39 4.79 3m8qB1 THR 84 HB 0.74 -0.05 0.01 -0.04 4.32 4.98 3m8qB1 THR 84 HG23 0.42 -0.05 0.06 -0.04 1.22 1.61 3m8qB1 GLN 85 H 0.04 0.39 -0.18 -0.55 8.47 8.17 3m8qB1 GLN 85 HA -1.63 0.01 0.31 -0.75 4.36 2.29 3m8qB1 GLN 85 HB2 -0.06 0.24 0.23 -0.04 2.15 2.52 3m8qB1 GLN 85 HB3 -0.22 -0.03 0.10 -0.04 2.02 1.83 3m8qB1 GLN 85 HG2 -0.40 -0.04 -0.05 -0.04 2.40 1.86 3m8qB1 GLN 85 HG3 -1.18 -0.05 0.07 -0.04 2.39 1.19 3m8qB1 GLN 85 HE21 0.06 -0.00 -0.01 -0.04 6.97 6.98 3m8qB1 GLN 85 HE22 -0.11 0.01 -0.01 -0.04 7.69 7.53 3m8qB1 ASP 86 H -0.17 0.23 -0.22 -0.55 8.40 7.69 3m8qB1 ASP 86 HA -0.22 -0.02 0.40 -0.75 4.63 4.03 3m8qB1 ASP 86 HB2 -0.08 0.03 0.08 -0.04 2.71 2.69 3m8qB1 ASP 86 HB3 -0.03 0.10 -0.00 -0.04 2.70 2.72 3m8qB1 PHE 87 H 0.01 0.35 -0.15 -0.55 8.34 7.99 3m8qB1 PHE 87 HA -0.09 0.02 0.44 -0.75 4.62 4.24 3m8qB1 PHE 87 HB2 -0.02 0.08 0.18 -0.04 3.15 3.35 3m8qB1 PHE 87 HB3 -0.01 0.06 0.22 -0.04 3.06 3.29 3m8qB1 PHE 87 HD2 -0.07 -0.06 -0.01 -0.04 7.28 7.10 3m8qB1 PHE 87 HE2 -0.11 0.19 -0.01 -0.04 7.38 7.41 3m8qB1 PHE 87 HZ -0.03 0.01 -0.14 -0.04 7.32 7.13 3m8qB1 TRP 88 H 0.02 0.27 -0.02 -0.55 7.97 7.70 3m8qB1 TRP 88 HA -0.18 0.11 0.30 -0.75 4.62 4.10 3m8qB1 TRP 88 HB2 -0.19 0.12 -0.02 -0.04 3.23 3.10 3m8qB1 TRP 88 HB3 -0.23 -0.12 -0.19 -0.04 3.23 2.65 3m8qB1 TRP 88 HD1 -0.11 -0.08 -0.16 -0.04 7.22 6.83 3m8qB1 TRP 88 HE1 0.05 0.44 -0.03 -0.04 10.20 10.61 3m8qB1 TRP 88 HE3 -0.05 0.05 -0.39 -0.04 7.59 7.17 3m8qB1 TRP 88 HZ2 0.02 0.02 -0.10 -0.04 7.44 7.34 3m8qB1 TRP 88 HZ3 0.03 0.06 -0.04 -0.04 7.13 7.14 3m8qB1 TRP 88 HH2 0.02 -0.01 -0.02 -0.04 7.19 7.14 3m8qB1 GLU 89 H -0.65 0.38 -0.34 -0.55 8.60 7.44 3m8qB1 GLU 89 HA 0.01 0.18 0.89 -0.75 4.29 4.62 3m8qB1 GLU 89 HB2 -1.35 -0.05 0.04 -0.04 2.09 0.69 3m8qB1 GLU 89 HB3 -0.53 -0.04 0.11 -0.04 1.99 1.48 3m8qB1 GLU 89 HG2 -0.10 -0.00 -0.13 -0.04 2.34 2.06 3m8qB1 GLU 89 HG3 0.05 0.04 0.02 -0.04 2.34 2.41 3m8qB1 VAL 90 H -0.27 0.17 0.12 -0.55 8.24 7.71 3m8qB1 VAL 90 HA -0.10 0.12 0.63 -0.75 4.13 4.03 3m8qB1 VAL 90 HB -0.10 -0.02 0.09 -0.04 2.12 2.06 3m8qB1 VAL 90 HG13 -0.16 0.01 0.13 -0.04 0.97 0.92 3m8qB1 VAL 90 HG23 -0.08 -0.01 -0.06 -0.04 0.95 0.76 3m8qB1 GLN 91 H -0.17 0.62 0.22 -0.55 8.47 8.59 3m8qB1 GLN 91 HA -0.12 -0.01 0.47 -0.75 4.36 3.95 3m8qB1 GLN 91 HB2 -0.13 -0.06 0.12 -0.04 2.15 2.03 3m8qB1 GLN 91 HB3 -0.31 0.17 0.24 -0.04 2.02 2.07 3m8qB1 GLN 91 HG2 -0.21 0.04 -0.05 -0.04 2.40 2.15 3m8qB1 GLN 91 HG3 -0.10 -0.07 0.05 -0.04 2.39 2.23 3m8qB1 GLN 91 HE21 0.04 0.02 -0.00 -0.04 6.97 6.99 3m8qB1 GLN 91 HE22 -0.18 0.02 -0.03 -0.04 7.69 7.46 3m8qB1 LEU 92 H -0.21 0.29 -0.23 -0.55 8.37 7.67 3m8qB1 LEU 92 HA -0.14 0.13 0.69 -0.75 4.35 4.28 3m8qB1 LEU 92 HB2 -0.56 0.00 -0.12 -0.04 1.64 0.92 3m8qB1 LEU 92 HB3 -0.24 -0.05 0.10 -0.04 1.64 1.40 3m8qB1 LEU 92 HG -0.17 0.08 0.05 -0.04 1.64 1.56 3m8qB1 LEU 92 HD13 -0.23 0.01 -0.07 -0.04 0.93 0.61 3m8qB1 LEU 92 HD23 -0.42 -0.05 -0.21 -0.04 0.89 0.16 3m8qB1 GLY 93 H -0.06 0.16 -0.31 -0.55 8.43 7.68 3m8qB1 GLY 93 HA2 0.08 0.18 0.46 -0.51 4.01 4.21 3m8qB1 GLY 93 HA3 0.03 0.10 0.32 -0.51 4.01 3.95 3m8qB1 ILE 94 H 0.12 0.15 0.24 -0.55 8.25 8.21 3m8qB1 ILE 94 HA 0.08 0.11 0.71 -0.75 4.18 4.33 3m8qB1 ILE 94 HB 0.12 -0.04 0.22 -0.04 1.89 2.15 3m8qB1 ILE 94 HG12 0.03 -0.04 0.04 -0.04 1.49 1.47 3m8qB1 ILE 94 HG13 0.02 0.12 0.02 -0.04 1.21 1.33 3m8qB1 ILE 94 HG23 0.14 0.02 0.01 -0.04 0.93 1.06 3m8qB1 ILE 94 HD13 -0.03 -0.00 -0.19 -0.04 0.88 0.61 3m8qB1 PRO 95 HA 0.14 0.06 0.53 -0.51 4.44 4.66 3m8qB1 PRO 95 HB2 0.06 -0.00 -0.06 -0.04 2.28 2.23 3m8qB1 PRO 95 HB3 0.06 0.00 0.07 -0.04 2.02 2.12 3m8qB1 PRO 95 HG2 0.06 -0.02 0.08 -0.04 2.03 2.12 3m8qB1 PRO 95 HG3 0.04 0.01 0.08 -0.04 2.03 2.12 3m8qB1 PRO 95 HD2 0.09 0.03 0.26 -0.04 3.68 4.01 3m8qB1 PRO 95 HD3 0.06 0.36 0.29 -0.04 3.65 4.32 3m8qB1 HIS 96 H 0.15 0.11 0.17 -0.55 8.41 8.30 3m8qB1 HIS 96 HA -0.39 0.18 0.73 -0.75 4.63 4.40 3m8qB1 HIS 96 HB2 -0.10 0.06 0.03 -0.04 3.26 3.21 3m8qB1 HIS 96 HB3 -0.06 -0.05 0.06 -0.04 3.20 3.12 3m8qB1 HIS 96 HD2 -1.40 -0.07 -0.08 -0.04 6.97 5.37 3m8qB1 HIS 96 HE1 -0.28 0.12 -0.27 -0.04 7.75 7.28 3m8qB1 PRO 97 HA -0.19 0.06 0.70 -0.51 4.44 4.51 3m8qB1 PRO 97 HB2 -0.18 -0.18 0.02 -0.04 2.28 1.90 3m8qB1 PRO 97 HB3 -0.12 0.09 0.05 -0.04 2.02 2.00 3m8qB1 PRO 97 HG2 -0.26 -0.05 0.04 -0.04 2.03 1.72 3m8qB1 PRO 97 HG3 -0.08 0.15 0.02 -0.04 2.03 2.09 3m8qB1 PRO 97 HD2 -1.21 0.12 0.16 -0.04 3.68 2.71 3m8qB1 PRO 97 HD3 -0.42 0.28 0.27 -0.04 3.65 3.75 3m8qB1 ALA 98 H -0.11 0.17 0.20 -0.55 8.40 8.11 3m8qB1 ALA 98 HA -0.08 0.22 0.42 -0.75 4.34 4.14 3m8qB1 ALA 98 HB3 -0.02 0.01 0.10 -0.04 1.41 1.47 3m8qB1 GLY 99 H -0.12 0.03 -0.29 -0.55 8.43 7.50 3m8qB1 GLY 99 HA2 -0.07 0.08 0.35 -0.51 4.01 3.86 3m8qB1 GLY 99 HA3 -0.07 0.04 0.19 -0.51 4.01 3.66 3m8qB1 LEU 100 H -0.19 0.31 -0.30 -0.55 8.37 7.64 3m8qB1 LEU 100 HA -0.09 -0.04 0.29 -0.75 4.35 3.76 3m8qB1 LEU 100 HB2 -0.17 -0.04 0.04 -0.04 1.64 1.43 3m8qB1 LEU 100 HB3 -0.23 0.29 0.08 -0.04 1.64 1.73 3m8qB1 LEU 100 HG -0.06 -0.02 -0.20 -0.04 1.64 1.31 3m8qB1 LEU 100 HD13 0.08 -0.04 -0.14 -0.04 0.93 0.79 3m8qB1 LEU 100 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.83 3m8qB1 LYS 101 H -0.15 0.28 -0.28 -0.55 8.42 7.72 3m8qB1 LYS 101 HA -0.24 0.00 0.26 -0.75 4.32 3.59 3m8qB1 LYS 101 HB2 -0.13 0.01 -0.01 -0.04 1.87 1.70 3m8qB1 LYS 101 HB3 -0.15 0.04 -0.09 -0.04 1.79 1.55 3m8qB1 LYS 101 HG2 -0.11 0.15 0.05 -0.04 1.46 1.51 3m8qB1 LYS 101 HG3 -0.10 -0.03 -0.14 -0.04 1.46 1.16 3m8qB1 LYS 101 HD2 -0.08 -0.03 -0.04 -0.04 1.69 1.50 3m8qB1 LYS 101 HD3 -0.20 0.01 0.03 -0.04 1.68 1.48 3m8qB1 LYS 101 HE2 -0.04 -0.03 0.03 -0.04 2.99 2.91 3m8qB1 LYS 101 HE3 -0.03 -0.07 0.03 -0.04 2.99 2.88 3m8qB1 LYS 102 H -0.11 0.29 -0.47 -0.55 8.42 7.57 3m8qB1 LYS 102 HA -0.10 0.11 0.49 -0.75 4.32 4.07 3m8qB1 LYS 102 HB2 -0.07 0.07 0.04 -0.04 1.87 1.87 3m8qB1 LYS 102 HB3 -0.05 -0.09 0.07 -0.04 1.79 1.68 3m8qB1 LYS 102 HG2 -0.06 0.02 -0.10 -0.04 1.46 1.28 3m8qB1 LYS 102 HG3 -0.07 0.14 0.04 -0.04 1.46 1.53 3m8qB1 LYS 102 HD2 -0.03 -0.06 -0.02 -0.04 1.69 1.53 3m8qB1 LYS 102 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 3m8qB1 LYS 102 HE2 -0.03 0.01 -0.14 -0.04 2.99 2.79 3m8qB1 LYS 102 HE3 -0.01 -0.08 -0.04 -0.04 2.99 2.82 3m8qB1 LYS 103 H -0.13 0.35 -0.29 -0.55 8.42 7.80 3m8qB1 LYS 103 HA -0.08 -0.03 0.35 -0.75 4.32 3.81 3m8qB1 LYS 103 HB2 -0.10 0.14 -0.02 -0.04 1.87 1.85 3m8qB1 LYS 103 HB3 -0.07 -0.10 -0.05 -0.04 1.79 1.54 3m8qB1 LYS 103 HG2 -0.06 0.22 -0.10 -0.04 1.46 1.47 3m8qB1 LYS 103 HG3 -0.03 -0.07 -0.18 -0.04 1.46 1.14 3m8qB1 LYS 103 HD2 -0.01 -0.04 -0.19 -0.04 1.69 1.40 3m8qB1 LYS 103 HD3 -0.04 -0.05 -0.17 -0.04 1.68 1.38 3m8qB1 LYS 103 HE2 -0.04 0.00 -0.14 -0.04 2.99 2.77 3m8qB1 LYS 103 HE3 -0.03 -0.03 -0.17 -0.04 2.99 2.72 3m8qB1 LYS 104 H -0.07 0.08 0.12 -0.55 8.42 8.00 3m8qB1 LYS 104 HA -0.06 0.01 0.48 -0.75 4.32 4.00 3m8qB1 LYS 104 HB2 -0.04 -0.02 0.21 -0.04 1.87 1.98 3m8qB1 LYS 104 HB3 -0.06 0.09 0.25 -0.04 1.79 2.03 3m8qB1 LYS 104 HG2 0.00 -0.03 -0.10 -0.04 1.46 1.29 3m8qB1 LYS 104 HG3 -0.03 -0.02 0.06 -0.04 1.46 1.43 3m8qB1 LYS 104 HD2 -0.03 0.00 -0.00 -0.04 1.69 1.62 3m8qB1 LYS 104 HD3 -0.03 0.18 -0.20 -0.04 1.68 1.59 3m8qB1 LYS 104 HE2 -0.04 -0.00 -0.00 -0.04 2.99 2.90 3m8qB1 LYS 104 HE3 -0.02 -0.07 -0.03 -0.04 2.99 2.83 3m8qB1 SER 105 H -0.18 0.41 0.14 -0.55 8.46 8.28 3m8qB1 SER 105 HA -0.35 0.38 0.98 -0.75 4.49 4.75 3m8qB1 SER 105 HB2 -0.83 -0.05 0.06 -0.04 3.95 3.08 3m8qB1 SER 105 HB3 -0.63 -0.02 -0.05 -0.04 3.93 3.20 3m8qB1 VAL 106 H -0.27 0.71 0.32 -0.55 8.24 8.45 3m8qB1 VAL 106 HA 0.04 0.32 0.95 -0.75 4.13 4.69 3m8qB1 VAL 106 HB -0.05 -0.06 0.00 -0.04 2.12 1.97 3m8qB1 VAL 106 HG13 0.20 -0.02 -0.28 -0.04 0.97 0.83 3m8qB1 VAL 106 HG23 -0.09 0.00 -0.20 -0.04 0.95 0.62 3m8qB1 THR 107 H 0.15 0.75 0.33 -0.55 8.28 8.96 3m8qB1 THR 107 HA 0.05 0.12 0.98 -0.75 4.39 4.79 3m8qB1 THR 107 HB 0.04 -0.01 0.11 -0.04 4.32 4.42 3m8qB1 THR 107 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.15 3m8qB1 VAL 108 H -0.05 0.23 0.18 -0.55 8.24 8.06 3m8qB1 VAL 108 HA -0.31 0.34 0.95 -0.75 4.13 4.36 3m8qB1 VAL 108 HB -0.11 0.00 0.10 -0.04 2.12 2.07 3m8qB1 VAL 108 HG13 -0.40 -0.01 -0.12 -0.04 0.97 0.40 3m8qB1 VAL 108 HG23 0.06 0.01 -0.12 -0.04 0.95 0.86 3m8qB1 LEU 109 H -0.19 0.53 0.31 -0.55 8.37 8.48 3m8qB1 LEU 109 HA -0.11 0.17 0.97 -0.75 4.35 4.61 3m8qB1 LEU 109 HB2 -0.11 -0.02 0.04 -0.04 1.64 1.51 3m8qB1 LEU 109 HB3 -0.10 0.06 0.00 -0.04 1.64 1.56 3m8qB1 LEU 109 HG -0.09 -0.04 -0.41 -0.04 1.64 1.07 3m8qB1 LEU 109 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.68 3m8qB1 LEU 109 HD23 -0.08 0.03 -0.05 -0.04 0.89 0.75 3m8qB1 ASP 110 H -0.10 0.16 0.15 -0.55 8.40 8.06 3m8qB1 ASP 110 HA -0.10 0.14 0.69 -0.75 4.63 4.61 3m8qB1 ASP 110 HB2 -0.09 0.03 0.10 -0.04 2.71 2.70 3m8qB1 ASP 110 HB3 -0.09 0.03 0.15 -0.04 2.70 2.75 3m8qB1 VAL 111 H -0.15 0.86 0.42 -0.55 8.24 8.83 3m8qB1 VAL 111 HA -0.21 0.19 0.80 -0.75 4.13 4.16 3m8qB1 VAL 111 HB -0.27 -0.02 0.08 -0.04 2.12 1.87 3m8qB1 VAL 111 HG13 -0.11 0.02 -0.26 -0.04 0.97 0.57 3m8qB1 VAL 111 HG23 -0.15 0.01 -0.30 -0.04 0.95 0.47 3m8qB1 GLY 112 H -0.22 0.16 0.16 -0.55 8.43 7.98 3m8qB1 GLY 112 HA2 -0.60 0.08 0.40 -0.51 4.01 3.37 3m8qB1 GLY 112 HA3 -0.24 0.03 0.36 -0.51 4.01 3.66 3m8qB1 ASP 113 H -0.34 0.12 -0.37 -0.55 8.40 7.26 3m8qB1 ASP 113 HA -0.65 0.05 0.44 -0.75 4.63 3.72 3m8qB1 ASP 113 HB2 -0.17 0.08 0.01 -0.04 2.71 2.59 3m8qB1 ASP 113 HB3 -0.09 0.08 0.08 -0.04 2.70 2.72 3m8qB1 ALA 114 H -0.60 0.40 -0.34 -0.55 8.40 7.31 3m8qB1 ALA 114 HA -0.19 0.20 0.48 -0.75 4.34 4.08 3m8qB1 ALA 114 HB3 -0.77 0.02 0.02 -0.04 1.41 0.63 3m8qB1 TYR 115 H -0.73 0.29 -0.24 -0.55 8.29 7.06 3m8qB1 TYR 115 HA -0.14 0.06 0.47 -0.75 4.56 4.20 3m8qB1 TYR 115 HB2 -0.17 0.11 -0.03 -0.04 3.06 2.93 3m8qB1 TYR 115 HB3 -0.00 -0.05 -0.03 -0.04 2.98 2.86 3m8qB1 TYR 115 HD2 -0.31 0.01 -0.12 -0.04 7.15 6.68 3m8qB1 TYR 115 HE2 -0.22 -0.07 -0.20 -0.04 6.85 6.32 3m8qB1 PHE 116 H -0.04 0.20 -0.38 -0.55 8.34 7.57 3m8qB1 PHE 116 HA 0.15 0.08 0.40 -0.75 4.62 4.49 3m8qB1 PHE 116 HB2 0.05 0.19 0.07 -0.04 3.15 3.42 3m8qB1 PHE 116 HB3 0.08 -0.02 0.06 -0.04 3.06 3.14 3m8qB1 PHE 116 HD2 0.12 0.09 -0.08 -0.04 7.28 7.36 3m8qB1 PHE 116 HE2 0.15 -0.08 -0.00 -0.04 7.38 7.41 3m8qB1 PHE 116 HZ 0.15 -0.05 -0.02 -0.04 7.32 7.36 3m8qB1 SER 117 H 0.18 0.25 -0.40 -0.55 8.46 7.94 3m8qB1 SER 117 HA 0.16 0.09 0.56 -0.75 4.49 4.55 3m8qB1 SER 117 HB2 0.20 0.14 0.07 -0.04 3.95 4.31 3m8qB1 SER 117 HB3 0.17 -0.06 0.11 -0.04 3.93 4.10 3m8qB1 VAL 118 H 0.23 0.26 -0.32 -0.55 8.24 7.86 3m8qB1 VAL 118 HA 0.19 0.19 0.80 -0.75 4.13 4.55 3m8qB1 VAL 118 HB 0.28 -0.03 0.12 -0.04 2.12 2.45 3m8qB1 VAL 118 HG13 0.20 0.02 -0.09 -0.04 0.97 1.06 3m8qB1 VAL 118 HG23 0.42 0.01 -0.07 -0.04 0.95 1.27 3m8qB1 PRO 119 HA 0.14 0.20 0.61 -0.51 4.44 4.88 3m8qB1 PRO 119 HB2 0.10 -0.05 -0.07 -0.04 2.28 2.21 3m8qB1 PRO 119 HB3 0.10 0.07 0.06 -0.04 2.02 2.20 3m8qB1 PRO 119 HG2 0.10 -0.12 -0.20 -0.04 2.03 1.77 3m8qB1 PRO 119 HG3 0.09 0.14 -0.06 -0.04 2.03 2.16 3m8qB1 PRO 119 HD2 0.13 0.04 0.09 -0.04 3.68 3.89 3m8qB1 PRO 119 HD3 0.12 0.26 0.13 -0.04 3.65 4.12 3m8qB1 LEU 120 H 0.13 0.78 0.22 -0.55 8.37 8.95 3m8qB1 LEU 120 HA 0.15 0.05 0.67 -0.75 4.35 4.46 3m8qB1 LEU 120 HB2 0.17 0.01 -0.64 -0.04 1.64 1.14 3m8qB1 LEU 120 HB3 0.15 0.09 -0.47 -0.04 1.64 1.37 3m8qB1 LEU 120 HG 0.16 0.01 -0.40 -0.04 1.64 1.37 3m8qB1 LEU 120 HD13 0.10 -0.04 -0.11 -0.04 0.93 0.85 3m8qB1 LEU 120 HD23 0.10 0.05 -0.23 -0.04 0.89 0.77 3m8qB1 ASP 121 H 0.11 0.20 0.08 -0.55 8.40 8.24 3m8qB1 ASP 121 HA 0.09 -0.01 0.34 -0.75 4.63 4.29 3m8qB1 ASP 121 HB2 0.08 0.33 0.04 -0.04 2.71 3.12 3m8qB1 ASP 121 HB3 0.09 -0.01 0.19 -0.04 2.70 2.93 3m8qB1 GLU 122 H 0.07 0.16 0.21 -0.55 8.60 8.49 3m8qB1 GLU 122 HA 0.04 0.17 0.46 -0.75 4.29 4.20 3m8qB1 GLU 122 HB2 0.04 0.04 0.19 -0.04 2.09 2.32 3m8qB1 GLU 122 HB3 0.03 -0.05 0.08 -0.04 1.99 2.01 3m8qB1 GLU 122 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 3m8qB1 GLU 122 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.30 3m8qB1 ASP 123 H 0.06 0.04 -0.24 -0.55 8.40 7.72 3m8qB1 ASP 123 HA -0.00 0.10 0.44 -0.75 4.63 4.42 3m8qB1 ASP 123 HB2 0.08 0.01 0.02 -0.04 2.71 2.78 3m8qB1 ASP 123 HB3 0.06 0.05 0.08 -0.04 2.70 2.84 3m8qB1 PHE 124 H 0.15 0.41 -0.27 -0.55 8.34 8.08 3m8qB1 PHE 124 HA 0.04 0.13 0.72 -0.75 4.62 4.76 3m8qB1 PHE 124 HB2 -0.01 -0.03 0.04 -0.04 3.15 3.10 3m8qB1 PHE 124 HB3 -0.07 0.11 0.03 -0.04 3.06 3.09 3m8qB1 PHE 124 HD2 -0.18 0.06 -0.20 -0.04 7.28 6.92 3m8qB1 PHE 124 HE2 -0.96 0.02 -0.13 -0.04 7.38 6.27 3m8qB1 PHE 124 HZ -0.70 -0.02 -0.10 -0.04 7.32 6.46 3m8qB1 ARG 125 H 0.02 0.38 -0.10 -0.55 8.46 8.21 3m8qB1 ARG 125 HA -0.04 0.03 0.26 -0.75 4.34 3.84 3m8qB1 ARG 125 HB2 -0.03 0.05 0.10 -0.04 1.90 1.97 3m8qB1 ARG 125 HB3 -0.00 0.07 0.00 -0.04 1.80 1.83 3m8qB1 ARG 125 HG2 0.08 0.00 -0.10 -0.04 1.67 1.62 3m8qB1 ARG 125 HG3 0.06 0.02 -0.20 -0.04 1.67 1.50 3m8qB1 ARG 125 HD2 0.02 -0.10 0.06 -0.04 3.22 3.16 3m8qB1 ARG 125 HD3 0.05 0.09 0.13 -0.04 3.22 3.45 3m8qB1 LYS 126 H -0.26 0.18 -0.32 -0.55 8.42 7.46 3m8qB1 LYS 126 HA -0.12 0.04 0.33 -0.75 4.32 3.81 3m8qB1 LYS 126 HB2 -0.10 -0.03 0.05 -0.04 1.87 1.75 3m8qB1 LYS 126 HB3 -0.16 -0.00 0.05 -0.04 1.79 1.64 3m8qB1 LYS 126 HG2 -0.47 0.09 -0.07 -0.04 1.46 0.97 3m8qB1 LYS 126 HG3 -1.26 0.01 -0.06 -0.04 1.46 0.11 3m8qB1 LYS 126 HD2 -0.09 -0.04 -0.01 -0.04 1.69 1.51 3m8qB1 LYS 126 HD3 -0.14 -0.02 0.01 -0.04 1.68 1.49 3m8qB1 LYS 126 HE2 -0.23 0.09 0.06 -0.04 2.99 2.87 3m8qB1 LYS 126 HE3 -0.70 0.01 0.04 -0.04 2.99 2.30 3m8qB1 TYR 127 H -0.71 0.58 -0.20 -0.55 8.29 7.41 3m8qB1 TYR 127 HA -0.47 0.04 0.51 -0.75 4.56 3.89 3m8qB1 TYR 127 HB2 -1.41 0.12 0.06 -0.04 3.06 1.79 3m8qB1 TYR 127 HB3 -0.61 -0.07 0.14 -0.04 2.98 2.40 3m8qB1 TYR 127 HD2 -1.21 0.01 0.08 -0.04 7.15 6.00 3m8qB1 TYR 127 HE2 -0.41 -0.05 0.05 -0.04 6.85 6.40 3m8qB1 THR 128 H -0.15 0.55 -0.29 -0.55 8.28 7.84 3m8qB1 THR 128 HA 0.27 0.08 0.60 -0.75 4.39 4.59 3m8qB1 THR 128 HB 0.38 -0.05 0.15 -0.04 4.32 4.76 3m8qB1 THR 128 HG23 -0.28 -0.00 -0.08 -0.04 1.22 0.81 3m8qB1 ALA 129 H 0.07 0.22 -0.40 -0.55 8.40 7.75 3m8qB1 ALA 129 HA 0.03 0.23 0.64 -0.75 4.34 4.48 3m8qB1 ALA 129 HB3 0.05 -0.01 -0.03 -0.04 1.41 1.38 3m8qB1 PHE 130 H -0.19 0.54 0.40 -0.55 8.34 8.53 3m8qB1 PHE 130 HA 0.01 0.07 0.74 -0.75 4.62 4.68 3m8qB1 PHE 130 HB2 -0.03 -0.01 0.08 -0.04 3.15 3.14 3m8qB1 PHE 130 HB3 0.00 0.07 -0.13 -0.04 3.06 2.95 3m8qB1 PHE 130 HD2 0.11 0.14 -0.25 -0.04 7.28 7.23 3m8qB1 PHE 130 HE2 -0.14 -0.03 -0.23 -0.04 7.38 6.94 3m8qB1 PHE 130 HZ -0.38 -0.04 -0.19 -0.04 7.32 6.68 3m8qB1 THR 131 H 0.19 0.25 0.17 -0.55 8.28 8.34 3m8qB1 THR 131 HA 0.00 0.33 0.96 -0.75 4.39 4.93 3m8qB1 THR 131 HB 0.01 -0.08 -0.02 -0.04 4.32 4.19 3m8qB1 THR 131 HG23 -0.03 0.00 -0.35 -0.04 1.22 0.79 3m8qB1 ILE 132 H 0.05 0.76 0.18 -0.55 8.25 8.70 3m8qB1 ILE 132 HA 0.04 0.14 0.77 -0.75 4.18 4.37 3m8qB1 ILE 132 HB 0.07 -0.11 0.18 -0.04 1.89 1.99 3m8qB1 ILE 132 HG12 0.12 -0.00 -0.10 -0.04 1.49 1.47 3m8qB1 ILE 132 HG13 0.32 0.02 -0.18 -0.04 1.21 1.32 3m8qB1 ILE 132 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.87 3m8qB1 ILE 132 HD13 0.25 -0.02 -0.17 -0.04 0.88 0.90 3m8qB1 PRO 133 HA -0.04 0.12 0.58 -0.51 4.44 4.59 3m8qB1 PRO 133 HB2 -0.06 0.02 0.01 -0.04 2.28 2.21 3m8qB1 PRO 133 HB3 -0.05 0.08 0.04 -0.04 2.02 2.04 3m8qB1 PRO 133 HG2 -0.06 -0.08 -0.01 -0.04 2.03 1.83 3m8qB1 PRO 133 HG3 -0.06 0.12 0.01 -0.04 2.03 2.06 3m8qB1 PRO 133 HD2 -0.05 0.01 0.20 -0.04 3.68 3.80 3m8qB1 PRO 133 HD3 -0.04 0.40 0.17 -0.04 3.65 4.13 3m8qB1 SER 134 H -0.05 0.22 0.14 -0.55 8.46 8.23 3m8qB1 SER 134 HA -0.05 0.16 0.83 -0.75 4.49 4.68 3m8qB1 SER 134 HB2 -0.04 -0.01 0.08 -0.04 3.95 3.94 3m8qB1 SER 134 HB3 -0.05 0.05 -0.02 -0.04 3.93 3.88 3m8qB1 ILE 135 H -0.05 0.13 0.13 -0.55 8.25 7.91 3m8qB1 ILE 135 HA -0.06 0.09 0.49 -0.75 4.18 3.95 3m8qB1 ILE 135 HB -0.04 0.00 0.13 -0.04 1.89 1.94 3m8qB1 ILE 135 HG12 -0.06 0.03 0.02 -0.04 1.49 1.45 3m8qB1 ILE 135 HG13 -0.06 0.02 0.02 -0.04 1.21 1.14 3m8qB1 ILE 135 HG23 -0.04 0.01 -0.02 -0.04 0.93 0.84 3m8qB1 ILE 135 HD13 -0.05 -0.01 0.06 -0.04 0.88 0.84 3m8qB1 ASN 136 H -0.06 0.16 0.20 -0.55 8.53 8.29 3m8qB1 ASN 136 HA -0.05 0.05 0.33 -0.75 4.76 4.33 3m8qB1 ASN 136 HB2 -0.04 -0.06 -0.09 -0.04 2.88 2.66 3m8qB1 ASN 136 HB3 -0.03 0.10 -0.04 -0.04 2.79 2.77 3m8qB1 ASN 136 HD21 -0.03 0.00 0.02 -0.04 7.03 6.99 3m8qB1 ASN 136 HD22 -0.03 -0.00 0.01 -0.04 7.74 7.67 3m8qB1 ASN 137 H -0.05 0.25 -0.38 -0.55 8.53 7.80 3m8qB1 ASN 137 HA -0.05 0.06 0.20 -0.75 4.76 4.21 3m8qB1 ASN 137 HB2 -0.04 0.07 -0.14 -0.04 2.88 2.73 3m8qB1 ASN 137 HB3 -0.04 0.04 0.12 -0.04 2.79 2.87 3m8qB1 ASN 137 HD21 -0.07 0.00 -0.04 -0.04 7.03 6.88 3m8qB1 ASN 137 HD22 -0.05 0.00 -0.20 -0.04 7.74 7.45 3m8qB1 GLU 138 H -0.04 0.28 -0.44 -0.55 8.60 7.85 3m8qB1 GLU 138 HA -0.03 0.10 0.42 -0.75 4.29 4.02 3m8qB1 GLU 138 HB2 -0.03 0.01 0.05 -0.04 2.09 2.07 3m8qB1 GLU 138 HB3 -0.03 -0.05 -0.02 -0.04 1.99 1.85 3m8qB1 GLU 138 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.27 3m8qB1 GLU 138 HG3 -0.03 0.11 -0.04 -0.04 2.34 2.33 3m8qB1 THR 139 H -0.04 0.04 -0.17 -0.55 8.28 7.56 3m8qB1 THR 139 HA -0.04 0.25 0.77 -0.75 4.39 4.62 3m8qB1 THR 139 HB -0.04 0.02 0.05 -0.04 4.32 4.30 3m8qB1 THR 139 HG23 -0.03 0.00 -0.13 -0.04 1.22 1.02 3m8qB1 PRO 140 HA -0.05 0.08 0.34 -0.51 4.44 4.30 3m8qB1 PRO 140 HB2 -0.06 0.03 -0.01 -0.04 2.28 2.19 3m8qB1 PRO 140 HB3 -0.06 0.05 0.06 -0.04 2.02 2.04 3m8qB1 PRO 140 HG2 -0.05 0.02 0.06 -0.04 2.03 2.02 3m8qB1 PRO 140 HG3 -0.04 0.05 0.06 -0.04 2.03 2.06 3m8qB1 PRO 140 HD2 -0.05 0.05 0.15 -0.04 3.68 3.80 3m8qB1 PRO 140 HD3 -0.04 0.17 0.17 -0.04 3.65 3.90 3m8qB1 GLY 141 H -0.06 -0.05 -0.41 -0.55 8.43 7.36 3m8qB1 GLY 141 HA2 -0.05 -0.01 0.34 -0.51 4.01 3.78 3m8qB1 GLY 141 HA3 -0.06 0.19 0.77 -0.51 4.01 4.40 3m8qB1 ILE 142 H -0.06 0.26 0.15 -0.55 8.25 8.06 3m8qB1 ILE 142 HA -0.20 0.02 0.51 -0.75 4.18 3.76 3m8qB1 ILE 142 HB -0.00 -0.03 0.12 -0.04 1.89 1.94 3m8qB1 ILE 142 HG12 -0.07 0.01 -0.00 -0.04 1.49 1.38 3m8qB1 ILE 142 HG13 -0.06 -0.13 0.06 -0.04 1.21 1.04 3m8qB1 ILE 142 HG23 -0.38 0.02 -0.07 -0.04 0.93 0.46 3m8qB1 ILE 142 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 3m8qB1 ARG 143 H -0.30 0.14 0.29 -0.55 8.46 8.03 3m8qB1 ARG 143 HA -0.22 0.31 0.96 -0.75 4.34 4.63 3m8qB1 ARG 143 HB2 -0.20 0.01 0.21 -0.04 1.90 1.87 3m8qB1 ARG 143 HB3 -0.17 0.05 0.05 -0.04 1.80 1.68 3m8qB1 ARG 143 HG2 -0.12 0.08 -0.15 -0.04 1.67 1.43 3m8qB1 ARG 143 HG3 -0.11 -0.02 -0.03 -0.04 1.67 1.46 3m8qB1 ARG 143 HD2 -0.09 0.09 -0.07 -0.04 3.22 3.11 3m8qB1 ARG 143 HD3 -0.07 -0.06 -0.12 -0.04 3.22 2.94 3m8qB1 TYR 144 H -0.41 0.60 0.36 -0.55 8.29 8.29 3m8qB1 TYR 144 HA -0.29 0.20 0.78 -0.75 4.56 4.50 3m8qB1 TYR 144 HB2 -1.55 -0.02 -0.16 -0.04 3.06 1.30 3m8qB1 TYR 144 HB3 -0.52 0.02 -0.09 -0.04 2.98 2.35 3m8qB1 TYR 144 HD2 -0.26 -0.00 -0.41 -0.04 7.15 6.44 3m8qB1 TYR 144 HE2 -0.06 -0.03 -0.16 -0.04 6.85 6.55 3m8qB1 GLN 145 H -0.06 0.40 0.26 -0.55 8.47 8.52 3m8qB1 GLN 145 HA 0.06 0.21 0.43 -0.75 4.36 4.30 3m8qB1 GLN 145 HB2 0.01 0.12 -0.07 -0.04 2.15 2.17 3m8qB1 GLN 145 HB3 -0.04 -0.02 -0.24 -0.04 2.02 1.67 3m8qB1 GLN 145 HG2 -0.03 0.01 -0.14 -0.04 2.40 2.20 3m8qB1 GLN 145 HG3 0.01 0.15 -0.43 -0.04 2.39 2.08 3m8qB1 GLN 145 HE21 -0.04 -0.06 -0.11 -0.04 6.97 6.72 3m8qB1 GLN 145 HE22 -0.01 0.06 -0.16 -0.04 7.69 7.54 3m8qB1 TYR 146 H 0.30 0.17 0.09 -0.55 8.29 8.29 3m8qB1 TYR 146 HA 0.09 0.14 0.82 -0.75 4.56 4.86 3m8qB1 TYR 146 HB2 0.12 -0.06 0.13 -0.04 3.06 3.20 3m8qB1 TYR 146 HB3 0.12 0.28 0.03 -0.04 2.98 3.36 3m8qB1 TYR 146 HD2 0.26 0.10 -0.05 -0.04 7.15 7.42 3m8qB1 TYR 146 HE2 0.13 0.00 -0.09 -0.04 6.85 6.85 3m8qB1 ASN 147 H 0.12 0.74 0.41 -0.55 8.53 9.26 3m8qB1 ASN 147 HA 0.09 0.06 0.77 -0.75 4.76 4.92 3m8qB1 ASN 147 HB2 0.05 0.24 -0.01 -0.04 2.88 3.13 3m8qB1 ASN 147 HB3 0.06 -0.07 0.07 -0.04 2.79 2.80 3m8qB1 ASN 147 HD21 -0.01 -0.09 -0.53 -0.04 7.03 6.36 3m8qB1 ASN 147 HD22 -0.01 0.34 -0.60 -0.04 7.74 7.43 3m8qB1 VAL 148 H 0.27 0.10 0.22 -0.55 8.24 8.28 3m8qB1 VAL 148 HA 0.19 0.09 0.87 -0.75 4.13 4.53 3m8qB1 VAL 148 HB 0.27 0.24 0.12 -0.04 2.12 2.71 3m8qB1 VAL 148 HG13 0.13 0.04 -0.13 -0.04 0.97 0.97 3m8qB1 VAL 148 HG23 0.32 0.01 -0.07 -0.04 0.95 1.17 3m8qB1 LEU 149 H 0.24 0.62 0.16 -0.55 8.37 8.84 3m8qB1 LEU 149 HA 0.21 -0.02 0.38 -0.75 4.35 4.16 3m8qB1 LEU 149 HB2 0.21 0.07 0.20 -0.04 1.64 2.08 3m8qB1 LEU 149 HB3 0.04 -0.11 0.04 -0.04 1.64 1.56 3m8qB1 LEU 149 HG 0.21 0.19 -0.07 -0.04 1.64 1.93 3m8qB1 LEU 149 HD13 0.17 -0.00 0.04 -0.04 0.93 1.10 3m8qB1 LEU 149 HD23 0.22 -0.04 -0.09 -0.04 0.89 0.94 3m8qB1 PRO 150 HA -0.07 0.12 0.65 -0.51 4.44 4.63 3m8qB1 PRO 150 HB2 -0.26 0.06 -0.06 -0.04 2.28 1.98 3m8qB1 PRO 150 HB3 -1.54 0.07 0.05 -0.04 2.02 0.55 3m8qB1 PRO 150 HG2 -0.50 -0.13 0.04 -0.04 2.03 1.40 3m8qB1 PRO 150 HG3 -0.40 0.06 0.04 -0.04 2.03 1.69 3m8qB1 PRO 150 HD2 0.35 -0.06 0.16 -0.04 3.68 4.09 3m8qB1 PRO 150 HD3 0.02 0.24 0.20 -0.04 3.65 4.07 3m8qB1 GLN 151 H 0.25 0.15 0.13 -0.55 8.47 8.46 3m8qB1 GLN 151 HA 0.18 0.05 0.49 -0.75 4.36 4.32 3m8qB1 GLN 151 HB2 0.22 0.01 0.13 -0.04 2.15 2.47 3m8qB1 GLN 151 HB3 0.13 -0.01 0.07 -0.04 2.02 2.16 3m8qB1 GLN 151 HG2 -0.09 -0.01 0.08 -0.04 2.40 2.34 3m8qB1 GLN 151 HG3 -0.07 0.06 0.05 -0.04 2.39 2.38 3m8qB1 GLN 151 HE21 0.18 -0.00 -0.01 -0.04 6.97 7.10 3m8qB1 GLN 151 HE22 0.34 -0.01 0.02 -0.04 7.69 8.01 3m8qB1 GLY 152 H 0.12 0.12 0.09 -0.55 8.43 8.22 3m8qB1 GLY 152 HA2 0.21 0.03 0.37 -0.51 4.01 4.10 3m8qB1 GLY 152 HA3 0.39 0.23 0.76 -0.51 4.01 4.88 3m8qB1 TRP 153 H 0.06 0.35 -0.44 -0.55 7.97 7.40 3m8qB1 TRP 153 HA -0.29 0.04 0.55 -0.75 4.62 4.16 3m8qB1 TRP 153 HB2 -1.37 0.08 0.02 -0.04 3.23 1.92 3m8qB1 TRP 153 HB3 -0.50 0.15 0.10 -0.04 3.23 2.94 3m8qB1 TRP 153 HD1 -0.18 0.01 -0.00 -0.04 7.22 7.01 3m8qB1 TRP 153 HE1 0.08 0.11 -0.13 -0.04 10.20 10.22 3m8qB1 TRP 153 HE3 -0.26 0.11 -0.04 -0.04 7.59 7.36 3m8qB1 TRP 153 HZ2 -0.75 0.06 -0.05 -0.04 7.44 6.66 3m8qB1 TRP 153 HZ3 -0.23 0.08 -0.15 -0.04 7.13 6.78 3m8qB1 TRP 153 HH2 -0.98 0.04 -0.08 -0.04 7.19 6.14 3m8qB1 LYS 154 H -0.50 0.16 0.17 -0.55 8.42 7.70 3m8qB1 LYS 154 HA -0.65 0.10 0.45 -0.75 4.32 3.47 3m8qB1 LYS 154 HB2 -1.54 -0.02 0.10 -0.04 1.87 0.36 3m8qB1 LYS 154 HB3 -1.74 0.08 0.05 -0.04 1.79 0.14 3m8qB1 LYS 154 HG2 -0.82 0.00 0.03 -0.04 1.46 0.63 3m8qB1 LYS 154 HG3 -0.61 0.01 0.03 -0.04 1.46 0.85 3m8qB1 LYS 154 HD2 -1.46 -0.02 -0.01 -0.04 1.69 0.16 3m8qB1 LYS 154 HD3 -2.23 0.08 -0.01 -0.04 1.68 -0.53 3m8qB1 LYS 154 HE2 -0.41 0.01 -0.02 -0.04 2.99 2.53 3m8qB1 LYS 154 HE3 -0.33 -0.03 -0.02 -0.04 2.99 2.58 3m8qB1 GLY 155 H -2.65 0.02 -0.32 -0.55 8.43 4.93 3m8qB1 GLY 155 HA2 -0.62 0.12 0.45 -0.51 4.01 3.44 3m8qB1 GLY 155 HA3 -3.04 0.04 0.20 -0.51 4.01 0.71 3m8qB1 SER 156 H -0.81 0.20 -0.29 -0.55 8.46 7.01 3m8qB1 SER 156 HA -0.28 0.03 0.37 -0.75 4.49 3.86 3m8qB1 SER 156 HB2 -0.71 0.12 0.07 -0.04 3.95 3.38 3m8qB1 SER 156 HB3 -1.13 -0.03 -0.08 -0.04 3.93 2.65 3m8qB1 PRO 157 HA 0.01 0.04 0.36 -0.51 4.44 4.33 3m8qB1 PRO 157 HB2 -0.09 0.07 -0.07 -0.04 2.28 2.15 3m8qB1 PRO 157 HB3 -0.01 0.19 0.02 -0.04 2.02 2.18 3m8qB1 PRO 157 HG2 -0.30 0.18 0.05 -0.04 2.03 1.92 3m8qB1 PRO 157 HG3 -0.28 -0.14 0.09 -0.04 2.03 1.65 3m8qB1 PRO 157 HD2 -0.53 0.01 -0.26 -0.04 3.68 2.86 3m8qB1 PRO 157 HD3 -0.51 0.10 0.03 -0.04 3.65 3.22 3m8qB1 ALA 158 H -0.24 0.20 -0.42 -0.55 8.40 7.40 3m8qB1 ALA 158 HA -0.05 0.15 0.44 -0.75 4.34 4.13 3m8qB1 ALA 158 HB3 -0.07 0.04 0.11 -0.04 1.41 1.44 3m8qB1 ILE 159 H -0.06 0.47 -0.11 -0.55 8.25 8.00 3m8qB1 ILE 159 HA 0.03 0.06 0.52 -0.75 4.18 4.03 3m8qB1 ILE 159 HB 0.06 0.10 0.17 -0.04 1.89 2.18 3m8qB1 ILE 159 HG12 0.25 -0.05 0.00 -0.04 1.49 1.65 3m8qB1 ILE 159 HG13 0.30 -0.01 -0.03 -0.04 1.21 1.42 3m8qB1 ILE 159 HG23 0.13 -0.01 -0.09 -0.04 0.93 0.92 3m8qB1 ILE 159 HD13 0.13 -0.01 -0.08 -0.04 0.88 0.88 3m8qB1 PHE 160 H 0.14 0.54 -0.00 -0.55 8.34 8.46 3m8qB1 PHE 160 HA 0.04 0.01 0.37 -0.75 4.62 4.29 3m8qB1 PHE 160 HB2 0.15 0.08 0.06 -0.04 3.15 3.39 3m8qB1 PHE 160 HB3 0.18 0.03 -0.02 -0.04 3.06 3.20 3m8qB1 PHE 160 HD2 0.10 0.02 -0.13 -0.04 7.28 7.24 3m8qB1 PHE 160 HE2 -0.01 0.05 -0.09 -0.04 7.38 7.29 3m8qB1 PHE 160 HZ -0.04 0.09 -0.08 -0.04 7.32 7.24 3m8qB1 GLN 161 H 0.05 0.53 -0.39 -0.55 8.47 8.12 3m8qB1 GLN 161 HA 0.02 -0.07 0.31 -0.75 4.36 3.87 3m8qB1 GLN 161 HB2 -0.00 -0.08 0.08 -0.04 2.15 2.10 3m8qB1 GLN 161 HB3 0.01 0.21 0.14 -0.04 2.02 2.34 3m8qB1 GLN 161 HG2 -0.03 0.34 0.07 -0.04 2.40 2.73 3m8qB1 GLN 161 HG3 -0.04 -0.12 -0.08 -0.04 2.39 2.11 3m8qB1 GLN 161 HE21 -0.02 0.17 -0.23 -0.04 6.97 6.85 3m8qB1 GLN 161 HE22 -0.05 0.21 0.18 -0.04 7.69 7.99 3m8qB1 SER 162 H -0.09 0.33 -0.27 -0.55 8.46 7.88 3m8qB1 SER 162 HA -0.10 0.02 0.39 -0.75 4.49 4.06 3m8qB1 SER 162 HB2 -0.08 -0.05 0.03 -0.04 3.95 3.81 3m8qB1 SER 162 HB3 -0.07 0.03 0.11 -0.04 3.93 3.97 3m8qB1 SER 163 H -0.40 0.36 -0.06 -0.55 8.46 7.82 3m8qB1 SER 163 HA -0.37 0.01 0.52 -0.75 4.49 3.91 3m8qB1 SER 163 HB2 -1.66 0.13 0.14 -0.04 3.95 2.52 3m8qB1 SER 163 HB3 -0.68 -0.01 0.05 -0.04 3.93 3.25 3m8qB1 MET 164 H -0.46 0.53 -0.12 -0.55 8.47 7.88 3m8qB1 MET 164 HA -0.16 0.01 0.35 -0.75 4.52 3.96 3m8qB1 MET 164 HB2 0.20 -0.00 -0.08 -0.04 2.15 2.23 3m8qB1 MET 164 HB3 -0.02 0.17 0.07 -0.04 2.03 2.20 3m8qB1 MET 164 HG2 0.07 -0.01 -0.11 -0.04 2.63 2.54 3m8qB1 MET 164 HG3 -0.01 -0.01 -0.20 -0.04 2.56 2.29 3m8qB1 MET 164 HE3 0.13 0.00 -0.12 -0.04 2.10 2.06 3m8qB1 THR 165 H -0.16 0.58 -0.15 -0.55 8.28 8.00 3m8qB1 THR 165 HA -0.07 0.00 0.40 -0.75 4.39 3.97 3m8qB1 THR 165 HB -0.09 0.13 0.14 -0.04 4.32 4.46 3m8qB1 THR 165 HG23 -0.04 -0.02 -0.04 -0.04 1.22 1.07 3m8qB1 LYS 166 H -0.23 0.34 -0.23 -0.55 8.42 7.74 3m8qB1 LYS 166 HA -0.08 -0.02 0.39 -0.75 4.32 3.86 3m8qB1 LYS 166 HB2 -0.46 0.20 0.19 -0.04 1.87 1.75 3m8qB1 LYS 166 HB3 -0.11 -0.06 0.05 -0.04 1.79 1.62 3m8qB1 LYS 166 HG2 -0.05 -0.08 0.06 -0.04 1.46 1.35 3m8qB1 LYS 166 HG3 -0.15 0.27 0.17 -0.04 1.46 1.72 3m8qB1 LYS 166 HD2 -0.09 0.02 0.06 -0.04 1.69 1.64 3m8qB1 LYS 166 HD3 0.05 -0.06 0.03 -0.04 1.68 1.66 3m8qB1 LYS 166 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 3m8qB1 LYS 166 HE3 -0.06 0.06 -0.05 -0.04 2.99 2.90 3m8qB1 ILE 167 H -0.58 0.44 -0.11 -0.55 8.25 7.45 3m8qB1 ILE 167 HA -0.62 0.01 0.37 -0.75 4.18 3.19 3m8qB1 ILE 167 HB -0.36 0.10 0.12 -0.04 1.89 1.71 3m8qB1 ILE 167 HG12 -2.50 -0.04 0.02 -0.04 1.49 -1.06 3m8qB1 ILE 167 HG13 -1.13 0.26 0.11 -0.04 1.21 0.41 3m8qB1 ILE 167 HG23 -0.18 0.01 -0.15 -0.04 0.93 0.56 3m8qB1 ILE 167 HD13 -0.15 -0.02 -0.09 -0.04 0.88 0.57 3m8qB1 LEU 168 H -0.15 0.53 -0.18 -0.55 8.37 8.02 3m8qB1 LEU 168 HA -0.03 0.01 0.48 -0.75 4.35 4.05 3m8qB1 LEU 168 HB2 -0.03 0.09 0.03 -0.04 1.64 1.68 3m8qB1 LEU 168 HB3 0.01 -0.10 0.03 -0.04 1.64 1.54 3m8qB1 LEU 168 HG -0.08 0.23 0.01 -0.04 1.64 1.76 3m8qB1 LEU 168 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.73 3m8qB1 LEU 168 HD23 -0.08 -0.02 -0.12 -0.04 0.89 0.62 3m8qB1 GLU 169 H -0.03 0.42 -0.27 -0.55 8.60 8.17 3m8qB1 GLU 169 HA 0.01 -0.04 0.35 -0.75 4.29 3.86 3m8qB1 GLU 169 HB2 -0.00 0.20 0.23 -0.04 2.09 2.47 3m8qB1 GLU 169 HB3 0.04 -0.04 0.07 -0.04 1.99 2.03 3m8qB1 GLU 169 HG2 0.02 -0.09 0.00 -0.04 2.34 2.23 3m8qB1 GLU 169 HG3 0.00 -0.01 0.04 -0.04 2.34 2.34 3m8qB1 PRO 170 HA 0.07 0.02 0.47 -0.51 4.44 4.49 3m8qB1 PRO 170 HB2 0.29 0.03 0.08 -0.04 2.28 2.63 3m8qB1 PRO 170 HB3 0.16 -0.03 0.08 -0.04 2.02 2.19 3m8qB1 PRO 170 HG2 0.27 0.08 0.08 -0.04 2.03 2.42 3m8qB1 PRO 170 HG3 0.15 -0.02 0.06 -0.04 2.03 2.18 3m8qB1 PRO 170 HD2 0.15 0.30 -0.08 -0.04 3.68 4.01 3m8qB1 PRO 170 HD3 0.11 0.25 0.09 -0.04 3.65 4.07 3m8qB1 PHE 171 H 0.01 0.27 -0.09 -0.55 8.34 7.97 3m8qB1 PHE 171 HA -0.16 -0.05 0.29 -0.75 4.62 3.95 3m8qB1 PHE 171 HB2 -0.84 -0.00 0.09 -0.04 3.15 2.36 3m8qB1 PHE 171 HB3 -0.24 0.12 0.06 -0.04 3.06 2.96 3m8qB1 PHE 171 HD2 -0.18 0.03 -0.16 -0.04 7.28 6.93 3m8qB1 PHE 171 HE2 -0.03 -0.04 -0.07 -0.04 7.38 7.20 3m8qB1 PHE 171 HZ -0.05 -0.06 -0.06 -0.04 7.32 7.11 3m8qB1 ARG 172 H 0.05 0.64 -0.21 -0.55 8.46 8.39 3m8qB1 ARG 172 HA -0.02 0.13 0.45 -0.75 4.34 4.14 3m8qB1 ARG 172 HB2 0.02 0.13 0.05 -0.04 1.90 2.05 3m8qB1 ARG 172 HB3 0.00 -0.05 -0.04 -0.04 1.80 1.67 3m8qB1 ARG 172 HG2 0.06 0.03 0.03 -0.04 1.67 1.75 3m8qB1 ARG 172 HG3 0.08 -0.00 -0.03 -0.04 1.67 1.69 3m8qB1 ARG 172 HD2 0.02 0.00 -0.12 -0.04 3.22 3.08 3m8qB1 ARG 172 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 3m8qB1 LYS 173 H -0.02 0.46 -0.09 -0.55 8.42 8.21 3m8qB1 LYS 173 HA -0.03 -0.00 0.41 -0.75 4.32 3.94 3m8qB1 LYS 173 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 3m8qB1 LYS 173 HB3 0.00 0.10 0.23 -0.04 1.79 2.08 3m8qB1 LYS 173 HG2 -0.01 -0.02 -0.13 -0.04 1.46 1.25 3m8qB1 LYS 173 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.41 3m8qB1 LYS 173 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.66 3m8qB1 LYS 173 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 3m8qB1 LYS 173 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3m8qB1 LYS 173 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 3m8qB1 GLN 174 H -0.09 0.60 -0.05 -0.55 8.47 8.39 3m8qB1 GLN 174 HA -0.07 -0.02 0.39 -0.75 4.36 3.91 3m8qB1 GLN 174 HB2 -0.16 0.09 0.02 -0.04 2.15 2.05 3m8qB1 GLN 174 HB3 -0.10 -0.09 0.04 -0.04 2.02 1.83 3m8qB1 GLN 174 HG2 -0.01 -0.07 0.01 -0.04 2.40 2.29 3m8qB1 GLN 174 HG3 -0.01 0.01 0.00 -0.04 2.39 2.36 3m8qB1 GLN 174 HE21 0.18 -0.04 -0.08 -0.04 6.97 6.99 3m8qB1 GLN 174 HE22 0.08 0.03 -0.03 -0.04 7.69 7.73 3m8qB1 ASN 175 H -0.22 0.34 -0.64 -0.55 8.53 7.47 3m8qB1 ASN 175 HA -0.15 0.02 0.75 -0.75 4.76 4.63 3m8qB1 ASN 175 HB2 -0.60 0.24 0.17 -0.04 2.88 2.65 3m8qB1 ASN 175 HB3 -0.24 -0.18 0.11 -0.04 2.79 2.44 3m8qB1 ASN 175 HD21 -0.46 -0.08 -0.13 -0.04 7.03 6.32 3m8qB1 ASN 175 HD22 -1.14 0.26 -0.06 -0.04 7.74 6.75 3m8qB1 PRO 176 HA -0.04 0.28 0.60 -0.51 4.44 4.77 3m8qB1 PRO 176 HB2 -0.03 -0.04 0.02 -0.04 2.28 2.19 3m8qB1 PRO 176 HB3 -0.03 0.07 0.13 -0.04 2.02 2.15 3m8qB1 PRO 176 HG2 -0.03 -0.08 0.07 -0.04 2.03 1.95 3m8qB1 PRO 176 HG3 -0.03 0.03 0.07 -0.04 2.03 2.05 3m8qB1 PRO 176 HD2 -0.06 -0.00 0.13 -0.04 3.68 3.70 3m8qB1 PRO 176 HD3 -0.07 0.31 -0.12 -0.04 3.65 3.74 3m8qB1 ASP 177 H -0.04 0.06 -0.15 -0.55 8.40 7.72 3m8qB1 ASP 177 HA -0.02 0.16 0.57 -0.75 4.63 4.58 3m8qB1 ASP 177 HB2 -0.02 -0.04 0.03 -0.04 2.71 2.64 3m8qB1 ASP 177 HB3 -0.01 -0.05 0.12 -0.04 2.70 2.72 3m8qB1 ILE 178 H -0.03 0.30 -0.40 -0.55 8.25 7.57 3m8qB1 ILE 178 HA 0.05 0.19 0.88 -0.75 4.18 4.54 3m8qB1 ILE 178 HB -0.01 0.17 0.09 -0.04 1.89 2.10 3m8qB1 ILE 178 HG12 0.08 -0.03 -0.03 -0.04 1.49 1.47 3m8qB1 ILE 178 HG13 -0.01 -0.15 -0.10 -0.04 1.21 0.90 3m8qB1 ILE 178 HG23 0.22 0.00 -0.22 -0.04 0.93 0.89 3m8qB1 ILE 178 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.79 3m8qB1 VAL 179 H 0.05 0.53 0.30 -0.55 8.24 8.57 3m8qB1 VAL 179 HA 0.04 0.24 1.04 -0.75 4.13 4.70 3m8qB1 VAL 179 HB 0.00 0.03 0.05 -0.04 2.12 2.16 3m8qB1 VAL 179 HG13 -0.02 0.01 -0.21 -0.04 0.97 0.72 3m8qB1 VAL 179 HG23 -0.01 -0.03 -0.13 -0.04 0.95 0.73 3m8qB1 ILE 180 H 0.07 0.24 0.16 -0.55 8.25 8.18 3m8qB1 ILE 180 HA 0.12 0.36 1.08 -0.75 4.18 4.99 3m8qB1 ILE 180 HB 0.07 0.00 0.06 -0.04 1.89 1.98 3m8qB1 ILE 180 HG12 0.04 -0.02 -0.12 -0.04 1.49 1.34 3m8qB1 ILE 180 HG13 0.11 0.00 -0.39 -0.04 1.21 0.90 3m8qB1 ILE 180 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.73 3m8qB1 ILE 180 HD13 0.19 0.02 -0.15 -0.04 0.88 0.90 3m8qB1 TYR 181 H 0.25 0.62 0.32 -0.55 8.29 8.93 3m8qB1 TYR 181 HA 0.08 0.19 0.90 -0.75 4.56 4.97 3m8qB1 TYR 181 HB2 0.01 0.01 -0.03 -0.04 3.06 3.00 3m8qB1 TYR 181 HB3 0.14 -0.06 0.09 -0.04 2.98 3.10 3m8qB1 TYR 181 HD2 -0.00 -0.02 -0.03 -0.04 7.15 7.05 3m8qB1 TYR 181 HE2 0.06 0.04 -0.19 -0.04 6.85 6.71 3m8qB1 GLN 182 H -0.11 0.26 0.10 -0.55 8.47 8.17 3m8qB1 GLN 182 HA -0.03 0.20 0.90 -0.75 4.36 4.68 3m8qB1 GLN 182 HB2 0.00 -0.02 -0.00 -0.04 2.15 2.08 3m8qB1 GLN 182 HB3 -0.05 0.02 0.11 -0.04 2.02 2.05 3m8qB1 GLN 182 HG2 0.00 0.03 -0.20 -0.04 2.40 2.19 3m8qB1 GLN 182 HG3 0.02 -0.01 -0.12 -0.04 2.39 2.24 3m8qB1 GLN 182 HE21 0.34 -0.04 -0.12 -0.04 6.97 7.11 3m8qB1 GLN 182 HE22 0.21 0.04 -0.14 -0.04 7.69 7.76 3m8qB1 TYR 183 H 0.10 0.66 0.11 -0.55 8.29 8.61 3m8qB1 TYR 183 HA -0.18 0.18 0.79 -0.75 4.56 4.60 3m8qB1 TYR 183 HB2 -0.31 0.10 -0.22 -0.04 3.06 2.59 3m8qB1 TYR 183 HB3 0.28 -0.07 -0.03 -0.04 2.98 3.12 3m8qB1 TYR 183 HD2 0.08 0.03 -0.11 -0.04 7.15 7.11 3m8qB1 TYR 183 HE2 -0.17 0.04 -0.12 -0.04 6.85 6.56 3m8qB1 MET 184 H -0.46 0.23 -0.01 -0.55 8.47 7.69 3m8qB1 MET 184 HA -0.28 0.09 0.28 -0.75 4.52 3.85 3m8qB1 MET 184 HB2 0.09 0.06 -0.02 -0.04 2.15 2.24 3m8qB1 MET 184 HB3 0.00 -0.03 0.08 -0.04 2.03 2.03 3m8qB1 MET 184 HG2 -0.60 0.05 -0.02 -0.04 2.63 2.01 3m8qB1 MET 184 HG3 -1.05 0.02 -0.18 -0.04 2.56 1.31 3m8qB1 MET 184 HE3 0.01 0.00 -0.07 -0.04 2.10 2.00 3m8qB1 ASP 185 H 0.15 0.12 0.17 -0.55 8.40 8.29 3m8qB1 ASP 185 HA 0.15 0.19 0.51 -0.75 4.63 4.73 3m8qB1 ASP 185 HB2 0.07 0.03 0.08 -0.04 2.71 2.85 3m8qB1 ASP 185 HB3 -0.00 -0.15 0.23 -0.04 2.70 2.73 3m8qB1 ASP 186 H 0.13 0.52 -0.27 -0.55 8.40 8.24 3m8qB1 ASP 186 HA -0.06 0.25 1.14 -0.75 4.63 5.21 3m8qB1 ASP 186 HB2 0.11 0.06 -0.05 -0.04 2.71 2.80 3m8qB1 ASP 186 HB3 -0.21 0.03 -0.04 -0.04 2.70 2.43 3m8qB1 LEU 187 H -0.14 0.54 0.31 -0.55 8.37 8.54 3m8qB1 LEU 187 HA 0.02 0.26 0.91 -0.75 4.35 4.79 3m8qB1 LEU 187 HB2 -0.08 0.00 0.09 -0.04 1.64 1.61 3m8qB1 LEU 187 HB3 -0.04 0.01 -0.11 -0.04 1.64 1.45 3m8qB1 LEU 187 HG -0.05 -0.03 -0.21 -0.04 1.64 1.31 3m8qB1 LEU 187 HD13 -0.06 0.00 -0.13 -0.04 0.93 0.70 3m8qB1 LEU 187 HD23 0.01 0.01 -0.16 -0.04 0.89 0.72 3m8qB1 TYR 188 H 0.26 0.87 0.32 -0.55 8.29 9.18 3m8qB1 TYR 188 HA 0.09 0.23 0.89 -0.75 4.56 5.02 3m8qB1 TYR 188 HB2 0.26 0.01 0.16 -0.04 3.06 3.45 3m8qB1 TYR 188 HB3 0.15 0.00 -0.02 -0.04 2.98 3.07 3m8qB1 TYR 188 HD2 0.14 0.07 -0.19 -0.04 7.15 7.12 3m8qB1 TYR 188 HE2 0.28 0.01 -0.13 -0.04 6.85 6.97 3m8qB1 VAL 189 H 0.09 0.69 0.29 -0.55 8.24 8.76 3m8qB1 VAL 189 HA 0.11 0.36 1.10 -0.75 4.13 4.95 3m8qB1 VAL 189 HB 0.03 -0.09 0.14 -0.04 2.12 2.15 3m8qB1 VAL 189 HG13 0.06 0.00 -0.14 -0.04 0.97 0.85 3m8qB1 VAL 189 HG23 -0.03 0.03 -0.21 -0.04 0.95 0.70 3m8qB1 GLY 190 H 0.10 0.82 0.37 -0.55 8.43 9.18 3m8qB1 GLY 190 HA2 0.09 0.37 1.18 -0.51 4.01 5.13 3m8qB1 GLY 190 HA3 0.03 0.03 0.36 -0.51 4.01 3.92 3m8qB1 SER 191 H 0.01 0.63 0.41 -0.55 8.46 8.95 3m8qB1 SER 191 HA 0.05 0.23 0.68 -0.75 4.49 4.70 3m8qB1 SER 191 HB2 0.11 -0.02 0.11 -0.04 3.95 4.10 3m8qB1 SER 191 HB3 0.23 0.11 -0.25 -0.04 3.93 3.98 3m8qB1 ASP 192 H 0.01 0.24 0.16 -0.55 8.40 8.27 3m8qB1 ASP 192 HA -0.03 0.06 0.85 -0.75 4.63 4.75 3m8qB1 ASP 192 HB2 -0.01 0.01 0.11 -0.04 2.71 2.78 3m8qB1 ASP 192 HB3 -0.02 0.02 0.20 -0.04 2.70 2.86 3m8qB1 LEU 193 H 0.05 -0.00 -0.26 -0.55 8.37 7.61 3m8qB1 LEU 193 HA 0.03 0.04 0.35 -0.75 4.35 4.02 3m8qB1 LEU 193 HB2 0.15 0.01 -0.07 -0.04 1.64 1.69 3m8qB1 LEU 193 HB3 0.10 0.01 -0.17 -0.04 1.64 1.53 3m8qB1 LEU 193 HG 0.04 -0.02 -0.02 -0.04 1.64 1.60 3m8qB1 LEU 193 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 3m8qB1 LEU 193 HD23 0.07 0.02 -0.20 -0.04 0.89 0.73 3m8qB1 GLU 194 H 0.03 0.08 0.15 -0.55 8.60 8.31 3m8qB1 GLU 194 HA 0.01 0.18 0.49 -0.75 4.29 4.22 3m8qB1 GLU 194 HB2 0.02 -0.02 0.18 -0.04 2.09 2.22 3m8qB1 GLU 194 HB3 0.01 -0.09 0.08 -0.04 1.99 1.95 3m8qB1 GLU 194 HG2 -0.00 0.03 0.09 -0.04 2.34 2.42 3m8qB1 GLU 194 HG3 0.00 0.09 0.07 -0.04 2.34 2.46 3m8qB1 ILE 195 H 0.01 0.22 0.15 -0.55 8.25 8.09 3m8qB1 ILE 195 HA 0.09 0.12 0.32 -0.75 4.18 3.96 3m8qB1 ILE 195 HB 0.02 0.08 0.14 -0.04 1.89 2.09 3m8qB1 ILE 195 HG12 0.03 0.04 -0.00 -0.04 1.49 1.51 3m8qB1 ILE 195 HG13 0.03 -0.03 -0.02 -0.04 1.21 1.15 3m8qB1 ILE 195 HG23 -0.01 0.00 0.01 -0.04 0.93 0.89 3m8qB1 ILE 195 HD13 0.13 0.02 -0.02 -0.04 0.88 0.96 3m8qB1 GLY 196 H 0.02 0.08 -0.22 -0.55 8.43 7.76 3m8qB1 GLY 196 HA2 0.01 0.12 0.40 -0.51 4.01 4.03 3m8qB1 GLY 196 HA3 0.01 0.06 0.26 -0.51 4.01 3.83 3m8qB1 GLN 197 H 0.04 0.14 -0.14 -0.55 8.47 7.96 3m8qB1 GLN 197 HA 0.03 0.07 0.42 -0.75 4.36 4.14 3m8qB1 GLN 197 HB2 0.05 0.05 0.10 -0.04 2.15 2.31 3m8qB1 GLN 197 HB3 0.04 0.04 -0.00 -0.04 2.02 2.06 3m8qB1 GLN 197 HG2 0.02 0.05 0.02 -0.04 2.40 2.45 3m8qB1 GLN 197 HG3 0.02 -0.08 0.05 -0.04 2.39 2.33 3m8qB1 GLN 197 HE21 0.01 0.03 0.02 -0.04 6.97 6.99 3m8qB1 GLN 197 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 3m8qB1 HIS 198 H 0.15 0.60 -0.24 -0.55 8.41 8.37 3m8qB1 HIS 198 HA 0.04 0.03 0.30 -0.75 4.63 4.25 3m8qB1 HIS 198 HB2 0.03 0.04 -0.24 -0.04 3.26 3.05 3m8qB1 HIS 198 HB3 0.03 0.06 -0.03 -0.04 3.20 3.22 3m8qB1 HIS 198 HD2 0.04 -0.00 -0.21 -0.04 6.97 6.75 3m8qB1 HIS 198 HE1 0.02 0.13 -0.11 -0.04 7.75 7.75 3m8qB1 ARG 199 H 0.10 0.54 -0.16 -0.55 8.46 8.38 3m8qB1 ARG 199 HA -0.01 0.05 0.34 -0.75 4.34 3.96 3m8qB1 ARG 199 HB2 0.03 0.09 0.17 -0.04 1.90 2.15 3m8qB1 ARG 199 HB3 0.04 -0.03 0.01 -0.04 1.80 1.77 3m8qB1 ARG 199 HG2 0.12 0.00 0.01 -0.04 1.67 1.76 3m8qB1 ARG 199 HG3 0.13 0.02 0.03 -0.04 1.67 1.81 3m8qB1 ARG 199 HD2 -0.03 -0.02 -0.08 -0.04 3.22 3.06 3m8qB1 ARG 199 HD3 -0.07 -0.02 -0.02 -0.04 3.22 3.06 3m8qB1 THR 200 H 0.02 0.35 -0.32 -0.55 8.28 7.78 3m8qB1 THR 200 HA 0.02 0.00 0.41 -0.75 4.39 4.07 3m8qB1 THR 200 HB 0.03 0.14 0.17 -0.04 4.32 4.62 3m8qB1 THR 200 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.16 3m8qB1 LYS 201 H 0.01 0.51 -0.17 -0.55 8.42 8.22 3m8qB1 LYS 201 HA 0.16 0.01 0.44 -0.75 4.32 4.18 3m8qB1 LYS 201 HB2 0.01 0.14 0.11 -0.04 1.87 2.10 3m8qB1 LYS 201 HB3 0.27 -0.00 0.01 -0.04 1.79 2.02 3m8qB1 LYS 201 HG2 0.05 0.03 0.04 -0.04 1.46 1.53 3m8qB1 LYS 201 HG3 0.04 -0.07 -0.03 -0.04 1.46 1.36 3m8qB1 LYS 201 HD2 -0.07 0.04 -0.02 -0.04 1.69 1.60 3m8qB1 LYS 201 HD3 0.09 -0.02 0.00 -0.04 1.68 1.70 3m8qB1 LYS 201 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.89 3m8qB1 LYS 201 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 3m8qB1 ILE 202 H -0.09 0.37 -0.29 -0.55 8.25 7.69 3m8qB1 ILE 202 HA -0.14 0.06 0.45 -0.75 4.18 3.79 3m8qB1 ILE 202 HB -0.08 0.12 0.17 -0.04 1.89 2.06 3m8qB1 ILE 202 HG12 -0.49 0.21 -0.08 -0.04 1.49 1.08 3m8qB1 ILE 202 HG13 -0.16 -0.03 -0.07 -0.04 1.21 0.91 3m8qB1 ILE 202 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.72 3m8qB1 ILE 202 HD13 -0.16 0.01 -0.09 -0.04 0.88 0.60 3m8qB1 GLU 203 H -0.01 0.51 -0.05 -0.55 8.60 8.50 3m8qB1 GLU 203 HA -0.01 0.01 0.39 -0.75 4.29 3.92 3m8qB1 GLU 203 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 3m8qB1 GLU 203 HB3 0.02 0.13 0.14 -0.04 1.99 2.24 3m8qB1 GLU 203 HG2 0.01 -0.03 0.01 -0.04 2.34 2.30 3m8qB1 GLU 203 HG3 0.02 -0.01 -0.07 -0.04 2.34 2.24 3m8qB1 GLU 204 H 0.06 0.39 -0.28 -0.55 8.60 8.22 3m8qB1 GLU 204 HA 0.11 -0.01 0.40 -0.75 4.29 4.04 3m8qB1 GLU 204 HB2 0.27 0.15 0.18 -0.04 2.09 2.64 3m8qB1 GLU 204 HB3 0.40 -0.02 -0.03 -0.04 1.99 2.30 3m8qB1 GLU 204 HG2 0.13 -0.06 0.03 -0.04 2.34 2.39 3m8qB1 GLU 204 HG3 0.11 0.15 0.02 -0.04 2.34 2.57 3m8qB1 LEU 205 H -0.15 0.47 -0.22 -0.55 8.37 7.92 3m8qB1 LEU 205 HA -0.46 0.01 0.47 -0.75 4.35 3.62 3m8qB1 LEU 205 HB2 -1.32 0.04 0.10 -0.04 1.64 0.42 3m8qB1 LEU 205 HB3 -0.38 0.14 0.15 -0.04 1.64 1.51 3m8qB1 LEU 205 HG -0.30 -0.02 -0.18 -0.04 1.64 1.10 3m8qB1 LEU 205 HD13 -0.70 -0.01 -0.01 -0.04 0.93 0.17 3m8qB1 LEU 205 HD23 -0.32 -0.00 -0.09 -0.04 0.89 0.44 3m8qB1 ARG 206 H -0.07 0.47 -0.16 -0.55 8.46 8.15 3m8qB1 ARG 206 HA -0.05 0.03 0.35 -0.75 4.34 3.92 3m8qB1 ARG 206 HB2 -0.02 0.16 0.17 -0.04 1.90 2.17 3m8qB1 ARG 206 HB3 -0.02 -0.06 0.00 -0.04 1.80 1.69 3m8qB1 ARG 206 HG2 -0.06 -0.02 0.00 -0.04 1.67 1.55 3m8qB1 ARG 206 HG3 -0.06 0.19 -0.05 -0.04 1.67 1.71 3m8qB1 ARG 206 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 3m8qB1 ARG 206 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.13 3m8qB1 GLN 207 H 0.03 0.42 -0.24 -0.55 8.47 8.13 3m8qB1 GLN 207 HA 0.01 -0.03 0.42 -0.75 4.36 4.00 3m8qB1 GLN 207 HB2 0.01 0.19 0.15 -0.04 2.15 2.46 3m8qB1 GLN 207 HB3 -0.03 -0.07 0.06 -0.04 2.02 1.94 3m8qB1 GLN 207 HG2 0.02 0.33 0.12 -0.04 2.40 2.83 3m8qB1 GLN 207 HG3 0.01 -0.06 0.03 -0.04 2.39 2.32 3m8qB1 GLN 207 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 3m8qB1 GLN 207 HE22 0.00 0.06 0.00 -0.04 7.69 7.72 3m8qB1 HIS 208 H 0.19 0.36 -0.17 -0.55 8.41 8.24 3m8qB1 HIS 208 HA 0.13 -0.03 0.42 -0.75 4.63 4.40 3m8qB1 HIS 208 HB2 -0.04 0.17 0.19 -0.04 3.26 3.55 3m8qB1 HIS 208 HB3 0.09 0.09 0.01 -0.04 3.20 3.35 3m8qB1 HIS 208 HD2 0.18 0.09 0.09 -0.04 6.97 7.28 3m8qB1 HIS 208 HE1 0.25 -0.05 -0.05 -0.04 7.75 7.85 3m8qB1 LEU 209 H 0.10 0.32 -0.29 -0.55 8.37 7.95 3m8qB1 LEU 209 HA 0.17 0.10 0.43 -0.75 4.35 4.29 3m8qB1 LEU 209 HB2 0.01 0.10 0.08 -0.04 1.64 1.79 3m8qB1 LEU 209 HB3 0.01 -0.10 -0.03 -0.04 1.64 1.47 3m8qB1 LEU 209 HG -0.02 0.13 -0.03 -0.04 1.64 1.68 3m8qB1 LEU 209 HD13 -0.08 -0.04 -0.16 -0.04 0.93 0.61 3m8qB1 LEU 209 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 3m8qB1 LEU 210 H 0.06 0.39 -0.11 -0.55 8.37 8.17 3m8qB1 LEU 210 HA 0.04 -0.26 0.41 -0.75 4.35 3.78 3m8qB1 LEU 210 HB2 0.02 0.09 0.11 -0.04 1.64 1.82 3m8qB1 LEU 210 HB3 0.02 0.11 0.15 -0.04 1.64 1.87 3m8qB1 LEU 210 HG 0.01 -0.03 -0.05 -0.04 1.64 1.53 3m8qB1 LEU 210 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 3m8qB1 LEU 210 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 3m8qB1 ARG 211 H 0.07 0.42 -0.12 -0.55 8.46 8.28 3m8qB1 ARG 211 HA -0.07 -0.03 0.55 -0.75 4.34 4.03 3m8qB1 ARG 211 HB2 0.01 0.21 0.15 -0.04 1.90 2.24 3m8qB1 ARG 211 HB3 -0.27 -0.04 0.06 -0.04 1.80 1.51 3m8qB1 ARG 211 HG2 -0.09 -0.03 0.04 -0.04 1.67 1.55 3m8qB1 ARG 211 HG3 -0.09 -0.06 0.05 -0.04 1.67 1.53 3m8qB1 ARG 211 HD2 -0.02 -0.12 -0.05 -0.04 3.22 2.98 3m8qB1 ARG 211 HD3 -0.02 0.38 0.12 -0.04 3.22 3.66 3m8qB1 TRP 212 H -0.08 0.07 0.10 -0.55 7.97 7.52 3m8qB1 TRP 212 HA 0.05 -0.05 0.30 -0.75 4.62 4.17 3m8qB1 TRP 212 HB2 0.05 0.31 0.35 -0.04 3.23 3.90 3m8qB1 TRP 212 HB3 0.09 -0.07 0.13 -0.04 3.23 3.33 3m8qB1 TRP 212 HD1 0.05 0.62 0.07 -0.04 7.22 7.92 3m8qB1 TRP 212 HE1 0.06 0.00 0.01 -0.04 10.20 10.23 3m8qB1 TRP 212 HE3 0.06 0.02 0.04 -0.04 7.59 7.66 3m8qB1 TRP 212 HZ2 0.03 0.01 -0.09 -0.04 7.44 7.35 3m8qB1 TRP 212 HZ3 0.01 -0.01 0.01 -0.04 7.13 7.10 3m8qB1 TRP 212 HH2 0.01 -0.04 -0.02 -0.04 7.19 7.10 3m8qB1 GLY 213 H 0.13 0.21 -0.54 -0.55 8.43 7.68 3m8qB1 GLY 213 HA2 0.06 0.00 0.27 -0.51 4.01 3.84 3m8qB1 GLY 213 HA3 0.09 0.03 0.39 -0.51 4.01 4.01 3m8qB1 LEU 214 H 0.06 0.19 -0.05 -0.55 8.37 8.03 3m8qB1 LEU 214 HA -0.03 0.10 0.46 -0.75 4.35 4.13 3m8qB1 LEU 214 HB2 0.02 0.15 -0.21 -0.04 1.64 1.56 3m8qB1 LEU 214 HB3 -0.05 -0.05 -0.05 -0.04 1.64 1.45 3m8qB1 LEU 214 HG -0.04 0.22 -0.54 -0.04 1.64 1.25 3m8qB1 LEU 214 HD13 -0.07 0.00 -0.10 -0.04 0.93 0.72 3m8qB1 LEU 214 HD23 -0.20 -0.03 -0.02 -0.04 0.89 0.60 3m8qB1 TRP 229 HA 0.19 -0.05 0.12 -0.75 4.62 4.12 3m8qB1 TRP 229 HB2 -0.06 -0.08 0.11 -0.04 3.23 3.15 3m8qB1 TRP 229 HB3 -0.12 -0.02 0.05 -0.04 3.23 3.10 3m8qB1 TRP 229 HD1 -0.07 -0.00 0.02 -0.04 7.22 7.13 3m8qB1 TRP 229 HE1 -0.18 0.06 -0.02 -0.04 10.20 10.02 3m8qB1 TRP 229 HE3 -0.03 -0.04 -0.09 -0.04 7.59 7.39 3m8qB1 TRP 229 HZ2 -0.34 -0.05 -0.09 -0.04 7.44 6.92 3m8qB1 TRP 229 HZ3 0.09 0.04 -0.16 -0.04 7.13 7.06 3m8qB1 TRP 229 HH2 -0.20 -0.03 -0.10 -0.04 7.19 6.82 3m8qB1 MET 230 H 0.35 0.07 0.05 -0.55 8.47 8.39 3m8qB1 MET 230 HA 0.13 -0.02 0.37 -0.75 4.52 4.24 3m8qB1 MET 230 HB2 -0.90 -0.08 -0.12 -0.04 2.15 1.01 3m8qB1 MET 230 HB3 -0.66 0.08 0.09 -0.04 2.03 1.51 3m8qB1 MET 230 HG2 -0.09 0.12 -0.29 -0.04 2.63 2.33 3m8qB1 MET 230 HG3 0.07 -0.07 -0.07 -0.04 2.56 2.44 3m8qB1 MET 230 HE3 -0.25 0.03 0.03 -0.04 2.10 1.87 3m8qB1 GLY 231 H -0.24 0.37 0.42 -0.55 8.43 8.43 3m8qB1 GLY 231 HA2 -0.02 0.01 0.32 -0.51 4.01 3.80 3m8qB1 GLY 231 HA3 0.06 0.10 0.79 -0.51 4.01 4.45 3m8qB1 TYR 232 H 0.18 0.06 0.17 -0.55 8.29 8.15 3m8qB1 TYR 232 HA -0.04 0.08 0.48 -0.75 4.56 4.32 3m8qB1 TYR 232 HB2 0.02 -0.04 0.17 -0.04 3.06 3.17 3m8qB1 TYR 232 HB3 0.03 -0.01 0.05 -0.04 2.98 3.01 3m8qB1 TYR 232 HD2 0.00 0.01 -0.02 -0.04 7.15 7.09 3m8qB1 TYR 232 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.79 3m8qB1 GLU 233 H 0.14 0.10 0.02 -0.55 8.60 8.31 3m8qB1 GLU 233 HA 0.02 0.17 0.71 -0.75 4.29 4.44 3m8qB1 GLU 233 HB2 -0.06 -0.07 -0.06 -0.04 2.09 1.86 3m8qB1 GLU 233 HB3 -0.15 0.05 0.06 -0.04 1.99 1.91 3m8qB1 GLU 233 HG2 0.19 -0.03 -0.15 -0.04 2.34 2.31 3m8qB1 GLU 233 HG3 0.17 0.14 -0.14 -0.04 2.34 2.47 3m8qB1 LEU 234 H -0.14 0.65 0.36 -0.55 8.37 8.69 3m8qB1 LEU 234 HA 0.08 0.19 0.83 -0.75 4.35 4.70 3m8qB1 LEU 234 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.66 3m8qB1 LEU 234 HB3 0.20 0.00 -0.02 -0.04 1.64 1.78 3m8qB1 LEU 234 HG 0.14 -0.02 -0.20 -0.04 1.64 1.52 3m8qB1 LEU 234 HD13 0.35 -0.01 -0.15 -0.04 0.93 1.08 3m8qB1 LEU 234 HD23 0.42 0.02 -0.06 -0.04 0.89 1.24 3m8qB1 HIS 235 H 0.10 0.19 0.02 -0.55 8.41 8.17 3m8qB1 HIS 235 HA -0.23 0.37 0.93 -0.75 4.63 4.94 3m8qB1 HIS 235 HB2 -0.00 -0.04 0.19 -0.04 3.26 3.37 3m8qB1 HIS 235 HB3 -0.11 0.02 0.20 -0.04 3.20 3.27 3m8qB1 HIS 235 HD2 0.07 0.04 -0.11 -0.04 6.97 6.93 3m8qB1 HIS 235 HE1 -0.06 -0.11 -0.05 -0.04 7.75 7.48 3m8qB1 PRO 236 HA -2.66 0.02 0.56 -0.51 4.44 1.85 3m8qB1 PRO 236 HB2 -0.69 0.27 0.09 -0.04 2.28 1.92 3m8qB1 PRO 236 HB3 -1.96 -0.08 0.04 -0.04 2.02 -0.03 3m8qB1 PRO 236 HG2 -0.41 0.28 -0.09 -0.04 2.03 1.77 3m8qB1 PRO 236 HG3 -0.48 -0.02 -0.09 -0.04 2.03 1.41 3m8qB1 PRO 236 HD2 -0.38 0.21 -0.16 -0.04 3.68 3.31 3m8qB1 PRO 236 HD3 -0.55 -0.06 -0.35 -0.04 3.65 2.66 3m8qB1 ASP 237 H -0.30 0.25 -0.21 -0.55 8.40 7.59 3m8qB1 ASP 237 HA -0.12 0.16 0.43 -0.75 4.63 4.34 3m8qB1 ASP 237 HB2 -0.07 -0.04 0.02 -0.04 2.71 2.58 3m8qB1 ASP 237 HB3 -0.12 0.20 -0.33 -0.04 2.70 2.41 3m8qB1 LYS 238 H -0.15 0.21 -0.43 -0.55 8.42 7.49 3m8qB1 LYS 238 HA 0.04 0.10 0.59 -0.75 4.32 4.29 3m8qB1 LYS 238 HB2 0.08 0.16 0.09 -0.04 1.87 2.16 3m8qB1 LYS 238 HB3 0.09 -0.06 0.13 -0.04 1.79 1.91 3m8qB1 LYS 238 HG2 -0.01 0.01 -0.13 -0.04 1.46 1.29 3m8qB1 LYS 238 HG3 -0.02 0.01 0.02 -0.04 1.46 1.42 3m8qB1 LYS 238 HD2 0.01 0.00 0.04 -0.04 1.69 1.71 3m8qB1 LYS 238 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 3m8qB1 LYS 238 HE2 -0.17 -0.00 0.03 -0.04 2.99 2.81 3m8qB1 LYS 238 HE3 -0.05 0.03 0.04 -0.04 2.99 2.96 3m8qB1 TRP 239 H 0.04 0.34 -0.36 -0.55 7.97 7.44 3m8qB1 TRP 239 HA 0.06 -0.02 0.53 -0.75 4.62 4.43 3m8qB1 TRP 239 HB2 0.00 0.23 0.24 -0.04 3.23 3.66 3m8qB1 TRP 239 HB3 0.03 -0.03 0.04 -0.04 3.23 3.23 3m8qB1 TRP 239 HD1 0.08 -0.00 -0.10 -0.04 7.22 7.16 3m8qB1 TRP 239 HE1 0.09 -0.11 -0.09 -0.04 10.20 10.05 3m8qB1 TRP 239 HE3 -0.08 0.07 0.03 -0.04 7.59 7.57 3m8qB1 TRP 239 HZ2 0.06 -0.06 -0.08 -0.04 7.44 7.32 3m8qB1 TRP 239 HZ3 -0.13 0.05 0.04 -0.04 7.13 7.05 3m8qB1 TRP 239 HH2 0.01 0.02 -0.11 -0.04 7.19 7.07 3m8qB1 THR 240 H 0.20 0.20 0.33 -0.55 8.28 8.47 3m8qB1 THR 240 HA 0.12 0.11 0.78 -0.75 4.39 4.64 3m8qB1 THR 240 HB 0.08 0.07 0.10 -0.04 4.32 4.54 3m8qB1 THR 240 HG23 0.08 0.01 -0.05 -0.04 1.22 1.23 3m8qB1 VAL 241 H 0.09 0.10 0.16 -0.55 8.24 8.04 3m8qB1 VAL 241 HA 0.06 0.27 0.65 -0.75 4.13 4.35 3m8qB1 VAL 241 HB 0.09 -0.02 0.03 -0.04 2.12 2.18 3m8qB1 VAL 241 HG13 0.09 -0.04 0.08 -0.04 0.97 1.06 3m8qB1 VAL 241 HG23 0.11 0.01 -0.09 -0.04 0.95 0.93 3m8qB1 GLN 242 H 0.02 0.24 -0.07 -0.55 8.47 8.10 3m8qB1 GLN 242 HA 0.06 0.13 0.65 -0.75 4.36 4.44 3m8qB1 GLN 242 HB2 -0.02 -0.11 -0.03 -0.04 2.15 1.94 3m8qB1 GLN 242 HB3 0.02 -0.05 0.01 -0.04 2.02 1.96 3m8qB1 GLN 242 HG2 0.04 -0.05 -0.10 -0.04 2.40 2.25 3m8qB1 GLN 242 HG3 0.08 0.12 -0.14 -0.04 2.39 2.41 3m8qB1 GLN 242 HE21 0.05 -0.07 -0.01 -0.04 6.97 6.90 3m8qB1 GLN 242 HE22 0.06 0.10 -0.04 -0.04 7.69 7.77 3m8qB1 PRO 243 HA 0.13 0.13 0.47 -0.51 4.44 4.65 3m8qB1 PRO 243 HB2 0.05 -0.07 -0.23 -0.04 2.28 1.98 3m8qB1 PRO 243 HB3 0.05 0.29 -0.19 -0.04 2.02 2.13 3m8qB1 PRO 243 HG2 0.05 -0.08 0.02 -0.04 2.03 1.98 3m8qB1 PRO 243 HG3 0.07 0.17 0.03 -0.04 2.03 2.26 3m8qB1 PRO 243 HD2 0.07 -0.04 0.13 -0.04 3.68 3.80 3m8qB1 PRO 243 HD3 0.07 0.39 0.30 -0.04 3.65 4.37 3m8qB1 ILE 244 H 0.08 0.15 0.10 -0.55 8.25 8.03 3m8qB1 ILE 244 HA 0.19 0.06 0.47 -0.75 4.18 4.14 3m8qB1 ILE 244 HB -0.00 -0.04 0.16 -0.04 1.89 1.96 3m8qB1 ILE 244 HG12 0.50 0.04 0.03 -0.04 1.49 2.02 3m8qB1 ILE 244 HG13 0.40 0.04 0.02 -0.04 1.21 1.62 3m8qB1 ILE 244 HG23 0.16 0.01 -0.11 -0.04 0.93 0.95 3m8qB1 ILE 244 HD13 0.31 -0.01 0.05 -0.04 0.88 1.18 3m8qB1 VAL 245 H 0.11 0.15 0.11 -0.55 8.24 8.05 3m8qB1 VAL 245 HA 0.05 0.12 0.79 -0.75 4.13 4.34 3m8qB1 VAL 245 HB 0.05 -0.04 -0.13 -0.04 2.12 1.95 3m8qB1 VAL 245 HG13 0.05 0.06 -0.11 -0.04 0.97 0.93 3m8qB1 VAL 245 HG23 0.07 0.00 0.01 -0.04 0.95 0.98 3m8qB1 LEU 246 H 0.05 0.19 0.10 -0.55 8.37 8.17 3m8qB1 LEU 246 HA 0.11 0.16 0.71 -0.75 4.35 4.57 3m8qB1 LEU 246 HB2 0.07 -0.03 0.08 -0.04 1.64 1.72 3m8qB1 LEU 246 HB3 0.11 -0.00 0.02 -0.04 1.64 1.73 3m8qB1 LEU 246 HG 0.02 0.10 -0.14 -0.04 1.64 1.59 3m8qB1 LEU 246 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 3m8qB1 LEU 246 HD23 0.05 0.01 -0.14 -0.04 0.89 0.77 3m8qB1 PRO 247 HA 0.03 0.05 0.43 -0.51 4.44 4.44 3m8qB1 PRO 247 HB2 -0.17 -0.03 -0.13 -0.04 2.28 1.91 3m8qB1 PRO 247 HB3 -0.03 0.05 0.04 -0.04 2.02 2.04 3m8qB1 PRO 247 HG2 0.25 -0.04 0.06 -0.04 2.03 2.26 3m8qB1 PRO 247 HG3 0.07 0.03 0.04 -0.04 2.03 2.13 3m8qB1 PRO 247 HD2 0.20 0.05 0.21 -0.04 3.68 4.10 3m8qB1 PRO 247 HD3 0.10 0.26 0.15 -0.04 3.65 4.13 3m8qB1 GLU 248 H 0.01 0.17 0.12 -0.55 8.60 8.35 3m8qB1 GLU 248 HA 0.17 0.13 0.77 -0.75 4.29 4.61 3m8qB1 GLU 248 HB2 0.05 0.06 0.11 -0.04 2.09 2.26 3m8qB1 GLU 248 HB3 0.02 -0.04 0.12 -0.04 1.99 2.05 3m8qB1 GLU 248 HG2 0.07 -0.03 -0.04 -0.04 2.34 2.30 3m8qB1 GLU 248 HG3 0.12 0.04 0.03 -0.04 2.34 2.49 3m8qB1 LYS 249 H 0.12 0.26 0.04 -0.55 8.42 8.28 3m8qB1 LYS 249 HA -0.25 0.14 0.92 -0.75 4.32 4.37 3m8qB1 LYS 249 HB2 -2.20 0.01 -0.08 -0.04 1.87 -0.44 3m8qB1 LYS 249 HB3 -0.99 0.14 -0.11 -0.04 1.79 0.79 3m8qB1 LYS 249 HG2 -0.46 -0.01 0.01 -0.04 1.46 0.96 3m8qB1 LYS 249 HG3 -0.59 -0.02 -0.38 -0.04 1.46 0.43 3m8qB1 LYS 249 HD2 -1.32 0.01 -0.06 -0.04 1.69 0.28 3m8qB1 LYS 249 HD3 -1.02 0.07 0.07 -0.04 1.68 0.76 3m8qB1 LYS 249 HE2 -0.30 -0.09 0.03 -0.04 2.99 2.59 3m8qB1 LYS 249 HE3 -0.31 -0.00 0.02 -0.04 2.99 2.65 3m8qB1 ASP 250 H -0.14 0.14 0.14 -0.55 8.40 7.99 3m8qB1 ASP 250 HA 0.03 0.11 0.52 -0.75 4.63 4.54 3m8qB1 ASP 250 HB2 -0.01 0.01 0.02 -0.04 2.71 2.69 3m8qB1 ASP 250 HB3 -0.02 0.04 0.08 -0.04 2.70 2.76 3m8qB1 SER 251 H -0.15 0.12 0.06 -0.55 8.46 7.94 3m8qB1 SER 251 HA 0.09 0.16 0.75 -0.75 4.49 4.73 3m8qB1 SER 251 HB2 -0.01 0.01 -0.08 -0.04 3.95 3.83 3m8qB1 SER 251 HB3 -0.06 -0.02 0.03 -0.04 3.93 3.84 3m8qB1 TRP 252 H 0.27 0.24 0.09 -0.55 7.97 8.02 3m8qB1 TRP 252 HA 0.00 0.12 0.92 -0.75 4.62 4.91 3m8qB1 TRP 252 HB2 0.00 0.08 0.12 -0.04 3.23 3.39 3m8qB1 TRP 252 HB3 0.00 0.04 -0.05 -0.04 3.23 3.18 3m8qB1 TRP 252 HD1 0.00 -0.01 -0.28 -0.04 7.22 6.90 3m8qB1 TRP 252 HE1 0.00 0.16 -0.03 -0.04 10.20 10.30 3m8qB1 TRP 252 HE3 0.01 -0.09 -0.16 -0.04 7.59 7.30 3m8qB1 TRP 252 HZ2 0.00 0.09 0.04 -0.04 7.44 7.54 3m8qB1 TRP 252 HZ3 0.01 0.09 -0.14 -0.04 7.13 7.05 3m8qB1 TRP 252 HH2 0.01 0.12 -0.01 -0.04 7.19 7.27 3m8qB1 THR 253 H 0.12 0.09 0.14 -0.55 8.28 8.07 3m8qB1 THR 253 HA 0.09 0.25 0.78 -0.75 4.39 4.76 3m8qB1 THR 253 HB 0.04 0.23 0.06 -0.04 4.32 4.61 3m8qB1 THR 253 HG23 0.02 0.00 -0.15 -0.04 1.22 1.06 3m8qB1 VAL 254 H 0.06 0.64 0.22 -0.55 8.24 8.61 3m8qB1 VAL 254 HA 0.06 0.03 0.39 -0.75 4.13 3.86 3m8qB1 VAL 254 HB 0.04 0.05 0.27 -0.04 2.12 2.43 3m8qB1 VAL 254 HG13 0.03 -0.00 -0.18 -0.04 0.97 0.78 3m8qB1 VAL 254 HG23 0.03 0.04 -0.00 -0.04 0.95 0.97 3m8qB1 ASN 255 H 0.05 0.43 0.01 -0.55 8.53 8.48 3m8qB1 ASN 255 HA 0.05 0.05 0.34 -0.75 4.76 4.45 3m8qB1 ASN 255 HB2 0.03 -0.06 0.08 -0.04 2.88 2.90 3m8qB1 ASN 255 HB3 0.04 0.00 0.02 -0.04 2.79 2.81 3m8qB1 ASN 255 HD21 0.02 0.05 -0.02 -0.04 7.03 7.04 3m8qB1 ASN 255 HD22 0.03 -0.02 0.04 -0.04 7.74 7.75 3m8qB1 ASP 256 H 0.11 0.10 -0.26 -0.55 8.40 7.80 3m8qB1 ASP 256 HA 0.12 0.06 0.37 -0.75 4.63 4.42 3m8qB1 ASP 256 HB2 0.36 0.10 0.17 -0.04 2.71 3.30 3m8qB1 ASP 256 HB3 0.13 0.07 0.06 -0.04 2.70 2.93 3m8qB1 ILE 257 H 0.22 0.48 -0.15 -0.55 8.25 8.25 3m8qB1 ILE 257 HA 0.09 0.02 0.42 -0.75 4.18 3.95 3m8qB1 ILE 257 HB 0.08 0.18 0.17 -0.04 1.89 2.27 3m8qB1 ILE 257 HG12 -0.11 0.01 -0.01 -0.04 1.49 1.34 3m8qB1 ILE 257 HG13 -0.17 -0.04 -0.01 -0.04 1.21 0.94 3m8qB1 ILE 257 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 3m8qB1 ILE 257 HD13 0.14 0.01 -0.14 -0.04 0.88 0.85 3m8qB1 GLN 258 H 0.09 0.51 -0.05 -0.55 8.47 8.47 3m8qB1 GLN 258 HA 0.05 0.01 0.35 -0.75 4.36 4.02 3m8qB1 GLN 258 HB2 0.06 0.10 0.17 -0.04 2.15 2.45 3m8qB1 GLN 258 HB3 0.06 -0.04 0.01 -0.04 2.02 2.01 3m8qB1 GLN 258 HG2 0.04 -0.00 0.00 -0.04 2.40 2.40 3m8qB1 GLN 258 HG3 0.05 0.20 -0.01 -0.04 2.39 2.59 3m8qB1 GLN 258 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 3m8qB1 GLN 258 HE22 0.03 0.05 -0.09 -0.04 7.69 7.64 3m8qB1 LYS 259 H 0.11 0.57 -0.13 -0.55 8.42 8.41 3m8qB1 LYS 259 HA 0.13 -0.00 0.43 -0.75 4.32 4.12 3m8qB1 LYS 259 HB2 0.12 0.13 0.16 -0.04 1.87 2.24 3m8qB1 LYS 259 HB3 0.10 0.02 0.03 -0.04 1.79 1.90 3m8qB1 LYS 259 HG2 0.06 -0.08 0.01 -0.04 1.46 1.41 3m8qB1 LYS 259 HG3 0.06 0.03 -0.06 -0.04 1.46 1.45 3m8qB1 LYS 259 HD2 0.03 0.03 -0.00 -0.04 1.69 1.70 3m8qB1 LYS 259 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 3m8qB1 LYS 259 HE2 0.01 -0.08 -0.05 -0.04 2.99 2.83 3m8qB1 LYS 259 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 3m8qB1 LEU 260 H 0.17 0.49 -0.09 -0.55 8.37 8.39 3m8qB1 LEU 260 HA 0.14 0.05 0.45 -0.75 4.35 4.23 3m8qB1 LEU 260 HB2 0.34 0.06 0.15 -0.04 1.64 2.14 3m8qB1 LEU 260 HB3 0.09 0.07 0.20 -0.04 1.64 1.96 3m8qB1 LEU 260 HG 0.01 -0.05 -0.05 -0.04 1.64 1.51 3m8qB1 LEU 260 HD13 0.22 0.01 0.05 -0.04 0.93 1.17 3m8qB1 LEU 260 HD23 -0.32 -0.02 -0.02 -0.04 0.89 0.49 3m8qB1 VAL 261 H 0.06 0.72 -0.04 -0.55 8.24 8.43 3m8qB1 VAL 261 HA -0.01 -0.02 0.44 -0.75 4.13 3.80 3m8qB1 VAL 261 HB 0.03 0.09 0.11 -0.04 2.12 2.31 3m8qB1 VAL 261 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 3m8qB1 VAL 261 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78 3m8qB1 GLY 262 H 0.10 0.56 -0.12 -0.55 8.43 8.43 3m8qB1 GLY 262 HA2 0.07 -0.01 0.36 -0.51 4.01 3.92 3m8qB1 GLY 262 HA3 0.21 0.09 0.30 -0.51 4.01 4.10 3m8qB1 LYS 263 H 0.12 0.53 -0.12 -0.55 8.42 8.40 3m8qB1 LYS 263 HA -0.50 0.00 0.42 -0.75 4.32 3.49 3m8qB1 LYS 263 HB2 0.22 0.12 0.13 -0.04 1.87 2.30 3m8qB1 LYS 263 HB3 0.10 0.03 0.09 -0.04 1.79 1.97 3m8qB1 LYS 263 HG2 0.15 -0.04 0.00 -0.04 1.46 1.53 3m8qB1 LYS 263 HG3 0.24 -0.05 0.09 -0.04 1.46 1.69 3m8qB1 LYS 263 HD2 0.11 -0.07 -0.09 -0.04 1.69 1.61 3m8qB1 LYS 263 HD3 0.13 0.07 -0.06 -0.04 1.68 1.78 3m8qB1 LYS 263 HE2 0.15 -0.09 -0.02 -0.04 2.99 2.99 3m8qB1 LYS 263 HE3 0.11 0.04 0.07 -0.04 2.99 3.17 3m8qB1 LEU 264 H -0.00 0.52 -0.17 -0.55 8.37 8.17 3m8qB1 LEU 264 HA -0.05 0.08 0.46 -0.75 4.35 4.08 3m8qB1 LEU 264 HB2 -0.03 0.10 0.14 -0.04 1.64 1.81 3m8qB1 LEU 264 HB3 -0.06 -0.09 -0.07 -0.04 1.64 1.39 3m8qB1 LEU 264 HG -0.00 0.03 0.02 -0.04 1.64 1.66 3m8qB1 LEU 264 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.83 3m8qB1 LEU 264 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 3m8qB1 ASN 265 H -0.07 0.51 -0.22 -0.55 8.53 8.20 3m8qB1 ASN 265 HA -0.10 -0.02 0.36 -0.75 4.76 4.25 3m8qB1 ASN 265 HB2 -0.05 -0.02 0.07 -0.04 2.88 2.84 3m8qB1 ASN 265 HB3 -0.06 0.11 0.15 -0.04 2.79 2.95 3m8qB1 ASN 265 HD21 -0.03 -0.05 -0.12 -0.04 7.03 6.79 3m8qB1 ASN 265 HD22 -0.05 0.06 -0.11 -0.04 7.74 7.61 3m8qB1 TRP 266 H -0.22 0.46 -0.20 -0.55 7.97 7.47 3m8qB1 TRP 266 HA -0.44 0.05 0.55 -0.75 4.62 4.03 3m8qB1 TRP 266 HB2 -1.28 -0.08 0.05 -0.04 3.23 1.88 3m8qB1 TRP 266 HB3 -1.67 0.16 0.13 -0.04 3.23 1.81 3m8qB1 TRP 266 HD1 -0.47 -0.05 -0.01 -0.04 7.22 6.65 3m8qB1 TRP 266 HE1 0.47 -0.04 -0.05 -0.04 10.20 10.54 3m8qB1 TRP 266 HE3 -0.65 0.34 0.07 -0.04 7.59 7.31 3m8qB1 TRP 266 HZ2 0.11 -0.03 -0.07 -0.04 7.44 7.41 3m8qB1 TRP 266 HZ3 -0.23 0.07 -0.01 -0.04 7.13 6.91 3m8qB1 TRP 266 HH2 -0.63 0.04 -0.08 -0.04 7.19 6.47 3m8qB1 ALA 267 H -0.24 0.30 -0.32 -0.55 8.40 7.59 3m8qB1 ALA 267 HA -1.06 0.06 0.51 -0.75 4.34 3.10 3m8qB1 ALA 267 HB3 -0.21 0.04 0.13 -0.04 1.41 1.33 3m8qB1 SER 268 H -0.24 0.37 -0.27 -0.55 8.46 7.77 3m8qB1 SER 268 HA -0.11 0.11 0.45 -0.75 4.49 4.19 3m8qB1 SER 268 HB2 -0.09 -0.03 0.08 -0.04 3.95 3.87 3m8qB1 SER 268 HB3 -0.11 -0.01 0.05 -0.04 3.93 3.82 3m8qB1 GLN 269 H -0.36 0.22 -0.57 -0.55 8.47 7.22 3m8qB1 GLN 269 HA -0.17 -0.00 0.39 -0.75 4.36 3.82 3m8qB1 GLN 269 HB2 -0.48 0.19 0.03 -0.04 2.15 1.86 3m8qB1 GLN 269 HB3 -0.25 -0.07 0.02 -0.04 2.02 1.68 3m8qB1 GLN 269 HG2 -0.25 0.10 0.07 -0.04 2.40 2.27 3m8qB1 GLN 269 HG3 -0.31 -0.05 0.09 -0.04 2.39 2.07 3m8qB1 GLN 269 HE21 -0.11 -0.06 -0.02 -0.04 6.97 6.74 3m8qB1 GLN 269 HE22 -0.17 -0.02 -0.01 -0.04 7.69 7.45 3m8qB1 ILE 270 H -0.31 0.23 -0.37 -0.55 8.25 7.24 3m8qB1 ILE 270 HA -0.18 0.10 0.72 -0.75 4.18 4.07 3m8qB1 ILE 270 HB -0.20 -0.01 0.19 -0.04 1.89 1.84 3m8qB1 ILE 270 HG12 -0.17 0.10 -0.03 -0.04 1.49 1.35 3m8qB1 ILE 270 HG13 -0.56 -0.04 -0.00 -0.04 1.21 0.57 3m8qB1 ILE 270 HG23 -0.26 -0.03 0.04 -0.04 0.93 0.64 3m8qB1 ILE 270 HD13 -0.44 -0.05 0.06 -0.04 0.88 0.41 3m8qB1 TYR 271 H 0.05 0.52 0.21 -0.55 8.29 8.53 3m8qB1 TYR 271 HA -0.07 0.12 0.59 -0.75 4.56 4.45 3m8qB1 TYR 271 HB2 -0.13 -0.01 0.09 -0.04 3.06 2.97 3m8qB1 TYR 271 HB3 -0.06 -0.01 -0.11 -0.04 2.98 2.76 3m8qB1 TYR 271 HD2 -0.12 0.04 -0.01 -0.04 7.15 7.03 3m8qB1 TYR 271 HE2 -0.01 0.22 -0.00 -0.04 6.85 7.02 3m8qB1 PRO 272 HA -0.01 0.05 0.61 -0.51 4.44 4.57 3m8qB1 PRO 272 HB2 0.05 -0.05 0.09 -0.04 2.28 2.32 3m8qB1 PRO 272 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 3m8qB1 PRO 272 HG2 0.02 -0.04 0.16 -0.04 2.03 2.12 3m8qB1 PRO 272 HG3 -0.07 0.16 0.14 -0.04 2.03 2.22 3m8qB1 PRO 272 HD2 0.07 -0.01 0.30 -0.04 3.68 4.00 3m8qB1 PRO 272 HD3 -0.07 0.30 0.43 -0.04 3.65 4.27 3m8qB1 GLY 273 H -0.01 0.18 0.22 -0.55 8.43 8.27 3m8qB1 GLY 273 HA2 -0.00 -0.05 0.27 -0.51 4.01 3.72 3m8qB1 GLY 273 HA3 0.01 0.20 0.78 -0.51 4.01 4.49 3m8qB1 ILE 274 H -0.02 0.33 0.05 -0.55 8.25 8.06 3m8qB1 ILE 274 HA -0.04 0.02 0.46 -0.75 4.18 3.86 3m8qB1 ILE 274 HB -0.07 -0.01 0.10 -0.04 1.89 1.87 3m8qB1 ILE 274 HG12 -0.01 0.19 -0.06 -0.04 1.49 1.57 3m8qB1 ILE 274 HG13 -0.09 0.01 -0.23 -0.04 1.21 0.86 3m8qB1 ILE 274 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.68 3m8qB1 ILE 274 HD13 -0.12 -0.01 -0.07 -0.04 0.88 0.64 3m8qB1 LYS 275 H -0.05 0.23 0.21 -0.55 8.42 8.26 3m8qB1 LYS 275 HA -0.04 0.12 0.85 -0.75 4.32 4.49 3m8qB1 LYS 275 HB2 -0.03 0.18 -0.06 -0.04 1.87 1.92 3m8qB1 LYS 275 HB3 -0.04 -0.04 0.07 -0.04 1.79 1.74 3m8qB1 LYS 275 HG2 -0.03 0.01 -0.00 -0.04 1.46 1.39 3m8qB1 LYS 275 HG3 -0.04 -0.28 0.03 -0.04 1.46 1.13 3m8qB1 LYS 275 HD2 -0.03 0.20 0.05 -0.04 1.69 1.87 3m8qB1 LYS 275 HD3 -0.03 0.03 0.01 -0.04 1.68 1.65 3m8qB1 LYS 275 HE2 -0.03 0.09 0.05 -0.04 2.99 3.06 3m8qB1 LYS 275 HE3 -0.03 -0.08 0.07 -0.04 2.99 2.91 3m8qB1 VAL 276 H -0.04 0.09 0.16 -0.55 8.24 7.90 3m8qB1 VAL 276 HA -0.05 0.23 0.86 -0.75 4.13 4.41 3m8qB1 VAL 276 HB -0.04 -0.03 -0.01 -0.04 2.12 2.00 3m8qB1 VAL 276 HG13 -0.05 0.06 -0.15 -0.04 0.97 0.79 3m8qB1 VAL 276 HG23 -0.04 0.02 -0.03 -0.04 0.95 0.87 3m8qB1 ARG 277 H -0.04 0.06 0.11 -0.55 8.46 8.04 3m8qB1 ARG 277 HA -0.03 0.10 0.34 -0.75 4.34 4.00 3m8qB1 ARG 277 HB2 -0.03 0.05 0.13 -0.04 1.90 2.01 3m8qB1 ARG 277 HB3 -0.03 -0.04 0.07 -0.04 1.80 1.75 3m8qB1 ARG 277 HG2 -0.03 -0.00 -0.09 -0.04 1.67 1.51 3m8qB1 ARG 277 HG3 -0.02 0.01 -0.05 -0.04 1.67 1.57 3m8qB1 ARG 277 HD2 -0.02 0.01 0.03 -0.04 3.22 3.19 3m8qB1 ARG 277 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.18 3m8qB1 GLN 278 H -0.04 0.12 -0.18 -0.55 8.47 7.81 3m8qB1 GLN 278 HA -0.04 0.10 0.39 -0.75 4.36 4.06 3m8qB1 GLN 278 HB2 -0.04 0.04 -0.04 -0.04 2.15 2.06 3m8qB1 GLN 278 HB3 -0.06 0.04 -0.15 -0.04 2.02 1.81 3m8qB1 GLN 278 HG2 -0.05 -0.23 -0.21 -0.04 2.40 1.87 3m8qB1 GLN 278 HG3 -0.06 0.01 -0.12 -0.04 2.39 2.18 3m8qB1 GLN 278 HE21 -0.03 0.08 0.01 -0.04 6.97 6.99 3m8qB1 GLN 278 HE22 -0.04 -0.04 0.01 -0.04 7.69 7.58 3m8qB1 LEU 279 H -0.07 0.26 -0.09 -0.55 8.37 7.93 3m8qB1 LEU 279 HA -0.11 -0.01 0.44 -0.75 4.35 3.92 3m8qB1 LEU 279 HB2 -0.08 0.17 0.15 -0.04 1.64 1.84 3m8qB1 LEU 279 HB3 -0.10 0.02 -0.01 -0.04 1.64 1.51 3m8qB1 LEU 279 HG -0.13 -0.16 0.04 -0.04 1.64 1.35 3m8qB1 LEU 279 HD13 -0.10 0.03 0.02 -0.04 0.93 0.83 3m8qB1 LEU 279 HD23 -0.28 0.01 -0.02 -0.04 0.89 0.56 3m8qB1 CYS 280 H -0.04 0.38 -0.23 -0.55 8.50 8.05 3m8qB1 CYS 280 HA -0.02 0.04 0.34 -0.75 4.58 4.19 3m8qB1 CYS 280 HB2 -0.03 0.13 -0.01 -0.04 2.97 3.02 3m8qB1 CYS 280 HB3 -0.02 0.00 -0.02 -0.04 2.97 2.89 3m8qB1 LYS 281 H -0.03 0.21 -0.36 -0.55 8.42 7.68 3m8qB1 LYS 281 HA -0.02 0.03 0.32 -0.75 4.32 3.90 3m8qB1 LYS 281 HB2 -0.03 0.18 0.15 -0.04 1.87 2.12 3m8qB1 LYS 281 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.70 3m8qB1 LYS 281 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 3m8qB1 LYS 281 HG3 -0.02 0.07 0.02 -0.04 1.46 1.48 3m8qB1 LYS 281 HD2 -0.03 -0.07 -0.07 -0.04 1.69 1.48 3m8qB1 LYS 281 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.56 3m8qB1 LYS 281 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 3m8qB1 LYS 281 HE3 -0.02 0.03 -0.08 -0.04 2.99 2.88 3m8qB1 LEU 282 H -0.03 0.24 -0.53 -0.55 8.37 7.50 3m8qB1 LEU 282 HA -0.01 0.23 0.81 -0.75 4.35 4.62 3m8qB1 LEU 282 HB2 -0.02 -0.02 0.03 -0.04 1.64 1.60 3m8qB1 LEU 282 HB3 -0.03 -0.03 -0.06 -0.04 1.64 1.48 3m8qB1 LEU 282 HG -0.06 -0.01 -0.03 -0.04 1.64 1.51 3m8qB1 LEU 282 HD13 -0.07 -0.04 0.01 -0.04 0.93 0.79 3m8qB1 LEU 282 HD23 -0.06 0.02 0.02 -0.04 0.89 0.84 3m8qB1 THR 286 HA 0.01 -0.07 0.23 -0.75 4.39 3.80 3m8qB1 THR 286 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 3m8qB1 THR 286 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.07 3m8qB1 LYS 287 H 0.01 0.15 0.04 -0.55 8.42 8.07 3m8qB1 LYS 287 HA 0.01 0.16 0.91 -0.75 4.32 4.65 3m8qB1 LYS 287 HB2 0.02 -0.01 -0.03 -0.04 1.87 1.81 3m8qB1 LYS 287 HB3 0.02 -0.03 0.07 -0.04 1.79 1.80 3m8qB1 LYS 287 HG2 0.01 0.06 -0.08 -0.04 1.46 1.40 3m8qB1 LYS 287 HG3 0.01 0.07 -0.07 -0.04 1.46 1.43 3m8qB1 LYS 287 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 3m8qB1 LYS 287 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 3m8qB1 LYS 287 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 3m8qB1 LYS 287 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 3m8qB1 ALA 288 H 0.01 0.12 0.15 -0.55 8.40 8.14 3m8qB1 ALA 288 HA 0.01 0.11 0.53 -0.75 4.34 4.25 3m8qB1 ALA 288 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 3m8qB1 LEU 289 H 0.01 0.18 0.19 -0.55 8.37 8.21 3m8qB1 LEU 289 HA 0.03 0.09 0.44 -0.75 4.35 4.15 3m8qB1 LEU 289 HB2 0.01 -0.01 0.14 -0.04 1.64 1.74 3m8qB1 LEU 289 HB3 0.02 -0.03 0.05 -0.04 1.64 1.64 3m8qB1 LEU 289 HG 0.02 0.03 0.10 -0.04 1.64 1.74 3m8qB1 LEU 289 HD13 0.01 0.02 0.03 -0.04 0.93 0.94 3m8qB1 LEU 289 HD23 0.02 0.01 -0.02 -0.04 0.89 0.87 3m8qB1 THR 290 H 0.01 0.07 -0.08 -0.55 8.28 7.73 3m8qB1 THR 290 HA 0.01 0.09 0.44 -0.75 4.39 4.18 3m8qB1 THR 290 HB 0.01 0.01 0.07 -0.04 4.32 4.36 3m8qB1 THR 290 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 3m8qB1 GLU 291 H 0.02 0.14 -0.47 -0.55 8.60 7.74 3m8qB1 GLU 291 HA 0.02 0.02 0.42 -0.75 4.29 4.00 3m8qB1 GLU 291 HB2 0.02 -0.12 0.10 -0.04 2.09 2.04 3m8qB1 GLU 291 HB3 0.02 0.09 0.05 -0.04 1.99 2.12 3m8qB1 GLU 291 HG2 0.02 0.12 -0.01 -0.04 2.34 2.42 3m8qB1 GLU 291 HG3 0.02 -0.04 0.05 -0.04 2.34 2.33 3m8qB1 VAL 292 H 0.03 0.11 0.20 -0.55 8.24 8.03 3m8qB1 VAL 292 HA 0.07 0.16 0.79 -0.75 4.13 4.40 3m8qB1 VAL 292 HB 0.04 -0.01 -0.01 -0.04 2.12 2.10 3m8qB1 VAL 292 HG13 0.03 -0.01 0.08 -0.04 0.97 1.03 3m8qB1 VAL 292 HG23 0.07 0.02 -0.12 -0.04 0.95 0.88 3m8qB1 ILE 293 H 0.10 0.54 0.27 -0.55 8.25 8.61 3m8qB1 ILE 293 HA 0.03 0.17 0.84 -0.75 4.18 4.48 3m8qB1 ILE 293 HB 0.03 -0.00 -0.09 -0.04 1.89 1.78 3m8qB1 ILE 293 HG12 -0.01 -0.05 -0.07 -0.04 1.49 1.33 3m8qB1 ILE 293 HG13 0.01 0.11 0.04 -0.04 1.21 1.33 3m8qB1 ILE 293 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.84 3m8qB1 ILE 293 HD13 0.00 -0.01 0.02 -0.04 0.88 0.86 3m8qB1 PRO 294 HA 0.05 0.04 0.56 -0.51 4.44 4.58 3m8qB1 PRO 294 HB2 0.01 0.04 -0.08 -0.04 2.28 2.22 3m8qB1 PRO 294 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 3m8qB1 PRO 294 HG2 0.00 0.00 0.07 -0.04 2.03 2.07 3m8qB1 PRO 294 HG3 0.01 0.04 0.06 -0.04 2.03 2.11 3m8qB1 PRO 294 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 3m8qB1 PRO 294 HD3 0.03 0.16 0.12 -0.04 3.65 3.92 3m8qB1 LEU 295 H 0.03 0.14 0.16 -0.55 8.37 8.15 3m8qB1 LEU 295 HA -0.14 0.02 0.46 -0.75 4.35 3.93 3m8qB1 LEU 295 HB2 -0.14 0.02 0.01 -0.04 1.64 1.49 3m8qB1 LEU 295 HB3 -0.28 0.04 0.07 -0.04 1.64 1.43 3m8qB1 LEU 295 HG 0.03 -0.06 0.16 -0.04 1.64 1.73 3m8qB1 LEU 295 HD13 0.08 0.02 0.02 -0.04 0.93 1.01 3m8qB1 LEU 295 HD23 0.26 0.01 0.07 -0.04 0.89 1.19 3m8qB1 THR 296 H -0.09 0.15 0.20 -0.55 8.28 7.99 3m8qB1 THR 296 HA -0.04 0.15 0.50 -0.75 4.39 4.24 3m8qB1 THR 296 HB -0.04 0.17 0.10 -0.04 4.32 4.51 3m8qB1 THR 296 HG23 -0.07 -0.04 0.01 -0.04 1.22 1.09 3m8qB1 GLU 297 H -0.03 0.18 0.17 -0.55 8.60 8.37 3m8qB1 GLU 297 HA -0.03 0.16 0.42 -0.75 4.29 4.08 3m8qB1 GLU 297 HB2 -0.02 0.06 -0.01 -0.04 2.09 2.08 3m8qB1 GLU 297 HB3 -0.02 0.09 0.12 -0.04 1.99 2.14 3m8qB1 GLU 297 HG2 -0.02 0.09 0.07 -0.04 2.34 2.45 3m8qB1 GLU 297 HG3 -0.02 -0.03 0.19 -0.04 2.34 2.43 3m8qB1 GLU 298 H -0.03 0.13 -0.00 -0.55 8.60 8.14 3m8qB1 GLU 298 HA -0.03 0.15 0.51 -0.75 4.29 4.16 3m8qB1 GLU 298 HB2 -0.03 -0.00 0.06 -0.04 2.09 2.07 3m8qB1 GLU 298 HB3 -0.03 0.03 0.02 -0.04 1.99 1.96 3m8qB1 GLU 298 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.23 3m8qB1 GLU 298 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 3m8qB1 ALA 299 H -0.06 0.09 -0.36 -0.55 8.40 7.51 3m8qB1 ALA 299 HA -0.08 0.03 0.42 -0.75 4.34 3.96 3m8qB1 ALA 299 HB3 -0.13 0.05 -0.10 -0.04 1.41 1.20 3m8qB1 GLU 300 H -0.08 0.50 -0.18 -0.55 8.60 8.29 3m8qB1 GLU 300 HA -0.10 0.06 0.39 -0.75 4.29 3.89 3m8qB1 GLU 300 HB2 -0.05 0.15 0.13 -0.04 2.09 2.28 3m8qB1 GLU 300 HB3 -0.03 0.00 -0.05 -0.04 1.99 1.87 3m8qB1 GLU 300 HG2 -0.09 -0.07 -0.05 -0.04 2.34 2.09 3m8qB1 GLU 300 HG3 -0.03 0.06 -0.08 -0.04 2.34 2.25 3m8qB1 LEU 301 H -0.04 0.27 -0.27 -0.55 8.37 7.78 3m8qB1 LEU 301 HA -0.02 0.07 0.42 -0.75 4.35 4.07 3m8qB1 LEU 301 HB2 -0.03 0.07 0.22 -0.04 1.64 1.86 3m8qB1 LEU 301 HB3 -0.03 0.03 0.00 -0.04 1.64 1.61 3m8qB1 LEU 301 HG -0.02 -0.03 0.01 -0.04 1.64 1.56 3m8qB1 LEU 301 HD13 -0.01 0.00 0.00 -0.04 0.93 0.88 3m8qB1 LEU 301 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.85 3m8qB1 GLU 302 H -0.05 0.47 -0.11 -0.55 8.60 8.36 3m8qB1 GLU 302 HA -0.04 0.02 0.39 -0.75 4.29 3.91 3m8qB1 GLU 302 HB2 -0.06 0.18 0.25 -0.04 2.09 2.42 3m8qB1 GLU 302 HB3 -0.07 0.10 0.11 -0.04 1.99 2.09 3m8qB1 GLU 302 HG2 -0.05 0.21 0.03 -0.04 2.34 2.49 3m8qB1 GLU 302 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.26 3m8qB1 LEU 303 H -0.07 0.50 -0.21 -0.55 8.37 8.04 3m8qB1 LEU 303 HA -0.05 0.03 0.40 -0.75 4.35 3.98 3m8qB1 LEU 303 HB2 -0.12 0.03 0.13 -0.04 1.64 1.63 3m8qB1 LEU 303 HB3 -0.06 0.14 0.15 -0.04 1.64 1.83 3m8qB1 LEU 303 HG 0.01 0.02 -0.15 -0.04 1.64 1.48 3m8qB1 LEU 303 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 3m8qB1 LEU 303 HD23 -0.06 0.00 -0.01 -0.04 0.89 0.78 3m8qB1 ALA 304 H -0.03 0.40 -0.16 -0.55 8.40 8.07 3m8qB1 ALA 304 HA -0.00 0.04 0.46 -0.75 4.34 4.08 3m8qB1 ALA 304 HB3 -0.01 0.02 0.12 -0.04 1.41 1.51 3m8qB1 GLU 305 H -0.02 0.53 -0.12 -0.55 8.60 8.45 3m8qB1 GLU 305 HA -0.02 0.02 0.48 -0.75 4.29 4.02 3m8qB1 GLU 305 HB2 -0.03 0.06 0.18 -0.04 2.09 2.26 3m8qB1 GLU 305 HB3 -0.02 -0.00 0.01 -0.04 1.99 1.94 3m8qB1 GLU 305 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 3m8qB1 GLU 305 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 3m8qB1 ASN 306 H -0.04 0.56 -0.03 -0.55 8.53 8.47 3m8qB1 ASN 306 HA -0.06 0.03 0.45 -0.75 4.76 4.43 3m8qB1 ASN 306 HB2 -0.05 0.10 0.19 -0.04 2.88 3.08 3m8qB1 ASN 306 HB3 -0.07 -0.01 0.03 -0.04 2.79 2.69 3m8qB1 ASN 306 HD21 -0.05 0.23 0.10 -0.04 7.03 7.27 3m8qB1 ASN 306 HD22 -0.05 -0.06 -0.06 -0.04 7.74 7.53 3m8qB1 ARG 307 H -0.03 0.44 -0.17 -0.55 8.46 8.16 3m8qB1 ARG 307 HA -0.03 0.04 0.38 -0.75 4.34 3.98 3m8qB1 ARG 307 HB2 -0.00 0.09 0.23 -0.04 1.90 2.18 3m8qB1 ARG 307 HB3 0.00 -0.02 -0.01 -0.04 1.80 1.72 3m8qB1 ARG 307 HG2 0.02 -0.02 0.06 -0.04 1.67 1.69 3m8qB1 ARG 307 HG3 0.01 0.00 0.08 -0.04 1.67 1.72 3m8qB1 ARG 307 HD2 0.02 -0.02 -0.12 -0.04 3.22 3.06 3m8qB1 ARG 307 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 3m8qB1 GLU 308 H -0.02 0.31 -0.33 -0.55 8.60 8.01 3m8qB1 GLU 308 HA -0.00 0.02 0.43 -0.75 4.29 3.99 3m8qB1 GLU 308 HB2 -0.01 0.16 0.13 -0.04 2.09 2.33 3m8qB1 GLU 308 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.94 3m8qB1 GLU 308 HG2 0.00 -0.05 0.03 -0.04 2.34 2.29 3m8qB1 GLU 308 HG3 -0.00 0.21 0.10 -0.04 2.34 2.61 3m8qB1 ILE 309 H -0.04 0.27 -0.27 -0.55 8.25 7.66 3m8qB1 ILE 309 HA 0.03 0.03 0.48 -0.75 4.18 3.96 3m8qB1 ILE 309 HB -0.07 0.08 0.13 -0.04 1.89 1.99 3m8qB1 ILE 309 HG12 0.02 -0.02 -0.01 -0.04 1.49 1.44 3m8qB1 ILE 309 HG13 -0.01 0.12 0.06 -0.04 1.21 1.33 3m8qB1 ILE 309 HG23 0.10 -0.01 -0.18 -0.04 0.93 0.81 3m8qB1 ILE 309 HD13 -0.01 -0.07 -0.21 -0.04 0.88 0.55 3m8qB1 LEU 310 H -0.16 0.44 -0.04 -0.55 8.37 8.06 3m8qB1 LEU 310 HA -0.71 0.06 0.39 -0.75 4.35 3.33 3m8qB1 LEU 310 HB2 -0.14 0.09 0.09 -0.04 1.64 1.64 3m8qB1 LEU 310 HB3 -0.23 -0.15 0.13 -0.04 1.64 1.35 3m8qB1 LEU 310 HG -0.34 0.08 0.06 -0.04 1.64 1.39 3m8qB1 LEU 310 HD13 -0.11 0.00 -0.10 -0.04 0.93 0.68 3m8qB1 LEU 310 HD23 -0.81 -0.03 0.02 -0.04 0.89 0.03 3m8qB1 LYS 311 H -0.02 0.18 -0.42 -0.55 8.42 7.61 3m8qB1 LYS 311 HA 0.04 -0.01 0.39 -0.75 4.32 3.98 3m8qB1 LYS 311 HB2 0.02 0.18 0.11 -0.04 1.87 2.13 3m8qB1 LYS 311 HB3 0.03 -0.08 -0.04 -0.04 1.79 1.66 3m8qB1 LYS 311 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 3m8qB1 LYS 311 HG3 0.01 0.28 0.08 -0.04 1.46 1.78 3m8qB1 LYS 311 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 3m8qB1 LYS 311 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.61 3m8qB1 LYS 311 HE2 0.01 -0.08 -0.03 -0.04 2.99 2.86 3m8qB1 LYS 311 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 3m8qB1 GLU 312 H 0.07 0.23 -0.20 -0.55 8.60 8.15 3m8qB1 GLU 312 HA 0.07 0.04 0.60 -0.75 4.29 4.24 3m8qB1 GLU 312 HB2 0.08 0.11 0.08 -0.04 2.09 2.32 3m8qB1 GLU 312 HB3 0.05 -0.03 0.10 -0.04 1.99 2.07 3m8qB1 GLU 312 HG2 0.03 0.13 0.08 -0.04 2.34 2.55 3m8qB1 GLU 312 HG3 0.03 -0.08 0.05 -0.04 2.34 2.29 3m8qB1 PRO 313 HA 0.07 0.07 0.41 -0.51 4.44 4.48 3m8qB1 PRO 313 HB2 -0.00 0.10 0.01 -0.04 2.28 2.35 3m8qB1 PRO 313 HB3 0.04 0.03 0.13 -0.04 2.02 2.17 3m8qB1 PRO 313 HG2 0.02 -0.02 0.02 -0.04 2.03 2.02 3m8qB1 PRO 313 HG3 0.03 0.02 0.08 -0.04 2.03 2.12 3m8qB1 PRO 313 HD2 0.04 0.01 0.21 -0.04 3.68 3.91 3m8qB1 PRO 313 HD3 0.06 0.13 0.20 -0.04 3.65 3.99 3m8qB1 VAL 314 H -0.11 0.12 0.14 -0.55 8.24 7.84 3m8qB1 VAL 314 HA -0.30 0.06 0.48 -0.75 4.13 3.61 3m8qB1 VAL 314 HB -0.21 0.03 0.11 -0.04 2.12 2.01 3m8qB1 VAL 314 HG13 -0.31 -0.01 -0.15 -0.04 0.97 0.47 3m8qB1 VAL 314 HG23 -0.73 -0.02 0.04 -0.04 0.95 0.20 3m8qB1 HIS 315 H 0.02 0.17 0.25 -0.55 8.41 8.31 3m8qB1 HIS 315 HA -0.07 0.04 0.65 -0.75 4.63 4.49 3m8qB1 HIS 315 HB2 -0.01 0.07 0.14 -0.04 3.26 3.43 3m8qB1 HIS 315 HB3 -0.03 0.03 0.23 -0.04 3.20 3.39 3m8qB1 HIS 315 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 3m8qB1 HIS 315 HE1 0.06 -0.04 0.00 -0.04 7.75 7.73 3m8qB1 GLY 316 H -0.02 0.16 0.15 -0.55 8.43 8.18 3m8qB1 GLY 316 HA2 -0.05 -0.05 0.30 -0.51 4.01 3.70 3m8qB1 GLY 316 HA3 -0.19 0.16 0.63 -0.51 4.01 4.11 3m8qB1 VAL 317 H -0.22 0.29 -0.29 -0.55 8.24 7.48 3m8qB1 VAL 317 HA -0.06 0.11 0.95 -0.75 4.13 4.38 3m8qB1 VAL 317 HB -0.11 -0.01 -0.14 -0.04 2.12 1.83 3m8qB1 VAL 317 HG13 -0.13 0.07 -0.10 -0.04 0.97 0.77 3m8qB1 VAL 317 HG23 -0.04 0.01 -0.17 -0.04 0.95 0.71 3m8qB1 TYR 318 H 0.07 0.24 0.18 -0.55 8.29 8.22 3m8qB1 TYR 318 HA 0.09 0.18 0.77 -0.75 4.56 4.84 3m8qB1 TYR 318 HB2 0.00 -0.03 -0.06 -0.04 3.06 2.94 3m8qB1 TYR 318 HB3 0.05 0.05 -0.04 -0.04 2.98 3.00 3m8qB1 TYR 318 HD2 0.04 0.03 -0.16 -0.04 7.15 7.02 3m8qB1 TYR 318 HE2 0.05 -0.04 -0.04 -0.04 6.85 6.77 3m8qB1 TYR 319 H 0.34 0.18 0.11 -0.55 8.29 8.37 3m8qB1 TYR 319 HA -0.12 0.02 0.53 -0.75 4.56 4.24 3m8qB1 TYR 319 HB2 -0.08 0.03 0.02 -0.04 3.06 2.98 3m8qB1 TYR 319 HB3 0.17 0.01 0.12 -0.04 2.98 3.24 3m8qB1 TYR 319 HD2 -0.32 -0.05 -0.11 -0.04 7.15 6.63 3m8qB1 TYR 319 HE2 -0.16 0.00 -0.11 -0.04 6.85 6.54 3m8qB1 ASP 320 H -0.39 0.17 0.17 -0.55 8.40 7.81 3m8qB1 ASP 320 HA -0.24 0.17 0.72 -0.75 4.63 4.53 3m8qB1 ASP 320 HB2 -0.14 0.08 0.07 -0.04 2.71 2.68 3m8qB1 ASP 320 HB3 -0.22 -0.01 0.20 -0.04 2.70 2.63 3m8qB1 PRO 321 HA -0.47 0.17 0.36 -0.51 4.44 3.99 3m8qB1 PRO 321 HB2 -0.03 -0.01 -0.01 -0.04 2.28 2.18 3m8qB1 PRO 321 HB3 0.09 0.10 0.09 -0.04 2.02 2.26 3m8qB1 PRO 321 HG2 0.02 0.01 0.07 -0.04 2.03 2.08 3m8qB1 PRO 321 HG3 0.09 0.10 0.02 -0.04 2.03 2.21 3m8qB1 PRO 321 HD2 -0.13 0.02 0.19 -0.04 3.68 3.72 3m8qB1 PRO 321 HD3 -0.18 0.37 0.31 -0.04 3.65 4.11 3m8qB1 SER 322 H -0.18 -0.01 -0.42 -0.55 8.46 7.31 3m8qB1 SER 322 HA -0.07 0.16 0.61 -0.75 4.49 4.44 3m8qB1 SER 322 HB2 -0.06 -0.01 0.07 -0.04 3.95 3.90 3m8qB1 SER 322 HB3 -0.07 -0.01 0.01 -0.04 3.93 3.81 3m8qB1 LYS 323 H -0.21 0.34 -0.18 -0.55 8.42 7.81 3m8qB1 LYS 323 HA -0.08 0.07 0.79 -0.75 4.32 4.34 3m8qB1 LYS 323 HB2 -0.19 0.03 0.12 -0.04 1.87 1.80 3m8qB1 LYS 323 HB3 -0.11 0.11 0.01 -0.04 1.79 1.75 3m8qB1 LYS 323 HG2 -0.07 0.01 0.01 -0.04 1.46 1.37 3m8qB1 LYS 323 HG3 -0.10 -0.09 -0.11 -0.04 1.46 1.13 3m8qB1 LYS 323 HD2 -0.10 -0.02 0.01 -0.04 1.69 1.54 3m8qB1 LYS 323 HD3 -0.06 0.04 -0.04 -0.04 1.68 1.58 3m8qB1 LYS 323 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 3m8qB1 LYS 323 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 3m8qB1 ASP 324 H -0.07 0.06 0.14 -0.55 8.40 7.98 3m8qB1 ASP 324 HA -0.06 0.11 0.49 -0.75 4.63 4.42 3m8qB1 ASP 324 HB2 -0.06 -0.04 0.09 -0.04 2.71 2.66 3m8qB1 ASP 324 HB3 -0.07 0.05 0.01 -0.04 2.70 2.64 3m8qB1 LEU 325 H -0.11 0.16 0.14 -0.55 8.37 8.01 3m8qB1 LEU 325 HA -0.25 0.16 0.65 -0.75 4.35 4.15 3m8qB1 LEU 325 HB2 -0.18 0.03 -0.08 -0.04 1.64 1.36 3m8qB1 LEU 325 HB3 -0.32 -0.01 -0.15 -0.04 1.64 1.11 3m8qB1 LEU 325 HG -0.16 0.07 -0.17 -0.04 1.64 1.34 3m8qB1 LEU 325 HD13 -0.17 0.00 -0.23 -0.04 0.93 0.49 3m8qB1 LEU 325 HD23 -0.86 -0.01 -0.18 -0.04 0.89 -0.19 3m8qB1 ILE 326 H -0.40 0.84 0.39 -0.55 8.25 8.54 3m8qB1 ILE 326 HA -0.37 0.17 1.03 -0.75 4.18 4.25 3m8qB1 ILE 326 HB -0.23 -0.02 0.01 -0.04 1.89 1.60 3m8qB1 ILE 326 HG12 -0.18 -0.07 -0.13 -0.04 1.49 1.06 3m8qB1 ILE 326 HG13 -0.59 0.00 -0.28 -0.04 1.21 0.31 3m8qB1 ILE 326 HG23 -0.19 0.01 -0.12 -0.04 0.93 0.59 3m8qB1 ILE 326 HD13 -0.15 0.04 -0.08 -0.04 0.88 0.65 3m8qB1 ALA 327 H -0.47 0.77 0.29 -0.55 8.40 8.45 3m8qB1 ALA 327 HA -0.39 0.37 1.05 -0.75 4.34 4.62 3m8qB1 ALA 327 HB3 -0.73 -0.01 -0.12 -0.04 1.41 0.50 3m8qB1 GLU 328 H -0.09 0.57 0.33 -0.55 8.60 8.87 3m8qB1 GLU 328 HA -0.00 0.14 0.99 -0.75 4.29 4.67 3m8qB1 GLU 328 HB2 0.07 0.02 0.09 -0.04 2.09 2.23 3m8qB1 GLU 328 HB3 0.06 0.02 -0.07 -0.04 1.99 1.96 3m8qB1 GLU 328 HG2 0.04 0.03 0.04 -0.04 2.34 2.41 3m8qB1 GLU 328 HG3 0.04 -0.01 -0.18 -0.04 2.34 2.16 3m8qB1 ILE 329 H 0.08 0.37 0.25 -0.55 8.25 8.40 3m8qB1 ILE 329 HA 0.19 0.40 1.07 -0.75 4.18 5.08 3m8qB1 ILE 329 HB 0.13 -0.05 0.06 -0.04 1.89 1.99 3m8qB1 ILE 329 HG12 0.19 0.09 -0.24 -0.04 1.49 1.48 3m8qB1 ILE 329 HG13 0.19 -0.09 -0.45 -0.04 1.21 0.82 3m8qB1 ILE 329 HG23 0.35 0.00 -0.13 -0.04 0.93 1.11 3m8qB1 ILE 329 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.63 3m8qB1 GLN 330 H 0.20 0.72 0.29 -0.55 8.47 9.14 3m8qB1 GLN 330 HA 0.08 0.10 0.90 -0.75 4.36 4.68 3m8qB1 GLN 330 HB2 0.07 0.01 0.04 -0.04 2.15 2.22 3m8qB1 GLN 330 HB3 0.01 0.02 -0.09 -0.04 2.02 1.92 3m8qB1 GLN 330 HG2 0.08 -0.02 -0.38 -0.04 2.40 2.05 3m8qB1 GLN 330 HG3 0.07 0.02 -0.32 -0.04 2.39 2.12 3m8qB1 GLN 330 HE21 -0.01 0.03 -0.28 -0.04 6.97 6.67 3m8qB1 GLN 330 HE22 0.09 -0.04 -0.32 -0.04 7.69 7.38 3m8qB1 LYS 331 H -0.06 0.15 0.13 -0.55 8.42 8.08 3m8qB1 LYS 331 HA -1.25 0.12 0.69 -0.75 4.32 3.13 3m8qB1 LYS 331 HB2 -0.44 0.03 0.14 -0.04 1.87 1.56 3m8qB1 LYS 331 HB3 -0.26 0.00 0.23 -0.04 1.79 1.72 3m8qB1 LYS 331 HG2 -0.55 -0.11 -0.08 -0.04 1.46 0.68 3m8qB1 LYS 331 HG3 -1.31 0.03 0.04 -0.04 1.46 0.19 3m8qB1 LYS 331 HD2 -0.06 0.01 0.04 -0.04 1.69 1.64 3m8qB1 LYS 331 HD3 -0.14 0.03 0.05 -0.04 1.68 1.57 3m8qB1 LYS 331 HE2 -0.16 -0.01 0.01 -0.04 2.99 2.79 3m8qB1 LYS 331 HE3 -0.13 -0.03 0.02 -0.04 2.99 2.81 3m8qB1 GLN 332 H -0.53 0.64 0.33 -0.55 8.47 8.37 3m8qB1 GLN 332 HA -0.16 0.13 0.67 -0.75 4.36 4.24 3m8qB1 GLN 332 HB2 -0.15 -0.01 -0.22 -0.04 2.15 1.73 3m8qB1 GLN 332 HB3 -0.09 0.01 0.05 -0.04 2.02 1.95 3m8qB1 GLN 332 HG2 -0.04 -0.04 -0.14 -0.04 2.40 2.14 3m8qB1 GLN 332 HG3 -0.00 0.03 -0.12 -0.04 2.39 2.26 3m8qB1 GLN 332 HE21 0.03 0.62 0.01 -0.04 6.97 7.60 3m8qB1 GLN 332 HE22 0.06 -0.07 -0.09 -0.04 7.69 7.55 3m8qB1 GLY 333 H -0.43 -0.01 -0.20 -0.55 8.43 7.24 3m8qB1 GLY 333 HA2 -0.20 -0.09 0.33 -0.51 4.01 3.54 3m8qB1 GLY 333 HA3 -0.14 0.15 0.46 -0.51 4.01 3.97 3m8qB1 GLN 334 H -0.09 0.08 0.14 -0.55 8.47 8.05 3m8qB1 GLN 334 HA -0.04 0.00 0.35 -0.75 4.36 3.92 3m8qB1 GLN 334 HB2 -0.05 0.21 0.02 -0.04 2.15 2.29 3m8qB1 GLN 334 HB3 -0.03 0.01 0.17 -0.04 2.02 2.14 3m8qB1 GLN 334 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.34 3m8qB1 GLN 334 HG3 -0.05 -0.10 -0.09 -0.04 2.39 2.11 3m8qB1 GLN 334 HE21 -0.03 0.00 -0.00 -0.04 6.97 6.90 3m8qB1 GLN 334 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.61 3m8qB1 GLY 335 H -0.05 -0.03 -0.10 -0.55 8.43 7.71 3m8qB1 GLY 335 HA2 0.15 -0.04 0.18 -0.51 4.01 3.80 3m8qB1 GLY 335 HA3 0.06 0.11 0.32 -0.51 4.01 4.00 3m8qB1 GLN 336 H -0.17 0.14 -0.66 -0.55 8.47 7.23 3m8qB1 GLN 336 HA 0.06 0.25 0.82 -0.75 4.36 4.74 3m8qB1 GLN 336 HB2 -0.11 0.07 -0.06 -0.04 2.15 2.00 3m8qB1 GLN 336 HB3 -0.02 -0.02 -0.02 -0.04 2.02 1.92 3m8qB1 GLN 336 HG2 -0.04 0.22 -0.13 -0.04 2.40 2.41 3m8qB1 GLN 336 HG3 -0.03 -0.03 -0.03 -0.04 2.39 2.25 3m8qB1 GLN 336 HE21 -0.00 -0.08 -0.03 -0.04 6.97 6.81 3m8qB1 GLN 336 HE22 -0.01 0.12 -0.01 -0.04 7.69 7.74 3m8qB1 TRP 337 H 0.28 0.47 0.32 -0.55 7.97 8.49 3m8qB1 TRP 337 HA 0.08 0.13 0.99 -0.75 4.62 5.07 3m8qB1 TRP 337 HB2 0.24 0.00 0.09 -0.04 3.23 3.53 3m8qB1 TRP 337 HB3 0.14 0.02 -0.04 -0.04 3.23 3.31 3m8qB1 TRP 337 HD1 0.14 0.29 -0.41 -0.04 7.22 7.20 3m8qB1 TRP 337 HE1 0.08 -0.03 -0.30 -0.04 10.20 9.90 3m8qB1 TRP 337 HE3 0.06 0.07 -0.24 -0.04 7.59 7.43 3m8qB1 TRP 337 HZ2 0.04 -0.07 -0.03 -0.04 7.44 7.33 3m8qB1 TRP 337 HZ3 0.02 0.01 -0.10 -0.04 7.13 7.03 3m8qB1 TRP 337 HH2 0.04 -0.05 -0.03 -0.04 7.19 7.11 3m8qB1 THR 338 H 0.18 0.49 0.35 -0.55 8.28 8.75 3m8qB1 THR 338 HA 0.10 0.27 1.13 -0.75 4.39 5.14 3m8qB1 THR 338 HB -0.00 0.06 0.17 -0.04 4.32 4.51 3m8qB1 THR 338 HG23 0.07 0.10 0.03 -0.04 1.22 1.38 3m8qB1 TYR 339 H -0.23 0.60 0.38 -0.55 8.29 8.50 3m8qB1 TYR 339 HA -0.01 0.28 0.86 -0.75 4.56 4.94 3m8qB1 TYR 339 HB2 0.03 0.03 0.01 -0.04 3.06 3.09 3m8qB1 TYR 339 HB3 0.09 -0.04 -0.25 -0.04 2.98 2.74 3m8qB1 TYR 339 HD2 0.05 0.01 -0.44 -0.04 7.15 6.73 3m8qB1 TYR 339 HE2 0.02 0.09 -0.30 -0.04 6.85 6.61 3m8qB1 GLN 340 H 0.08 0.44 0.34 -0.55 8.47 8.79 3m8qB1 GLN 340 HA -0.00 0.30 1.08 -0.75 4.36 4.98 3m8qB1 GLN 340 HB2 0.05 -0.11 0.03 -0.04 2.15 2.08 3m8qB1 GLN 340 HB3 0.09 0.04 -0.01 -0.04 2.02 2.10 3m8qB1 GLN 340 HG2 -0.34 0.01 -0.07 -0.04 2.40 1.96 3m8qB1 GLN 340 HG3 -0.39 0.14 -0.11 -0.04 2.39 1.98 3m8qB1 GLN 340 HE21 -0.40 -0.02 -0.28 -0.04 6.97 6.23 3m8qB1 GLN 340 HE22 -0.72 0.14 -0.20 -0.04 7.69 6.87 3m8qB1 ILE 341 H 0.09 0.79 0.38 -0.55 8.25 8.97 3m8qB1 ILE 341 HA -0.23 0.31 1.04 -0.75 4.18 4.55 3m8qB1 ILE 341 HB 0.15 -0.06 0.10 -0.04 1.89 2.04 3m8qB1 ILE 341 HG12 -0.05 -0.00 -0.16 -0.04 1.49 1.23 3m8qB1 ILE 341 HG13 0.22 -0.04 -0.24 -0.04 1.21 1.11 3m8qB1 ILE 341 HG23 -0.25 0.01 -0.12 -0.04 0.93 0.53 3m8qB1 ILE 341 HD13 0.23 0.01 -0.13 -0.04 0.88 0.95 3m8qB1 TYR 342 H -0.54 0.80 0.35 -0.55 8.29 8.35 3m8qB1 TYR 342 HA -0.14 0.10 0.59 -0.75 4.56 4.35 3m8qB1 TYR 342 HB2 -0.07 0.19 -0.15 -0.04 3.06 2.99 3m8qB1 TYR 342 HB3 -0.06 -0.01 -0.46 -0.04 2.98 2.40 3m8qB1 TYR 342 HD2 -0.09 0.04 -0.76 -0.04 7.15 6.29 3m8qB1 TYR 342 HE2 -0.14 0.03 -0.21 -0.04 6.85 6.48 3m8qB1 GLN 343 H 0.05 0.16 0.16 -0.55 8.47 8.29 3m8qB1 GLN 343 HA -0.08 0.28 0.94 -0.75 4.36 4.74 3m8qB1 GLN 343 HB2 -0.08 -0.03 0.16 -0.04 2.15 2.16 3m8qB1 GLN 343 HB3 -0.09 -0.01 0.03 -0.04 2.02 1.90 3m8qB1 GLN 343 HG2 -0.18 0.24 -0.27 -0.04 2.40 2.15 3m8qB1 GLN 343 HG3 -0.22 -0.11 -0.26 -0.04 2.39 1.76 3m8qB1 GLN 343 HE21 -0.67 0.38 0.02 -0.04 6.97 6.66 3m8qB1 GLN 343 HE22 -0.21 0.16 -0.36 -0.04 7.69 7.24 3m8qB1 GLU 344 H 0.04 0.10 0.18 -0.55 8.60 8.38 3m8qB1 GLU 344 HA 0.04 0.18 0.75 -0.75 4.29 4.50 3m8qB1 GLU 344 HB2 -0.01 0.00 0.16 -0.04 2.09 2.20 3m8qB1 GLU 344 HB3 -0.01 0.07 0.05 -0.04 1.99 2.06 3m8qB1 GLU 344 HG2 -0.02 -0.06 -0.05 -0.04 2.34 2.16 3m8qB1 GLU 344 HG3 -0.02 0.02 0.03 -0.04 2.34 2.34 3m8qB1 PRO 345 HA -1.10 -0.04 0.28 -0.51 4.44 3.07 3m8qB1 PRO 345 HB2 0.11 0.03 0.04 -0.04 2.28 2.43 3m8qB1 PRO 345 HB3 -0.04 0.00 0.03 -0.04 2.02 1.97 3m8qB1 PRO 345 HG2 0.06 0.02 0.05 -0.04 2.03 2.12 3m8qB1 PRO 345 HG3 0.08 0.05 0.01 -0.04 2.03 2.14 3m8qB1 PRO 345 HD2 0.02 0.08 0.17 -0.04 3.68 3.92 3m8qB1 PRO 345 HD3 0.07 0.24 0.21 -0.04 3.65 4.12 3m8qB1 PHE 346 H -1.28 0.10 0.02 -0.55 8.34 6.62 3m8qB1 PHE 346 HA -0.13 -0.02 0.23 -0.75 4.62 3.96 3m8qB1 PHE 346 HB2 -0.11 0.17 -0.15 -0.04 3.15 3.03 3m8qB1 PHE 346 HB3 -0.07 0.04 0.07 -0.04 3.06 3.05 3m8qB1 PHE 346 HD2 0.32 0.02 -0.20 -0.04 7.28 7.38 3m8qB1 PHE 346 HE2 0.32 -0.02 -0.06 -0.04 7.38 7.59 3m8qB1 PHE 346 HZ 0.22 -0.05 -0.04 -0.04 7.32 7.42 3m8qB1 LYS 347 H -0.13 0.43 -0.68 -0.55 8.42 7.48 3m8qB1 LYS 347 HA -0.07 0.14 0.56 -0.75 4.32 4.19 3m8qB1 LYS 347 HB2 -0.03 -0.04 0.18 -0.04 1.87 1.94 3m8qB1 LYS 347 HB3 -0.05 -0.01 0.08 -0.04 1.79 1.76 3m8qB1 LYS 347 HG2 -0.07 0.09 -0.03 -0.04 1.46 1.42 3m8qB1 LYS 347 HG3 -0.04 0.15 -0.09 -0.04 1.46 1.43 3m8qB1 LYS 347 HD2 -0.03 -0.11 0.04 -0.04 1.69 1.54 3m8qB1 LYS 347 HD3 -0.05 0.04 -0.00 -0.04 1.68 1.63 3m8qB1 LYS 347 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 3m8qB1 LYS 347 HE3 -0.03 -0.07 0.01 -0.04 2.99 2.86 3m8qB1 ASN 348 H -0.01 0.33 0.00 -0.55 8.53 8.31 3m8qB1 ASN 348 HA 0.11 0.06 0.39 -0.75 4.76 4.57 3m8qB1 ASN 348 HB2 0.05 0.02 0.05 -0.04 2.88 2.96 3m8qB1 ASN 348 HB3 0.10 -0.02 -0.15 -0.04 2.79 2.68 3m8qB1 ASN 348 HD21 0.52 -0.04 -0.02 -0.04 7.03 7.45 3m8qB1 ASN 348 HD22 0.26 0.03 0.00 -0.04 7.74 7.98 3m8qB1 LEU 349 H 0.07 0.70 0.47 -0.55 8.37 9.06 3m8qB1 LEU 349 HA 0.08 0.13 0.61 -0.75 4.35 4.42 3m8qB1 LEU 349 HB2 -0.07 0.00 -0.04 -0.04 1.64 1.50 3m8qB1 LEU 349 HB3 0.28 0.00 -0.03 -0.04 1.64 1.85 3m8qB1 LEU 349 HG -0.04 0.05 -0.04 -0.04 1.64 1.57 3m8qB1 LEU 349 HD13 -0.40 -0.03 -0.16 -0.04 0.93 0.30 3m8qB1 LEU 349 HD23 0.05 0.02 -0.29 -0.04 0.89 0.64 3m8qB1 LYS 350 H 0.14 0.27 0.19 -0.55 8.42 8.47 3m8qB1 LYS 350 HA 0.14 0.12 0.46 -0.75 4.32 4.29 3m8qB1 LYS 350 HB2 0.34 0.10 -0.22 -0.04 1.87 2.05 3m8qB1 LYS 350 HB3 0.29 -0.11 -0.08 -0.04 1.79 1.86 3m8qB1 LYS 350 HG2 0.10 0.06 -0.10 -0.04 1.46 1.47 3m8qB1 LYS 350 HG3 0.12 0.08 0.04 -0.04 1.46 1.66 3m8qB1 LYS 350 HD2 0.02 0.01 -0.11 -0.04 1.69 1.57 3m8qB1 LYS 350 HD3 0.10 -0.09 -0.17 -0.04 1.68 1.48 3m8qB1 LYS 350 HE2 0.11 0.11 -0.16 -0.04 2.99 3.01 3m8qB1 LYS 350 HE3 -0.09 -0.04 -0.09 -0.04 2.99 2.73 3m8qB1 THR 351 H 0.05 0.29 0.22 -0.55 8.28 8.28 3m8qB1 THR 351 HA -0.15 0.26 1.03 -0.75 4.39 4.78 3m8qB1 THR 351 HB -0.03 0.09 0.18 -0.04 4.32 4.52 3m8qB1 THR 351 HG23 0.11 -0.02 -0.05 -0.04 1.22 1.21 3m8qB1 GLY 352 H -0.73 0.59 0.40 -0.55 8.43 8.14 3m8qB1 GLY 352 HA2 -0.20 0.11 0.59 -0.51 4.01 4.00 3m8qB1 GLY 352 HA3 -0.55 0.06 0.37 -0.51 4.01 3.38 3m8qB1 LYS 353 H 0.01 0.26 0.24 -0.55 8.42 8.38 3m8qB1 LYS 353 HA 0.14 0.26 1.01 -0.75 4.32 4.98 3m8qB1 LYS 353 HB2 0.11 0.00 0.12 -0.04 1.87 2.06 3m8qB1 LYS 353 HB3 0.04 0.04 -0.07 -0.04 1.79 1.76 3m8qB1 LYS 353 HG2 0.05 0.00 0.01 -0.04 1.46 1.48 3m8qB1 LYS 353 HG3 0.09 -0.03 -0.16 -0.04 1.46 1.32 3m8qB1 LYS 353 HD2 0.05 -0.01 -0.08 -0.04 1.69 1.61 3m8qB1 LYS 353 HD3 0.05 0.03 -0.05 -0.04 1.68 1.67 3m8qB1 LYS 353 HE2 0.05 -0.03 -0.06 -0.04 2.99 2.91 3m8qB1 LYS 353 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.92 3m8qB1 TYR 354 H 0.34 0.61 0.38 -0.55 8.29 9.07 3m8qB1 TYR 354 HA 0.16 0.10 0.76 -0.75 4.56 4.83 3m8qB1 TYR 354 HB2 0.14 0.06 -0.07 -0.04 3.06 3.14 3m8qB1 TYR 354 HB3 0.18 -0.03 0.02 -0.04 2.98 3.11 3m8qB1 TYR 354 HD2 0.02 0.01 -0.06 -0.04 7.15 7.07 3m8qB1 TYR 354 HE2 0.05 0.02 -0.01 -0.04 6.85 6.87 3m8qB1 ALA 355 H -0.55 0.12 0.06 -0.55 8.40 7.48 3m8qB1 ALA 355 HA -0.09 0.45 0.81 -0.75 4.34 4.76 3m8qB1 ALA 355 HB3 -0.07 0.01 0.01 -0.04 1.41 1.31 3m8qB1 THR 362 HA 0.02 0.00 0.28 -0.75 4.39 3.94 3m8qB1 THR 362 HB -0.01 -0.04 -0.04 -0.04 4.32 4.19 3m8qB1 THR 362 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 3m8qB1 ASN 363 H -0.10 0.13 0.12 -0.55 8.53 8.13 3m8qB1 ASN 363 HA -0.01 0.20 0.83 -0.75 4.76 5.03 3m8qB1 ASN 363 HB2 -0.09 -0.06 0.14 -0.04 2.88 2.83 3m8qB1 ASN 363 HB3 -0.09 0.10 0.04 -0.04 2.79 2.80 3m8qB1 ASN 363 HD21 -0.39 0.06 0.01 -0.04 7.03 6.68 3m8qB1 ASN 363 HD22 -0.15 0.09 0.05 -0.04 7.74 7.69 3m8qB1 ASP 364 H 0.04 0.17 0.14 -0.55 8.40 8.19 3m8qB1 ASP 364 HA 0.36 0.12 0.29 -0.75 4.63 4.65 3m8qB1 ASP 364 HB2 0.09 -0.05 0.17 -0.04 2.71 2.88 3m8qB1 ASP 364 HB3 0.23 0.06 -0.02 -0.04 2.70 2.92 3m8qB1 VAL 365 H -0.02 0.08 -0.13 -0.55 8.24 7.62 3m8qB1 VAL 365 HA 0.13 0.09 0.36 -0.75 4.13 3.96 3m8qB1 VAL 365 HB 0.03 0.02 -0.01 -0.04 2.12 2.12 3m8qB1 VAL 365 HG13 0.18 0.02 -0.16 -0.04 0.97 0.97 3m8qB1 VAL 365 HG23 0.09 0.00 -0.04 -0.04 0.95 0.97 3m8qB1 LYS 366 H -0.38 0.04 -0.20 -0.55 8.42 7.32 3m8qB1 LYS 366 HA -0.69 0.07 0.34 -0.75 4.32 3.30 3m8qB1 LYS 366 HB2 -1.25 -0.07 0.09 -0.04 1.87 0.60 3m8qB1 LYS 366 HB3 -0.36 0.06 0.14 -0.04 1.79 1.59 3m8qB1 LYS 366 HG2 -0.17 0.08 -0.15 -0.04 1.46 1.18 3m8qB1 LYS 366 HG3 -0.38 0.02 0.03 -0.04 1.46 1.09 3m8qB1 LYS 366 HD2 -0.18 -0.06 0.03 -0.04 1.69 1.43 3m8qB1 LYS 366 HD3 -0.14 0.02 0.07 -0.04 1.68 1.59 3m8qB1 LYS 366 HE2 0.01 0.06 0.00 -0.04 2.99 3.02 3m8qB1 LYS 366 HE3 0.06 0.03 0.01 -0.04 2.99 3.05 3m8qB1 GLN 367 H -0.11 0.49 -0.21 -0.55 8.47 8.09 3m8qB1 GLN 367 HA 0.00 0.10 0.29 -0.75 4.36 3.99 3m8qB1 GLN 367 HB2 0.14 0.02 -0.05 -0.04 2.15 2.22 3m8qB1 GLN 367 HB3 0.09 0.00 -0.20 -0.04 2.02 1.86 3m8qB1 GLN 367 HG2 0.20 0.09 -0.65 -0.04 2.40 2.00 3m8qB1 GLN 367 HG3 0.08 0.06 -0.33 -0.04 2.39 2.15 3m8qB1 GLN 367 HE21 0.13 -0.11 -0.18 -0.04 6.97 6.77 3m8qB1 GLN 367 HE22 0.09 0.10 -0.33 -0.04 7.69 7.51 3m8qB1 LEU 368 H -0.34 0.42 -0.21 -0.55 8.37 7.69 3m8qB1 LEU 368 HA -1.01 0.03 0.39 -0.75 4.35 3.00 3m8qB1 LEU 368 HB2 -0.71 0.04 0.05 -0.04 1.64 0.99 3m8qB1 LEU 368 HB3 0.01 0.03 0.12 -0.04 1.64 1.75 3m8qB1 LEU 368 HG -0.23 -0.01 -0.19 -0.04 1.64 1.17 3m8qB1 LEU 368 HD13 -0.38 -0.01 -0.04 -0.04 0.93 0.45 3m8qB1 LEU 368 HD23 -0.05 -0.02 -0.14 -0.04 0.89 0.64 3m8qB1 THR 369 H -0.04 0.66 -0.10 -0.55 8.28 8.25 3m8qB1 THR 369 HA 0.36 -0.03 0.33 -0.75 4.39 4.30 3m8qB1 THR 369 HB 0.23 -0.03 -0.02 -0.04 4.32 4.46 3m8qB1 THR 369 HG23 -0.12 0.05 0.02 -0.04 1.22 1.13 3m8qB1 GLU 370 H -0.30 0.43 -0.31 -0.55 8.60 7.87 3m8qB1 GLU 370 HA -0.85 0.03 0.41 -0.75 4.29 3.12 3m8qB1 GLU 370 HB2 -0.28 0.15 0.17 -0.04 2.09 2.09 3m8qB1 GLU 370 HB3 -0.44 -0.04 -0.02 -0.04 1.99 1.46 3m8qB1 GLU 370 HG2 0.22 0.04 0.04 -0.04 2.34 2.60 3m8qB1 GLU 370 HG3 -0.08 0.00 0.03 -0.04 2.34 2.26 3m8qB1 ALA 371 H -0.67 0.46 -0.20 -0.55 8.40 7.44 3m8qB1 ALA 371 HA -0.78 0.01 0.37 -0.75 4.34 3.19 3m8qB1 ALA 371 HB3 -0.42 0.04 0.02 -0.04 1.41 1.01 3m8qB1 VAL 372 H -0.41 0.62 -0.09 -0.55 8.24 7.81 3m8qB1 VAL 372 HA -0.68 -0.01 0.24 -0.75 4.13 2.92 3m8qB1 VAL 372 HB -0.06 0.10 0.12 -0.04 2.12 2.24 3m8qB1 VAL 372 HG13 -0.40 -0.01 -0.14 -0.04 0.97 0.39 3m8qB1 VAL 372 HG23 -0.57 0.03 -0.05 -0.04 0.95 0.32 3m8qB1 GLN 373 H -0.66 0.55 -0.23 -0.55 8.47 7.59 3m8qB1 GLN 373 HA -0.18 -0.03 0.31 -0.75 4.36 3.71 3m8qB1 GLN 373 HB2 -2.02 0.17 0.15 -0.04 2.15 0.40 3m8qB1 GLN 373 HB3 -2.30 -0.05 0.02 -0.04 2.02 -0.36 3m8qB1 GLN 373 HG2 -1.72 -0.08 0.04 -0.04 2.40 0.60 3m8qB1 GLN 373 HG3 -1.47 0.12 0.09 -0.04 2.39 1.08 3m8qB1 GLN 373 HE21 -0.47 0.12 -0.11 -0.04 6.97 6.47 3m8qB1 GLN 373 HE22 -0.79 0.29 -0.33 -0.04 7.69 6.82 3m8qB1 LYS 374 H -0.62 0.57 -0.12 -0.55 8.42 7.69 3m8qB1 LYS 374 HA 0.19 -0.04 0.35 -0.75 4.32 4.07 3m8qB1 LYS 374 HB2 -0.04 0.01 0.15 -0.04 1.87 1.95 3m8qB1 LYS 374 HB3 -0.29 0.12 0.18 -0.04 1.79 1.76 3m8qB1 LYS 374 HG2 -0.09 -0.01 -0.21 -0.04 1.46 1.10 3m8qB1 LYS 374 HG3 0.14 -0.08 0.05 -0.04 1.46 1.53 3m8qB1 LYS 374 HD2 0.33 -0.06 0.03 -0.04 1.69 1.95 3m8qB1 LYS 374 HD3 0.08 0.02 -0.05 -0.04 1.68 1.68 3m8qB1 LYS 374 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 3m8qB1 LYS 374 HE3 0.09 -0.04 0.02 -0.04 2.99 3.02 3m8qB1 ILE 375 H -0.28 0.73 -0.09 -0.55 8.25 8.05 3m8qB1 ILE 375 HA -0.35 0.01 0.35 -0.75 4.18 3.43 3m8qB1 ILE 375 HB 0.11 0.08 -0.00 -0.04 1.89 2.03 3m8qB1 ILE 375 HG12 -1.91 -0.04 -0.16 -0.04 1.49 -0.66 3m8qB1 ILE 375 HG13 -0.65 0.04 -0.07 -0.04 1.21 0.49 3m8qB1 ILE 375 HG23 -0.19 -0.02 -0.19 -0.04 0.93 0.49 3m8qB1 ILE 375 HD13 -0.17 -0.03 -0.32 -0.04 0.88 0.32 3m8qB1 THR 376 H -0.00 0.64 -0.14 -0.55 8.28 8.23 3m8qB1 THR 376 HA -0.08 -0.00 0.40 -0.75 4.39 3.96 3m8qB1 THR 376 HB -0.25 0.07 0.07 -0.04 4.32 4.17 3m8qB1 THR 376 HG23 -0.66 -0.04 -0.08 -0.04 1.22 0.41 3m8qB1 THR 377 H 0.10 0.66 -0.10 -0.55 8.28 8.40 3m8qB1 THR 377 HA 0.23 -0.04 0.31 -0.75 4.39 4.13 3m8qB1 THR 377 HB 0.30 0.14 0.11 -0.04 4.32 4.83 3m8qB1 THR 377 HG23 0.47 -0.02 -0.10 -0.04 1.22 1.53 3m8qB1 GLU 378 H -0.12 0.47 -0.23 -0.55 8.60 8.18 3m8qB1 GLU 378 HA -0.11 0.01 0.41 -0.75 4.29 3.84 3m8qB1 GLU 378 HB2 -0.31 0.11 0.12 -0.04 2.09 1.98 3m8qB1 GLU 378 HB3 -0.53 -0.02 -0.03 -0.04 1.99 1.37 3m8qB1 GLU 378 HG2 -2.10 -0.05 -0.01 -0.04 2.34 0.14 3m8qB1 GLU 378 HG3 -0.50 0.20 0.05 -0.04 2.34 2.05 3m8qB1 SER 379 H -0.10 0.62 -0.06 -0.55 8.46 8.37 3m8qB1 SER 379 HA 0.07 -0.04 0.32 -0.75 4.49 4.09 3m8qB1 SER 379 HB2 0.03 0.01 0.08 -0.04 3.95 4.03 3m8qB1 SER 379 HB3 -0.10 0.08 0.21 -0.04 3.93 4.08 3m8qB1 ILE 380 H -0.21 0.51 -0.29 -0.55 8.25 7.71 3m8qB1 ILE 380 HA -0.42 -0.09 0.32 -0.75 4.18 3.25 3m8qB1 ILE 380 HB -0.30 0.14 0.04 -0.04 1.89 1.73 3m8qB1 ILE 380 HG12 -1.37 -0.07 -0.24 -0.04 1.49 -0.22 3m8qB1 ILE 380 HG13 -0.58 0.06 -0.23 -0.04 1.21 0.42 3m8qB1 ILE 380 HG23 -0.57 -0.01 -0.25 -0.04 0.93 0.06 3m8qB1 ILE 380 HD13 -0.66 -0.03 -0.25 -0.04 0.88 -0.10 3m8qB1 VAL 381 H -0.11 0.43 -0.14 -0.55 8.24 7.87 3m8qB1 VAL 381 HA -0.11 -0.02 0.29 -0.75 4.13 3.53 3m8qB1 VAL 381 HB 0.32 0.10 0.15 -0.04 2.12 2.65 3m8qB1 VAL 381 HG13 -0.11 -0.02 -0.24 -0.04 0.97 0.56 3m8qB1 VAL 381 HG23 0.14 0.01 -0.04 -0.04 0.95 1.01 3m8qB1 ILE 382 H -0.31 0.54 -0.14 -0.55 8.25 7.79 3m8qB1 ILE 382 HA -0.37 0.04 0.43 -0.75 4.18 3.52 3m8qB1 ILE 382 HB -1.93 -0.01 -0.01 -0.04 1.89 -0.10 3m8qB1 ILE 382 HG12 -0.17 0.00 -0.02 -0.04 1.49 1.26 3m8qB1 ILE 382 HG13 -0.08 0.01 0.02 -0.04 1.21 1.13 3m8qB1 ILE 382 HG23 -1.03 -0.01 -0.06 -0.04 0.93 -0.22 3m8qB1 ILE 382 HD13 -0.32 -0.02 -0.14 -0.04 0.88 0.36 3m8qB1 TRP 383 H -0.46 0.51 0.02 -0.55 7.97 7.49 3m8qB1 TRP 383 HA -0.66 0.23 1.02 -0.75 4.62 4.44 3m8qB1 TRP 383 HB2 -0.46 0.04 -0.02 -0.04 3.23 2.75 3m8qB1 TRP 383 HB3 -1.02 -0.03 -0.00 -0.04 3.23 2.13 3m8qB1 TRP 383 HD1 -1.00 0.02 -0.07 -0.04 7.22 6.12 3m8qB1 TRP 383 HE1 -0.15 -0.02 -0.08 -0.04 10.20 9.91 3m8qB1 TRP 383 HE3 -0.24 0.16 0.02 -0.04 7.59 7.50 3m8qB1 TRP 383 HZ2 -0.03 0.08 -0.16 -0.04 7.44 7.29 3m8qB1 TRP 383 HZ3 -0.13 -0.05 -0.10 -0.04 7.13 6.81 3m8qB1 TRP 383 HH2 -0.04 -0.04 -0.20 -0.04 7.19 6.87 3m8qB1 GLY 384 H -0.49 0.33 0.12 -0.55 8.43 7.83 3m8qB1 GLY 384 HA2 -0.18 0.08 0.31 -0.51 4.01 3.72 3m8qB1 GLY 384 HA3 -0.29 0.07 0.52 -0.51 4.01 3.79 3m8qB1 LYS 385 H -0.16 0.29 -0.08 -0.55 8.42 7.92 3m8qB1 LYS 385 HA -0.02 0.07 0.55 -0.75 4.32 4.17 3m8qB1 LYS 385 HB2 0.06 -0.01 -0.22 -0.04 1.87 1.66 3m8qB1 LYS 385 HB3 0.02 0.02 -0.11 -0.04 1.79 1.68 3m8qB1 LYS 385 HG2 0.16 0.02 0.08 -0.04 1.46 1.68 3m8qB1 LYS 385 HG3 0.15 0.10 -0.25 -0.04 1.46 1.43 3m8qB1 LYS 385 HD2 0.08 -0.08 -0.02 -0.04 1.69 1.64 3m8qB1 LYS 385 HD3 0.15 -0.02 -0.03 -0.04 1.68 1.74 3m8qB1 LYS 385 HE2 0.18 0.06 -0.06 -0.04 2.99 3.13 3m8qB1 LYS 385 HE3 0.14 -0.07 -0.09 -0.04 2.99 2.94 3m8qB1 THR 386 H -0.05 0.13 0.07 -0.55 8.28 7.88 3m8qB1 THR 386 HA -0.19 0.19 0.69 -0.75 4.39 4.32 3m8qB1 THR 386 HB -0.13 0.05 0.02 -0.04 4.32 4.21 3m8qB1 THR 386 HG23 -0.30 0.00 -0.15 -0.04 1.22 0.73 3m8qB1 PRO 387 HA -0.22 0.24 0.69 -0.51 4.44 4.64 3m8qB1 PRO 387 HB2 -0.60 0.03 -0.39 -0.04 2.28 1.28 3m8qB1 PRO 387 HB3 -0.33 -0.00 -0.30 -0.04 2.02 1.35 3m8qB1 PRO 387 HG2 -0.79 -0.01 -0.18 -0.04 2.03 1.01 3m8qB1 PRO 387 HG3 -0.23 0.07 -0.14 -0.04 2.03 1.70 3m8qB1 PRO 387 HD2 -0.03 0.03 0.10 -0.04 3.68 3.74 3m8qB1 PRO 387 HD3 -0.12 0.17 0.16 -0.04 3.65 3.81 3m8qB1 LYS 388 H -0.24 0.72 0.34 -0.55 8.42 8.69 3m8qB1 LYS 388 HA -0.08 0.17 0.70 -0.75 4.32 4.36 3m8qB1 LYS 388 HB2 -0.10 0.01 0.09 -0.04 1.87 1.82 3m8qB1 LYS 388 HB3 -0.15 -0.02 0.11 -0.04 1.79 1.69 3m8qB1 LYS 388 HG2 -0.07 0.06 -0.28 -0.04 1.46 1.13 3m8qB1 LYS 388 HG3 -0.07 -0.09 -0.17 -0.04 1.46 1.08 3m8qB1 LYS 388 HD2 -0.06 0.01 -0.08 -0.04 1.69 1.53 3m8qB1 LYS 388 HD3 -0.07 -0.01 -0.15 -0.04 1.68 1.41 3m8qB1 LYS 388 HE2 -0.05 -0.02 -0.28 -0.04 2.99 2.59 3m8qB1 LYS 388 HE3 -0.05 -0.01 -0.14 -0.04 2.99 2.76 3m8qB1 PHE 389 H 0.16 0.64 0.31 -0.55 8.34 8.90 3m8qB1 PHE 389 HA -0.13 0.24 0.86 -0.75 4.62 4.83 3m8qB1 PHE 389 HB2 -0.03 0.01 0.13 -0.04 3.15 3.21 3m8qB1 PHE 389 HB3 -0.19 -0.05 -0.15 -0.04 3.06 2.63 3m8qB1 PHE 389 HD2 -0.06 0.07 -0.12 -0.04 7.28 7.13 3m8qB1 PHE 389 HE2 -0.12 -0.01 -0.12 -0.04 7.38 7.09 3m8qB1 PHE 389 HZ -0.15 -0.02 -0.12 -0.04 7.32 6.99 3m8qB1 LYS 390 H -0.04 0.73 0.29 -0.55 8.42 8.85 3m8qB1 LYS 390 HA -0.09 0.10 0.71 -0.75 4.32 4.29 3m8qB1 LYS 390 HB2 -0.04 0.12 0.26 -0.04 1.87 2.17 3m8qB1 LYS 390 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.76 3m8qB1 LYS 390 HG2 -0.03 -0.03 -0.09 -0.04 1.46 1.28 3m8qB1 LYS 390 HG3 -0.06 0.04 -0.18 -0.04 1.46 1.22 3m8qB1 LYS 390 HD2 0.03 0.02 -0.11 -0.04 1.69 1.59 3m8qB1 LYS 390 HD3 0.04 -0.04 -0.06 -0.04 1.68 1.57 3m8qB1 LYS 390 HE2 0.02 -0.02 -0.09 -0.04 2.99 2.86 3m8qB1 LYS 390 HE3 0.03 0.03 -0.10 -0.04 2.99 2.92 3m8qB1 LEU 391 H -0.26 0.66 0.21 -0.55 8.37 8.44 3m8qB1 LEU 391 HA -0.15 0.19 0.70 -0.75 4.35 4.33 3m8qB1 LEU 391 HB2 -0.61 -0.01 0.10 -0.04 1.64 1.08 3m8qB1 LEU 391 HB3 -0.55 -0.04 -0.07 -0.04 1.64 0.94 3m8qB1 LEU 391 HG -0.49 0.06 -0.15 -0.04 1.64 1.02 3m8qB1 LEU 391 HD13 -2.01 -0.01 -0.11 -0.04 0.93 -1.24 3m8qB1 LEU 391 HD23 -0.53 0.01 -0.16 -0.04 0.89 0.17 3m8qB1 PRO 392 HA 0.06 0.35 0.66 -0.51 4.44 5.00 3m8qB1 PRO 392 HB2 0.11 -0.07 0.27 -0.04 2.28 2.56 3m8qB1 PRO 392 HB3 0.08 0.06 0.17 -0.04 2.02 2.29 3m8qB1 PRO 392 HG2 0.32 -0.06 0.06 -0.04 2.03 2.30 3m8qB1 PRO 392 HG3 0.21 0.24 0.00 -0.04 2.03 2.44 3m8qB1 PRO 392 HD2 -0.00 0.02 0.08 -0.04 3.68 3.74 3m8qB1 PRO 392 HD3 0.04 0.27 0.32 -0.04 3.65 4.24 3m8qB1 ILE 393 H 0.10 0.62 0.01 -0.55 8.25 8.43 3m8qB1 ILE 393 HA 0.10 0.05 0.58 -0.75 4.18 4.15 3m8qB1 ILE 393 HB 0.12 0.11 -0.36 -0.04 1.89 1.72 3m8qB1 ILE 393 HG12 0.16 0.05 -0.08 -0.04 1.49 1.58 3m8qB1 ILE 393 HG13 0.14 -0.04 0.08 -0.04 1.21 1.35 3m8qB1 ILE 393 HG23 0.04 -0.01 -0.29 -0.04 0.93 0.63 3m8qB1 ILE 393 HD13 0.34 0.00 -0.13 -0.04 0.88 1.05 3m8qB1 GLN 394 H 0.05 0.13 0.11 -0.55 8.47 8.22 3m8qB1 GLN 394 HA -0.04 0.13 0.54 -0.75 4.36 4.24 3m8qB1 GLN 394 HB2 0.03 0.10 0.13 -0.04 2.15 2.37 3m8qB1 GLN 394 HB3 0.03 -0.09 0.16 -0.04 2.02 2.08 3m8qB1 GLN 394 HG2 -0.02 -0.20 -0.06 -0.04 2.40 2.08 3m8qB1 GLN 394 HG3 0.01 0.10 0.07 -0.04 2.39 2.53 3m8qB1 GLN 394 HE21 0.07 0.08 0.00 -0.04 6.97 7.08 3m8qB1 GLN 394 HE22 0.05 -0.07 0.01 -0.04 7.69 7.64 3m8qB1 LYS 395 H -0.34 0.22 0.19 -0.55 8.42 7.94 3m8qB1 LYS 395 HA -2.30 0.11 0.32 -0.75 4.32 1.70 3m8qB1 LYS 395 HB2 -0.47 0.08 0.16 -0.04 1.87 1.60 3m8qB1 LYS 395 HB3 -0.20 -0.06 0.17 -0.04 1.79 1.65 3m8qB1 LYS 395 HG2 -0.10 -0.00 -0.22 -0.04 1.46 1.10 3m8qB1 LYS 395 HG3 -0.30 0.02 -0.03 -0.04 1.46 1.11 3m8qB1 LYS 395 HD2 0.19 0.03 0.04 -0.04 1.69 1.90 3m8qB1 LYS 395 HD3 0.09 -0.01 0.02 -0.04 1.68 1.74 3m8qB1 LYS 395 HE2 0.20 0.04 0.01 -0.04 2.99 3.19 3m8qB1 LYS 395 HE3 0.23 -0.01 -0.03 -0.04 2.99 3.14 3m8qB1 GLU 396 H -0.09 0.08 -0.17 -0.55 8.60 7.87 3m8qB1 GLU 396 HA 0.08 0.11 0.32 -0.75 4.29 4.05 3m8qB1 GLU 396 HB2 0.09 -0.06 0.06 -0.04 2.09 2.14 3m8qB1 GLU 396 HB3 0.20 0.07 -0.02 -0.04 1.99 2.21 3m8qB1 GLU 396 HG2 0.16 0.06 0.02 -0.04 2.34 2.54 3m8qB1 GLU 396 HG3 0.34 0.06 0.02 -0.04 2.34 2.72 3m8qB1 THR 397 H 0.05 0.10 -0.17 -0.55 8.28 7.71 3m8qB1 THR 397 HA 0.29 0.06 0.37 -0.75 4.39 4.36 3m8qB1 THR 397 HB 0.16 0.08 0.10 -0.04 4.32 4.61 3m8qB1 THR 397 HG23 0.23 0.00 -0.02 -0.04 1.22 1.39 3m8qB1 TRP 398 H 0.11 0.45 -0.18 -0.55 7.97 7.81 3m8qB1 TRP 398 HA 0.04 -0.02 0.39 -0.75 4.62 4.28 3m8qB1 TRP 398 HB2 -0.08 -0.05 -0.06 -0.04 3.23 3.00 3m8qB1 TRP 398 HB3 -0.36 0.15 0.04 -0.04 3.23 3.02 3m8qB1 TRP 398 HD1 -0.55 0.04 -0.20 -0.04 7.22 6.47 3m8qB1 TRP 398 HE1 -3.85 0.06 -0.12 -0.04 10.20 6.26 3m8qB1 TRP 398 HE3 -0.07 -0.07 -0.08 -0.04 7.59 7.33 3m8qB1 TRP 398 HZ2 -0.85 0.07 -0.08 -0.04 7.44 6.54 3m8qB1 TRP 398 HZ3 -0.15 -0.02 -0.13 -0.04 7.13 6.79 3m8qB1 TRP 398 HH2 -0.13 0.04 -0.18 -0.04 7.19 6.88 3m8qB1 GLU 399 H -0.19 0.66 0.01 -0.55 8.60 8.53 3m8qB1 GLU 399 HA -0.25 0.02 0.33 -0.75 4.29 3.63 3m8qB1 GLU 399 HB2 -1.04 0.02 0.09 -0.04 2.09 1.12 3m8qB1 GLU 399 HB3 -2.65 0.00 0.01 -0.04 1.99 -0.69 3m8qB1 GLU 399 HG2 -0.25 0.07 0.02 -0.04 2.34 2.14 3m8qB1 GLU 399 HG3 -0.61 -0.06 -0.05 -0.04 2.34 1.59 3m8qB1 THR 400 H -0.17 0.29 -0.41 -0.55 8.28 7.44 3m8qB1 THR 400 HA -0.08 0.09 0.53 -0.75 4.39 4.18 3m8qB1 THR 400 HB -0.31 0.10 0.16 -0.04 4.32 4.22 3m8qB1 THR 400 HG23 -0.94 -0.03 -0.06 -0.04 1.22 0.16 3m8qB1 TRP 401 H -0.04 0.36 0.01 -0.55 7.97 7.75 3m8qB1 TRP 401 HA -0.20 0.20 0.94 -0.75 4.62 4.80 3m8qB1 TRP 401 HB2 -0.00 0.03 0.06 -0.04 3.23 3.27 3m8qB1 TRP 401 HB3 0.09 -0.07 0.05 -0.04 3.23 3.27 3m8qB1 TRP 401 HD1 0.04 0.27 0.14 -0.04 7.22 7.63 3m8qB1 TRP 401 HE1 0.06 -0.04 0.00 -0.04 10.20 10.18 3m8qB1 TRP 401 HE3 -0.09 -0.00 0.02 -0.04 7.59 7.48 3m8qB1 TRP 401 HZ2 0.04 -0.02 -0.01 -0.04 7.44 7.41 3m8qB1 TRP 401 HZ3 -0.01 0.01 0.00 -0.04 7.13 7.09 3m8qB1 TRP 401 HH2 0.03 -0.01 -0.01 -0.04 7.19 7.16 3m8qB1 TRP 402 H -0.34 0.75 0.11 -0.55 7.97 7.94 3m8qB1 TRP 402 HA -0.60 -0.00 0.32 -0.75 4.62 3.58 3m8qB1 TRP 402 HB2 -1.27 -0.01 0.03 -0.04 3.23 1.94 3m8qB1 TRP 402 HB3 -2.60 0.03 0.08 -0.04 3.23 0.70 3m8qB1 TRP 402 HD1 -0.80 0.17 0.01 -0.04 7.22 6.55 3m8qB1 TRP 402 HE1 -0.59 0.05 -0.01 -0.04 10.20 9.60 3m8qB1 TRP 402 HE3 -0.84 -0.05 -0.19 -0.04 7.59 6.47 3m8qB1 TRP 402 HZ2 -1.23 -0.00 -0.11 -0.04 7.44 6.06 3m8qB1 TRP 402 HZ3 -2.06 0.06 -0.14 -0.04 7.13 4.95 3m8qB1 TRP 402 HH2 -0.55 0.02 -0.18 -0.04 7.19 6.44 3m8qB1 THR 403 H -1.28 0.19 -0.31 -0.55 8.28 6.33 3m8qB1 THR 403 HA -0.96 0.08 0.38 -0.75 4.39 3.14 3m8qB1 THR 403 HB -0.52 0.08 -0.01 -0.04 4.32 3.84 3m8qB1 THR 403 HG23 -1.94 -0.00 -0.05 -0.04 1.22 -0.81 3m8qB1 GLU 404 H -0.40 0.35 -0.28 -0.55 8.60 7.73 3m8qB1 GLU 404 HA -0.22 0.06 0.46 -0.75 4.29 3.84 3m8qB1 GLU 404 HB2 -0.25 0.01 0.17 -0.04 2.09 1.97 3m8qB1 GLU 404 HB3 -1.34 -0.01 -0.01 -0.04 1.99 0.58 3m8qB1 GLU 404 HG2 -0.06 -0.07 0.03 -0.04 2.34 2.19 3m8qB1 GLU 404 HG3 -0.23 0.04 0.09 -0.04 2.34 2.20 3m8qB1 TYR 405 H -0.16 0.16 -0.24 -0.55 8.29 7.50 3m8qB1 TYR 405 HA 0.02 0.21 0.83 -0.75 4.56 4.87 3m8qB1 TYR 405 HB2 0.00 0.00 -0.03 -0.04 3.06 2.99 3m8qB1 TYR 405 HB3 0.01 0.02 0.08 -0.04 2.98 3.06 3m8qB1 TYR 405 HD2 -0.00 0.09 -0.13 -0.04 7.15 7.08 3m8qB1 TYR 405 HE2 0.04 -0.04 -0.08 -0.04 6.85 6.72 3m8qB1 TRP 406 H 0.18 0.17 0.05 -0.55 7.97 7.82 3m8qB1 TRP 406 HA 0.02 -0.05 0.40 -0.75 4.62 4.23 3m8qB1 TRP 406 HB2 -0.03 0.15 0.07 -0.04 3.23 3.38 3m8qB1 TRP 406 HB3 -0.14 0.04 -0.02 -0.04 3.23 3.06 3m8qB1 TRP 406 HD1 0.05 0.17 -0.22 -0.04 7.22 7.17 3m8qB1 TRP 406 HE1 0.04 0.32 -0.11 -0.04 10.20 10.41 3m8qB1 TRP 406 HE3 0.24 0.01 0.00 -0.04 7.59 7.80 3m8qB1 TRP 406 HZ2 0.49 0.06 -0.04 -0.04 7.44 7.90 3m8qB1 TRP 406 HZ3 0.29 -0.05 -0.01 -0.04 7.13 7.31 3m8qB1 TRP 406 HH2 0.33 -0.02 -0.09 -0.04 7.19 7.38 3m8qB1 GLN 407 H -0.61 -0.12 0.21 -0.55 8.47 7.41 3m8qB1 GLN 407 HA 0.02 0.27 0.80 -0.75 4.36 4.69 3m8qB1 GLN 407 HB2 0.24 -0.08 0.03 -0.04 2.15 2.30 3m8qB1 GLN 407 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 3m8qB1 GLN 407 HG2 0.09 0.17 -0.41 -0.04 2.40 2.20 3m8qB1 GLN 407 HG3 0.15 -0.05 -0.03 -0.04 2.39 2.42 3m8qB1 GLN 407 HE21 -0.04 0.00 -0.06 -0.04 6.97 6.83 3m8qB1 GLN 407 HE22 0.01 0.17 -0.01 -0.04 7.69 7.83 3m8qB1 ALA 408 H -0.93 -0.12 0.13 -0.55 8.40 6.93 3m8qB1 ALA 408 HA -0.39 0.10 0.46 -0.75 4.34 3.75 3m8qB1 ALA 408 HB3 -1.43 -0.01 0.07 -0.04 1.41 0.00 3m8qB1 THR 409 H -0.52 0.07 0.12 -0.55 8.28 7.40 3m8qB1 THR 409 HA 0.05 0.18 0.51 -0.75 4.39 4.37 3m8qB1 THR 409 HB 0.05 -0.04 0.06 -0.04 4.32 4.35 3m8qB1 THR 409 HG23 -0.05 0.02 -0.02 -0.04 1.22 1.13 3m8qB1 TRP 410 H -0.71 -0.03 -0.09 -0.55 7.97 6.59 3m8qB1 TRP 410 HA 0.20 0.22 0.81 -0.75 4.62 5.09 3m8qB1 TRP 410 HB2 0.21 0.04 -0.08 -0.04 3.23 3.36 3m8qB1 TRP 410 HB3 0.16 0.01 -0.03 -0.04 3.23 3.34 3m8qB1 TRP 410 HD1 0.26 -0.01 -0.09 -0.04 7.22 7.34 3m8qB1 TRP 410 HE1 0.35 0.06 -0.10 -0.04 10.20 10.48 3m8qB1 TRP 410 HE3 0.46 0.04 -0.59 -0.04 7.59 7.46 3m8qB1 TRP 410 HZ2 0.25 0.05 -0.10 -0.04 7.44 7.59 3m8qB1 TRP 410 HZ3 0.08 -0.00 -0.11 -0.04 7.13 7.06 3m8qB1 TRP 410 HH2 -0.13 0.15 0.04 -0.04 7.19 7.22 3m8qB1 ILE 411 H 0.38 0.23 0.06 -0.55 8.25 8.37 3m8qB1 ILE 411 HA 0.34 0.18 0.64 -0.75 4.18 4.58 3m8qB1 ILE 411 HB -0.14 -0.11 0.02 -0.04 1.89 1.62 3m8qB1 ILE 411 HG12 -0.20 0.03 -0.18 -0.04 1.49 1.10 3m8qB1 ILE 411 HG13 0.20 -0.01 -0.89 -0.04 1.21 0.47 3m8qB1 ILE 411 HG23 -1.07 0.05 -0.10 -0.04 0.93 -0.22 3m8qB1 ILE 411 HD13 0.16 -0.02 -0.21 -0.04 0.88 0.77 3m8qB1 PRO 412 HA -0.02 0.08 0.57 -0.51 4.44 4.57 3m8qB1 PRO 412 HB2 0.32 0.29 0.04 -0.04 2.28 2.89 3m8qB1 PRO 412 HB3 0.19 -0.01 0.03 -0.04 2.02 2.19 3m8qB1 PRO 412 HG2 0.35 0.01 -0.13 -0.04 2.03 2.22 3m8qB1 PRO 412 HG3 0.36 0.04 -0.07 -0.04 2.03 2.32 3m8qB1 PRO 412 HD2 0.16 0.06 0.09 -0.04 3.68 3.95 3m8qB1 PRO 412 HD3 0.89 0.12 -0.02 -0.04 3.65 4.60 3m8qB1 GLU 413 H -0.08 0.17 0.08 -0.55 8.60 8.22 3m8qB1 GLU 413 HA -0.40 0.05 0.52 -0.75 4.29 3.71 3m8qB1 GLU 413 HB2 -0.09 -0.02 0.08 -0.04 2.09 2.02 3m8qB1 GLU 413 HB3 -0.12 0.01 0.05 -0.04 1.99 1.88 3m8qB1 GLU 413 HG2 -0.09 -0.03 0.03 -0.04 2.34 2.22 3m8qB1 GLU 413 HG3 -0.05 0.04 0.00 -0.04 2.34 2.29 3m8qB1 TRP 414 H -0.43 0.21 0.22 -0.55 7.97 7.42 3m8qB1 TRP 414 HA -0.20 0.16 0.76 -0.75 4.62 4.58 3m8qB1 TRP 414 HB2 -0.68 0.01 0.05 -0.04 3.23 2.57 3m8qB1 TRP 414 HB3 -0.30 0.06 -0.04 -0.04 3.23 2.91 3m8qB1 TRP 414 HD1 -0.41 -0.04 -0.15 -0.04 7.22 6.58 3m8qB1 TRP 414 HE1 -0.10 -0.03 -0.05 -0.04 10.20 9.98 3m8qB1 TRP 414 HE3 -0.24 0.01 -0.18 -0.04 7.59 7.14 3m8qB1 TRP 414 HZ2 -1.51 -0.02 -0.08 -0.04 7.44 5.80 3m8qB1 TRP 414 HZ3 -0.46 -0.00 -0.06 -0.04 7.13 6.56 3m8qB1 TRP 414 HH2 -2.68 -0.00 -0.08 -0.04 7.19 4.38 3m8qB1 GLU 415 H -0.18 0.80 0.39 -0.55 8.60 9.06 3m8qB1 GLU 415 HA -0.19 0.07 0.71 -0.75 4.29 4.12 3m8qB1 GLU 415 HB2 -0.03 -0.01 0.09 -0.04 2.09 2.10 3m8qB1 GLU 415 HB3 -0.05 0.03 -0.06 -0.04 1.99 1.87 3m8qB1 GLU 415 HG2 -0.09 0.17 -0.03 -0.04 2.34 2.35 3m8qB1 GLU 415 HG3 -0.07 -0.05 -0.22 -0.04 2.34 1.96 3m8qB1 PHE 416 H 0.04 0.15 0.18 -0.55 8.34 8.15 3m8qB1 PHE 416 HA -0.10 0.21 1.04 -0.75 4.62 5.02 3m8qB1 PHE 416 HB2 -0.01 -0.09 0.22 -0.04 3.15 3.24 3m8qB1 PHE 416 HB3 -0.04 0.24 0.20 -0.04 3.06 3.42 3m8qB1 PHE 416 HD2 -0.12 0.08 -0.01 -0.04 7.28 7.19 3m8qB1 PHE 416 HE2 -0.47 0.02 -0.10 -0.04 7.38 6.79 3m8qB1 PHE 416 HZ -0.36 0.04 -0.09 -0.04 7.32 6.86 3m8qB1 VAL 417 H 0.04 0.68 0.28 -0.55 8.24 8.70 3m8qB1 VAL 417 HA 0.06 0.11 0.82 -0.75 4.13 4.37 3m8qB1 VAL 417 HB 0.00 -0.04 -0.25 -0.04 2.12 1.79 3m8qB1 VAL 417 HG13 0.02 -0.00 -0.49 -0.04 0.97 0.46 3m8qB1 VAL 417 HG23 0.04 0.02 -0.06 -0.04 0.95 0.92 3m8qB1 ASN 418 H 0.05 0.20 0.06 -0.55 8.53 8.29 3m8qB1 ASN 418 HA 0.04 0.09 0.72 -0.75 4.76 4.86 3m8qB1 ASN 418 HB2 0.04 -0.01 0.14 -0.04 2.88 3.01 3m8qB1 ASN 418 HB3 0.03 0.05 -0.01 -0.04 2.79 2.81 3m8qB1 ASN 418 HD21 0.04 -0.01 -0.03 -0.04 7.03 6.98 3m8qB1 ASN 418 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 3m8qB1 THR 419 H 0.03 0.14 0.02 -0.55 8.28 7.92 3m8qB1 THR 419 HA 0.04 0.12 0.44 -0.75 4.39 4.23 3m8qB1 THR 419 HB 0.01 -0.06 0.13 -0.04 4.32 4.36 3m8qB1 THR 419 HG23 -0.00 -0.00 -0.14 -0.04 1.22 1.03 3m8qB1 PRO 420 HA -0.03 0.13 0.48 -0.51 4.44 4.51 3m8qB1 PRO 420 HB2 -0.04 -0.18 0.10 -0.04 2.28 2.12 3m8qB1 PRO 420 HB3 0.00 0.05 0.13 -0.04 2.02 2.16 3m8qB1 PRO 420 HG2 0.13 0.04 0.09 -0.04 2.03 2.25 3m8qB1 PRO 420 HG3 0.07 0.10 0.11 -0.04 2.03 2.27 3m8qB1 PRO 420 HD2 0.06 0.04 0.16 -0.04 3.68 3.90 3m8qB1 PRO 420 HD3 0.06 0.22 0.25 -0.04 3.65 4.14 3m8qB1 PRO 421 HA -0.13 0.12 0.40 -0.51 4.44 4.32 3m8qB1 PRO 421 HB2 -0.15 0.03 -0.02 -0.04 2.28 2.10 3m8qB1 PRO 421 HB3 -0.09 0.05 0.12 -0.04 2.02 2.05 3m8qB1 PRO 421 HG2 -0.13 -0.02 0.08 -0.04 2.03 1.92 3m8qB1 PRO 421 HG3 -0.07 0.05 0.08 -0.04 2.03 2.05 3m8qB1 PRO 421 HD2 -0.06 0.06 0.24 -0.04 3.68 3.87 3m8qB1 PRO 421 HD3 -0.05 0.21 0.20 -0.04 3.65 3.96 3m8qB1 LEU 422 H -0.35 0.08 -0.29 -0.55 8.37 7.26 3m8qB1 LEU 422 HA -0.73 0.12 0.48 -0.75 4.35 3.47 3m8qB1 LEU 422 HB2 -0.96 -0.01 0.03 -0.04 1.64 0.66 3m8qB1 LEU 422 HB3 -2.42 0.06 -0.06 -0.04 1.64 -0.81 3m8qB1 LEU 422 HG -0.32 -0.06 -0.02 -0.04 1.64 1.20 3m8qB1 LEU 422 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 3m8qB1 LEU 422 HD23 -0.28 0.02 -0.04 -0.04 0.89 0.55 3m8qB1 VAL 423 H -0.44 0.14 -0.15 -0.55 8.24 7.24 3m8qB1 VAL 423 HA -0.33 0.06 0.26 -0.75 4.13 3.37 3m8qB1 VAL 423 HB 0.27 0.05 0.01 -0.04 2.12 2.41 3m8qB1 VAL 423 HG13 0.28 -0.01 -0.00 -0.04 0.97 1.20 3m8qB1 VAL 423 HG23 0.06 0.06 -0.08 -0.04 0.95 0.95 3m8qB1 LYS 424 H -0.21 0.21 -0.51 -0.55 8.42 7.36 3m8qB1 LYS 424 HA -0.00 0.04 0.31 -0.75 4.32 3.92 3m8qB1 LYS 424 HB2 -0.09 -0.04 -0.02 -0.04 1.87 1.68 3m8qB1 LYS 424 HB3 -0.14 0.11 0.03 -0.04 1.79 1.74 3m8qB1 LYS 424 HG2 -0.07 -0.02 -0.14 -0.04 1.46 1.19 3m8qB1 LYS 424 HG3 -0.09 0.04 -0.09 -0.04 1.46 1.28 3m8qB1 LYS 424 HD2 -0.11 0.01 -0.17 -0.04 1.69 1.38 3m8qB1 LYS 424 HD3 -0.10 0.04 -0.10 -0.04 1.68 1.49 3m8qB1 LYS 424 HE2 -0.10 -0.06 -0.00 -0.04 2.99 2.79 3m8qB1 LYS 424 HE3 -0.10 -0.06 -0.03 -0.04 2.99 2.76 3m8qB1 LEU 425 H -0.33 0.22 -0.13 -0.55 8.37 7.59 3m8qB1 LEU 425 HA -0.11 0.17 0.36 -0.75 4.35 4.03 3m8qB1 LEU 425 HB2 -0.27 -0.00 0.15 -0.04 1.64 1.48 3m8qB1 LEU 425 HB3 -0.44 0.04 0.09 -0.04 1.64 1.28 3m8qB1 LEU 425 HG -0.05 0.04 0.02 -0.04 1.64 1.60 3m8qB1 LEU 425 HD13 -0.08 0.00 0.01 -0.04 0.93 0.81 3m8qB1 LEU 425 HD23 -0.08 -0.03 -0.02 -0.04 0.89 0.72 3m8qB1 TRP 426 H -0.42 0.38 -0.17 -0.55 7.97 7.22 3m8qB1 TRP 426 HA -0.27 0.04 0.44 -0.75 4.62 4.08 3m8qB1 TRP 426 HB2 -1.21 0.04 -0.02 -0.04 3.23 2.00 3m8qB1 TRP 426 HB3 -1.64 0.02 0.01 -0.04 3.23 1.58 3m8qB1 TRP 426 HD1 -0.17 0.03 -0.10 -0.04 7.22 6.94 3m8qB1 TRP 426 HE1 -0.08 -0.07 -0.24 -0.04 10.20 9.77 3m8qB1 TRP 426 HE3 -1.47 0.05 -0.13 -0.04 7.59 5.99 3m8qB1 TRP 426 HZ2 -0.05 -0.03 -0.08 -0.04 7.44 7.25 3m8qB1 TRP 426 HZ3 -0.26 -0.00 -0.08 -0.04 7.13 6.75 3m8qB1 TRP 426 HH2 -0.05 -0.02 -0.06 -0.04 7.19 7.02 3m8qB1 TYR 427 H 0.02 0.30 -0.46 -0.55 8.29 7.60 3m8qB1 TYR 427 HA 0.13 0.16 0.71 -0.75 4.56 4.81 3m8qB1 TYR 427 HB2 0.03 0.10 0.08 -0.04 3.06 3.24 3m8qB1 TYR 427 HB3 0.08 -0.05 0.16 -0.04 2.98 3.12 3m8qB1 TYR 427 HD2 0.15 0.12 -0.03 -0.04 7.15 7.35 3m8qB1 TYR 427 HE2 0.43 -0.03 -0.06 -0.04 6.85 7.16 3m8qB1 GLN 428 H 0.08 0.29 -0.60 -0.55 8.47 7.70 3m8qB1 GLN 428 HA 0.05 0.05 0.13 -0.75 4.36 3.83 3m8qB1 GLN 428 HB2 0.07 -0.03 -0.04 -0.04 2.15 2.11 3m8qB1 GLN 428 HB3 0.09 0.27 0.12 -0.04 2.02 2.45 3m8qB1 GLN 428 HG2 0.03 0.01 0.04 -0.04 2.40 2.44 3m8qB1 GLN 428 HG3 0.02 -0.04 0.04 -0.04 2.39 2.36 3m8qB1 GLN 428 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 3m8qB1 GLN 428 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64