============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. PHE 5 1.000 41.585 15.306 34.024 -99.200 -91.000 TYR 6 0.840 46.853 20.053 29.412 -99.200 -91.000 TYR 12 0.840 48.495 29.505 40.980 -99.200 -91.000 TYR 13 0.840 53.343 39.153 40.726 -99.200 -91.000 HIS 19 0.900 46.474 33.830 47.403 -99.200 -91.000 HIS 22 0.900 48.253 32.023 44.271 -99.200 -91.000 TYR 24 0.840 38.822 25.339 46.264 -99.200 -91.000 PHE 31 1.000 39.145 14.436 44.162 -99.200 -91.000 TRP 35 1.040 38.255 10.214 39.794 -99.200 -91.000 TRP6 35 1.020 37.168 9.267 41.664 -99.200 -91.000 HIS 36 0.900 39.807 12.337 35.497 -99.200 -91.000 TYR 41 0.840 39.999 8.992 32.290 -99.200 -91.000 PHE 44 1.000 51.851 17.415 31.079 -99.200 -91.000 PHE 45 1.000 48.259 19.194 38.916 -99.200 -91.000 HIS 52 0.900 59.197 36.850 31.059 -99.200 -91.000 TYR 57 0.840 64.215 45.418 35.231 -99.200 -91.000 PHE 70 1.000 62.876 38.975 43.028 -99.200 -91.000 PHE 78 1.000 53.489 30.510 43.640 -99.200 -91.000 TRP 82 1.040 52.564 24.293 43.497 -99.200 -91.000 TRP6 82 1.020 50.972 25.526 44.739 -99.200 -91.000 TYR 89 0.840 54.626 20.123 40.186 -99.200 -91.000 PHE 92 1.000 56.602 25.438 39.310 -99.200 -91.000 HIS 100 0.900 55.579 30.701 27.989 -99.200 -91.000 TYR 112 0.840 53.663 41.562 12.222 -99.200 -91.000 TYR 118 0.840 45.347 47.503 15.578 -99.200 -91.000 TYR 119 0.840 53.148 51.514 17.368 -99.200 -91.000 TYR 122 0.840 45.484 50.898 27.074 -99.200 -91.000 TYR 126 0.840 52.038 55.344 32.307 -99.200 -91.000 PHE 133 1.000 48.598 53.229 29.850 -99.200 -91.000 TYR 134 0.840 47.608 51.014 38.641 -99.200 -91.000 HIS 147 0.900 54.289 53.924 43.195 -99.200 -91.000 TYR 159 0.840 53.986 46.484 17.455 -99.200 -91.000 PHE 160 1.000 46.191 48.657 20.936 -99.200 -91.000 PHE 161 1.000 43.985 38.616 18.840 -99.200 -91.000 TYR 166 0.840 39.687 36.230 15.374 -99.200 -91.000 TRP 169 1.040 34.656 31.078 16.501 -99.200 -91.000 TRP6 169 1.020 36.034 31.260 18.414 -99.200 -91.000 TYR 173 0.840 33.594 26.689 20.515 -99.200 -91.000 TYR 186 0.840 31.349 31.194 38.189 -99.200 -91.000 TRP 212 1.040 61.538 39.955 34.173 -99.200 -91.000 TRP6 212 1.020 63.434 38.751 33.439 -99.200 -91.000 TRP 218 1.040 55.819 42.715 15.225 -99.200 -91.000 TRP6 218 1.020 54.679 40.842 16.112 -99.200 -91.000 HIS 222 0.900 56.273 48.185 21.542 -99.200 -91.000 TYR 225 0.840 52.326 44.743 30.607 -99.200 -91.000 TRP 227 1.040 46.185 40.594 28.143 -99.200 -91.000 TRP6 227 1.020 45.177 39.656 30.067 -99.200 -91.000 PHE 228 1.000 48.551 37.064 21.437 -99.200 -91.000 TYR 234 0.840 46.376 27.855 30.664 -99.200 -91.000 TYR 240 0.840 51.164 25.372 18.762 -99.200 -91.000 TYR 246 0.840 48.897 21.163 20.046 -99.200 -91.000 PHE 249 1.000 48.766 14.319 27.976 -99.200 -91.000 TRP 250 1.040 44.768 22.422 22.577 -99.200 -91.000 TRP6 250 1.020 44.765 23.720 24.557 -99.200 -91.000 HIS 252 0.900 41.563 14.174 25.116 -99.200 -91.000 TRP 254 1.040 38.343 18.623 31.514 -99.200 -91.000 TRP6 254 1.020 37.144 17.875 33.411 -99.200 -91.000 HIS 255 0.900 42.921 25.870 29.892 -99.200 -91.000 HIS 265 0.900 42.425 31.788 32.176 -99.200 -91.000 PHE 268 1.000 40.793 39.862 27.573 -99.200 -91.000 TRP 269 1.040 43.167 30.056 26.652 -99.200 -91.000 TRP6 269 1.020 45.194 30.147 25.430 -99.200 -91.000 TYR 281 0.840 38.798 27.121 27.042 -99.200 -91.000 HIS 283 0.900 34.004 20.427 29.852 -99.200 -91.000 PHE 289 1.000 36.961 36.015 44.498 -99.200 -91.000 PHE 309 1.000 51.131 27.476 51.960 -99.200 -91.000 TYR 315 0.840 43.844 21.410 62.769 -99.200 -91.000 TYR 322 0.840 37.326 14.734 54.525 -99.200 -91.000 TYR 323 0.840 37.763 23.245 55.835 -99.200 -91.000 TYR 330 0.840 36.272 24.488 40.899 -99.200 -91.000 TYR 345 0.840 42.480 15.736 62.652 -99.200 -91.000 PHE 365 1.000 47.634 -7.191 66.033 -99.200 -91.000 PHE 367 1.000 37.185 -10.488 69.304 -99.200 -91.000 PHE 400 1.000 36.168 18.577 42.399 -99.200 -91.000 HIS 401 0.900 29.857 19.754 46.617 -99.200 -91.000 TYR 410 0.840 31.181 1.041 51.829 -99.200 -91.000 TYR 417 0.840 28.406 -5.442 58.980 -99.200 -91.000 TRP 424 1.040 32.009 -6.427 71.689 -99.200 -91.000 TRP6 424 1.020 31.959 -4.850 69.929 -99.200 -91.000 PHE 427 1.000 36.490 -15.269 69.048 -99.200 -91.000 TYR 439 0.840 37.325 -10.518 53.509 -99.200 -91.000 TRP 481 1.040 32.829 -8.207 49.284 -99.200 -91.000 TRP6 481 1.020 32.643 -6.360 50.746 -99.200 -91.000 PHE 497 1.000 43.181 10.814 59.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a8hA1 MET 1 HA -0.04 0.00 0.14 -0.75 4.52 3.87 1a8hA1 MET 1 HB2 -0.02 -0.01 -0.01 -0.04 2.15 2.07 1a8hA1 MET 1 HB3 -0.03 -0.03 0.03 -0.04 2.03 1.96 1a8hA1 MET 1 HG2 -0.04 -0.02 0.02 -0.04 2.63 2.55 1a8hA1 MET 1 HG3 -0.04 0.01 -0.15 -0.04 2.56 2.34 1a8hA1 MET 1 HE3 -0.03 -0.00 -0.01 -0.04 2.10 2.02 1a8hA1 GLU 2 H -0.07 0.12 -0.01 -0.55 8.60 8.10 1a8hA1 GLU 2 HA -0.03 0.21 0.93 -0.75 4.29 4.65 1a8hA1 GLU 2 HB2 -0.09 -0.13 0.19 -0.04 2.09 2.02 1a8hA1 GLU 2 HB3 -0.05 -0.00 0.05 -0.04 1.99 1.95 1a8hA1 GLU 2 HG2 -0.04 -0.03 -0.13 -0.04 2.34 2.10 1a8hA1 GLU 2 HG3 -0.04 -0.03 -0.03 -0.04 2.34 2.20 1a8hA1 LYS 3 H -0.16 0.10 0.14 -0.55 8.42 7.95 1a8hA1 LYS 3 HA -0.32 0.10 0.56 -0.75 4.32 3.91 1a8hA1 LYS 3 HB2 -0.34 0.06 0.29 -0.04 1.87 1.84 1a8hA1 LYS 3 HB3 -1.19 -0.00 0.02 -0.04 1.79 0.57 1a8hA1 LYS 3 HG2 -0.44 -0.01 -0.00 -0.04 1.46 0.96 1a8hA1 LYS 3 HG3 -0.29 -0.06 0.07 -0.04 1.46 1.14 1a8hA1 LYS 3 HD2 -0.59 0.18 -0.14 -0.04 1.69 1.10 1a8hA1 LYS 3 HD3 -1.24 -0.03 -0.06 -0.04 1.68 0.31 1a8hA1 LYS 3 HE2 -0.14 -0.05 -0.00 -0.04 2.99 2.76 1a8hA1 LYS 3 HE3 -0.18 -0.08 0.01 -0.04 2.99 2.70 1a8hA1 VAL 4 H -0.14 0.34 0.26 -0.55 8.24 8.15 1a8hA1 VAL 4 HA 0.07 0.27 1.04 -0.75 4.13 4.75 1a8hA1 VAL 4 HB -1.08 0.03 0.02 -0.04 2.12 1.05 1a8hA1 VAL 4 HG13 -0.09 0.05 -0.24 -0.04 0.97 0.64 1a8hA1 VAL 4 HG23 -0.17 -0.01 -0.34 -0.04 0.95 0.39 1a8hA1 PHE 5 H 0.35 0.67 0.24 -0.55 8.34 9.04 1a8hA1 PHE 5 HA -0.18 0.22 0.91 -0.75 4.62 4.82 1a8hA1 PHE 5 HB2 -0.35 0.01 -0.23 -0.04 3.15 2.53 1a8hA1 PHE 5 HB3 -0.10 -0.08 -0.06 -0.04 3.06 2.78 1a8hA1 PHE 5 HD2 -0.69 -0.01 -0.10 -0.04 7.28 6.43 1a8hA1 PHE 5 HE2 -1.51 -0.03 -0.15 -0.04 7.38 5.65 1a8hA1 PHE 5 HZ -0.53 -0.05 -0.08 -0.04 7.32 6.61 1a8hA1 TYR 6 H -0.66 0.40 0.14 -0.55 8.29 7.62 1a8hA1 TYR 6 HA -0.12 0.25 1.03 -0.75 4.56 4.97 1a8hA1 TYR 6 HB2 0.28 0.00 -0.13 -0.04 3.06 3.17 1a8hA1 TYR 6 HB3 -0.02 0.06 -0.13 -0.04 2.98 2.84 1a8hA1 TYR 6 HD2 0.13 0.18 -0.07 -0.04 7.15 7.36 1a8hA1 TYR 6 HE2 0.61 -0.04 -0.16 -0.04 6.85 7.22 1a8hA1 VAL 7 H -0.03 0.65 0.45 -0.55 8.24 8.76 1a8hA1 VAL 7 HA -0.36 0.37 1.15 -0.75 4.13 4.54 1a8hA1 VAL 7 HB -0.42 0.01 -0.10 -0.04 2.12 1.57 1a8hA1 VAL 7 HG13 -0.10 0.01 0.00 -0.04 0.97 0.84 1a8hA1 VAL 7 HG23 -0.01 0.02 0.07 -0.04 0.95 0.99 1a8hA1 THR 8 H -0.17 0.56 0.46 -0.55 8.28 8.57 1a8hA1 THR 8 HA 0.08 0.22 1.09 -0.75 4.39 5.02 1a8hA1 THR 8 HB 0.21 -0.02 0.07 -0.04 4.32 4.53 1a8hA1 THR 8 HG23 -0.38 0.04 -0.19 -0.04 1.22 0.64 1a8hA1 THR 9 H 0.06 0.37 0.33 -0.55 8.28 8.49 1a8hA1 THR 9 HA 0.01 0.21 0.92 -0.75 4.39 4.77 1a8hA1 THR 9 HB 0.06 -0.06 0.12 -0.04 4.32 4.39 1a8hA1 THR 9 HG23 0.16 0.05 0.00 -0.04 1.22 1.39 1a8hA1 PRO 10 HA -0.00 0.08 0.44 -0.51 4.44 4.45 1a8hA1 PRO 10 HB2 -0.18 -0.05 -0.11 -0.04 2.28 1.90 1a8hA1 PRO 10 HB3 -0.03 -0.00 0.09 -0.04 2.02 2.03 1a8hA1 PRO 10 HG2 0.12 -0.11 0.10 -0.04 2.03 2.10 1a8hA1 PRO 10 HG3 -0.07 0.15 0.23 -0.04 2.03 2.29 1a8hA1 PRO 10 HD2 0.04 0.00 0.18 -0.04 3.68 3.86 1a8hA1 PRO 10 HD3 0.02 0.38 0.27 -0.04 3.65 4.28 1a8hA1 ILE 11 H -0.26 0.13 0.07 -0.55 8.25 7.64 1a8hA1 ILE 11 HA -0.51 0.17 0.53 -0.75 4.18 3.62 1a8hA1 ILE 11 HB -0.39 0.08 -0.06 -0.04 1.89 1.48 1a8hA1 ILE 11 HG12 -0.32 -0.17 -0.83 -0.04 1.49 0.13 1a8hA1 ILE 11 HG13 -0.41 -0.05 -0.64 -0.04 1.21 0.07 1a8hA1 ILE 11 HG23 -0.28 -0.02 -0.01 -0.04 0.93 0.58 1a8hA1 ILE 11 HD13 -0.38 0.02 -0.17 -0.04 0.88 0.31 1a8hA1 TYR 12 H -0.59 0.53 0.22 -0.55 8.29 7.89 1a8hA1 TYR 12 HA -0.14 0.06 0.65 -0.75 4.56 4.37 1a8hA1 TYR 12 HB2 -0.93 0.05 0.10 -0.04 3.06 2.24 1a8hA1 TYR 12 HB3 -0.42 0.01 0.03 -0.04 2.98 2.55 1a8hA1 TYR 12 HD2 -0.16 -0.02 -0.00 -0.04 7.15 6.92 1a8hA1 TYR 12 HE2 0.18 -0.02 0.02 -0.04 6.85 6.99 1a8hA1 TYR 13 H 0.27 0.12 0.16 -0.55 8.29 8.28 1a8hA1 TYR 13 HA -0.01 0.06 0.50 -0.75 4.56 4.36 1a8hA1 TYR 13 HB2 0.08 0.02 0.13 -0.04 3.06 3.24 1a8hA1 TYR 13 HB3 0.18 0.00 0.12 -0.04 2.98 3.24 1a8hA1 TYR 13 HD2 0.10 0.04 -0.06 -0.04 7.15 7.18 1a8hA1 TYR 13 HE2 0.10 0.05 -0.11 -0.04 6.85 6.85 1a8hA1 VAL 14 H -0.09 0.58 0.36 -0.55 8.24 8.53 1a8hA1 VAL 14 HA -0.04 0.12 0.36 -0.75 4.13 3.81 1a8hA1 VAL 14 HB -0.06 -0.01 -0.12 -0.04 2.12 1.90 1a8hA1 VAL 14 HG13 -0.06 -0.02 -0.12 -0.04 0.97 0.74 1a8hA1 VAL 14 HG23 -0.03 0.10 0.23 -0.04 0.95 1.20 1a8hA1 ASN 15 H -0.81 0.06 -0.13 -0.55 8.53 7.11 1a8hA1 ASN 15 HA -0.12 0.15 0.42 -0.75 4.76 4.46 1a8hA1 ASN 15 HB2 -0.13 -0.07 0.05 -0.04 2.88 2.69 1a8hA1 ASN 15 HB3 -0.13 -0.01 0.06 -0.04 2.79 2.67 1a8hA1 ASN 15 HD21 0.27 0.04 -0.01 -0.04 7.03 7.29 1a8hA1 ASN 15 HD22 0.18 -0.03 -0.02 -0.04 7.74 7.82 1a8hA1 ALA 16 H -0.01 0.51 -0.95 -0.55 8.40 7.40 1a8hA1 ALA 16 HA 0.12 0.09 0.87 -0.75 4.34 4.67 1a8hA1 ALA 16 HB3 0.41 0.02 -0.07 -0.04 1.41 1.73 1a8hA1 GLU 17 H 0.03 0.10 0.04 -0.55 8.60 8.22 1a8hA1 GLU 17 HA -0.22 0.12 0.40 -0.75 4.29 3.84 1a8hA1 GLU 17 HB2 -0.06 0.01 0.09 -0.04 2.09 2.09 1a8hA1 GLU 17 HB3 -0.01 -0.08 0.09 -0.04 1.99 1.95 1a8hA1 GLU 17 HG2 -0.07 -0.04 -0.08 -0.04 2.34 2.10 1a8hA1 GLU 17 HG3 -0.22 0.11 -0.00 -0.04 2.34 2.18 1a8hA1 PRO 18 HA -0.17 -0.04 0.43 -0.51 4.44 4.15 1a8hA1 PRO 18 HB2 -0.36 -0.03 0.06 -0.04 2.28 1.91 1a8hA1 PRO 18 HB3 -0.42 0.01 0.07 -0.04 2.02 1.64 1a8hA1 PRO 18 HG2 -0.88 0.15 -0.01 -0.04 2.03 1.25 1a8hA1 PRO 18 HG3 -2.01 0.04 0.03 -0.04 2.03 0.05 1a8hA1 PRO 18 HD2 -0.51 0.04 0.18 -0.04 3.68 3.35 1a8hA1 PRO 18 HD3 -0.72 0.27 0.22 -0.04 3.65 3.37 1a8hA1 HIS 19 H -0.51 0.05 0.25 -0.55 8.41 7.66 1a8hA1 HIS 19 HA 0.16 0.25 0.95 -0.75 4.63 5.23 1a8hA1 HIS 19 HB2 -0.02 -0.10 0.22 -0.04 3.26 3.32 1a8hA1 HIS 19 HB3 -0.04 0.21 -0.02 -0.04 3.20 3.31 1a8hA1 HIS 19 HD2 -0.12 0.18 -0.02 -0.04 6.97 6.97 1a8hA1 HIS 19 HE1 -0.15 0.04 -0.01 -0.04 7.75 7.58 1a8hA1 LEU 20 H 0.17 0.26 0.25 -0.55 8.37 8.50 1a8hA1 LEU 20 HA 0.07 0.07 0.43 -0.75 4.35 4.16 1a8hA1 LEU 20 HB2 0.06 0.12 0.29 -0.04 1.64 2.07 1a8hA1 LEU 20 HB3 0.07 0.03 0.07 -0.04 1.64 1.77 1a8hA1 LEU 20 HG 0.03 0.03 0.00 -0.04 1.64 1.66 1a8hA1 LEU 20 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1a8hA1 LEU 20 HD23 0.07 -0.01 0.06 -0.04 0.89 0.96 1a8hA1 GLY 21 H 0.51 0.08 -0.16 -0.55 8.43 8.30 1a8hA1 GLY 21 HA2 0.23 0.12 0.47 -0.51 4.01 4.33 1a8hA1 GLY 21 HA3 0.33 0.04 0.30 -0.51 4.01 4.17 1a8hA1 HIS 22 H -0.14 0.14 -0.14 -0.55 8.41 7.74 1a8hA1 HIS 22 HA -0.15 0.09 0.50 -0.75 4.63 4.32 1a8hA1 HIS 22 HB2 -0.02 0.04 0.18 -0.04 3.26 3.42 1a8hA1 HIS 22 HB3 -0.05 0.07 0.04 -0.04 3.20 3.22 1a8hA1 HIS 22 HD2 -0.14 0.00 -0.16 -0.04 6.97 6.63 1a8hA1 HIS 22 HE1 0.14 0.07 -0.05 -0.04 7.75 7.87 1a8hA1 ALA 23 H 0.23 0.43 -0.07 -0.55 8.40 8.44 1a8hA1 ALA 23 HA 0.30 0.06 0.34 -0.75 4.34 4.28 1a8hA1 ALA 23 HB3 0.09 0.01 0.02 -0.04 1.41 1.49 1a8hA1 TYR 24 H 0.26 0.65 -0.04 -0.55 8.29 8.60 1a8hA1 TYR 24 HA 0.02 0.06 0.37 -0.75 4.56 4.26 1a8hA1 TYR 24 HB2 0.04 -0.00 0.12 -0.04 3.06 3.18 1a8hA1 TYR 24 HB3 0.09 -0.01 0.17 -0.04 2.98 3.19 1a8hA1 TYR 24 HD2 0.03 -0.04 -0.04 -0.04 7.15 7.06 1a8hA1 TYR 24 HE2 -0.01 0.12 -0.00 -0.04 6.85 6.91 1a8hA1 THR 25 H 0.26 0.36 -0.07 -0.55 8.28 8.28 1a8hA1 THR 25 HA -0.01 0.05 0.37 -0.75 4.39 4.05 1a8hA1 THR 25 HB 0.27 0.04 0.12 -0.04 4.32 4.71 1a8hA1 THR 25 HG23 0.13 0.00 -0.08 -0.04 1.22 1.23 1a8hA1 THR 26 H 0.03 0.46 -0.27 -0.55 8.28 7.96 1a8hA1 THR 26 HA -0.06 0.03 0.47 -0.75 4.39 4.08 1a8hA1 THR 26 HB -0.44 0.08 0.10 -0.04 4.32 4.03 1a8hA1 THR 26 HG23 -0.86 -0.02 -0.05 -0.04 1.22 0.24 1a8hA1 VAL 27 H -0.10 0.64 -0.05 -0.55 8.24 8.18 1a8hA1 VAL 27 HA -0.07 0.05 0.47 -0.75 4.13 3.82 1a8hA1 VAL 27 HB -0.13 0.08 0.17 -0.04 2.12 2.20 1a8hA1 VAL 27 HG13 -0.08 0.00 -0.06 -0.04 0.97 0.79 1a8hA1 VAL 27 HG23 0.02 0.04 0.02 -0.04 0.95 1.00 1a8hA1 VAL 28 H -0.31 0.53 -0.17 -0.55 8.24 7.75 1a8hA1 VAL 28 HA -0.49 0.04 0.41 -0.75 4.13 3.34 1a8hA1 VAL 28 HB -0.32 0.10 0.15 -0.04 2.12 2.00 1a8hA1 VAL 28 HG13 -0.59 -0.01 -0.07 -0.04 0.97 0.26 1a8hA1 VAL 28 HG23 -0.70 0.03 0.01 -0.04 0.95 0.25 1a8hA1 ALA 29 H -0.24 0.39 -0.24 -0.55 8.40 7.77 1a8hA1 ALA 29 HA -0.27 0.05 0.44 -0.75 4.34 3.81 1a8hA1 ALA 29 HB3 -0.37 0.03 0.03 -0.04 1.41 1.06 1a8hA1 ASP 30 H -0.31 0.56 -0.14 -0.55 8.40 7.96 1a8hA1 ASP 30 HA -0.42 -0.03 0.36 -0.75 4.63 3.79 1a8hA1 ASP 30 HB2 0.05 0.03 0.13 -0.04 2.71 2.88 1a8hA1 ASP 30 HB3 -0.03 0.17 0.18 -0.04 2.70 2.98 1a8hA1 PHE 31 H -0.07 0.62 -0.14 -0.55 8.34 8.21 1a8hA1 PHE 31 HA -0.09 0.14 0.39 -0.75 4.62 4.30 1a8hA1 PHE 31 HB2 -0.23 0.06 0.05 -0.04 3.15 3.00 1a8hA1 PHE 31 HB3 -0.46 0.06 0.13 -0.04 3.06 2.76 1a8hA1 PHE 31 HD2 -0.35 0.08 -0.35 -0.04 7.28 6.61 1a8hA1 PHE 31 HE2 -0.06 -0.01 -0.09 -0.04 7.38 7.18 1a8hA1 PHE 31 HZ -0.29 0.00 -0.06 -0.04 7.32 6.93 1a8hA1 LEU 32 H -0.15 0.54 -0.20 -0.55 8.37 8.01 1a8hA1 LEU 32 HA -0.23 -0.01 0.37 -0.75 4.35 3.72 1a8hA1 LEU 32 HB2 -0.08 0.11 0.22 -0.04 1.64 1.85 1a8hA1 LEU 32 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.56 1a8hA1 LEU 32 HG 0.11 -0.02 0.05 -0.04 1.64 1.73 1a8hA1 LEU 32 HD13 0.25 -0.01 -0.04 -0.04 0.93 1.09 1a8hA1 LEU 32 HD23 0.19 0.00 -0.02 -0.04 0.89 1.02 1a8hA1 ALA 33 H -0.23 0.57 -0.27 -0.55 8.40 7.93 1a8hA1 ALA 33 HA -0.01 0.02 0.43 -0.75 4.34 4.02 1a8hA1 ALA 33 HB3 -0.08 0.01 0.04 -0.04 1.41 1.34 1a8hA1 ARG 34 H -0.11 0.79 0.07 -0.55 8.46 8.66 1a8hA1 ARG 34 HA -0.03 -0.00 0.40 -0.75 4.34 3.95 1a8hA1 ARG 34 HB2 -0.10 0.06 0.18 -0.04 1.90 2.00 1a8hA1 ARG 34 HB3 -0.04 -0.06 0.03 -0.04 1.80 1.69 1a8hA1 ARG 34 HG2 0.02 -0.10 0.09 -0.04 1.67 1.63 1a8hA1 ARG 34 HG3 -0.02 0.49 0.16 -0.04 1.67 2.26 1a8hA1 ARG 34 HD2 0.06 -0.03 0.03 -0.04 3.22 3.23 1a8hA1 ARG 34 HD3 0.04 0.17 0.05 -0.04 3.22 3.44 1a8hA1 TRP 35 H -0.17 0.61 -0.25 -0.55 7.97 7.61 1a8hA1 TRP 35 HA -0.34 0.01 0.37 -0.75 4.62 3.91 1a8hA1 TRP 35 HB2 -0.90 0.03 0.08 -0.04 3.23 2.40 1a8hA1 TRP 35 HB3 -0.60 0.15 0.10 -0.04 3.23 2.84 1a8hA1 TRP 35 HD1 -1.23 0.05 -0.28 -0.04 7.22 5.72 1a8hA1 TRP 35 HE1 -0.37 -0.01 -0.05 -0.04 10.20 9.73 1a8hA1 TRP 35 HE3 -0.33 0.03 -0.00 -0.04 7.59 7.24 1a8hA1 TRP 35 HZ2 -0.08 -0.03 -0.13 -0.04 7.44 7.16 1a8hA1 TRP 35 HZ3 0.02 0.17 0.05 -0.04 7.13 7.33 1a8hA1 TRP 35 HH2 -0.01 -0.05 -0.04 -0.04 7.19 7.05 1a8hA1 HIS 36 H -0.11 0.47 -0.22 -0.55 8.41 8.00 1a8hA1 HIS 36 HA -0.38 0.02 0.46 -0.75 4.63 3.98 1a8hA1 HIS 36 HB2 -0.63 0.14 0.13 -0.04 3.26 2.86 1a8hA1 HIS 36 HB3 -0.48 -0.05 -0.09 -0.04 3.20 2.53 1a8hA1 HIS 36 HD2 -2.55 -0.02 -0.08 -0.04 6.97 4.27 1a8hA1 HIS 36 HE1 -0.67 -0.04 -0.05 -0.04 7.75 6.95 1a8hA1 ARG 37 H -0.05 0.64 -0.16 -0.55 8.46 8.34 1a8hA1 ARG 37 HA 0.06 0.16 0.45 -0.75 4.34 4.26 1a8hA1 ARG 37 HB2 -0.02 0.11 0.19 -0.04 1.90 2.15 1a8hA1 ARG 37 HB3 -0.01 -0.05 0.01 -0.04 1.80 1.71 1a8hA1 ARG 37 HG2 0.06 -0.03 0.08 -0.04 1.67 1.74 1a8hA1 ARG 37 HG3 0.09 -0.01 0.03 -0.04 1.67 1.73 1a8hA1 ARG 37 HD2 0.03 0.00 -0.05 -0.04 3.22 3.17 1a8hA1 ARG 37 HD3 0.04 -0.05 -0.00 -0.04 3.22 3.17 1a8hA1 LEU 38 H -0.19 0.45 -0.36 -0.55 8.37 7.73 1a8hA1 LEU 38 HA -0.14 0.05 0.55 -0.75 4.35 4.06 1a8hA1 LEU 38 HB2 -0.29 0.28 0.21 -0.04 1.64 1.80 1a8hA1 LEU 38 HB3 -0.52 0.01 0.02 -0.04 1.64 1.11 1a8hA1 LEU 38 HG -0.21 -0.28 0.03 -0.04 1.64 1.13 1a8hA1 LEU 38 HD13 -0.10 0.02 -0.01 -0.04 0.93 0.79 1a8hA1 LEU 38 HD23 -0.25 0.00 -0.05 -0.04 0.89 0.55 1a8hA1 ASP 39 H -0.26 0.35 -0.27 -0.55 8.40 7.67 1a8hA1 ASP 39 HA -0.21 -0.03 0.65 -0.75 4.63 4.29 1a8hA1 ASP 39 HB2 -0.51 0.12 0.10 -0.04 2.71 2.38 1a8hA1 ASP 39 HB3 0.24 0.03 0.05 -0.04 2.70 2.98 1a8hA1 GLY 40 H -0.04 0.26 -0.70 -0.55 8.43 7.41 1a8hA1 GLY 40 HA2 -0.01 0.04 0.26 -0.51 4.01 3.79 1a8hA1 GLY 40 HA3 -0.05 -0.02 0.43 -0.51 4.01 3.85 1a8hA1 TYR 41 H 0.22 0.52 -0.05 -0.55 8.29 8.43 1a8hA1 TYR 41 HA 0.02 0.16 0.69 -0.75 4.56 4.68 1a8hA1 TYR 41 HB2 0.07 0.10 -0.18 -0.04 3.06 3.01 1a8hA1 TYR 41 HB3 0.12 -0.01 -0.42 -0.04 2.98 2.63 1a8hA1 TYR 41 HD2 0.01 0.00 -0.45 -0.04 7.15 6.67 1a8hA1 TYR 41 HE2 0.02 0.02 -0.05 -0.04 6.85 6.80 1a8hA1 ARG 42 H 0.09 0.84 0.32 -0.55 8.46 9.17 1a8hA1 ARG 42 HA 0.16 0.01 0.57 -0.75 4.34 4.33 1a8hA1 ARG 42 HB2 0.05 -0.01 0.12 -0.04 1.90 2.02 1a8hA1 ARG 42 HB3 0.04 0.08 0.25 -0.04 1.80 2.13 1a8hA1 ARG 42 HG2 0.28 -0.03 -0.22 -0.04 1.67 1.66 1a8hA1 ARG 42 HG3 0.20 -0.03 -0.01 -0.04 1.67 1.79 1a8hA1 ARG 42 HD2 -0.03 0.05 -0.01 -0.04 3.22 3.18 1a8hA1 ARG 42 HD3 -0.23 0.02 -0.07 -0.04 3.22 2.90 1a8hA1 THR 43 H 0.25 0.17 0.17 -0.55 8.28 8.32 1a8hA1 THR 43 HA 0.45 0.39 1.35 -0.75 4.39 5.82 1a8hA1 THR 43 HB 0.38 -0.00 -0.05 -0.04 4.32 4.61 1a8hA1 THR 43 HG23 0.20 -0.02 -0.32 -0.04 1.22 1.04 1a8hA1 PHE 44 H 0.16 0.76 0.39 -0.55 8.34 9.10 1a8hA1 PHE 44 HA -0.13 0.09 0.86 -0.75 4.62 4.68 1a8hA1 PHE 44 HB2 -2.10 0.05 -0.11 -0.04 3.15 0.94 1a8hA1 PHE 44 HB3 -0.69 -0.03 0.11 -0.04 3.06 2.41 1a8hA1 PHE 44 HD2 -0.17 0.06 -0.08 -0.04 7.28 7.05 1a8hA1 PHE 44 HE2 0.03 -0.02 -0.13 -0.04 7.38 7.22 1a8hA1 PHE 44 HZ 0.03 -0.02 -0.12 -0.04 7.32 7.17 1a8hA1 PHE 45 H -0.30 0.15 0.18 -0.55 8.34 7.82 1a8hA1 PHE 45 HA -0.05 0.30 0.99 -0.75 4.62 5.11 1a8hA1 PHE 45 HB2 0.00 0.07 -0.02 -0.04 3.15 3.16 1a8hA1 PHE 45 HB3 -0.08 -0.03 0.22 -0.04 3.06 3.13 1a8hA1 PHE 45 HD2 -0.03 0.21 -0.15 -0.04 7.28 7.27 1a8hA1 PHE 45 HE2 -0.06 -0.02 -0.20 -0.04 7.38 7.06 1a8hA1 PHE 45 HZ -0.17 0.00 -0.09 -0.04 7.32 7.03 1a8hA1 LEU 46 H 0.26 0.85 0.43 -0.55 8.37 9.37 1a8hA1 LEU 46 HA -0.24 0.19 1.16 -0.75 4.35 4.71 1a8hA1 LEU 46 HB2 0.34 0.00 -0.08 -0.04 1.64 1.86 1a8hA1 LEU 46 HB3 0.27 0.04 0.12 -0.04 1.64 2.03 1a8hA1 LEU 46 HG 0.04 -0.01 -0.19 -0.04 1.64 1.44 1a8hA1 LEU 46 HD13 0.11 0.01 -0.06 -0.04 0.93 0.96 1a8hA1 LEU 46 HD23 0.39 0.00 -0.15 -0.04 0.89 1.09 1a8hA1 THR 47 H -0.28 0.50 0.39 -0.55 8.28 8.34 1a8hA1 THR 47 HA -0.21 0.15 0.64 -0.75 4.39 4.21 1a8hA1 THR 47 HB -0.34 0.07 -0.13 -0.04 4.32 3.88 1a8hA1 THR 47 HG23 -0.63 0.02 -0.10 -0.04 1.22 0.47 1a8hA1 GLY 48 H -0.46 0.33 0.26 -0.55 8.43 8.01 1a8hA1 GLY 48 HA2 -1.32 0.02 0.43 -0.51 4.01 2.64 1a8hA1 GLY 48 HA3 -0.55 0.13 0.54 -0.51 4.01 3.61 1a8hA1 THR 49 H -0.45 0.53 0.40 -0.55 8.28 8.21 1a8hA1 THR 49 HA -0.40 0.23 1.02 -0.75 4.39 4.48 1a8hA1 THR 49 HB -0.21 0.01 0.00 -0.04 4.32 4.08 1a8hA1 THR 49 HG23 -0.51 0.02 -0.12 -0.04 1.22 0.57 1a8hA1 ASP 50 H -0.18 0.79 -0.05 -0.55 8.40 8.41 1a8hA1 ASP 50 HA -0.19 0.02 0.61 -0.75 4.63 4.31 1a8hA1 ASP 50 HB2 -0.10 0.17 -0.28 -0.04 2.71 2.45 1a8hA1 ASP 50 HB3 0.05 -0.10 0.03 -0.04 2.70 2.64 1a8hA1 GLU 51 H -0.24 0.07 0.16 -0.55 8.60 8.05 1a8hA1 GLU 51 HA 0.05 0.24 1.20 -0.75 4.29 5.02 1a8hA1 GLU 51 HB2 -0.21 -0.00 -0.07 -0.04 2.09 1.77 1a8hA1 GLU 51 HB3 0.10 0.04 0.07 -0.04 1.99 2.15 1a8hA1 GLU 51 HG2 -0.07 0.06 -0.48 -0.04 2.34 1.81 1a8hA1 GLU 51 HG3 -0.17 -0.03 -0.14 -0.04 2.34 1.97 1a8hA1 HIS 52 H -0.15 -0.03 0.04 -0.55 8.41 7.72 1a8hA1 HIS 52 HA -0.41 0.20 0.61 -0.75 4.63 4.28 1a8hA1 HIS 52 HB2 -0.20 -0.07 0.07 -0.04 3.26 3.02 1a8hA1 HIS 52 HB3 -0.31 0.21 0.15 -0.04 3.20 3.20 1a8hA1 HIS 52 HD2 -0.17 -0.01 -0.03 -0.04 6.97 6.71 1a8hA1 HIS 52 HE1 -0.70 0.06 -0.11 -0.04 7.75 6.96 1a8hA1 GLY 53 H 0.21 0.58 0.21 -0.55 8.43 8.89 1a8hA1 GLY 53 HA2 0.20 0.08 0.39 -0.51 4.01 4.17 1a8hA1 GLY 53 HA3 0.19 0.13 0.93 -0.51 4.01 4.75 1a8hA1 GLU 54 H 0.22 0.20 0.19 -0.55 8.60 8.66 1a8hA1 GLU 54 HA 0.22 0.13 0.75 -0.75 4.29 4.64 1a8hA1 GLU 54 HB2 0.09 0.17 0.21 -0.04 2.09 2.51 1a8hA1 GLU 54 HB3 0.09 0.01 0.17 -0.04 1.99 2.22 1a8hA1 GLU 54 HG2 0.10 -0.05 -0.25 -0.04 2.34 2.09 1a8hA1 GLU 54 HG3 0.04 0.34 0.03 -0.04 2.34 2.71 1a8hA1 THR 55 H 0.16 0.07 0.01 -0.55 8.28 7.97 1a8hA1 THR 55 HA 0.11 0.18 0.45 -0.75 4.39 4.38 1a8hA1 THR 55 HB 0.20 0.06 -0.06 -0.04 4.32 4.48 1a8hA1 THR 55 HG23 0.07 0.03 0.03 -0.04 1.22 1.30 1a8hA1 VAL 56 H 0.28 0.08 -0.29 -0.55 8.24 7.76 1a8hA1 VAL 56 HA 0.15 0.07 0.33 -0.75 4.13 3.93 1a8hA1 VAL 56 HB 0.43 0.08 -0.16 -0.04 2.12 2.43 1a8hA1 VAL 56 HG13 0.28 0.06 -0.15 -0.04 0.97 1.11 1a8hA1 VAL 56 HG23 0.34 -0.01 -0.06 -0.04 0.95 1.17 1a8hA1 TYR 57 H 0.26 0.21 -0.38 -0.55 8.29 7.83 1a8hA1 TYR 57 HA -0.42 0.01 0.44 -0.75 4.56 3.84 1a8hA1 TYR 57 HB2 0.08 0.06 0.21 -0.04 3.06 3.37 1a8hA1 TYR 57 HB3 0.03 0.12 0.24 -0.04 2.98 3.33 1a8hA1 TYR 57 HD2 -0.21 0.01 -0.03 -0.04 7.15 6.88 1a8hA1 TYR 57 HE2 -0.07 0.02 -0.02 -0.04 6.85 6.74 1a8hA1 ARG 58 H 0.09 0.62 -0.09 -0.55 8.46 8.53 1a8hA1 ARG 58 HA -0.16 0.04 0.47 -0.75 4.34 3.94 1a8hA1 ARG 58 HB2 0.04 0.09 0.19 -0.04 1.90 2.17 1a8hA1 ARG 58 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.76 1a8hA1 ARG 58 HG2 0.08 -0.04 0.07 -0.04 1.67 1.74 1a8hA1 ARG 58 HG3 0.15 0.09 0.12 -0.04 1.67 1.99 1a8hA1 ARG 58 HD2 0.04 -0.05 0.04 -0.04 3.22 3.22 1a8hA1 ARG 58 HD3 0.06 0.07 0.04 -0.04 3.22 3.36 1a8hA1 ALA 59 H -0.18 0.34 -0.38 -0.55 8.40 7.63 1a8hA1 ALA 59 HA -0.18 0.06 0.53 -0.75 4.34 3.99 1a8hA1 ALA 59 HB3 -0.18 0.02 0.08 -0.04 1.41 1.29 1a8hA1 ALA 60 H -0.69 0.43 -0.14 -0.55 8.40 7.45 1a8hA1 ALA 60 HA -1.01 0.00 0.41 -0.75 4.34 2.99 1a8hA1 ALA 60 HB3 -0.64 0.05 0.02 -0.04 1.41 0.80 1a8hA1 GLN 61 H -0.50 0.47 -0.10 -0.55 8.47 7.80 1a8hA1 GLN 61 HA -0.30 0.02 0.37 -0.75 4.36 3.70 1a8hA1 GLN 61 HB2 -0.29 0.08 0.16 -0.04 2.15 2.07 1a8hA1 GLN 61 HB3 -0.20 -0.01 -0.01 -0.04 2.02 1.76 1a8hA1 GLN 61 HG2 -0.42 -0.04 0.04 -0.04 2.40 1.94 1a8hA1 GLN 61 HG3 -0.95 0.13 0.05 -0.04 2.39 1.59 1a8hA1 GLN 61 HE21 0.08 0.01 -0.00 -0.04 6.97 7.02 1a8hA1 GLN 61 HE22 -0.08 -0.02 0.00 -0.04 7.69 7.55 1a8hA1 ALA 62 H -0.22 0.33 -0.39 -0.55 8.40 7.58 1a8hA1 ALA 62 HA -0.09 0.03 0.46 -0.75 4.34 3.99 1a8hA1 ALA 62 HB3 -0.09 0.03 0.13 -0.04 1.41 1.44 1a8hA1 ALA 63 H -0.16 0.38 -0.13 -0.55 8.40 7.95 1a8hA1 ALA 63 HA -0.03 0.05 0.41 -0.75 4.34 4.01 1a8hA1 ALA 63 HB3 0.02 -0.02 0.09 -0.04 1.41 1.45 1a8hA1 GLY 64 H -0.11 0.29 -1.01 -0.55 8.43 7.05 1a8hA1 GLY 64 HA2 -0.09 0.04 0.26 -0.51 4.01 3.71 1a8hA1 GLY 64 HA3 -0.05 -0.02 0.36 -0.51 4.01 3.78 1a8hA1 GLU 65 H -0.14 0.56 -0.10 -0.55 8.60 8.38 1a8hA1 GLU 65 HA -0.04 0.13 0.82 -0.75 4.29 4.44 1a8hA1 GLU 65 HB2 0.02 0.14 -0.30 -0.04 2.09 1.91 1a8hA1 GLU 65 HB3 0.02 -0.06 -0.13 -0.04 1.99 1.78 1a8hA1 GLU 65 HG2 0.04 -0.07 -0.15 -0.04 2.34 2.12 1a8hA1 GLU 65 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 1a8hA1 ASP 66 H -0.04 0.13 0.09 -0.55 8.40 8.03 1a8hA1 ASP 66 HA -0.13 0.20 0.48 -0.75 4.63 4.42 1a8hA1 ASP 66 HB2 -0.04 0.12 0.11 -0.04 2.71 2.86 1a8hA1 ASP 66 HB3 -0.03 -0.02 0.17 -0.04 2.70 2.79 1a8hA1 PRO 67 HA -0.47 0.10 0.42 -0.51 4.44 3.98 1a8hA1 PRO 67 HB2 -1.44 -0.01 0.08 -0.04 2.28 0.87 1a8hA1 PRO 67 HB3 -1.80 0.04 0.08 -0.04 2.02 0.30 1a8hA1 PRO 67 HG2 -0.26 0.08 0.10 -0.04 2.03 1.91 1a8hA1 PRO 67 HG3 -0.56 0.11 0.12 -0.04 2.03 1.67 1a8hA1 PRO 67 HD2 -0.17 0.07 0.23 -0.04 3.68 3.77 1a8hA1 PRO 67 HD3 -0.27 0.29 0.24 -0.04 3.65 3.87 1a8hA1 LYS 68 H -0.09 0.17 -0.14 -0.55 8.42 7.80 1a8hA1 LYS 68 HA 0.30 0.06 0.40 -0.75 4.32 4.32 1a8hA1 LYS 68 HB2 0.16 0.00 0.09 -0.04 1.87 2.08 1a8hA1 LYS 68 HB3 0.11 0.06 -0.09 -0.04 1.79 1.83 1a8hA1 LYS 68 HG2 0.46 0.01 0.02 -0.04 1.46 1.90 1a8hA1 LYS 68 HG3 0.19 0.06 0.00 -0.04 1.46 1.67 1a8hA1 LYS 68 HD2 0.16 -0.04 0.04 -0.04 1.69 1.81 1a8hA1 LYS 68 HD3 0.22 -0.03 -0.01 -0.04 1.68 1.81 1a8hA1 LYS 68 HE2 0.10 0.03 -0.04 -0.04 2.99 3.04 1a8hA1 LYS 68 HE3 0.10 0.03 -0.04 -0.04 2.99 3.05 1a8hA1 ALA 69 H 0.01 0.07 -0.30 -0.55 8.40 7.64 1a8hA1 ALA 69 HA 0.02 0.06 0.40 -0.75 4.34 4.07 1a8hA1 ALA 69 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1a8hA1 PHE 70 H 0.09 0.49 -0.31 -0.55 8.34 8.06 1a8hA1 PHE 70 HA -0.06 0.08 0.44 -0.75 4.62 4.33 1a8hA1 PHE 70 HB2 -0.14 0.07 -0.07 -0.04 3.15 2.97 1a8hA1 PHE 70 HB3 -0.16 0.09 0.14 -0.04 3.06 3.09 1a8hA1 PHE 70 HD2 -0.08 0.01 -0.10 -0.04 7.28 7.07 1a8hA1 PHE 70 HE2 -0.05 -0.02 -0.08 -0.04 7.38 7.19 1a8hA1 PHE 70 HZ -0.05 0.00 -0.09 -0.04 7.32 7.15 1a8hA1 VAL 71 H 0.17 0.58 0.05 -0.55 8.24 8.49 1a8hA1 VAL 71 HA -0.07 0.01 0.37 -0.75 4.13 3.69 1a8hA1 VAL 71 HB 0.10 -0.09 0.02 -0.04 2.12 2.11 1a8hA1 VAL 71 HG13 0.34 0.04 0.06 -0.04 0.97 1.36 1a8hA1 VAL 71 HG23 0.26 0.07 0.03 -0.04 0.95 1.26 1a8hA1 ASP 72 H 0.03 0.39 -0.50 -0.55 8.40 7.77 1a8hA1 ASP 72 HA 0.01 -0.02 0.35 -0.75 4.63 4.21 1a8hA1 ASP 72 HB2 0.01 0.12 0.16 -0.04 2.71 2.95 1a8hA1 ASP 72 HB3 -0.01 -0.00 -0.06 -0.04 2.70 2.58 1a8hA1 ARG 73 H -0.11 0.40 -0.24 -0.55 8.46 7.95 1a8hA1 ARG 73 HA -0.10 0.09 0.59 -0.75 4.34 4.17 1a8hA1 ARG 73 HB2 -0.09 0.02 0.10 -0.04 1.90 1.90 1a8hA1 ARG 73 HB3 -0.19 0.11 0.18 -0.04 1.80 1.85 1a8hA1 ARG 73 HG2 -0.15 -0.04 -0.27 -0.04 1.67 1.16 1a8hA1 ARG 73 HG3 -0.10 -0.02 0.02 -0.04 1.67 1.53 1a8hA1 ARG 73 HD2 -0.08 -0.01 -0.03 -0.04 3.22 3.05 1a8hA1 ARG 73 HD3 -0.08 0.03 -0.01 -0.04 3.22 3.11 1a8hA1 VAL 74 H -0.30 0.51 -0.00 -0.55 8.24 7.89 1a8hA1 VAL 74 HA -0.20 0.10 0.55 -0.75 4.13 3.83 1a8hA1 VAL 74 HB -0.22 0.05 -0.04 -0.04 2.12 1.87 1a8hA1 VAL 74 HG13 -0.64 0.02 -0.03 -0.04 0.97 0.28 1a8hA1 VAL 74 HG23 -0.33 0.08 -0.05 -0.04 0.95 0.61 1a8hA1 SER 75 H -0.08 0.64 -0.17 -0.55 8.46 8.30 1a8hA1 SER 75 HA 0.12 0.04 0.47 -0.75 4.49 4.36 1a8hA1 SER 75 HB2 0.15 -0.11 0.05 -0.04 3.95 4.00 1a8hA1 SER 75 HB3 0.03 0.10 0.12 -0.04 3.93 4.14 1a8hA1 GLY 76 H -0.08 0.29 -0.59 -0.55 8.43 7.50 1a8hA1 GLY 76 HA2 -0.16 -0.01 0.39 -0.51 4.01 3.72 1a8hA1 GLY 76 HA3 -0.11 0.18 0.27 -0.51 4.01 3.84 1a8hA1 ARG 77 H -0.12 0.46 -0.46 -0.55 8.46 7.78 1a8hA1 ARG 77 HA -0.23 0.05 0.47 -0.75 4.34 3.87 1a8hA1 ARG 77 HB2 -0.27 0.19 0.11 -0.04 1.90 1.89 1a8hA1 ARG 77 HB3 -0.34 -0.06 0.10 -0.04 1.80 1.46 1a8hA1 ARG 77 HG2 -0.18 -0.02 0.03 -0.04 1.67 1.46 1a8hA1 ARG 77 HG3 -0.17 0.07 0.15 -0.04 1.67 1.68 1a8hA1 ARG 77 HD2 -0.18 0.03 0.02 -0.04 3.22 3.05 1a8hA1 ARG 77 HD3 -0.20 -0.05 0.02 -0.04 3.22 2.95 1a8hA1 PHE 78 H -0.01 0.40 -0.32 -0.55 8.34 7.86 1a8hA1 PHE 78 HA -0.71 0.05 0.56 -0.75 4.62 3.76 1a8hA1 PHE 78 HB2 -0.04 0.27 0.19 -0.04 3.15 3.53 1a8hA1 PHE 78 HB3 -0.21 -0.03 -0.05 -0.04 3.06 2.73 1a8hA1 PHE 78 HD2 -0.34 0.02 0.06 -0.04 7.28 6.98 1a8hA1 PHE 78 HE2 -0.17 0.04 0.05 -0.04 7.38 7.26 1a8hA1 PHE 78 HZ 0.03 -0.04 -0.06 -0.04 7.32 7.21 1a8hA1 LYS 79 H -0.18 0.28 -0.05 -0.55 8.42 7.92 1a8hA1 LYS 79 HA -0.07 0.06 0.41 -0.75 4.32 3.97 1a8hA1 LYS 79 HB2 -0.21 0.08 0.14 -0.04 1.87 1.84 1a8hA1 LYS 79 HB3 -0.17 0.03 0.01 -0.04 1.79 1.62 1a8hA1 LYS 79 HG2 -1.47 -0.02 -0.03 -0.04 1.46 -0.10 1a8hA1 LYS 79 HG3 -0.58 0.10 -0.01 -0.04 1.46 0.92 1a8hA1 LYS 79 HD2 -0.28 0.02 -0.01 -0.04 1.69 1.38 1a8hA1 LYS 79 HD3 -0.51 0.02 -0.03 -0.04 1.68 1.12 1a8hA1 LYS 79 HE2 -0.68 -0.03 -0.13 -0.04 2.99 2.11 1a8hA1 LYS 79 HE3 -0.24 0.02 -0.09 -0.04 2.99 2.63 1a8hA1 ARG 80 H -0.17 0.66 -0.13 -0.55 8.46 8.27 1a8hA1 ARG 80 HA -0.04 0.05 0.40 -0.75 4.34 4.00 1a8hA1 ARG 80 HB2 -0.17 0.11 0.17 -0.04 1.90 1.96 1a8hA1 ARG 80 HB3 -0.12 -0.03 -0.04 -0.04 1.80 1.57 1a8hA1 ARG 80 HG2 -0.06 -0.02 0.04 -0.04 1.67 1.59 1a8hA1 ARG 80 HG3 -0.10 0.05 0.05 -0.04 1.67 1.63 1a8hA1 ARG 80 HD2 -0.11 -0.02 -0.01 -0.04 3.22 3.04 1a8hA1 ARG 80 HD3 -0.07 -0.01 -0.01 -0.04 3.22 3.09 1a8hA1 ALA 81 H -0.31 0.35 -0.40 -0.55 8.40 7.49 1a8hA1 ALA 81 HA -0.02 0.00 0.43 -0.75 4.34 4.00 1a8hA1 ALA 81 HB3 -0.47 0.03 0.14 -0.04 1.41 1.06 1a8hA1 TRP 82 H -0.01 0.60 -0.15 -0.55 7.97 7.86 1a8hA1 TRP 82 HA 0.23 -0.01 0.44 -0.75 4.62 4.53 1a8hA1 TRP 82 HB2 0.33 0.13 0.10 -0.04 3.23 3.75 1a8hA1 TRP 82 HB3 0.37 -0.03 0.04 -0.04 3.23 3.57 1a8hA1 TRP 82 HD1 0.19 -0.02 -0.10 -0.04 7.22 7.26 1a8hA1 TRP 82 HE1 0.21 -0.06 -0.06 -0.04 10.20 10.25 1a8hA1 TRP 82 HE3 0.26 0.02 -0.33 -0.04 7.59 7.49 1a8hA1 TRP 82 HZ2 0.50 -0.02 0.00 -0.04 7.44 7.88 1a8hA1 TRP 82 HZ3 0.24 -0.07 -0.17 -0.04 7.13 7.09 1a8hA1 TRP 82 HH2 0.15 -0.15 -0.22 -0.04 7.19 6.94 1a8hA1 ASP 83 H 0.24 0.42 -0.33 -0.55 8.40 8.18 1a8hA1 ASP 83 HA 0.17 0.06 0.45 -0.75 4.63 4.56 1a8hA1 ASP 83 HB2 0.08 0.13 0.24 -0.04 2.71 3.12 1a8hA1 ASP 83 HB3 0.08 -0.04 -0.01 -0.04 2.70 2.68 1a8hA1 LEU 84 H 0.18 0.40 -0.19 -0.55 8.37 8.22 1a8hA1 LEU 84 HA 0.13 0.05 0.42 -0.75 4.35 4.20 1a8hA1 LEU 84 HB2 0.28 0.09 0.10 -0.04 1.64 2.07 1a8hA1 LEU 84 HB3 0.18 -0.08 0.04 -0.04 1.64 1.74 1a8hA1 LEU 84 HG 0.08 0.41 0.13 -0.04 1.64 2.22 1a8hA1 LEU 84 HD13 0.08 -0.04 -0.02 -0.04 0.93 0.91 1a8hA1 LEU 84 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 1a8hA1 LEU 85 H 0.33 0.33 -0.25 -0.55 8.37 8.24 1a8hA1 LEU 85 HA 0.17 0.04 0.58 -0.75 4.35 4.38 1a8hA1 LEU 85 HB2 0.40 0.04 0.08 -0.04 1.64 2.12 1a8hA1 LEU 85 HB3 0.19 0.01 0.04 -0.04 1.64 1.85 1a8hA1 LEU 85 HG 0.23 -0.03 -0.08 -0.04 1.64 1.72 1a8hA1 LEU 85 HD13 0.37 -0.01 -0.07 -0.04 0.93 1.17 1a8hA1 LEU 85 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.90 1a8hA1 GLY 86 H 0.18 0.29 -0.64 -0.55 8.43 7.72 1a8hA1 GLY 86 HA2 0.11 0.07 0.25 -0.51 4.01 3.92 1a8hA1 GLY 86 HA3 0.11 -0.02 0.38 -0.51 4.01 3.97 1a8hA1 ILE 87 H 0.23 0.56 -0.00 -0.55 8.25 8.48 1a8hA1 ILE 87 HA 0.17 0.11 0.55 -0.75 4.18 4.25 1a8hA1 ILE 87 HB 0.36 -0.05 0.09 -0.04 1.89 2.25 1a8hA1 ILE 87 HG12 0.30 0.03 -0.01 -0.04 1.49 1.77 1a8hA1 ILE 87 HG13 -0.15 -0.09 -0.06 -0.04 1.21 0.87 1a8hA1 ILE 87 HG23 0.17 -0.03 -0.16 -0.04 0.93 0.87 1a8hA1 ILE 87 HD13 0.08 0.04 -0.29 -0.04 0.88 0.68 1a8hA1 ALA 88 H 0.17 0.22 0.08 -0.55 8.40 8.32 1a8hA1 ALA 88 HA -0.12 0.18 0.76 -0.75 4.34 4.40 1a8hA1 ALA 88 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 1a8hA1 TYR 89 H -0.46 0.20 -0.27 -0.55 8.29 7.21 1a8hA1 TYR 89 HA -0.72 0.08 0.55 -0.75 4.56 3.72 1a8hA1 TYR 89 HB2 -0.79 0.11 0.01 -0.04 3.06 2.35 1a8hA1 TYR 89 HB3 -1.29 -0.05 -0.11 -0.04 2.98 1.49 1a8hA1 TYR 89 HD2 -0.10 -0.03 -0.43 -0.04 7.15 6.55 1a8hA1 TYR 89 HE2 0.25 -0.04 -0.16 -0.04 6.85 6.86 1a8hA1 ASP 90 H -0.32 0.49 0.38 -0.55 8.40 8.41 1a8hA1 ASP 90 HA -0.10 0.14 0.61 -0.75 4.63 4.53 1a8hA1 ASP 90 HB2 -1.07 -0.04 0.20 -0.04 2.71 1.75 1a8hA1 ASP 90 HB3 -0.19 0.00 0.10 -0.04 2.70 2.58 1a8hA1 ASP 91 H -0.19 0.33 0.20 -0.55 8.40 8.20 1a8hA1 ASP 91 HA 0.18 0.16 0.74 -0.75 4.63 4.95 1a8hA1 ASP 91 HB2 0.23 0.05 -0.24 -0.04 2.71 2.72 1a8hA1 ASP 91 HB3 0.11 -0.06 -0.04 -0.04 2.70 2.66 1a8hA1 PHE 92 H 0.23 0.23 0.06 -0.55 8.34 8.30 1a8hA1 PHE 92 HA -0.27 0.27 0.80 -0.75 4.62 4.67 1a8hA1 PHE 92 HB2 -0.17 0.06 -0.09 -0.04 3.15 2.91 1a8hA1 PHE 92 HB3 0.01 -0.03 0.14 -0.04 3.06 3.14 1a8hA1 PHE 92 HD2 -0.32 -0.00 -0.20 -0.04 7.28 6.71 1a8hA1 PHE 92 HE2 0.02 -0.03 -0.17 -0.04 7.38 7.15 1a8hA1 PHE 92 HZ -0.07 0.03 -0.09 -0.04 7.32 7.15 1a8hA1 ILE 93 H -0.29 0.67 0.31 -0.55 8.25 8.39 1a8hA1 ILE 93 HA -0.02 0.10 0.76 -0.75 4.18 4.27 1a8hA1 ILE 93 HB -0.02 0.06 -0.00 -0.04 1.89 1.88 1a8hA1 ILE 93 HG12 -0.17 -0.01 -0.13 -0.04 1.49 1.13 1a8hA1 ILE 93 HG13 -0.19 -0.04 -0.27 -0.04 1.21 0.66 1a8hA1 ILE 93 HG23 -0.24 0.05 -0.11 -0.04 0.93 0.59 1a8hA1 ILE 93 HD13 0.04 -0.00 -0.11 -0.04 0.88 0.77 1a8hA1 ARG 94 H -0.04 0.23 0.23 -0.55 8.46 8.33 1a8hA1 ARG 94 HA -0.17 0.20 0.96 -0.75 4.34 4.58 1a8hA1 ARG 94 HB2 0.02 -0.01 0.16 -0.04 1.90 2.03 1a8hA1 ARG 94 HB3 -0.02 -0.07 0.05 -0.04 1.80 1.72 1a8hA1 ARG 94 HG2 0.18 0.02 -0.07 -0.04 1.67 1.77 1a8hA1 ARG 94 HG3 0.26 0.11 -0.25 -0.04 1.67 1.75 1a8hA1 ARG 94 HD2 0.16 0.07 -0.07 -0.04 3.22 3.34 1a8hA1 ARG 94 HD3 0.10 0.02 -0.02 -0.04 3.22 3.27 1a8hA1 THR 95 H -0.27 0.47 0.25 -0.55 8.28 8.17 1a8hA1 THR 95 HA -0.52 0.14 0.35 -0.75 4.39 3.61 1a8hA1 THR 95 HB -0.08 0.05 0.09 -0.04 4.32 4.34 1a8hA1 THR 95 HG23 -0.46 0.07 0.01 -0.04 1.22 0.80 1a8hA1 THR 96 H -0.14 0.03 -0.50 -0.55 8.28 7.12 1a8hA1 THR 96 HA -0.04 0.18 0.63 -0.75 4.39 4.40 1a8hA1 THR 96 HB 0.06 0.04 0.04 -0.04 4.32 4.41 1a8hA1 THR 96 HG23 -0.22 -0.02 -0.13 -0.04 1.22 0.81 1a8hA1 GLU 97 H 0.00 0.40 -0.14 -0.55 8.60 8.31 1a8hA1 GLU 97 HA 0.05 0.10 0.47 -0.75 4.29 4.15 1a8hA1 GLU 97 HB2 0.05 0.15 0.18 -0.04 2.09 2.43 1a8hA1 GLU 97 HB3 0.06 -0.11 0.07 -0.04 1.99 1.96 1a8hA1 GLU 97 HG2 0.05 0.04 0.09 -0.04 2.34 2.48 1a8hA1 GLU 97 HG3 0.03 -0.07 0.12 -0.04 2.34 2.39 1a8hA1 GLU 98 H 0.04 0.18 0.20 -0.55 8.60 8.48 1a8hA1 GLU 98 HA 0.02 0.13 0.43 -0.75 4.29 4.11 1a8hA1 GLU 98 HB2 0.03 0.02 0.20 -0.04 2.09 2.30 1a8hA1 GLU 98 HB3 0.03 0.04 0.04 -0.04 1.99 2.05 1a8hA1 GLU 98 HG2 0.02 0.05 0.04 -0.04 2.34 2.40 1a8hA1 GLU 98 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 1a8hA1 ARG 99 H 0.05 0.11 -0.04 -0.55 8.46 8.02 1a8hA1 ARG 99 HA 0.03 0.10 0.37 -0.75 4.34 4.08 1a8hA1 ARG 99 HB2 0.05 0.11 0.06 -0.04 1.90 2.09 1a8hA1 ARG 99 HB3 0.05 0.01 0.10 -0.04 1.80 1.92 1a8hA1 ARG 99 HG2 0.07 -0.17 -0.01 -0.04 1.67 1.52 1a8hA1 ARG 99 HG3 0.09 0.06 -0.27 -0.04 1.67 1.51 1a8hA1 ARG 99 HD2 0.08 0.13 -0.05 -0.04 3.22 3.35 1a8hA1 ARG 99 HD3 0.07 0.02 0.01 -0.04 3.22 3.27 1a8hA1 HIS 100 H 0.12 0.09 -0.57 -0.55 8.41 7.51 1a8hA1 HIS 100 HA -0.01 0.09 0.48 -0.75 4.63 4.44 1a8hA1 HIS 100 HB2 -0.02 -0.05 -0.04 -0.04 3.26 3.11 1a8hA1 HIS 100 HB3 -0.02 0.18 0.02 -0.04 3.20 3.33 1a8hA1 HIS 100 HD2 -0.02 0.26 0.00 -0.04 6.97 7.17 1a8hA1 HIS 100 HE1 -0.13 -0.06 -0.23 -0.04 7.75 7.29 1a8hA1 LYS 101 H 0.04 0.47 -0.02 -0.55 8.42 8.35 1a8hA1 LYS 101 HA -0.15 0.00 0.40 -0.75 4.32 3.82 1a8hA1 LYS 101 HB2 -0.02 0.03 0.08 -0.04 1.87 1.91 1a8hA1 LYS 101 HB3 -0.02 0.05 0.19 -0.04 1.79 1.98 1a8hA1 LYS 101 HG2 -0.07 0.01 -0.35 -0.04 1.46 1.01 1a8hA1 LYS 101 HG3 -0.10 -0.03 0.02 -0.04 1.46 1.31 1a8hA1 LYS 101 HD2 -0.04 0.00 -0.00 -0.04 1.69 1.61 1a8hA1 LYS 101 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.59 1a8hA1 LYS 101 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1a8hA1 LYS 101 HE3 -0.06 0.00 -0.05 -0.04 2.99 2.84 1a8hA1 LYS 102 H -0.03 0.65 -0.17 -0.55 8.42 8.31 1a8hA1 LYS 102 HA -0.04 0.01 0.36 -0.75 4.32 3.90 1a8hA1 LYS 102 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.88 1a8hA1 LYS 102 HB3 -0.01 0.10 0.08 -0.04 1.79 1.92 1a8hA1 LYS 102 HG2 -0.02 0.02 -0.12 -0.04 1.46 1.31 1a8hA1 LYS 102 HG3 -0.02 -0.03 -0.03 -0.04 1.46 1.33 1a8hA1 LYS 102 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 1a8hA1 LYS 102 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1a8hA1 LYS 102 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1a8hA1 LYS 102 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1a8hA1 VAL 103 H -0.06 0.35 -0.24 -0.55 8.24 7.73 1a8hA1 VAL 103 HA 0.02 0.05 0.47 -0.75 4.13 3.92 1a8hA1 VAL 103 HB -0.08 0.07 0.13 -0.04 2.12 2.21 1a8hA1 VAL 103 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.83 1a8hA1 VAL 103 HG23 0.05 0.04 0.08 -0.04 0.95 1.07 1a8hA1 VAL 104 H -0.23 0.54 -0.08 -0.55 8.24 7.92 1a8hA1 VAL 104 HA -0.07 0.06 0.48 -0.75 4.13 3.85 1a8hA1 VAL 104 HB -0.23 0.06 0.21 -0.04 2.12 2.12 1a8hA1 VAL 104 HG13 -0.08 0.00 -0.13 -0.04 0.97 0.73 1a8hA1 VAL 104 HG23 -0.44 0.03 0.10 -0.04 0.95 0.59 1a8hA1 GLN 105 H -0.10 0.61 -0.02 -0.55 8.47 8.41 1a8hA1 GLN 105 HA -0.08 -0.01 0.42 -0.75 4.36 3.94 1a8hA1 GLN 105 HB2 -0.05 0.10 0.09 -0.04 2.15 2.25 1a8hA1 GLN 105 HB3 -0.07 -0.06 0.06 -0.04 2.02 1.91 1a8hA1 GLN 105 HG2 -0.13 -0.06 0.06 -0.04 2.40 2.23 1a8hA1 GLN 105 HG3 -0.09 0.26 0.04 -0.04 2.39 2.55 1a8hA1 GLN 105 HE21 -0.15 -0.07 -0.10 -0.04 6.97 6.62 1a8hA1 GLN 105 HE22 -0.19 0.26 -0.01 -0.04 7.69 7.71 1a8hA1 LEU 106 H -0.01 0.44 -0.27 -0.55 8.37 7.98 1a8hA1 LEU 106 HA 0.03 -0.01 0.44 -0.75 4.35 4.05 1a8hA1 LEU 106 HB2 0.01 0.28 0.24 -0.04 1.64 2.12 1a8hA1 LEU 106 HB3 0.07 0.08 0.07 -0.04 1.64 1.82 1a8hA1 LEU 106 HG -0.01 -0.03 0.03 -0.04 1.64 1.58 1a8hA1 LEU 106 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 1a8hA1 LEU 106 HD23 0.01 -0.01 0.06 -0.04 0.89 0.91 1a8hA1 VAL 107 H 0.05 0.59 -0.09 -0.55 8.24 8.24 1a8hA1 VAL 107 HA 0.09 0.11 0.53 -0.75 4.13 4.10 1a8hA1 VAL 107 HB 0.09 0.07 0.14 -0.04 2.12 2.38 1a8hA1 VAL 107 HG13 0.13 -0.02 -0.12 -0.04 0.97 0.93 1a8hA1 VAL 107 HG23 -0.04 0.03 0.01 -0.04 0.95 0.90 1a8hA1 LEU 108 H 0.08 0.52 -0.19 -0.55 8.37 8.23 1a8hA1 LEU 108 HA 0.04 0.02 0.43 -0.75 4.35 4.08 1a8hA1 LEU 108 HB2 0.02 0.14 0.23 -0.04 1.64 1.99 1a8hA1 LEU 108 HB3 0.18 -0.12 -0.02 -0.04 1.64 1.64 1a8hA1 LEU 108 HG 0.02 0.13 0.02 -0.04 1.64 1.78 1a8hA1 LEU 108 HD13 -0.21 -0.04 -0.13 -0.04 0.93 0.50 1a8hA1 LEU 108 HD23 -0.34 -0.04 -0.04 -0.04 0.89 0.42 1a8hA1 LYS 109 H 0.15 0.67 -0.04 -0.55 8.42 8.64 1a8hA1 LYS 109 HA 0.29 -0.04 0.43 -0.75 4.32 4.24 1a8hA1 LYS 109 HB2 0.11 0.23 0.19 -0.04 1.87 2.36 1a8hA1 LYS 109 HB3 0.09 0.08 0.01 -0.04 1.79 1.92 1a8hA1 LYS 109 HG2 0.14 -0.01 -0.00 -0.04 1.46 1.54 1a8hA1 LYS 109 HG3 0.22 -0.09 0.02 -0.04 1.46 1.56 1a8hA1 LYS 109 HD2 0.08 -0.03 -0.03 -0.04 1.69 1.67 1a8hA1 LYS 109 HD3 0.06 0.04 -0.02 -0.04 1.68 1.72 1a8hA1 LYS 109 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 1a8hA1 LYS 109 HE3 0.06 0.04 -0.04 -0.04 2.99 3.00 1a8hA1 LYS 110 H 0.09 0.46 -0.20 -0.55 8.42 8.21 1a8hA1 LYS 110 HA 0.04 0.01 0.42 -0.75 4.32 4.04 1a8hA1 LYS 110 HB2 0.06 0.13 0.19 -0.04 1.87 2.22 1a8hA1 LYS 110 HB3 0.06 0.10 0.10 -0.04 1.79 2.01 1a8hA1 LYS 110 HG2 0.03 -0.08 0.08 -0.04 1.46 1.44 1a8hA1 LYS 110 HG3 0.04 -0.04 0.04 -0.04 1.46 1.46 1a8hA1 LYS 110 HD2 0.04 0.06 0.02 -0.04 1.69 1.77 1a8hA1 LYS 110 HD3 0.04 0.01 0.04 -0.04 1.68 1.73 1a8hA1 LYS 110 HE2 0.01 0.05 -0.14 -0.04 2.99 2.88 1a8hA1 LYS 110 HE3 0.03 0.07 -0.13 -0.04 2.99 2.91 1a8hA1 VAL 111 H 0.08 0.44 -0.28 -0.55 8.24 7.94 1a8hA1 VAL 111 HA 0.06 0.19 0.52 -0.75 4.13 4.15 1a8hA1 VAL 111 HB 0.04 0.04 0.09 -0.04 2.12 2.25 1a8hA1 VAL 111 HG13 0.13 -0.04 -0.16 -0.04 0.97 0.86 1a8hA1 VAL 111 HG23 0.10 0.06 -0.12 -0.04 0.95 0.95 1a8hA1 TYR 112 H 0.06 0.52 -0.18 -0.55 8.29 8.13 1a8hA1 TYR 112 HA -0.31 -0.05 0.48 -0.75 4.56 3.92 1a8hA1 TYR 112 HB2 -1.27 -0.04 0.07 -0.04 3.06 1.77 1a8hA1 TYR 112 HB3 -0.51 0.09 0.19 -0.04 2.98 2.71 1a8hA1 TYR 112 HD2 -0.70 0.01 -0.07 -0.04 7.15 6.35 1a8hA1 TYR 112 HE2 -0.38 -0.02 -0.06 -0.04 6.85 6.35 1a8hA1 GLU 113 H -0.03 0.63 -0.10 -0.55 8.60 8.55 1a8hA1 GLU 113 HA -0.29 0.02 0.50 -0.75 4.29 3.77 1a8hA1 GLU 113 HB2 -0.01 0.17 0.15 -0.04 2.09 2.36 1a8hA1 GLU 113 HB3 -0.05 -0.03 0.03 -0.04 1.99 1.90 1a8hA1 GLU 113 HG2 -0.02 -0.06 0.05 -0.04 2.34 2.27 1a8hA1 GLU 113 HG3 0.06 -0.06 0.04 -0.04 2.34 2.33 1a8hA1 ALA 114 H -0.05 0.22 -0.53 -0.55 8.40 7.49 1a8hA1 ALA 114 HA -0.04 0.07 0.53 -0.75 4.34 4.15 1a8hA1 ALA 114 HB3 0.03 0.04 0.15 -0.04 1.41 1.59 1a8hA1 GLY 115 H -0.18 0.29 -0.70 -0.55 8.43 7.29 1a8hA1 GLY 115 HA2 -0.18 0.06 0.33 -0.51 4.01 3.71 1a8hA1 GLY 115 HA3 -0.09 0.07 0.49 -0.51 4.01 3.98 1a8hA1 ASP 116 H 0.04 0.42 -0.12 -0.55 8.40 8.19 1a8hA1 ASP 116 HA 0.11 0.11 0.64 -0.75 4.63 4.74 1a8hA1 ASP 116 HB2 0.28 0.19 0.09 -0.04 2.71 3.24 1a8hA1 ASP 116 HB3 0.53 -0.18 0.14 -0.04 2.70 3.16 1a8hA1 ILE 117 H 0.04 0.19 -0.29 -0.55 8.25 7.64 1a8hA1 ILE 117 HA 0.28 0.40 1.19 -0.75 4.18 5.29 1a8hA1 ILE 117 HB 0.06 -0.03 0.05 -0.04 1.89 1.93 1a8hA1 ILE 117 HG12 0.18 0.04 -0.14 -0.04 1.49 1.52 1a8hA1 ILE 117 HG13 0.19 -0.03 -0.54 -0.04 1.21 0.78 1a8hA1 ILE 117 HG23 0.33 -0.01 -0.19 -0.04 0.93 1.01 1a8hA1 ILE 117 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.71 1a8hA1 TYR 118 H 0.09 0.43 0.29 -0.55 8.29 8.55 1a8hA1 TYR 118 HA 0.20 0.16 0.76 -0.75 4.56 4.93 1a8hA1 TYR 118 HB2 0.08 0.03 0.07 -0.04 3.06 3.19 1a8hA1 TYR 118 HB3 0.06 0.12 -0.24 -0.04 2.98 2.88 1a8hA1 TYR 118 HD2 0.05 0.17 -0.31 -0.04 7.15 7.02 1a8hA1 TYR 118 HE2 -0.12 -0.04 -0.21 -0.04 6.85 6.43 1a8hA1 TYR 119 H 0.32 0.18 0.17 -0.55 8.29 8.41 1a8hA1 TYR 119 HA -0.32 0.09 0.76 -0.75 4.56 4.34 1a8hA1 TYR 119 HB2 -0.32 -0.01 0.05 -0.04 3.06 2.74 1a8hA1 TYR 119 HB3 -0.05 0.01 0.11 -0.04 2.98 3.01 1a8hA1 TYR 119 HD2 -0.87 -0.04 -0.17 -0.04 7.15 6.03 1a8hA1 TYR 119 HE2 -0.18 -0.02 -0.17 -0.04 6.85 6.44 1a8hA1 GLY 120 H -0.49 0.73 0.38 -0.55 8.43 8.50 1a8hA1 GLY 120 HA2 -0.07 0.13 0.62 -0.51 4.01 4.18 1a8hA1 GLY 120 HA3 -0.09 0.01 0.31 -0.51 4.01 3.73 1a8hA1 GLU 121 H -0.08 0.22 0.17 -0.55 8.60 8.37 1a8hA1 GLU 121 HA 0.02 0.23 1.04 -0.75 4.29 4.82 1a8hA1 GLU 121 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.08 1a8hA1 GLU 121 HB3 0.02 0.02 -0.07 -0.04 1.99 1.91 1a8hA1 GLU 121 HG2 -0.03 0.06 -0.21 -0.04 2.34 2.12 1a8hA1 GLU 121 HG3 -0.01 -0.01 -0.21 -0.04 2.34 2.06 1a8hA1 TYR 122 H 0.17 0.62 0.35 -0.55 8.29 8.88 1a8hA1 TYR 122 HA 0.10 0.15 0.93 -0.75 4.56 4.99 1a8hA1 TYR 122 HB2 0.01 -0.03 0.01 -0.04 3.06 3.02 1a8hA1 TYR 122 HB3 -0.23 0.00 0.10 -0.04 2.98 2.80 1a8hA1 TYR 122 HD2 -0.76 -0.03 -0.16 -0.04 7.15 6.16 1a8hA1 TYR 122 HE2 -0.29 -0.02 -0.06 -0.04 6.85 6.44 1a8hA1 GLU 123 H -0.64 0.23 0.23 -0.55 8.60 7.87 1a8hA1 GLU 123 HA 0.02 0.48 1.15 -0.75 4.29 5.18 1a8hA1 GLU 123 HB2 -0.06 -0.03 -0.14 -0.04 2.09 1.82 1a8hA1 GLU 123 HB3 -0.14 -0.02 0.04 -0.04 1.99 1.84 1a8hA1 GLU 123 HG2 -0.00 -0.03 -0.12 -0.04 2.34 2.14 1a8hA1 GLU 123 HG3 0.04 0.05 -0.04 -0.04 2.34 2.36 1a8hA1 GLY 124 H 0.21 0.38 0.35 -0.55 8.43 8.83 1a8hA1 GLY 124 HA2 0.11 -0.00 0.35 -0.51 4.01 3.95 1a8hA1 GLY 124 HA3 0.18 0.16 0.67 -0.51 4.01 4.50 1a8hA1 LEU 125 H 0.27 0.18 0.18 -0.55 8.37 8.45 1a8hA1 LEU 125 HA 0.21 0.06 0.27 -0.75 4.35 4.13 1a8hA1 LEU 125 HB2 0.27 0.13 0.07 -0.04 1.64 2.08 1a8hA1 LEU 125 HB3 0.19 0.01 -0.11 -0.04 1.64 1.68 1a8hA1 LEU 125 HG 0.16 -0.07 0.06 -0.04 1.64 1.75 1a8hA1 LEU 125 HD13 0.14 0.01 -0.20 -0.04 0.93 0.83 1a8hA1 LEU 125 HD23 0.11 0.01 -0.12 -0.04 0.89 0.85 1a8hA1 TYR 126 H 0.21 0.46 0.29 -0.55 8.29 8.70 1a8hA1 TYR 126 HA -0.13 0.20 0.95 -0.75 4.56 4.84 1a8hA1 TYR 126 HB2 -0.29 0.07 -0.17 -0.04 3.06 2.63 1a8hA1 TYR 126 HB3 -0.10 0.04 0.03 -0.04 2.98 2.90 1a8hA1 TYR 126 HD2 -1.24 -0.03 -0.36 -0.04 7.15 5.48 1a8hA1 TYR 126 HE2 -0.32 0.01 -0.25 -0.04 6.85 6.26 1a8hA1 CYS 127 H -0.45 0.48 0.22 -0.55 8.50 8.20 1a8hA1 CYS 127 HA -0.00 0.23 0.97 -0.75 4.58 5.03 1a8hA1 CYS 127 HB2 0.10 0.10 0.00 -0.04 2.97 3.13 1a8hA1 CYS 127 HB3 0.09 0.00 0.19 -0.04 2.97 3.21 1a8hA1 VAL 128 H 0.00 0.28 0.13 -0.55 8.24 8.11 1a8hA1 VAL 128 HA 0.06 0.10 0.35 -0.75 4.13 3.88 1a8hA1 VAL 128 HB 0.02 0.06 0.02 -0.04 2.12 2.17 1a8hA1 VAL 128 HG13 0.10 0.02 0.02 -0.04 0.97 1.06 1a8hA1 VAL 128 HG23 -0.02 0.02 0.04 -0.04 0.95 0.95 1a8hA1 SER 129 H -0.13 0.02 -0.22 -0.55 8.46 7.58 1a8hA1 SER 129 HA -0.18 0.17 0.48 -0.75 4.49 4.21 1a8hA1 SER 129 HB2 -0.78 -0.08 -0.01 -0.04 3.95 3.05 1a8hA1 SER 129 HB3 -1.12 0.05 -0.04 -0.04 3.93 2.78 1a8hA1 CYS 130 H -0.03 -0.04 -0.21 -0.55 8.50 7.67 1a8hA1 CYS 130 HA 0.14 0.12 0.48 -0.75 4.58 4.57 1a8hA1 CYS 130 HB2 0.05 -0.02 0.12 -0.04 2.97 3.08 1a8hA1 CYS 130 HB3 0.04 -0.00 -0.08 -0.04 2.97 2.88 1a8hA1 GLU 131 H -0.29 0.60 0.01 -0.55 8.60 8.37 1a8hA1 GLU 131 HA -0.28 0.00 0.25 -0.75 4.29 3.50 1a8hA1 GLU 131 HB2 -0.03 0.32 0.28 -0.04 2.09 2.61 1a8hA1 GLU 131 HB3 0.01 -0.08 0.24 -0.04 1.99 2.11 1a8hA1 GLU 131 HG2 -0.02 0.13 -0.24 -0.04 2.34 2.17 1a8hA1 GLU 131 HG3 0.00 0.05 -0.14 -0.04 2.34 2.21 1a8hA1 ARG 132 H -0.65 0.16 0.05 -0.55 8.46 7.47 1a8hA1 ARG 132 HA -0.17 0.13 0.58 -0.75 4.34 4.13 1a8hA1 ARG 132 HB2 -0.08 -0.01 0.03 -0.04 1.90 1.81 1a8hA1 ARG 132 HB3 -0.15 0.02 -0.40 -0.04 1.80 1.23 1a8hA1 ARG 132 HG2 -0.69 -0.08 -0.52 -0.04 1.67 0.34 1a8hA1 ARG 132 HG3 -0.39 0.16 -0.10 -0.04 1.67 1.29 1a8hA1 ARG 132 HD2 -0.11 -0.01 -0.11 -0.04 3.22 2.95 1a8hA1 ARG 132 HD3 -0.57 -0.04 -0.11 -0.04 3.22 2.46 1a8hA1 PHE 133 H 0.14 0.12 0.10 -0.55 8.34 8.15 1a8hA1 PHE 133 HA 0.13 0.29 0.86 -0.75 4.62 5.14 1a8hA1 PHE 133 HB2 0.07 -0.07 0.05 -0.04 3.15 3.15 1a8hA1 PHE 133 HB3 0.28 0.06 -0.04 -0.04 3.06 3.32 1a8hA1 PHE 133 HD2 0.20 0.00 -0.25 -0.04 7.28 7.19 1a8hA1 PHE 133 HE2 0.14 0.09 -0.19 -0.04 7.38 7.38 1a8hA1 PHE 133 HZ 0.04 -0.01 -0.40 -0.04 7.32 6.92 1a8hA1 TYR 134 H 0.38 0.64 0.25 -0.55 8.29 9.01 1a8hA1 TYR 134 HA 0.16 0.14 0.84 -0.75 4.56 4.95 1a8hA1 TYR 134 HB2 0.10 -0.02 -0.13 -0.04 3.06 2.97 1a8hA1 TYR 134 HB3 0.10 0.07 -0.07 -0.04 2.98 3.04 1a8hA1 TYR 134 HD2 0.03 -0.04 -0.11 -0.04 7.15 6.99 1a8hA1 TYR 134 HE2 -0.00 -0.04 -0.04 -0.04 6.85 6.73 1a8hA1 THR 135 H 0.30 0.11 0.14 -0.55 8.28 8.29 1a8hA1 THR 135 HA 0.20 0.24 0.92 -0.75 4.39 5.00 1a8hA1 THR 135 HB 0.16 0.01 0.16 -0.04 4.32 4.61 1a8hA1 THR 135 HG23 0.22 0.04 -0.07 -0.04 1.22 1.36 1a8hA1 GLU 136 H 0.12 0.19 0.16 -0.55 8.60 8.52 1a8hA1 GLU 136 HA 0.09 0.10 0.38 -0.75 4.29 4.10 1a8hA1 GLU 136 HB2 0.08 -0.02 0.22 -0.04 2.09 2.34 1a8hA1 GLU 136 HB3 0.07 0.06 0.07 -0.04 1.99 2.15 1a8hA1 GLU 136 HG2 0.06 0.04 0.06 -0.04 2.34 2.46 1a8hA1 GLU 136 HG3 0.05 0.04 0.05 -0.04 2.34 2.43 1a8hA1 LYS 137 H 0.09 0.07 -0.03 -0.55 8.42 8.00 1a8hA1 LYS 137 HA 0.06 0.12 0.37 -0.75 4.32 4.11 1a8hA1 LYS 137 HB2 0.07 0.03 0.10 -0.04 1.87 2.03 1a8hA1 LYS 137 HB3 0.10 -0.08 0.07 -0.04 1.79 1.83 1a8hA1 LYS 137 HG2 0.08 0.01 -0.33 -0.04 1.46 1.18 1a8hA1 LYS 137 HG3 0.06 0.03 0.01 -0.04 1.46 1.52 1a8hA1 LYS 137 HD2 0.07 0.02 -0.01 -0.04 1.69 1.72 1a8hA1 LYS 137 HD3 0.08 0.01 0.01 -0.04 1.68 1.73 1a8hA1 LYS 137 HE2 0.10 0.02 -0.00 -0.04 2.99 3.07 1a8hA1 LYS 137 HE3 0.11 -0.05 -0.05 -0.04 2.99 2.96 1a8hA1 GLU 138 H 0.13 -0.05 -0.39 -0.55 8.60 7.74 1a8hA1 GLU 138 HA 0.11 0.05 0.37 -0.75 4.29 4.06 1a8hA1 GLU 138 HB2 0.26 -0.16 0.15 -0.04 2.09 2.30 1a8hA1 GLU 138 HB3 0.38 0.02 0.04 -0.04 1.99 2.39 1a8hA1 GLU 138 HG2 0.19 0.04 0.06 -0.04 2.34 2.59 1a8hA1 GLU 138 HG3 0.17 -0.04 0.03 -0.04 2.34 2.46 1a8hA1 LEU 139 H 0.06 0.44 -0.37 -0.55 8.37 7.95 1a8hA1 LEU 139 HA -0.13 0.04 0.56 -0.75 4.35 4.07 1a8hA1 LEU 139 HB2 0.02 0.04 0.10 -0.04 1.64 1.75 1a8hA1 LEU 139 HB3 -0.03 0.06 -0.37 -0.04 1.64 1.25 1a8hA1 LEU 139 HG 0.08 0.24 -0.12 -0.04 1.64 1.80 1a8hA1 LEU 139 HD13 0.05 0.02 -0.17 -0.04 0.93 0.79 1a8hA1 LEU 139 HD23 -0.13 -0.03 -0.30 -0.04 0.89 0.38 1a8hA1 VAL 140 H -0.08 0.23 0.07 -0.55 8.24 7.91 1a8hA1 VAL 140 HA -0.01 0.06 0.44 -0.75 4.13 3.87 1a8hA1 VAL 140 HB -0.02 -0.02 0.10 -0.04 2.12 2.14 1a8hA1 VAL 140 HG13 -0.03 0.00 0.07 -0.04 0.97 0.96 1a8hA1 VAL 140 HG23 -0.05 0.01 -0.13 -0.04 0.95 0.74 1a8hA1 GLU 141 H 0.00 0.62 0.21 -0.55 8.60 8.89 1a8hA1 GLU 141 HA 0.01 -0.00 0.34 -0.75 4.29 3.88 1a8hA1 GLU 141 HB2 -0.00 -0.05 -0.30 -0.04 2.09 1.70 1a8hA1 GLU 141 HB3 -0.00 0.05 0.28 -0.04 1.99 2.28 1a8hA1 GLU 141 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1a8hA1 GLU 141 HG3 0.01 -0.01 0.02 -0.04 2.34 2.31 1a8hA1 GLY 142 H 0.01 0.15 -0.13 -0.55 8.43 7.92 1a8hA1 GLY 142 HA2 0.02 -0.04 0.32 -0.51 4.01 3.80 1a8hA1 GLY 142 HA3 0.01 0.16 0.55 -0.51 4.01 4.22 1a8hA1 LEU 143 H -0.02 0.42 -0.63 -0.55 8.37 7.61 1a8hA1 LEU 143 HA -0.02 0.10 0.63 -0.75 4.35 4.31 1a8hA1 LEU 143 HB2 -0.02 0.09 -0.20 -0.04 1.64 1.46 1a8hA1 LEU 143 HB3 -0.02 -0.06 -0.44 -0.04 1.64 1.08 1a8hA1 LEU 143 HG -0.00 -0.00 -0.13 -0.04 1.64 1.46 1a8hA1 LEU 143 HD13 -0.00 0.06 -0.07 -0.04 0.93 0.88 1a8hA1 LEU 143 HD23 0.00 -0.03 -0.28 -0.04 0.89 0.55 1a8hA1 CYS 144 H -0.05 0.63 0.14 -0.55 8.50 8.66 1a8hA1 CYS 144 HA -0.35 0.05 0.45 -0.75 4.58 3.97 1a8hA1 CYS 144 HB2 -0.11 -0.04 0.07 -0.04 2.97 2.85 1a8hA1 CYS 144 HB3 -0.02 -0.11 0.20 -0.04 2.97 3.00 1a8hA1 PRO 145 HA -0.08 0.07 0.44 -0.51 4.44 4.36 1a8hA1 PRO 145 HB2 -0.06 -0.08 0.13 -0.04 2.28 2.22 1a8hA1 PRO 145 HB3 -0.05 0.03 0.14 -0.04 2.02 2.10 1a8hA1 PRO 145 HG2 -0.10 -0.03 0.14 -0.04 2.03 1.99 1a8hA1 PRO 145 HG3 -0.12 0.36 0.28 -0.04 2.03 2.50 1a8hA1 PRO 145 HD2 -0.84 0.01 0.19 -0.04 3.68 3.00 1a8hA1 PRO 145 HD3 -0.50 0.16 0.25 -0.04 3.65 3.51 1a8hA1 ILE 146 H -0.14 0.05 -0.07 -0.55 8.25 7.55 1a8hA1 ILE 146 HA -0.15 0.19 0.67 -0.75 4.18 4.14 1a8hA1 ILE 146 HB -0.67 -0.01 -0.09 -0.04 1.89 1.09 1a8hA1 ILE 146 HG12 -0.08 0.05 -0.04 -0.04 1.49 1.38 1a8hA1 ILE 146 HG13 -0.06 -0.07 0.05 -0.04 1.21 1.09 1a8hA1 ILE 146 HG23 -0.29 -0.01 0.05 -0.04 0.93 0.64 1a8hA1 ILE 146 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 1a8hA1 HIS 147 H -0.19 0.17 0.07 -0.55 8.41 7.91 1a8hA1 HIS 147 HA -0.01 0.05 0.33 -0.75 4.63 4.25 1a8hA1 HIS 147 HB2 -0.02 0.13 0.05 -0.04 3.26 3.38 1a8hA1 HIS 147 HB3 -0.01 0.01 0.04 -0.04 3.20 3.20 1a8hA1 HIS 147 HD2 0.00 0.06 -0.01 -0.04 6.97 6.97 1a8hA1 HIS 147 HE1 0.02 0.05 -0.34 -0.04 7.75 7.43 1a8hA1 GLY 148 H -0.02 0.43 -1.41 -0.55 8.43 6.89 1a8hA1 GLY 148 HA2 -0.02 0.27 0.20 -0.51 4.01 3.95 1a8hA1 GLY 148 HA3 -0.00 -0.04 0.26 -0.51 4.01 3.72 1a8hA1 ARG 149 H 0.03 0.08 -0.17 -0.55 8.46 7.85 1a8hA1 ARG 149 HA 0.01 0.25 0.89 -0.75 4.34 4.75 1a8hA1 ARG 149 HB2 0.01 0.06 0.07 -0.04 1.90 2.00 1a8hA1 ARG 149 HB3 0.03 0.11 -0.07 -0.04 1.80 1.82 1a8hA1 ARG 149 HG2 0.01 -0.04 -0.05 -0.04 1.67 1.56 1a8hA1 ARG 149 HG3 0.07 -0.08 -0.01 -0.04 1.67 1.61 1a8hA1 ARG 149 HD2 -0.01 -0.30 -0.03 -0.04 3.22 2.83 1a8hA1 ARG 149 HD3 0.01 0.07 -0.43 -0.04 3.22 2.83 1a8hA1 PRO 150 HA 0.01 0.07 0.51 -0.51 4.44 4.52 1a8hA1 PRO 150 HB2 0.02 0.02 0.00 -0.04 2.28 2.28 1a8hA1 PRO 150 HB3 0.02 0.06 0.08 -0.04 2.02 2.13 1a8hA1 PRO 150 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1a8hA1 PRO 150 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1a8hA1 PRO 150 HD2 0.01 0.07 0.20 -0.04 3.68 3.93 1a8hA1 PRO 150 HD3 0.01 0.20 0.26 -0.04 3.65 4.08 1a8hA1 VAL 151 H 0.03 0.21 0.23 -0.55 8.24 8.16 1a8hA1 VAL 151 HA 0.05 0.16 0.82 -0.75 4.13 4.40 1a8hA1 VAL 151 HB 0.12 -0.09 -0.11 -0.04 2.12 2.00 1a8hA1 VAL 151 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.75 1a8hA1 VAL 151 HG23 0.06 0.03 -0.04 -0.04 0.95 0.96 1a8hA1 GLU 152 H 0.11 0.62 0.39 -0.55 8.60 9.18 1a8hA1 GLU 152 HA 0.07 0.16 0.96 -0.75 4.29 4.73 1a8hA1 GLU 152 HB2 0.08 0.02 0.01 -0.04 2.09 2.15 1a8hA1 GLU 152 HB3 0.06 0.01 0.09 -0.04 1.99 2.11 1a8hA1 GLU 152 HG2 0.04 0.03 -0.12 -0.04 2.34 2.24 1a8hA1 GLU 152 HG3 0.05 -0.07 -0.53 -0.04 2.34 1.75 1a8hA1 ARG 153 H 0.08 0.13 0.15 -0.55 8.46 8.26 1a8hA1 ARG 153 HA 0.15 0.12 0.36 -0.75 4.34 4.21 1a8hA1 ARG 153 HB2 0.06 -0.01 0.15 -0.04 1.90 2.07 1a8hA1 ARG 153 HB3 0.07 0.02 -0.04 -0.04 1.80 1.81 1a8hA1 ARG 153 HG2 0.09 -0.04 -0.06 -0.04 1.67 1.61 1a8hA1 ARG 153 HG3 0.06 0.03 0.02 -0.04 1.67 1.73 1a8hA1 ARG 153 HD2 0.04 0.03 -0.03 -0.04 3.22 3.22 1a8hA1 ARG 153 HD3 0.07 -0.01 -0.04 -0.04 3.22 3.20 1a8hA1 ARG 154 H 0.22 0.50 0.43 -0.55 8.46 9.05 1a8hA1 ARG 154 HA 0.05 0.10 0.72 -0.75 4.34 4.46 1a8hA1 ARG 154 HB2 -0.01 0.05 -0.13 -0.04 1.90 1.76 1a8hA1 ARG 154 HB3 -0.21 0.02 -0.11 -0.04 1.80 1.46 1a8hA1 ARG 154 HG2 -0.16 0.01 0.04 -0.04 1.67 1.52 1a8hA1 ARG 154 HG3 -0.02 0.09 0.15 -0.04 1.67 1.85 1a8hA1 ARG 154 HD2 0.03 0.02 -0.14 -0.04 3.22 3.08 1a8hA1 ARG 154 HD3 0.01 -0.03 -0.14 -0.04 3.22 3.01 1a8hA1 LYS 155 H 0.03 0.20 0.21 -0.55 8.42 8.31 1a8hA1 LYS 155 HA 0.14 0.52 1.17 -0.75 4.32 5.40 1a8hA1 LYS 155 HB2 0.05 -0.02 -0.00 -0.04 1.87 1.85 1a8hA1 LYS 155 HB3 0.04 -0.02 -0.05 -0.04 1.79 1.72 1a8hA1 LYS 155 HG2 0.03 0.01 -0.03 -0.04 1.46 1.43 1a8hA1 LYS 155 HG3 0.03 -0.06 0.13 -0.04 1.46 1.52 1a8hA1 LYS 155 HD2 0.04 0.02 -0.43 -0.04 1.69 1.27 1a8hA1 LYS 155 HD3 0.04 -0.01 -0.13 -0.04 1.68 1.54 1a8hA1 LYS 155 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1a8hA1 LYS 155 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1a8hA1 GLU 156 H 0.14 0.45 0.34 -0.55 8.60 8.98 1a8hA1 GLU 156 HA 0.07 0.09 0.71 -0.75 4.29 4.41 1a8hA1 GLU 156 HB2 0.13 0.08 -0.18 -0.04 2.09 2.07 1a8hA1 GLU 156 HB3 0.32 -0.03 -0.06 -0.04 1.99 2.19 1a8hA1 GLU 156 HG2 0.09 0.17 -0.27 -0.04 2.34 2.29 1a8hA1 GLU 156 HG3 0.05 -0.03 0.08 -0.04 2.34 2.39 1a8hA1 GLY 157 H 0.10 0.13 0.16 -0.55 8.43 8.27 1a8hA1 GLY 157 HA2 -0.15 0.23 0.67 -0.51 4.01 4.25 1a8hA1 GLY 157 HA3 0.18 -0.00 0.38 -0.51 4.01 4.05 1a8hA1 ASN 158 H -0.29 0.61 0.36 -0.55 8.53 8.66 1a8hA1 ASN 158 HA 0.10 0.12 0.76 -0.75 4.76 4.98 1a8hA1 ASN 158 HB2 -0.25 -0.05 -0.07 -0.04 2.88 2.48 1a8hA1 ASN 158 HB3 -0.55 -0.01 -0.02 -0.04 2.79 2.18 1a8hA1 ASN 158 HD21 -0.03 -0.10 -0.03 -0.04 7.03 6.82 1a8hA1 ASN 158 HD22 0.08 0.47 -0.08 -0.04 7.74 8.17 1a8hA1 TYR 159 H 0.11 0.09 0.12 -0.55 8.29 8.06 1a8hA1 TYR 159 HA 0.04 0.22 0.82 -0.75 4.56 4.89 1a8hA1 TYR 159 HB2 0.04 -0.10 0.03 -0.04 3.06 3.00 1a8hA1 TYR 159 HB3 0.18 0.11 -0.09 -0.04 2.98 3.14 1a8hA1 TYR 159 HD2 0.02 -0.01 -0.22 -0.04 7.15 6.90 1a8hA1 TYR 159 HE2 -0.15 0.02 -0.13 -0.04 6.85 6.55 1a8hA1 PHE 160 H -0.04 0.85 0.39 -0.55 8.34 8.98 1a8hA1 PHE 160 HA 0.01 0.26 1.15 -0.75 4.62 5.28 1a8hA1 PHE 160 HB2 -1.35 0.03 -0.06 -0.04 3.15 1.73 1a8hA1 PHE 160 HB3 -0.18 -0.05 -0.13 -0.04 3.06 2.66 1a8hA1 PHE 160 HD2 -0.19 0.03 -0.37 -0.04 7.28 6.70 1a8hA1 PHE 160 HE2 0.01 -0.02 -0.30 -0.04 7.38 7.03 1a8hA1 PHE 160 HZ 0.12 0.00 -0.40 -0.04 7.32 7.01 1a8hA1 PHE 161 H 0.34 0.52 0.34 -0.55 8.34 8.99 1a8hA1 PHE 161 HA 0.18 0.42 0.97 -0.75 4.62 5.43 1a8hA1 PHE 161 HB2 0.18 0.01 -0.03 -0.04 3.15 3.26 1a8hA1 PHE 161 HB3 0.23 -0.06 0.17 -0.04 3.06 3.36 1a8hA1 PHE 161 HD2 0.19 0.02 -0.05 -0.04 7.28 7.40 1a8hA1 PHE 161 HE2 0.15 0.02 -0.15 -0.04 7.38 7.37 1a8hA1 PHE 161 HZ -0.11 0.21 -0.21 -0.04 7.32 7.18 1a8hA1 ARG 162 H 0.10 0.84 0.25 -0.55 8.46 9.10 1a8hA1 ARG 162 HA 0.01 -0.08 0.51 -0.75 4.34 4.03 1a8hA1 ARG 162 HB2 -0.07 0.09 0.26 -0.04 1.90 2.13 1a8hA1 ARG 162 HB3 -0.10 -0.10 0.10 -0.04 1.80 1.67 1a8hA1 ARG 162 HG2 0.08 -0.09 -0.04 -0.04 1.67 1.58 1a8hA1 ARG 162 HG3 0.25 0.18 -0.06 -0.04 1.67 2.00 1a8hA1 ARG 162 HD2 0.01 0.05 0.08 -0.04 3.22 3.32 1a8hA1 ARG 162 HD3 -0.08 -0.08 0.01 -0.04 3.22 3.04 1a8hA1 MET 163 H -0.19 0.26 0.41 -0.55 8.47 8.40 1a8hA1 MET 163 HA -0.31 0.18 0.52 -0.75 4.52 4.15 1a8hA1 MET 163 HB2 -0.07 -0.04 0.05 -0.04 2.15 2.05 1a8hA1 MET 163 HB3 -0.03 0.20 0.17 -0.04 2.03 2.33 1a8hA1 MET 163 HG2 0.12 0.01 -0.22 -0.04 2.63 2.51 1a8hA1 MET 163 HG3 0.20 0.02 -0.01 -0.04 2.56 2.72 1a8hA1 MET 163 HE3 -0.07 0.04 -0.18 -0.04 2.10 1.84 1a8hA1 GLU 164 H -0.04 0.07 -0.06 -0.55 8.60 8.02 1a8hA1 GLU 164 HA 0.04 0.06 0.36 -0.75 4.29 3.99 1a8hA1 GLU 164 HB2 0.01 -0.05 -0.01 -0.04 2.09 1.99 1a8hA1 GLU 164 HB3 -0.03 -0.02 -0.00 -0.04 1.99 1.89 1a8hA1 GLU 164 HG2 -0.01 0.00 -0.02 -0.04 2.34 2.27 1a8hA1 GLU 164 HG3 -0.02 0.08 -0.23 -0.04 2.34 2.13 1a8hA1 LYS 165 H -0.12 0.06 -0.40 -0.55 8.42 7.41 1a8hA1 LYS 165 HA -0.13 0.03 0.31 -0.75 4.32 3.78 1a8hA1 LYS 165 HB2 -0.21 -0.03 0.06 -0.04 1.87 1.65 1a8hA1 LYS 165 HB3 -0.29 0.03 -0.00 -0.04 1.79 1.49 1a8hA1 LYS 165 HG2 -1.13 0.06 -0.42 -0.04 1.46 -0.07 1a8hA1 LYS 165 HG3 -0.40 -0.03 -0.02 -0.04 1.46 0.96 1a8hA1 LYS 165 HD2 -0.26 -0.05 0.00 -0.04 1.69 1.34 1a8hA1 LYS 165 HD3 -0.54 0.10 -0.00 -0.04 1.68 1.20 1a8hA1 LYS 165 HE2 -0.17 0.06 -0.03 -0.04 2.99 2.81 1a8hA1 LYS 165 HE3 -0.50 -0.01 -0.05 -0.04 2.99 2.39 1a8hA1 TYR 166 H 0.04 0.44 -0.62 -0.55 8.29 7.60 1a8hA1 TYR 166 HA 0.12 0.12 0.75 -0.75 4.56 4.80 1a8hA1 TYR 166 HB2 0.10 0.14 0.11 -0.04 3.06 3.37 1a8hA1 TYR 166 HB3 0.25 -0.07 0.14 -0.04 2.98 3.25 1a8hA1 TYR 166 HD2 -0.18 -0.00 0.05 -0.04 7.15 6.98 1a8hA1 TYR 166 HE2 -0.08 0.01 -0.04 -0.04 6.85 6.70 1a8hA1 ARG 167 H 0.12 0.62 -0.05 -0.55 8.46 8.60 1a8hA1 ARG 167 HA 0.17 0.00 0.39 -0.75 4.34 4.16 1a8hA1 ARG 167 HB2 0.09 -0.10 0.20 -0.04 1.90 2.05 1a8hA1 ARG 167 HB3 0.07 0.05 0.13 -0.04 1.80 2.01 1a8hA1 ARG 167 HG2 0.06 0.04 -0.14 -0.04 1.67 1.59 1a8hA1 ARG 167 HG3 0.08 -0.06 0.08 -0.04 1.67 1.73 1a8hA1 ARG 167 HD2 0.05 0.36 -0.13 -0.04 3.22 3.45 1a8hA1 ARG 167 HD3 0.06 -0.26 0.06 -0.04 3.22 3.04 1a8hA1 PRO 168 HA 0.06 0.07 0.41 -0.51 4.44 4.46 1a8hA1 PRO 168 HB2 0.11 0.01 0.05 -0.04 2.28 2.42 1a8hA1 PRO 168 HB3 0.06 0.02 0.06 -0.04 2.02 2.11 1a8hA1 PRO 168 HG2 0.03 0.08 0.06 -0.04 2.03 2.16 1a8hA1 PRO 168 HG3 0.03 0.01 0.05 -0.04 2.03 2.08 1a8hA1 PRO 168 HD2 0.09 0.23 -0.24 -0.04 3.68 3.72 1a8hA1 PRO 168 HD3 0.06 0.11 0.10 -0.04 3.65 3.87 1a8hA1 TRP 169 H 0.34 0.19 -0.21 -0.55 7.97 7.74 1a8hA1 TRP 169 HA 0.07 0.01 0.37 -0.75 4.62 4.31 1a8hA1 TRP 169 HB2 0.10 -0.02 0.09 -0.04 3.23 3.35 1a8hA1 TRP 169 HB3 0.14 0.12 0.14 -0.04 3.23 3.59 1a8hA1 TRP 169 HD1 0.09 -0.02 -0.01 -0.04 7.22 7.24 1a8hA1 TRP 169 HE1 0.11 0.02 -0.04 -0.04 10.20 10.25 1a8hA1 TRP 169 HE3 0.09 0.13 0.03 -0.04 7.59 7.80 1a8hA1 TRP 169 HZ2 -0.46 0.01 -0.04 -0.04 7.44 6.91 1a8hA1 TRP 169 HZ3 -0.10 -0.07 -0.33 -0.04 7.13 6.60 1a8hA1 TRP 169 HH2 -0.38 0.04 -0.06 -0.04 7.19 6.76 1a8hA1 LEU 170 H 0.32 0.56 -0.08 -0.55 8.37 8.62 1a8hA1 LEU 170 HA -1.23 0.00 0.40 -0.75 4.35 2.77 1a8hA1 LEU 170 HB2 0.26 0.11 0.11 -0.04 1.64 2.08 1a8hA1 LEU 170 HB3 0.02 0.04 0.08 -0.04 1.64 1.73 1a8hA1 LEU 170 HG 0.16 -0.03 -0.03 -0.04 1.64 1.69 1a8hA1 LEU 170 HD13 0.05 0.04 0.02 -0.04 0.93 0.99 1a8hA1 LEU 170 HD23 -0.42 -0.01 0.03 -0.04 0.89 0.46 1a8hA1 GLN 171 H -0.03 0.72 -0.05 -0.55 8.47 8.56 1a8hA1 GLN 171 HA -0.05 -0.02 0.38 -0.75 4.36 3.92 1a8hA1 GLN 171 HB2 0.01 0.16 0.15 -0.04 2.15 2.43 1a8hA1 GLN 171 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 1a8hA1 GLN 171 HG2 -0.02 -0.06 -0.08 -0.04 2.40 2.21 1a8hA1 GLN 171 HG3 -0.01 -0.04 0.00 -0.04 2.39 2.30 1a8hA1 GLN 171 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.89 1a8hA1 GLN 171 HE22 0.00 -0.05 -0.10 -0.04 7.69 7.50 1a8hA1 GLU 172 H -0.09 0.50 -0.11 -0.55 8.60 8.35 1a8hA1 GLU 172 HA -0.08 -0.00 0.42 -0.75 4.29 3.88 1a8hA1 GLU 172 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.11 1a8hA1 GLU 172 HB3 -0.08 0.14 0.11 -0.04 1.99 2.12 1a8hA1 GLU 172 HG2 -0.07 0.01 -0.13 -0.04 2.34 2.10 1a8hA1 GLU 172 HG3 -0.04 -0.04 0.04 -0.04 2.34 2.25 1a8hA1 TYR 173 H -0.36 0.53 -0.14 -0.55 8.29 7.78 1a8hA1 TYR 173 HA -0.27 0.01 0.45 -0.75 4.56 3.99 1a8hA1 TYR 173 HB2 -1.24 0.05 0.10 -0.04 3.06 1.93 1a8hA1 TYR 173 HB3 -0.78 0.08 0.15 -0.04 2.98 2.39 1a8hA1 TYR 173 HD2 -0.16 0.00 -0.14 -0.04 7.15 6.80 1a8hA1 TYR 173 HE2 -0.05 0.02 -0.02 -0.04 6.85 6.76 1a8hA1 ILE 174 H -0.13 0.60 -0.07 -0.55 8.25 8.11 1a8hA1 ILE 174 HA -0.03 0.09 0.48 -0.75 4.18 3.96 1a8hA1 ILE 174 HB -0.05 0.13 0.11 -0.04 1.89 2.03 1a8hA1 ILE 174 HG12 0.00 -0.04 0.04 -0.04 1.49 1.45 1a8hA1 ILE 174 HG13 -0.09 0.26 0.11 -0.04 1.21 1.44 1a8hA1 ILE 174 HG23 -0.01 -0.03 -0.01 -0.04 0.93 0.84 1a8hA1 ILE 174 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 1a8hA1 GLN 175 H -0.11 0.31 -0.31 -0.55 8.47 7.81 1a8hA1 GLN 175 HA -0.06 0.01 0.42 -0.75 4.36 3.98 1a8hA1 GLN 175 HB2 -0.07 0.06 0.19 -0.04 2.15 2.29 1a8hA1 GLN 175 HB3 -0.06 -0.04 -0.03 -0.04 2.02 1.85 1a8hA1 GLN 175 HG2 -0.04 -0.06 0.03 -0.04 2.40 2.29 1a8hA1 GLN 175 HG3 -0.04 -0.01 0.01 -0.04 2.39 2.31 1a8hA1 GLN 175 HE21 -0.02 -0.04 -0.06 -0.04 6.97 6.81 1a8hA1 GLN 175 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.57 1a8hA1 GLU 176 H -0.19 0.42 -0.28 -0.55 8.60 8.01 1a8hA1 GLU 176 HA -0.11 0.03 0.62 -0.75 4.29 4.07 1a8hA1 GLU 176 HB2 -0.25 0.16 0.19 -0.04 2.09 2.15 1a8hA1 GLU 176 HB3 -0.25 -0.04 0.02 -0.04 1.99 1.68 1a8hA1 GLU 176 HG2 -0.09 -0.05 0.07 -0.04 2.34 2.23 1a8hA1 GLU 176 HG3 -0.09 -0.03 -0.01 -0.04 2.34 2.17 1a8hA1 ASN 177 H -0.21 0.29 -0.41 -0.55 8.53 7.65 1a8hA1 ASN 177 HA -0.14 0.14 0.91 -0.75 4.76 4.91 1a8hA1 ASN 177 HB2 -0.25 0.04 0.23 -0.04 2.88 2.85 1a8hA1 ASN 177 HB3 -0.15 -0.08 0.14 -0.04 2.79 2.66 1a8hA1 ASN 177 HD21 -1.08 -0.10 -0.05 -0.04 7.03 5.76 1a8hA1 ASN 177 HD22 -1.01 0.78 0.15 -0.04 7.74 7.61 1a8hA1 PRO 178 HA -0.03 0.15 0.51 -0.51 4.44 4.57 1a8hA1 PRO 178 HB2 -0.02 -0.03 0.04 -0.04 2.28 2.24 1a8hA1 PRO 178 HB3 -0.03 0.05 0.09 -0.04 2.02 2.09 1a8hA1 PRO 178 HG2 -0.02 -0.01 0.00 -0.04 2.03 1.96 1a8hA1 PRO 178 HG3 -0.03 0.02 0.02 -0.04 2.03 2.00 1a8hA1 PRO 178 HD2 -0.06 0.12 0.12 -0.04 3.68 3.81 1a8hA1 PRO 178 HD3 -0.07 0.24 -0.32 -0.04 3.65 3.46 1a8hA1 ASP 179 H -0.01 0.09 -0.37 -0.55 8.40 7.56 1a8hA1 ASP 179 HA 0.03 0.19 0.67 -0.75 4.63 4.77 1a8hA1 ASP 179 HB2 0.06 0.02 -0.01 -0.04 2.71 2.74 1a8hA1 ASP 179 HB3 0.19 0.03 0.04 -0.04 2.70 2.92 1a8hA1 LEU 180 H 0.00 0.29 -0.26 -0.55 8.37 7.85 1a8hA1 LEU 180 HA 0.01 0.24 0.41 -0.75 4.35 4.25 1a8hA1 LEU 180 HB2 0.02 0.29 0.22 -0.04 1.64 2.13 1a8hA1 LEU 180 HB3 0.07 -0.12 0.09 -0.04 1.64 1.64 1a8hA1 LEU 180 HG 0.18 0.01 0.00 -0.04 1.64 1.80 1a8hA1 LEU 180 HD13 0.08 -0.04 -0.10 -0.04 0.93 0.83 1a8hA1 LEU 180 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.78 1a8hA1 ILE 181 H 0.06 0.18 -0.19 -0.55 8.25 7.75 1a8hA1 ILE 181 HA 0.06 0.15 0.84 -0.75 4.18 4.48 1a8hA1 ILE 181 HB 0.07 -0.01 0.11 -0.04 1.89 2.01 1a8hA1 ILE 181 HG12 0.12 -0.01 -0.07 -0.04 1.49 1.49 1a8hA1 ILE 181 HG13 0.11 -0.02 -0.10 -0.04 1.21 1.16 1a8hA1 ILE 181 HG23 0.07 -0.01 -0.20 -0.04 0.93 0.75 1a8hA1 ILE 181 HD13 0.07 0.01 0.01 -0.04 0.88 0.93 1a8hA1 ARG 182 H -0.03 0.30 0.10 -0.55 8.46 8.28 1a8hA1 ARG 182 HA -0.06 0.09 0.25 -0.75 4.34 3.87 1a8hA1 ARG 182 HB2 -0.17 0.02 0.12 -0.04 1.90 1.84 1a8hA1 ARG 182 HB3 -0.07 -0.05 0.17 -0.04 1.80 1.81 1a8hA1 ARG 182 HG2 -0.38 -0.01 -0.02 -0.04 1.67 1.22 1a8hA1 ARG 182 HG3 -0.19 -0.02 -0.05 -0.04 1.67 1.37 1a8hA1 ARG 182 HD2 -0.22 -0.01 0.04 -0.04 3.22 2.99 1a8hA1 ARG 182 HD3 -0.55 0.06 0.03 -0.04 3.22 2.72 1a8hA1 PRO 183 HA 0.05 0.05 0.57 -0.51 4.44 4.60 1a8hA1 PRO 183 HB2 0.67 -0.17 0.20 -0.04 2.28 2.93 1a8hA1 PRO 183 HB3 0.18 0.07 0.19 -0.04 2.02 2.42 1a8hA1 PRO 183 HG2 -0.03 0.19 0.24 -0.04 2.03 2.39 1a8hA1 PRO 183 HG3 0.10 0.16 0.13 -0.04 2.03 2.37 1a8hA1 PRO 183 HD2 0.01 -0.00 0.13 -0.04 3.68 3.78 1a8hA1 PRO 183 HD3 0.01 0.10 0.26 -0.04 3.65 3.98 1a8hA1 GLU 184 H 0.01 0.19 0.37 -0.55 8.60 8.63 1a8hA1 GLU 184 HA 0.01 0.21 0.45 -0.75 4.29 4.20 1a8hA1 GLU 184 HB2 -0.01 0.12 0.23 -0.04 2.09 2.39 1a8hA1 GLU 184 HB3 -0.02 -0.12 0.19 -0.04 1.99 1.99 1a8hA1 GLU 184 HG2 -0.02 -0.07 -0.19 -0.04 2.34 2.02 1a8hA1 GLU 184 HG3 -0.01 0.08 0.07 -0.04 2.34 2.44 1a8hA1 GLY 185 H -0.06 0.11 -0.14 -0.55 8.43 7.79 1a8hA1 GLY 185 HA2 -0.11 0.04 0.37 -0.51 4.01 3.79 1a8hA1 GLY 185 HA3 -0.24 0.03 0.30 -0.51 4.01 3.59 1a8hA1 TYR 186 H -0.02 0.39 -0.24 -0.55 8.29 7.87 1a8hA1 TYR 186 HA -0.03 -0.04 0.48 -0.75 4.56 4.22 1a8hA1 TYR 186 HB2 -0.03 0.30 0.06 -0.04 3.06 3.35 1a8hA1 TYR 186 HB3 -0.02 -0.09 0.01 -0.04 2.98 2.83 1a8hA1 TYR 186 HD2 -0.06 0.02 0.06 -0.04 7.15 7.14 1a8hA1 TYR 186 HE2 -0.12 0.02 0.05 -0.04 6.85 6.76 1a8hA1 ARG 187 H 0.07 0.53 -0.12 -0.55 8.46 8.38 1a8hA1 ARG 187 HA 0.06 -0.02 0.46 -0.75 4.34 4.08 1a8hA1 ARG 187 HB2 0.04 0.26 0.14 -0.04 1.90 2.30 1a8hA1 ARG 187 HB3 0.02 0.10 0.15 -0.04 1.80 2.03 1a8hA1 ARG 187 HG2 0.01 -0.11 0.01 -0.04 1.67 1.54 1a8hA1 ARG 187 HG3 0.02 -0.07 0.10 -0.04 1.67 1.68 1a8hA1 ARG 187 HD2 -0.00 0.02 0.10 -0.04 3.22 3.30 1a8hA1 ARG 187 HD3 0.01 0.19 0.11 -0.04 3.22 3.48 1a8hA1 ASN 188 H -0.00 0.41 -0.32 -0.55 8.53 8.07 1a8hA1 ASN 188 HA -0.00 0.10 0.57 -0.75 4.76 4.67 1a8hA1 ASN 188 HB2 -0.04 0.17 0.11 -0.04 2.88 3.09 1a8hA1 ASN 188 HB3 -0.02 -0.07 0.07 -0.04 2.79 2.73 1a8hA1 ASN 188 HD21 -0.03 -0.02 -0.04 -0.04 7.03 6.90 1a8hA1 ASN 188 HD22 -0.04 -0.04 -0.00 -0.04 7.74 7.62 1a8hA1 GLU 189 H 0.01 0.33 -0.25 -0.55 8.60 8.15 1a8hA1 GLU 189 HA 0.01 0.09 0.60 -0.75 4.29 4.22 1a8hA1 GLU 189 HB2 -0.01 0.06 0.14 -0.04 2.09 2.24 1a8hA1 GLU 189 HB3 0.06 0.08 0.07 -0.04 1.99 2.15 1a8hA1 GLU 189 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.28 1a8hA1 GLU 189 HG3 0.01 0.00 0.07 -0.04 2.34 2.37 1a8hA1 VAL 190 H 0.04 0.41 -0.12 -0.55 8.24 8.03 1a8hA1 VAL 190 HA 0.03 0.00 0.45 -0.75 4.13 3.86 1a8hA1 VAL 190 HB 0.04 0.15 0.11 -0.04 2.12 2.38 1a8hA1 VAL 190 HG13 0.04 0.00 -0.16 -0.04 0.97 0.81 1a8hA1 VAL 190 HG23 0.06 0.04 -0.00 -0.04 0.95 1.01 1a8hA1 LEU 191 H 0.02 0.36 -0.19 -0.55 8.37 8.01 1a8hA1 LEU 191 HA 0.01 0.06 0.33 -0.75 4.35 3.99 1a8hA1 LEU 191 HB2 0.00 0.07 0.10 -0.04 1.64 1.77 1a8hA1 LEU 191 HB3 -0.00 -0.02 -0.06 -0.04 1.64 1.52 1a8hA1 LEU 191 HG -0.00 0.07 0.06 -0.04 1.64 1.72 1a8hA1 LEU 191 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 1a8hA1 LEU 191 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 1a8hA1 ALA 192 H 0.01 0.21 -0.60 -0.55 8.40 7.48 1a8hA1 ALA 192 HA 0.01 0.05 0.41 -0.75 4.34 4.06 1a8hA1 ALA 192 HB3 0.01 0.06 0.09 -0.04 1.41 1.53 1a8hA1 MET 193 H 0.03 0.36 -0.25 -0.55 8.47 8.06 1a8hA1 MET 193 HA 0.04 0.04 0.54 -0.75 4.52 4.38 1a8hA1 MET 193 HB2 0.04 0.04 -0.02 -0.04 2.15 2.16 1a8hA1 MET 193 HB3 0.05 -0.08 0.09 -0.04 2.03 2.04 1a8hA1 MET 193 HG2 0.03 0.03 0.12 -0.04 2.63 2.77 1a8hA1 MET 193 HG3 0.03 0.17 0.28 -0.04 2.56 3.00 1a8hA1 MET 193 HE3 0.01 -0.02 -0.09 -0.04 2.10 1.96 1a8hA1 LEU 194 H 0.03 0.41 -0.14 -0.55 8.37 8.12 1a8hA1 LEU 194 HA 0.05 0.04 0.41 -0.75 4.35 4.10 1a8hA1 LEU 194 HB2 0.02 0.11 0.03 -0.04 1.64 1.76 1a8hA1 LEU 194 HB3 0.03 -0.05 0.10 -0.04 1.64 1.67 1a8hA1 LEU 194 HG 0.03 0.21 -0.00 -0.04 1.64 1.84 1a8hA1 LEU 194 HD13 -0.00 -0.01 -0.15 -0.04 0.93 0.72 1a8hA1 LEU 194 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.85 1a8hA1 ALA 195 H 0.02 0.17 -0.86 -0.55 8.40 7.18 1a8hA1 ALA 195 HA 0.02 0.03 0.47 -0.75 4.34 4.09 1a8hA1 ALA 195 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1a8hA1 GLU 196 H 0.03 0.41 -0.25 -0.55 8.60 8.25 1a8hA1 GLU 196 HA 0.02 0.13 0.84 -0.75 4.29 4.53 1a8hA1 GLU 196 HB2 0.04 0.06 0.04 -0.04 2.09 2.19 1a8hA1 GLU 196 HB3 0.03 -0.04 0.08 -0.04 1.99 2.02 1a8hA1 GLU 196 HG2 0.02 -0.05 -0.02 -0.04 2.34 2.25 1a8hA1 GLU 196 HG3 0.02 -0.04 -0.31 -0.04 2.34 1.97 1a8hA1 PRO 197 HA 0.04 0.02 0.43 -0.51 4.44 4.42 1a8hA1 PRO 197 HB2 0.02 -0.02 0.06 -0.04 2.28 2.31 1a8hA1 PRO 197 HB3 0.02 -0.04 0.12 -0.04 2.02 2.08 1a8hA1 PRO 197 HG2 0.01 0.00 0.10 -0.04 2.03 2.10 1a8hA1 PRO 197 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 1a8hA1 PRO 197 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 1a8hA1 PRO 197 HD3 0.02 0.19 0.23 -0.04 3.65 4.04 1a8hA1 ILE 198 H 0.06 0.10 0.22 -0.55 8.25 8.08 1a8hA1 ILE 198 HA 0.10 0.19 0.72 -0.75 4.18 4.44 1a8hA1 ILE 198 HB 0.17 -0.07 0.06 -0.04 1.89 2.00 1a8hA1 ILE 198 HG12 0.08 -0.07 0.12 -0.04 1.49 1.59 1a8hA1 ILE 198 HG13 0.09 0.10 -0.21 -0.04 1.21 1.14 1a8hA1 ILE 198 HG23 0.10 0.05 -0.05 -0.04 0.93 0.99 1a8hA1 ILE 198 HD13 0.15 0.02 -0.12 -0.04 0.88 0.89 1a8hA1 GLY 199 H 0.04 -0.05 -0.08 -0.55 8.43 7.80 1a8hA1 GLY 199 HA2 0.03 -0.02 0.32 -0.51 4.01 3.82 1a8hA1 GLY 199 HA3 0.06 0.15 0.40 -0.51 4.01 4.11 1a8hA1 ASP 200 H 0.06 0.12 0.19 -0.55 8.40 8.22 1a8hA1 ASP 200 HA 0.05 -0.08 0.90 -0.75 4.63 4.74 1a8hA1 ASP 200 HB2 0.09 0.01 0.08 -0.04 2.71 2.85 1a8hA1 ASP 200 HB3 0.27 0.05 -0.02 -0.04 2.70 2.95 1a8hA1 LEU 201 H 0.18 0.61 0.38 -0.55 8.37 9.00 1a8hA1 LEU 201 HA 0.08 0.22 1.10 -0.75 4.35 5.00 1a8hA1 LEU 201 HB2 -0.08 0.04 0.01 -0.04 1.64 1.57 1a8hA1 LEU 201 HB3 0.32 -0.04 0.14 -0.04 1.64 2.01 1a8hA1 LEU 201 HG 0.05 0.18 -0.21 -0.04 1.64 1.62 1a8hA1 LEU 201 HD13 -0.97 -0.01 0.04 -0.04 0.93 -0.05 1a8hA1 LEU 201 HD23 -0.33 -0.02 -0.05 -0.04 0.89 0.44 1a8hA1 SER 202 H 0.10 0.18 0.19 -0.55 8.46 8.38 1a8hA1 SER 202 HA -0.79 0.15 0.59 -0.75 4.49 3.69 1a8hA1 SER 202 HB2 -0.43 0.01 0.08 -0.04 3.95 3.57 1a8hA1 SER 202 HB3 -0.17 -0.02 0.18 -0.04 3.93 3.88 1a8hA1 ILE 203 H -0.10 0.64 0.40 -0.55 8.25 8.64 1a8hA1 ILE 203 HA 0.27 0.20 1.03 -0.75 4.18 4.93 1a8hA1 ILE 203 HB 0.09 -0.11 0.09 -0.04 1.89 1.92 1a8hA1 ILE 203 HG12 0.09 0.04 -0.27 -0.04 1.49 1.31 1a8hA1 ILE 203 HG13 0.06 0.05 -0.12 -0.04 1.21 1.15 1a8hA1 ILE 203 HG23 0.35 0.05 -0.20 -0.04 0.93 1.08 1a8hA1 ILE 203 HD13 -0.12 -0.01 -0.18 -0.04 0.88 0.53 1a8hA1 SER 204 H -0.03 0.19 0.22 -0.55 8.46 8.30 1a8hA1 SER 204 HA 0.06 0.21 0.92 -0.75 4.49 4.92 1a8hA1 SER 204 HB2 0.12 0.10 -0.00 -0.04 3.95 4.13 1a8hA1 SER 204 HB3 0.07 -0.01 -0.27 -0.04 3.93 3.67 1a8hA1 ARG 205 H -0.04 0.48 0.29 -0.55 8.46 8.64 1a8hA1 ARG 205 HA -0.13 0.19 0.67 -0.75 4.34 4.32 1a8hA1 ARG 205 HB2 -0.39 -0.03 -0.05 -0.04 1.90 1.39 1a8hA1 ARG 205 HB3 -0.30 0.06 0.03 -0.04 1.80 1.55 1a8hA1 ARG 205 HG2 -0.29 0.15 0.07 -0.04 1.67 1.56 1a8hA1 ARG 205 HG3 -0.66 -0.10 -0.41 -0.04 1.67 0.46 1a8hA1 ARG 205 HD2 -0.81 -0.05 -0.05 -0.04 3.22 2.26 1a8hA1 ARG 205 HD3 -1.29 -0.03 -0.06 -0.04 3.22 1.80 1a8hA1 PRO 206 HA -0.72 0.16 0.67 -0.51 4.44 4.05 1a8hA1 PRO 206 HB2 -0.14 -0.13 0.09 -0.04 2.28 2.05 1a8hA1 PRO 206 HB3 -0.20 0.09 0.16 -0.04 2.02 2.03 1a8hA1 PRO 206 HG2 -0.09 -0.01 0.13 -0.04 2.03 2.03 1a8hA1 PRO 206 HG3 -0.04 0.07 0.14 -0.04 2.03 2.15 1a8hA1 PRO 206 HD2 -0.12 0.09 0.24 -0.04 3.68 3.84 1a8hA1 PRO 206 HD3 -0.10 0.39 0.22 -0.04 3.65 4.11 1a8hA1 LYS 207 H -0.20 0.87 0.41 -0.55 8.42 8.95 1a8hA1 LYS 207 HA -0.13 0.29 0.14 -0.75 4.32 3.88 1a8hA1 LYS 207 HB2 -0.09 0.22 0.02 -0.04 1.87 1.97 1a8hA1 LYS 207 HB3 -0.07 -0.05 -0.10 -0.04 1.79 1.53 1a8hA1 LYS 207 HG2 -0.08 -0.06 0.03 -0.04 1.46 1.31 1a8hA1 LYS 207 HG3 -0.10 0.02 -0.12 -0.04 1.46 1.22 1a8hA1 LYS 207 HD2 -0.07 0.05 0.00 -0.04 1.69 1.63 1a8hA1 LYS 207 HD3 -0.06 0.02 0.03 -0.04 1.68 1.62 1a8hA1 LYS 207 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.84 1a8hA1 LYS 207 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.91 1a8hA1 SER 208 H -0.10 0.00 -0.45 -0.55 8.46 7.36 1a8hA1 SER 208 HA -0.05 0.08 0.35 -0.75 4.49 4.12 1a8hA1 SER 208 HB2 -0.03 0.03 0.02 -0.04 3.95 3.94 1a8hA1 SER 208 HB3 -0.04 -0.02 0.06 -0.04 3.93 3.88 1a8hA1 ARG 209 H -0.09 0.25 -0.29 -0.55 8.46 7.78 1a8hA1 ARG 209 HA -0.03 0.13 0.65 -0.75 4.34 4.34 1a8hA1 ARG 209 HB2 -0.07 -0.07 0.11 -0.04 1.90 1.83 1a8hA1 ARG 209 HB3 -0.08 0.01 -0.05 -0.04 1.80 1.64 1a8hA1 ARG 209 HG2 0.09 0.04 -0.00 -0.04 1.67 1.76 1a8hA1 ARG 209 HG3 0.04 0.04 0.07 -0.04 1.67 1.78 1a8hA1 ARG 209 HD2 -0.01 -0.05 -0.00 -0.04 3.22 3.11 1a8hA1 ARG 209 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.16 1a8hA1 VAL 210 H -0.12 0.57 -0.08 -0.55 8.24 8.06 1a8hA1 VAL 210 HA -0.06 0.15 0.86 -0.75 4.13 4.33 1a8hA1 VAL 210 HB -0.10 0.03 -0.00 -0.04 2.12 2.00 1a8hA1 VAL 210 HG13 0.12 -0.04 -0.11 -0.04 0.97 0.91 1a8hA1 VAL 210 HG23 -0.26 0.01 -0.17 -0.04 0.95 0.50 1a8hA1 PRO 211 HA -0.11 0.12 0.54 -0.51 4.44 4.48 1a8hA1 PRO 211 HB2 -0.29 -0.06 0.02 -0.04 2.28 1.92 1a8hA1 PRO 211 HB3 -0.18 0.14 0.07 -0.04 2.02 2.01 1a8hA1 PRO 211 HG2 -1.58 -0.07 0.00 -0.04 2.03 0.34 1a8hA1 PRO 211 HG3 -0.48 0.08 -0.00 -0.04 2.03 1.59 1a8hA1 PRO 211 HD2 -0.28 -0.03 0.13 -0.04 3.68 3.46 1a8hA1 PRO 211 HD3 -0.18 0.32 -0.33 -0.04 3.65 3.42 1a8hA1 TRP 212 H 0.02 0.07 -0.35 -0.55 7.97 7.17 1a8hA1 TRP 212 HA -0.04 0.17 0.81 -0.75 4.62 4.82 1a8hA1 TRP 212 HB2 0.03 0.02 0.04 -0.04 3.23 3.27 1a8hA1 TRP 212 HB3 0.06 0.07 0.16 -0.04 3.23 3.48 1a8hA1 TRP 212 HD1 0.19 0.06 0.05 -0.04 7.22 7.47 1a8hA1 TRP 212 HE1 0.12 0.36 0.05 -0.04 10.20 10.69 1a8hA1 TRP 212 HE3 0.11 0.13 0.06 -0.04 7.59 7.85 1a8hA1 TRP 212 HZ2 0.08 -0.00 -0.18 -0.04 7.44 7.29 1a8hA1 TRP 212 HZ3 0.11 0.05 0.01 -0.04 7.13 7.25 1a8hA1 TRP 212 HH2 0.11 -0.03 -0.09 -0.04 7.19 7.14 1a8hA1 GLY 213 H -0.33 0.41 0.19 -0.55 8.43 8.16 1a8hA1 GLY 213 HA2 -1.34 -0.08 0.32 -0.51 4.01 2.40 1a8hA1 GLY 213 HA3 -0.40 0.15 0.44 -0.51 4.01 3.69 1a8hA1 ILE 214 H -0.52 0.13 0.15 -0.55 8.25 7.46 1a8hA1 ILE 214 HA -0.31 0.22 0.79 -0.75 4.18 4.13 1a8hA1 ILE 214 HB -0.23 -0.08 0.16 -0.04 1.89 1.70 1a8hA1 ILE 214 HG12 -0.20 0.06 0.02 -0.04 1.49 1.33 1a8hA1 ILE 214 HG13 -0.61 -0.17 -0.01 -0.04 1.21 0.38 1a8hA1 ILE 214 HG23 -0.18 0.07 -0.04 -0.04 0.93 0.73 1a8hA1 ILE 214 HD13 -0.03 0.03 0.02 -0.04 0.88 0.86 1a8hA1 PRO 215 HA -0.22 0.29 0.66 -0.51 4.44 4.67 1a8hA1 PRO 215 HB2 -0.19 0.03 -0.04 -0.04 2.28 2.04 1a8hA1 PRO 215 HB3 -0.15 0.13 0.17 -0.04 2.02 2.13 1a8hA1 PRO 215 HG2 -0.15 -0.01 0.05 -0.04 2.03 1.87 1a8hA1 PRO 215 HG3 -0.12 0.03 0.10 -0.04 2.03 2.00 1a8hA1 PRO 215 HD2 -0.18 0.01 0.30 -0.04 3.68 3.77 1a8hA1 PRO 215 HD3 -0.18 0.29 0.29 -0.04 3.65 4.01 1a8hA1 LEU 216 H -0.38 0.48 0.12 -0.55 8.37 8.04 1a8hA1 LEU 216 HA -0.73 0.13 0.45 -0.75 4.35 3.45 1a8hA1 LEU 216 HB2 -0.99 0.11 0.06 -0.04 1.64 0.79 1a8hA1 LEU 216 HB3 -2.29 -0.06 -0.06 -0.04 1.64 -0.81 1a8hA1 LEU 216 HG -0.40 0.01 -0.33 -0.04 1.64 0.88 1a8hA1 LEU 216 HD13 -0.73 -0.02 -0.14 -0.04 0.93 0.00 1a8hA1 LEU 216 HD23 -0.54 0.03 -0.19 -0.04 0.89 0.15 1a8hA1 PRO 217 HA -0.19 0.10 0.34 -0.51 4.44 4.17 1a8hA1 PRO 217 HB2 0.14 0.02 -0.02 -0.04 2.28 2.38 1a8hA1 PRO 217 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 1a8hA1 PRO 217 HG2 0.03 0.11 0.12 -0.04 2.03 2.24 1a8hA1 PRO 217 HG3 -0.13 0.03 0.13 -0.04 2.03 2.02 1a8hA1 PRO 217 HD2 -1.04 0.05 0.12 -0.04 3.68 2.76 1a8hA1 PRO 217 HD3 -0.48 0.22 0.24 -0.04 3.65 3.59 1a8hA1 TRP 218 H -0.90 0.08 -0.36 -0.55 7.97 6.23 1a8hA1 TRP 218 HA -0.16 0.23 0.73 -0.75 4.62 4.66 1a8hA1 TRP 218 HB2 -0.32 0.02 0.10 -0.04 3.23 3.00 1a8hA1 TRP 218 HB3 -0.47 0.03 -0.04 -0.04 3.23 2.72 1a8hA1 TRP 218 HD1 -0.38 -0.01 -0.23 -0.04 7.22 6.56 1a8hA1 TRP 218 HE1 -1.71 -0.05 -0.16 -0.04 10.20 8.24 1a8hA1 TRP 218 HE3 -0.43 -0.01 -0.09 -0.04 7.59 7.02 1a8hA1 TRP 218 HZ2 -0.44 -0.04 -0.14 -0.04 7.44 6.79 1a8hA1 TRP 218 HZ3 -0.20 -0.01 -0.47 -0.04 7.13 6.41 1a8hA1 TRP 218 HH2 -0.28 0.03 -0.09 -0.04 7.19 6.82 1a8hA1 ASP 219 H -0.58 0.48 -0.58 -0.55 8.40 7.17 1a8hA1 ASP 219 HA -0.11 0.07 0.49 -0.75 4.63 4.32 1a8hA1 ASP 219 HB2 -0.18 0.18 -0.40 -0.04 2.71 2.27 1a8hA1 ASP 219 HB3 -0.56 -0.07 0.02 -0.04 2.70 2.05 1a8hA1 GLU 220 H -0.11 0.20 0.06 -0.55 8.60 8.20 1a8hA1 GLU 220 HA -0.17 0.16 0.47 -0.75 4.29 4.00 1a8hA1 GLU 220 HB2 -0.06 -0.03 0.06 -0.04 2.09 2.02 1a8hA1 GLU 220 HB3 -0.08 0.03 0.11 -0.04 1.99 2.01 1a8hA1 GLU 220 HG2 -0.14 0.08 -0.03 -0.04 2.34 2.22 1a8hA1 GLU 220 HG3 -0.07 0.01 0.02 -0.04 2.34 2.25 1a8hA1 ASN 221 H -0.03 0.01 -0.43 -0.55 8.53 7.54 1a8hA1 ASN 221 HA -0.02 0.12 0.46 -0.75 4.76 4.57 1a8hA1 ASN 221 HB2 0.11 0.01 -0.02 -0.04 2.88 2.94 1a8hA1 ASN 221 HB3 0.06 -0.04 0.09 -0.04 2.79 2.85 1a8hA1 ASN 221 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 1a8hA1 ASN 221 HD22 0.03 0.01 -0.00 -0.04 7.74 7.74 1a8hA1 HIS 222 H -0.00 0.45 -0.37 -0.55 8.41 7.94 1a8hA1 HIS 222 HA -0.05 0.09 0.91 -0.75 4.63 4.82 1a8hA1 HIS 222 HB2 -0.13 0.07 0.02 -0.04 3.26 3.18 1a8hA1 HIS 222 HB3 -0.10 -0.01 -0.11 -0.04 3.20 2.94 1a8hA1 HIS 222 HD2 0.10 -0.07 -0.32 -0.04 6.97 6.63 1a8hA1 HIS 222 HE1 0.13 0.34 -0.13 -0.04 7.75 8.06 1a8hA1 VAL 223 H -0.11 0.52 0.23 -0.55 8.24 8.33 1a8hA1 VAL 223 HA -0.17 0.18 0.70 -0.75 4.13 4.09 1a8hA1 VAL 223 HB -0.12 0.10 -0.11 -0.04 2.12 1.95 1a8hA1 VAL 223 HG13 -0.10 -0.07 -0.45 -0.04 0.97 0.31 1a8hA1 VAL 223 HG23 -0.15 0.00 -0.48 -0.04 0.95 0.29 1a8hA1 THR 224 H -0.18 1.02 0.20 -0.55 8.28 8.77 1a8hA1 THR 224 HA -0.07 0.15 0.52 -0.75 4.39 4.23 1a8hA1 THR 224 HB -0.13 -0.17 0.10 -0.04 4.32 4.08 1a8hA1 THR 224 HG23 0.02 0.00 -0.32 -0.04 1.22 0.88 1a8hA1 TYR 225 H 0.09 0.70 0.18 -0.55 8.29 8.71 1a8hA1 TYR 225 HA -0.13 0.11 0.91 -0.75 4.56 4.70 1a8hA1 TYR 225 HB2 -0.09 0.04 -0.22 -0.04 3.06 2.75 1a8hA1 TYR 225 HB3 -0.10 0.00 -0.15 -0.04 2.98 2.69 1a8hA1 TYR 225 HD2 -0.12 0.05 -0.10 -0.04 7.15 6.93 1a8hA1 TYR 225 HE2 -0.08 -0.06 -0.01 -0.04 6.85 6.66 1a8hA1 VAL 226 H -0.37 0.19 0.02 -0.55 8.24 7.54 1a8hA1 VAL 226 HA -0.45 -0.01 0.38 -0.75 4.13 3.29 1a8hA1 VAL 226 HB -1.36 0.10 0.22 -0.04 2.12 1.05 1a8hA1 VAL 226 HG13 -1.29 0.02 -0.03 -0.04 0.97 -0.37 1a8hA1 VAL 226 HG23 -1.13 -0.00 -0.15 -0.04 0.95 -0.37 1a8hA1 TRP 227 H -0.99 0.35 0.31 -0.55 7.97 7.08 1a8hA1 TRP 227 HA -0.06 -0.02 0.38 -0.75 4.62 4.17 1a8hA1 TRP 227 HB2 0.13 0.02 0.16 -0.04 3.23 3.51 1a8hA1 TRP 227 HB3 0.01 0.05 0.00 -0.04 3.23 3.26 1a8hA1 TRP 227 HD1 0.03 0.30 0.16 -0.04 7.22 7.67 1a8hA1 TRP 227 HE1 0.04 0.02 0.07 -0.04 10.20 10.29 1a8hA1 TRP 227 HE3 0.04 -0.03 0.04 -0.04 7.59 7.59 1a8hA1 TRP 227 HZ2 0.24 0.03 0.02 -0.04 7.44 7.69 1a8hA1 TRP 227 HZ3 0.06 -0.00 0.00 -0.04 7.13 7.14 1a8hA1 TRP 227 HH2 0.14 0.01 0.02 -0.04 7.19 7.32 1a8hA1 PHE 228 H 0.46 0.23 -0.09 -0.55 8.34 8.39 1a8hA1 PHE 228 HA 0.07 0.12 0.38 -0.75 4.62 4.44 1a8hA1 PHE 228 HB2 0.03 -0.00 0.02 -0.04 3.15 3.16 1a8hA1 PHE 228 HB3 -0.01 0.06 0.06 -0.04 3.06 3.12 1a8hA1 PHE 228 HD2 0.04 -0.02 -0.04 -0.04 7.28 7.21 1a8hA1 PHE 228 HE2 -0.22 0.05 -0.11 -0.04 7.38 7.06 1a8hA1 PHE 228 HZ -1.10 0.06 -0.09 -0.04 7.32 6.14 1a8hA1 ASP 229 H 0.04 0.25 -0.92 -0.55 8.40 7.23 1a8hA1 ASP 229 HA 0.05 0.22 0.82 -0.75 4.63 4.96 1a8hA1 ASP 229 HB2 -0.02 -0.00 -0.20 -0.04 2.71 2.45 1a8hA1 ASP 229 HB3 -0.06 0.08 0.06 -0.04 2.70 2.74 1a8hA1 ALA 230 H -0.11 0.61 0.18 -0.55 8.40 8.53 1a8hA1 ALA 230 HA -0.21 0.02 0.39 -0.75 4.34 3.78 1a8hA1 ALA 230 HB3 -0.21 -0.01 0.04 -0.04 1.41 1.20 1a8hA1 LEU 231 H -0.19 0.33 -0.04 -0.55 8.37 7.92 1a8hA1 LEU 231 HA -0.81 0.04 0.36 -0.75 4.35 3.19 1a8hA1 LEU 231 HB2 -0.20 0.40 0.17 -0.04 1.64 1.98 1a8hA1 LEU 231 HB3 -0.77 0.05 -0.13 -0.04 1.64 0.75 1a8hA1 LEU 231 HG -0.89 0.06 -0.01 -0.04 1.64 0.76 1a8hA1 LEU 231 HD13 -0.47 -0.03 -0.07 -0.04 0.93 0.33 1a8hA1 LEU 231 HD23 0.18 -0.00 -0.02 -0.04 0.89 1.01 1a8hA1 LEU 232 H -0.18 0.21 -0.52 -0.55 8.37 7.33 1a8hA1 LEU 232 HA -0.06 0.12 0.31 -0.75 4.35 3.97 1a8hA1 LEU 232 HB2 -0.01 0.16 -0.08 -0.04 1.64 1.66 1a8hA1 LEU 232 HB3 -0.03 -0.07 -0.02 -0.04 1.64 1.48 1a8hA1 LEU 232 HG -0.00 -0.04 -0.10 -0.04 1.64 1.45 1a8hA1 LEU 232 HD13 0.03 0.03 -0.02 -0.04 0.93 0.93 1a8hA1 LEU 232 HD23 0.16 0.01 -0.12 -0.04 0.89 0.90 1a8hA1 ASN 233 H -0.32 0.44 -0.63 -0.55 8.53 7.47 1a8hA1 ASN 233 HA 0.03 -0.03 0.30 -0.75 4.76 4.31 1a8hA1 ASN 233 HB2 -0.30 -0.10 -0.06 -0.04 2.88 2.38 1a8hA1 ASN 233 HB3 -0.41 0.11 0.05 -0.04 2.79 2.50 1a8hA1 ASN 233 HD21 -1.40 -0.04 -0.04 -0.04 7.03 5.50 1a8hA1 ASN 233 HD22 -0.78 0.77 0.17 -0.04 7.74 7.86 1a8hA1 TYR 234 H -0.44 0.36 -0.25 -0.55 8.29 7.41 1a8hA1 TYR 234 HA 0.30 0.03 0.24 -0.75 4.56 4.38 1a8hA1 TYR 234 HB2 0.41 0.05 -0.05 -0.04 3.06 3.42 1a8hA1 TYR 234 HB3 0.80 0.06 -0.07 -0.04 2.98 3.73 1a8hA1 TYR 234 HD2 -0.32 0.02 -0.04 -0.04 7.15 6.77 1a8hA1 TYR 234 HE2 -0.54 0.08 -0.08 -0.04 6.85 6.27 1a8hA1 VAL 235 H 0.15 0.22 -0.49 -0.55 8.24 7.57 1a8hA1 VAL 235 HA 0.10 0.20 0.65 -0.75 4.13 4.32 1a8hA1 VAL 235 HB -0.06 -0.00 0.02 -0.04 2.12 2.03 1a8hA1 VAL 235 HG13 -0.39 -0.01 -0.21 -0.04 0.97 0.32 1a8hA1 VAL 235 HG23 -0.78 0.03 -0.10 -0.04 0.95 0.06 1a8hA1 SER 236 H 0.09 0.56 0.04 -0.55 8.46 8.61 1a8hA1 SER 236 HA 0.08 0.02 0.42 -0.75 4.49 4.26 1a8hA1 SER 236 HB2 0.25 0.00 0.08 -0.04 3.95 4.24 1a8hA1 SER 236 HB3 0.22 -0.11 -0.13 -0.04 3.93 3.87 1a8hA1 ALA 237 H 0.17 0.62 -0.22 -0.55 8.40 8.42 1a8hA1 ALA 237 HA 0.13 -0.01 0.36 -0.75 4.34 4.07 1a8hA1 ALA 237 HB3 0.25 0.02 -0.04 -0.04 1.41 1.60 1a8hA1 LEU 238 H 0.15 0.28 -0.78 -0.55 8.37 7.47 1a8hA1 LEU 238 HA -0.05 0.15 0.59 -0.75 4.35 4.29 1a8hA1 LEU 238 HB2 0.25 0.14 -0.05 -0.04 1.64 1.94 1a8hA1 LEU 238 HB3 0.16 -0.10 -0.27 -0.04 1.64 1.39 1a8hA1 LEU 238 HG 0.19 0.09 -0.16 -0.04 1.64 1.73 1a8hA1 LEU 238 HD13 0.15 0.03 -0.09 -0.04 0.93 0.98 1a8hA1 LEU 238 HD23 -0.47 0.01 -0.28 -0.04 0.89 0.10 1a8hA1 ASP 239 H 0.09 0.43 -0.38 -0.55 8.40 7.99 1a8hA1 ASP 239 HA 0.05 0.04 0.29 -0.75 4.63 4.25 1a8hA1 ASP 239 HB2 0.04 0.04 0.05 -0.04 2.71 2.81 1a8hA1 ASP 239 HB3 0.02 -0.05 0.13 -0.04 2.70 2.76 1a8hA1 TYR 240 H 0.12 0.23 -0.22 -0.55 8.29 7.87 1a8hA1 TYR 240 HA -0.30 0.04 0.18 -0.75 4.56 3.73 1a8hA1 TYR 240 HB2 -0.30 0.04 -0.03 -0.04 3.06 2.73 1a8hA1 TYR 240 HB3 -0.19 -0.12 -0.03 -0.04 2.98 2.59 1a8hA1 TYR 240 HD2 -1.10 -0.04 -0.10 -0.04 7.15 5.88 1a8hA1 TYR 240 HE2 -0.27 0.02 -0.11 -0.04 6.85 6.45 1a8hA1 PRO 241 HA -0.89 0.13 0.41 -0.51 4.44 3.58 1a8hA1 PRO 241 HB2 -0.22 -0.20 0.20 -0.04 2.28 2.01 1a8hA1 PRO 241 HB3 -0.37 0.06 0.08 -0.04 2.02 1.75 1a8hA1 PRO 241 HG2 -0.18 -0.01 0.01 -0.04 2.03 1.81 1a8hA1 PRO 241 HG3 -0.48 0.06 0.02 -0.04 2.03 1.60 1a8hA1 PRO 241 HD2 -0.13 0.07 -0.29 -0.04 3.68 3.29 1a8hA1 PRO 241 HD3 -0.07 0.03 -0.03 -0.04 3.65 3.53 1a8hA1 GLU 242 H -0.13 0.04 0.07 -0.55 8.60 8.04 1a8hA1 GLU 242 HA -0.03 0.23 0.66 -0.75 4.29 4.39 1a8hA1 GLU 242 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 1a8hA1 GLU 242 HB3 -0.04 0.01 0.08 -0.04 1.99 2.00 1a8hA1 GLU 242 HG2 -0.08 -0.06 0.14 -0.04 2.34 2.30 1a8hA1 GLU 242 HG3 -0.04 -0.02 0.00 -0.04 2.34 2.25 1a8hA1 GLY 243 H -0.01 0.44 -0.42 -0.55 8.43 7.90 1a8hA1 GLY 243 HA2 0.03 -0.07 0.45 -0.51 4.01 3.92 1a8hA1 GLY 243 HA3 0.06 0.18 0.29 -0.51 4.01 4.03 1a8hA1 GLU 244 H 0.04 0.11 0.20 -0.55 8.60 8.40 1a8hA1 GLU 244 HA 0.03 0.15 0.46 -0.75 4.29 4.16 1a8hA1 GLU 244 HB2 0.02 -0.03 0.19 -0.04 2.09 2.23 1a8hA1 GLU 244 HB3 0.02 0.02 -0.03 -0.04 1.99 1.96 1a8hA1 GLU 244 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 1a8hA1 GLU 244 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 1a8hA1 ALA 245 H 0.05 0.06 -0.08 -0.55 8.40 7.88 1a8hA1 ALA 245 HA 0.09 0.07 0.35 -0.75 4.34 4.09 1a8hA1 ALA 245 HB3 -0.05 0.04 0.02 -0.04 1.41 1.38 1a8hA1 TYR 246 H 0.19 0.22 -0.45 -0.55 8.29 7.71 1a8hA1 TYR 246 HA 0.15 -0.06 0.38 -0.75 4.56 4.28 1a8hA1 TYR 246 HB2 0.11 -0.14 -0.15 -0.04 3.06 2.84 1a8hA1 TYR 246 HB3 0.07 0.23 -0.03 -0.04 2.98 3.21 1a8hA1 TYR 246 HD2 0.08 -0.00 -0.01 -0.04 7.15 7.18 1a8hA1 TYR 246 HE2 -0.31 -0.03 -0.05 -0.04 6.85 6.42 1a8hA1 ARG 247 H 0.09 0.31 -0.24 -0.55 8.46 8.06 1a8hA1 ARG 247 HA -0.18 0.05 0.39 -0.75 4.34 3.84 1a8hA1 ARG 247 HB2 0.05 0.04 0.09 -0.04 1.90 2.04 1a8hA1 ARG 247 HB3 -0.01 0.06 0.13 -0.04 1.80 1.94 1a8hA1 ARG 247 HG2 -0.03 0.01 -0.18 -0.04 1.67 1.43 1a8hA1 ARG 247 HG3 -0.02 -0.00 0.04 -0.04 1.67 1.65 1a8hA1 ARG 247 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.20 1a8hA1 ARG 247 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.11 1a8hA1 THR 248 H -0.11 0.34 -0.23 -0.55 8.28 7.74 1a8hA1 THR 248 HA -0.15 0.11 0.46 -0.75 4.39 4.06 1a8hA1 THR 248 HB -0.73 -0.07 0.07 -0.04 4.32 3.55 1a8hA1 THR 248 HG23 -0.57 -0.00 -0.16 -0.04 1.22 0.44 1a8hA1 PHE 249 H -0.12 0.53 0.02 -0.55 8.34 8.22 1a8hA1 PHE 249 HA 0.12 0.16 0.55 -0.75 4.62 4.70 1a8hA1 PHE 249 HB2 -0.36 0.08 0.04 -0.04 3.15 2.86 1a8hA1 PHE 249 HB3 -0.46 -0.08 -0.10 -0.04 3.06 2.38 1a8hA1 PHE 249 HD2 -0.13 0.04 -0.10 -0.04 7.28 7.05 1a8hA1 PHE 249 HE2 -0.01 0.04 -0.22 -0.04 7.38 7.15 1a8hA1 PHE 249 HZ 0.09 -0.00 -0.24 -0.04 7.32 7.12 1a8hA1 TRP 250 H 0.19 0.38 -0.02 -0.55 7.97 7.97 1a8hA1 TRP 250 HA 0.25 -0.09 0.27 -0.75 4.62 4.30 1a8hA1 TRP 250 HB2 -0.07 -0.09 0.13 -0.04 3.23 3.16 1a8hA1 TRP 250 HB3 -0.45 0.19 0.05 -0.04 3.23 2.98 1a8hA1 TRP 250 HD1 -0.00 0.02 -0.16 -0.04 7.22 7.04 1a8hA1 TRP 250 HE1 0.07 0.44 -0.19 -0.04 10.20 10.47 1a8hA1 TRP 250 HE3 0.53 0.01 -0.08 -0.04 7.59 8.01 1a8hA1 TRP 250 HZ2 0.09 0.08 -0.16 -0.04 7.44 7.41 1a8hA1 TRP 250 HZ3 0.60 -0.07 -0.17 -0.04 7.13 7.45 1a8hA1 TRP 250 HH2 0.88 -0.08 -0.13 -0.04 7.19 7.82 1a8hA1 PRO 251 HA -0.35 0.06 0.36 -0.51 4.44 4.00 1a8hA1 PRO 251 HB2 -0.65 0.07 -0.08 -0.04 2.28 1.57 1a8hA1 PRO 251 HB3 -0.26 -0.05 0.07 -0.04 2.02 1.74 1a8hA1 PRO 251 HG2 -0.11 0.20 0.01 -0.04 2.03 2.08 1a8hA1 PRO 251 HG3 -0.10 -0.06 0.01 -0.04 2.03 1.84 1a8hA1 PRO 251 HD2 -0.02 0.17 -0.81 -0.04 3.68 2.98 1a8hA1 PRO 251 HD3 -0.05 0.16 -0.11 -0.04 3.65 3.62 1a8hA1 HIS 252 H -0.01 0.53 -0.55 -0.55 8.41 7.84 1a8hA1 HIS 252 HA 0.02 0.18 0.92 -0.75 4.63 5.00 1a8hA1 HIS 252 HB2 0.06 -0.05 -0.04 -0.04 3.26 3.19 1a8hA1 HIS 252 HB3 0.04 -0.03 0.17 -0.04 3.20 3.34 1a8hA1 HIS 252 HD2 0.09 -0.05 0.01 -0.04 6.97 6.97 1a8hA1 HIS 252 HE1 -0.05 0.05 -0.03 -0.04 7.75 7.68 1a8hA1 ALA 253 H -0.29 0.54 -0.05 -0.55 8.40 8.05 1a8hA1 ALA 253 HA -0.09 0.00 0.38 -0.75 4.34 3.87 1a8hA1 ALA 253 HB3 -0.75 -0.03 0.08 -0.04 1.41 0.67 1a8hA1 TRP 254 H -0.26 0.45 0.33 -0.55 7.97 7.94 1a8hA1 TRP 254 HA -0.22 0.11 1.01 -0.75 4.62 4.77 1a8hA1 TRP 254 HB2 -0.49 0.27 0.45 -0.04 3.23 3.42 1a8hA1 TRP 254 HB3 -0.21 -0.11 0.09 -0.04 3.23 2.96 1a8hA1 TRP 254 HD1 -0.07 0.15 -0.31 -0.04 7.22 6.95 1a8hA1 TRP 254 HE1 0.27 0.00 -0.00 -0.04 10.20 10.43 1a8hA1 TRP 254 HE3 0.05 -0.08 -0.01 -0.04 7.59 7.51 1a8hA1 TRP 254 HZ2 0.11 -0.02 0.03 -0.04 7.44 7.52 1a8hA1 TRP 254 HZ3 0.06 -0.04 0.03 -0.04 7.13 7.14 1a8hA1 TRP 254 HH2 0.01 0.05 0.18 -0.04 7.19 7.39 1a8hA1 HIS 255 H -0.24 0.77 0.34 -0.55 8.41 8.73 1a8hA1 HIS 255 HA -0.27 0.10 0.97 -0.75 4.63 4.68 1a8hA1 HIS 255 HB2 -0.43 0.07 0.20 -0.04 3.26 3.07 1a8hA1 HIS 255 HB3 -0.33 -0.06 -0.09 -0.04 3.20 2.68 1a8hA1 HIS 255 HD2 -0.92 0.05 -0.08 -0.04 6.97 5.97 1a8hA1 HIS 255 HE1 0.00 -0.04 -0.12 -0.04 7.75 7.55 1a8hA1 LEU 256 H -0.04 0.56 0.31 -0.55 8.37 8.66 1a8hA1 LEU 256 HA 0.01 0.24 1.03 -0.75 4.35 4.88 1a8hA1 LEU 256 HB2 0.00 0.01 0.32 -0.04 1.64 1.94 1a8hA1 LEU 256 HB3 0.06 -0.05 0.12 -0.04 1.64 1.72 1a8hA1 LEU 256 HG -0.00 0.07 0.04 -0.04 1.64 1.71 1a8hA1 LEU 256 HD13 -0.10 -0.01 -0.05 -0.04 0.93 0.73 1a8hA1 LEU 256 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 1a8hA1 ILE 257 H 0.01 0.74 0.36 -0.55 8.25 8.81 1a8hA1 ILE 257 HA -0.06 0.11 0.84 -0.75 4.18 4.32 1a8hA1 ILE 257 HB -0.24 -0.08 0.06 -0.04 1.89 1.59 1a8hA1 ILE 257 HG12 -0.19 0.05 -0.30 -0.04 1.49 1.01 1a8hA1 ILE 257 HG13 -0.17 -0.07 -0.36 -0.04 1.21 0.57 1a8hA1 ILE 257 HG23 -0.69 -0.01 -0.32 -0.04 0.93 -0.13 1a8hA1 ILE 257 HD13 -0.16 0.03 -0.28 -0.04 0.88 0.43 1a8hA1 GLY 258 H -0.02 0.09 0.19 -0.55 8.43 8.15 1a8hA1 GLY 258 HA2 -0.11 0.30 0.90 -0.51 4.01 4.59 1a8hA1 GLY 258 HA3 0.01 -0.03 0.34 -0.51 4.01 3.82 1a8hA1 LYS 259 H -0.35 0.43 0.17 -0.55 8.42 8.12 1a8hA1 LYS 259 HA -0.21 0.11 0.32 -0.75 4.32 3.78 1a8hA1 LYS 259 HB2 -0.08 0.00 0.06 -0.04 1.87 1.80 1a8hA1 LYS 259 HB3 -0.21 0.13 0.06 -0.04 1.79 1.73 1a8hA1 LYS 259 HG2 -0.59 0.15 0.12 -0.04 1.46 1.10 1a8hA1 LYS 259 HG3 -0.94 -0.15 0.01 -0.04 1.46 0.34 1a8hA1 LYS 259 HD2 -1.19 -0.06 -0.03 -0.04 1.69 0.37 1a8hA1 LYS 259 HD3 -0.20 0.02 -0.06 -0.04 1.68 1.41 1a8hA1 LYS 259 HE2 0.05 0.08 0.01 -0.04 2.99 3.08 1a8hA1 LYS 259 HE3 -0.19 -0.03 0.04 -0.04 2.99 2.77 1a8hA1 ASP 260 H -0.05 0.03 -0.45 -0.55 8.40 7.37 1a8hA1 ASP 260 HA 0.13 0.13 0.45 -0.75 4.63 4.59 1a8hA1 ASP 260 HB2 0.22 0.03 0.03 -0.04 2.71 2.95 1a8hA1 ASP 260 HB3 0.42 0.01 0.05 -0.04 2.70 3.13 1a8hA1 ILE 261 H 0.04 0.34 -0.28 -0.55 8.25 7.80 1a8hA1 ILE 261 HA 0.13 0.18 0.85 -0.75 4.18 4.58 1a8hA1 ILE 261 HB 0.24 -0.01 0.17 -0.04 1.89 2.25 1a8hA1 ILE 261 HG12 0.06 -0.12 0.07 -0.04 1.49 1.45 1a8hA1 ILE 261 HG13 -0.07 0.17 -0.01 -0.04 1.21 1.25 1a8hA1 ILE 261 HG23 0.17 -0.01 -0.10 -0.04 0.93 0.95 1a8hA1 ILE 261 HD13 -0.01 -0.00 0.06 -0.04 0.88 0.88 1a8hA1 LEU 262 H 0.02 0.33 -0.40 -0.55 8.37 7.78 1a8hA1 LEU 262 HA -0.01 0.14 0.48 -0.75 4.35 4.22 1a8hA1 LEU 262 HB2 -0.06 -0.00 0.02 -0.04 1.64 1.56 1a8hA1 LEU 262 HB3 0.01 0.08 0.09 -0.04 1.64 1.78 1a8hA1 LEU 262 HG 0.02 -0.03 -0.35 -0.04 1.64 1.24 1a8hA1 LEU 262 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.83 1a8hA1 LEU 262 HD23 0.11 0.02 -0.03 -0.04 0.89 0.95 1a8hA1 LYS 263 H -0.03 0.15 -0.02 -0.55 8.42 7.96 1a8hA1 LYS 263 HA -0.12 0.13 0.43 -0.75 4.32 4.00 1a8hA1 LYS 263 HB2 -0.08 0.05 0.11 -0.04 1.87 1.90 1a8hA1 LYS 263 HB3 -0.25 0.02 0.08 -0.04 1.79 1.60 1a8hA1 LYS 263 HG2 -0.78 -0.06 -0.14 -0.04 1.46 0.45 1a8hA1 LYS 263 HG3 -0.18 0.05 0.04 -0.04 1.46 1.33 1a8hA1 LYS 263 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1a8hA1 LYS 263 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.58 1a8hA1 LYS 263 HE2 0.18 -0.02 -0.02 -0.04 2.99 3.10 1a8hA1 LYS 263 HE3 0.07 0.06 -0.00 -0.04 2.99 3.08 1a8hA1 PRO 264 HA -0.92 0.00 0.45 -0.51 4.44 3.46 1a8hA1 PRO 264 HB2 0.14 0.12 -0.06 -0.04 2.28 2.45 1a8hA1 PRO 264 HB3 0.08 -0.01 0.07 -0.04 2.02 2.12 1a8hA1 PRO 264 HG2 0.25 0.04 0.03 -0.04 2.03 2.31 1a8hA1 PRO 264 HG3 0.05 0.05 0.04 -0.04 2.03 2.12 1a8hA1 PRO 264 HD2 0.03 0.03 -0.67 -0.04 3.68 3.03 1a8hA1 PRO 264 HD3 -0.12 0.09 0.06 -0.04 3.65 3.64 1a8hA1 HIS 265 H 0.15 0.27 -0.47 -0.55 8.41 7.81 1a8hA1 HIS 265 HA 0.24 0.08 0.70 -0.75 4.63 4.90 1a8hA1 HIS 265 HB2 -0.00 0.11 0.08 -0.04 3.26 3.40 1a8hA1 HIS 265 HB3 0.01 0.05 -0.06 -0.04 3.20 3.16 1a8hA1 HIS 265 HD2 -0.41 0.06 -0.08 -0.04 6.97 6.50 1a8hA1 HIS 265 HE1 -0.00 -0.10 -0.03 -0.04 7.75 7.57 1a8hA1 ALA 266 H 0.09 0.42 -0.05 -0.55 8.40 8.31 1a8hA1 ALA 266 HA 0.27 0.21 0.71 -0.75 4.34 4.77 1a8hA1 ALA 266 HB3 0.08 -0.02 0.03 -0.04 1.41 1.46 1a8hA1 VAL 267 H -0.01 0.36 -0.04 -0.55 8.24 7.99 1a8hA1 VAL 267 HA 0.12 0.27 0.94 -0.75 4.13 4.70 1a8hA1 VAL 267 HB -0.12 -0.01 0.15 -0.04 2.12 2.10 1a8hA1 VAL 267 HG13 0.25 0.00 -0.17 -0.04 0.97 1.01 1a8hA1 VAL 267 HG23 0.03 -0.00 -0.11 -0.04 0.95 0.82 1a8hA1 PHE 268 H -0.10 0.22 0.10 -0.55 8.34 8.01 1a8hA1 PHE 268 HA 0.05 0.05 0.34 -0.75 4.62 4.30 1a8hA1 PHE 268 HB2 -0.18 0.16 0.27 -0.04 3.15 3.36 1a8hA1 PHE 268 HB3 -0.23 -0.05 0.01 -0.04 3.06 2.75 1a8hA1 PHE 268 HD2 -0.91 -0.03 -0.03 -0.04 7.28 6.26 1a8hA1 PHE 268 HE2 -0.49 0.03 -0.03 -0.04 7.38 6.85 1a8hA1 PHE 268 HZ -0.10 0.02 -0.02 -0.04 7.32 7.17 1a8hA1 TRP 269 H 0.34 0.63 0.04 -0.55 7.97 8.43 1a8hA1 TRP 269 HA -0.01 -0.08 0.30 -0.75 4.62 4.07 1a8hA1 TRP 269 HB2 -0.07 0.04 0.19 -0.04 3.23 3.36 1a8hA1 TRP 269 HB3 0.15 0.27 0.06 -0.04 3.23 3.67 1a8hA1 TRP 269 HD1 0.26 0.11 -0.03 -0.04 7.22 7.52 1a8hA1 TRP 269 HE1 0.53 0.02 -0.09 -0.04 10.20 10.62 1a8hA1 TRP 269 HE3 -0.09 -0.07 -0.04 -0.04 7.59 7.34 1a8hA1 TRP 269 HZ2 0.36 0.01 -0.12 -0.04 7.44 7.64 1a8hA1 TRP 269 HZ3 -0.19 -0.04 -0.22 -0.04 7.13 6.64 1a8hA1 TRP 269 HH2 -0.13 -0.05 -0.16 -0.04 7.19 6.82 1a8hA1 PRO 270 HA -0.23 0.06 0.41 -0.51 4.44 4.18 1a8hA1 PRO 270 HB2 0.13 0.06 -0.09 -0.04 2.28 2.34 1a8hA1 PRO 270 HB3 -0.12 0.03 0.02 -0.04 2.02 1.90 1a8hA1 PRO 270 HG2 0.12 0.35 -0.23 -0.04 2.03 2.22 1a8hA1 PRO 270 HG3 0.15 0.06 -0.06 -0.04 2.03 2.14 1a8hA1 PRO 270 HD2 0.22 0.16 -1.04 -0.04 3.68 2.98 1a8hA1 PRO 270 HD3 0.39 0.14 -0.48 -0.04 3.65 3.65 1a8hA1 THR 271 H 0.19 0.50 -0.25 -0.55 8.28 8.17 1a8hA1 THR 271 HA -0.03 0.08 0.54 -0.75 4.39 4.23 1a8hA1 THR 271 HB 0.17 -0.07 0.08 -0.04 4.32 4.46 1a8hA1 THR 271 HG23 0.35 0.07 -0.02 -0.04 1.22 1.58 1a8hA1 MET 272 H -0.00 0.45 -0.19 -0.55 8.47 8.19 1a8hA1 MET 272 HA -0.31 0.02 0.40 -0.75 4.52 3.87 1a8hA1 MET 272 HB2 -0.10 0.14 0.02 -0.04 2.15 2.17 1a8hA1 MET 272 HB3 -0.50 -0.05 -0.08 -0.04 2.03 1.36 1a8hA1 MET 272 HG2 -0.76 -0.06 -0.10 -0.04 2.63 1.66 1a8hA1 MET 272 HG3 -0.02 0.17 -0.10 -0.04 2.56 2.57 1a8hA1 MET 272 HE3 -0.46 0.03 -0.19 -0.04 2.10 1.43 1a8hA1 LEU 273 H -0.40 0.48 -0.19 -0.55 8.37 7.72 1a8hA1 LEU 273 HA -0.40 -0.02 0.36 -0.75 4.35 3.53 1a8hA1 LEU 273 HB2 -0.42 0.07 0.08 -0.04 1.64 1.33 1a8hA1 LEU 273 HB3 -0.28 0.31 -0.16 -0.04 1.64 1.47 1a8hA1 LEU 273 HG -1.67 -0.06 -0.05 -0.04 1.64 -0.18 1a8hA1 LEU 273 HD13 -0.75 0.00 -0.14 -0.04 0.93 -0.00 1a8hA1 LEU 273 HD23 -0.53 0.01 -0.13 -0.04 0.89 0.20 1a8hA1 LYS 274 H -0.40 0.38 -0.27 -0.55 8.42 7.58 1a8hA1 LYS 274 HA -0.48 0.08 0.34 -0.75 4.32 3.52 1a8hA1 LYS 274 HB2 -1.27 0.13 0.14 -0.04 1.87 0.83 1a8hA1 LYS 274 HB3 -0.99 0.05 0.15 -0.04 1.79 0.95 1a8hA1 LYS 274 HG2 -1.72 -0.06 -0.02 -0.04 1.46 -0.38 1a8hA1 LYS 274 HG3 -0.73 -0.01 -0.17 -0.04 1.46 0.52 1a8hA1 LYS 274 HD2 -0.81 0.05 0.00 -0.04 1.69 0.90 1a8hA1 LYS 274 HD3 -2.14 -0.03 -0.03 -0.04 1.68 -0.56 1a8hA1 LYS 274 HE2 -0.41 -0.01 -0.04 -0.04 2.99 2.49 1a8hA1 LYS 274 HE3 -0.30 0.02 -0.03 -0.04 2.99 2.64 1a8hA1 ALA 275 H -0.50 0.55 -0.13 -0.55 8.40 7.77 1a8hA1 ALA 275 HA -0.12 0.04 0.39 -0.75 4.34 3.89 1a8hA1 ALA 275 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 1a8hA1 ALA 276 H -0.19 0.35 -0.52 -0.55 8.40 7.50 1a8hA1 ALA 276 HA -0.02 0.04 0.51 -0.75 4.34 4.11 1a8hA1 ALA 276 HB3 -0.12 -0.03 0.07 -0.04 1.41 1.28 1a8hA1 GLY 277 H -0.14 0.40 -0.34 -0.55 8.43 7.80 1a8hA1 GLY 277 HA2 -0.06 0.02 0.24 -0.51 4.01 3.70 1a8hA1 GLY 277 HA3 -0.01 0.04 0.58 -0.51 4.01 4.11 1a8hA1 ILE 278 H -0.13 0.50 -0.01 -0.55 8.25 8.06 1a8hA1 ILE 278 HA 0.08 0.18 0.76 -0.75 4.18 4.45 1a8hA1 ILE 278 HB -0.25 -0.10 0.02 -0.04 1.89 1.52 1a8hA1 ILE 278 HG12 -0.21 0.07 -0.22 -0.04 1.49 1.08 1a8hA1 ILE 278 HG13 -0.20 -0.02 -0.31 -0.04 1.21 0.64 1a8hA1 ILE 278 HG23 -0.24 0.04 -0.11 -0.04 0.93 0.58 1a8hA1 ILE 278 HD13 -0.73 -0.04 -0.10 -0.04 0.88 -0.03 1a8hA1 PRO 279 HA 0.10 -0.02 0.34 -0.51 4.44 4.36 1a8hA1 PRO 279 HB2 0.27 0.11 -0.10 -0.04 2.28 2.52 1a8hA1 PRO 279 HB3 0.12 -0.00 0.06 -0.04 2.02 2.16 1a8hA1 PRO 279 HG2 0.30 0.05 0.01 -0.04 2.03 2.34 1a8hA1 PRO 279 HG3 0.17 0.02 0.03 -0.04 2.03 2.21 1a8hA1 PRO 279 HD2 0.47 0.06 0.11 -0.04 3.68 4.27 1a8hA1 PRO 279 HD3 0.24 0.23 0.23 -0.04 3.65 4.30 1a8hA1 MET 280 H 0.02 0.04 0.10 -0.55 8.47 8.09 1a8hA1 MET 280 HA -0.14 -0.00 0.42 -0.75 4.52 4.04 1a8hA1 MET 280 HB2 -0.14 -0.04 0.11 -0.04 2.15 2.03 1a8hA1 MET 280 HB3 -0.36 0.21 -0.00 -0.04 2.03 1.83 1a8hA1 MET 280 HG2 -0.16 -0.01 0.00 -0.04 2.63 2.43 1a8hA1 MET 280 HG3 -1.03 -0.01 0.01 -0.04 2.56 1.48 1a8hA1 MET 280 HE3 -0.78 0.01 -0.03 -0.04 2.10 1.26 1a8hA1 TYR 281 H -0.52 -0.02 0.06 -0.55 8.29 7.26 1a8hA1 TYR 281 HA -0.62 0.16 0.44 -0.75 4.56 3.78 1a8hA1 TYR 281 HB2 -0.28 0.11 0.03 -0.04 3.06 2.88 1a8hA1 TYR 281 HB3 -0.03 -0.06 0.01 -0.04 2.98 2.85 1a8hA1 TYR 281 HD2 0.19 0.03 -0.38 -0.04 7.15 6.95 1a8hA1 TYR 281 HE2 0.22 -0.01 -0.17 -0.04 6.85 6.85 1a8hA1 ARG 282 H -0.13 0.44 0.19 -0.55 8.46 8.40 1a8hA1 ARG 282 HA -0.17 0.08 0.56 -0.75 4.34 4.06 1a8hA1 ARG 282 HB2 -0.00 -0.02 -0.08 -0.04 1.90 1.76 1a8hA1 ARG 282 HB3 0.10 0.01 -0.02 -0.04 1.80 1.85 1a8hA1 ARG 282 HG2 0.26 -0.00 0.01 -0.04 1.67 1.89 1a8hA1 ARG 282 HG3 -0.30 -0.06 -0.07 -0.04 1.67 1.20 1a8hA1 ARG 282 HD2 -0.07 -0.10 0.03 -0.04 3.22 3.04 1a8hA1 ARG 282 HD3 -0.12 0.02 0.03 -0.04 3.22 3.11 1a8hA1 HIS 283 H -0.10 0.35 0.29 -0.55 8.41 8.41 1a8hA1 HIS 283 HA -0.06 0.43 0.98 -0.75 4.63 5.23 1a8hA1 HIS 283 HB2 -1.13 -0.09 0.08 -0.04 3.26 2.08 1a8hA1 HIS 283 HB3 -0.57 -0.07 -0.01 -0.04 3.20 2.51 1a8hA1 HIS 283 HD2 -0.73 -0.02 -0.10 -0.04 6.97 6.07 1a8hA1 HIS 283 HE1 -0.07 -0.11 -0.06 -0.04 7.75 7.46 1a8hA1 LEU 284 H 0.06 0.82 0.41 -0.55 8.37 9.11 1a8hA1 LEU 284 HA -0.17 0.12 0.91 -0.75 4.35 4.45 1a8hA1 LEU 284 HB2 -0.02 0.05 -0.06 -0.04 1.64 1.57 1a8hA1 LEU 284 HB3 0.09 -0.02 0.13 -0.04 1.64 1.80 1a8hA1 LEU 284 HG -0.05 -0.08 -0.29 -0.04 1.64 1.18 1a8hA1 LEU 284 HD13 -0.14 0.02 -0.12 -0.04 0.93 0.65 1a8hA1 LEU 284 HD23 0.11 0.01 -0.23 -0.04 0.89 0.75 1a8hA1 ASN 285 H -0.09 0.97 0.30 -0.55 8.53 9.16 1a8hA1 ASN 285 HA -0.04 0.08 0.97 -0.75 4.76 5.02 1a8hA1 ASN 285 HB2 -0.02 -0.06 0.18 -0.04 2.88 2.93 1a8hA1 ASN 285 HB3 -0.03 0.02 0.03 -0.04 2.79 2.77 1a8hA1 ASN 285 HD21 -0.40 0.01 -0.13 -0.04 7.03 6.47 1a8hA1 ASN 285 HD22 -0.09 0.10 -0.28 -0.04 7.74 7.43 1a8hA1 VAL 286 H -0.09 0.22 0.13 -0.55 8.24 7.95 1a8hA1 VAL 286 HA -0.20 0.21 0.79 -0.75 4.13 4.17 1a8hA1 VAL 286 HB -1.22 0.00 0.07 -0.04 2.12 0.93 1a8hA1 VAL 286 HG13 -0.70 0.01 -0.26 -0.04 0.97 -0.02 1a8hA1 VAL 286 HG23 -0.25 0.03 -0.17 -0.04 0.95 0.52 1a8hA1 GLY 287 H -0.26 0.65 0.46 -0.55 8.43 8.73 1a8hA1 GLY 287 HA2 -1.04 0.03 0.87 -0.51 4.01 3.36 1a8hA1 GLY 287 HA3 -0.57 0.06 0.41 -0.51 4.01 3.40 1a8hA1 GLY 288 H -0.30 0.03 0.07 -0.55 8.43 7.69 1a8hA1 GLY 288 HA2 -0.24 0.10 0.52 -0.51 4.01 3.88 1a8hA1 GLY 288 HA3 -0.14 0.09 -0.14 -0.51 4.01 3.30 1a8hA1 PHE 289 H -0.05 0.12 0.10 -0.55 8.34 7.95 1a8hA1 PHE 289 HA -0.05 0.09 0.67 -0.75 4.62 4.57 1a8hA1 PHE 289 HB2 -0.03 0.01 0.10 -0.04 3.15 3.19 1a8hA1 PHE 289 HB3 -0.04 0.01 -0.12 -0.04 3.06 2.87 1a8hA1 PHE 289 HD2 0.00 0.03 0.01 -0.04 7.28 7.29 1a8hA1 PHE 289 HE2 0.04 0.01 -0.02 -0.04 7.38 7.36 1a8hA1 PHE 289 HZ 0.04 0.01 -0.04 -0.04 7.32 7.29 1a8hA1 LEU 290 H 0.09 0.09 0.10 -0.55 8.37 8.10 1a8hA1 LEU 290 HA -0.10 0.37 0.81 -0.75 4.35 4.67 1a8hA1 LEU 290 HB2 -0.04 -0.16 0.17 -0.04 1.64 1.57 1a8hA1 LEU 290 HB3 -0.05 -0.01 0.10 -0.04 1.64 1.63 1a8hA1 LEU 290 HG -0.26 0.14 -0.01 -0.04 1.64 1.46 1a8hA1 LEU 290 HD13 -0.68 0.02 -0.16 -0.04 0.93 0.07 1a8hA1 LEU 290 HD23 -0.13 -0.02 -0.03 -0.04 0.89 0.67 1a8hA1 LEU 291 H -0.01 0.39 -0.11 -0.55 8.37 8.09 1a8hA1 LEU 291 HA -0.03 -0.12 0.37 -0.75 4.35 3.80 1a8hA1 LEU 291 HB2 -0.01 0.03 -0.29 -0.04 1.64 1.32 1a8hA1 LEU 291 HB3 -0.01 -0.01 -0.49 -0.04 1.64 1.09 1a8hA1 LEU 291 HG 0.03 0.06 -0.24 -0.04 1.64 1.45 1a8hA1 LEU 291 HD13 0.01 0.05 -0.24 -0.04 0.93 0.71 1a8hA1 LEU 291 HD23 0.03 -0.04 -0.23 -0.04 0.89 0.61 1a8hA1 GLY 292 H -0.03 0.70 0.25 -0.55 8.43 8.80 1a8hA1 GLY 292 HA2 -0.02 0.13 0.52 -0.51 4.01 4.13 1a8hA1 GLY 292 HA3 -0.02 0.01 0.40 -0.51 4.01 3.89 1a8hA1 PRO 293 HA 0.00 0.11 0.40 -0.51 4.44 4.45 1a8hA1 PRO 293 HB2 -0.00 0.03 0.05 -0.04 2.28 2.32 1a8hA1 PRO 293 HB3 -0.00 -0.08 0.15 -0.04 2.02 2.04 1a8hA1 PRO 293 HG2 -0.00 0.02 0.15 -0.04 2.03 2.16 1a8hA1 PRO 293 HG3 -0.00 0.04 0.31 -0.04 2.03 2.34 1a8hA1 PRO 293 HD2 -0.01 0.03 0.31 -0.04 3.68 3.97 1a8hA1 PRO 293 HD3 -0.01 0.21 0.34 -0.04 3.65 4.15 1a8hA1 ASP 294 H -0.01 0.07 -0.34 -0.55 8.40 7.57 1a8hA1 ASP 294 HA -0.00 0.20 0.60 -0.75 4.63 4.67 1a8hA1 ASP 294 HB2 -0.01 0.04 0.14 -0.04 2.71 2.85 1a8hA1 ASP 294 HB3 -0.01 0.03 0.04 -0.04 2.70 2.73 1a8hA1 GLY 295 H -0.01 0.44 -0.65 -0.55 8.43 7.66 1a8hA1 GLY 295 HA2 -0.01 0.05 0.19 -0.51 4.01 3.73 1a8hA1 GLY 295 HA3 -0.01 0.07 0.31 -0.51 4.01 3.88 1a8hA1 ARG 296 H -0.02 -0.05 -0.61 -0.55 8.46 7.24 1a8hA1 ARG 296 HA -0.02 0.21 0.82 -0.75 4.34 4.59 1a8hA1 ARG 296 HB2 -0.02 -0.08 -0.13 -0.04 1.90 1.63 1a8hA1 ARG 296 HB3 -0.03 0.00 0.01 -0.04 1.80 1.74 1a8hA1 ARG 296 HG2 -0.01 0.13 -0.32 -0.04 1.67 1.42 1a8hA1 ARG 296 HG3 -0.01 0.00 -0.11 -0.04 1.67 1.51 1a8hA1 ARG 296 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 1a8hA1 ARG 296 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.17 1a8hA1 LYS 297 H -0.05 0.17 0.09 -0.55 8.42 8.07 1a8hA1 LYS 297 HA -0.11 -0.03 0.40 -0.75 4.32 3.83 1a8hA1 LYS 297 HB2 -0.11 0.01 0.11 -0.04 1.87 1.84 1a8hA1 LYS 297 HB3 -0.21 0.06 0.03 -0.04 1.79 1.62 1a8hA1 LYS 297 HG2 -0.12 -0.01 0.01 -0.04 1.46 1.30 1a8hA1 LYS 297 HG3 -0.09 0.04 0.06 -0.04 1.46 1.43 1a8hA1 LYS 297 HD2 -0.55 -0.01 0.01 -0.04 1.69 1.10 1a8hA1 LYS 297 HD3 -0.55 -0.02 -0.01 -0.04 1.68 1.06 1a8hA1 LYS 297 HE2 -0.08 0.03 0.01 -0.04 2.99 2.91 1a8hA1 LYS 297 HE3 -0.14 0.01 0.01 -0.04 2.99 2.84 1a8hA1 MET 298 H -0.10 0.11 0.21 -0.55 8.47 8.14 1a8hA1 MET 298 HA -0.06 0.05 0.26 -0.75 4.52 4.02 1a8hA1 MET 298 HB2 -0.11 -0.03 0.08 -0.04 2.15 2.04 1a8hA1 MET 298 HB3 -0.07 -0.10 0.06 -0.04 2.03 1.87 1a8hA1 MET 298 HG2 -0.04 0.08 0.09 -0.04 2.63 2.71 1a8hA1 MET 298 HG3 -0.07 0.19 0.18 -0.04 2.56 2.82 1a8hA1 MET 298 HE3 -0.03 -0.03 0.11 -0.04 2.10 2.11 1a8hA1 SER 299 H -0.05 0.12 0.08 -0.55 8.46 8.07 1a8hA1 SER 299 HA -0.06 0.07 0.38 -0.75 4.49 4.12 1a8hA1 SER 299 HB2 -0.05 0.14 -0.33 -0.04 3.95 3.67 1a8hA1 SER 299 HB3 -0.04 -0.18 -0.06 -0.04 3.93 3.62 1a8hA1 LYS 300 H -0.03 0.22 0.15 -0.55 8.42 8.20 1a8hA1 LYS 300 HA -0.02 0.09 0.47 -0.75 4.32 4.11 1a8hA1 LYS 300 HB2 -0.02 0.02 0.16 -0.04 1.87 2.00 1a8hA1 LYS 300 HB3 -0.02 -0.05 0.20 -0.04 1.79 1.88 1a8hA1 LYS 300 HG2 -0.01 0.05 -0.06 -0.04 1.46 1.40 1a8hA1 LYS 300 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 1a8hA1 LYS 300 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.65 1a8hA1 LYS 300 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1a8hA1 LYS 300 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1a8hA1 LYS 300 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 1a8hA1 THR 301 H -0.02 0.11 0.03 -0.55 8.28 7.85 1a8hA1 THR 301 HA -0.01 0.11 0.33 -0.75 4.39 4.06 1a8hA1 THR 301 HB -0.01 0.09 0.01 -0.04 4.32 4.36 1a8hA1 THR 301 HG23 -0.01 0.00 0.07 -0.04 1.22 1.24 1a8hA1 LEU 302 H -0.02 -0.03 -0.55 -0.55 8.37 7.22 1a8hA1 LEU 302 HA -0.01 0.17 0.52 -0.75 4.35 4.28 1a8hA1 LEU 302 HB2 -0.02 -0.15 -0.05 -0.04 1.64 1.38 1a8hA1 LEU 302 HB3 -0.02 0.05 0.05 -0.04 1.64 1.68 1a8hA1 LEU 302 HG -0.03 -0.16 -0.10 -0.04 1.64 1.31 1a8hA1 LEU 302 HD13 -0.04 -0.00 -0.11 -0.04 0.93 0.74 1a8hA1 LEU 302 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.73 1a8hA1 GLY 303 H -0.02 0.51 -0.17 -0.55 8.43 8.20 1a8hA1 GLY 303 HA2 -0.01 -0.03 0.43 -0.51 4.01 3.89 1a8hA1 GLY 303 HA3 -0.01 0.07 0.40 -0.51 4.01 3.97 1a8hA1 ASN 304 H -0.02 0.07 -0.41 -0.55 8.53 7.63 1a8hA1 ASN 304 HA -0.01 0.24 0.78 -0.75 4.76 5.01 1a8hA1 ASN 304 HB2 -0.02 -0.14 0.18 -0.04 2.88 2.86 1a8hA1 ASN 304 HB3 -0.02 0.16 -0.03 -0.04 2.79 2.86 1a8hA1 ASN 304 HD21 -0.04 0.27 -0.65 -0.04 7.03 6.58 1a8hA1 ASN 304 HD22 -0.02 -0.14 -0.13 -0.04 7.74 7.41 1a8hA1 VAL 305 H -0.02 0.11 -0.27 -0.55 8.24 7.52 1a8hA1 VAL 305 HA -0.03 -0.00 0.51 -0.75 4.13 3.86 1a8hA1 VAL 305 HB -0.03 -0.08 -0.05 -0.04 2.12 1.92 1a8hA1 VAL 305 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.84 1a8hA1 VAL 305 HG23 -0.01 0.00 -0.15 -0.04 0.95 0.75 1a8hA1 VAL 306 H -0.01 0.16 0.18 -0.55 8.24 8.03 1a8hA1 VAL 306 HA 0.01 0.19 0.87 -0.75 4.13 4.44 1a8hA1 VAL 306 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 1a8hA1 VAL 306 HG13 0.02 -0.02 -0.28 -0.04 0.97 0.65 1a8hA1 VAL 306 HG23 0.00 0.06 -0.15 -0.04 0.95 0.82 1a8hA1 ASP 307 H 0.03 0.24 0.08 -0.55 8.40 8.20 1a8hA1 ASP 307 HA 0.07 0.17 0.81 -0.75 4.63 4.93 1a8hA1 ASP 307 HB2 0.06 0.10 0.04 -0.04 2.71 2.86 1a8hA1 ASP 307 HB3 0.06 -0.01 0.17 -0.04 2.70 2.88 1a8hA1 PRO 308 HA -0.06 0.13 0.44 -0.51 4.44 4.44 1a8hA1 PRO 308 HB2 -0.40 0.13 -0.08 -0.04 2.28 1.89 1a8hA1 PRO 308 HB3 -0.11 0.08 0.05 -0.04 2.02 2.00 1a8hA1 PRO 308 HG2 -1.04 0.08 -0.01 -0.04 2.03 1.02 1a8hA1 PRO 308 HG3 -0.18 0.00 -0.14 -0.04 2.03 1.67 1a8hA1 PRO 308 HD2 0.08 0.11 0.29 -0.04 3.68 4.12 1a8hA1 PRO 308 HD3 0.01 0.21 0.29 -0.04 3.65 4.11 1a8hA1 PHE 309 H -0.12 0.15 -0.12 -0.55 8.34 7.70 1a8hA1 PHE 309 HA 0.06 0.16 0.41 -0.75 4.62 4.50 1a8hA1 PHE 309 HB2 0.01 -0.01 0.00 -0.04 3.15 3.11 1a8hA1 PHE 309 HB3 0.01 0.09 0.02 -0.04 3.06 3.14 1a8hA1 PHE 309 HD2 0.02 -0.00 0.01 -0.04 7.28 7.27 1a8hA1 PHE 309 HE2 0.03 0.16 -0.16 -0.04 7.38 7.37 1a8hA1 PHE 309 HZ -0.00 -0.03 -0.14 -0.04 7.32 7.11 1a8hA1 ALA 310 H 0.12 0.06 -0.34 -0.55 8.40 7.70 1a8hA1 ALA 310 HA 0.08 0.15 0.48 -0.75 4.34 4.30 1a8hA1 ALA 310 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 1a8hA1 LEU 311 H 0.05 0.31 -0.16 -0.55 8.37 8.03 1a8hA1 LEU 311 HA 0.15 0.05 0.37 -0.75 4.35 4.16 1a8hA1 LEU 311 HB2 0.02 0.09 0.16 -0.04 1.64 1.87 1a8hA1 LEU 311 HB3 0.03 0.05 -0.07 -0.04 1.64 1.61 1a8hA1 LEU 311 HG -0.08 0.01 0.02 -0.04 1.64 1.54 1a8hA1 LEU 311 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 1a8hA1 LEU 311 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 1a8hA1 LEU 312 H 0.06 0.28 -0.45 -0.55 8.37 7.72 1a8hA1 LEU 312 HA 0.10 0.08 0.34 -0.75 4.35 4.11 1a8hA1 LEU 312 HB2 0.04 0.04 0.00 -0.04 1.64 1.68 1a8hA1 LEU 312 HB3 0.10 0.06 0.08 -0.04 1.64 1.85 1a8hA1 LEU 312 HG 0.11 -0.16 -0.15 -0.04 1.64 1.40 1a8hA1 LEU 312 HD13 0.12 0.06 -0.12 -0.04 0.93 0.96 1a8hA1 LEU 312 HD23 0.13 0.02 -0.21 -0.04 0.89 0.79 1a8hA1 GLU 313 H 0.08 0.34 -0.31 -0.55 8.60 8.17 1a8hA1 GLU 313 HA 0.05 0.07 0.46 -0.75 4.29 4.12 1a8hA1 GLU 313 HB2 0.06 0.08 0.16 -0.04 2.09 2.35 1a8hA1 GLU 313 HB3 0.03 0.05 0.03 -0.04 1.99 2.05 1a8hA1 GLU 313 HG2 0.02 -0.04 0.03 -0.04 2.34 2.30 1a8hA1 GLU 313 HG3 0.01 0.02 0.09 -0.04 2.34 2.43 1a8hA1 LYS 314 H 0.05 0.12 -0.49 -0.55 8.42 7.55 1a8hA1 LYS 314 HA -0.15 0.15 0.64 -0.75 4.32 4.20 1a8hA1 LYS 314 HB2 0.02 0.04 0.10 -0.04 1.87 1.99 1a8hA1 LYS 314 HB3 -0.39 -0.00 -0.01 -0.04 1.79 1.35 1a8hA1 LYS 314 HG2 -0.39 -0.00 -0.01 -0.04 1.46 1.02 1a8hA1 LYS 314 HG3 -0.14 0.03 0.00 -0.04 1.46 1.31 1a8hA1 LYS 314 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 1a8hA1 LYS 314 HD3 0.07 -0.05 -0.04 -0.04 1.68 1.62 1a8hA1 LYS 314 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1a8hA1 LYS 314 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.90 1a8hA1 TYR 315 H 0.18 0.39 0.06 -0.55 8.29 8.37 1a8hA1 TYR 315 HA -0.21 0.23 0.89 -0.75 4.56 4.71 1a8hA1 TYR 315 HB2 -0.08 0.05 0.03 -0.04 3.06 3.01 1a8hA1 TYR 315 HB3 -0.32 -0.04 0.06 -0.04 2.98 2.64 1a8hA1 TYR 315 HD2 -0.48 0.14 0.04 -0.04 7.15 6.82 1a8hA1 TYR 315 HE2 -0.14 -0.05 -0.01 -0.04 6.85 6.61 1a8hA1 GLY 316 H 0.11 0.26 -0.06 -0.55 8.43 8.19 1a8hA1 GLY 316 HA2 0.10 0.13 0.40 -0.51 4.01 4.13 1a8hA1 GLY 316 HA3 0.15 0.16 0.79 -0.51 4.01 4.59 1a8hA1 ARG 317 H 0.11 0.22 0.18 -0.55 8.46 8.42 1a8hA1 ARG 317 HA 0.12 0.01 0.44 -0.75 4.34 4.16 1a8hA1 ARG 317 HB2 0.12 0.22 0.20 -0.04 1.90 2.40 1a8hA1 ARG 317 HB3 0.11 -0.04 0.21 -0.04 1.80 2.04 1a8hA1 ARG 317 HG2 0.13 -0.03 -0.52 -0.04 1.67 1.21 1a8hA1 ARG 317 HG3 0.12 0.13 -0.12 -0.04 1.67 1.77 1a8hA1 ARG 317 HD2 0.10 -0.14 -0.01 -0.04 3.22 3.12 1a8hA1 ARG 317 HD3 0.10 0.06 -0.13 -0.04 3.22 3.21 1a8hA1 ASP 318 H 0.16 0.11 -0.07 -0.55 8.40 8.05 1a8hA1 ASP 318 HA 0.17 0.18 0.43 -0.75 4.63 4.66 1a8hA1 ASP 318 HB2 0.28 0.06 0.04 -0.04 2.71 3.05 1a8hA1 ASP 318 HB3 0.26 0.04 0.01 -0.04 2.70 2.97 1a8hA1 ALA 319 H 0.26 0.21 -0.36 -0.55 8.40 7.97 1a8hA1 ALA 319 HA 0.23 0.03 0.38 -0.75 4.34 4.23 1a8hA1 ALA 319 HB3 0.34 0.04 -0.04 -0.04 1.41 1.71 1a8hA1 LEU 320 H 0.16 0.43 -0.21 -0.55 8.37 8.20 1a8hA1 LEU 320 HA 0.14 -0.04 0.37 -0.75 4.35 4.07 1a8hA1 LEU 320 HB2 0.09 0.01 0.01 -0.04 1.64 1.72 1a8hA1 LEU 320 HB3 0.11 0.20 0.16 -0.04 1.64 2.07 1a8hA1 LEU 320 HG 0.07 0.04 -0.18 -0.04 1.64 1.53 1a8hA1 LEU 320 HD13 0.11 -0.04 -0.03 -0.04 0.93 0.93 1a8hA1 LEU 320 HD23 -0.01 -0.05 -0.07 -0.04 0.89 0.72 1a8hA1 ARG 321 H 0.14 0.60 -0.05 -0.55 8.46 8.60 1a8hA1 ARG 321 HA 0.06 -0.05 0.36 -0.75 4.34 3.95 1a8hA1 ARG 321 HB2 0.14 0.16 0.19 -0.04 1.90 2.34 1a8hA1 ARG 321 HB3 0.07 0.02 0.12 -0.04 1.80 1.96 1a8hA1 ARG 321 HG2 0.08 -0.12 0.09 -0.04 1.67 1.68 1a8hA1 ARG 321 HG3 0.11 0.18 0.18 -0.04 1.67 2.10 1a8hA1 ARG 321 HD2 0.11 0.24 0.06 -0.04 3.22 3.59 1a8hA1 ARG 321 HD3 0.12 -0.18 -0.06 -0.04 3.22 3.06 1a8hA1 TYR 322 H 0.25 0.49 -0.22 -0.55 8.29 8.26 1a8hA1 TYR 322 HA 0.01 0.03 0.34 -0.75 4.56 4.19 1a8hA1 TYR 322 HB2 0.07 0.07 0.03 -0.04 3.06 3.19 1a8hA1 TYR 322 HB3 0.07 0.07 0.12 -0.04 2.98 3.20 1a8hA1 TYR 322 HD2 0.05 0.02 -0.13 -0.04 7.15 7.05 1a8hA1 TYR 322 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.73 1a8hA1 TYR 323 H 0.32 0.60 -0.11 -0.55 8.29 8.54 1a8hA1 TYR 323 HA -0.06 -0.02 0.37 -0.75 4.56 4.09 1a8hA1 TYR 323 HB2 0.05 -0.02 0.12 -0.04 3.06 3.18 1a8hA1 TYR 323 HB3 0.03 0.17 0.19 -0.04 2.98 3.32 1a8hA1 TYR 323 HD2 -0.02 0.04 -0.05 -0.04 7.15 7.09 1a8hA1 TYR 323 HE2 -0.03 -0.02 -0.09 -0.04 6.85 6.67 1a8hA1 LEU 324 H 0.02 0.57 -0.17 -0.55 8.37 8.25 1a8hA1 LEU 324 HA -0.40 -0.01 0.41 -0.75 4.35 3.59 1a8hA1 LEU 324 HB2 0.02 0.15 0.07 -0.04 1.64 1.85 1a8hA1 LEU 324 HB3 0.20 -0.06 0.02 -0.04 1.64 1.76 1a8hA1 LEU 324 HG 0.12 0.05 0.03 -0.04 1.64 1.80 1a8hA1 LEU 324 HD13 0.11 -0.03 -0.11 -0.04 0.93 0.86 1a8hA1 LEU 324 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.78 1a8hA1 LEU 325 H -0.17 0.49 -0.21 -0.55 8.37 7.94 1a8hA1 LEU 325 HA -0.13 0.10 0.63 -0.75 4.35 4.19 1a8hA1 LEU 325 HB2 -0.29 0.06 0.08 -0.04 1.64 1.45 1a8hA1 LEU 325 HB3 -0.47 -0.07 -0.04 -0.04 1.64 1.01 1a8hA1 LEU 325 HG -0.22 0.02 -0.02 -0.04 1.64 1.38 1a8hA1 LEU 325 HD13 -0.26 0.00 -0.09 -0.04 0.93 0.53 1a8hA1 LEU 325 HD23 -0.67 -0.01 -0.07 -0.04 0.89 0.09 1a8hA1 ARG 326 H -0.36 0.65 0.02 -0.55 8.46 8.22 1a8hA1 ARG 326 HA -0.15 0.07 0.61 -0.75 4.34 4.12 1a8hA1 ARG 326 HB2 -0.65 -0.05 0.01 -0.04 1.90 1.18 1a8hA1 ARG 326 HB3 -0.72 0.11 0.07 -0.04 1.80 1.21 1a8hA1 ARG 326 HG2 -0.18 -0.07 -0.10 -0.04 1.67 1.28 1a8hA1 ARG 326 HG3 -0.11 0.02 -0.32 -0.04 1.67 1.22 1a8hA1 ARG 326 HD2 -0.06 0.12 0.09 -0.04 3.22 3.33 1a8hA1 ARG 326 HD3 -0.08 -0.05 -0.18 -0.04 3.22 2.87 1a8hA1 GLU 327 H -0.27 0.48 -0.09 -0.55 8.60 8.19 1a8hA1 GLU 327 HA -0.08 0.14 0.72 -0.75 4.29 4.32 1a8hA1 GLU 327 HB2 -0.17 -0.04 0.10 -0.04 2.09 1.94 1a8hA1 GLU 327 HB3 -0.57 0.03 -0.01 -0.04 1.99 1.39 1a8hA1 GLU 327 HG2 0.09 -0.10 -0.02 -0.04 2.34 2.27 1a8hA1 GLU 327 HG3 -0.05 0.03 0.11 -0.04 2.34 2.39 1a8hA1 ILE 328 H -0.15 0.27 -0.30 -0.55 8.25 7.52 1a8hA1 ILE 328 HA -0.16 0.27 1.09 -0.75 4.18 4.62 1a8hA1 ILE 328 HB -0.03 0.16 0.16 -0.04 1.89 2.14 1a8hA1 ILE 328 HG12 -0.23 0.08 -0.21 -0.04 1.49 1.09 1a8hA1 ILE 328 HG13 -0.35 -0.08 -0.24 -0.04 1.21 0.50 1a8hA1 ILE 328 HG23 -0.29 -0.02 -0.16 -0.04 0.93 0.43 1a8hA1 ILE 328 HD13 -0.29 -0.04 -0.06 -0.04 0.88 0.45 1a8hA1 PRO 329 HA -0.73 -0.03 0.51 -0.51 4.44 3.68 1a8hA1 PRO 329 HB2 -0.21 -0.04 0.02 -0.04 2.28 2.01 1a8hA1 PRO 329 HB3 -0.61 0.03 0.08 -0.04 2.02 1.47 1a8hA1 PRO 329 HG2 -0.15 0.01 0.05 -0.04 2.03 1.90 1a8hA1 PRO 329 HG3 -0.33 0.05 -0.00 -0.04 2.03 1.71 1a8hA1 PRO 329 HD2 -0.16 0.07 0.16 -0.04 3.68 3.70 1a8hA1 PRO 329 HD3 -0.17 0.38 0.15 -0.04 3.65 3.97 1a8hA1 TYR 330 H 0.05 0.14 0.30 -0.55 8.29 8.22 1a8hA1 TYR 330 HA 0.14 -0.04 0.54 -0.75 4.56 4.44 1a8hA1 TYR 330 HB2 0.19 -0.01 0.23 -0.04 3.06 3.43 1a8hA1 TYR 330 HB3 -0.07 0.19 0.27 -0.04 2.98 3.33 1a8hA1 TYR 330 HD2 0.10 0.04 -0.07 -0.04 7.15 7.18 1a8hA1 TYR 330 HE2 -0.01 -0.08 -0.33 -0.04 6.85 6.38 1a8hA1 GLY 331 H -0.43 -0.11 0.35 -0.55 8.43 7.70 1a8hA1 GLY 331 HA2 -0.23 0.18 0.49 -0.51 4.01 3.94 1a8hA1 GLY 331 HA3 -0.01 0.23 0.92 -0.51 4.01 4.64 1a8hA1 GLN 332 H -0.11 0.50 -0.07 -0.55 8.47 8.25 1a8hA1 GLN 332 HA -0.04 0.12 1.00 -0.75 4.36 4.68 1a8hA1 GLN 332 HB2 -0.08 0.08 -0.05 -0.04 2.15 2.05 1a8hA1 GLN 332 HB3 -0.06 -0.01 0.05 -0.04 2.02 1.96 1a8hA1 GLN 332 HG2 -0.04 -0.02 -0.35 -0.04 2.40 1.95 1a8hA1 GLN 332 HG3 -0.08 0.08 -0.25 -0.04 2.39 2.10 1a8hA1 GLN 332 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.89 1a8hA1 GLN 332 HE22 -0.03 0.06 -0.07 -0.04 7.69 7.62 1a8hA1 ASP 333 H -0.04 0.13 0.19 -0.55 8.40 8.13 1a8hA1 ASP 333 HA -0.03 0.12 0.61 -0.75 4.63 4.58 1a8hA1 ASP 333 HB2 0.00 0.03 0.22 -0.04 2.71 2.92 1a8hA1 ASP 333 HB3 0.04 0.03 0.03 -0.04 2.70 2.75 1a8hA1 THR 334 H -0.07 0.43 0.38 -0.55 8.28 8.48 1a8hA1 THR 334 HA -0.05 0.20 0.94 -0.75 4.39 4.73 1a8hA1 THR 334 HB -0.14 -0.09 0.04 -0.04 4.32 4.09 1a8hA1 THR 334 HG23 -0.07 0.08 0.04 -0.04 1.22 1.23 1a8hA1 PRO 335 HA -0.02 0.30 0.61 -0.51 4.44 4.82 1a8hA1 PRO 335 HB2 0.00 0.02 -0.06 -0.04 2.28 2.20 1a8hA1 PRO 335 HB3 -0.01 -0.08 0.01 -0.04 2.02 1.90 1a8hA1 PRO 335 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 1a8hA1 PRO 335 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 1a8hA1 PRO 335 HD2 -0.02 0.13 0.23 -0.04 3.68 3.98 1a8hA1 PRO 335 HD3 -0.02 0.14 0.17 -0.04 3.65 3.91 1a8hA1 VAL 336 H 0.01 0.62 0.20 -0.55 8.24 8.52 1a8hA1 VAL 336 HA 0.14 0.19 0.87 -0.75 4.13 4.58 1a8hA1 VAL 336 HB 0.24 -0.05 0.04 -0.04 2.12 2.30 1a8hA1 VAL 336 HG13 -0.05 0.05 -0.22 -0.04 0.97 0.71 1a8hA1 VAL 336 HG23 0.04 -0.00 -0.16 -0.04 0.95 0.79 1a8hA1 SER 337 H 0.10 0.29 0.20 -0.55 8.46 8.51 1a8hA1 SER 337 HA -0.01 0.19 0.61 -0.75 4.49 4.53 1a8hA1 SER 337 HB2 -0.02 -0.12 0.20 -0.04 3.95 3.97 1a8hA1 SER 337 HB3 0.00 0.23 -0.08 -0.04 3.93 4.04 1a8hA1 GLU 338 H -0.05 0.24 0.20 -0.55 8.60 8.45 1a8hA1 GLU 338 HA -0.20 0.16 0.62 -0.75 4.29 4.11 1a8hA1 GLU 338 HB2 -0.03 0.03 0.10 -0.04 2.09 2.15 1a8hA1 GLU 338 HB3 -0.02 0.02 0.14 -0.04 1.99 2.09 1a8hA1 GLU 338 HG2 0.02 0.02 -0.17 -0.04 2.34 2.17 1a8hA1 GLU 338 HG3 -0.04 -0.02 0.08 -0.04 2.34 2.32 1a8hA1 GLU 339 H -0.06 0.07 -0.03 -0.55 8.60 8.03 1a8hA1 GLU 339 HA -0.05 0.15 0.49 -0.75 4.29 4.12 1a8hA1 GLU 339 HB2 -0.02 0.09 -0.04 -0.04 2.09 2.07 1a8hA1 GLU 339 HB3 -0.02 0.07 0.08 -0.04 1.99 2.08 1a8hA1 GLU 339 HG2 -0.03 -0.21 0.07 -0.04 2.34 2.12 1a8hA1 GLU 339 HG3 -0.01 0.14 0.00 -0.04 2.34 2.43 1a8hA1 ALA 340 H -0.10 0.05 -0.24 -0.55 8.40 7.56 1a8hA1 ALA 340 HA -0.03 0.13 0.43 -0.75 4.34 4.12 1a8hA1 ALA 340 HB3 0.06 0.05 0.05 -0.04 1.41 1.53 1a8hA1 LEU 341 H -0.52 0.18 -0.34 -0.55 8.37 7.14 1a8hA1 LEU 341 HA -0.67 0.10 0.46 -0.75 4.35 3.48 1a8hA1 LEU 341 HB2 -1.19 0.03 0.09 -0.04 1.64 0.53 1a8hA1 LEU 341 HB3 -0.63 0.06 0.11 -0.04 1.64 1.13 1a8hA1 LEU 341 HG -0.35 0.01 -0.02 -0.04 1.64 1.25 1a8hA1 LEU 341 HD13 -0.21 -0.01 -0.07 -0.04 0.93 0.60 1a8hA1 LEU 341 HD23 -1.15 0.00 -0.31 -0.04 0.89 -0.61 1a8hA1 ARG 342 H -0.26 0.33 -0.26 -0.55 8.46 7.71 1a8hA1 ARG 342 HA -0.12 0.08 0.48 -0.75 4.34 4.03 1a8hA1 ARG 342 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 1a8hA1 ARG 342 HB3 -0.04 0.06 0.18 -0.04 1.80 1.95 1a8hA1 ARG 342 HG2 0.06 0.02 -0.22 -0.04 1.67 1.49 1a8hA1 ARG 342 HG3 0.15 -0.05 0.04 -0.04 1.67 1.77 1a8hA1 ARG 342 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.24 1a8hA1 ARG 342 HD3 0.06 0.01 -0.02 -0.04 3.22 3.23 1a8hA1 THR 343 H -0.05 0.39 -0.24 -0.55 8.28 7.82 1a8hA1 THR 343 HA 0.03 0.05 0.47 -0.75 4.39 4.19 1a8hA1 THR 343 HB -0.00 0.11 0.20 -0.04 4.32 4.59 1a8hA1 THR 343 HG23 0.03 0.00 -0.15 -0.04 1.22 1.06 1a8hA1 ARG 344 H 0.02 0.50 -0.07 -0.55 8.46 8.35 1a8hA1 ARG 344 HA 0.09 0.00 0.40 -0.75 4.34 4.08 1a8hA1 ARG 344 HB2 0.15 0.18 0.18 -0.04 1.90 2.36 1a8hA1 ARG 344 HB3 0.19 0.06 0.03 -0.04 1.80 2.04 1a8hA1 ARG 344 HG2 0.39 0.02 -0.07 -0.04 1.67 1.98 1a8hA1 ARG 344 HG3 0.34 -0.09 0.04 -0.04 1.67 1.92 1a8hA1 ARG 344 HD2 0.15 0.01 0.02 -0.04 3.22 3.35 1a8hA1 ARG 344 HD3 0.12 0.05 -0.05 -0.04 3.22 3.30 1a8hA1 TYR 345 H 0.10 0.44 -0.37 -0.55 8.29 7.92 1a8hA1 TYR 345 HA -0.13 -0.03 0.39 -0.75 4.56 4.03 1a8hA1 TYR 345 HB2 -0.06 0.08 0.13 -0.04 3.06 3.18 1a8hA1 TYR 345 HB3 0.01 0.07 0.16 -0.04 2.98 3.18 1a8hA1 TYR 345 HD2 0.06 -0.03 -0.10 -0.04 7.15 7.04 1a8hA1 TYR 345 HE2 0.20 0.06 0.01 -0.04 6.85 7.08 1a8hA1 GLU 346 H 0.14 0.53 -0.18 -0.55 8.60 8.55 1a8hA1 GLU 346 HA 0.04 0.01 0.46 -0.75 4.29 4.05 1a8hA1 GLU 346 HB2 0.09 0.24 0.27 -0.04 2.09 2.65 1a8hA1 GLU 346 HB3 0.04 -0.01 0.03 -0.04 1.99 2.01 1a8hA1 GLU 346 HG2 0.06 -0.02 0.01 -0.04 2.34 2.35 1a8hA1 GLU 346 HG3 0.10 -0.02 0.07 -0.04 2.34 2.44 1a8hA1 ALA 347 H 0.00 0.65 -0.03 -0.55 8.40 8.48 1a8hA1 ALA 347 HA -0.02 0.06 0.50 -0.75 4.34 4.13 1a8hA1 ALA 347 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1a8hA1 ASP 348 H -0.03 0.30 0.13 -0.55 8.40 8.25 1a8hA1 ASP 348 HA -0.06 0.03 0.43 -0.75 4.63 4.27 1a8hA1 ASP 348 HB2 -0.12 0.11 0.13 -0.04 2.71 2.79 1a8hA1 ASP 348 HB3 -0.12 -0.00 -0.01 -0.04 2.70 2.52 1a8hA1 LEU 349 H -0.38 0.32 -0.05 -0.55 8.37 7.72 1a8hA1 LEU 349 HA -0.60 0.10 0.64 -0.75 4.35 3.73 1a8hA1 LEU 349 HB2 -1.04 0.13 0.22 -0.04 1.64 0.91 1a8hA1 LEU 349 HB3 -2.25 -0.01 -0.03 -0.04 1.64 -0.69 1a8hA1 LEU 349 HG -0.61 0.01 -0.06 -0.04 1.64 0.95 1a8hA1 LEU 349 HD13 -0.36 -0.00 -0.05 -0.04 0.93 0.47 1a8hA1 LEU 349 HD23 -0.94 0.01 -0.18 -0.04 0.89 -0.26 1a8hA1 ALA 350 H -0.60 0.88 0.19 -0.55 8.40 8.32 1a8hA1 ALA 350 HA -0.09 0.02 0.51 -0.75 4.34 4.03 1a8hA1 ALA 350 HB3 -0.21 0.03 0.12 -0.04 1.41 1.31 1a8hA1 ASP 351 H -0.13 0.31 -0.27 -0.55 8.40 7.76 1a8hA1 ASP 351 HA -0.02 0.09 0.87 -0.75 4.63 4.82 1a8hA1 ASP 351 HB2 -0.03 0.08 0.14 -0.04 2.71 2.87 1a8hA1 ASP 351 HB3 -0.03 0.15 0.28 -0.04 2.70 3.05 1a8hA1 ASP 352 H -0.06 0.66 0.14 -0.55 8.40 8.59 1a8hA1 ASP 352 HA -0.01 -0.00 0.36 -0.75 4.63 4.23 1a8hA1 ASP 352 HB2 -0.06 0.24 0.27 -0.04 2.71 3.12 1a8hA1 ASP 352 HB3 -0.01 -0.04 -0.01 -0.04 2.70 2.59 1a8hA1 LEU 353 H -0.08 0.21 -0.27 -0.55 8.37 7.69 1a8hA1 LEU 353 HA 0.02 0.16 0.88 -0.75 4.35 4.65 1a8hA1 LEU 353 HB2 -0.08 0.09 0.09 -0.04 1.64 1.70 1a8hA1 LEU 353 HB3 0.02 0.06 0.19 -0.04 1.64 1.87 1a8hA1 LEU 353 HG 0.16 -0.02 -0.12 -0.04 1.64 1.62 1a8hA1 LEU 353 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.92 1a8hA1 LEU 353 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1a8hA1 GLY 354 H 0.08 0.83 0.12 -0.55 8.43 8.91 1a8hA1 GLY 354 HA2 0.12 -0.02 0.42 -0.51 4.01 4.01 1a8hA1 GLY 354 HA3 0.16 0.09 0.40 -0.51 4.01 4.16 1a8hA1 ASN 355 H 0.02 0.40 -0.07 -0.55 8.53 8.33 1a8hA1 ASN 355 HA 0.02 -0.02 0.47 -0.75 4.76 4.48 1a8hA1 ASN 355 HB2 0.01 0.07 0.25 -0.04 2.88 3.18 1a8hA1 ASN 355 HB3 0.01 0.27 0.14 -0.04 2.79 3.16 1a8hA1 ASN 355 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 1a8hA1 ASN 355 HD22 0.01 0.00 0.07 -0.04 7.74 7.77 1a8hA1 LEU 356 H 0.02 0.30 -0.45 -0.55 8.37 7.69 1a8hA1 LEU 356 HA 0.04 -0.01 0.39 -0.75 4.35 4.01 1a8hA1 LEU 356 HB2 0.03 0.06 0.10 -0.04 1.64 1.78 1a8hA1 LEU 356 HB3 0.02 0.16 0.10 -0.04 1.64 1.88 1a8hA1 LEU 356 HG 0.03 -0.03 -0.22 -0.04 1.64 1.38 1a8hA1 LEU 356 HD13 0.06 -0.03 -0.00 -0.04 0.93 0.92 1a8hA1 LEU 356 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 1a8hA1 VAL 357 H 0.03 0.50 -0.24 -0.55 8.24 7.98 1a8hA1 VAL 357 HA 0.01 0.03 0.41 -0.75 4.13 3.84 1a8hA1 VAL 357 HB 0.02 0.10 0.20 -0.04 2.12 2.40 1a8hA1 VAL 357 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.78 1a8hA1 VAL 357 HG23 0.02 0.03 0.02 -0.04 0.95 0.98 1a8hA1 GLN 358 H 0.02 0.57 -0.01 -0.55 8.47 8.50 1a8hA1 GLN 358 HA 0.02 0.06 0.42 -0.75 4.36 4.11 1a8hA1 GLN 358 HB2 0.02 0.12 0.19 -0.04 2.15 2.44 1a8hA1 GLN 358 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 1a8hA1 GLN 358 HG2 0.02 0.03 0.05 -0.04 2.40 2.46 1a8hA1 GLN 358 HG3 0.01 -0.05 0.02 -0.04 2.39 2.34 1a8hA1 GLN 358 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1a8hA1 GLN 358 HE22 0.01 0.04 -0.02 -0.04 7.69 7.68 1a8hA1 ARG 359 H 0.02 0.70 -0.20 -0.55 8.46 8.42 1a8hA1 ARG 359 HA 0.01 -0.02 0.43 -0.75 4.34 4.00 1a8hA1 ARG 359 HB2 0.02 0.29 0.15 -0.04 1.90 2.32 1a8hA1 ARG 359 HB3 0.05 0.06 0.06 -0.04 1.80 1.93 1a8hA1 ARG 359 HG2 0.04 -0.04 -0.05 -0.04 1.67 1.57 1a8hA1 ARG 359 HG3 -0.03 -0.05 0.04 -0.04 1.67 1.58 1a8hA1 ARG 359 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.05 1a8hA1 ARG 359 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.15 1a8hA1 THR 360 H 0.04 0.67 -0.09 -0.55 8.28 8.34 1a8hA1 THR 360 HA 0.08 -0.04 0.40 -0.75 4.39 4.09 1a8hA1 THR 360 HB 0.01 0.13 0.13 -0.04 4.32 4.55 1a8hA1 THR 360 HG23 0.02 -0.02 -0.10 -0.04 1.22 1.07 1a8hA1 ARG 361 H 0.02 0.52 -0.24 -0.55 8.46 8.21 1a8hA1 ARG 361 HA -0.09 0.06 0.40 -0.75 4.34 3.95 1a8hA1 ARG 361 HB2 0.04 0.07 0.16 -0.04 1.90 2.13 1a8hA1 ARG 361 HB3 0.07 -0.02 -0.03 -0.04 1.80 1.78 1a8hA1 ARG 361 HG2 -0.06 0.01 0.00 -0.04 1.67 1.58 1a8hA1 ARG 361 HG3 -0.01 0.18 0.02 -0.04 1.67 1.82 1a8hA1 ARG 361 HD2 -0.01 0.36 -0.02 -0.04 3.22 3.52 1a8hA1 ARG 361 HD3 0.01 -0.11 -0.10 -0.04 3.22 2.99 1a8hA1 ALA 362 H 0.05 0.50 -0.14 -0.55 8.40 8.27 1a8hA1 ALA 362 HA 0.18 0.03 0.42 -0.75 4.34 4.21 1a8hA1 ALA 362 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1a8hA1 MET 363 H 0.05 0.47 -0.32 -0.55 8.47 8.13 1a8hA1 MET 363 HA -0.08 -0.01 0.49 -0.75 4.52 4.17 1a8hA1 MET 363 HB2 0.17 0.17 0.11 -0.04 2.15 2.56 1a8hA1 MET 363 HB3 0.41 -0.09 0.03 -0.04 2.03 2.34 1a8hA1 MET 363 HG2 0.29 -0.09 -0.01 -0.04 2.63 2.78 1a8hA1 MET 363 HG3 0.13 0.30 0.06 -0.04 2.56 3.02 1a8hA1 MET 363 HE3 0.21 0.00 -0.12 -0.04 2.10 2.14 1a8hA1 LEU 364 H -0.02 0.49 -0.27 -0.55 8.37 8.01 1a8hA1 LEU 364 HA 0.03 0.05 0.51 -0.75 4.35 4.18 1a8hA1 LEU 364 HB2 -0.27 0.15 0.08 -0.04 1.64 1.56 1a8hA1 LEU 364 HB3 -0.16 0.01 -0.15 -0.04 1.64 1.30 1a8hA1 LEU 364 HG -0.03 0.37 -0.01 -0.04 1.64 1.93 1a8hA1 LEU 364 HD13 -0.10 0.00 -0.18 -0.04 0.93 0.62 1a8hA1 LEU 364 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.80 1a8hA1 PHE 365 H -0.03 0.50 -0.13 -0.55 8.34 8.13 1a8hA1 PHE 365 HA -0.04 -0.12 0.47 -0.75 4.62 4.18 1a8hA1 PHE 365 HB2 -0.08 0.16 0.16 -0.04 3.15 3.35 1a8hA1 PHE 365 HB3 -0.08 -0.04 0.01 -0.04 3.06 2.90 1a8hA1 PHE 365 HD2 -0.03 -0.04 -0.01 -0.04 7.28 7.15 1a8hA1 PHE 365 HE2 -0.02 -0.00 -0.04 -0.04 7.38 7.28 1a8hA1 PHE 365 HZ -0.02 0.14 -0.14 -0.04 7.32 7.26 1a8hA1 ARG 366 H -0.13 0.24 -0.33 -0.55 8.46 7.69 1a8hA1 ARG 366 HA -0.22 0.12 0.65 -0.75 4.34 4.13 1a8hA1 ARG 366 HB2 -0.63 0.09 0.17 -0.04 1.90 1.50 1a8hA1 ARG 366 HB3 -1.32 -0.02 -0.05 -0.04 1.80 0.37 1a8hA1 ARG 366 HG2 -0.20 -0.01 -0.03 -0.04 1.67 1.39 1a8hA1 ARG 366 HG3 -0.28 0.01 0.01 -0.04 1.67 1.36 1a8hA1 ARG 366 HD2 -0.46 -0.00 -0.01 -0.04 3.22 2.71 1a8hA1 ARG 366 HD3 -0.20 -0.01 0.02 -0.04 3.22 2.99 1a8hA1 PHE 367 H -0.28 0.58 0.02 -0.55 8.34 8.11 1a8hA1 PHE 367 HA -0.44 0.19 0.95 -0.75 4.62 4.56 1a8hA1 PHE 367 HB2 -0.05 0.10 0.02 -0.04 3.15 3.18 1a8hA1 PHE 367 HB3 -0.24 -0.06 0.10 -0.04 3.06 2.81 1a8hA1 PHE 367 HD2 -0.97 0.08 -0.02 -0.04 7.28 6.33 1a8hA1 PHE 367 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.26 1a8hA1 PHE 367 HZ 0.13 -0.04 0.01 -0.04 7.32 7.38 1a8hA1 ALA 368 H 0.04 0.33 -0.08 -0.55 8.40 8.14 1a8hA1 ALA 368 HA 0.15 0.15 0.91 -0.75 4.34 4.79 1a8hA1 ALA 368 HB3 0.08 0.01 0.10 -0.04 1.41 1.56 1a8hA1 GLU 369 H 0.06 0.10 -0.26 -0.55 8.60 7.95 1a8hA1 GLU 369 HA 0.07 0.09 0.29 -0.75 4.29 3.99 1a8hA1 GLU 369 HB2 0.07 -0.02 -0.46 -0.04 2.09 1.63 1a8hA1 GLU 369 HB3 0.05 0.02 0.19 -0.04 1.99 2.21 1a8hA1 GLU 369 HG2 0.06 -0.03 0.02 -0.04 2.34 2.34 1a8hA1 GLU 369 HG3 0.07 0.03 0.01 -0.04 2.34 2.41 1a8hA1 GLY 370 H 0.02 0.25 -0.08 -0.55 8.43 8.07 1a8hA1 GLY 370 HA2 -0.50 -0.05 0.03 -0.51 4.01 2.98 1a8hA1 GLY 370 HA3 0.09 -0.01 0.31 -0.51 4.01 3.89 1a8hA1 ARG 371 H -0.05 0.39 -0.50 -0.55 8.46 7.75 1a8hA1 ARG 371 HA -0.06 0.13 0.66 -0.75 4.34 4.32 1a8hA1 ARG 371 HB2 0.02 0.03 -0.29 -0.04 1.90 1.61 1a8hA1 ARG 371 HB3 0.00 -0.07 -0.36 -0.04 1.80 1.32 1a8hA1 ARG 371 HG2 0.01 -0.06 -0.29 -0.04 1.67 1.30 1a8hA1 ARG 371 HG3 0.02 0.35 -0.39 -0.04 1.67 1.61 1a8hA1 ARG 371 HD2 0.03 -0.09 -0.06 -0.04 3.22 3.07 1a8hA1 ARG 371 HD3 0.03 -0.02 -0.11 -0.04 3.22 3.08 1a8hA1 ILE 372 H -0.01 0.46 0.08 -0.55 8.25 8.23 1a8hA1 ILE 372 HA 0.02 0.01 0.45 -0.75 4.18 3.91 1a8hA1 ILE 372 HB 0.04 -0.08 0.23 -0.04 1.89 2.04 1a8hA1 ILE 372 HG12 -0.05 -0.09 -0.00 -0.04 1.49 1.31 1a8hA1 ILE 372 HG13 -0.04 0.13 0.08 -0.04 1.21 1.35 1a8hA1 ILE 372 HG23 0.09 0.02 -0.19 -0.04 0.93 0.81 1a8hA1 ILE 372 HD13 -0.05 0.10 0.04 -0.04 0.88 0.93 1a8hA1 PRO 373 HA 0.08 0.07 0.36 -0.51 4.44 4.44 1a8hA1 PRO 373 HB2 0.13 0.09 -0.05 -0.04 2.28 2.40 1a8hA1 PRO 373 HB3 0.12 -0.04 0.10 -0.04 2.02 2.16 1a8hA1 PRO 373 HG2 0.32 -0.07 -0.01 -0.04 2.03 2.23 1a8hA1 PRO 373 HG3 0.17 0.02 0.08 -0.04 2.03 2.25 1a8hA1 PRO 373 HD2 0.12 0.03 0.11 -0.04 3.68 3.90 1a8hA1 PRO 373 HD3 0.09 0.20 0.18 -0.04 3.65 4.08 1a8hA1 GLU 374 H 0.02 0.02 0.10 -0.55 8.60 8.19 1a8hA1 GLU 374 HA -0.07 0.14 0.51 -0.75 4.29 4.11 1a8hA1 GLU 374 HB2 -0.02 -0.06 0.14 -0.04 2.09 2.11 1a8hA1 GLU 374 HB3 -0.06 -0.01 0.02 -0.04 1.99 1.89 1a8hA1 GLU 374 HG2 -0.03 -0.09 0.04 -0.04 2.34 2.22 1a8hA1 GLU 374 HG3 -0.07 0.07 0.05 -0.04 2.34 2.36 1a8hA1 PRO 375 HA -2.23 0.01 0.36 -0.51 4.44 2.08 1a8hA1 PRO 375 HB2 -0.18 -0.08 0.01 -0.04 2.28 1.99 1a8hA1 PRO 375 HB3 -0.29 0.02 0.09 -0.04 2.02 1.80 1a8hA1 PRO 375 HG2 -0.08 -0.01 0.10 -0.04 2.03 2.00 1a8hA1 PRO 375 HG3 -0.09 0.29 0.11 -0.04 2.03 2.30 1a8hA1 PRO 375 HD2 -0.13 -0.01 0.21 -0.04 3.68 3.71 1a8hA1 PRO 375 HD3 -0.11 0.21 0.27 -0.04 3.65 3.99 1a8hA1 VAL 376 H -0.33 0.24 0.18 -0.55 8.24 7.78 1a8hA1 VAL 376 HA -0.00 0.10 0.68 -0.75 4.13 4.15 1a8hA1 VAL 376 HB 0.07 -0.11 0.11 -0.04 2.12 2.15 1a8hA1 VAL 376 HG13 -0.03 0.05 -0.18 -0.04 0.97 0.77 1a8hA1 VAL 376 HG23 0.21 0.03 -0.04 -0.04 0.95 1.10 1a8hA1 ALA 377 H 0.07 0.08 0.12 -0.55 8.40 8.12 1a8hA1 ALA 377 HA 0.08 0.08 0.40 -0.75 4.34 4.15 1a8hA1 ALA 377 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.43 1a8hA1 GLY 378 H -0.74 0.10 0.17 -0.55 8.43 7.42 1a8hA1 GLY 378 HA2 -0.36 0.27 0.61 -0.51 4.01 4.01 1a8hA1 GLY 378 HA3 -1.97 0.01 0.24 -0.51 4.01 1.79 1a8hA1 GLU 379 H -0.30 0.05 -0.04 -0.55 8.60 7.77 1a8hA1 GLU 379 HA -0.13 0.08 0.31 -0.75 4.29 3.79 1a8hA1 GLU 379 HB2 -0.07 0.15 0.25 -0.04 2.09 2.37 1a8hA1 GLU 379 HB3 -0.03 0.02 0.16 -0.04 1.99 2.10 1a8hA1 GLU 379 HG2 -0.06 -0.07 -0.21 -0.04 2.34 1.96 1a8hA1 GLU 379 HG3 -0.01 0.16 -0.41 -0.04 2.34 2.05 1a8hA1 GLU 380 H -0.06 0.22 0.23 -0.55 8.60 8.45 1a8hA1 GLU 380 HA -0.07 0.09 0.48 -0.75 4.29 4.04 1a8hA1 GLU 380 HB2 0.01 0.07 0.01 -0.04 2.09 2.14 1a8hA1 GLU 380 HB3 0.00 0.03 0.13 -0.04 1.99 2.11 1a8hA1 GLU 380 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 1a8hA1 GLU 380 HG3 -0.01 -0.12 0.11 -0.04 2.34 2.28 1a8hA1 LEU 381 H -0.27 0.50 -0.33 -0.55 8.37 7.73 1a8hA1 LEU 381 HA -0.00 0.17 0.67 -0.75 4.35 4.44 1a8hA1 LEU 381 HB2 -0.36 0.19 0.14 -0.04 1.64 1.56 1a8hA1 LEU 381 HB3 -0.14 -0.00 -0.01 -0.04 1.64 1.45 1a8hA1 LEU 381 HG -0.13 0.00 0.04 -0.04 1.64 1.51 1a8hA1 LEU 381 HD13 -0.21 0.00 -0.12 -0.04 0.93 0.56 1a8hA1 LEU 381 HD23 -0.60 0.02 -0.05 -0.04 0.89 0.23 1a8hA1 ALA 382 H -0.43 0.30 -0.59 -0.55 8.40 7.14 1a8hA1 ALA 382 HA -0.71 0.10 0.39 -0.75 4.34 3.36 1a8hA1 ALA 382 HB3 -0.47 -0.01 0.06 -0.04 1.41 0.95 1a8hA1 GLU 383 H -0.10 0.21 -0.56 -0.55 8.60 7.60 1a8hA1 GLU 383 HA -0.04 0.07 0.34 -0.75 4.29 3.90 1a8hA1 GLU 383 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.09 1a8hA1 GLU 383 HB3 -0.03 -0.00 0.03 -0.04 1.99 1.95 1a8hA1 GLU 383 HG2 0.02 0.26 0.03 -0.04 2.34 2.61 1a8hA1 GLU 383 HG3 0.06 -0.01 -0.20 -0.04 2.34 2.15 1a8hA1 GLY 384 H -0.00 0.40 -0.55 -0.55 8.43 7.73 1a8hA1 GLY 384 HA2 -0.38 0.05 0.39 -0.51 4.01 3.55 1a8hA1 GLY 384 HA3 -0.65 0.12 0.28 -0.51 4.01 3.26 1a8hA1 THR 385 H 0.03 0.39 -0.30 -0.55 8.28 7.85 1a8hA1 THR 385 HA 0.02 0.36 0.53 -0.75 4.39 4.54 1a8hA1 THR 385 HB 0.06 0.11 -0.05 -0.04 4.32 4.40 1a8hA1 THR 385 HG23 0.26 -0.01 -0.19 -0.04 1.22 1.23 1a8hA1 GLY 386 H -0.04 0.37 -0.59 -0.55 8.43 7.62 1a8hA1 GLY 386 HA2 -0.00 0.13 0.71 -0.51 4.01 4.34 1a8hA1 GLY 386 HA3 -0.01 0.04 0.30 -0.51 4.01 3.83 1a8hA1 LEU 387 H -0.05 0.50 -0.31 -0.55 8.37 7.96 1a8hA1 LEU 387 HA -0.00 0.08 0.55 -0.75 4.35 4.23 1a8hA1 LEU 387 HB2 -0.10 0.36 0.22 -0.04 1.64 2.07 1a8hA1 LEU 387 HB3 0.00 -0.03 -0.05 -0.04 1.64 1.51 1a8hA1 LEU 387 HG -0.03 -0.04 -0.03 -0.04 1.64 1.50 1a8hA1 LEU 387 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.70 1a8hA1 LEU 387 HD23 -0.17 0.00 0.00 -0.04 0.89 0.69 1a8hA1 ALA 388 H 0.00 0.30 -0.06 -0.55 8.40 8.10 1a8hA1 ALA 388 HA 0.13 0.05 0.36 -0.75 4.34 4.13 1a8hA1 ALA 388 HB3 -0.03 0.04 0.01 -0.04 1.41 1.39 1a8hA1 GLY 389 H 0.03 0.16 -0.39 -0.55 8.43 7.69 1a8hA1 GLY 389 HA2 0.06 0.06 0.37 -0.51 4.01 3.99 1a8hA1 GLY 389 HA3 0.03 0.06 0.23 -0.51 4.01 3.82 1a8hA1 ARG 390 H 0.04 0.27 -0.33 -0.55 8.46 7.89 1a8hA1 ARG 390 HA 0.03 0.08 0.60 -0.75 4.34 4.30 1a8hA1 ARG 390 HB2 0.02 0.06 0.11 -0.04 1.90 2.05 1a8hA1 ARG 390 HB3 0.01 -0.07 0.10 -0.04 1.80 1.80 1a8hA1 ARG 390 HG2 0.02 -0.09 -0.01 -0.04 1.67 1.54 1a8hA1 ARG 390 HG3 0.01 0.53 0.20 -0.04 1.67 2.37 1a8hA1 ARG 390 HD2 0.01 -0.04 0.02 -0.04 3.22 3.16 1a8hA1 ARG 390 HD3 0.01 -0.04 0.01 -0.04 3.22 3.15 1a8hA1 LEU 391 H 0.11 0.43 -0.23 -0.55 8.37 8.13 1a8hA1 LEU 391 HA 0.02 0.04 0.65 -0.75 4.35 4.30 1a8hA1 LEU 391 HB2 0.33 0.11 0.14 -0.04 1.64 2.19 1a8hA1 LEU 391 HB3 0.18 -0.06 -0.03 -0.04 1.64 1.69 1a8hA1 LEU 391 HG 0.13 0.06 -0.10 -0.04 1.64 1.69 1a8hA1 LEU 391 HD13 0.22 -0.02 -0.06 -0.04 0.93 1.03 1a8hA1 LEU 391 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.82 1a8hA1 ARG 392 H 0.22 0.53 -0.00 -0.55 8.46 8.66 1a8hA1 ARG 392 HA 0.36 -0.01 0.34 -0.75 4.34 4.28 1a8hA1 ARG 392 HB2 0.14 0.14 0.14 -0.04 1.90 2.28 1a8hA1 ARG 392 HB3 0.16 -0.03 -0.04 -0.04 1.80 1.85 1a8hA1 ARG 392 HG2 0.27 -0.03 0.02 -0.04 1.67 1.89 1a8hA1 ARG 392 HG3 0.28 0.08 0.06 -0.04 1.67 2.05 1a8hA1 ARG 392 HD2 0.08 -0.00 -0.03 -0.04 3.22 3.23 1a8hA1 ARG 392 HD3 0.10 -0.00 -0.02 -0.04 3.22 3.26 1a8hA1 PRO 393 HA 0.05 0.07 0.47 -0.51 4.44 4.52 1a8hA1 PRO 393 HB2 0.01 0.03 -0.08 -0.04 2.28 2.21 1a8hA1 PRO 393 HB3 0.04 0.01 0.05 -0.04 2.02 2.08 1a8hA1 PRO 393 HG2 0.03 0.05 0.05 -0.04 2.03 2.12 1a8hA1 PRO 393 HG3 0.05 0.01 0.04 -0.04 2.03 2.09 1a8hA1 PRO 393 HD2 0.05 0.16 -0.65 -0.04 3.68 3.20 1a8hA1 PRO 393 HD3 0.08 0.21 -0.01 -0.04 3.65 3.90 1a8hA1 LEU 394 H -0.03 0.30 -0.40 -0.55 8.37 7.70 1a8hA1 LEU 394 HA -0.08 0.02 0.41 -0.75 4.35 3.95 1a8hA1 LEU 394 HB2 -0.06 0.17 0.25 -0.04 1.64 1.96 1a8hA1 LEU 394 HB3 -0.12 -0.03 -0.01 -0.04 1.64 1.44 1a8hA1 LEU 394 HG -0.12 -0.08 -0.02 -0.04 1.64 1.38 1a8hA1 LEU 394 HD13 -0.07 -0.00 0.01 -0.04 0.93 0.82 1a8hA1 LEU 394 HD23 -0.05 0.05 -0.06 -0.04 0.89 0.79 1a8hA1 VAL 395 H -0.19 0.69 -0.10 -0.55 8.24 8.09 1a8hA1 VAL 395 HA -0.16 -0.07 0.31 -0.75 4.13 3.45 1a8hA1 VAL 395 HB -0.60 0.14 0.10 -0.04 2.12 1.72 1a8hA1 VAL 395 HG13 -0.58 -0.01 -0.17 -0.04 0.97 0.18 1a8hA1 VAL 395 HG23 -1.20 0.02 -0.05 -0.04 0.95 -0.32 1a8hA1 ARG 396 H -0.04 0.53 -0.06 -0.55 8.46 8.34 1a8hA1 ARG 396 HA 0.36 0.03 0.36 -0.75 4.34 4.34 1a8hA1 ARG 396 HB2 0.13 0.05 0.06 -0.04 1.90 2.09 1a8hA1 ARG 396 HB3 0.35 -0.01 0.06 -0.04 1.80 2.16 1a8hA1 ARG 396 HG2 0.05 0.14 0.16 -0.04 1.67 1.99 1a8hA1 ARG 396 HG3 0.14 -0.06 -0.02 -0.04 1.67 1.69 1a8hA1 ARG 396 HD2 0.18 -0.03 0.01 -0.04 3.22 3.34 1a8hA1 ARG 396 HD3 0.16 -0.02 -0.01 -0.04 3.22 3.30 1a8hA1 GLU 397 H -0.05 0.31 -0.59 -0.55 8.60 7.72 1a8hA1 GLU 397 HA -0.11 0.13 0.63 -0.75 4.29 4.18 1a8hA1 GLU 397 HB2 -0.07 0.18 0.13 -0.04 2.09 2.28 1a8hA1 GLU 397 HB3 -0.09 -0.09 0.16 -0.04 1.99 1.93 1a8hA1 GLU 397 HG2 -0.05 -0.05 0.04 -0.04 2.34 2.24 1a8hA1 GLU 397 HG3 -0.03 -0.00 -0.06 -0.04 2.34 2.21 1a8hA1 LEU 398 H -0.19 0.51 -0.52 -0.55 8.37 7.62 1a8hA1 LEU 398 HA -1.02 0.04 0.34 -0.75 4.35 2.96 1a8hA1 LEU 398 HB2 -0.15 0.16 0.14 -0.04 1.64 1.75 1a8hA1 LEU 398 HB3 -0.26 -0.13 0.20 -0.04 1.64 1.40 1a8hA1 LEU 398 HG -0.22 0.06 -0.39 -0.04 1.64 1.04 1a8hA1 LEU 398 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.77 1a8hA1 LEU 398 HD23 -0.12 0.02 -0.01 -0.04 0.89 0.74 1a8hA1 LYS 399 H -0.40 0.62 -0.12 -0.55 8.42 7.96 1a8hA1 LYS 399 HA -0.04 0.11 0.94 -0.75 4.32 4.58 1a8hA1 LYS 399 HB2 -0.16 0.23 0.09 -0.04 1.87 1.98 1a8hA1 LYS 399 HB3 -0.20 -0.18 0.24 -0.04 1.79 1.61 1a8hA1 LYS 399 HG2 -0.13 -0.05 0.05 -0.04 1.46 1.28 1a8hA1 LYS 399 HG3 0.03 -0.07 0.09 -0.04 1.46 1.48 1a8hA1 LYS 399 HD2 -0.04 0.13 -0.11 -0.04 1.69 1.64 1a8hA1 LYS 399 HD3 -0.08 0.08 -0.05 -0.04 1.68 1.59 1a8hA1 LYS 399 HE2 -0.01 -0.08 0.02 -0.04 2.99 2.88 1a8hA1 LYS 399 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1a8hA1 PHE 400 H -0.66 0.26 -0.21 -0.55 8.34 7.18 1a8hA1 PHE 400 HA -0.18 0.06 0.39 -0.75 4.62 4.13 1a8hA1 PHE 400 HB2 -0.20 0.18 0.07 -0.04 3.15 3.16 1a8hA1 PHE 400 HB3 -0.58 -0.01 0.04 -0.04 3.06 2.47 1a8hA1 PHE 400 HD2 -0.07 0.01 0.03 -0.04 7.28 7.22 1a8hA1 PHE 400 HE2 -0.21 0.03 0.03 -0.04 7.38 7.19 1a8hA1 PHE 400 HZ -0.22 0.03 0.02 -0.04 7.32 7.12 1a8hA1 HIS 401 H 0.63 0.07 -0.11 -0.55 8.41 8.46 1a8hA1 HIS 401 HA -0.09 0.14 0.55 -0.75 4.63 4.47 1a8hA1 HIS 401 HB2 -0.06 0.13 -0.03 -0.04 3.26 3.27 1a8hA1 HIS 401 HB3 -0.05 0.09 -0.22 -0.04 3.20 2.98 1a8hA1 HIS 401 HD2 -0.04 0.03 -0.09 -0.04 6.97 6.84 1a8hA1 HIS 401 HE1 -0.09 0.13 0.13 -0.04 7.75 7.87 1a8hA1 VAL 402 H -0.61 0.13 -0.31 -0.55 8.24 6.90 1a8hA1 VAL 402 HA -0.22 0.08 0.45 -0.75 4.13 3.68 1a8hA1 VAL 402 HB -0.27 0.17 0.07 -0.04 2.12 2.04 1a8hA1 VAL 402 HG13 -0.12 -0.00 -0.07 -0.04 0.97 0.74 1a8hA1 VAL 402 HG23 -0.64 -0.01 0.01 -0.04 0.95 0.27 1a8hA1 ALA 403 H -0.12 0.36 -0.19 -0.55 8.40 7.90 1a8hA1 ALA 403 HA -0.04 0.06 0.42 -0.75 4.34 4.03 1a8hA1 ALA 403 HB3 -0.07 0.04 0.05 -0.04 1.41 1.39 1a8hA1 LEU 404 H -0.03 0.61 -0.08 -0.55 8.37 8.32 1a8hA1 LEU 404 HA 0.10 0.03 0.43 -0.75 4.35 4.16 1a8hA1 LEU 404 HB2 -0.08 0.13 0.05 -0.04 1.64 1.70 1a8hA1 LEU 404 HB3 0.04 -0.07 -0.01 -0.04 1.64 1.55 1a8hA1 LEU 404 HG -0.11 0.14 0.02 -0.04 1.64 1.64 1a8hA1 LEU 404 HD13 -0.24 -0.01 -0.17 -0.04 0.93 0.47 1a8hA1 LEU 404 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.96 1a8hA1 GLU 405 H -0.02 0.41 -0.41 -0.55 8.60 8.04 1a8hA1 GLU 405 HA 0.05 -0.01 0.40 -0.75 4.29 3.97 1a8hA1 GLU 405 HB2 -0.02 0.19 0.16 -0.04 2.09 2.39 1a8hA1 GLU 405 HB3 -0.03 0.12 0.13 -0.04 1.99 2.17 1a8hA1 GLU 405 HG2 0.03 -0.07 -0.00 -0.04 2.34 2.25 1a8hA1 GLU 405 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 1a8hA1 GLU 406 H 0.02 0.41 -0.43 -0.55 8.60 8.05 1a8hA1 GLU 406 HA 0.05 0.02 0.49 -0.75 4.29 4.09 1a8hA1 GLU 406 HB2 0.04 0.22 0.18 -0.04 2.09 2.48 1a8hA1 GLU 406 HB3 0.03 -0.08 0.01 -0.04 1.99 1.92 1a8hA1 GLU 406 HG2 -0.01 0.02 0.06 -0.04 2.34 2.37 1a8hA1 GLU 406 HG3 -0.01 0.02 0.03 -0.04 2.34 2.33 1a8hA1 ALA 407 H 0.09 0.47 -0.02 -0.55 8.40 8.40 1a8hA1 ALA 407 HA 0.13 0.04 0.43 -0.75 4.34 4.18 1a8hA1 ALA 407 HB3 0.15 0.04 0.05 -0.04 1.41 1.61 1a8hA1 MET 408 H 0.13 0.71 -0.15 -0.55 8.47 8.60 1a8hA1 MET 408 HA 0.11 0.02 0.43 -0.75 4.52 4.33 1a8hA1 MET 408 HB2 0.12 0.14 0.07 -0.04 2.15 2.45 1a8hA1 MET 408 HB3 0.10 -0.07 0.01 -0.04 2.03 2.02 1a8hA1 MET 408 HG2 0.22 0.08 0.01 -0.04 2.63 2.90 1a8hA1 MET 408 HG3 0.31 -0.05 -0.04 -0.04 2.56 2.74 1a8hA1 MET 408 HE3 -0.01 0.03 0.01 -0.04 2.10 2.09 1a8hA1 ALA 409 H 0.10 0.33 -0.58 -0.55 8.40 7.71 1a8hA1 ALA 409 HA 0.07 -0.01 0.47 -0.75 4.34 4.12 1a8hA1 ALA 409 HB3 0.07 0.10 0.16 -0.04 1.41 1.70 1a8hA1 TYR 410 H 0.22 0.46 -0.30 -0.55 8.29 8.11 1a8hA1 TYR 410 HA 0.04 0.02 0.50 -0.75 4.56 4.37 1a8hA1 TYR 410 HB2 0.05 0.03 0.14 -0.04 3.06 3.24 1a8hA1 TYR 410 HB3 0.06 0.25 0.18 -0.04 2.98 3.42 1a8hA1 TYR 410 HD2 0.05 0.01 0.01 -0.04 7.15 7.18 1a8hA1 TYR 410 HE2 0.06 0.09 0.11 -0.04 6.85 7.07 1a8hA1 VAL 411 H 0.12 0.33 -0.16 -0.55 8.24 7.98 1a8hA1 VAL 411 HA -0.07 0.05 0.42 -0.75 4.13 3.78 1a8hA1 VAL 411 HB 0.05 0.12 0.15 -0.04 2.12 2.40 1a8hA1 VAL 411 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 1a8hA1 VAL 411 HG23 0.09 0.05 0.01 -0.04 0.95 1.06 1a8hA1 LYS 412 H 0.03 0.46 -0.33 -0.55 8.42 8.02 1a8hA1 LYS 412 HA 0.01 0.03 0.49 -0.75 4.32 4.10 1a8hA1 LYS 412 HB2 0.04 0.16 0.19 -0.04 1.87 2.22 1a8hA1 LYS 412 HB3 0.03 -0.04 -0.02 -0.04 1.79 1.72 1a8hA1 LYS 412 HG2 0.03 -0.06 0.04 -0.04 1.46 1.42 1a8hA1 LYS 412 HG3 0.02 -0.00 0.03 -0.04 1.46 1.47 1a8hA1 LYS 412 HD2 0.04 0.02 -0.05 -0.04 1.69 1.66 1a8hA1 LYS 412 HD3 0.04 0.03 0.01 -0.04 1.68 1.71 1a8hA1 LYS 412 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1a8hA1 LYS 412 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 1a8hA1 ALA 413 H -0.01 0.37 -0.31 -0.55 8.40 7.91 1a8hA1 ALA 413 HA 0.02 -0.02 0.42 -0.75 4.34 4.01 1a8hA1 ALA 413 HB3 -0.02 0.06 0.13 -0.04 1.41 1.54 1a8hA1 LEU 414 H -0.15 0.43 -0.32 -0.55 8.37 7.79 1a8hA1 LEU 414 HA -0.08 -0.01 0.45 -0.75 4.35 3.96 1a8hA1 LEU 414 HB2 -0.09 0.23 0.19 -0.04 1.64 1.93 1a8hA1 LEU 414 HB3 -0.06 -0.05 0.05 -0.04 1.64 1.54 1a8hA1 LEU 414 HG -0.59 0.32 0.07 -0.04 1.64 1.40 1a8hA1 LEU 414 HD13 -0.15 0.02 -0.15 -0.04 0.93 0.61 1a8hA1 LEU 414 HD23 -0.32 -0.03 0.02 -0.04 0.89 0.52 1a8hA1 ASN 415 H 0.00 0.45 -0.15 -0.55 8.53 8.29 1a8hA1 ASN 415 HA 0.06 0.02 0.41 -0.75 4.76 4.49 1a8hA1 ASN 415 HB2 0.03 0.13 0.25 -0.04 2.88 3.25 1a8hA1 ASN 415 HB3 0.04 -0.07 -0.01 -0.04 2.79 2.71 1a8hA1 ASN 415 HD21 0.01 0.50 0.23 -0.04 7.03 7.73 1a8hA1 ASN 415 HD22 0.01 0.15 0.10 -0.04 7.74 7.97 1a8hA1 ARG 416 H 0.05 0.61 -0.06 -0.55 8.46 8.51 1a8hA1 ARG 416 HA 0.05 -0.01 0.36 -0.75 4.34 3.98 1a8hA1 ARG 416 HB2 0.05 0.12 0.14 -0.04 1.90 2.17 1a8hA1 ARG 416 HB3 0.04 -0.05 -0.02 -0.04 1.80 1.73 1a8hA1 ARG 416 HG2 0.03 -0.05 0.02 -0.04 1.67 1.63 1a8hA1 ARG 416 HG3 0.04 0.02 0.05 -0.04 1.67 1.74 1a8hA1 ARG 416 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.13 1a8hA1 ARG 416 HD3 0.03 0.05 -0.11 -0.04 3.22 3.16 1a8hA1 TYR 417 H 0.16 0.49 -0.42 -0.55 8.29 7.97 1a8hA1 TYR 417 HA -0.01 -0.03 0.43 -0.75 4.56 4.19 1a8hA1 TYR 417 HB2 -0.02 0.11 0.15 -0.04 3.06 3.26 1a8hA1 TYR 417 HB3 -0.01 0.19 0.24 -0.04 2.98 3.36 1a8hA1 TYR 417 HD2 0.01 0.03 -0.05 -0.04 7.15 7.10 1a8hA1 TYR 417 HE2 0.02 -0.01 0.03 -0.04 6.85 6.84 1a8hA1 ILE 418 H 0.19 0.62 0.04 -0.55 8.25 8.55 1a8hA1 ILE 418 HA -0.04 -0.02 0.43 -0.75 4.18 3.79 1a8hA1 ILE 418 HB 0.18 0.08 0.14 -0.04 1.89 2.25 1a8hA1 ILE 418 HG12 0.19 -0.10 0.10 -0.04 1.49 1.64 1a8hA1 ILE 418 HG13 0.15 -0.00 0.01 -0.04 1.21 1.33 1a8hA1 ILE 418 HG23 0.17 0.06 -0.08 -0.04 0.93 1.03 1a8hA1 ILE 418 HD13 0.21 0.01 -0.04 -0.04 0.88 1.02 1a8hA1 ASN 419 H 0.07 0.48 -0.34 -0.55 8.53 8.20 1a8hA1 ASN 419 HA 0.24 0.02 0.52 -0.75 4.76 4.79 1a8hA1 ASN 419 HB2 0.06 0.08 0.08 -0.04 2.88 3.06 1a8hA1 ASN 419 HB3 0.09 -0.07 0.02 -0.04 2.79 2.79 1a8hA1 ASN 419 HD21 0.07 -0.05 -0.08 -0.04 7.03 6.93 1a8hA1 ASN 419 HD22 0.06 -0.04 -0.13 -0.04 7.74 7.59 1a8hA1 GLU 420 H -0.08 0.40 -0.24 -0.55 8.60 8.14 1a8hA1 GLU 420 HA -0.07 0.07 0.69 -0.75 4.29 4.23 1a8hA1 GLU 420 HB2 -0.05 -0.02 0.11 -0.04 2.09 2.09 1a8hA1 GLU 420 HB3 -0.14 0.12 0.27 -0.04 1.99 2.20 1a8hA1 GLU 420 HG2 -0.14 0.00 -0.29 -0.04 2.34 1.87 1a8hA1 GLU 420 HG3 -0.07 -0.05 0.01 -0.04 2.34 2.18 1a8hA1 LYS 421 H -0.33 0.68 0.18 -0.55 8.42 8.40 1a8hA1 LYS 421 HA -0.27 0.02 0.40 -0.75 4.32 3.71 1a8hA1 LYS 421 HB2 -0.44 0.05 0.06 -0.04 1.87 1.51 1a8hA1 LYS 421 HB3 -0.31 -0.06 -0.03 -0.04 1.79 1.35 1a8hA1 LYS 421 HG2 -0.81 0.09 0.10 -0.04 1.46 0.79 1a8hA1 LYS 421 HG3 -1.01 -0.04 0.00 -0.04 1.46 0.38 1a8hA1 LYS 421 HD2 -0.22 -0.02 0.02 -0.04 1.69 1.43 1a8hA1 LYS 421 HD3 -0.25 0.02 -0.02 -0.04 1.68 1.39 1a8hA1 LYS 421 HE2 -0.17 -0.00 -0.00 -0.04 2.99 2.77 1a8hA1 LYS 421 HE3 -0.16 -0.01 0.00 -0.04 2.99 2.78 1a8hA1 LYS 422 H -0.38 0.25 -0.54 -0.55 8.42 7.20 1a8hA1 LYS 422 HA -1.51 0.14 0.35 -0.75 4.32 2.54 1a8hA1 LYS 422 HB2 -0.58 0.05 -0.06 -0.04 1.87 1.25 1a8hA1 LYS 422 HB3 -1.36 -0.15 0.09 -0.04 1.79 0.32 1a8hA1 LYS 422 HG2 -0.30 0.09 -0.06 -0.04 1.46 1.16 1a8hA1 LYS 422 HG3 -0.28 0.23 -0.43 -0.04 1.46 0.94 1a8hA1 LYS 422 HD2 -0.18 -0.13 -0.01 -0.04 1.69 1.33 1a8hA1 LYS 422 HD3 0.06 -0.03 0.03 -0.04 1.68 1.69 1a8hA1 LYS 422 HE2 -0.13 0.06 0.00 -0.04 2.99 2.88 1a8hA1 LYS 422 HE3 -0.04 -0.12 0.02 -0.04 2.99 2.81 1a8hA1 PRO 423 HA -0.28 0.05 0.41 -0.51 4.44 4.10 1a8hA1 PRO 423 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 1a8hA1 PRO 423 HB3 -0.06 0.12 0.12 -0.04 2.02 2.15 1a8hA1 PRO 423 HG2 0.11 0.07 0.03 -0.04 2.03 2.20 1a8hA1 PRO 423 HG3 -0.06 0.02 -0.00 -0.04 2.03 1.95 1a8hA1 PRO 423 HD2 -0.21 0.11 0.18 -0.04 3.68 3.71 1a8hA1 PRO 423 HD3 -0.32 0.23 0.15 -0.04 3.65 3.66 1a8hA1 TRP 424 H -0.48 0.16 -0.27 -0.55 7.97 6.83 1a8hA1 TRP 424 HA -0.79 0.14 0.48 -0.75 4.62 3.69 1a8hA1 TRP 424 HB2 0.15 0.02 0.06 -0.04 3.23 3.42 1a8hA1 TRP 424 HB3 0.22 0.03 0.05 -0.04 3.23 3.49 1a8hA1 TRP 424 HD1 0.04 -0.00 -0.18 -0.04 7.22 7.03 1a8hA1 TRP 424 HE1 0.01 0.01 -0.03 -0.04 10.20 10.15 1a8hA1 TRP 424 HE3 0.06 -0.02 0.00 -0.04 7.59 7.60 1a8hA1 TRP 424 HZ2 0.01 0.03 0.02 -0.04 7.44 7.46 1a8hA1 TRP 424 HZ3 0.03 0.05 -0.00 -0.04 7.13 7.17 1a8hA1 TRP 424 HH2 0.01 0.04 0.03 -0.04 7.19 7.23 1a8hA1 GLU 425 H -0.70 0.40 -0.25 -0.55 8.60 7.51 1a8hA1 GLU 425 HA -0.02 0.14 0.78 -0.75 4.29 4.43 1a8hA1 GLU 425 HB2 -0.38 0.24 0.17 -0.04 2.09 2.07 1a8hA1 GLU 425 HB3 -0.14 -0.04 0.03 -0.04 1.99 1.80 1a8hA1 GLU 425 HG2 -0.57 -0.08 -0.06 -0.04 2.34 1.59 1a8hA1 GLU 425 HG3 -0.18 0.04 0.01 -0.04 2.34 2.18 1a8hA1 LEU 426 H -0.30 0.45 0.12 -0.55 8.37 8.10 1a8hA1 LEU 426 HA -0.11 0.00 0.40 -0.75 4.35 3.89 1a8hA1 LEU 426 HB2 -0.17 0.03 0.05 -0.04 1.64 1.50 1a8hA1 LEU 426 HB3 -0.10 -0.08 0.02 -0.04 1.64 1.43 1a8hA1 LEU 426 HG -0.25 0.42 0.07 -0.04 1.64 1.83 1a8hA1 LEU 426 HD13 -0.14 -0.04 -0.08 -0.04 0.93 0.63 1a8hA1 LEU 426 HD23 -0.13 -0.04 0.02 -0.04 0.89 0.70 1a8hA1 PHE 427 H -0.05 0.23 -0.62 -0.55 8.34 7.34 1a8hA1 PHE 427 HA -0.11 -0.02 0.24 -0.75 4.62 3.99 1a8hA1 PHE 427 HB2 -0.54 0.18 0.11 -0.04 3.15 2.86 1a8hA1 PHE 427 HB3 -0.11 0.04 -0.05 -0.04 3.06 2.90 1a8hA1 PHE 427 HD2 0.04 -0.02 -0.05 -0.04 7.28 7.21 1a8hA1 PHE 427 HE2 0.17 0.09 0.07 -0.04 7.38 7.67 1a8hA1 PHE 427 HZ 0.16 0.02 0.05 -0.04 7.32 7.51 1a8hA1 LYS 428 H 0.08 0.25 -0.30 -0.55 8.42 7.91 1a8hA1 LYS 428 HA 0.05 0.03 0.34 -0.75 4.32 3.98 1a8hA1 LYS 428 HB2 0.03 0.17 0.16 -0.04 1.87 2.19 1a8hA1 LYS 428 HB3 0.03 -0.04 -0.01 -0.04 1.79 1.72 1a8hA1 LYS 428 HG2 0.09 -0.05 0.05 -0.04 1.46 1.50 1a8hA1 LYS 428 HG3 0.17 -0.01 0.04 -0.04 1.46 1.61 1a8hA1 LYS 428 HD2 0.17 0.01 0.09 -0.04 1.69 1.92 1a8hA1 LYS 428 HD3 0.10 0.10 0.20 -0.04 1.68 2.04 1a8hA1 LYS 428 HE2 0.05 -0.00 0.07 -0.04 2.99 3.07 1a8hA1 LYS 428 HE3 0.08 -0.05 0.04 -0.04 2.99 3.02 1a8hA1 LYS 429 H -0.05 0.15 -0.31 -0.55 8.42 7.66 1a8hA1 LYS 429 HA -0.05 0.06 0.54 -0.75 4.32 4.11 1a8hA1 LYS 429 HB2 -0.05 0.00 0.10 -0.04 1.87 1.88 1a8hA1 LYS 429 HB3 -0.06 -0.04 0.14 -0.04 1.79 1.79 1a8hA1 LYS 429 HG2 -0.04 -0.04 -0.01 -0.04 1.46 1.33 1a8hA1 LYS 429 HG3 -0.04 0.01 0.02 -0.04 1.46 1.41 1a8hA1 LYS 429 HD2 -0.04 0.00 -0.00 -0.04 1.69 1.61 1a8hA1 LYS 429 HD3 -0.03 -0.04 -0.00 -0.04 1.68 1.57 1a8hA1 LYS 429 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1a8hA1 LYS 429 HE3 -0.03 0.06 -0.04 -0.04 2.99 2.94 1a8hA1 GLU 430 H -0.09 0.48 0.09 -0.55 8.60 8.53 1a8hA1 GLU 430 HA -0.11 0.24 0.94 -0.75 4.29 4.60 1a8hA1 GLU 430 HB2 -0.06 -0.18 0.10 -0.04 2.09 1.91 1a8hA1 GLU 430 HB3 -0.06 0.07 0.01 -0.04 1.99 1.98 1a8hA1 GLU 430 HG2 -0.07 0.15 0.23 -0.04 2.34 2.61 1a8hA1 GLU 430 HG3 -0.05 -0.11 0.12 -0.04 2.34 2.26 1a8hA1 PRO 431 HA -0.32 0.06 0.51 -0.51 4.44 4.18 1a8hA1 PRO 431 HB2 -0.19 -0.02 0.06 -0.04 2.28 2.09 1a8hA1 PRO 431 HB3 -0.72 0.09 0.14 -0.04 2.02 1.48 1a8hA1 PRO 431 HG2 -0.27 -0.01 0.09 -0.04 2.03 1.80 1a8hA1 PRO 431 HG3 -0.65 0.24 0.09 -0.04 2.03 1.67 1a8hA1 PRO 431 HD2 -0.15 -0.01 0.22 -0.04 3.68 3.70 1a8hA1 PRO 431 HD3 -0.21 0.37 -0.04 -0.04 3.65 3.74 1a8hA1 GLU 432 H -0.07 0.15 -0.18 -0.55 8.60 7.95 1a8hA1 GLU 432 HA 0.02 0.12 0.41 -0.75 4.29 4.08 1a8hA1 GLU 432 HB2 -0.02 0.00 -0.03 -0.04 2.09 2.00 1a8hA1 GLU 432 HB3 -0.00 0.04 0.07 -0.04 1.99 2.06 1a8hA1 GLU 432 HG2 -0.02 0.03 0.04 -0.04 2.34 2.34 1a8hA1 GLU 432 HG3 -0.03 0.04 0.05 -0.04 2.34 2.36 1a8hA1 GLU 433 H -0.03 0.30 -0.30 -0.55 8.60 8.02 1a8hA1 GLU 433 HA 0.01 0.07 0.54 -0.75 4.29 4.16 1a8hA1 GLU 433 HB2 -0.04 -0.01 0.13 -0.04 2.09 2.14 1a8hA1 GLU 433 HB3 -0.05 0.07 -0.02 -0.04 1.99 1.95 1a8hA1 GLU 433 HG2 -0.04 0.02 0.02 -0.04 2.34 2.30 1a8hA1 GLU 433 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.32 1a8hA1 ALA 434 H -0.00 0.37 -0.16 -0.55 8.40 8.06 1a8hA1 ALA 434 HA -0.03 -0.01 0.42 -0.75 4.34 3.96 1a8hA1 ALA 434 HB3 0.06 0.05 0.03 -0.04 1.41 1.51 1a8hA1 ARG 435 H 0.11 0.50 -0.14 -0.55 8.46 8.37 1a8hA1 ARG 435 HA 0.16 0.06 0.38 -0.75 4.34 4.18 1a8hA1 ARG 435 HB2 0.09 0.05 0.15 -0.04 1.90 2.15 1a8hA1 ARG 435 HB3 0.11 -0.04 -0.01 -0.04 1.80 1.83 1a8hA1 ARG 435 HG2 0.18 0.02 0.02 -0.04 1.67 1.86 1a8hA1 ARG 435 HG3 0.23 0.10 0.07 -0.04 1.67 2.03 1a8hA1 ARG 435 HD2 0.09 -0.08 0.01 -0.04 3.22 3.20 1a8hA1 ARG 435 HD3 0.11 -0.02 0.03 -0.04 3.22 3.30 1a8hA1 ALA 436 H 0.08 0.36 -0.28 -0.55 8.40 8.02 1a8hA1 ALA 436 HA 0.14 0.08 0.37 -0.75 4.34 4.16 1a8hA1 ALA 436 HB3 0.08 0.04 0.12 -0.04 1.41 1.61 1a8hA1 VAL 437 H 0.11 0.54 -0.21 -0.55 8.24 8.13 1a8hA1 VAL 437 HA 0.32 -0.03 0.36 -0.75 4.13 4.03 1a8hA1 VAL 437 HB 0.06 0.19 0.15 -0.04 2.12 2.47 1a8hA1 VAL 437 HG13 0.09 -0.03 -0.13 -0.04 0.97 0.86 1a8hA1 VAL 437 HG23 -0.01 0.07 0.03 -0.04 0.95 1.01 1a8hA1 LEU 438 H 0.15 0.48 -0.21 -0.55 8.37 8.24 1a8hA1 LEU 438 HA 0.14 -0.03 0.42 -0.75 4.35 4.13 1a8hA1 LEU 438 HB2 0.15 0.15 0.12 -0.04 1.64 2.02 1a8hA1 LEU 438 HB3 0.12 -0.02 0.02 -0.04 1.64 1.71 1a8hA1 LEU 438 HG 0.13 0.35 0.09 -0.04 1.64 2.17 1a8hA1 LEU 438 HD13 0.22 -0.02 -0.16 -0.04 0.93 0.94 1a8hA1 LEU 438 HD23 0.18 -0.04 -0.04 -0.04 0.89 0.95 1a8hA1 TYR 439 H 0.25 0.63 -0.12 -0.55 8.29 8.50 1a8hA1 TYR 439 HA 0.03 0.04 0.37 -0.75 4.56 4.25 1a8hA1 TYR 439 HB2 0.06 0.07 -0.05 -0.04 3.06 3.10 1a8hA1 TYR 439 HB3 0.11 0.09 0.08 -0.04 2.98 3.22 1a8hA1 TYR 439 HD2 0.10 0.12 -0.28 -0.04 7.15 7.04 1a8hA1 TYR 439 HE2 -0.10 0.09 -0.12 -0.04 6.85 6.68 1a8hA1 ARG 440 H 0.29 0.54 -0.18 -0.55 8.46 8.56 1a8hA1 ARG 440 HA 0.48 -0.03 0.38 -0.75 4.34 4.41 1a8hA1 ARG 440 HB2 0.17 0.20 0.15 -0.04 1.90 2.39 1a8hA1 ARG 440 HB3 0.05 -0.10 0.05 -0.04 1.80 1.75 1a8hA1 ARG 440 HG2 0.46 -0.12 0.06 -0.04 1.67 2.03 1a8hA1 ARG 440 HG3 0.39 0.12 0.03 -0.04 1.67 2.16 1a8hA1 ARG 440 HD2 0.20 -0.02 -0.04 -0.04 3.22 3.32 1a8hA1 ARG 440 HD3 -0.07 -0.00 0.01 -0.04 3.22 3.12 1a8hA1 VAL 441 H 0.09 0.40 -0.39 -0.55 8.24 7.79 1a8hA1 VAL 441 HA 0.01 0.01 0.53 -0.75 4.13 3.92 1a8hA1 VAL 441 HB 0.08 0.18 0.21 -0.04 2.12 2.55 1a8hA1 VAL 441 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 1a8hA1 VAL 441 HG23 0.16 0.01 0.04 -0.04 0.95 1.12 1a8hA1 VAL 442 H -0.10 0.60 0.04 -0.55 8.24 8.23 1a8hA1 VAL 442 HA -0.10 0.05 0.47 -0.75 4.13 3.80 1a8hA1 VAL 442 HB -0.10 0.03 0.09 -0.04 2.12 2.10 1a8hA1 VAL 442 HG13 -0.34 0.04 0.14 -0.04 0.97 0.77 1a8hA1 VAL 442 HG23 -0.16 -0.00 -0.07 -0.04 0.95 0.68 1a8hA1 GLU 443 H -0.44 0.70 -0.11 -0.55 8.60 8.21 1a8hA1 GLU 443 HA -0.46 0.03 0.54 -0.75 4.29 3.65 1a8hA1 GLU 443 HB2 -1.10 0.05 0.10 -0.04 2.09 1.09 1a8hA1 GLU 443 HB3 -0.88 0.14 0.10 -0.04 1.99 1.30 1a8hA1 GLU 443 HG2 -2.52 -0.05 0.05 -0.04 2.34 -0.22 1a8hA1 GLU 443 HG3 -1.55 0.05 -0.11 -0.04 2.34 0.70 1a8hA1 GLY 444 H -0.11 0.38 -0.36 -0.55 8.43 7.79 1a8hA1 GLY 444 HA2 0.29 0.01 0.55 -0.51 4.01 4.35 1a8hA1 GLY 444 HA3 0.09 0.10 0.36 -0.51 4.01 4.05 1a8hA1 LEU 445 H -0.06 0.53 -0.19 -0.55 8.37 8.11 1a8hA1 LEU 445 HA 0.03 -0.01 0.48 -0.75 4.35 4.10 1a8hA1 LEU 445 HB2 -0.05 0.16 0.19 -0.04 1.64 1.90 1a8hA1 LEU 445 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.51 1a8hA1 LEU 445 HG -0.02 0.01 0.03 -0.04 1.64 1.62 1a8hA1 LEU 445 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.78 1a8hA1 LEU 445 HD23 0.02 -0.02 0.02 -0.04 0.89 0.86 1a8hA1 ARG 446 H -0.11 0.42 -0.27 -0.55 8.46 7.95 1a8hA1 ARG 446 HA -0.06 0.04 0.34 -0.75 4.34 3.91 1a8hA1 ARG 446 HB2 -0.15 0.11 0.15 -0.04 1.90 1.96 1a8hA1 ARG 446 HB3 -0.18 0.07 0.18 -0.04 1.80 1.82 1a8hA1 ARG 446 HG2 -0.09 -0.01 -0.25 -0.04 1.67 1.27 1a8hA1 ARG 446 HG3 -0.08 0.02 -0.01 -0.04 1.67 1.55 1a8hA1 ARG 446 HD2 -0.10 0.01 -0.07 -0.04 3.22 3.02 1a8hA1 ARG 446 HD3 -0.15 -0.01 -0.02 -0.04 3.22 3.00 1a8hA1 ILE 447 H -0.04 0.41 -0.24 -0.55 8.25 7.84 1a8hA1 ILE 447 HA -0.02 0.01 0.36 -0.75 4.18 3.77 1a8hA1 ILE 447 HB 0.15 0.12 0.15 -0.04 1.89 2.26 1a8hA1 ILE 447 HG12 -0.02 -0.01 0.09 -0.04 1.49 1.52 1a8hA1 ILE 447 HG13 -0.09 0.03 0.11 -0.04 1.21 1.22 1a8hA1 ILE 447 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 1a8hA1 ILE 447 HD13 0.16 -0.02 -0.09 -0.04 0.88 0.89 1a8hA1 ALA 448 H 0.15 0.48 -0.22 -0.55 8.40 8.27 1a8hA1 ALA 448 HA 0.15 -0.02 0.41 -0.75 4.34 4.12 1a8hA1 ALA 448 HB3 0.18 0.01 0.08 -0.04 1.41 1.64 1a8hA1 SER 449 H 0.05 0.83 -0.13 -0.55 8.46 8.66 1a8hA1 SER 449 HA 0.07 -0.07 0.32 -0.75 4.49 4.05 1a8hA1 SER 449 HB2 0.02 -0.05 0.05 -0.04 3.95 3.93 1a8hA1 SER 449 HB3 0.02 0.04 0.08 -0.04 3.93 4.02 1a8hA1 ILE 450 H 0.01 0.47 -0.34 -0.55 8.25 7.85 1a8hA1 ILE 450 HA -0.02 0.01 0.33 -0.75 4.18 3.75 1a8hA1 ILE 450 HB -0.03 0.17 0.16 -0.04 1.89 2.15 1a8hA1 ILE 450 HG12 -0.05 -0.07 -0.06 -0.04 1.49 1.27 1a8hA1 ILE 450 HG13 -0.03 0.35 0.05 -0.04 1.21 1.53 1a8hA1 ILE 450 HG23 -0.11 -0.04 -0.22 -0.04 0.93 0.52 1a8hA1 ILE 450 HD13 -0.06 -0.04 -0.16 -0.04 0.88 0.58 1a8hA1 LEU 451 H 0.05 0.51 -0.03 -0.55 8.37 8.35 1a8hA1 LEU 451 HA 0.11 -0.01 0.36 -0.75 4.35 4.06 1a8hA1 LEU 451 HB2 0.14 0.10 0.10 -0.04 1.64 1.94 1a8hA1 LEU 451 HB3 0.22 -0.09 0.04 -0.04 1.64 1.78 1a8hA1 LEU 451 HG 0.04 0.36 0.15 -0.04 1.64 2.15 1a8hA1 LEU 451 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.88 1a8hA1 LEU 451 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.86 1a8hA1 LEU 452 H 0.12 0.44 -0.47 -0.55 8.37 7.92 1a8hA1 LEU 452 HA 0.26 0.06 0.65 -0.75 4.35 4.57 1a8hA1 LEU 452 HB2 0.13 0.13 -0.00 -0.04 1.64 1.85 1a8hA1 LEU 452 HB3 0.17 -0.14 0.04 -0.04 1.64 1.67 1a8hA1 LEU 452 HG 0.17 0.00 -0.15 -0.04 1.64 1.62 1a8hA1 LEU 452 HD13 0.11 -0.00 -0.20 -0.04 0.93 0.79 1a8hA1 LEU 452 HD23 0.22 -0.03 -0.06 -0.04 0.89 0.99 1a8hA1 THR 453 H 0.09 0.49 -0.30 -0.55 8.28 8.01 1a8hA1 THR 453 HA 0.08 -0.02 0.20 -0.75 4.39 3.89 1a8hA1 THR 453 HB -0.00 0.21 0.14 -0.04 4.32 4.63 1a8hA1 THR 453 HG23 -0.00 -0.04 -0.19 -0.04 1.22 0.95 1a8hA1 PRO 454 HA 0.04 0.03 0.31 -0.51 4.44 4.30 1a8hA1 PRO 454 HB2 -0.25 0.00 -0.06 -0.04 2.28 1.94 1a8hA1 PRO 454 HB3 -0.32 0.05 0.08 -0.04 2.02 1.79 1a8hA1 PRO 454 HG2 0.37 0.04 -0.02 -0.04 2.03 2.38 1a8hA1 PRO 454 HG3 -0.06 0.02 -0.18 -0.04 2.03 1.77 1a8hA1 PRO 454 HD2 0.25 0.23 -0.29 -0.04 3.68 3.83 1a8hA1 PRO 454 HD3 0.03 0.20 0.01 -0.04 3.65 3.85 1a8hA1 ALA 455 H 0.32 0.27 -0.49 -0.55 8.40 7.96 1a8hA1 ALA 455 HA 0.27 0.06 0.55 -0.75 4.34 4.47 1a8hA1 ALA 455 HB3 0.21 -0.01 0.01 -0.04 1.41 1.58 1a8hA1 MET 456 H 0.18 0.58 -0.07 -0.55 8.47 8.61 1a8hA1 MET 456 HA 0.15 0.15 0.88 -0.75 4.52 4.95 1a8hA1 MET 456 HB2 0.17 -0.02 0.14 -0.04 2.15 2.40 1a8hA1 MET 456 HB3 0.19 -0.18 0.08 -0.04 2.03 2.09 1a8hA1 MET 456 HG2 0.22 0.18 -0.23 -0.04 2.63 2.76 1a8hA1 MET 456 HG3 0.22 0.02 -0.22 -0.04 2.56 2.54 1a8hA1 MET 456 HE3 0.02 0.01 -0.09 -0.04 2.10 2.00 1a8hA1 PRO 457 HA 0.06 0.12 0.45 -0.51 4.44 4.56 1a8hA1 PRO 457 HB2 0.06 -0.08 0.08 -0.04 2.28 2.29 1a8hA1 PRO 457 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 1a8hA1 PRO 457 HG2 0.08 0.09 0.06 -0.04 2.03 2.21 1a8hA1 PRO 457 HG3 0.07 0.15 -0.00 -0.04 2.03 2.20 1a8hA1 PRO 457 HD2 0.10 -0.01 0.09 -0.04 3.68 3.82 1a8hA1 PRO 457 HD3 0.12 0.28 -0.61 -0.04 3.65 3.41 1a8hA1 ASP 458 H 0.06 0.15 -0.04 -0.55 8.40 8.03 1a8hA1 ASP 458 HA 0.02 0.12 0.44 -0.75 4.63 4.46 1a8hA1 ASP 458 HB2 0.05 -0.07 0.10 -0.04 2.71 2.75 1a8hA1 ASP 458 HB3 0.02 0.04 -0.02 -0.04 2.70 2.70 1a8hA1 LYS 459 H 0.06 0.07 -0.20 -0.55 8.42 7.79 1a8hA1 LYS 459 HA -0.08 0.11 0.43 -0.75 4.32 4.03 1a8hA1 LYS 459 HB2 0.12 0.02 0.05 -0.04 1.87 2.02 1a8hA1 LYS 459 HB3 -0.04 0.04 -0.08 -0.04 1.79 1.67 1a8hA1 LYS 459 HG2 0.06 -0.13 0.02 -0.04 1.46 1.37 1a8hA1 LYS 459 HG3 0.05 0.01 -0.04 -0.04 1.46 1.44 1a8hA1 LYS 459 HD2 -0.52 0.05 0.01 -0.04 1.69 1.18 1a8hA1 LYS 459 HD3 -0.14 -0.04 -0.05 -0.04 1.68 1.41 1a8hA1 LYS 459 HE2 -0.02 -0.14 0.01 -0.04 2.99 2.80 1a8hA1 LYS 459 HE3 -0.15 -0.00 0.04 -0.04 2.99 2.83 1a8hA1 MET 460 H 0.06 0.59 -0.13 -0.55 8.47 8.43 1a8hA1 MET 460 HA 0.04 0.01 0.46 -0.75 4.52 4.27 1a8hA1 MET 460 HB2 0.06 0.15 0.09 -0.04 2.15 2.40 1a8hA1 MET 460 HB3 0.04 0.04 -0.03 -0.04 2.03 2.04 1a8hA1 MET 460 HG2 0.11 0.07 -0.06 -0.04 2.63 2.72 1a8hA1 MET 460 HG3 0.10 0.05 -0.33 -0.04 2.56 2.33 1a8hA1 MET 460 HE3 0.15 -0.03 -0.22 -0.04 2.10 1.96 1a8hA1 ALA 461 H 0.01 0.41 -0.24 -0.55 8.40 8.04 1a8hA1 ALA 461 HA -0.01 0.12 0.46 -0.75 4.34 4.16 1a8hA1 ALA 461 HB3 -0.00 0.03 0.09 -0.04 1.41 1.48 1a8hA1 GLU 462 H -0.02 0.35 -0.30 -0.55 8.60 8.08 1a8hA1 GLU 462 HA -0.03 0.00 0.43 -0.75 4.29 3.94 1a8hA1 GLU 462 HB2 -0.05 0.16 0.22 -0.04 2.09 2.38 1a8hA1 GLU 462 HB3 -0.09 0.05 0.02 -0.04 1.99 1.93 1a8hA1 GLU 462 HG2 -0.04 -0.03 0.05 -0.04 2.34 2.28 1a8hA1 GLU 462 HG3 -0.04 -0.03 0.02 -0.04 2.34 2.25 1a8hA1 LEU 463 H -0.03 0.41 -0.26 -0.55 8.37 7.95 1a8hA1 LEU 463 HA -0.03 0.01 0.38 -0.75 4.35 3.96 1a8hA1 LEU 463 HB2 -0.01 0.01 0.09 -0.04 1.64 1.69 1a8hA1 LEU 463 HB3 -0.00 0.18 0.13 -0.04 1.64 1.91 1a8hA1 LEU 463 HG -0.00 -0.04 -0.01 -0.04 1.64 1.55 1a8hA1 LEU 463 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 1a8hA1 LEU 463 HD23 -0.01 -0.00 -0.31 -0.04 0.89 0.54 1a8hA1 ARG 464 H -0.02 0.45 -0.24 -0.55 8.46 8.10 1a8hA1 ARG 464 HA -0.03 0.01 0.36 -0.75 4.34 3.92 1a8hA1 ARG 464 HB2 -0.02 0.08 0.01 -0.04 1.90 1.93 1a8hA1 ARG 464 HB3 -0.03 -0.01 -0.40 -0.04 1.80 1.32 1a8hA1 ARG 464 HG2 -0.03 -0.10 -0.07 -0.04 1.67 1.43 1a8hA1 ARG 464 HG3 -0.02 0.15 0.02 -0.04 1.67 1.79 1a8hA1 ARG 464 HD2 -0.03 0.36 -0.10 -0.04 3.22 3.40 1a8hA1 ARG 464 HD3 -0.03 -0.11 -0.08 -0.04 3.22 2.96 1a8hA1 ARG 465 H -0.02 0.52 -0.17 -0.55 8.46 8.23 1a8hA1 ARG 465 HA -0.02 0.05 0.40 -0.75 4.34 4.02 1a8hA1 ARG 465 HB2 -0.02 0.09 0.22 -0.04 1.90 2.15 1a8hA1 ARG 465 HB3 -0.01 -0.01 -0.03 -0.04 1.80 1.70 1a8hA1 ARG 465 HG2 -0.01 -0.02 0.07 -0.04 1.67 1.67 1a8hA1 ARG 465 HG3 -0.01 0.02 0.03 -0.04 1.67 1.67 1a8hA1 ARG 465 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.17 1a8hA1 ARG 465 HD3 -0.01 -0.06 0.00 -0.04 3.22 3.11 1a8hA1 ALA 466 H -0.03 0.54 -0.28 -0.55 8.40 8.08 1a8hA1 ALA 466 HA -0.01 0.01 0.40 -0.75 4.34 3.99 1a8hA1 ALA 466 HB3 -0.02 0.01 0.07 -0.04 1.41 1.42 1a8hA1 LEU 467 H -0.03 0.29 -0.45 -0.55 8.37 7.63 1a8hA1 LEU 467 HA -0.06 0.14 0.80 -0.75 4.35 4.48 1a8hA1 LEU 467 HB2 -0.05 0.04 0.10 -0.04 1.64 1.69 1a8hA1 LEU 467 HB3 -0.07 -0.06 0.14 -0.04 1.64 1.61 1a8hA1 LEU 467 HG -0.03 0.07 -0.07 -0.04 1.64 1.56 1a8hA1 LEU 467 HD13 -0.05 -0.04 -0.02 -0.04 0.93 0.79 1a8hA1 LEU 467 HD23 -0.04 0.03 -0.07 -0.04 0.89 0.76 1a8hA1 GLY 468 H -0.03 0.36 -0.33 -0.55 8.43 7.88 1a8hA1 GLY 468 HA2 -0.03 -0.01 0.36 -0.51 4.01 3.82 1a8hA1 GLY 468 HA3 -0.04 0.13 0.41 -0.51 4.01 4.01 1a8hA1 LEU 469 H -0.04 0.44 -0.23 -0.55 8.37 8.00 1a8hA1 LEU 469 HA -0.05 0.10 0.65 -0.75 4.35 4.29 1a8hA1 LEU 469 HB2 -0.05 -0.05 -0.09 -0.04 1.64 1.41 1a8hA1 LEU 469 HB3 -0.06 -0.09 0.05 -0.04 1.64 1.50 1a8hA1 LEU 469 HG -0.07 0.07 -0.14 -0.04 1.64 1.46 1a8hA1 LEU 469 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.76 1a8hA1 LEU 469 HD23 -0.11 -0.00 -0.07 -0.04 0.89 0.67 1a8hA1 LYS 470 H -0.04 0.09 0.08 -0.55 8.42 7.99 1a8hA1 LYS 470 HA -0.02 0.01 0.43 -0.75 4.32 3.97 1a8hA1 LYS 470 HB2 -0.03 0.00 0.09 -0.04 1.87 1.89 1a8hA1 LYS 470 HB3 -0.04 -0.02 0.11 -0.04 1.79 1.80 1a8hA1 LYS 470 HG2 -0.03 0.07 -0.04 -0.04 1.46 1.42 1a8hA1 LYS 470 HG3 -0.03 -0.03 -0.36 -0.04 1.46 1.00 1a8hA1 LYS 470 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1a8hA1 LYS 470 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 1a8hA1 LYS 470 HE2 -0.02 0.09 0.00 -0.04 2.99 3.02 1a8hA1 LYS 470 HE3 -0.02 -0.14 0.03 -0.04 2.99 2.82 1a8hA1 GLU 471 H -0.02 0.08 0.14 -0.55 8.60 8.26 1a8hA1 GLU 471 HA -0.02 0.08 0.32 -0.75 4.29 3.92 1a8hA1 GLU 471 HB2 -0.01 -0.11 0.18 -0.04 2.09 2.10 1a8hA1 GLU 471 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.90 1a8hA1 GLU 471 HG2 -0.02 0.09 0.04 -0.04 2.34 2.41 1a8hA1 GLU 471 HG3 -0.01 0.05 0.07 -0.04 2.34 2.40 1a8hA1 GLU 472 H -0.02 0.02 0.01 -0.55 8.60 8.06 1a8hA1 GLU 472 HA -0.02 0.05 0.51 -0.75 4.29 4.08 1a8hA1 GLU 472 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 1a8hA1 GLU 472 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.97 1a8hA1 GLU 472 HG2 -0.02 -0.04 -0.04 -0.04 2.34 2.20 1a8hA1 GLU 472 HG3 -0.03 0.11 -0.17 -0.04 2.34 2.21 1a8hA1 VAL 473 H -0.04 0.17 0.20 -0.55 8.24 8.02 1a8hA1 VAL 473 HA -0.05 0.18 0.88 -0.75 4.13 4.39 1a8hA1 VAL 473 HB -0.06 -0.10 0.06 -0.04 2.12 1.98 1a8hA1 VAL 473 HG13 -0.04 0.06 -0.33 -0.04 0.97 0.61 1a8hA1 VAL 473 HG23 -0.05 -0.00 -0.12 -0.04 0.95 0.73 1a8hA1 ARG 474 H -0.07 0.26 0.21 -0.55 8.46 8.30 1a8hA1 ARG 474 HA -0.11 0.25 0.86 -0.75 4.34 4.58 1a8hA1 ARG 474 HB2 -0.07 -0.09 0.09 -0.04 1.90 1.79 1a8hA1 ARG 474 HB3 -0.09 0.01 0.11 -0.04 1.80 1.80 1a8hA1 ARG 474 HG2 -0.06 0.12 0.04 -0.04 1.67 1.73 1a8hA1 ARG 474 HG3 -0.05 0.00 -0.46 -0.04 1.67 1.12 1a8hA1 ARG 474 HD2 -0.05 -0.05 -0.02 -0.04 3.22 3.06 1a8hA1 ARG 474 HD3 -0.04 0.04 -0.03 -0.04 3.22 3.15 1a8hA1 LEU 475 H -0.21 0.60 0.22 -0.55 8.37 8.44 1a8hA1 LEU 475 HA -0.21 0.05 0.33 -0.75 4.35 3.77 1a8hA1 LEU 475 HB2 -0.48 0.07 -0.06 -0.04 1.64 1.13 1a8hA1 LEU 475 HB3 -0.31 0.04 -0.04 -0.04 1.64 1.29 1a8hA1 LEU 475 HG -0.29 -0.09 0.01 -0.04 1.64 1.23 1a8hA1 LEU 475 HD13 -0.65 0.00 -0.06 -0.04 0.93 0.18 1a8hA1 LEU 475 HD23 -0.70 0.02 -0.06 -0.04 0.89 0.11 1a8hA1 GLU 476 H -0.11 0.16 -0.27 -0.55 8.60 7.83 1a8hA1 GLU 476 HA -0.07 0.10 0.43 -0.75 4.29 3.99 1a8hA1 GLU 476 HB2 -0.04 0.01 -0.01 -0.04 2.09 2.01 1a8hA1 GLU 476 HB3 -0.06 0.06 0.06 -0.04 1.99 2.00 1a8hA1 GLU 476 HG2 -0.07 0.03 0.00 -0.04 2.34 2.26 1a8hA1 GLU 476 HG3 -0.06 -0.06 -0.05 -0.04 2.34 2.13 1a8hA1 GLU 477 H -0.07 0.37 -0.22 -0.55 8.60 8.13 1a8hA1 GLU 477 HA -0.04 0.05 0.43 -0.75 4.29 3.97 1a8hA1 GLU 477 HB2 -0.07 0.11 0.09 -0.04 2.09 2.18 1a8hA1 GLU 477 HB3 -0.06 -0.00 0.11 -0.04 1.99 2.00 1a8hA1 GLU 477 HG2 -0.04 0.00 0.03 -0.04 2.34 2.29 1a8hA1 GLU 477 HG3 -0.06 -0.07 0.11 -0.04 2.34 2.27 1a8hA1 ALA 478 H -0.07 0.34 -0.50 -0.55 8.40 7.62 1a8hA1 ALA 478 HA -0.04 0.08 0.57 -0.75 4.34 4.20 1a8hA1 ALA 478 HB3 -0.06 0.03 0.14 -0.04 1.41 1.48 1a8hA1 GLU 479 H -0.03 0.43 -0.49 -0.55 8.60 7.97 1a8hA1 GLU 479 HA 0.01 0.24 1.04 -0.75 4.29 4.82 1a8hA1 GLU 479 HB2 -0.01 0.14 0.14 -0.04 2.09 2.31 1a8hA1 GLU 479 HB3 0.00 -0.06 0.20 -0.04 1.99 2.09 1a8hA1 GLU 479 HG2 -0.02 -0.00 -0.03 -0.04 2.34 2.25 1a8hA1 GLU 479 HG3 -0.04 0.09 -0.07 -0.04 2.34 2.27 1a8hA1 ARG 480 H 0.01 0.34 -0.13 -0.55 8.46 8.13 1a8hA1 ARG 480 HA 0.08 0.11 0.90 -0.75 4.34 4.68 1a8hA1 ARG 480 HB2 0.01 0.02 0.06 -0.04 1.90 1.94 1a8hA1 ARG 480 HB3 0.04 0.02 0.00 -0.04 1.80 1.82 1a8hA1 ARG 480 HG2 0.02 0.02 -0.09 -0.04 1.67 1.58 1a8hA1 ARG 480 HG3 0.00 0.02 -0.22 -0.04 1.67 1.44 1a8hA1 ARG 480 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 1a8hA1 ARG 480 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 1a8hA1 TRP 481 H 0.26 0.14 0.13 -0.55 7.97 7.95 1a8hA1 TRP 481 HA 0.03 0.15 0.81 -0.75 4.62 4.85 1a8hA1 TRP 481 HB2 0.02 0.04 0.06 -0.04 3.23 3.31 1a8hA1 TRP 481 HB3 0.03 -0.02 0.12 -0.04 3.23 3.32 1a8hA1 TRP 481 HD1 0.07 0.01 -0.30 -0.04 7.22 6.96 1a8hA1 TRP 481 HE1 0.18 0.53 -0.07 -0.04 10.20 10.79 1a8hA1 TRP 481 HE3 0.03 0.03 -0.04 -0.04 7.59 7.58 1a8hA1 TRP 481 HZ2 0.08 0.07 -0.05 -0.04 7.44 7.49 1a8hA1 TRP 481 HZ3 0.13 0.08 -0.10 -0.04 7.13 7.21 1a8hA1 TRP 481 HH2 -0.03 0.17 0.03 -0.04 7.19 7.32 1a8hA1 GLY 482 H -0.90 0.11 0.18 -0.55 8.43 7.28 1a8hA1 GLY 482 HA2 -0.07 0.05 0.30 -0.51 4.01 3.78 1a8hA1 GLY 482 HA3 0.06 0.17 0.71 -0.51 4.01 4.44 1a8hA1 LEU 483 H -0.20 0.06 0.02 -0.55 8.37 7.70 1a8hA1 LEU 483 HA -0.03 0.13 0.44 -0.75 4.35 4.13 1a8hA1 LEU 483 HB2 -0.11 0.05 0.12 -0.04 1.64 1.65 1a8hA1 LEU 483 HB3 -0.08 -0.00 -0.07 -0.04 1.64 1.45 1a8hA1 LEU 483 HG -0.04 -0.02 0.02 -0.04 1.64 1.56 1a8hA1 LEU 483 HD13 -0.02 0.01 -0.19 -0.04 0.93 0.69 1a8hA1 LEU 483 HD23 -0.05 0.05 0.08 -0.04 0.89 0.93 1a8hA1 ALA 484 H -0.18 -0.08 -0.06 -0.55 8.40 7.53 1a8hA1 ALA 484 HA -0.08 0.00 0.44 -0.75 4.34 3.95 1a8hA1 ALA 484 HB3 -0.29 0.01 0.01 -0.04 1.41 1.10 1a8hA1 GLU 485 H -0.01 0.07 0.23 -0.55 8.60 8.35 1a8hA1 GLU 485 HA 0.06 0.20 0.77 -0.75 4.29 4.56 1a8hA1 GLU 485 HB2 -0.00 -0.05 0.11 -0.04 2.09 2.11 1a8hA1 GLU 485 HB3 0.01 0.03 -0.05 -0.04 1.99 1.94 1a8hA1 GLU 485 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1a8hA1 GLU 485 HG3 0.00 0.16 -0.08 -0.04 2.34 2.38 1a8hA1 PRO 486 HA 0.05 0.16 0.58 -0.51 4.44 4.73 1a8hA1 PRO 486 HB2 0.03 -0.05 0.08 -0.04 2.28 2.29 1a8hA1 PRO 486 HB3 0.04 0.20 -0.15 -0.04 2.02 2.07 1a8hA1 PRO 486 HG2 0.01 -0.05 0.15 -0.04 2.03 2.10 1a8hA1 PRO 486 HG3 0.00 -0.05 0.10 -0.04 2.03 2.04 1a8hA1 PRO 486 HD2 0.02 0.01 0.16 -0.04 3.68 3.83 1a8hA1 PRO 486 HD3 0.03 0.16 0.22 -0.04 3.65 4.02 1a8hA1 ARG 487 H 0.01 0.39 0.31 -0.55 8.46 8.62 1a8hA1 ARG 487 HA 0.01 0.13 0.88 -0.75 4.34 4.60 1a8hA1 ARG 487 HB2 -0.00 0.01 0.11 -0.04 1.90 1.98 1a8hA1 ARG 487 HB3 0.00 -0.10 -0.08 -0.04 1.80 1.59 1a8hA1 ARG 487 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.56 1a8hA1 ARG 487 HG3 -0.02 0.12 0.06 -0.04 1.67 1.79 1a8hA1 ARG 487 HD2 -0.02 0.25 0.11 -0.04 3.22 3.52 1a8hA1 ARG 487 HD3 -0.01 -0.12 0.01 -0.04 3.22 3.06 1a8hA1 PRO 488 HA -0.02 0.23 0.63 -0.51 4.44 4.76 1a8hA1 PRO 488 HB2 0.01 -0.05 -0.03 -0.04 2.28 2.17 1a8hA1 PRO 488 HB3 0.02 0.08 0.14 -0.04 2.02 2.22 1a8hA1 PRO 488 HG2 0.01 -0.05 0.08 -0.04 2.03 2.03 1a8hA1 PRO 488 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1a8hA1 PRO 488 HD2 0.00 0.06 0.20 -0.04 3.68 3.89 1a8hA1 PRO 488 HD3 0.01 0.12 0.23 -0.04 3.65 3.96 1a8hA1 ILE 489 H -0.08 0.54 0.28 -0.55 8.25 8.43 1a8hA1 ILE 489 HA -0.05 0.19 0.77 -0.75 4.18 4.34 1a8hA1 ILE 489 HB -0.13 0.14 -0.05 -0.04 1.89 1.80 1a8hA1 ILE 489 HG12 -0.44 0.09 -0.18 -0.04 1.49 0.91 1a8hA1 ILE 489 HG13 -0.41 -0.00 -0.23 -0.04 1.21 0.52 1a8hA1 ILE 489 HG23 -0.13 0.01 -0.30 -0.04 0.93 0.46 1a8hA1 ILE 489 HD13 -0.84 -0.03 -0.10 -0.04 0.88 -0.13 1a8hA1 PRO 490 HA 0.06 -0.08 0.41 -0.51 4.44 4.31 1a8hA1 PRO 490 HB2 0.05 0.04 -0.09 -0.04 2.28 2.24 1a8hA1 PRO 490 HB3 0.02 -0.04 0.09 -0.04 2.02 2.06 1a8hA1 PRO 490 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 1a8hA1 PRO 490 HG3 0.00 0.14 0.08 -0.04 2.03 2.21 1a8hA1 PRO 490 HD2 -0.03 0.15 0.08 -0.04 3.68 3.84 1a8hA1 PRO 490 HD3 -0.01 0.12 0.16 -0.04 3.65 3.87 1a8hA1 GLU 491 H 0.10 0.05 0.19 -0.55 8.60 8.40 1a8hA1 GLU 491 HA 0.35 0.12 0.38 -0.75 4.29 4.39 1a8hA1 GLU 491 HB2 0.03 -0.07 0.15 -0.04 2.09 2.16 1a8hA1 GLU 491 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.89 1a8hA1 GLU 491 HG2 0.14 0.11 0.10 -0.04 2.34 2.64 1a8hA1 GLU 491 HG3 0.06 -0.02 0.09 -0.04 2.34 2.43 1a8hA1 GLU 492 H 0.06 0.10 -0.32 -0.55 8.60 7.90 1a8hA1 GLU 492 HA 0.03 0.16 0.74 -0.75 4.29 4.47 1a8hA1 GLU 492 HB2 0.00 -0.06 -0.00 -0.04 2.09 1.99 1a8hA1 GLU 492 HB3 -0.01 -0.01 -0.07 -0.04 1.99 1.86 1a8hA1 GLU 492 HG2 -0.05 0.24 -0.63 -0.04 2.34 1.86 1a8hA1 GLU 492 HG3 -0.03 -0.07 -0.16 -0.04 2.34 2.04 1a8hA1 ALA 493 H 0.04 0.24 0.07 -0.55 8.40 8.21 1a8hA1 ALA 493 HA 0.01 0.15 0.79 -0.75 4.34 4.53 1a8hA1 ALA 493 HB3 0.02 0.04 -0.03 -0.04 1.41 1.39 1a8hA1 PRO 494 HA -0.01 0.00 0.44 -0.51 4.44 4.37 1a8hA1 PRO 494 HB2 -0.03 0.11 -0.11 -0.04 2.28 2.21 1a8hA1 PRO 494 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 1a8hA1 PRO 494 HG2 -0.02 0.03 0.02 -0.04 2.03 2.03 1a8hA1 PRO 494 HG3 -0.01 0.01 0.01 -0.04 2.03 1.99 1a8hA1 PRO 494 HD2 -0.02 0.13 0.13 -0.04 3.68 3.88 1a8hA1 PRO 494 HD3 -0.00 0.17 0.15 -0.04 3.65 3.92 1a8hA1 VAL 495 H -0.01 0.05 0.10 -0.55 8.24 7.84 1a8hA1 VAL 495 HA -0.01 0.06 0.40 -0.75 4.13 3.83 1a8hA1 VAL 495 HB 0.01 -0.04 0.06 -0.04 2.12 2.11 1a8hA1 VAL 495 HG13 0.03 -0.03 -0.42 -0.04 0.97 0.51 1a8hA1 VAL 495 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1a8hA1 LEU 496 H -0.06 0.13 0.13 -0.55 8.37 8.03 1a8hA1 LEU 496 HA -0.24 0.09 0.31 -0.75 4.35 3.76 1a8hA1 LEU 496 HB2 -0.11 0.05 0.14 -0.04 1.64 1.68 1a8hA1 LEU 496 HB3 -0.29 -0.06 0.03 -0.04 1.64 1.27 1a8hA1 LEU 496 HG -0.68 -0.07 -0.06 -0.04 1.64 0.79 1a8hA1 LEU 496 HD13 -0.15 0.03 -0.11 -0.04 0.93 0.66 1a8hA1 LEU 496 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 1a8hA1 PHE 497 H 0.04 0.08 -0.15 -0.55 8.34 7.76 1a8hA1 PHE 497 HA 0.08 0.25 0.88 -0.75 4.62 5.07 1a8hA1 PHE 497 HB2 -0.18 -0.05 0.02 -0.04 3.15 2.90 1a8hA1 PHE 497 HB3 -0.34 0.04 -0.03 -0.04 3.06 2.69 1a8hA1 PHE 497 HD2 0.02 0.04 -0.07 -0.04 7.28 7.23 1a8hA1 PHE 497 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.18 1a8hA1 PHE 497 HZ -0.04 -0.01 -0.13 -0.04 7.32 7.10 1a8hA1 PRO 498 HA 0.09 0.01 0.40 -0.51 4.44 4.43 1a8hA1 PRO 498 HB2 0.07 0.10 0.01 -0.04 2.28 2.41 1a8hA1 PRO 498 HB3 0.05 -0.01 0.07 -0.04 2.02 2.09 1a8hA1 PRO 498 HG2 0.13 0.04 -0.06 -0.04 2.03 2.10 1a8hA1 PRO 498 HG3 0.06 0.03 0.00 -0.04 2.03 2.09 1a8hA1 PRO 498 HD2 0.21 0.09 0.16 -0.04 3.68 4.10 1a8hA1 PRO 498 HD3 0.05 0.33 -0.13 -0.04 3.65 3.86 1a8hA1 LYS 499 H 0.08 0.08 0.14 -0.55 8.42 8.16 1a8hA1 LYS 499 HA 0.17 0.06 0.55 -0.75 4.32 4.34 1a8hA1 LYS 499 HB2 0.05 -0.02 0.16 -0.04 1.87 2.02 1a8hA1 LYS 499 HB3 0.05 0.04 -0.05 -0.04 1.79 1.78 1a8hA1 LYS 499 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 1a8hA1 LYS 499 HG3 0.07 -0.04 0.05 -0.04 1.46 1.51 1a8hA1 LYS 499 HD2 0.05 -0.03 0.02 -0.04 1.69 1.69 1a8hA1 LYS 499 HD3 0.04 0.00 -0.00 -0.04 1.68 1.68 1a8hA1 LYS 499 HE2 0.04 0.02 -0.05 -0.04 2.99 2.97 1a8hA1 LYS 499 HE3 0.09 -0.05 -0.03 -0.04 2.99 2.96 1a8hA1 LYS 500 H 0.13 0.06 0.07 -0.55 8.42 8.12 1a8hA1 LYS 500 HA -0.06 0.26 0.70 -0.75 4.32 4.46 1a8hA1 LYS 500 HB2 -0.17 0.04 -0.04 -0.04 1.87 1.67 1a8hA1 LYS 500 HB3 -0.27 -0.07 0.03 -0.04 1.79 1.44 1a8hA1 LYS 500 HG2 -0.61 -0.00 -0.03 -0.04 1.46 0.78 1a8hA1 LYS 500 HG3 -0.21 0.01 0.02 -0.04 1.46 1.24 1a8hA1 LYS 500 HD2 -0.14 0.03 -0.22 -0.04 1.69 1.31 1a8hA1 LYS 500 HD3 -0.44 -0.03 0.07 -0.04 1.68 1.23 1a8hA1 LYS 500 HE2 -0.11 -0.05 -0.03 -0.04 2.99 2.76 1a8hA1 LYS 500 HE3 0.00 -0.05 -0.17 -0.04 2.99 2.73