============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. PHE 8 1.000 22.615 9.835 51.524 -99.200 -91.000 TYR 12 0.840 22.983 13.981 50.796 -99.200 -91.000 TRP 15 1.040 20.252 13.719 44.231 -99.200 -91.000 TRP6 15 1.020 19.699 12.063 45.831 -99.200 -91.000 HIS 32 0.900 -8.439 31.339 14.317 -99.200 -91.000 PHE 36 1.000 -1.358 36.151 11.930 -99.200 -91.000 TYR 40 0.840 -3.649 39.780 -0.886 -99.200 -91.000 PHE 50 1.000 6.396 32.762 7.825 -99.200 -91.000 PHE 52 1.000 1.407 36.580 16.801 -99.200 -91.000 TRP 55 1.040 5.078 42.431 19.046 -99.200 -91.000 TRP6 55 1.020 3.576 41.326 20.498 -99.200 -91.000 HIS 57 0.900 13.014 35.279 19.720 -99.200 -91.000 TRP 64 1.040 -0.308 32.265 17.608 -99.200 -91.000 TRP6 64 1.020 0.138 31.546 15.388 -99.200 -91.000 TYR 83 0.840 -14.272 27.387 19.212 -99.200 -91.000 TYR 123 0.840 -15.500 35.070 8.856 -99.200 -91.000 PHE 155 1.000 -1.407 16.405 2.589 -99.200 -91.000 TRP 164 1.040 -6.635 13.441 8.374 -99.200 -91.000 TRP6 164 1.020 -6.564 15.392 7.032 -99.200 -91.000 TYR 170 0.840 -13.506 9.275 -2.832 -99.200 -91.000 PHE 171 1.000 -19.719 15.202 4.127 -99.200 -91.000 TRP 183 1.040 -24.226 12.433 6.767 -99.200 -91.000 TRP6 183 1.020 -25.006 10.294 7.422 -99.200 -91.000 TYR 184 0.840 -32.220 10.725 7.614 -99.200 -91.000 TRP 186 1.040 -25.581 13.347 0.601 -99.200 -91.000 TRP6 186 1.020 -23.308 12.947 1.146 -99.200 -91.000 HIS 194 0.900 -25.009 0.921 -2.105 -99.200 -91.000 TYR 202 0.840 -10.293 9.726 -8.111 -99.200 -91.000 PHE 208 1.000 -15.390 19.194 -4.778 -99.200 -91.000 PHE 212 1.000 -11.632 18.595 0.580 -99.200 -91.000 PHE 217 1.000 1.740 19.766 -0.699 -99.200 -91.000 PHE 219 1.000 -4.269 24.502 7.194 -99.200 -91.000 TRP 223 1.040 -0.151 24.591 11.322 -99.200 -91.000 TRP6 223 1.020 -0.772 26.641 12.345 -99.200 -91.000 TYR 229 0.840 10.127 32.798 11.433 -99.200 -91.000 TYR 244 0.840 -20.187 16.124 22.397 -99.200 -91.000 TYR 247 0.840 -26.343 13.553 10.594 -99.200 -91.000 HIS 248 0.900 -23.803 17.597 5.108 -99.200 -91.000 TRP 253 1.040 -21.153 9.583 3.955 -99.200 -91.000 TRP6 253 1.020 -19.147 9.624 2.696 -99.200 -91.000 PHE 259 1.000 -19.626 10.277 15.266 -99.200 -91.000 PHE 266 1.000 -32.448 12.715 12.491 -99.200 -91.000 PHE 278 1.000 -27.124 31.463 34.239 -99.200 -91.000 TRP 285 1.040 -24.062 23.198 23.317 -99.200 -91.000 TRP6 285 1.020 -22.463 22.095 24.664 -99.200 -91.000 TYR 290 0.840 -17.399 11.801 19.950 -99.200 -91.000 TRP 292 1.040 -18.056 8.712 24.866 -99.200 -91.000 TRP6 292 1.020 -15.886 9.268 24.083 -99.200 -91.000 PHE 300 1.000 -11.727 4.504 24.529 -99.200 -91.000 TRP 302 1.040 -13.666 9.127 14.600 -99.200 -91.000 TRP6 302 1.020 -14.020 10.993 16.027 -99.200 -91.000 TRP 303 1.040 -12.728 10.802 20.710 -99.200 -91.000 TRP6 303 1.020 -11.992 13.010 21.137 -99.200 -91.000 PHE 314 1.000 -3.632 22.877 16.543 -99.200 -91.000 PHE 317 1.000 -4.579 18.329 21.498 -99.200 -91.000 HIS 321 0.900 -19.427 20.201 27.621 -99.200 -91.000 PHE 322 1.000 -10.828 16.775 30.505 -99.200 -91.000 PHE 325 1.000 -12.839 14.028 26.355 -99.200 -91.000 PHE 328 1.000 -22.353 11.110 26.852 -99.200 -91.000 TRP 329 1.040 -28.579 17.814 28.802 -99.200 -91.000 TRP6 329 1.020 -29.696 17.129 30.776 -99.200 -91.000 TRP 343 1.040 -26.258 15.807 33.737 -99.200 -91.000 TRP6 343 1.020 -24.454 16.873 32.648 -99.200 -91.000 PHE 352 1.000 -8.523 12.045 28.294 -99.200 -91.000 PHE 393 1.000 -15.964 33.926 32.788 -99.200 -91.000 PHE 395 1.000 -10.974 40.221 40.008 -99.200 -91.000 HIS 403 0.900 -12.688 31.178 36.853 -99.200 -91.000 HIS 406 0.900 -7.589 34.348 47.029 -99.200 -91.000 HIS 408 0.900 -5.130 32.078 39.195 -99.200 -91.000 TYR 415 0.840 -6.686 31.142 28.422 -99.200 -91.000 HIS 419 0.900 -12.523 31.596 22.161 -99.200 -91.000 TRP 427 1.040 -14.832 42.077 32.886 -99.200 -91.000 TRP6 427 1.020 -13.108 42.725 34.375 -99.200 -91.000 TRP 428 1.040 -12.871 49.541 34.450 -99.200 -91.000 TRP6 428 1.020 -12.586 48.429 36.525 -99.200 -91.000 TYR 442 0.840 -7.556 39.224 44.562 -99.200 -91.000 PHE 490 1.000 -27.202 37.177 12.377 -99.200 -91.000 TRP 493 1.040 -16.970 33.171 15.355 -99.200 -91.000 TRP6 493 1.020 -15.858 32.463 17.324 -99.200 -91.000 TRP 495 1.040 -9.949 42.846 16.409 -99.200 -91.000 TRP6 495 1.020 -7.943 41.791 17.084 -99.200 -91.000 PHE 503 1.000 1.756 41.359 14.034 -99.200 -91.000 TYR 520 0.840 5.376 39.800 38.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1nA1 VAL 2 HA 0.13 -0.07 0.19 -0.75 4.13 3.63 1x1nA1 VAL 2 HB 0.27 0.02 0.03 -0.04 2.12 2.40 1x1nA1 VAL 2 HG13 0.48 -0.02 0.04 -0.04 0.97 1.42 1x1nA1 VAL 2 HG23 0.15 0.01 -0.06 -0.04 0.95 1.02 1x1nA1 PRO 3 HA -0.05 0.02 0.42 -0.51 4.44 4.32 1x1nA1 PRO 3 HB2 -0.23 0.09 -0.15 -0.04 2.28 1.94 1x1nA1 PRO 3 HB3 -0.10 -0.07 0.09 -0.04 2.02 1.91 1x1nA1 PRO 3 HG2 -0.21 0.22 0.06 -0.04 2.03 2.05 1x1nA1 PRO 3 HG3 -0.05 -0.03 0.07 -0.04 2.03 1.98 1x1nA1 PRO 3 HD2 -0.37 0.08 0.09 -0.04 3.68 3.44 1x1nA1 PRO 3 HD3 0.08 0.08 0.16 -0.04 3.65 3.92 1x1nA1 ALA 4 H -0.07 0.03 0.11 -0.55 8.40 7.92 1x1nA1 ALA 4 HA -0.04 0.10 0.44 -0.75 4.34 4.08 1x1nA1 ALA 4 HB3 -0.04 -0.00 0.08 -0.04 1.41 1.41 1x1nA1 VAL 5 H -0.04 0.09 0.14 -0.55 8.24 7.88 1x1nA1 VAL 5 HA -0.08 0.07 0.38 -0.75 4.13 3.75 1x1nA1 VAL 5 HB -0.02 -0.03 0.14 -0.04 2.12 2.16 1x1nA1 VAL 5 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.83 1x1nA1 VAL 5 HG23 -0.01 0.01 0.08 -0.04 0.95 0.99 1x1nA1 GLY 6 H -0.10 0.18 0.17 -0.55 8.43 8.13 1x1nA1 GLY 6 HA2 -0.05 -0.02 0.33 -0.51 4.01 3.76 1x1nA1 GLY 6 HA3 -0.05 0.10 0.57 -0.51 4.01 4.12 1x1nA1 GLU 7 H -0.13 0.50 -0.28 -0.55 8.60 8.15 1x1nA1 GLU 7 HA -0.08 0.06 0.61 -0.75 4.29 4.14 1x1nA1 GLU 7 HB2 -0.14 0.16 -0.02 -0.04 2.09 2.05 1x1nA1 GLU 7 HB3 -0.09 -0.05 0.09 -0.04 1.99 1.89 1x1nA1 GLU 7 HG2 -0.07 0.08 -0.22 -0.04 2.34 2.09 1x1nA1 GLU 7 HG3 -0.06 -0.09 -0.01 -0.04 2.34 2.14 1x1nA1 ASP 8 H -0.07 0.05 0.13 -0.55 8.40 7.96 1x1nA1 ASP 8 HA -0.06 0.03 0.49 -0.75 4.63 4.33 1x1nA1 ASP 8 HB2 -0.03 -0.07 0.12 -0.04 2.71 2.69 1x1nA1 ASP 8 HB3 0.00 0.19 0.01 -0.04 2.70 2.87 1x1nA1 PHE 9 H 0.03 0.08 0.18 -0.55 8.34 8.08 1x1nA1 PHE 9 HA -0.01 0.15 0.71 -0.75 4.62 4.72 1x1nA1 PHE 9 HB2 -0.23 -0.06 0.13 -0.04 3.15 2.95 1x1nA1 PHE 9 HB3 0.01 0.06 0.09 -0.04 3.06 3.18 1x1nA1 PHE 9 HD2 -0.21 -0.02 0.07 -0.04 7.28 7.09 1x1nA1 PHE 9 HE2 0.06 -0.00 0.01 -0.04 7.38 7.41 1x1nA1 PHE 9 HZ 0.20 0.00 -0.01 -0.04 7.32 7.48 1x1nA1 PRO 10 HA 0.08 0.08 0.55 -0.51 4.44 4.64 1x1nA1 PRO 10 HB2 0.09 -0.07 -0.04 -0.04 2.28 2.21 1x1nA1 PRO 10 HB3 0.05 0.03 0.11 -0.04 2.02 2.16 1x1nA1 PRO 10 HG2 0.05 0.09 0.06 -0.04 2.03 2.18 1x1nA1 PRO 10 HG3 0.06 0.07 0.07 -0.04 2.03 2.19 1x1nA1 PRO 10 HD2 0.36 0.10 0.19 -0.04 3.68 4.30 1x1nA1 PRO 10 HD3 0.26 0.20 0.19 -0.04 3.65 4.25 1x1nA1 ILE 11 H 0.06 0.16 0.16 -0.55 8.25 8.07 1x1nA1 ILE 11 HA 0.07 0.13 0.38 -0.75 4.18 4.01 1x1nA1 ILE 11 HB 0.04 0.01 0.03 -0.04 1.89 1.92 1x1nA1 ILE 11 HG12 0.03 0.03 0.06 -0.04 1.49 1.57 1x1nA1 ILE 11 HG13 0.04 0.04 0.11 -0.04 1.21 1.36 1x1nA1 ILE 11 HG23 0.04 0.01 0.06 -0.04 0.93 0.99 1x1nA1 ILE 11 HD13 0.03 -0.02 0.11 -0.04 0.88 0.95 1x1nA1 ASP 12 H 0.07 0.05 -0.41 -0.55 8.40 7.56 1x1nA1 ASP 12 HA 0.06 0.17 0.52 -0.75 4.63 4.63 1x1nA1 ASP 12 HB2 0.02 0.04 0.11 -0.04 2.71 2.84 1x1nA1 ASP 12 HB3 0.03 -0.01 0.00 -0.04 2.70 2.68 1x1nA1 TYR 13 H 0.20 0.41 -0.53 -0.55 8.29 7.82 1x1nA1 TYR 13 HA 0.03 0.05 0.29 -0.75 4.56 4.18 1x1nA1 TYR 13 HB2 0.02 0.10 0.07 -0.04 3.06 3.21 1x1nA1 TYR 13 HB3 0.02 -0.01 0.06 -0.04 2.98 3.00 1x1nA1 TYR 13 HD2 -0.32 -0.02 -0.04 -0.04 7.15 6.73 1x1nA1 TYR 13 HE2 -0.48 0.01 -0.02 -0.04 6.85 6.31 1x1nA1 ALA 14 H 0.12 0.13 -0.22 -0.55 8.40 7.89 1x1nA1 ALA 14 HA -0.15 0.11 0.27 -0.75 4.34 3.82 1x1nA1 ALA 14 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 1x1nA1 ASP 15 H 0.01 0.44 -0.52 -0.55 8.40 7.79 1x1nA1 ASP 15 HA 0.00 0.11 0.65 -0.75 4.63 4.64 1x1nA1 ASP 15 HB2 0.02 0.15 0.06 -0.04 2.71 2.91 1x1nA1 ASP 15 HB3 0.02 -0.04 0.11 -0.04 2.70 2.75 1x1nA1 TRP 16 H 0.06 0.46 -0.16 -0.55 7.97 7.79 1x1nA1 TRP 16 HA -0.11 0.05 0.48 -0.75 4.62 4.29 1x1nA1 TRP 16 HB2 -0.18 -0.08 0.12 -0.04 3.23 3.05 1x1nA1 TRP 16 HB3 -0.39 0.12 0.24 -0.04 3.23 3.16 1x1nA1 TRP 16 HD1 -0.08 0.08 -0.07 -0.04 7.22 7.12 1x1nA1 TRP 16 HE1 -0.04 -0.02 -0.03 -0.04 10.20 10.07 1x1nA1 TRP 16 HE3 -0.39 0.01 0.06 -0.04 7.59 7.23 1x1nA1 TRP 16 HZ2 0.00 -0.01 0.00 -0.04 7.44 7.39 1x1nA1 TRP 16 HZ3 0.00 -0.02 0.02 -0.04 7.13 7.09 1x1nA1 TRP 16 HH2 0.07 0.01 0.01 -0.04 7.19 7.25 1x1nA1 LEU 17 H 0.05 0.41 0.06 -0.55 8.37 8.35 1x1nA1 LEU 17 HA -0.14 0.07 0.31 -0.75 4.35 3.84 1x1nA1 LEU 17 HB2 -0.01 -0.01 0.05 -0.04 1.64 1.62 1x1nA1 LEU 17 HB3 -0.05 0.03 0.06 -0.04 1.64 1.64 1x1nA1 LEU 17 HG -0.02 0.05 -0.11 -0.04 1.64 1.52 1x1nA1 LEU 17 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 1x1nA1 LEU 17 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 1x1nA1 PRO 18 HA -0.16 -0.00 0.34 -0.51 4.44 4.11 1x1nA1 PRO 18 HB2 -0.07 0.04 0.01 -0.04 2.28 2.21 1x1nA1 PRO 18 HB3 -0.11 0.01 0.08 -0.04 2.02 1.97 1x1nA1 PRO 18 HG2 -0.09 0.02 0.08 -0.04 2.03 1.99 1x1nA1 PRO 18 HG3 -0.16 0.03 0.09 -0.04 2.03 1.96 1x1nA1 PRO 18 HD2 -0.08 0.09 0.15 -0.04 3.68 3.80 1x1nA1 PRO 18 HD3 -0.13 0.10 0.21 -0.04 3.65 3.78 1x1nA1 LYS 19 H -0.05 0.06 0.17 -0.55 8.42 8.04 1x1nA1 LYS 19 HA 0.00 0.11 0.52 -0.75 4.32 4.20 1x1nA1 LYS 19 HB2 0.01 -0.05 0.11 -0.04 1.87 1.90 1x1nA1 LYS 19 HB3 0.02 0.01 -0.08 -0.04 1.79 1.70 1x1nA1 LYS 19 HG2 0.06 0.01 0.00 -0.04 1.46 1.49 1x1nA1 LYS 19 HG3 0.06 0.11 0.01 -0.04 1.46 1.59 1x1nA1 LYS 19 HD2 0.08 -0.03 0.01 -0.04 1.69 1.72 1x1nA1 LYS 19 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.68 1x1nA1 LYS 19 HE2 0.19 -0.03 -0.01 -0.04 2.99 3.10 1x1nA1 LYS 19 HE3 0.14 -0.01 -0.01 -0.04 2.99 3.07 1x1nA1 ARG 20 H -0.00 0.19 0.13 -0.55 8.46 8.23 1x1nA1 ARG 20 HA -0.01 0.14 0.85 -0.75 4.34 4.57 1x1nA1 ARG 20 HB2 -0.00 -0.03 0.14 -0.04 1.90 1.96 1x1nA1 ARG 20 HB3 -0.01 0.07 -0.04 -0.04 1.80 1.79 1x1nA1 ARG 20 HG2 -0.02 0.04 -0.08 -0.04 1.67 1.56 1x1nA1 ARG 20 HG3 -0.01 0.04 -0.09 -0.04 1.67 1.56 1x1nA1 ARG 20 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 1x1nA1 ARG 20 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.19 1x1nA1 ASP 21 H -0.01 0.19 0.04 -0.55 8.40 8.07 1x1nA1 ASP 21 HA 0.00 0.13 0.54 -0.75 4.63 4.55 1x1nA1 ASP 21 HB2 -0.00 0.04 0.07 -0.04 2.71 2.78 1x1nA1 ASP 21 HB3 -0.01 0.02 0.14 -0.04 2.70 2.81 1x1nA1 PRO 22 HA 0.00 0.12 0.41 -0.51 4.44 4.46 1x1nA1 PRO 22 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 1x1nA1 PRO 22 HB3 0.01 0.07 0.11 -0.04 2.02 2.16 1x1nA1 PRO 22 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 1x1nA1 PRO 22 HG3 0.01 0.09 0.13 -0.04 2.03 2.21 1x1nA1 PRO 22 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 1x1nA1 PRO 22 HD3 0.01 0.28 0.36 -0.04 3.65 4.26 1x1nA1 ASN 23 H 0.00 0.04 -0.30 -0.55 8.53 7.72 1x1nA1 ASN 23 HA -0.00 0.13 0.47 -0.75 4.76 4.61 1x1nA1 ASN 23 HB2 -0.01 -0.02 -0.06 -0.04 2.88 2.75 1x1nA1 ASN 23 HB3 -0.01 0.05 0.05 -0.04 2.79 2.85 1x1nA1 ASN 23 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 1x1nA1 ASN 23 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.69 1x1nA1 ASP 24 H -0.01 0.44 -0.38 -0.55 8.40 7.91 1x1nA1 ASP 24 HA -0.01 0.15 0.67 -0.75 4.63 4.68 1x1nA1 ASP 24 HB2 -0.01 0.13 0.08 -0.04 2.71 2.87 1x1nA1 ASP 24 HB3 -0.01 -0.01 0.11 -0.04 2.70 2.76 1x1nA1 ARG 25 H -0.00 0.24 -0.38 -0.55 8.46 7.77 1x1nA1 ARG 25 HA -0.00 -0.07 0.36 -0.75 4.34 3.87 1x1nA1 ARG 25 HB2 -0.00 -0.11 0.11 -0.04 1.90 1.86 1x1nA1 ARG 25 HB3 0.00 0.06 0.10 -0.04 1.80 1.92 1x1nA1 ARG 25 HG2 0.00 0.04 -0.38 -0.04 1.67 1.29 1x1nA1 ARG 25 HG3 -0.00 0.02 -0.01 -0.04 1.67 1.64 1x1nA1 ARG 25 HD2 -0.00 0.06 -0.02 -0.04 3.22 3.21 1x1nA1 ARG 25 HD3 -0.00 -0.11 0.01 -0.04 3.22 3.08 1x1nA1 ARG 26 H -0.00 0.03 0.26 -0.55 8.46 8.20 1x1nA1 ARG 26 HA -0.00 0.27 0.88 -0.75 4.34 4.73 1x1nA1 ARG 26 HB2 0.01 0.13 0.36 -0.04 1.90 2.35 1x1nA1 ARG 26 HB3 0.01 0.04 0.06 -0.04 1.80 1.87 1x1nA1 ARG 26 HG2 0.01 0.07 0.07 -0.04 1.67 1.78 1x1nA1 ARG 26 HG3 0.00 -0.10 0.14 -0.04 1.67 1.67 1x1nA1 ARG 26 HD2 0.02 -0.14 0.04 -0.04 3.22 3.09 1x1nA1 ARG 26 HD3 0.02 -0.05 0.12 -0.04 3.22 3.27 1x1nA1 ARG 27 H -0.01 0.77 0.52 -0.55 8.46 9.19 1x1nA1 ARG 27 HA 0.00 0.30 1.06 -0.75 4.34 4.94 1x1nA1 ARG 27 HB2 0.00 -0.04 0.04 -0.04 1.90 1.86 1x1nA1 ARG 27 HB3 0.02 -0.11 0.02 -0.04 1.80 1.68 1x1nA1 ARG 27 HG2 0.01 0.08 -0.11 -0.04 1.67 1.61 1x1nA1 ARG 27 HG3 0.00 0.11 -0.51 -0.04 1.67 1.24 1x1nA1 ARG 27 HD2 0.03 -0.02 -0.08 -0.04 3.22 3.10 1x1nA1 ARG 27 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 1x1nA1 ALA 28 H 0.00 0.26 0.34 -0.55 8.40 8.45 1x1nA1 ALA 28 HA 0.00 0.26 1.00 -0.75 4.34 4.85 1x1nA1 ALA 28 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1x1nA1 GLY 29 H 0.04 0.62 0.45 -0.55 8.43 8.99 1x1nA1 GLY 29 HA2 0.13 0.25 0.96 -0.51 4.01 4.85 1x1nA1 GLY 29 HA3 0.13 -0.05 0.21 -0.51 4.01 3.79 1x1nA1 ILE 30 H 0.34 0.48 0.31 -0.55 8.25 8.83 1x1nA1 ILE 30 HA 0.29 0.31 1.08 -0.75 4.18 5.09 1x1nA1 ILE 30 HB 0.57 0.03 0.13 -0.04 1.89 2.59 1x1nA1 ILE 30 HG12 0.29 0.01 -0.22 -0.04 1.49 1.53 1x1nA1 ILE 30 HG13 0.67 -0.01 -0.04 -0.04 1.21 1.78 1x1nA1 ILE 30 HG23 0.48 -0.03 -0.20 -0.04 0.93 1.15 1x1nA1 ILE 30 HD13 0.33 0.00 -0.03 -0.04 0.88 1.14 1x1nA1 LEU 31 H 0.29 0.44 0.09 -0.55 8.37 8.65 1x1nA1 LEU 31 HA 0.35 0.29 0.88 -0.75 4.35 5.13 1x1nA1 LEU 31 HB2 0.30 0.05 -0.07 -0.04 1.64 1.89 1x1nA1 LEU 31 HB3 0.25 -0.12 0.04 -0.04 1.64 1.77 1x1nA1 LEU 31 HG 0.24 -0.07 -0.26 -0.04 1.64 1.52 1x1nA1 LEU 31 HD13 0.21 0.07 -0.21 -0.04 0.93 0.96 1x1nA1 LEU 31 HD23 0.22 -0.03 -0.08 -0.04 0.89 0.96 1x1nA1 LEU 32 H 0.46 0.75 0.16 -0.55 8.37 9.19 1x1nA1 LEU 32 HA 0.32 -0.05 0.59 -0.75 4.35 4.45 1x1nA1 LEU 32 HB2 0.21 -0.02 -0.18 -0.04 1.64 1.60 1x1nA1 LEU 32 HB3 0.15 0.07 -0.01 -0.04 1.64 1.80 1x1nA1 LEU 32 HG -0.16 0.09 -0.33 -0.04 1.64 1.20 1x1nA1 LEU 32 HD13 0.26 -0.03 -0.03 -0.04 0.93 1.08 1x1nA1 LEU 32 HD23 -0.54 -0.00 -0.10 -0.04 0.89 0.21 1x1nA1 HIS 33 H 0.32 0.07 0.10 -0.55 8.41 8.35 1x1nA1 HIS 33 HA 0.03 0.17 0.72 -0.75 4.63 4.80 1x1nA1 HIS 33 HB2 0.10 -0.04 0.15 -0.04 3.26 3.43 1x1nA1 HIS 33 HB3 0.10 0.00 0.12 -0.04 3.20 3.38 1x1nA1 HIS 33 HD2 0.04 0.02 0.02 -0.04 6.97 7.01 1x1nA1 HIS 33 HE1 -0.20 0.33 -0.24 -0.04 7.75 7.59 1x1nA1 PRO 34 HA -1.37 0.08 0.35 -0.51 4.44 2.99 1x1nA1 PRO 34 HB2 -0.09 0.06 -0.19 -0.04 2.28 2.02 1x1nA1 PRO 34 HB3 0.09 0.05 0.00 -0.04 2.02 2.12 1x1nA1 PRO 34 HG2 -0.26 0.06 0.05 -0.04 2.03 1.83 1x1nA1 PRO 34 HG3 0.15 0.10 0.05 -0.04 2.03 2.29 1x1nA1 PRO 34 HD2 -1.21 0.07 0.25 -0.04 3.68 2.75 1x1nA1 PRO 34 HD3 -0.16 0.25 0.26 -0.04 3.65 3.96 1x1nA1 THR 35 H -0.27 0.10 -0.29 -0.55 8.28 7.27 1x1nA1 THR 35 HA -0.02 0.18 0.47 -0.75 4.39 4.27 1x1nA1 THR 35 HB 0.12 0.04 0.07 -0.04 4.32 4.51 1x1nA1 THR 35 HG23 0.14 0.01 0.01 -0.04 1.22 1.34 1x1nA1 SER 36 H -0.13 0.36 -0.42 -0.55 8.46 7.73 1x1nA1 SER 36 HA -0.23 0.26 0.62 -0.75 4.49 4.39 1x1nA1 SER 36 HB2 -0.04 0.11 0.04 -0.04 3.95 4.01 1x1nA1 SER 36 HB3 -0.49 -0.17 0.02 -0.04 3.93 3.25 1x1nA1 PHE 37 H -0.23 0.35 -0.29 -0.55 8.34 7.61 1x1nA1 PHE 37 HA -0.07 -0.01 0.42 -0.75 4.62 4.20 1x1nA1 PHE 37 HB2 -0.00 -0.09 0.16 -0.04 3.15 3.18 1x1nA1 PHE 37 HB3 0.03 -0.00 0.06 -0.04 3.06 3.10 1x1nA1 PHE 37 HD2 0.02 0.04 0.05 -0.04 7.28 7.34 1x1nA1 PHE 37 HE2 -0.47 -0.00 -0.03 -0.04 7.38 6.84 1x1nA1 PHE 37 HZ -0.32 0.05 -0.02 -0.04 7.32 6.99 1x1nA1 PRO 38 HA -0.11 0.24 0.44 -0.51 4.44 4.49 1x1nA1 PRO 38 HB2 -0.13 -0.07 0.03 -0.04 2.28 2.06 1x1nA1 PRO 38 HB3 -0.19 0.26 -0.04 -0.04 2.02 2.01 1x1nA1 PRO 38 HG2 -0.12 -0.11 -0.01 -0.04 2.03 1.75 1x1nA1 PRO 38 HG3 -0.35 0.09 0.07 -0.04 2.03 1.80 1x1nA1 PRO 38 HD2 0.11 -0.03 0.21 -0.04 3.68 3.93 1x1nA1 PRO 38 HD3 -0.13 0.13 0.21 -0.04 3.65 3.82 1x1nA1 GLY 39 H -0.10 0.20 0.13 -0.55 8.43 8.12 1x1nA1 GLY 39 HA2 -0.10 -0.00 0.30 -0.51 4.01 3.69 1x1nA1 GLY 39 HA3 -0.06 0.14 0.74 -0.51 4.01 4.33 1x1nA1 PRO 40 HA -0.21 0.21 0.41 -0.51 4.44 4.34 1x1nA1 PRO 40 HB2 -0.48 0.06 0.12 -0.04 2.28 1.95 1x1nA1 PRO 40 HB3 -0.27 0.02 0.10 -0.04 2.02 1.83 1x1nA1 PRO 40 HG2 -1.79 0.06 0.00 -0.04 2.03 0.27 1x1nA1 PRO 40 HG3 -0.42 0.03 0.07 -0.04 2.03 1.67 1x1nA1 PRO 40 HD2 -0.37 0.09 0.17 -0.04 3.68 3.53 1x1nA1 PRO 40 HD3 -0.22 0.09 0.21 -0.04 3.65 3.69 1x1nA1 TYR 41 H -0.13 0.15 -0.35 -0.55 8.29 7.41 1x1nA1 TYR 41 HA -0.01 0.28 0.87 -0.75 4.56 4.95 1x1nA1 TYR 41 HB2 0.01 0.06 0.08 -0.04 3.06 3.16 1x1nA1 TYR 41 HB3 0.01 0.04 0.16 -0.04 2.98 3.15 1x1nA1 TYR 41 HD2 0.01 0.07 -0.07 -0.04 7.15 7.12 1x1nA1 TYR 41 HE2 0.01 0.08 -0.04 -0.04 6.85 6.85 1x1nA1 GLY 42 H -0.01 0.21 -0.24 -0.55 8.43 7.84 1x1nA1 GLY 42 HA2 -0.02 0.16 0.23 -0.51 4.01 3.87 1x1nA1 GLY 42 HA3 0.01 0.03 0.22 -0.51 4.01 3.76 1x1nA1 ILE 43 H 0.04 0.15 -0.57 -0.55 8.25 7.32 1x1nA1 ILE 43 HA -0.04 0.14 0.54 -0.75 4.18 4.06 1x1nA1 ILE 43 HB -0.04 -0.03 -0.21 -0.04 1.89 1.57 1x1nA1 ILE 43 HG12 0.04 0.21 0.02 -0.04 1.49 1.73 1x1nA1 ILE 43 HG13 -0.01 0.03 0.17 -0.04 1.21 1.36 1x1nA1 ILE 43 HG23 0.05 0.03 -0.13 -0.04 0.93 0.84 1x1nA1 ILE 43 HD13 0.08 -0.05 -0.05 -0.04 0.88 0.81 1x1nA1 GLY 44 H -0.00 0.52 0.24 -0.55 8.43 8.64 1x1nA1 GLY 44 HA2 0.13 0.01 0.45 -0.51 4.01 4.10 1x1nA1 GLY 44 HA3 0.07 0.15 0.37 -0.51 4.01 4.09 1x1nA1 ASP 45 H 0.30 0.10 0.19 -0.55 8.40 8.44 1x1nA1 ASP 45 HA 0.14 0.25 0.68 -0.75 4.63 4.94 1x1nA1 ASP 45 HB2 0.11 -0.01 -0.29 -0.04 2.71 2.47 1x1nA1 ASP 45 HB3 0.12 0.27 -0.37 -0.04 2.70 2.68 1x1nA1 LEU 46 H 0.12 0.54 0.19 -0.55 8.37 8.67 1x1nA1 LEU 46 HA 0.16 0.15 0.56 -0.75 4.35 4.46 1x1nA1 LEU 46 HB2 0.05 -0.09 0.16 -0.04 1.64 1.71 1x1nA1 LEU 46 HB3 0.04 0.07 0.13 -0.04 1.64 1.85 1x1nA1 LEU 46 HG 0.15 0.16 0.01 -0.04 1.64 1.91 1x1nA1 LEU 46 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.77 1x1nA1 LEU 46 HD23 0.44 0.01 -0.08 -0.04 0.89 1.22 1x1nA1 GLY 47 H 0.08 0.16 -0.67 -0.55 8.43 7.45 1x1nA1 GLY 47 HA2 0.15 0.25 0.62 -0.51 4.01 4.52 1x1nA1 GLY 47 HA3 0.10 -0.07 0.33 -0.51 4.01 3.86 1x1nA1 PRO 48 HA 0.22 0.12 0.39 -0.51 4.44 4.65 1x1nA1 PRO 48 HB2 0.04 0.03 0.08 -0.04 2.28 2.39 1x1nA1 PRO 48 HB3 0.03 0.08 0.09 -0.04 2.02 2.19 1x1nA1 PRO 48 HG2 0.05 0.06 0.08 -0.04 2.03 2.18 1x1nA1 PRO 48 HG3 0.04 0.10 0.08 -0.04 2.03 2.21 1x1nA1 PRO 48 HD2 0.09 0.09 0.20 -0.04 3.68 4.01 1x1nA1 PRO 48 HD3 0.09 0.06 0.18 -0.04 3.65 3.95 1x1nA1 GLN 49 H -0.03 0.11 -0.22 -0.55 8.47 7.78 1x1nA1 GLN 49 HA -0.06 0.02 0.44 -0.75 4.36 4.01 1x1nA1 GLN 49 HB2 -0.14 0.04 0.08 -0.04 2.15 2.10 1x1nA1 GLN 49 HB3 -0.16 0.02 0.07 -0.04 2.02 1.92 1x1nA1 GLN 49 HG2 -0.00 -0.15 0.03 -0.04 2.40 2.24 1x1nA1 GLN 49 HG3 0.01 0.50 0.00 -0.04 2.39 2.86 1x1nA1 GLN 49 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.84 1x1nA1 GLN 49 HE22 -0.03 -0.00 -0.07 -0.04 7.69 7.55 1x1nA1 ALA 50 H -0.35 0.29 -0.19 -0.55 8.40 7.60 1x1nA1 ALA 50 HA -0.98 0.06 0.46 -0.75 4.34 3.12 1x1nA1 ALA 50 HB3 -0.39 0.07 0.05 -0.04 1.41 1.11 1x1nA1 PHE 51 H -0.45 0.27 -0.20 -0.55 8.34 7.41 1x1nA1 PHE 51 HA -0.41 0.12 0.50 -0.75 4.62 4.07 1x1nA1 PHE 51 HB2 -0.32 0.05 0.10 -0.04 3.15 2.94 1x1nA1 PHE 51 HB3 -0.79 0.01 0.03 -0.04 3.06 2.28 1x1nA1 PHE 51 HD2 -0.78 -0.03 -0.08 -0.04 7.28 6.36 1x1nA1 PHE 51 HE2 -0.14 0.03 -0.13 -0.04 7.38 7.10 1x1nA1 PHE 51 HZ -0.12 0.01 -0.08 -0.04 7.32 7.09 1x1nA1 LYS 52 H -0.09 0.42 -0.03 -0.55 8.42 8.17 1x1nA1 LYS 52 HA -0.00 0.05 0.47 -0.75 4.32 4.09 1x1nA1 LYS 52 HB2 0.08 0.06 0.17 -0.04 1.87 2.14 1x1nA1 LYS 52 HB3 0.18 -0.12 0.04 -0.04 1.79 1.85 1x1nA1 LYS 52 HG2 0.05 -0.01 0.03 -0.04 1.46 1.49 1x1nA1 LYS 52 HG3 0.02 0.17 0.08 -0.04 1.46 1.69 1x1nA1 LYS 52 HD2 0.05 -0.03 -0.13 -0.04 1.69 1.54 1x1nA1 LYS 52 HD3 0.09 -0.09 -0.00 -0.04 1.68 1.64 1x1nA1 LYS 52 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1x1nA1 LYS 52 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 1x1nA1 PHE 53 H -0.48 0.70 -0.14 -0.55 8.34 7.87 1x1nA1 PHE 53 HA -1.49 -0.05 0.48 -0.75 4.62 2.81 1x1nA1 PHE 53 HB2 -1.22 -0.04 0.11 -0.04 3.15 1.97 1x1nA1 PHE 53 HB3 -0.86 0.17 0.18 -0.04 3.06 2.51 1x1nA1 PHE 53 HD2 -0.90 0.00 -0.02 -0.04 7.28 6.33 1x1nA1 PHE 53 HE2 -1.12 0.00 -0.06 -0.04 7.38 6.17 1x1nA1 PHE 53 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.24 1x1nA1 LEU 54 H -0.34 0.48 -0.15 -0.55 8.37 7.82 1x1nA1 LEU 54 HA -0.53 0.03 0.40 -0.75 4.35 3.50 1x1nA1 LEU 54 HB2 0.09 0.03 0.12 -0.04 1.64 1.84 1x1nA1 LEU 54 HB3 0.02 0.05 -0.01 -0.04 1.64 1.66 1x1nA1 LEU 54 HG -0.36 0.08 0.08 -0.04 1.64 1.39 1x1nA1 LEU 54 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.79 1x1nA1 LEU 54 HD23 -0.17 -0.01 -0.05 -0.04 0.89 0.62 1x1nA1 ASP 55 H -0.02 0.50 -0.17 -0.55 8.40 8.16 1x1nA1 ASP 55 HA 0.02 0.08 0.49 -0.75 4.63 4.47 1x1nA1 ASP 55 HB2 0.05 0.08 0.16 -0.04 2.71 2.96 1x1nA1 ASP 55 HB3 0.06 -0.06 -0.01 -0.04 2.70 2.65 1x1nA1 TRP 56 H 0.02 0.47 -0.18 -0.55 7.97 7.73 1x1nA1 TRP 56 HA -0.04 -0.01 0.45 -0.75 4.62 4.28 1x1nA1 TRP 56 HB2 0.01 -0.06 0.10 -0.04 3.23 3.24 1x1nA1 TRP 56 HB3 -0.28 0.13 0.19 -0.04 3.23 3.23 1x1nA1 TRP 56 HD1 0.11 0.02 -0.03 -0.04 7.22 7.28 1x1nA1 TRP 56 HE1 0.10 0.25 0.08 -0.04 10.20 10.58 1x1nA1 TRP 56 HE3 -0.21 0.13 -0.16 -0.04 7.59 7.30 1x1nA1 TRP 56 HZ2 0.11 -0.05 -0.21 -0.04 7.44 7.24 1x1nA1 TRP 56 HZ3 0.16 -0.00 -0.07 -0.04 7.13 7.18 1x1nA1 TRP 56 HH2 0.14 -0.02 -0.08 -0.04 7.19 7.19 1x1nA1 LEU 57 H -0.25 0.63 -0.05 -0.55 8.37 8.16 1x1nA1 LEU 57 HA -0.45 -0.06 0.43 -0.75 4.35 3.51 1x1nA1 LEU 57 HB2 -0.46 0.07 0.17 -0.04 1.64 1.38 1x1nA1 LEU 57 HB3 -0.21 0.16 -0.10 -0.04 1.64 1.45 1x1nA1 LEU 57 HG -1.07 -0.04 -0.01 -0.04 1.64 0.47 1x1nA1 LEU 57 HD13 -0.22 -0.00 -0.10 -0.04 0.93 0.57 1x1nA1 LEU 57 HD23 0.10 -0.03 0.03 -0.04 0.89 0.95 1x1nA1 HIS 58 H -0.09 0.49 -0.18 -0.55 8.41 8.08 1x1nA1 HIS 58 HA -0.16 0.22 0.46 -0.75 4.63 4.40 1x1nA1 HIS 58 HB2 -0.13 0.07 0.16 -0.04 3.26 3.33 1x1nA1 HIS 58 HB3 -0.12 -0.00 0.20 -0.04 3.20 3.24 1x1nA1 HIS 58 HD2 -0.09 -0.07 -0.14 -0.04 6.97 6.63 1x1nA1 HIS 58 HE1 -0.07 -0.02 0.01 -0.04 7.75 7.62 1x1nA1 LEU 59 H -0.14 0.52 -0.09 -0.55 8.37 8.11 1x1nA1 LEU 59 HA -0.18 0.01 0.47 -0.75 4.35 3.90 1x1nA1 LEU 59 HB2 -0.07 0.00 0.14 -0.04 1.64 1.67 1x1nA1 LEU 59 HB3 -0.34 0.11 0.19 -0.04 1.64 1.56 1x1nA1 LEU 59 HG -0.19 -0.01 -0.16 -0.04 1.64 1.24 1x1nA1 LEU 59 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.88 1x1nA1 LEU 59 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.81 1x1nA1 ALA 60 H -0.62 0.48 -0.23 -0.55 8.40 7.48 1x1nA1 ALA 60 HA -0.38 0.11 0.60 -0.75 4.34 3.92 1x1nA1 ALA 60 HB3 -0.89 -0.04 0.15 -0.04 1.41 0.58 1x1nA1 GLY 61 H -0.32 0.38 -0.45 -0.55 8.43 7.50 1x1nA1 GLY 61 HA2 -0.23 0.09 0.30 -0.51 4.01 3.66 1x1nA1 GLY 61 HA3 -0.16 -0.02 0.50 -0.51 4.01 3.82 1x1nA1 CYS 62 H -0.21 0.22 -0.16 -0.55 8.50 7.80 1x1nA1 CYS 62 HA -0.04 0.07 0.58 -0.75 4.58 4.43 1x1nA1 CYS 62 HB2 -0.10 -0.03 0.09 -0.04 2.97 2.89 1x1nA1 CYS 62 HB3 0.03 -0.01 0.10 -0.04 2.97 3.04 1x1nA1 SER 63 H 0.01 0.37 0.43 -0.55 8.46 8.72 1x1nA1 SER 63 HA 0.02 0.27 0.93 -0.75 4.49 4.95 1x1nA1 SER 63 HB2 0.02 0.01 0.33 -0.04 3.95 4.27 1x1nA1 SER 63 HB3 -0.01 0.10 0.11 -0.04 3.93 4.10 1x1nA1 LEU 64 H 0.09 0.26 0.22 -0.55 8.37 8.39 1x1nA1 LEU 64 HA 0.17 0.32 0.84 -0.75 4.35 4.92 1x1nA1 LEU 64 HB2 0.08 0.09 -0.32 -0.04 1.64 1.44 1x1nA1 LEU 64 HB3 0.11 -0.13 -0.18 -0.04 1.64 1.40 1x1nA1 LEU 64 HG 0.13 0.04 -0.15 -0.04 1.64 1.63 1x1nA1 LEU 64 HD13 0.05 0.01 -0.21 -0.04 0.93 0.74 1x1nA1 LEU 64 HD23 0.14 -0.05 -0.41 -0.04 0.89 0.53 1x1nA1 TRP 65 H 0.36 0.69 0.33 -0.55 7.97 8.79 1x1nA1 TRP 65 HA 0.25 0.12 0.89 -0.75 4.62 5.13 1x1nA1 TRP 65 HB2 0.23 0.03 -0.03 -0.04 3.23 3.42 1x1nA1 TRP 65 HB3 0.22 0.03 0.13 -0.04 3.23 3.57 1x1nA1 TRP 65 HD1 0.39 0.16 0.15 -0.04 7.22 7.88 1x1nA1 TRP 65 HE1 0.09 0.37 0.10 -0.04 10.20 10.73 1x1nA1 TRP 65 HE3 0.18 0.05 -0.08 -0.04 7.59 7.70 1x1nA1 TRP 65 HZ2 0.04 -0.05 -0.05 -0.04 7.44 7.34 1x1nA1 TRP 65 HZ3 -0.07 0.00 -0.07 -0.04 7.13 6.96 1x1nA1 TRP 65 HH2 0.37 -0.06 -0.02 -0.04 7.19 7.44 1x1nA1 GLN 66 H 0.46 0.57 0.24 -0.55 8.47 9.19 1x1nA1 GLN 66 HA -0.02 0.36 1.19 -0.75 4.36 5.13 1x1nA1 GLN 66 HB2 0.17 -0.01 -0.11 -0.04 2.15 2.15 1x1nA1 GLN 66 HB3 0.23 -0.17 -0.01 -0.04 2.02 2.03 1x1nA1 GLN 66 HG2 0.09 -0.03 -0.27 -0.04 2.40 2.14 1x1nA1 GLN 66 HG3 0.03 0.26 0.00 -0.04 2.39 2.64 1x1nA1 GLN 66 HE21 0.23 -0.09 -0.14 -0.04 6.97 6.93 1x1nA1 GLN 66 HE22 0.11 0.10 -0.16 -0.04 7.69 7.70 1x1nA1 VAL 67 H -0.23 0.71 0.33 -0.55 8.24 8.50 1x1nA1 VAL 67 HA 0.00 0.03 0.76 -0.75 4.13 4.17 1x1nA1 VAL 67 HB -0.09 -0.05 0.16 -0.04 2.12 2.11 1x1nA1 VAL 67 HG13 -0.86 0.04 -0.10 -0.04 0.97 0.00 1x1nA1 VAL 67 HG23 -0.26 0.05 -0.06 -0.04 0.95 0.64 1x1nA1 LEU 68 H 0.30 0.02 0.11 -0.55 8.37 8.26 1x1nA1 LEU 68 HA -0.22 0.09 0.61 -0.75 4.35 4.08 1x1nA1 LEU 68 HB2 -1.01 0.10 0.06 -0.04 1.64 0.75 1x1nA1 LEU 68 HB3 -0.62 0.00 0.11 -0.04 1.64 1.10 1x1nA1 LEU 68 HG -0.13 -0.09 0.03 -0.04 1.64 1.41 1x1nA1 LEU 68 HD13 -0.15 0.00 0.02 -0.04 0.93 0.76 1x1nA1 LEU 68 HD23 -0.25 -0.00 -0.14 -0.04 0.89 0.46 1x1nA1 PRO 69 HA -0.21 0.10 0.55 -0.51 4.44 4.37 1x1nA1 PRO 69 HB2 -0.48 0.13 0.11 -0.04 2.28 2.00 1x1nA1 PRO 69 HB3 -0.29 0.08 0.19 -0.04 2.02 1.96 1x1nA1 PRO 69 HG2 -0.88 0.01 -0.07 -0.04 2.03 1.05 1x1nA1 PRO 69 HG3 -0.33 0.13 -0.16 -0.04 2.03 1.64 1x1nA1 PRO 69 HD2 -1.22 -0.00 0.07 -0.04 3.68 2.49 1x1nA1 PRO 69 HD3 -0.55 0.03 0.09 -0.04 3.65 3.19 1x1nA1 LEU 70 H -0.11 0.18 0.21 -0.55 8.37 8.10 1x1nA1 LEU 70 HA -0.10 0.15 0.69 -0.75 4.35 4.34 1x1nA1 LEU 70 HB2 -0.28 0.07 0.09 -0.04 1.64 1.48 1x1nA1 LEU 70 HB3 -0.19 -0.10 0.20 -0.04 1.64 1.50 1x1nA1 LEU 70 HG -0.11 0.05 0.04 -0.04 1.64 1.57 1x1nA1 LEU 70 HD13 -1.28 0.01 0.01 -0.04 0.93 -0.38 1x1nA1 LEU 70 HD23 -0.24 -0.00 -0.02 -0.04 0.89 0.59 1x1nA1 VAL 71 H -0.24 0.03 -0.32 -0.55 8.24 7.16 1x1nA1 VAL 71 HA -0.30 0.36 0.24 -0.75 4.13 3.68 1x1nA1 VAL 71 HB -0.19 0.06 0.05 -0.04 2.12 1.99 1x1nA1 VAL 71 HG13 -0.25 -0.02 -0.05 -0.04 0.97 0.61 1x1nA1 VAL 71 HG23 -0.23 -0.04 -0.17 -0.04 0.95 0.46 1x1nA1 PRO 72 HA -0.10 0.06 0.48 -0.51 4.44 4.37 1x1nA1 PRO 72 HB2 -0.02 -0.06 0.01 -0.04 2.28 2.16 1x1nA1 PRO 72 HB3 -0.04 -0.00 0.05 -0.04 2.02 1.98 1x1nA1 PRO 72 HG2 -0.02 -0.03 -0.08 -0.04 2.03 1.86 1x1nA1 PRO 72 HG3 -0.15 0.21 -0.27 -0.04 2.03 1.78 1x1nA1 PRO 72 HD2 -0.13 0.00 0.06 -0.04 3.68 3.57 1x1nA1 PRO 72 HD3 -0.23 0.35 -0.33 -0.04 3.65 3.40 1x1nA1 PRO 73 HA -0.17 0.10 0.33 -0.51 4.44 4.19 1x1nA1 PRO 73 HB2 -0.16 -0.09 -0.18 -0.04 2.28 1.81 1x1nA1 PRO 73 HB3 -0.28 0.10 -0.50 -0.04 2.02 1.30 1x1nA1 PRO 73 HG2 -0.13 -0.01 -0.06 -0.04 2.03 1.79 1x1nA1 PRO 73 HG3 -0.21 0.15 -0.22 -0.04 2.03 1.71 1x1nA1 PRO 73 HD2 -0.05 -0.03 0.14 -0.04 3.68 3.70 1x1nA1 PRO 73 HD3 -0.09 0.21 0.23 -0.04 3.65 3.97 1x1nA1 GLY 74 H -0.09 0.50 0.05 -0.55 8.43 8.34 1x1nA1 GLY 74 HA2 0.02 -0.00 0.50 -0.51 4.01 4.01 1x1nA1 GLY 74 HA3 -0.01 0.10 0.31 -0.51 4.01 3.90 1x1nA1 LYS 75 H 0.05 0.18 0.14 -0.55 8.42 8.23 1x1nA1 LYS 75 HA 0.02 0.14 0.72 -0.75 4.32 4.44 1x1nA1 LYS 75 HB2 0.06 0.01 0.15 -0.04 1.87 2.05 1x1nA1 LYS 75 HB3 0.05 0.02 0.07 -0.04 1.79 1.89 1x1nA1 LYS 75 HG2 0.05 0.06 0.01 -0.04 1.46 1.54 1x1nA1 LYS 75 HG3 0.07 0.02 0.00 -0.04 1.46 1.51 1x1nA1 LYS 75 HD2 0.07 -0.01 -0.00 -0.04 1.69 1.71 1x1nA1 LYS 75 HD3 0.07 -0.00 -0.02 -0.04 1.68 1.68 1x1nA1 LYS 75 HE2 0.07 0.04 -0.02 -0.04 2.99 3.04 1x1nA1 LYS 75 HE3 0.09 0.02 -0.02 -0.04 2.99 3.03 1x1nA1 ARG 76 H 0.04 0.09 -0.14 -0.55 8.46 7.90 1x1nA1 ARG 76 HA 0.05 0.24 0.55 -0.75 4.34 4.43 1x1nA1 ARG 76 HB2 0.07 -0.01 0.16 -0.04 1.90 2.07 1x1nA1 ARG 76 HB3 0.04 0.05 0.19 -0.04 1.80 2.05 1x1nA1 ARG 76 HG2 0.08 -0.14 -0.08 -0.04 1.67 1.50 1x1nA1 ARG 76 HG3 0.09 0.09 0.01 -0.04 1.67 1.82 1x1nA1 ARG 76 HD2 0.05 0.04 -0.04 -0.04 3.22 3.23 1x1nA1 ARG 76 HD3 0.05 0.05 -0.05 -0.04 3.22 3.23 1x1nA1 GLY 77 H 0.04 0.41 -0.25 -0.55 8.43 8.08 1x1nA1 GLY 77 HA2 0.03 0.10 0.28 -0.51 4.01 3.92 1x1nA1 GLY 77 HA3 0.02 0.04 0.52 -0.51 4.01 4.07 1x1nA1 ASN 78 H -0.01 0.22 0.06 -0.55 8.53 8.24 1x1nA1 ASN 78 HA 0.02 0.18 0.82 -0.75 4.76 5.03 1x1nA1 ASN 78 HB2 -0.49 0.10 0.28 -0.04 2.88 2.73 1x1nA1 ASN 78 HB3 -0.04 0.02 0.12 -0.04 2.79 2.85 1x1nA1 ASN 78 HD21 0.03 0.02 -0.01 -0.04 7.03 7.04 1x1nA1 ASN 78 HD22 0.11 -0.00 -0.00 -0.04 7.74 7.80 1x1nA1 GLU 79 H -0.01 0.06 -0.28 -0.55 8.60 7.83 1x1nA1 GLU 79 HA 0.01 0.26 0.73 -0.75 4.29 4.54 1x1nA1 GLU 79 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.14 1x1nA1 GLU 79 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.94 1x1nA1 GLU 79 HG2 -0.04 0.16 -0.35 -0.04 2.34 2.08 1x1nA1 GLU 79 HG3 -0.04 0.06 -0.01 -0.04 2.34 2.31 1x1nA1 ASP 80 H 0.02 0.07 -0.68 -0.55 8.40 7.26 1x1nA1 ASP 80 HA -0.02 0.00 0.19 -0.75 4.63 4.04 1x1nA1 ASP 80 HB2 0.14 0.04 0.08 -0.04 2.71 2.92 1x1nA1 ASP 80 HB3 0.15 -0.03 -0.04 -0.04 2.70 2.74 1x1nA1 GLY 81 H -0.24 0.20 0.06 -0.55 8.43 7.90 1x1nA1 GLY 81 HA2 -0.63 -0.01 0.27 -0.51 4.01 3.13 1x1nA1 GLY 81 HA3 -1.63 0.07 0.30 -0.51 4.01 2.24 1x1nA1 SER 82 H -0.28 0.70 -0.19 -0.55 8.46 8.14 1x1nA1 SER 82 HA -1.86 0.11 0.34 -0.75 4.49 2.33 1x1nA1 SER 82 HB2 -0.04 0.12 -0.00 -0.04 3.95 3.98 1x1nA1 SER 82 HB3 -0.21 -0.01 0.13 -0.04 3.93 3.80 1x1nA1 PRO 83 HA -0.49 0.18 0.46 -0.51 4.44 4.08 1x1nA1 PRO 83 HB2 -1.21 -0.10 -0.01 -0.04 2.28 0.92 1x1nA1 PRO 83 HB3 -0.67 0.35 0.12 -0.04 2.02 1.79 1x1nA1 PRO 83 HG2 -0.90 -0.09 0.09 -0.04 2.03 1.09 1x1nA1 PRO 83 HG3 -0.59 0.13 0.11 -0.04 2.03 1.64 1x1nA1 PRO 83 HD2 -2.36 -0.04 0.19 -0.04 3.68 1.43 1x1nA1 PRO 83 HD3 -1.21 0.43 0.33 -0.04 3.65 3.15 1x1nA1 TYR 84 H -0.51 0.04 -0.43 -0.55 8.29 6.85 1x1nA1 TYR 84 HA -0.22 0.23 0.75 -0.75 4.56 4.56 1x1nA1 TYR 84 HB2 -0.19 0.01 -0.03 -0.04 3.06 2.80 1x1nA1 TYR 84 HB3 -0.16 -0.00 0.08 -0.04 2.98 2.86 1x1nA1 TYR 84 HD2 -0.40 0.01 -0.05 -0.04 7.15 6.67 1x1nA1 TYR 84 HE2 -0.24 -0.02 -0.10 -0.04 6.85 6.45 1x1nA1 SER 85 H -0.22 0.31 -0.36 -0.55 8.46 7.64 1x1nA1 SER 85 HA -0.05 0.20 0.77 -0.75 4.49 4.66 1x1nA1 SER 85 HB2 -0.09 0.03 0.13 -0.04 3.95 3.98 1x1nA1 SER 85 HB3 -0.04 -0.03 0.14 -0.04 3.93 3.97 1x1nA1 GLY 86 H -0.12 0.17 -0.37 -0.55 8.43 7.57 1x1nA1 GLY 86 HA2 -0.13 0.16 0.24 -0.51 4.01 3.77 1x1nA1 GLY 86 HA3 -0.13 0.08 0.17 -0.51 4.01 3.62 1x1nA1 GLN 87 H -0.05 0.75 0.16 -0.55 8.47 8.79 1x1nA1 GLN 87 HA 0.02 0.14 0.63 -0.75 4.36 4.39 1x1nA1 GLN 87 HB2 0.05 -0.02 -0.03 -0.04 2.15 2.11 1x1nA1 GLN 87 HB3 0.11 -0.03 0.10 -0.04 2.02 2.16 1x1nA1 GLN 87 HG2 0.07 -0.10 -0.07 -0.04 2.40 2.25 1x1nA1 GLN 87 HG3 0.00 0.13 -0.53 -0.04 2.39 1.94 1x1nA1 GLN 87 HE21 0.05 -0.11 -0.06 -0.04 6.97 6.80 1x1nA1 GLN 87 HE22 0.01 0.88 -0.19 -0.04 7.69 8.36 1x1nA1 ASP 88 H -0.08 0.37 -0.12 -0.55 8.40 8.03 1x1nA1 ASP 88 HA -0.09 -0.01 0.60 -0.75 4.63 4.38 1x1nA1 ASP 88 HB2 0.04 0.14 -0.21 -0.04 2.71 2.64 1x1nA1 ASP 88 HB3 -0.04 0.04 -0.05 -0.04 2.70 2.61 1x1nA1 ALA 89 H -0.10 0.08 0.12 -0.55 8.40 7.95 1x1nA1 ALA 89 HA -0.16 0.18 0.54 -0.75 4.34 4.14 1x1nA1 ALA 89 HB3 -0.15 0.02 0.03 -0.04 1.41 1.26 1x1nA1 ASN 90 H -0.29 -0.18 -0.12 -0.55 8.53 7.40 1x1nA1 ASN 90 HA -0.69 0.31 0.68 -0.75 4.76 4.31 1x1nA1 ASN 90 HB2 -0.68 -0.10 -0.02 -0.04 2.88 2.04 1x1nA1 ASN 90 HB3 -2.43 0.07 -0.06 -0.04 2.79 0.33 1x1nA1 ASN 90 HD21 -0.38 0.07 -0.10 -0.04 7.03 6.58 1x1nA1 ASN 90 HD22 -0.17 -0.10 -0.03 -0.04 7.74 7.39 1x1nA1 CYS 91 H -0.25 -0.17 -0.07 -0.55 8.50 7.46 1x1nA1 CYS 91 HA -0.16 0.08 0.36 -0.75 4.58 4.11 1x1nA1 CYS 91 HB2 -0.04 -0.07 -0.03 -0.04 2.97 2.79 1x1nA1 CYS 91 HB3 -0.08 0.14 0.00 -0.04 2.97 3.00 1x1nA1 GLY 92 H -0.42 0.07 0.12 -0.55 8.43 7.66 1x1nA1 GLY 92 HA2 -0.94 0.29 0.66 -0.51 4.01 3.52 1x1nA1 GLY 92 HA3 -2.52 0.01 0.23 -0.51 4.01 1.23 1x1nA1 ASN 93 H -0.47 0.81 0.18 -0.55 8.53 8.50 1x1nA1 ASN 93 HA -0.16 -0.04 0.45 -0.75 4.76 4.26 1x1nA1 ASN 93 HB2 -0.13 0.36 -0.27 -0.04 2.88 2.80 1x1nA1 ASN 93 HB3 -0.05 -0.02 0.12 -0.04 2.79 2.80 1x1nA1 ASN 93 HD21 0.07 -0.01 -0.04 -0.04 7.03 7.00 1x1nA1 ASN 93 HD22 0.02 0.11 -0.04 -0.04 7.74 7.79 1x1nA1 THR 94 H -0.09 0.20 0.19 -0.55 8.28 8.02 1x1nA1 THR 94 HA 0.06 0.10 0.33 -0.75 4.39 4.14 1x1nA1 THR 94 HB -0.02 0.00 0.06 -0.04 4.32 4.32 1x1nA1 THR 94 HG23 -0.13 0.05 -0.01 -0.04 1.22 1.08 1x1nA1 LEU 95 H 0.02 0.06 -0.31 -0.55 8.37 7.60 1x1nA1 LEU 95 HA 0.04 0.10 0.46 -0.75 4.35 4.20 1x1nA1 LEU 95 HB2 0.07 0.01 -0.03 -0.04 1.64 1.65 1x1nA1 LEU 95 HB3 0.07 0.08 -0.00 -0.04 1.64 1.75 1x1nA1 LEU 95 HG 0.05 -0.08 -0.02 -0.04 1.64 1.55 1x1nA1 LEU 95 HD13 0.12 0.01 -0.04 -0.04 0.93 0.98 1x1nA1 LEU 95 HD23 0.05 0.00 -0.09 -0.04 0.89 0.81 1x1nA1 LEU 96 H 0.10 0.40 -0.43 -0.55 8.37 7.89 1x1nA1 LEU 96 HA 0.10 0.26 0.58 -0.75 4.35 4.53 1x1nA1 LEU 96 HB2 0.27 0.20 0.04 -0.04 1.64 2.12 1x1nA1 LEU 96 HB3 0.16 -0.12 0.04 -0.04 1.64 1.68 1x1nA1 LEU 96 HG 0.06 -0.06 -0.06 -0.04 1.64 1.55 1x1nA1 LEU 96 HD13 0.03 0.01 0.03 -0.04 0.93 0.95 1x1nA1 LEU 96 HD23 -0.00 0.02 -0.17 -0.04 0.89 0.70 1x1nA1 ILE 97 H 0.10 0.42 -0.44 -0.55 8.25 7.77 1x1nA1 ILE 97 HA 0.05 -0.03 0.45 -0.75 4.18 3.91 1x1nA1 ILE 97 HB 0.04 0.18 0.09 -0.04 1.89 2.16 1x1nA1 ILE 97 HG12 0.08 -0.01 -0.14 -0.04 1.49 1.38 1x1nA1 ILE 97 HG13 0.18 -0.02 -0.00 -0.04 1.21 1.33 1x1nA1 ILE 97 HG23 0.01 -0.02 -0.23 -0.04 0.93 0.64 1x1nA1 ILE 97 HD13 0.05 0.01 0.02 -0.04 0.88 0.92 1x1nA1 SER 98 H 0.04 0.14 0.12 -0.55 8.46 8.22 1x1nA1 SER 98 HA 0.06 0.15 0.52 -0.75 4.49 4.46 1x1nA1 SER 98 HB2 0.08 -0.01 -0.08 -0.04 3.95 3.90 1x1nA1 SER 98 HB3 0.05 0.10 0.06 -0.04 3.93 4.10 1x1nA1 LEU 99 H -0.06 0.28 0.17 -0.55 8.37 8.22 1x1nA1 LEU 99 HA -0.09 0.13 0.43 -0.75 4.35 4.06 1x1nA1 LEU 99 HB2 -0.56 -0.03 0.11 -0.04 1.64 1.11 1x1nA1 LEU 99 HB3 -0.30 0.04 0.01 -0.04 1.64 1.35 1x1nA1 LEU 99 HG -0.19 0.07 0.09 -0.04 1.64 1.56 1x1nA1 LEU 99 HD13 -0.50 0.02 0.03 -0.04 0.93 0.44 1x1nA1 LEU 99 HD23 -0.10 0.01 -0.07 -0.04 0.89 0.68 1x1nA1 GLU 100 H 0.02 0.09 -0.08 -0.55 8.60 8.09 1x1nA1 GLU 100 HA 0.01 0.13 0.39 -0.75 4.29 4.07 1x1nA1 GLU 100 HB2 0.08 -0.07 0.10 -0.04 2.09 2.16 1x1nA1 GLU 100 HB3 0.06 0.06 0.03 -0.04 1.99 2.10 1x1nA1 GLU 100 HG2 0.15 0.08 0.03 -0.04 2.34 2.55 1x1nA1 GLU 100 HG3 0.24 -0.04 0.05 -0.04 2.34 2.55 1x1nA1 GLU 101 H 0.03 0.05 -0.25 -0.55 8.60 7.88 1x1nA1 GLU 101 HA 0.01 0.08 0.45 -0.75 4.29 4.07 1x1nA1 GLU 101 HB2 0.02 0.09 0.04 -0.04 2.09 2.20 1x1nA1 GLU 101 HB3 0.02 0.07 0.02 -0.04 1.99 2.06 1x1nA1 GLU 101 HG2 0.07 -0.21 0.05 -0.04 2.34 2.22 1x1nA1 GLU 101 HG3 0.10 0.17 0.02 -0.04 2.34 2.58 1x1nA1 LEU 102 H -0.01 0.36 -0.34 -0.55 8.37 7.83 1x1nA1 LEU 102 HA -0.00 0.05 0.47 -0.75 4.35 4.11 1x1nA1 LEU 102 HB2 -0.03 0.17 0.08 -0.04 1.64 1.82 1x1nA1 LEU 102 HB3 -0.02 -0.07 -0.10 -0.04 1.64 1.42 1x1nA1 LEU 102 HG -0.01 0.18 -0.03 -0.04 1.64 1.73 1x1nA1 LEU 102 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1x1nA1 LEU 102 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 1x1nA1 VAL 103 H -0.02 0.42 -0.19 -0.55 8.24 7.91 1x1nA1 VAL 103 HA -0.01 0.26 0.59 -0.75 4.13 4.21 1x1nA1 VAL 103 HB -0.00 0.10 0.14 -0.04 2.12 2.32 1x1nA1 VAL 103 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 1x1nA1 VAL 103 HG23 -0.02 0.05 -0.23 -0.04 0.95 0.71 1x1nA1 ASP 104 H -0.00 0.49 -0.05 -0.55 8.40 8.29 1x1nA1 ASP 104 HA -0.01 0.01 0.42 -0.75 4.63 4.29 1x1nA1 ASP 104 HB2 -0.01 0.16 0.18 -0.04 2.71 3.00 1x1nA1 ASP 104 HB3 -0.02 -0.02 0.01 -0.04 2.70 2.63 1x1nA1 ASP 105 H -0.00 0.31 -0.37 -0.55 8.40 7.79 1x1nA1 ASP 105 HA 0.00 0.06 0.53 -0.75 4.63 4.47 1x1nA1 ASP 105 HB2 0.01 0.03 0.14 -0.04 2.71 2.84 1x1nA1 ASP 105 HB3 0.02 -0.06 0.06 -0.04 2.70 2.68 1x1nA1 GLY 106 H -0.00 0.47 -0.42 -0.55 8.43 7.94 1x1nA1 GLY 106 HA2 -0.00 0.05 0.32 -0.51 4.01 3.88 1x1nA1 GLY 106 HA3 0.00 0.05 0.62 -0.51 4.01 4.17 1x1nA1 LEU 107 H 0.00 0.34 -0.08 -0.55 8.37 8.09 1x1nA1 LEU 107 HA 0.01 0.14 0.64 -0.75 4.35 4.38 1x1nA1 LEU 107 HB2 0.01 -0.03 0.02 -0.04 1.64 1.60 1x1nA1 LEU 107 HB3 0.01 0.01 0.10 -0.04 1.64 1.71 1x1nA1 LEU 107 HG 0.02 0.02 -0.19 -0.04 1.64 1.45 1x1nA1 LEU 107 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.87 1x1nA1 LEU 107 HD23 0.02 0.01 -0.15 -0.04 0.89 0.73 1x1nA1 LEU 108 H -0.01 0.31 -0.15 -0.55 8.37 7.98 1x1nA1 LEU 108 HA -0.01 0.18 0.60 -0.75 4.35 4.36 1x1nA1 LEU 108 HB2 -0.03 -0.08 -0.24 -0.04 1.64 1.25 1x1nA1 LEU 108 HB3 -0.03 0.06 -0.12 -0.04 1.64 1.51 1x1nA1 LEU 108 HG -0.02 -0.04 -0.32 -0.04 1.64 1.21 1x1nA1 LEU 108 HD13 -0.06 0.00 -0.11 -0.04 0.93 0.72 1x1nA1 LEU 108 HD23 -0.02 0.09 0.06 -0.04 0.89 0.97 1x1nA1 LYS 109 H -0.01 0.17 0.05 -0.55 8.42 8.07 1x1nA1 LYS 109 HA -0.00 0.20 0.77 -0.75 4.32 4.53 1x1nA1 LYS 109 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.86 1x1nA1 LYS 109 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 1x1nA1 LYS 109 HG2 -0.00 0.08 -0.06 -0.04 1.46 1.43 1x1nA1 LYS 109 HG3 -0.00 0.04 -0.08 -0.04 1.46 1.37 1x1nA1 LYS 109 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.62 1x1nA1 LYS 109 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1x1nA1 LYS 109 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1x1nA1 LYS 109 HE3 -0.00 0.05 -0.05 -0.04 2.99 2.95 1x1nA1 MET 110 H -0.00 0.21 0.13 -0.55 8.47 8.26 1x1nA1 MET 110 HA 0.00 0.08 0.36 -0.75 4.52 4.21 1x1nA1 MET 110 HB2 0.01 0.03 0.13 -0.04 2.15 2.28 1x1nA1 MET 110 HB3 0.01 -0.01 0.09 -0.04 2.03 2.08 1x1nA1 MET 110 HG2 0.02 0.01 0.00 -0.04 2.63 2.61 1x1nA1 MET 110 HG3 0.02 0.05 -0.10 -0.04 2.56 2.49 1x1nA1 MET 110 HE3 0.08 0.02 -0.01 -0.04 2.10 2.14 1x1nA1 GLU 111 H 0.00 0.03 -0.24 -0.55 8.60 7.85 1x1nA1 GLU 111 HA 0.01 0.11 0.29 -0.75 4.29 3.95 1x1nA1 GLU 111 HB2 0.00 -0.04 -0.03 -0.04 2.09 1.99 1x1nA1 GLU 111 HB3 0.00 0.05 0.03 -0.04 1.99 2.03 1x1nA1 GLU 111 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 1x1nA1 GLU 111 HG3 0.01 0.04 0.01 -0.04 2.34 2.35 1x1nA1 GLU 112 H -0.01 0.29 -0.55 -0.55 8.60 7.78 1x1nA1 GLU 112 HA -0.00 0.10 0.56 -0.75 4.29 4.19 1x1nA1 GLU 112 HB2 -0.02 0.12 0.10 -0.04 2.09 2.24 1x1nA1 GLU 112 HB3 -0.02 -0.00 0.04 -0.04 1.99 1.97 1x1nA1 GLU 112 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.33 1x1nA1 GLU 112 HG3 -0.01 -0.11 -0.08 -0.04 2.34 2.10 1x1nA1 LEU 113 H -0.01 0.29 -0.19 -0.55 8.37 7.91 1x1nA1 LEU 113 HA -0.08 0.03 0.44 -0.75 4.35 3.98 1x1nA1 LEU 113 HB2 0.03 0.10 0.07 -0.04 1.64 1.80 1x1nA1 LEU 113 HB3 -0.09 0.01 0.02 -0.04 1.64 1.55 1x1nA1 LEU 113 HG -0.03 0.01 0.01 -0.04 1.64 1.59 1x1nA1 LEU 113 HD13 -0.18 -0.03 -0.15 -0.04 0.93 0.53 1x1nA1 LEU 113 HD23 -0.11 -0.03 -0.15 -0.04 0.89 0.56 1x1nA1 PRO 114 HA 0.04 0.07 0.38 -0.51 4.44 4.42 1x1nA1 PRO 114 HB2 0.09 0.20 0.02 -0.04 2.28 2.54 1x1nA1 PRO 114 HB3 0.04 0.00 0.10 -0.04 2.02 2.12 1x1nA1 PRO 114 HG2 0.24 0.02 -0.02 -0.04 2.03 2.23 1x1nA1 PRO 114 HG3 0.04 0.03 0.04 -0.04 2.03 2.09 1x1nA1 PRO 114 HD2 -0.16 -0.02 0.13 -0.04 3.68 3.59 1x1nA1 PRO 114 HD3 -0.09 0.12 0.20 -0.04 3.65 3.85 1x1nA1 GLU 115 H 0.04 0.04 0.14 -0.55 8.60 8.28 1x1nA1 GLU 115 HA 0.05 0.08 0.62 -0.75 4.29 4.28 1x1nA1 GLU 115 HB2 0.02 -0.03 0.09 -0.04 2.09 2.13 1x1nA1 GLU 115 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 1x1nA1 GLU 115 HG2 0.02 -0.01 0.08 -0.04 2.34 2.40 1x1nA1 GLU 115 HG3 0.02 -0.04 0.05 -0.04 2.34 2.32 1x1nA1 PRO 116 HA -0.07 0.20 0.49 -0.51 4.44 4.55 1x1nA1 PRO 116 HB2 -0.04 -0.04 0.05 -0.04 2.28 2.21 1x1nA1 PRO 116 HB3 -0.08 0.00 0.09 -0.04 2.02 1.99 1x1nA1 PRO 116 HG2 -0.04 -0.02 0.09 -0.04 2.03 2.02 1x1nA1 PRO 116 HG3 -0.07 0.02 0.11 -0.04 2.03 2.05 1x1nA1 PRO 116 HD2 0.00 0.03 0.20 -0.04 3.68 3.88 1x1nA1 PRO 116 HD3 0.02 0.17 0.22 -0.04 3.65 4.02 1x1nA1 LEU 117 H -0.04 0.61 0.32 -0.55 8.37 8.71 1x1nA1 LEU 117 HA -0.00 0.12 0.73 -0.75 4.35 4.45 1x1nA1 LEU 117 HB2 0.01 -0.08 -0.01 -0.04 1.64 1.51 1x1nA1 LEU 117 HB3 0.00 -0.01 0.06 -0.04 1.64 1.66 1x1nA1 LEU 117 HG 0.07 0.14 0.01 -0.04 1.64 1.81 1x1nA1 LEU 117 HD13 0.07 -0.05 -0.14 -0.04 0.93 0.77 1x1nA1 LEU 117 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1x1nA1 PRO 118 HA -0.03 -0.03 0.46 -0.51 4.44 4.34 1x1nA1 PRO 118 HB2 -0.02 0.05 0.07 -0.04 2.28 2.34 1x1nA1 PRO 118 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.03 1x1nA1 PRO 118 HG2 -0.00 0.02 0.10 -0.04 2.03 2.11 1x1nA1 PRO 118 HG3 -0.01 0.04 0.11 -0.04 2.03 2.12 1x1nA1 PRO 118 HD2 -0.00 0.09 0.22 -0.04 3.68 3.94 1x1nA1 PRO 118 HD3 -0.00 0.19 0.21 -0.04 3.65 4.01 1x1nA1 THR 119 H -0.04 0.01 0.20 -0.55 8.28 7.91 1x1nA1 THR 119 HA -0.07 0.28 0.38 -0.75 4.39 4.22 1x1nA1 THR 119 HB -0.08 0.00 0.09 -0.04 4.32 4.28 1x1nA1 THR 119 HG23 -0.08 0.06 -0.01 -0.04 1.22 1.16 1x1nA1 ASP 120 H -0.04 0.01 -0.00 -0.55 8.40 7.82 1x1nA1 ASP 120 HA -0.06 0.02 0.25 -0.75 4.63 4.09 1x1nA1 ASP 120 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.72 1x1nA1 ASP 120 HB3 0.01 0.05 -0.03 -0.04 2.70 2.69 1x1nA1 ARG 121 H -0.05 0.18 -0.22 -0.55 8.46 7.82 1x1nA1 ARG 121 HA -0.05 0.30 0.81 -0.75 4.34 4.64 1x1nA1 ARG 121 HB2 0.03 -0.06 -0.39 -0.04 1.90 1.43 1x1nA1 ARG 121 HB3 0.01 -0.11 -0.15 -0.04 1.80 1.51 1x1nA1 ARG 121 HG2 0.04 0.14 -0.17 -0.04 1.67 1.63 1x1nA1 ARG 121 HG3 0.07 0.15 -0.14 -0.04 1.67 1.71 1x1nA1 ARG 121 HD2 0.06 -0.09 -0.10 -0.04 3.22 3.05 1x1nA1 ARG 121 HD3 0.09 -0.01 -0.09 -0.04 3.22 3.17 1x1nA1 VAL 122 H -0.06 0.64 0.19 -0.55 8.24 8.47 1x1nA1 VAL 122 HA -0.17 0.32 0.70 -0.75 4.13 4.23 1x1nA1 VAL 122 HB -0.40 -0.07 0.14 -0.04 2.12 1.75 1x1nA1 VAL 122 HG13 -0.77 -0.01 -0.11 -0.04 0.97 0.04 1x1nA1 VAL 122 HG23 -0.09 0.05 0.04 -0.04 0.95 0.91 1x1nA1 ASN 123 H -0.13 0.31 0.18 -0.55 8.53 8.35 1x1nA1 ASN 123 HA -0.01 0.14 0.88 -0.75 4.76 5.01 1x1nA1 ASN 123 HB2 -0.01 0.13 0.07 -0.04 2.88 3.02 1x1nA1 ASN 123 HB3 -0.02 -0.01 0.24 -0.04 2.79 2.96 1x1nA1 ASN 123 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 1x1nA1 ASN 123 HD22 0.01 0.07 0.02 -0.04 7.74 7.80 1x1nA1 TYR 124 H 0.11 0.31 -0.01 -0.55 8.29 8.15 1x1nA1 TYR 124 HA 0.07 0.09 0.39 -0.75 4.56 4.36 1x1nA1 TYR 124 HB2 0.11 0.02 -0.00 -0.04 3.06 3.14 1x1nA1 TYR 124 HB3 0.08 -0.02 0.00 -0.04 2.98 3.00 1x1nA1 TYR 124 HD2 0.11 -0.04 -0.07 -0.04 7.15 7.11 1x1nA1 TYR 124 HE2 0.15 0.03 -0.21 -0.04 6.85 6.78 1x1nA1 SER 125 H 0.13 0.06 -0.26 -0.55 8.46 7.84 1x1nA1 SER 125 HA 0.11 0.17 0.58 -0.75 4.49 4.60 1x1nA1 SER 125 HB2 0.08 0.06 0.10 -0.04 3.95 4.15 1x1nA1 SER 125 HB3 0.11 -0.01 0.08 -0.04 3.93 4.07 1x1nA1 THR 126 H 0.05 0.21 -0.26 -0.55 8.28 7.74 1x1nA1 THR 126 HA 0.04 0.24 1.00 -0.75 4.39 4.92 1x1nA1 THR 126 HB 0.03 0.02 0.06 -0.04 4.32 4.39 1x1nA1 THR 126 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 1x1nA1 ILE 127 H 0.04 0.34 0.11 -0.55 8.25 8.18 1x1nA1 ILE 127 HA 0.02 0.10 0.33 -0.75 4.18 3.88 1x1nA1 ILE 127 HB -0.05 0.11 0.12 -0.04 1.89 2.03 1x1nA1 ILE 127 HG12 -0.01 0.07 -0.09 -0.04 1.49 1.42 1x1nA1 ILE 127 HG13 0.03 -0.09 -0.08 -0.04 1.21 1.03 1x1nA1 ILE 127 HG23 0.05 -0.00 -0.01 -0.04 0.93 0.93 1x1nA1 ILE 127 HD13 0.02 0.04 0.07 -0.04 0.88 0.97 1x1nA1 SER 128 H 0.07 0.20 -0.15 -0.55 8.46 8.03 1x1nA1 SER 128 HA 0.05 0.03 0.47 -0.75 4.49 4.28 1x1nA1 SER 128 HB2 0.07 0.05 0.04 -0.04 3.95 4.07 1x1nA1 SER 128 HB3 0.06 0.02 0.01 -0.04 3.93 3.97 1x1nA1 GLU 129 H 0.05 0.15 -0.29 -0.55 8.60 7.96 1x1nA1 GLU 129 HA 0.03 0.03 0.34 -0.75 4.29 3.94 1x1nA1 GLU 129 HB2 0.03 0.15 0.12 -0.04 2.09 2.35 1x1nA1 GLU 129 HB3 0.03 0.01 0.03 -0.04 1.99 2.01 1x1nA1 GLU 129 HG2 0.03 0.01 0.05 -0.04 2.34 2.40 1x1nA1 GLU 129 HG3 0.04 -0.01 0.04 -0.04 2.34 2.36 1x1nA1 ILE 130 H 0.03 0.24 -0.35 -0.55 8.25 7.62 1x1nA1 ILE 130 HA 0.02 0.10 0.64 -0.75 4.18 4.19 1x1nA1 ILE 130 HB 0.03 0.07 0.15 -0.04 1.89 2.10 1x1nA1 ILE 130 HG12 0.02 -0.02 -0.00 -0.04 1.49 1.45 1x1nA1 ILE 130 HG13 0.03 -0.01 -0.02 -0.04 1.21 1.16 1x1nA1 ILE 130 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 1x1nA1 ILE 130 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.78 1x1nA1 LYS 131 H 0.02 0.56 0.14 -0.55 8.42 8.58 1x1nA1 LYS 131 HA -0.01 0.08 0.60 -0.75 4.32 4.23 1x1nA1 LYS 131 HB2 0.02 0.05 0.14 -0.04 1.87 2.04 1x1nA1 LYS 131 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 1x1nA1 LYS 131 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.39 1x1nA1 LYS 131 HG3 0.03 0.06 0.10 -0.04 1.46 1.60 1x1nA1 LYS 131 HD2 0.06 0.12 0.05 -0.04 1.69 1.87 1x1nA1 LYS 131 HD3 0.04 -0.04 0.04 -0.04 1.68 1.68 1x1nA1 LYS 131 HE2 0.01 -0.07 0.02 -0.04 2.99 2.90 1x1nA1 LYS 131 HE3 -0.03 -0.17 0.04 -0.04 2.99 2.79 1x1nA1 ASP 132 H 0.02 0.58 0.07 -0.55 8.40 8.53 1x1nA1 ASP 132 HA -0.00 -0.06 0.34 -0.75 4.63 4.16 1x1nA1 ASP 132 HB2 0.02 0.22 0.10 -0.04 2.71 3.00 1x1nA1 ASP 132 HB3 0.01 -0.07 -0.05 -0.04 2.70 2.55 1x1nA1 PRO 133 HA -0.00 0.01 0.43 -0.51 4.44 4.36 1x1nA1 PRO 133 HB2 -0.00 0.09 -0.02 -0.04 2.28 2.31 1x1nA1 PRO 133 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 1x1nA1 PRO 133 HG2 0.01 0.20 0.09 -0.04 2.03 2.28 1x1nA1 PRO 133 HG3 0.01 -0.05 0.05 -0.04 2.03 2.00 1x1nA1 PRO 133 HD2 0.01 0.27 -0.57 -0.04 3.68 3.34 1x1nA1 PRO 133 HD3 0.01 0.13 -0.06 -0.04 3.65 3.70 1x1nA1 LEU 134 H -0.01 0.36 -0.29 -0.55 8.37 7.89 1x1nA1 LEU 134 HA -0.02 0.03 0.52 -0.75 4.35 4.12 1x1nA1 LEU 134 HB2 -0.04 0.16 0.17 -0.04 1.64 1.89 1x1nA1 LEU 134 HB3 -0.05 -0.09 -0.01 -0.04 1.64 1.44 1x1nA1 LEU 134 HG -0.02 0.08 0.09 -0.04 1.64 1.74 1x1nA1 LEU 134 HD13 -0.07 -0.01 0.04 -0.04 0.93 0.85 1x1nA1 LEU 134 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 1x1nA1 ILE 135 H -0.02 0.58 -0.02 -0.55 8.25 8.24 1x1nA1 ILE 135 HA -0.02 0.00 0.43 -0.75 4.18 3.84 1x1nA1 ILE 135 HB -0.02 0.08 0.10 -0.04 1.89 2.01 1x1nA1 ILE 135 HG12 -0.01 0.19 -0.06 -0.04 1.49 1.56 1x1nA1 ILE 135 HG13 -0.00 0.06 -0.07 -0.04 1.21 1.17 1x1nA1 ILE 135 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1x1nA1 ILE 135 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.68 1x1nA1 THR 136 H -0.02 0.65 -0.13 -0.55 8.28 8.23 1x1nA1 THR 136 HA -0.04 -0.02 0.42 -0.75 4.39 4.01 1x1nA1 THR 136 HB -0.02 0.13 0.15 -0.04 4.32 4.54 1x1nA1 THR 136 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.04 1x1nA1 LYS 137 H -0.02 0.51 -0.19 -0.55 8.42 8.17 1x1nA1 LYS 137 HA -0.01 -0.03 0.38 -0.75 4.32 3.91 1x1nA1 LYS 137 HB2 -0.01 0.15 0.21 -0.04 1.87 2.18 1x1nA1 LYS 137 HB3 -0.01 0.11 0.18 -0.04 1.79 2.03 1x1nA1 LYS 137 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 1x1nA1 LYS 137 HG3 -0.01 -0.05 0.06 -0.04 1.46 1.42 1x1nA1 LYS 137 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1x1nA1 LYS 137 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 1x1nA1 LYS 137 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1x1nA1 LYS 137 HE3 -0.01 0.08 -0.02 -0.04 2.99 3.00 1x1nA1 ALA 138 H -0.01 0.52 -0.16 -0.55 8.40 8.20 1x1nA1 ALA 138 HA -0.00 0.22 0.46 -0.75 4.34 4.27 1x1nA1 ALA 138 HB3 -0.01 -0.00 0.00 -0.04 1.41 1.37 1x1nA1 ALA 139 H -0.00 0.64 -0.11 -0.55 8.40 8.37 1x1nA1 ALA 139 HA 0.03 -0.01 0.46 -0.75 4.34 4.06 1x1nA1 ALA 139 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 1x1nA1 LYS 140 H -0.00 0.66 -0.12 -0.55 8.42 8.41 1x1nA1 LYS 140 HA 0.00 -0.02 0.47 -0.75 4.32 4.01 1x1nA1 LYS 140 HB2 -0.00 0.18 0.18 -0.04 1.87 2.19 1x1nA1 LYS 140 HB3 -0.00 -0.06 -0.01 -0.04 1.79 1.68 1x1nA1 LYS 140 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 1x1nA1 LYS 140 HG3 -0.01 0.13 0.05 -0.04 1.46 1.58 1x1nA1 LYS 140 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.60 1x1nA1 LYS 140 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1x1nA1 LYS 140 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1x1nA1 LYS 140 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.86 1x1nA1 ARG 141 H 0.00 0.61 -0.05 -0.55 8.46 8.47 1x1nA1 ARG 141 HA 0.00 -0.01 0.49 -0.75 4.34 4.07 1x1nA1 ARG 141 HB2 0.00 0.14 0.25 -0.04 1.90 2.26 1x1nA1 ARG 141 HB3 0.00 -0.05 0.04 -0.04 1.80 1.75 1x1nA1 ARG 141 HG2 0.00 -0.11 0.05 -0.04 1.67 1.57 1x1nA1 ARG 141 HG3 -0.00 0.14 0.07 -0.04 1.67 1.84 1x1nA1 ARG 141 HD2 -0.00 0.27 -0.02 -0.04 3.22 3.43 1x1nA1 ARG 141 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1x1nA1 LEU 142 H 0.02 0.57 -0.18 -0.55 8.37 8.23 1x1nA1 LEU 142 HA 0.01 -0.06 0.41 -0.75 4.35 3.97 1x1nA1 LEU 142 HB2 0.05 -0.01 0.08 -0.04 1.64 1.72 1x1nA1 LEU 142 HB3 0.04 0.17 0.18 -0.04 1.64 1.98 1x1nA1 LEU 142 HG -0.02 0.04 -0.29 -0.04 1.64 1.32 1x1nA1 LEU 142 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.71 1x1nA1 LEU 142 HD23 0.12 -0.01 -0.03 -0.04 0.89 0.92 1x1nA1 LEU 143 H 0.01 0.53 -0.13 -0.55 8.37 8.23 1x1nA1 LEU 143 HA -0.00 -0.00 0.42 -0.75 4.35 4.01 1x1nA1 LEU 143 HB2 0.01 0.10 0.17 -0.04 1.64 1.88 1x1nA1 LEU 143 HB3 0.01 -0.06 0.01 -0.04 1.64 1.56 1x1nA1 LEU 143 HG 0.02 0.09 0.04 -0.04 1.64 1.75 1x1nA1 LEU 143 HD13 0.02 -0.03 -0.24 -0.04 0.93 0.64 1x1nA1 LEU 143 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 1x1nA1 SER 144 H 0.00 0.42 -0.27 -0.55 8.46 8.07 1x1nA1 SER 144 HA -0.00 0.07 0.62 -0.75 4.49 4.42 1x1nA1 SER 144 HB2 -0.00 -0.10 0.14 -0.04 3.95 3.95 1x1nA1 SER 144 HB3 0.00 -0.04 0.07 -0.04 3.93 3.92 1x1nA1 SER 145 H -0.00 0.33 -0.46 -0.55 8.46 7.78 1x1nA1 SER 145 HA -0.00 0.06 0.61 -0.75 4.49 4.41 1x1nA1 SER 145 HB2 0.00 -0.23 0.15 -0.04 3.95 3.83 1x1nA1 SER 145 HB3 0.00 0.22 0.11 -0.04 3.93 4.22 1x1nA1 GLU 146 H -0.00 0.05 0.17 -0.55 8.60 8.26 1x1nA1 GLU 146 HA -0.01 0.27 0.91 -0.75 4.29 4.71 1x1nA1 GLU 146 HB2 -0.00 -0.04 0.06 -0.04 2.09 2.07 1x1nA1 GLU 146 HB3 -0.00 -0.03 0.19 -0.04 1.99 2.11 1x1nA1 GLU 146 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.26 1x1nA1 GLU 146 HG3 -0.00 0.20 -0.58 -0.04 2.34 1.92 1x1nA1 GLY 147 H -0.00 0.02 0.03 -0.55 8.43 7.93 1x1nA1 GLY 147 HA2 -0.00 0.30 0.77 -0.51 4.01 4.56 1x1nA1 GLY 147 HA3 0.00 -0.02 0.42 -0.51 4.01 3.90 1x1nA1 GLU 148 H 0.01 0.20 0.18 -0.55 8.60 8.44 1x1nA1 GLU 148 HA 0.01 0.12 0.43 -0.75 4.29 4.10 1x1nA1 GLU 148 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 1x1nA1 GLU 148 HB3 0.02 -0.00 0.16 -0.04 1.99 2.13 1x1nA1 GLU 148 HG2 0.03 0.05 0.01 -0.04 2.34 2.38 1x1nA1 GLU 148 HG3 0.04 0.01 -0.18 -0.04 2.34 2.17 1x1nA1 LEU 149 H 0.02 0.08 -0.10 -0.55 8.37 7.83 1x1nA1 LEU 149 HA 0.08 0.11 0.37 -0.75 4.35 4.15 1x1nA1 LEU 149 HB2 0.04 -0.02 0.06 -0.04 1.64 1.68 1x1nA1 LEU 149 HB3 0.11 0.07 -0.02 -0.04 1.64 1.76 1x1nA1 LEU 149 HG 0.05 -0.04 0.05 -0.04 1.64 1.66 1x1nA1 LEU 149 HD13 0.08 0.03 0.00 -0.04 0.93 1.01 1x1nA1 LEU 149 HD23 0.14 0.01 -0.04 -0.04 0.89 0.96 1x1nA1 LYS 150 H -0.02 -0.01 -0.31 -0.55 8.42 7.52 1x1nA1 LYS 150 HA -0.11 0.11 0.42 -0.75 4.32 3.99 1x1nA1 LYS 150 HB2 -0.03 -0.03 -0.17 -0.04 1.87 1.60 1x1nA1 LYS 150 HB3 -0.03 0.09 -0.11 -0.04 1.79 1.70 1x1nA1 LYS 150 HG2 -0.02 0.15 0.03 -0.04 1.46 1.57 1x1nA1 LYS 150 HG3 -0.04 -0.10 -0.19 -0.04 1.46 1.10 1x1nA1 LYS 150 HD2 -0.07 -0.19 0.07 -0.04 1.69 1.47 1x1nA1 LYS 150 HD3 -0.04 0.19 0.06 -0.04 1.68 1.85 1x1nA1 LYS 150 HE2 -0.02 -0.14 0.03 -0.04 2.99 2.82 1x1nA1 LYS 150 HE3 -0.02 -0.06 0.11 -0.04 2.99 2.98 1x1nA1 ASP 151 H -0.03 0.40 -0.26 -0.55 8.40 7.96 1x1nA1 ASP 151 HA -0.04 0.03 0.36 -0.75 4.63 4.23 1x1nA1 ASP 151 HB2 -0.00 0.13 0.16 -0.04 2.71 2.95 1x1nA1 ASP 151 HB3 -0.00 -0.04 -0.00 -0.04 2.70 2.62 1x1nA1 GLN 152 H -0.04 0.49 -0.12 -0.55 8.47 8.26 1x1nA1 GLN 152 HA 0.03 0.01 0.48 -0.75 4.36 4.13 1x1nA1 GLN 152 HB2 0.08 0.07 0.16 -0.04 2.15 2.42 1x1nA1 GLN 152 HB3 0.30 -0.02 -0.00 -0.04 2.02 2.26 1x1nA1 GLN 152 HG2 0.10 -0.02 0.02 -0.04 2.40 2.46 1x1nA1 GLN 152 HG3 0.06 0.13 0.06 -0.04 2.39 2.60 1x1nA1 GLN 152 HE21 0.07 -0.01 -0.05 -0.04 6.97 6.94 1x1nA1 GLN 152 HE22 0.06 -0.02 -0.06 -0.04 7.69 7.63 1x1nA1 LEU 153 H -0.49 0.66 -0.12 -0.55 8.37 7.87 1x1nA1 LEU 153 HA -1.10 -0.02 0.47 -0.75 4.35 2.93 1x1nA1 LEU 153 HB2 -0.84 -0.02 0.08 -0.04 1.64 0.82 1x1nA1 LEU 153 HB3 -0.32 0.17 0.19 -0.04 1.64 1.64 1x1nA1 LEU 153 HG -0.11 0.01 -0.25 -0.04 1.64 1.24 1x1nA1 LEU 153 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.81 1x1nA1 LEU 153 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.73 1x1nA1 GLU 154 H -0.13 0.61 -0.13 -0.55 8.60 8.41 1x1nA1 GLU 154 HA -0.03 -0.01 0.44 -0.75 4.29 3.94 1x1nA1 GLU 154 HB2 -0.04 0.12 0.16 -0.04 2.09 2.29 1x1nA1 GLU 154 HB3 -0.02 -0.06 0.02 -0.04 1.99 1.89 1x1nA1 GLU 154 HG2 -0.06 0.18 0.05 -0.04 2.34 2.47 1x1nA1 GLU 154 HG3 -0.03 -0.04 -0.01 -0.04 2.34 2.22 1x1nA1 ASN 155 H -0.01 0.55 -0.10 -0.55 8.53 8.42 1x1nA1 ASN 155 HA 0.01 0.01 0.38 -0.75 4.76 4.41 1x1nA1 ASN 155 HB2 0.07 0.09 0.13 -0.04 2.88 3.13 1x1nA1 ASN 155 HB3 0.06 -0.04 0.00 -0.04 2.79 2.77 1x1nA1 ASN 155 HD21 0.02 -0.06 -0.05 -0.04 7.03 6.90 1x1nA1 ASN 155 HD22 0.05 -0.02 -0.03 -0.04 7.74 7.69 1x1nA1 PHE 156 H 0.17 0.52 -0.24 -0.55 8.34 8.24 1x1nA1 PHE 156 HA 0.06 -0.00 0.49 -0.75 4.62 4.41 1x1nA1 PHE 156 HB2 0.28 0.01 0.12 -0.04 3.15 3.52 1x1nA1 PHE 156 HB3 0.03 0.16 0.24 -0.04 3.06 3.45 1x1nA1 PHE 156 HD2 0.14 0.04 -0.02 -0.04 7.28 7.40 1x1nA1 PHE 156 HE2 0.16 0.03 -0.07 -0.04 7.38 7.46 1x1nA1 PHE 156 HZ 0.20 -0.03 -0.21 -0.04 7.32 7.24 1x1nA1 ARG 157 H 0.10 0.64 -0.02 -0.55 8.46 8.63 1x1nA1 ARG 157 HA -0.28 -0.05 0.28 -0.75 4.34 3.54 1x1nA1 ARG 157 HB2 0.06 0.02 0.08 -0.04 1.90 2.03 1x1nA1 ARG 157 HB3 -0.02 0.10 0.10 -0.04 1.80 1.94 1x1nA1 ARG 157 HG2 -0.07 -0.00 -0.12 -0.04 1.67 1.43 1x1nA1 ARG 157 HG3 -0.03 -0.08 0.01 -0.04 1.67 1.53 1x1nA1 ARG 157 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 1x1nA1 ARG 157 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.17 1x1nA1 ARG 158 H -0.06 0.40 -0.40 -0.55 8.46 7.84 1x1nA1 ARG 158 HA -0.10 0.06 0.50 -0.75 4.34 4.05 1x1nA1 ARG 158 HB2 -0.03 0.14 0.07 -0.04 1.90 2.03 1x1nA1 ARG 158 HB3 -0.04 -0.08 0.08 -0.04 1.80 1.71 1x1nA1 ARG 158 HG2 -0.05 -0.06 -0.03 -0.04 1.67 1.50 1x1nA1 ARG 158 HG3 -0.04 0.04 -0.01 -0.04 1.67 1.61 1x1nA1 ARG 158 HD2 -0.02 0.03 -0.07 -0.04 3.22 3.11 1x1nA1 ARG 158 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1x1nA1 ASP 159 H -0.15 0.37 -0.39 -0.55 8.40 7.69 1x1nA1 ASP 159 HA -0.05 0.08 0.49 -0.75 4.63 4.40 1x1nA1 ASP 159 HB2 -0.03 0.18 0.20 -0.04 2.71 3.03 1x1nA1 ASP 159 HB3 -0.18 0.07 0.25 -0.04 2.70 2.80 1x1nA1 PRO 160 HA -0.10 0.09 0.28 -0.51 4.44 4.21 1x1nA1 PRO 160 HB2 -0.03 0.04 -0.02 -0.04 2.28 2.22 1x1nA1 PRO 160 HB3 -0.04 0.05 0.12 -0.04 2.02 2.10 1x1nA1 PRO 160 HG2 -0.02 -0.01 0.11 -0.04 2.03 2.07 1x1nA1 PRO 160 HG3 -0.02 0.06 0.10 -0.04 2.03 2.14 1x1nA1 PRO 160 HD2 -0.03 0.07 0.26 -0.04 3.68 3.94 1x1nA1 PRO 160 HD3 -0.04 0.25 0.28 -0.04 3.65 4.10 1x1nA1 ASN 161 H -0.04 0.13 -0.15 -0.55 8.53 7.91 1x1nA1 ASN 161 HA 0.00 0.12 0.56 -0.75 4.76 4.69 1x1nA1 ASN 161 HB2 0.03 -0.03 0.06 -0.04 2.88 2.90 1x1nA1 ASN 161 HB3 0.09 0.06 -0.05 -0.04 2.79 2.85 1x1nA1 ASN 161 HD21 0.03 0.05 0.00 -0.04 7.03 7.07 1x1nA1 ASN 161 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 1x1nA1 ILE 162 H -0.15 0.09 -0.17 -0.55 8.25 7.47 1x1nA1 ILE 162 HA -0.52 0.04 0.41 -0.75 4.18 3.35 1x1nA1 ILE 162 HB -0.52 0.25 0.18 -0.04 1.89 1.76 1x1nA1 ILE 162 HG12 -0.10 -0.09 0.07 -0.04 1.49 1.34 1x1nA1 ILE 162 HG13 -0.37 0.05 0.07 -0.04 1.21 0.92 1x1nA1 ILE 162 HG23 -1.35 -0.04 -0.16 -0.04 0.93 -0.66 1x1nA1 ILE 162 HD13 0.28 -0.00 -0.03 -0.04 0.88 1.08 1x1nA1 SER 163 H -0.35 0.87 -0.07 -0.55 8.46 8.37 1x1nA1 SER 163 HA -0.43 -0.12 0.32 -0.75 4.49 3.51 1x1nA1 SER 163 HB2 -0.19 -0.13 0.06 -0.04 3.95 3.65 1x1nA1 SER 163 HB3 -0.23 0.33 0.06 -0.04 3.93 4.05 1x1nA1 SER 164 H -0.23 0.36 -0.59 -0.55 8.46 7.45 1x1nA1 SER 164 HA -0.08 -0.00 0.38 -0.75 4.49 4.03 1x1nA1 SER 164 HB2 -0.01 -0.09 0.10 -0.04 3.95 3.91 1x1nA1 SER 164 HB3 -0.05 0.23 0.19 -0.04 3.93 4.26 1x1nA1 TRP 165 H -0.52 0.41 -0.22 -0.55 7.97 7.09 1x1nA1 TRP 165 HA -0.04 0.19 0.94 -0.75 4.62 4.95 1x1nA1 TRP 165 HB2 -0.06 -0.18 -0.00 -0.04 3.23 2.95 1x1nA1 TRP 165 HB3 -0.12 0.05 -0.06 -0.04 3.23 3.06 1x1nA1 TRP 165 HD1 -0.11 0.04 -0.02 -0.04 7.22 7.09 1x1nA1 TRP 165 HE1 -0.07 -0.01 -0.10 -0.04 10.20 9.98 1x1nA1 TRP 165 HE3 0.03 -0.16 -0.38 -0.04 7.59 7.04 1x1nA1 TRP 165 HZ2 0.04 0.03 -0.05 -0.04 7.44 7.42 1x1nA1 TRP 165 HZ3 0.10 -0.10 -0.13 -0.04 7.13 6.96 1x1nA1 TRP 165 HH2 0.16 -0.01 -0.08 -0.04 7.19 7.22 1x1nA1 LEU 166 H -0.87 0.60 0.13 -0.55 8.37 7.68 1x1nA1 LEU 166 HA 0.06 -0.02 0.23 -0.75 4.35 3.86 1x1nA1 LEU 166 HB2 -1.55 0.07 0.02 -0.04 1.64 0.15 1x1nA1 LEU 166 HB3 -0.63 0.06 -0.03 -0.04 1.64 1.00 1x1nA1 LEU 166 HG -0.02 -0.03 -0.20 -0.04 1.64 1.35 1x1nA1 LEU 166 HD13 0.33 -0.03 -0.00 -0.04 0.93 1.19 1x1nA1 LEU 166 HD23 -0.21 0.03 -0.07 -0.04 0.89 0.60 1x1nA1 GLU 167 H -0.17 0.43 -0.03 -0.55 8.60 8.29 1x1nA1 GLU 167 HA 0.07 0.04 0.41 -0.75 4.29 4.06 1x1nA1 GLU 167 HB2 -0.10 0.12 0.09 -0.04 2.09 2.16 1x1nA1 GLU 167 HB3 -0.10 -0.03 -0.00 -0.04 1.99 1.81 1x1nA1 GLU 167 HG2 -0.15 0.00 0.12 -0.04 2.34 2.27 1x1nA1 GLU 167 HG3 -0.12 0.04 0.03 -0.04 2.34 2.25 1x1nA1 ASP 168 H 0.03 0.24 -0.30 -0.55 8.40 7.82 1x1nA1 ASP 168 HA 0.19 0.04 0.38 -0.75 4.63 4.48 1x1nA1 ASP 168 HB2 0.12 0.12 0.04 -0.04 2.71 2.94 1x1nA1 ASP 168 HB3 0.18 -0.05 0.00 -0.04 2.70 2.78 1x1nA1 ALA 169 H 0.18 0.56 -0.19 -0.55 8.40 8.41 1x1nA1 ALA 169 HA 0.14 -0.10 0.41 -0.75 4.34 4.04 1x1nA1 ALA 169 HB3 0.35 0.02 0.09 -0.04 1.41 1.83 1x1nA1 ALA 170 H 0.05 0.66 -0.14 -0.55 8.40 8.43 1x1nA1 ALA 170 HA -1.19 -0.00 0.40 -0.75 4.34 2.80 1x1nA1 ALA 170 HB3 0.10 0.02 0.10 -0.04 1.41 1.59 1x1nA1 TYR 171 H 0.38 0.62 -0.02 -0.55 8.29 8.72 1x1nA1 TYR 171 HA -0.01 0.01 0.44 -0.75 4.56 4.25 1x1nA1 TYR 171 HB2 0.25 0.11 0.14 -0.04 3.06 3.52 1x1nA1 TYR 171 HB3 0.22 -0.04 -0.04 -0.04 2.98 3.08 1x1nA1 TYR 171 HD2 0.08 0.12 0.06 -0.04 7.15 7.37 1x1nA1 TYR 171 HE2 -0.00 0.08 -0.02 -0.04 6.85 6.86 1x1nA1 PHE 172 H 0.31 0.71 -0.09 -0.55 8.34 8.72 1x1nA1 PHE 172 HA -0.56 0.01 0.45 -0.75 4.62 3.77 1x1nA1 PHE 172 HB2 -0.00 0.04 0.11 -0.04 3.15 3.26 1x1nA1 PHE 172 HB3 -0.05 0.11 0.16 -0.04 3.06 3.24 1x1nA1 PHE 172 HD2 -0.49 0.08 -0.15 -0.04 7.28 6.68 1x1nA1 PHE 172 HE2 -0.54 0.06 -0.10 -0.04 7.38 6.76 1x1nA1 PHE 172 HZ -1.41 -0.03 -0.30 -0.04 7.32 5.54 1x1nA1 ALA 173 H -0.05 0.60 -0.15 -0.55 8.40 8.25 1x1nA1 ALA 173 HA -0.03 0.01 0.43 -0.75 4.34 3.99 1x1nA1 ALA 173 HB3 0.08 0.02 0.09 -0.04 1.41 1.57 1x1nA1 ALA 174 H -0.26 0.53 -0.20 -0.55 8.40 7.92 1x1nA1 ALA 174 HA -1.58 0.01 0.43 -0.75 4.34 2.45 1x1nA1 ALA 174 HB3 -0.32 0.02 0.08 -0.04 1.41 1.15 1x1nA1 ILE 175 H -0.50 0.63 -0.10 -0.55 8.25 7.73 1x1nA1 ILE 175 HA -0.60 0.01 0.47 -0.75 4.18 3.31 1x1nA1 ILE 175 HB -1.17 0.11 0.14 -0.04 1.89 0.94 1x1nA1 ILE 175 HG12 -0.41 -0.07 0.00 -0.04 1.49 0.98 1x1nA1 ILE 175 HG13 -0.35 0.05 0.06 -0.04 1.21 0.93 1x1nA1 ILE 175 HG23 -1.81 -0.02 -0.09 -0.04 0.93 -1.04 1x1nA1 ILE 175 HD13 -0.13 -0.01 -0.09 -0.04 0.88 0.61 1x1nA1 ASP 176 H -0.59 0.69 -0.08 -0.55 8.40 7.87 1x1nA1 ASP 176 HA -0.04 -0.07 0.37 -0.75 4.63 4.13 1x1nA1 ASP 176 HB2 -0.36 -0.01 0.07 -0.04 2.71 2.37 1x1nA1 ASP 176 HB3 -0.18 0.11 0.14 -0.04 2.70 2.72 1x1nA1 ASN 177 H -0.38 0.51 -0.30 -0.55 8.53 7.82 1x1nA1 ASN 177 HA -0.09 0.01 0.40 -0.75 4.76 4.32 1x1nA1 ASN 177 HB2 -0.34 0.06 0.13 -0.04 2.88 2.69 1x1nA1 ASN 177 HB3 -0.64 0.11 0.15 -0.04 2.79 2.37 1x1nA1 ASN 177 HD21 0.06 -0.05 -0.05 -0.04 7.03 6.95 1x1nA1 ASN 177 HD22 -0.25 0.02 -0.06 -0.04 7.74 7.41 1x1nA1 SER 178 H -0.38 0.37 -0.18 -0.55 8.46 7.72 1x1nA1 SER 178 HA -0.17 0.04 0.44 -0.75 4.49 4.05 1x1nA1 SER 178 HB2 -0.27 -0.02 0.09 -0.04 3.95 3.71 1x1nA1 SER 178 HB3 -0.35 0.01 0.19 -0.04 3.93 3.74 1x1nA1 VAL 179 H -0.39 0.70 0.06 -0.55 8.24 8.06 1x1nA1 VAL 179 HA -0.18 0.05 0.47 -0.75 4.13 3.72 1x1nA1 VAL 179 HB -0.63 0.03 0.06 -0.04 2.12 1.54 1x1nA1 VAL 179 HG13 -0.06 -0.05 -0.15 -0.04 0.97 0.68 1x1nA1 VAL 179 HG23 -0.56 -0.02 0.03 -0.04 0.95 0.36 1x1nA1 ASN 180 H -0.09 0.34 -0.01 -0.55 8.53 8.23 1x1nA1 ASN 180 HA 0.04 0.11 0.32 -0.75 4.76 4.48 1x1nA1 ASN 180 HB2 -0.03 0.17 -0.21 -0.04 2.88 2.77 1x1nA1 ASN 180 HB3 -0.01 0.07 -0.09 -0.04 2.79 2.71 1x1nA1 ASN 180 HD21 0.02 -0.08 0.00 -0.04 7.03 6.93 1x1nA1 ASN 180 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1x1nA1 THR 181 H 0.21 0.01 -0.20 -0.55 8.28 7.75 1x1nA1 THR 181 HA 0.06 0.20 0.81 -0.75 4.39 4.71 1x1nA1 THR 181 HB 0.09 -0.16 0.05 -0.04 4.32 4.26 1x1nA1 THR 181 HG23 0.13 0.06 -0.13 -0.04 1.22 1.24 1x1nA1 ILE 182 H -0.00 0.12 0.10 -0.55 8.25 7.92 1x1nA1 ILE 182 HA -0.07 0.11 0.34 -0.75 4.18 3.80 1x1nA1 ILE 182 HB -0.05 -0.06 0.12 -0.04 1.89 1.86 1x1nA1 ILE 182 HG12 -0.01 -0.01 0.08 -0.04 1.49 1.51 1x1nA1 ILE 182 HG13 -0.02 0.01 0.04 -0.04 1.21 1.20 1x1nA1 ILE 182 HG23 -0.07 0.00 -0.06 -0.04 0.93 0.76 1x1nA1 ILE 182 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.83 1x1nA1 SER 183 H -0.10 0.10 -0.08 -0.55 8.46 7.84 1x1nA1 SER 183 HA -0.82 0.26 0.67 -0.75 4.49 3.84 1x1nA1 SER 183 HB2 -0.06 0.03 0.12 -0.04 3.95 4.00 1x1nA1 SER 183 HB3 -0.14 0.05 -0.19 -0.04 3.93 3.61 1x1nA1 TRP 184 H 0.06 0.21 0.10 -0.55 7.97 7.79 1x1nA1 TRP 184 HA -2.51 0.09 0.37 -0.75 4.62 1.81 1x1nA1 TRP 184 HB2 -1.78 0.07 0.08 -0.04 3.23 1.57 1x1nA1 TRP 184 HB3 -1.94 0.01 0.07 -0.04 3.23 1.33 1x1nA1 TRP 184 HD1 -0.14 -0.11 0.13 -0.04 7.22 7.06 1x1nA1 TRP 184 HE1 -0.93 0.43 0.17 -0.04 10.20 9.82 1x1nA1 TRP 184 HE3 0.03 -0.05 -0.23 -0.04 7.59 7.29 1x1nA1 TRP 184 HZ2 -0.46 -0.01 -0.08 -0.04 7.44 6.84 1x1nA1 TRP 184 HZ3 0.14 0.03 -0.07 -0.04 7.13 7.20 1x1nA1 TRP 184 HH2 0.07 -0.02 0.01 -0.04 7.19 7.21 1x1nA1 TYR 185 H -0.46 -0.00 -0.42 -0.55 8.29 6.85 1x1nA1 TYR 185 HA -0.37 0.17 0.36 -0.75 4.56 3.96 1x1nA1 TYR 185 HB2 -0.35 0.02 0.01 -0.04 3.06 2.70 1x1nA1 TYR 185 HB3 -0.18 -0.07 -0.04 -0.04 2.98 2.65 1x1nA1 TYR 185 HD2 -0.07 0.03 -0.21 -0.04 7.15 6.86 1x1nA1 TYR 185 HE2 -0.02 -0.08 -0.15 -0.04 6.85 6.56 1x1nA1 ASP 186 H -0.03 0.30 -0.44 -0.55 8.40 7.68 1x1nA1 ASP 186 HA -0.05 0.21 0.73 -0.75 4.63 4.77 1x1nA1 ASP 186 HB2 0.08 -0.01 0.04 -0.04 2.71 2.79 1x1nA1 ASP 186 HB3 0.07 -0.00 0.13 -0.04 2.70 2.86 1x1nA1 TRP 187 H 0.21 0.46 -0.36 -0.55 7.97 7.73 1x1nA1 TRP 187 HA 0.01 0.08 0.49 -0.75 4.62 4.44 1x1nA1 TRP 187 HB2 0.18 0.14 0.05 -0.04 3.23 3.57 1x1nA1 TRP 187 HB3 0.04 -0.05 -0.02 -0.04 3.23 3.16 1x1nA1 TRP 187 HD1 0.01 0.02 -0.24 -0.04 7.22 6.97 1x1nA1 TRP 187 HE1 -0.02 0.01 -0.23 -0.04 10.20 9.91 1x1nA1 TRP 187 HE3 -0.06 0.06 -0.33 -0.04 7.59 7.23 1x1nA1 TRP 187 HZ2 -0.68 0.01 -0.10 -0.04 7.44 6.64 1x1nA1 TRP 187 HZ3 -2.16 0.06 -0.07 -0.04 7.13 4.91 1x1nA1 TRP 187 HH2 -1.83 0.02 0.02 -0.04 7.19 5.36 1x1nA1 PRO 188 HA 0.05 0.07 0.49 -0.51 4.44 4.54 1x1nA1 PRO 188 HB2 -0.02 -0.13 0.06 -0.04 2.28 2.15 1x1nA1 PRO 188 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1x1nA1 PRO 188 HG2 -0.09 0.05 0.08 -0.04 2.03 2.03 1x1nA1 PRO 188 HG3 -0.01 0.11 0.10 -0.04 2.03 2.18 1x1nA1 PRO 188 HD2 -0.07 0.04 0.18 -0.04 3.68 3.79 1x1nA1 PRO 188 HD3 0.04 0.23 0.21 -0.04 3.65 4.09 1x1nA1 GLU 189 H 0.03 0.14 0.18 -0.55 8.60 8.40 1x1nA1 GLU 189 HA 0.09 0.14 0.32 -0.75 4.29 4.09 1x1nA1 GLU 189 HB2 0.04 0.05 0.16 -0.04 2.09 2.30 1x1nA1 GLU 189 HB3 0.03 -0.01 0.09 -0.04 1.99 2.06 1x1nA1 GLU 189 HG2 0.11 0.03 0.05 -0.04 2.34 2.49 1x1nA1 GLU 189 HG3 0.08 0.02 0.02 -0.04 2.34 2.42 1x1nA1 PRO 190 HA -1.62 0.05 0.44 -0.51 4.44 2.79 1x1nA1 PRO 190 HB2 -0.14 0.07 -0.06 -0.04 2.28 2.11 1x1nA1 PRO 190 HB3 -0.27 -0.04 0.07 -0.04 2.02 1.74 1x1nA1 PRO 190 HG2 -0.06 0.08 0.01 -0.04 2.03 2.01 1x1nA1 PRO 190 HG3 -0.14 0.04 0.02 -0.04 2.03 1.91 1x1nA1 PRO 190 HD2 -0.06 0.08 -0.18 -0.04 3.68 3.47 1x1nA1 PRO 190 HD3 -0.05 0.08 0.07 -0.04 3.65 3.70 1x1nA1 LEU 191 H 0.02 0.39 -0.33 -0.55 8.37 7.89 1x1nA1 LEU 191 HA 0.20 0.09 0.65 -0.75 4.35 4.54 1x1nA1 LEU 191 HB2 0.05 0.10 0.04 -0.04 1.64 1.79 1x1nA1 LEU 191 HB3 -0.07 0.01 -0.03 -0.04 1.64 1.51 1x1nA1 LEU 191 HG -0.06 -0.11 -0.10 -0.04 1.64 1.33 1x1nA1 LEU 191 HD13 -0.28 0.01 -0.01 -0.04 0.93 0.61 1x1nA1 LEU 191 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.68 1x1nA1 LYS 192 H 0.34 0.60 -0.07 -0.55 8.42 8.73 1x1nA1 LYS 192 HA 0.78 0.02 0.42 -0.75 4.32 4.80 1x1nA1 LYS 192 HB2 0.40 0.09 -0.09 -0.04 1.87 2.23 1x1nA1 LYS 192 HB3 0.26 -0.07 0.00 -0.04 1.79 1.95 1x1nA1 LYS 192 HG2 0.40 -0.04 -0.25 -0.04 1.46 1.53 1x1nA1 LYS 192 HG3 0.73 -0.02 -0.02 -0.04 1.46 2.12 1x1nA1 LYS 192 HD2 0.08 0.17 -0.01 -0.04 1.69 1.89 1x1nA1 LYS 192 HD3 0.10 -0.12 -0.02 -0.04 1.68 1.59 1x1nA1 LYS 192 HE2 0.20 -0.07 -0.06 -0.04 2.99 3.02 1x1nA1 LYS 192 HE3 0.17 -0.13 0.04 -0.04 2.99 3.02 1x1nA1 ASN 193 H 0.18 0.49 -0.27 -0.55 8.53 8.39 1x1nA1 ASN 193 HA 0.09 0.24 0.66 -0.75 4.76 5.00 1x1nA1 ASN 193 HB2 0.23 0.05 0.03 -0.04 2.88 3.16 1x1nA1 ASN 193 HB3 0.17 -0.05 0.10 -0.04 2.79 2.97 1x1nA1 ASN 193 HD21 0.13 0.02 -0.03 -0.04 7.03 7.11 1x1nA1 ASN 193 HD22 0.17 -0.06 -0.02 -0.04 7.74 7.79 1x1nA1 ARG 194 H 0.22 0.23 -0.60 -0.55 8.46 7.75 1x1nA1 ARG 194 HA 0.13 0.03 0.28 -0.75 4.34 4.02 1x1nA1 ARG 194 HB2 -0.20 0.09 -0.30 -0.04 1.90 1.44 1x1nA1 ARG 194 HB3 -0.20 -0.09 0.09 -0.04 1.80 1.57 1x1nA1 ARG 194 HG2 -0.62 -0.08 -0.03 -0.04 1.67 0.90 1x1nA1 ARG 194 HG3 -0.44 0.19 -0.15 -0.04 1.67 1.23 1x1nA1 ARG 194 HD2 -2.00 0.17 -0.08 -0.04 3.22 1.26 1x1nA1 ARG 194 HD3 -0.69 -0.02 -0.03 -0.04 3.22 2.44 1x1nA1 HIS 195 H 0.22 0.38 -0.06 -0.55 8.41 8.41 1x1nA1 HIS 195 HA 0.01 0.10 0.58 -0.75 4.63 4.56 1x1nA1 HIS 195 HB2 0.05 -0.06 0.17 -0.04 3.26 3.38 1x1nA1 HIS 195 HB3 0.03 -0.13 0.05 -0.04 3.20 3.11 1x1nA1 HIS 195 HD2 0.04 0.15 -0.26 -0.04 6.97 6.85 1x1nA1 HIS 195 HE1 0.03 0.00 -0.06 -0.04 7.75 7.68 1x1nA1 LEU 196 H 0.03 0.20 0.22 -0.55 8.37 8.26 1x1nA1 LEU 196 HA 0.01 0.13 0.35 -0.75 4.35 4.09 1x1nA1 LEU 196 HB2 -0.01 0.08 0.20 -0.04 1.64 1.87 1x1nA1 LEU 196 HB3 0.01 -0.06 0.12 -0.04 1.64 1.67 1x1nA1 LEU 196 HG -0.00 -0.02 -0.04 -0.04 1.64 1.54 1x1nA1 LEU 196 HD13 -0.03 0.01 0.05 -0.04 0.93 0.92 1x1nA1 LEU 196 HD23 -0.02 0.02 0.04 -0.04 0.89 0.88 1x1nA1 ALA 197 H 0.07 0.09 -0.15 -0.55 8.40 7.86 1x1nA1 ALA 197 HA 0.05 0.10 0.38 -0.75 4.34 4.11 1x1nA1 ALA 197 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 1x1nA1 ALA 198 H 0.12 0.11 -0.27 -0.55 8.40 7.81 1x1nA1 ALA 198 HA 0.05 0.04 0.43 -0.75 4.34 4.09 1x1nA1 ALA 198 HB3 0.04 0.05 -0.03 -0.04 1.41 1.43 1x1nA1 LEU 199 H 0.10 0.54 -0.22 -0.55 8.37 8.24 1x1nA1 LEU 199 HA 0.21 0.03 0.44 -0.75 4.35 4.27 1x1nA1 LEU 199 HB2 0.05 0.11 0.07 -0.04 1.64 1.83 1x1nA1 LEU 199 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.61 1x1nA1 LEU 199 HG 0.11 0.12 -0.11 -0.04 1.64 1.72 1x1nA1 LEU 199 HD13 -0.08 0.00 -0.08 -0.04 0.93 0.73 1x1nA1 LEU 199 HD23 0.33 -0.01 -0.04 -0.04 0.89 1.13 1x1nA1 GLU 200 H 0.09 0.49 -0.10 -0.55 8.60 8.53 1x1nA1 GLU 200 HA 0.16 0.03 0.46 -0.75 4.29 4.19 1x1nA1 GLU 200 HB2 0.06 0.09 0.18 -0.04 2.09 2.38 1x1nA1 GLU 200 HB3 0.07 -0.03 0.02 -0.04 1.99 2.01 1x1nA1 GLU 200 HG2 0.06 -0.02 0.03 -0.04 2.34 2.37 1x1nA1 GLU 200 HG3 0.05 0.20 0.09 -0.04 2.34 2.64 1x1nA1 GLU 201 H 0.07 0.53 -0.22 -0.55 8.60 8.43 1x1nA1 GLU 201 HA 0.03 -0.00 0.41 -0.75 4.29 3.98 1x1nA1 GLU 201 HB2 0.03 0.06 0.12 -0.04 2.09 2.26 1x1nA1 GLU 201 HB3 0.02 0.15 0.11 -0.04 1.99 2.23 1x1nA1 GLU 201 HG2 -0.02 -0.01 -0.10 -0.04 2.34 2.17 1x1nA1 GLU 201 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 1x1nA1 VAL 202 H 0.08 0.48 -0.20 -0.55 8.24 8.05 1x1nA1 VAL 202 HA -0.06 0.00 0.44 -0.75 4.13 3.76 1x1nA1 VAL 202 HB 0.17 0.18 0.18 -0.04 2.12 2.62 1x1nA1 VAL 202 HG13 -0.15 -0.01 -0.16 -0.04 0.97 0.61 1x1nA1 VAL 202 HG23 -0.02 0.06 0.01 -0.04 0.95 0.96 1x1nA1 TYR 203 H 0.22 0.52 -0.15 -0.55 8.29 8.33 1x1nA1 TYR 203 HA -0.19 0.00 0.26 -0.75 4.56 3.88 1x1nA1 TYR 203 HB2 0.10 0.00 0.06 -0.04 3.06 3.18 1x1nA1 TYR 203 HB3 0.08 0.10 0.09 -0.04 2.98 3.21 1x1nA1 TYR 203 HD2 -0.10 0.00 -0.06 -0.04 7.15 6.94 1x1nA1 TYR 203 HE2 -0.00 -0.00 -0.01 -0.04 6.85 6.79 1x1nA1 GLN 204 H 0.03 0.38 -0.26 -0.55 8.47 8.08 1x1nA1 GLN 204 HA -0.18 0.04 0.56 -0.75 4.36 4.03 1x1nA1 GLN 204 HB2 -0.02 0.09 0.16 -0.04 2.15 2.34 1x1nA1 GLN 204 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.94 1x1nA1 GLN 204 HG2 0.06 0.19 0.04 -0.04 2.40 2.64 1x1nA1 GLN 204 HG3 0.02 -0.06 -0.01 -0.04 2.39 2.31 1x1nA1 GLN 204 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 1x1nA1 GLN 204 HE22 -0.04 -0.00 0.04 -0.04 7.69 7.65 1x1nA1 SER 205 H -0.08 0.54 -0.05 -0.55 8.46 8.33 1x1nA1 SER 205 HA -0.08 0.11 0.59 -0.75 4.49 4.35 1x1nA1 SER 205 HB2 -0.07 -0.04 0.10 -0.04 3.95 3.89 1x1nA1 SER 205 HB3 -0.06 -0.03 0.07 -0.04 3.93 3.87 1x1nA1 GLU 206 H -0.15 0.64 -0.13 -0.55 8.60 8.41 1x1nA1 GLU 206 HA -0.08 0.15 0.88 -0.75 4.29 4.48 1x1nA1 GLU 206 HB2 -0.17 0.05 0.04 -0.04 2.09 1.97 1x1nA1 GLU 206 HB3 -0.16 -0.11 0.15 -0.04 1.99 1.84 1x1nA1 GLU 206 HG2 -0.16 0.04 -0.06 -0.04 2.34 2.12 1x1nA1 GLU 206 HG3 -0.25 -0.02 -0.09 -0.04 2.34 1.94 1x1nA1 LYS 207 H -0.22 0.30 -0.36 -0.55 8.42 7.59 1x1nA1 LYS 207 HA -0.58 0.05 0.40 -0.75 4.32 3.44 1x1nA1 LYS 207 HB2 -0.47 0.28 0.19 -0.04 1.87 1.83 1x1nA1 LYS 207 HB3 -0.21 -0.09 0.08 -0.04 1.79 1.52 1x1nA1 LYS 207 HG2 -0.19 -0.08 -0.15 -0.04 1.46 1.00 1x1nA1 LYS 207 HG3 -0.97 0.00 0.05 -0.04 1.46 0.51 1x1nA1 LYS 207 HD2 -0.23 0.05 0.02 -0.04 1.69 1.49 1x1nA1 LYS 207 HD3 -0.12 -0.02 -0.03 -0.04 1.68 1.47 1x1nA1 LYS 207 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1x1nA1 LYS 207 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1x1nA1 ASP 208 H -0.06 0.17 -0.17 -0.55 8.40 7.79 1x1nA1 ASP 208 HA 0.00 0.08 0.34 -0.75 4.63 4.30 1x1nA1 ASP 208 HB2 0.01 0.00 0.07 -0.04 2.71 2.75 1x1nA1 ASP 208 HB3 0.01 0.03 -0.02 -0.04 2.70 2.67 1x1nA1 PHE 209 H 0.14 0.13 -0.23 -0.55 8.34 7.82 1x1nA1 PHE 209 HA 0.03 0.03 0.34 -0.75 4.62 4.26 1x1nA1 PHE 209 HB2 -0.04 -0.00 0.10 -0.04 3.15 3.17 1x1nA1 PHE 209 HB3 -0.06 0.13 0.14 -0.04 3.06 3.23 1x1nA1 PHE 209 HD2 -0.02 0.03 -0.24 -0.04 7.28 7.01 1x1nA1 PHE 209 HE2 0.00 -0.01 -0.11 -0.04 7.38 7.22 1x1nA1 PHE 209 HZ 0.10 0.01 -0.12 -0.04 7.32 7.26 1x1nA1 ILE 210 H 0.17 0.61 -0.12 -0.55 8.25 8.36 1x1nA1 ILE 210 HA 0.23 0.00 0.37 -0.75 4.18 4.04 1x1nA1 ILE 210 HB 0.19 0.12 0.08 -0.04 1.89 2.23 1x1nA1 ILE 210 HG12 -0.15 -0.02 -0.25 -0.04 1.49 1.02 1x1nA1 ILE 210 HG13 0.01 0.01 -0.03 -0.04 1.21 1.16 1x1nA1 ILE 210 HG23 0.05 -0.02 -0.16 -0.04 0.93 0.76 1x1nA1 ILE 210 HD13 -0.56 -0.01 -0.17 -0.04 0.88 0.10 1x1nA1 ASP 211 H 0.13 0.74 0.00 -0.55 8.40 8.72 1x1nA1 ASP 211 HA 0.14 0.00 0.47 -0.75 4.63 4.48 1x1nA1 ASP 211 HB2 0.06 0.06 0.14 -0.04 2.71 2.93 1x1nA1 ASP 211 HB3 0.07 -0.03 0.01 -0.04 2.70 2.71 1x1nA1 ILE 212 H 0.03 0.66 -0.16 -0.55 8.25 8.24 1x1nA1 ILE 212 HA 0.01 0.01 0.40 -0.75 4.18 3.86 1x1nA1 ILE 212 HB -0.12 0.12 0.14 -0.04 1.89 1.99 1x1nA1 ILE 212 HG12 -0.02 -0.04 -0.05 -0.04 1.49 1.34 1x1nA1 ILE 212 HG13 -0.00 0.05 0.04 -0.04 1.21 1.25 1x1nA1 ILE 212 HG23 -0.09 -0.03 -0.11 -0.04 0.93 0.66 1x1nA1 ILE 212 HD13 -0.03 -0.03 -0.10 -0.04 0.88 0.68 1x1nA1 PHE 213 H 0.06 0.69 -0.02 -0.55 8.34 8.52 1x1nA1 PHE 213 HA -0.07 -0.02 0.44 -0.75 4.62 4.22 1x1nA1 PHE 213 HB2 -0.15 0.09 0.14 -0.04 3.15 3.19 1x1nA1 PHE 213 HB3 0.08 0.11 0.17 -0.04 3.06 3.37 1x1nA1 PHE 213 HD2 0.09 0.04 -0.18 -0.04 7.28 7.19 1x1nA1 PHE 213 HE2 0.18 -0.02 -0.07 -0.04 7.38 7.43 1x1nA1 PHE 213 HZ 0.15 -0.05 -0.09 -0.04 7.32 7.29 1x1nA1 ILE 214 H 0.25 0.56 -0.22 -0.55 8.25 8.30 1x1nA1 ILE 214 HA 0.31 -0.02 0.43 -0.75 4.18 4.14 1x1nA1 ILE 214 HB 0.16 0.15 0.17 -0.04 1.89 2.33 1x1nA1 ILE 214 HG12 0.17 -0.06 -0.04 -0.04 1.49 1.51 1x1nA1 ILE 214 HG13 0.28 0.01 0.03 -0.04 1.21 1.49 1x1nA1 ILE 214 HG23 0.18 -0.01 -0.11 -0.04 0.93 0.95 1x1nA1 ILE 214 HD13 0.09 -0.01 -0.07 -0.04 0.88 0.85 1x1nA1 ALA 215 H 0.11 0.65 -0.02 -0.55 8.40 8.59 1x1nA1 ALA 215 HA 0.14 -0.01 0.47 -0.75 4.34 4.18 1x1nA1 ALA 215 HB3 0.05 0.03 0.13 -0.04 1.41 1.59 1x1nA1 GLN 216 H 0.00 0.68 -0.19 -0.55 8.47 8.42 1x1nA1 GLN 216 HA 0.00 -0.00 0.48 -0.75 4.36 4.08 1x1nA1 GLN 216 HB2 -0.20 0.17 0.15 -0.04 2.15 2.23 1x1nA1 GLN 216 HB3 -0.12 -0.10 0.00 -0.04 2.02 1.77 1x1nA1 GLN 216 HG2 -0.05 -0.04 -0.06 -0.04 2.40 2.21 1x1nA1 GLN 216 HG3 -0.06 0.21 0.02 -0.04 2.39 2.52 1x1nA1 GLN 216 HE21 -0.09 -0.01 -0.09 -0.04 6.97 6.74 1x1nA1 GLN 216 HE22 -0.06 -0.01 -0.26 -0.04 7.69 7.32 1x1nA1 GLN 217 H 0.01 0.51 -0.14 -0.55 8.47 8.31 1x1nA1 GLN 217 HA 0.08 -0.01 0.57 -0.75 4.36 4.25 1x1nA1 GLN 217 HB2 0.31 0.15 0.17 -0.04 2.15 2.74 1x1nA1 GLN 217 HB3 0.46 -0.04 0.04 -0.04 2.02 2.44 1x1nA1 GLN 217 HG2 -0.31 0.19 0.09 -0.04 2.40 2.34 1x1nA1 GLN 217 HG3 0.26 -0.06 0.02 -0.04 2.39 2.57 1x1nA1 GLN 217 HE21 -0.25 0.43 0.10 -0.04 6.97 7.20 1x1nA1 GLN 217 HE22 -0.42 0.00 -0.01 -0.04 7.69 7.22 1x1nA1 PHE 218 H 0.13 0.60 -0.12 -0.55 8.34 8.40 1x1nA1 PHE 218 HA -1.35 0.03 0.56 -0.75 4.62 3.11 1x1nA1 PHE 218 HB2 -0.43 0.01 0.11 -0.04 3.15 2.80 1x1nA1 PHE 218 HB3 -0.15 0.16 0.19 -0.04 3.06 3.22 1x1nA1 PHE 218 HD2 -0.40 0.04 -0.06 -0.04 7.28 6.83 1x1nA1 PHE 218 HE2 -0.05 0.00 -0.12 -0.04 7.38 7.17 1x1nA1 PHE 218 HZ -0.03 -0.04 -0.06 -0.04 7.32 7.14 1x1nA1 LEU 219 H -0.00 0.52 -0.18 -0.55 8.37 8.16 1x1nA1 LEU 219 HA -0.34 -0.00 0.37 -0.75 4.35 3.63 1x1nA1 LEU 219 HB2 -0.00 0.12 0.17 -0.04 1.64 1.88 1x1nA1 LEU 219 HB3 -0.04 -0.09 -0.00 -0.04 1.64 1.47 1x1nA1 LEU 219 HG 0.13 0.23 0.05 -0.04 1.64 2.01 1x1nA1 LEU 219 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.78 1x1nA1 LEU 219 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.82 1x1nA1 PHE 220 H 0.07 0.57 -0.14 -0.55 8.34 8.29 1x1nA1 PHE 220 HA -0.03 -0.03 0.44 -0.75 4.62 4.24 1x1nA1 PHE 220 HB2 -0.05 0.00 -0.01 -0.04 3.15 3.05 1x1nA1 PHE 220 HB3 -0.04 0.12 0.14 -0.04 3.06 3.23 1x1nA1 PHE 220 HD2 -0.02 0.06 -0.24 -0.04 7.28 7.04 1x1nA1 PHE 220 HE2 -0.22 0.06 -0.05 -0.04 7.38 7.13 1x1nA1 PHE 220 HZ -0.56 0.04 0.01 -0.04 7.32 6.77 1x1nA1 GLN 221 H 0.02 0.60 -0.14 -0.55 8.47 8.40 1x1nA1 GLN 221 HA 0.15 0.02 0.36 -0.75 4.36 4.13 1x1nA1 GLN 221 HB2 0.13 0.05 0.14 -0.04 2.15 2.44 1x1nA1 GLN 221 HB3 -0.46 0.08 0.20 -0.04 2.02 1.81 1x1nA1 GLN 221 HG2 0.21 -0.03 -0.02 -0.04 2.40 2.52 1x1nA1 GLN 221 HG3 0.07 -0.03 -0.18 -0.04 2.39 2.20 1x1nA1 GLN 221 HE21 0.31 0.04 -0.03 -0.04 6.97 7.25 1x1nA1 GLN 221 HE22 0.34 -0.03 -0.02 -0.04 7.69 7.94 1x1nA1 ARG 222 H -0.52 0.66 -0.15 -0.55 8.46 7.90 1x1nA1 ARG 222 HA -0.20 0.02 0.41 -0.75 4.34 3.82 1x1nA1 ARG 222 HB2 -0.88 0.02 0.09 -0.04 1.90 1.08 1x1nA1 ARG 222 HB3 -0.51 0.07 0.13 -0.04 1.80 1.46 1x1nA1 ARG 222 HG2 -0.15 -0.02 -0.18 -0.04 1.67 1.29 1x1nA1 ARG 222 HG3 -0.13 -0.03 0.03 -0.04 1.67 1.50 1x1nA1 ARG 222 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.10 1x1nA1 ARG 222 HD3 -0.20 0.01 -0.03 -0.04 3.22 2.95 1x1nA1 GLN 223 H -0.20 0.53 -0.12 -0.55 8.47 8.13 1x1nA1 GLN 223 HA -0.05 0.00 0.53 -0.75 4.36 4.09 1x1nA1 GLN 223 HB2 -0.14 0.11 0.20 -0.04 2.15 2.28 1x1nA1 GLN 223 HB3 -0.04 -0.04 0.10 -0.04 2.02 2.00 1x1nA1 GLN 223 HG2 -0.03 -0.04 0.03 -0.04 2.40 2.32 1x1nA1 GLN 223 HG3 -0.09 0.21 0.09 -0.04 2.39 2.56 1x1nA1 GLN 223 HE21 0.00 0.16 0.02 -0.04 6.97 7.11 1x1nA1 GLN 223 HE22 -0.02 0.04 -0.08 -0.04 7.69 7.59 1x1nA1 TRP 224 H -0.19 0.73 -0.03 -0.55 7.97 7.94 1x1nA1 TRP 224 HA -0.20 -0.02 0.50 -0.75 4.62 4.14 1x1nA1 TRP 224 HB2 -0.91 -0.05 0.10 -0.04 3.23 2.33 1x1nA1 TRP 224 HB3 -0.36 0.09 0.13 -0.04 3.23 3.05 1x1nA1 TRP 224 HD1 -0.09 0.07 -0.06 -0.04 7.22 7.10 1x1nA1 TRP 224 HE1 -0.13 0.65 0.21 -0.04 10.20 10.88 1x1nA1 TRP 224 HE3 -0.13 -0.05 0.03 -0.04 7.59 7.40 1x1nA1 TRP 224 HZ2 0.10 0.08 -0.00 -0.04 7.44 7.57 1x1nA1 TRP 224 HZ3 0.05 -0.05 -0.00 -0.04 7.13 7.08 1x1nA1 TRP 224 HH2 -0.50 -0.01 -0.03 -0.04 7.19 6.60 1x1nA1 LYS 225 H -0.02 0.67 -0.06 -0.55 8.42 8.45 1x1nA1 LYS 225 HA -0.11 0.07 0.49 -0.75 4.32 4.02 1x1nA1 LYS 225 HB2 0.04 0.00 0.14 -0.04 1.87 2.00 1x1nA1 LYS 225 HB3 -0.03 0.00 0.19 -0.04 1.79 1.91 1x1nA1 LYS 225 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.39 1x1nA1 LYS 225 HG3 -0.00 -0.04 -0.22 -0.04 1.46 1.15 1x1nA1 LYS 225 HD2 0.00 -0.07 0.08 -0.04 1.69 1.65 1x1nA1 LYS 225 HD3 0.05 0.00 0.06 -0.04 1.68 1.74 1x1nA1 LYS 225 HE2 0.04 0.04 0.00 -0.04 2.99 3.04 1x1nA1 LYS 225 HE3 0.06 -0.01 -0.00 -0.04 2.99 2.99 1x1nA1 LYS 226 H -0.06 0.51 -0.14 -0.55 8.42 8.18 1x1nA1 LYS 226 HA 0.03 -0.01 0.45 -0.75 4.32 4.04 1x1nA1 LYS 226 HB2 0.02 0.04 0.16 -0.04 1.87 2.04 1x1nA1 LYS 226 HB3 0.09 0.17 0.20 -0.04 1.79 2.20 1x1nA1 LYS 226 HG2 0.30 -0.02 -0.15 -0.04 1.46 1.55 1x1nA1 LYS 226 HG3 0.04 -0.04 0.06 -0.04 1.46 1.48 1x1nA1 LYS 226 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 1x1nA1 LYS 226 HD3 0.14 0.01 0.02 -0.04 1.68 1.80 1x1nA1 LYS 226 HE2 -0.60 -0.01 -0.03 -0.04 2.99 2.31 1x1nA1 LYS 226 HE3 -0.18 0.00 -0.01 -0.04 2.99 2.77 1x1nA1 VAL 227 H -0.16 0.51 -0.12 -0.55 8.24 7.92 1x1nA1 VAL 227 HA -0.16 -0.04 0.46 -0.75 4.13 3.64 1x1nA1 VAL 227 HB -0.58 0.17 0.24 -0.04 2.12 1.91 1x1nA1 VAL 227 HG13 -0.13 -0.02 -0.10 -0.04 0.97 0.68 1x1nA1 VAL 227 HG23 -0.36 -0.01 0.08 -0.04 0.95 0.62 1x1nA1 ARG 228 H -0.54 0.71 0.02 -0.55 8.46 8.10 1x1nA1 ARG 228 HA -0.19 -0.00 0.44 -0.75 4.34 3.84 1x1nA1 ARG 228 HB2 -0.65 0.05 0.14 -0.04 1.90 1.40 1x1nA1 ARG 228 HB3 -0.25 0.04 0.19 -0.04 1.80 1.75 1x1nA1 ARG 228 HG2 -0.01 -0.03 -0.17 -0.04 1.67 1.42 1x1nA1 ARG 228 HG3 -0.01 -0.09 0.08 -0.04 1.67 1.61 1x1nA1 ARG 228 HD2 0.17 0.22 -0.02 -0.04 3.22 3.55 1x1nA1 ARG 228 HD3 0.07 0.04 -0.06 -0.04 3.22 3.23 1x1nA1 ASP 229 H -0.06 0.78 -0.03 -0.55 8.40 8.54 1x1nA1 ASP 229 HA 0.00 0.02 0.48 -0.75 4.63 4.38 1x1nA1 ASP 229 HB2 0.04 0.09 0.18 -0.04 2.71 2.97 1x1nA1 ASP 229 HB3 0.03 -0.08 -0.00 -0.04 2.70 2.60 1x1nA1 TYR 230 H 0.18 0.54 -0.19 -0.55 8.29 8.26 1x1nA1 TYR 230 HA 0.01 -0.02 0.45 -0.75 4.56 4.25 1x1nA1 TYR 230 HB2 0.24 0.07 0.15 -0.04 3.06 3.48 1x1nA1 TYR 230 HB3 0.13 0.09 0.15 -0.04 2.98 3.31 1x1nA1 TYR 230 HD2 0.00 0.02 -0.08 -0.04 7.15 7.05 1x1nA1 TYR 230 HE2 -0.05 -0.02 -0.04 -0.04 6.85 6.70 1x1nA1 ALA 231 H 0.11 0.67 -0.04 -0.55 8.40 8.60 1x1nA1 ALA 231 HA 0.03 -0.05 0.40 -0.75 4.34 3.97 1x1nA1 ALA 231 HB3 0.12 0.04 0.07 -0.04 1.41 1.60 1x1nA1 ARG 232 H 0.01 0.60 -0.09 -0.55 8.46 8.43 1x1nA1 ARG 232 HA 0.02 0.06 0.36 -0.75 4.34 4.02 1x1nA1 ARG 232 HB2 0.02 0.04 0.13 -0.04 1.90 2.05 1x1nA1 ARG 232 HB3 -0.00 0.08 0.18 -0.04 1.80 2.02 1x1nA1 ARG 232 HG2 -0.00 -0.03 -0.15 -0.04 1.67 1.45 1x1nA1 ARG 232 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 1x1nA1 ARG 232 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.14 1x1nA1 ARG 232 HD3 0.03 0.02 0.00 -0.04 3.22 3.23 1x1nA1 SER 233 H -0.09 0.49 -0.21 -0.55 8.46 8.11 1x1nA1 SER 233 HA -0.09 -0.03 0.43 -0.75 4.49 4.04 1x1nA1 SER 233 HB2 -0.17 -0.12 0.12 -0.04 3.95 3.74 1x1nA1 SER 233 HB3 -0.13 0.06 0.16 -0.04 3.93 3.98 1x1nA1 LYS 234 H -0.16 0.45 -0.45 -0.55 8.42 7.71 1x1nA1 LYS 234 HA -0.25 0.07 0.75 -0.75 4.32 4.13 1x1nA1 LYS 234 HB2 -0.11 0.09 0.10 -0.04 1.87 1.90 1x1nA1 LYS 234 HB3 -0.12 -0.05 0.16 -0.04 1.79 1.74 1x1nA1 LYS 234 HG2 -0.59 0.18 -0.06 -0.04 1.46 0.95 1x1nA1 LYS 234 HG3 -0.28 -0.11 -0.13 -0.04 1.46 0.89 1x1nA1 LYS 234 HD2 -0.71 -0.03 -0.00 -0.04 1.69 0.91 1x1nA1 LYS 234 HD3 -0.53 0.10 -0.12 -0.04 1.68 1.09 1x1nA1 LYS 234 HE2 -0.77 0.00 -0.08 -0.04 2.99 2.10 1x1nA1 LYS 234 HE3 -0.34 -0.07 -0.07 -0.04 2.99 2.47 1x1nA1 GLY 235 H -0.03 0.47 -0.29 -0.55 8.43 8.03 1x1nA1 GLY 235 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 1x1nA1 GLY 235 HA3 0.03 0.03 0.49 -0.51 4.01 4.04 1x1nA1 ILE 236 H 0.02 0.51 -0.13 -0.55 8.25 8.11 1x1nA1 ILE 236 HA 0.07 0.25 0.73 -0.75 4.18 4.47 1x1nA1 ILE 236 HB 0.06 -0.06 -0.00 -0.04 1.89 1.85 1x1nA1 ILE 236 HG12 0.02 0.05 -0.26 -0.04 1.49 1.25 1x1nA1 ILE 236 HG13 0.03 0.18 -0.43 -0.04 1.21 0.95 1x1nA1 ILE 236 HG23 0.19 -0.07 -0.42 -0.04 0.93 0.60 1x1nA1 ILE 236 HD13 -0.06 -0.07 -0.07 -0.04 0.88 0.64 1x1nA1 SER 237 H 0.10 0.73 0.25 -0.55 8.46 8.99 1x1nA1 SER 237 HA 0.12 0.11 0.78 -0.75 4.49 4.75 1x1nA1 SER 237 HB2 0.11 0.00 0.04 -0.04 3.95 4.07 1x1nA1 SER 237 HB3 0.08 0.00 0.07 -0.04 3.93 4.04 1x1nA1 ILE 238 H 0.20 0.15 0.22 -0.55 8.25 8.27 1x1nA1 ILE 238 HA 0.24 0.27 1.13 -0.75 4.18 5.06 1x1nA1 ILE 238 HB 0.36 -0.02 0.21 -0.04 1.89 2.40 1x1nA1 ILE 238 HG12 0.51 0.02 -0.15 -0.04 1.49 1.83 1x1nA1 ILE 238 HG13 0.24 0.02 -0.18 -0.04 1.21 1.24 1x1nA1 ILE 238 HG23 0.15 -0.00 -0.11 -0.04 0.93 0.93 1x1nA1 ILE 238 HD13 0.01 0.01 -0.04 -0.04 0.88 0.81 1x1nA1 MET 239 H 0.08 0.76 0.35 -0.55 8.47 9.11 1x1nA1 MET 239 HA 0.07 0.30 0.89 -0.75 4.52 5.02 1x1nA1 MET 239 HB2 0.07 0.02 -0.13 -0.04 2.15 2.07 1x1nA1 MET 239 HB3 0.06 -0.08 0.05 -0.04 2.03 2.02 1x1nA1 MET 239 HG2 0.01 0.12 -0.25 -0.04 2.63 2.47 1x1nA1 MET 239 HG3 0.04 -0.01 -0.27 -0.04 2.56 2.27 1x1nA1 MET 239 HE3 0.14 -0.01 -0.16 -0.04 2.10 2.02 1x1nA1 GLY 240 H -0.23 0.63 0.38 -0.55 8.43 8.67 1x1nA1 GLY 240 HA2 -0.80 0.17 0.79 -0.51 4.01 3.65 1x1nA1 GLY 240 HA3 -2.33 0.04 0.34 -0.51 4.01 1.55 1x1nA1 ASP 241 H -0.51 0.29 0.10 -0.55 8.40 7.73 1x1nA1 ASP 241 HA 0.04 0.17 0.87 -0.75 4.63 4.96 1x1nA1 ASP 241 HB2 -0.09 0.18 -0.31 -0.04 2.71 2.45 1x1nA1 ASP 241 HB3 -0.16 -0.07 -0.06 -0.04 2.70 2.37 1x1nA1 MET 242 H 0.16 0.55 0.27 -0.55 8.47 8.90 1x1nA1 MET 242 HA -0.03 0.18 0.76 -0.75 4.52 4.67 1x1nA1 MET 242 HB2 -0.00 0.09 0.08 -0.04 2.15 2.28 1x1nA1 MET 242 HB3 -0.06 0.02 -0.10 -0.04 2.03 1.84 1x1nA1 MET 242 HG2 0.26 0.03 -0.04 -0.04 2.63 2.83 1x1nA1 MET 242 HG3 0.31 -0.10 -0.10 -0.04 2.56 2.63 1x1nA1 MET 242 HE3 -0.31 0.01 -0.15 -0.04 2.10 1.60 1x1nA1 PRO 243 HA 0.14 -0.08 0.68 -0.51 4.44 4.68 1x1nA1 PRO 243 HB2 0.10 0.08 0.02 -0.04 2.28 2.45 1x1nA1 PRO 243 HB3 0.12 -0.04 0.14 -0.04 2.02 2.20 1x1nA1 PRO 243 HG2 0.04 0.13 0.08 -0.04 2.03 2.25 1x1nA1 PRO 243 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 1x1nA1 PRO 243 HD2 -0.05 0.15 0.25 -0.04 3.68 4.00 1x1nA1 PRO 243 HD3 -0.04 0.09 0.09 -0.04 3.65 3.75 1x1nA1 ILE 244 H 0.10 0.15 0.16 -0.55 8.25 8.11 1x1nA1 ILE 244 HA 0.45 0.09 0.36 -0.75 4.18 4.32 1x1nA1 ILE 244 HB -0.06 0.20 0.05 -0.04 1.89 2.03 1x1nA1 ILE 244 HG12 -0.04 -0.05 -0.15 -0.04 1.49 1.21 1x1nA1 ILE 244 HG13 0.01 0.01 0.01 -0.04 1.21 1.20 1x1nA1 ILE 244 HG23 -0.47 -0.03 0.06 -0.04 0.93 0.44 1x1nA1 ILE 244 HD13 -0.90 -0.01 -0.10 -0.04 0.88 -0.18 1x1nA1 TYR 245 H 0.13 -0.04 -0.16 -0.55 8.29 7.67 1x1nA1 TYR 245 HA 0.24 0.18 0.66 -0.75 4.56 4.88 1x1nA1 TYR 245 HB2 0.09 -0.07 -0.04 -0.04 3.06 3.01 1x1nA1 TYR 245 HB3 0.02 0.15 0.02 -0.04 2.98 3.12 1x1nA1 TYR 245 HD2 -0.04 0.01 -0.03 -0.04 7.15 7.05 1x1nA1 TYR 245 HE2 0.22 -0.05 0.02 -0.04 6.85 7.00 1x1nA1 VAL 246 H 0.22 0.19 0.08 -0.55 8.24 8.18 1x1nA1 VAL 246 HA 0.10 0.20 0.76 -0.75 4.13 4.45 1x1nA1 VAL 246 HB 0.10 -0.08 -0.04 -0.04 2.12 2.06 1x1nA1 VAL 246 HG13 0.32 0.02 -0.21 -0.04 0.97 1.07 1x1nA1 VAL 246 HG23 0.23 0.01 -0.21 -0.04 0.95 0.94 1x1nA1 GLY 247 H 0.00 0.13 -0.03 -0.55 8.43 7.99 1x1nA1 GLY 247 HA2 0.01 0.09 0.44 -0.51 4.01 4.03 1x1nA1 GLY 247 HA3 0.01 0.12 0.19 -0.51 4.01 3.82 1x1nA1 TYR 248 H 0.08 0.18 0.16 -0.55 8.29 8.15 1x1nA1 TYR 248 HA -0.14 0.08 0.41 -0.75 4.56 4.16 1x1nA1 TYR 248 HB2 -0.20 0.09 0.18 -0.04 3.06 3.09 1x1nA1 TYR 248 HB3 -0.12 -0.04 0.16 -0.04 2.98 2.94 1x1nA1 TYR 248 HD2 -0.24 -0.02 -0.03 -0.04 7.15 6.82 1x1nA1 TYR 248 HE2 -0.58 -0.03 0.02 -0.04 6.85 6.23 1x1nA1 HIS 249 H 0.23 0.12 -0.08 -0.55 8.41 8.13 1x1nA1 HIS 249 HA 0.27 0.02 0.65 -0.75 4.63 4.82 1x1nA1 HIS 249 HB2 0.13 -0.03 0.18 -0.04 3.26 3.50 1x1nA1 HIS 249 HB3 0.13 0.04 0.24 -0.04 3.20 3.56 1x1nA1 HIS 249 HD2 0.20 -0.02 0.07 -0.04 6.97 7.18 1x1nA1 HIS 249 HE1 -0.07 -0.01 -0.17 -0.04 7.75 7.45 1x1nA1 SER 250 H -0.24 0.50 0.21 -0.55 8.46 8.39 1x1nA1 SER 250 HA -0.94 0.24 0.64 -0.75 4.49 3.68 1x1nA1 SER 250 HB2 -0.26 -0.13 0.09 -0.04 3.95 3.60 1x1nA1 SER 250 HB3 -0.18 0.17 -0.36 -0.04 3.93 3.53 1x1nA1 ALA 251 H -0.83 0.27 0.18 -0.55 8.40 7.48 1x1nA1 ALA 251 HA -0.09 0.10 0.51 -0.75 4.34 4.10 1x1nA1 ALA 251 HB3 0.04 0.02 -0.06 -0.04 1.41 1.38 1x1nA1 ASP 252 H -0.16 0.04 -0.21 -0.55 8.40 7.53 1x1nA1 ASP 252 HA 0.23 0.10 0.23 -0.75 4.63 4.43 1x1nA1 ASP 252 HB2 0.04 0.05 -0.04 -0.04 2.71 2.71 1x1nA1 ASP 252 HB3 0.51 0.09 -0.08 -0.04 2.70 3.19 1x1nA1 VAL 253 H -0.27 0.12 -0.35 -0.55 8.24 7.19 1x1nA1 VAL 253 HA -0.54 0.15 0.55 -0.75 4.13 3.54 1x1nA1 VAL 253 HB -0.30 0.20 0.20 -0.04 2.12 2.18 1x1nA1 VAL 253 HG13 -0.28 -0.01 -0.12 -0.04 0.97 0.51 1x1nA1 VAL 253 HG23 -1.04 -0.03 -0.17 -0.04 0.95 -0.33 1x1nA1 TRP 254 H -0.39 0.49 0.10 -0.55 7.97 7.63 1x1nA1 TRP 254 HA -1.50 0.07 0.33 -0.75 4.62 2.77 1x1nA1 TRP 254 HB2 -2.03 -0.05 0.14 -0.04 3.23 1.24 1x1nA1 TRP 254 HB3 -0.62 -0.02 0.16 -0.04 3.23 2.70 1x1nA1 TRP 254 HD1 -1.06 0.01 0.09 -0.04 7.22 6.22 1x1nA1 TRP 254 HE1 0.21 0.35 0.13 -0.04 10.20 10.85 1x1nA1 TRP 254 HE3 0.01 -0.07 -0.01 -0.04 7.59 7.49 1x1nA1 TRP 254 HZ2 0.16 0.04 -0.01 -0.04 7.44 7.59 1x1nA1 TRP 254 HZ3 0.13 0.02 0.03 -0.04 7.13 7.28 1x1nA1 TRP 254 HH2 0.12 -0.06 -0.09 -0.04 7.19 7.12 1x1nA1 ALA 255 H -0.13 0.50 -0.22 -0.55 8.40 8.00 1x1nA1 ALA 255 HA -0.75 0.16 0.72 -0.75 4.34 3.72 1x1nA1 ALA 255 HB3 -0.16 0.01 0.08 -0.04 1.41 1.29 1x1nA1 ASN 256 H -0.16 0.43 -0.60 -0.55 8.53 7.65 1x1nA1 ASN 256 HA -0.05 0.10 0.73 -0.75 4.76 4.79 1x1nA1 ASN 256 HB2 0.13 0.29 0.18 -0.04 2.88 3.44 1x1nA1 ASN 256 HB3 0.02 -0.16 0.16 -0.04 2.79 2.77 1x1nA1 ASN 256 HD21 0.22 -0.04 -0.14 -0.04 7.03 7.02 1x1nA1 ASN 256 HD22 0.27 0.33 -0.03 -0.04 7.74 8.26 1x1nA1 LYS 257 H -0.14 0.22 -0.06 -0.55 8.42 7.89 1x1nA1 LYS 257 HA 0.05 0.13 0.24 -0.75 4.32 4.00 1x1nA1 LYS 257 HB2 -0.04 -0.05 0.09 -0.04 1.87 1.82 1x1nA1 LYS 257 HB3 0.07 -0.02 -0.02 -0.04 1.79 1.78 1x1nA1 LYS 257 HG2 -0.06 -0.04 -0.00 -0.04 1.46 1.32 1x1nA1 LYS 257 HG3 -0.32 0.18 0.08 -0.04 1.46 1.36 1x1nA1 LYS 257 HD2 -0.08 -0.04 0.01 -0.04 1.69 1.54 1x1nA1 LYS 257 HD3 0.13 -0.07 -0.03 -0.04 1.68 1.67 1x1nA1 LYS 257 HE2 0.11 -0.04 -0.03 -0.04 2.99 2.99 1x1nA1 LYS 257 HE3 -0.52 -0.10 0.04 -0.04 2.99 2.37 1x1nA1 LYS 258 H -0.03 0.09 -0.21 -0.55 8.42 7.72 1x1nA1 LYS 258 HA 0.00 0.15 0.45 -0.75 4.32 4.17 1x1nA1 LYS 258 HB2 -0.04 0.00 0.02 -0.04 1.87 1.81 1x1nA1 LYS 258 HB3 -0.03 -0.01 0.09 -0.04 1.79 1.80 1x1nA1 LYS 258 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1x1nA1 LYS 258 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 1x1nA1 LYS 258 HD2 0.00 0.02 0.06 -0.04 1.69 1.73 1x1nA1 LYS 258 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 1x1nA1 LYS 258 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 1x1nA1 LYS 258 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1x1nA1 GLN 259 H -0.09 0.53 -0.38 -0.55 8.47 7.99 1x1nA1 GLN 259 HA -0.30 0.04 0.67 -0.75 4.36 4.01 1x1nA1 GLN 259 HB2 -0.91 0.21 0.04 -0.04 2.15 1.45 1x1nA1 GLN 259 HB3 -0.97 -0.13 0.09 -0.04 2.02 0.97 1x1nA1 GLN 259 HG2 -0.17 0.03 0.01 -0.04 2.40 2.23 1x1nA1 GLN 259 HG3 -0.41 -0.01 0.03 -0.04 2.39 1.96 1x1nA1 GLN 259 HE21 -0.02 -0.00 -0.10 -0.04 6.97 6.81 1x1nA1 GLN 259 HE22 -0.04 0.02 -0.11 -0.04 7.69 7.52 1x1nA1 PHE 260 H 0.02 0.54 -0.19 -0.55 8.34 8.16 1x1nA1 PHE 260 HA -0.18 0.09 0.90 -0.75 4.62 4.67 1x1nA1 PHE 260 HB2 -0.08 0.12 -0.01 -0.04 3.15 3.14 1x1nA1 PHE 260 HB3 -0.12 -0.04 -0.07 -0.04 3.06 2.78 1x1nA1 PHE 260 HD2 -0.29 0.09 -0.26 -0.04 7.28 6.77 1x1nA1 PHE 260 HE2 -0.47 0.10 -0.16 -0.04 7.38 6.81 1x1nA1 PHE 260 HZ -0.54 -0.04 -0.25 -0.04 7.32 6.45 1x1nA1 LEU 261 H 0.03 0.61 0.17 -0.55 8.37 8.63 1x1nA1 LEU 261 HA 0.03 0.14 0.70 -0.75 4.35 4.47 1x1nA1 LEU 261 HB2 0.00 -0.01 0.20 -0.04 1.64 1.80 1x1nA1 LEU 261 HB3 0.02 -0.05 0.09 -0.04 1.64 1.66 1x1nA1 LEU 261 HG -0.01 -0.01 -0.36 -0.04 1.64 1.21 1x1nA1 LEU 261 HD13 0.11 -0.02 -0.08 -0.04 0.93 0.89 1x1nA1 LEU 261 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.86 1x1nA1 LEU 262 H 0.07 0.43 0.15 -0.55 8.37 8.48 1x1nA1 LEU 262 HA 0.05 0.09 0.77 -0.75 4.35 4.51 1x1nA1 LEU 262 HB2 0.15 0.07 -0.09 -0.04 1.64 1.73 1x1nA1 LEU 262 HB3 0.18 -0.11 -0.33 -0.04 1.64 1.34 1x1nA1 LEU 262 HG 0.17 0.04 -0.34 -0.04 1.64 1.47 1x1nA1 LEU 262 HD13 0.29 0.03 -0.07 -0.04 0.93 1.14 1x1nA1 LEU 262 HD23 0.11 0.01 -0.35 -0.04 0.89 0.62 1x1nA1 ASN 263 H 0.10 0.74 0.17 -0.55 8.53 8.99 1x1nA1 ASN 263 HA 0.07 0.17 0.70 -0.75 4.76 4.95 1x1nA1 ASN 263 HB2 0.07 -0.08 0.19 -0.04 2.88 3.03 1x1nA1 ASN 263 HB3 0.07 0.10 0.08 -0.04 2.79 3.00 1x1nA1 ASN 263 HD21 0.10 0.03 -0.03 -0.04 7.03 7.08 1x1nA1 ASN 263 HD22 0.07 0.06 -0.01 -0.04 7.74 7.82 1x1nA1 ARG 264 H 0.07 0.15 0.15 -0.55 8.46 8.27 1x1nA1 ARG 264 HA 0.08 0.18 0.39 -0.75 4.34 4.24 1x1nA1 ARG 264 HB2 0.06 -0.02 0.05 -0.04 1.90 1.95 1x1nA1 ARG 264 HB3 0.06 0.05 0.09 -0.04 1.80 1.96 1x1nA1 ARG 264 HG2 0.04 0.03 0.04 -0.04 1.67 1.74 1x1nA1 ARG 264 HG3 0.05 0.04 0.04 -0.04 1.67 1.76 1x1nA1 ARG 264 HD2 0.04 -0.02 0.08 -0.04 3.22 3.29 1x1nA1 ARG 264 HD3 0.03 0.03 0.04 -0.04 3.22 3.28 1x1nA1 LYS 265 H 0.14 -0.02 -0.25 -0.55 8.42 7.74 1x1nA1 LYS 265 HA 0.13 0.25 0.80 -0.75 4.32 4.74 1x1nA1 LYS 265 HB2 0.23 -0.08 0.02 -0.04 1.87 2.00 1x1nA1 LYS 265 HB3 0.16 0.09 0.12 -0.04 1.79 2.11 1x1nA1 LYS 265 HG2 0.05 0.07 -0.01 -0.04 1.46 1.54 1x1nA1 LYS 265 HG3 0.08 -0.09 -0.08 -0.04 1.46 1.33 1x1nA1 LYS 265 HD2 0.09 -0.03 -0.01 -0.04 1.69 1.70 1x1nA1 LYS 265 HD3 0.05 0.05 0.01 -0.04 1.68 1.74 1x1nA1 LYS 265 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1x1nA1 LYS 265 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1x1nA1 GLY 266 H 0.22 0.39 -0.53 -0.55 8.43 7.96 1x1nA1 GLY 266 HA2 0.33 0.08 0.15 -0.51 4.01 4.06 1x1nA1 GLY 266 HA3 0.45 0.14 0.36 -0.51 4.01 4.45 1x1nA1 PHE 267 H 0.30 -0.09 -0.24 -0.55 8.34 7.76 1x1nA1 PHE 267 HA -0.29 0.23 0.72 -0.75 4.62 4.53 1x1nA1 PHE 267 HB2 -0.31 0.00 -0.07 -0.04 3.15 2.73 1x1nA1 PHE 267 HB3 -0.16 -0.08 -0.03 -0.04 3.06 2.75 1x1nA1 PHE 267 HD2 -0.84 0.02 -0.10 -0.04 7.28 6.32 1x1nA1 PHE 267 HE2 -0.45 -0.01 -0.06 -0.04 7.38 6.81 1x1nA1 PHE 267 HZ -0.34 0.03 -0.03 -0.04 7.32 6.94 1x1nA1 PRO 268 HA -0.11 0.15 0.59 -0.51 4.44 4.56 1x1nA1 PRO 268 HB2 -0.42 0.01 -0.07 -0.04 2.28 1.76 1x1nA1 PRO 268 HB3 -0.23 0.08 0.10 -0.04 2.02 1.92 1x1nA1 PRO 268 HG2 -0.80 0.07 0.05 -0.04 2.03 1.31 1x1nA1 PRO 268 HG3 -0.34 0.03 0.08 -0.04 2.03 1.76 1x1nA1 PRO 268 HD2 -2.38 0.09 0.17 -0.04 3.68 1.51 1x1nA1 PRO 268 HD3 -1.31 0.18 0.25 -0.04 3.65 2.73 1x1nA1 LEU 269 H -0.03 0.58 0.35 -0.55 8.37 8.72 1x1nA1 LEU 269 HA 0.01 0.04 0.63 -0.75 4.35 4.28 1x1nA1 LEU 269 HB2 -0.00 0.05 0.07 -0.04 1.64 1.71 1x1nA1 LEU 269 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1x1nA1 LEU 269 HG 0.03 -0.04 -0.29 -0.04 1.64 1.31 1x1nA1 LEU 269 HD13 0.03 0.00 -0.21 -0.04 0.93 0.70 1x1nA1 LEU 269 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.82 1x1nA1 ILE 270 H -0.06 0.27 0.16 -0.55 8.25 8.07 1x1nA1 ILE 270 HA -0.10 0.19 0.77 -0.75 4.18 4.29 1x1nA1 ILE 270 HB -0.10 0.02 -0.13 -0.04 1.89 1.64 1x1nA1 ILE 270 HG12 -0.02 -0.09 -0.09 -0.04 1.49 1.25 1x1nA1 ILE 270 HG13 -0.02 -0.01 -0.01 -0.04 1.21 1.14 1x1nA1 ILE 270 HG23 -0.09 -0.01 -0.32 -0.04 0.93 0.46 1x1nA1 ILE 270 HD13 0.06 0.01 -0.10 -0.04 0.88 0.80 1x1nA1 VAL 271 H -0.14 0.68 0.25 -0.55 8.24 8.48 1x1nA1 VAL 271 HA -0.16 0.26 0.91 -0.75 4.13 4.39 1x1nA1 VAL 271 HB -0.12 -0.14 -0.16 -0.04 2.12 1.65 1x1nA1 VAL 271 HG13 -0.20 -0.02 -0.33 -0.04 0.97 0.38 1x1nA1 VAL 271 HG23 -0.10 0.05 -0.18 -0.04 0.95 0.68 1x1nA1 SER 272 H -0.16 0.44 0.16 -0.55 8.46 8.35 1x1nA1 SER 272 HA -0.09 0.30 0.55 -0.75 4.49 4.50 1x1nA1 SER 272 HB2 0.14 0.01 0.12 -0.04 3.95 4.18 1x1nA1 SER 272 HB3 -0.65 0.12 0.04 -0.04 3.93 3.40 1x1nA1 GLY 273 H -0.20 0.46 0.34 -0.55 8.43 8.48 1x1nA1 GLY 273 HA2 -1.26 -0.13 0.40 -0.51 4.01 2.50 1x1nA1 GLY 273 HA3 -0.31 0.16 0.61 -0.51 4.01 3.97 1x1nA1 VAL 274 H -0.75 0.53 0.36 -0.55 8.24 7.83 1x1nA1 VAL 274 HA -0.72 0.16 0.69 -0.75 4.13 3.50 1x1nA1 VAL 274 HB -0.27 0.12 0.07 -0.04 2.12 2.00 1x1nA1 VAL 274 HG13 -0.28 -0.01 -0.01 -0.04 0.97 0.63 1x1nA1 VAL 274 HG23 -0.32 -0.04 -0.00 -0.04 0.95 0.55 1x1nA1 PRO 275 HA -0.87 0.12 0.38 -0.51 4.44 3.56 1x1nA1 PRO 275 HB2 -0.77 0.16 0.00 -0.04 2.28 1.63 1x1nA1 PRO 275 HB3 -3.28 0.04 0.00 -0.04 2.02 -1.26 1x1nA1 PRO 275 HG2 -0.32 0.06 -0.08 -0.04 2.03 1.65 1x1nA1 PRO 275 HG3 -0.63 0.00 -0.01 -0.04 2.03 1.35 1x1nA1 PRO 275 HD2 -0.50 0.08 0.17 -0.04 3.68 3.39 1x1nA1 PRO 275 HD3 -1.95 0.10 0.08 -0.04 3.65 1.84 1x1nA1 PRO 276 HA -0.06 0.07 0.37 -0.51 4.44 4.31 1x1nA1 PRO 276 HB2 -0.04 -0.04 0.01 -0.04 2.28 2.17 1x1nA1 PRO 276 HB3 -0.02 0.12 -0.10 -0.04 2.02 1.98 1x1nA1 PRO 276 HG2 -0.03 0.07 0.13 -0.04 2.03 2.16 1x1nA1 PRO 276 HG3 -0.04 -0.12 0.13 -0.04 2.03 1.96 1x1nA1 PRO 276 HD2 -0.21 0.18 0.18 -0.04 3.68 3.79 1x1nA1 PRO 276 HD3 -0.17 0.04 0.06 -0.04 3.65 3.55 1x1nA1 ASP 277 H 0.09 0.13 0.01 -0.55 8.40 8.09 1x1nA1 ASP 277 HA 0.02 0.19 0.53 -0.75 4.63 4.61 1x1nA1 ASP 277 HB2 0.09 -0.01 0.16 -0.04 2.71 2.91 1x1nA1 ASP 277 HB3 0.04 0.10 0.03 -0.04 2.70 2.83 1x1nA1 ALA 278 H -0.00 0.18 -0.17 -0.55 8.40 7.86 1x1nA1 ALA 278 HA -0.06 0.01 0.23 -0.75 4.34 3.77 1x1nA1 ALA 278 HB3 -0.13 0.06 0.10 -0.04 1.41 1.40 1x1nA1 PHE 279 H 0.12 0.01 -0.28 -0.55 8.34 7.64 1x1nA1 PHE 279 HA -0.02 0.19 0.96 -0.75 4.62 5.00 1x1nA1 PHE 279 HB2 -0.03 -0.10 -0.01 -0.04 3.15 2.97 1x1nA1 PHE 279 HB3 -0.02 0.08 -0.07 -0.04 3.06 3.02 1x1nA1 PHE 279 HD2 -0.02 -0.00 -0.06 -0.04 7.28 7.15 1x1nA1 PHE 279 HE2 -0.02 -0.01 -0.00 -0.04 7.38 7.31 1x1nA1 PHE 279 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.23 1x1nA1 SER 280 H 0.06 0.20 0.09 -0.55 8.46 8.26 1x1nA1 SER 280 HA 0.03 0.03 0.30 -0.75 4.49 4.10 1x1nA1 SER 280 HB2 0.08 0.16 -0.17 -0.04 3.95 3.99 1x1nA1 SER 280 HB3 0.04 -0.01 0.25 -0.04 3.93 4.17 1x1nA1 GLU 281 H 0.01 -0.01 -0.70 -0.55 8.60 7.36 1x1nA1 GLU 281 HA 0.00 -0.06 0.25 -0.75 4.29 3.72 1x1nA1 GLU 281 HB2 0.01 0.19 0.01 -0.04 2.09 2.26 1x1nA1 GLU 281 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 1x1nA1 GLU 281 HG2 0.00 0.02 -0.03 -0.04 2.34 2.28 1x1nA1 GLU 281 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.29 1x1nA1 THR 282 H 0.02 0.57 -0.37 -0.55 8.28 7.96 1x1nA1 THR 282 HA -0.00 0.02 0.81 -0.75 4.39 4.46 1x1nA1 THR 282 HB 0.00 -0.06 0.01 -0.04 4.32 4.23 1x1nA1 THR 282 HG23 0.01 -0.02 0.00 -0.04 1.22 1.18 1x1nA1 GLY 283 H -0.04 -0.03 0.04 -0.55 8.43 7.86 1x1nA1 GLY 283 HA2 -0.07 0.11 0.35 -0.51 4.01 3.89 1x1nA1 GLY 283 HA3 -0.15 0.07 0.14 -0.51 4.01 3.56 1x1nA1 GLN 284 H -0.22 0.67 0.17 -0.55 8.47 8.54 1x1nA1 GLN 284 HA -0.02 0.19 0.86 -0.75 4.36 4.64 1x1nA1 GLN 284 HB2 -0.04 0.02 -0.18 -0.04 2.15 1.91 1x1nA1 GLN 284 HB3 -0.27 -0.14 0.09 -0.04 2.02 1.66 1x1nA1 GLN 284 HG2 0.41 -0.00 -0.19 -0.04 2.40 2.58 1x1nA1 GLN 284 HG3 0.13 0.09 -0.04 -0.04 2.39 2.53 1x1nA1 GLN 284 HE21 0.23 -0.03 -0.08 -0.04 6.97 7.05 1x1nA1 GLN 284 HE22 0.36 0.05 -0.10 -0.04 7.69 7.96 1x1nA1 LEU 285 H 0.01 0.25 0.04 -0.55 8.37 8.12 1x1nA1 LEU 285 HA -0.10 0.14 0.88 -0.75 4.35 4.51 1x1nA1 LEU 285 HB2 -0.01 -0.17 -0.20 -0.04 1.64 1.22 1x1nA1 LEU 285 HB3 0.02 0.06 0.08 -0.04 1.64 1.75 1x1nA1 LEU 285 HG 0.00 0.01 -0.31 -0.04 1.64 1.31 1x1nA1 LEU 285 HD13 -0.04 0.03 -0.24 -0.04 0.93 0.65 1x1nA1 LEU 285 HD23 -0.01 0.02 -0.37 -0.04 0.89 0.49 1x1nA1 TRP 286 H -0.11 0.19 0.13 -0.55 7.97 7.63 1x1nA1 TRP 286 HA -0.01 0.11 0.43 -0.75 4.62 4.40 1x1nA1 TRP 286 HB2 -0.02 -0.06 -0.20 -0.04 3.23 2.91 1x1nA1 TRP 286 HB3 0.01 0.01 -0.07 -0.04 3.23 3.13 1x1nA1 TRP 286 HD1 -0.01 0.04 -0.32 -0.04 7.22 6.88 1x1nA1 TRP 286 HE1 -0.04 0.01 -0.12 -0.04 10.20 10.01 1x1nA1 TRP 286 HE3 0.10 -0.02 -0.07 -0.04 7.59 7.55 1x1nA1 TRP 286 HZ2 -0.09 -0.00 -0.08 -0.04 7.44 7.23 1x1nA1 TRP 286 HZ3 -0.44 0.01 0.01 -0.04 7.13 6.67 1x1nA1 TRP 286 HH2 -1.03 -0.03 -0.02 -0.04 7.19 6.07 1x1nA1 GLY 287 H 0.08 0.63 0.07 -0.55 8.43 8.67 1x1nA1 GLY 287 HA2 -0.04 0.05 0.20 -0.51 4.01 3.70 1x1nA1 GLY 287 HA3 -0.00 0.14 0.26 -0.51 4.01 3.89 1x1nA1 SER 288 H 0.05 -0.02 -0.19 -0.55 8.46 7.76 1x1nA1 SER 288 HA -0.05 0.09 0.61 -0.75 4.49 4.38 1x1nA1 SER 288 HB2 -0.16 -0.14 0.01 -0.04 3.95 3.61 1x1nA1 SER 288 HB3 -0.07 0.28 0.04 -0.04 3.93 4.15 1x1nA1 PRO 289 HA -0.16 0.16 0.65 -0.51 4.44 4.57 1x1nA1 PRO 289 HB2 -0.05 0.04 -0.07 -0.04 2.28 2.16 1x1nA1 PRO 289 HB3 -0.06 0.03 0.10 -0.04 2.02 2.05 1x1nA1 PRO 289 HG2 -0.26 0.05 -0.10 -0.04 2.03 1.69 1x1nA1 PRO 289 HG3 -0.17 0.01 -0.05 -0.04 2.03 1.78 1x1nA1 PRO 289 HD2 -0.07 0.24 0.27 -0.04 3.68 4.08 1x1nA1 PRO 289 HD3 -0.04 0.06 0.23 -0.04 3.65 3.86 1x1nA1 LEU 290 H -0.11 0.20 0.24 -0.55 8.37 8.15 1x1nA1 LEU 290 HA -0.46 0.16 0.82 -0.75 4.35 4.11 1x1nA1 LEU 290 HB2 -0.06 -0.03 0.02 -0.04 1.64 1.54 1x1nA1 LEU 290 HB3 -0.14 0.04 -0.02 -0.04 1.64 1.48 1x1nA1 LEU 290 HG -0.22 0.04 -0.30 -0.04 1.64 1.11 1x1nA1 LEU 290 HD13 0.07 0.03 -0.33 -0.04 0.93 0.66 1x1nA1 LEU 290 HD23 -0.43 0.01 -0.13 -0.04 0.89 0.31 1x1nA1 TYR 291 H -0.46 0.14 0.12 -0.55 8.29 7.53 1x1nA1 TYR 291 HA -0.72 0.24 0.53 -0.75 4.56 3.85 1x1nA1 TYR 291 HB2 -1.74 -0.05 0.07 -0.04 3.06 1.30 1x1nA1 TYR 291 HB3 -1.34 0.03 -0.06 -0.04 2.98 1.58 1x1nA1 TYR 291 HD2 -0.71 0.05 -0.04 -0.04 7.15 6.40 1x1nA1 TYR 291 HE2 -0.18 0.06 -0.10 -0.04 6.85 6.59 1x1nA1 ASP 292 H -0.34 0.76 0.10 -0.55 8.40 8.37 1x1nA1 ASP 292 HA -0.00 0.08 0.70 -0.75 4.63 4.65 1x1nA1 ASP 292 HB2 -0.07 0.10 -0.29 -0.04 2.71 2.41 1x1nA1 ASP 292 HB3 -0.12 0.11 0.05 -0.04 2.70 2.71 1x1nA1 TRP 293 H 0.20 0.40 -0.07 -0.55 7.97 7.95 1x1nA1 TRP 293 HA 0.12 0.05 0.26 -0.75 4.62 4.29 1x1nA1 TRP 293 HB2 0.19 0.04 0.06 -0.04 3.23 3.47 1x1nA1 TRP 293 HB3 0.19 0.03 -0.04 -0.04 3.23 3.37 1x1nA1 TRP 293 HD1 0.08 0.06 0.01 -0.04 7.22 7.32 1x1nA1 TRP 293 HE1 -0.25 0.03 -0.00 -0.04 10.20 9.93 1x1nA1 TRP 293 HE3 0.30 -0.07 0.02 -0.04 7.59 7.80 1x1nA1 TRP 293 HZ2 0.08 0.04 -0.06 -0.04 7.44 7.46 1x1nA1 TRP 293 HZ3 -0.35 -0.02 -0.02 -0.04 7.13 6.71 1x1nA1 TRP 293 HH2 -1.06 0.05 -0.03 -0.04 7.19 6.11 1x1nA1 LYS 294 H 0.24 0.10 -0.15 -0.55 8.42 8.05 1x1nA1 LYS 294 HA 0.12 0.12 0.54 -0.75 4.32 4.35 1x1nA1 LYS 294 HB2 0.13 0.04 0.07 -0.04 1.87 2.07 1x1nA1 LYS 294 HB3 0.09 -0.04 0.05 -0.04 1.79 1.84 1x1nA1 LYS 294 HG2 0.04 0.02 -0.23 -0.04 1.46 1.25 1x1nA1 LYS 294 HG3 0.05 0.02 0.01 -0.04 1.46 1.50 1x1nA1 LYS 294 HD2 0.06 0.01 -0.01 -0.04 1.69 1.71 1x1nA1 LYS 294 HD3 0.06 -0.01 -0.02 -0.04 1.68 1.66 1x1nA1 LYS 294 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 1x1nA1 LYS 294 HE3 0.03 0.01 -0.05 -0.04 2.99 2.93 1x1nA1 ALA 295 H 0.04 0.10 -0.21 -0.55 8.40 7.77 1x1nA1 ALA 295 HA -0.02 0.06 0.44 -0.75 4.34 4.07 1x1nA1 ALA 295 HB3 -0.03 0.05 0.10 -0.04 1.41 1.48 1x1nA1 MET 296 H -0.01 0.51 -0.13 -0.55 8.47 8.30 1x1nA1 MET 296 HA -0.07 -0.01 0.36 -0.75 4.52 4.05 1x1nA1 MET 296 HB2 0.23 0.10 0.13 -0.04 2.15 2.58 1x1nA1 MET 296 HB3 0.21 -0.10 0.01 -0.04 2.03 2.11 1x1nA1 MET 296 HG2 -0.06 -0.10 0.03 -0.04 2.63 2.46 1x1nA1 MET 296 HG3 -0.16 0.25 0.02 -0.04 2.56 2.62 1x1nA1 MET 296 HE3 -0.66 0.05 -0.00 -0.04 2.10 1.44 1x1nA1 GLU 297 H -0.19 0.51 -0.21 -0.55 8.60 8.17 1x1nA1 GLU 297 HA -1.43 -0.02 0.36 -0.75 4.29 2.44 1x1nA1 GLU 297 HB2 -0.10 0.08 0.15 -0.04 2.09 2.17 1x1nA1 GLU 297 HB3 -0.09 0.13 0.11 -0.04 1.99 2.10 1x1nA1 GLU 297 HG2 -0.06 -0.03 0.05 -0.04 2.34 2.25 1x1nA1 GLU 297 HG3 0.07 0.01 0.01 -0.04 2.34 2.39 1x1nA1 LYS 298 H -0.14 0.33 -0.41 -0.55 8.42 7.66 1x1nA1 LYS 298 HA -0.07 0.03 0.37 -0.75 4.32 3.90 1x1nA1 LYS 298 HB2 -0.05 0.16 0.09 -0.04 1.87 2.03 1x1nA1 LYS 298 HB3 -0.03 -0.06 0.08 -0.04 1.79 1.73 1x1nA1 LYS 298 HG2 -0.04 0.25 0.15 -0.04 1.46 1.79 1x1nA1 LYS 298 HG3 -0.02 -0.08 0.06 -0.04 1.46 1.37 1x1nA1 LYS 298 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.65 1x1nA1 LYS 298 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 1x1nA1 LYS 298 HE2 0.00 0.00 -0.05 -0.04 2.99 2.90 1x1nA1 LYS 298 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1x1nA1 ASP 299 H -0.13 0.31 -0.25 -0.55 8.40 7.79 1x1nA1 ASP 299 HA -0.03 0.27 0.99 -0.75 4.63 5.10 1x1nA1 ASP 299 HB2 -0.00 0.01 0.19 -0.04 2.71 2.87 1x1nA1 ASP 299 HB3 -0.02 0.02 0.00 -0.04 2.70 2.66 1x1nA1 GLY 300 H -0.15 0.45 -0.26 -0.55 8.43 7.93 1x1nA1 GLY 300 HA2 0.02 0.07 0.30 -0.51 4.01 3.88 1x1nA1 GLY 300 HA3 0.05 0.09 0.42 -0.51 4.01 4.07 1x1nA1 PHE 301 H -0.30 0.54 -0.07 -0.55 8.34 7.96 1x1nA1 PHE 301 HA 0.17 -0.06 0.23 -0.75 4.62 4.21 1x1nA1 PHE 301 HB2 0.09 0.24 -0.01 -0.04 3.15 3.43 1x1nA1 PHE 301 HB3 0.22 -0.12 0.12 -0.04 3.06 3.24 1x1nA1 PHE 301 HD2 0.19 0.02 -0.20 -0.04 7.28 7.25 1x1nA1 PHE 301 HE2 0.14 0.03 -0.13 -0.04 7.38 7.39 1x1nA1 PHE 301 HZ -0.00 0.05 -0.08 -0.04 7.32 7.24 1x1nA1 SER 302 H 0.12 0.18 -0.24 -0.55 8.46 7.97 1x1nA1 SER 302 HA 0.13 0.16 0.20 -0.75 4.49 4.23 1x1nA1 SER 302 HB2 0.07 0.01 0.03 -0.04 3.95 4.03 1x1nA1 SER 302 HB3 0.07 0.25 0.08 -0.04 3.93 4.29 1x1nA1 TRP 303 H 0.31 0.05 -0.19 -0.55 7.97 7.59 1x1nA1 TRP 303 HA -0.03 0.12 0.34 -0.75 4.62 4.30 1x1nA1 TRP 303 HB2 -0.06 0.02 0.06 -0.04 3.23 3.21 1x1nA1 TRP 303 HB3 -0.08 -0.06 0.04 -0.04 3.23 3.09 1x1nA1 TRP 303 HD1 -0.04 0.03 0.00 -0.04 7.22 7.17 1x1nA1 TRP 303 HE1 0.02 0.05 -0.00 -0.04 10.20 10.23 1x1nA1 TRP 303 HE3 -0.71 -0.05 -0.27 -0.04 7.59 6.52 1x1nA1 TRP 303 HZ2 0.04 -0.10 -0.11 -0.04 7.44 7.24 1x1nA1 TRP 303 HZ3 -1.90 0.06 -0.09 -0.04 7.13 5.15 1x1nA1 TRP 303 HH2 -0.13 0.03 -0.12 -0.04 7.19 6.93 1x1nA1 TRP 304 H 0.59 0.05 -0.19 -0.55 7.97 7.87 1x1nA1 TRP 304 HA -0.10 0.05 0.48 -0.75 4.62 4.30 1x1nA1 TRP 304 HB2 0.25 -0.03 0.08 -0.04 3.23 3.49 1x1nA1 TRP 304 HB3 0.05 0.08 -0.07 -0.04 3.23 3.24 1x1nA1 TRP 304 HD1 -0.11 -0.07 -0.03 -0.04 7.22 6.97 1x1nA1 TRP 304 HE1 -1.62 -0.02 -0.03 -0.04 10.20 8.49 1x1nA1 TRP 304 HE3 0.03 -0.01 -0.03 -0.04 7.59 7.54 1x1nA1 TRP 304 HZ2 0.39 0.17 0.05 -0.04 7.44 8.00 1x1nA1 TRP 304 HZ3 0.23 0.02 -0.09 -0.04 7.13 7.25 1x1nA1 TRP 304 HH2 0.40 0.03 -0.03 -0.04 7.19 7.55 1x1nA1 VAL 305 H 0.24 0.58 -0.17 -0.55 8.24 8.35 1x1nA1 VAL 305 HA 0.12 0.03 0.43 -0.75 4.13 3.95 1x1nA1 VAL 305 HB 0.11 0.06 0.11 -0.04 2.12 2.36 1x1nA1 VAL 305 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.86 1x1nA1 VAL 305 HG23 0.14 0.04 -0.06 -0.04 0.95 1.03 1x1nA1 ARG 306 H -0.05 0.53 -0.13 -0.55 8.46 8.26 1x1nA1 ARG 306 HA -0.04 0.03 0.37 -0.75 4.34 3.94 1x1nA1 ARG 306 HB2 -0.25 0.10 0.13 -0.04 1.90 1.83 1x1nA1 ARG 306 HB3 -0.11 -0.05 -0.03 -0.04 1.80 1.57 1x1nA1 ARG 306 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 1x1nA1 ARG 306 HG3 -0.01 0.17 0.06 -0.04 1.67 1.84 1x1nA1 ARG 306 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1x1nA1 ARG 306 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 1x1nA1 ARG 307 H -0.50 0.47 -0.19 -0.55 8.46 7.69 1x1nA1 ARG 307 HA -0.53 -0.03 0.42 -0.75 4.34 3.45 1x1nA1 ARG 307 HB2 -1.39 0.00 0.08 -0.04 1.90 0.56 1x1nA1 ARG 307 HB3 -0.71 0.10 0.11 -0.04 1.80 1.25 1x1nA1 ARG 307 HG2 -0.47 0.02 -0.14 -0.04 1.67 1.03 1x1nA1 ARG 307 HG3 -0.65 -0.07 -0.02 -0.04 1.67 0.89 1x1nA1 ARG 307 HD2 -1.22 -0.07 -0.07 -0.04 3.22 1.82 1x1nA1 ARG 307 HD3 -1.31 0.03 -0.07 -0.04 3.22 1.83 1x1nA1 ILE 308 H -0.05 0.59 -0.18 -0.55 8.25 8.06 1x1nA1 ILE 308 HA -0.02 -0.01 0.38 -0.75 4.18 3.78 1x1nA1 ILE 308 HB 0.13 0.13 0.10 -0.04 1.89 2.20 1x1nA1 ILE 308 HG12 0.35 0.19 0.04 -0.04 1.49 2.03 1x1nA1 ILE 308 HG13 0.26 -0.05 -0.07 -0.04 1.21 1.31 1x1nA1 ILE 308 HG23 0.30 -0.00 -0.16 -0.04 0.93 1.03 1x1nA1 ILE 308 HD13 0.51 -0.02 -0.10 -0.04 0.88 1.22 1x1nA1 GLN 309 H -0.02 0.57 -0.11 -0.55 8.47 8.37 1x1nA1 GLN 309 HA 0.05 0.06 0.39 -0.75 4.36 4.10 1x1nA1 GLN 309 HB2 0.03 0.07 0.08 -0.04 2.15 2.29 1x1nA1 GLN 309 HB3 0.00 0.07 0.13 -0.04 2.02 2.19 1x1nA1 GLN 309 HG2 0.05 0.04 0.01 -0.04 2.40 2.46 1x1nA1 GLN 309 HG3 0.04 -0.04 -0.02 -0.04 2.39 2.33 1x1nA1 GLN 309 HE21 0.10 -0.06 -0.11 -0.04 6.97 6.86 1x1nA1 GLN 309 HE22 0.07 0.05 -0.05 -0.04 7.69 7.71 1x1nA1 ARG 310 H -0.13 0.51 -0.20 -0.55 8.46 8.09 1x1nA1 ARG 310 HA -0.04 -0.00 0.44 -0.75 4.34 3.98 1x1nA1 ARG 310 HB2 -0.26 -0.05 0.05 -0.04 1.90 1.60 1x1nA1 ARG 310 HB3 -0.39 0.14 0.12 -0.04 1.80 1.63 1x1nA1 ARG 310 HG2 -0.99 -0.12 -0.00 -0.04 1.67 0.52 1x1nA1 ARG 310 HG3 -0.48 0.05 -0.22 -0.04 1.67 0.98 1x1nA1 ARG 310 HD2 -0.13 -0.03 0.05 -0.04 3.22 3.07 1x1nA1 ARG 310 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.07 1x1nA1 ALA 311 H -0.23 0.51 -0.12 -0.55 8.40 8.01 1x1nA1 ALA 311 HA -0.30 -0.03 0.45 -0.75 4.34 3.71 1x1nA1 ALA 311 HB3 -0.62 0.01 0.03 -0.04 1.41 0.79 1x1nA1 THR 312 H 0.02 0.55 -0.23 -0.55 8.28 8.07 1x1nA1 THR 312 HA 0.23 0.24 0.51 -0.75 4.39 4.62 1x1nA1 THR 312 HB 0.15 -0.00 0.06 -0.04 4.32 4.49 1x1nA1 THR 312 HG23 0.28 0.05 -0.07 -0.04 1.22 1.44 1x1nA1 ASP 313 H 0.00 0.35 -0.24 -0.55 8.40 7.96 1x1nA1 ASP 313 HA 0.08 0.00 0.52 -0.75 4.63 4.48 1x1nA1 ASP 313 HB2 0.07 0.02 0.12 -0.04 2.71 2.88 1x1nA1 ASP 313 HB3 0.01 0.18 0.16 -0.04 2.70 3.02 1x1nA1 LEU 314 H -0.20 0.30 -0.35 -0.55 8.37 7.57 1x1nA1 LEU 314 HA 0.11 0.07 0.72 -0.75 4.35 4.50 1x1nA1 LEU 314 HB2 -1.33 0.10 0.11 -0.04 1.64 0.47 1x1nA1 LEU 314 HB3 -1.33 -0.12 -0.01 -0.04 1.64 0.14 1x1nA1 LEU 314 HG -0.31 0.14 -0.05 -0.04 1.64 1.38 1x1nA1 LEU 314 HD13 -0.55 -0.02 -0.06 -0.04 0.93 0.25 1x1nA1 LEU 314 HD23 -0.19 -0.02 -0.09 -0.04 0.89 0.55 1x1nA1 PHE 315 H -0.01 0.56 0.11 -0.55 8.34 8.45 1x1nA1 PHE 315 HA 0.26 0.10 0.97 -0.75 4.62 5.19 1x1nA1 PHE 315 HB2 0.27 0.03 -0.08 -0.04 3.15 3.33 1x1nA1 PHE 315 HB3 0.21 0.08 0.16 -0.04 3.06 3.46 1x1nA1 PHE 315 HD2 0.04 0.08 -0.13 -0.04 7.28 7.23 1x1nA1 PHE 315 HE2 -0.30 0.00 -0.04 -0.04 7.38 7.00 1x1nA1 PHE 315 HZ -0.32 -0.12 0.04 -0.04 7.32 6.88 1x1nA1 ASP 316 H 0.32 0.26 0.36 -0.55 8.40 8.79 1x1nA1 ASP 316 HA 0.18 0.13 0.70 -0.75 4.63 4.89 1x1nA1 ASP 316 HB2 0.17 -0.01 0.18 -0.04 2.71 3.01 1x1nA1 ASP 316 HB3 0.12 0.01 0.07 -0.04 2.70 2.86 1x1nA1 GLU 317 H 0.26 0.38 0.23 -0.55 8.60 8.93 1x1nA1 GLU 317 HA 0.01 0.18 0.57 -0.75 4.29 4.29 1x1nA1 GLU 317 HB2 -0.05 0.11 0.11 -0.04 2.09 2.21 1x1nA1 GLU 317 HB3 0.02 0.06 -0.04 -0.04 1.99 1.98 1x1nA1 GLU 317 HG2 0.10 -0.06 -0.17 -0.04 2.34 2.17 1x1nA1 GLU 317 HG3 0.04 -0.07 -0.22 -0.04 2.34 2.04 1x1nA1 PHE 318 H -0.36 0.59 0.27 -0.55 8.34 8.28 1x1nA1 PHE 318 HA -0.06 0.13 0.57 -0.75 4.62 4.51 1x1nA1 PHE 318 HB2 -0.05 -0.00 -0.35 -0.04 3.15 2.71 1x1nA1 PHE 318 HB3 -0.06 0.03 -0.20 -0.04 3.06 2.78 1x1nA1 PHE 318 HD2 0.19 0.06 -0.52 -0.04 7.28 6.97 1x1nA1 PHE 318 HE2 0.19 0.03 -0.22 -0.04 7.38 7.34 1x1nA1 PHE 318 HZ 0.16 -0.00 -0.14 -0.04 7.32 7.30 1x1nA1 ARG 319 H 0.13 0.59 0.26 -0.55 8.46 8.89 1x1nA1 ARG 319 HA 0.11 0.24 0.89 -0.75 4.34 4.82 1x1nA1 ARG 319 HB2 0.11 0.04 0.02 -0.04 1.90 2.03 1x1nA1 ARG 319 HB3 0.13 -0.08 0.06 -0.04 1.80 1.87 1x1nA1 ARG 319 HG2 0.14 0.00 -0.28 -0.04 1.67 1.49 1x1nA1 ARG 319 HG3 0.10 0.13 -0.27 -0.04 1.67 1.58 1x1nA1 ARG 319 HD2 0.08 0.00 -0.16 -0.04 3.22 3.10 1x1nA1 ARG 319 HD3 0.13 0.07 -0.22 -0.04 3.22 3.17 1x1nA1 ILE 320 H 0.25 0.62 0.30 -0.55 8.25 8.87 1x1nA1 ILE 320 HA 0.35 0.30 0.98 -0.75 4.18 5.05 1x1nA1 ILE 320 HB 0.63 -0.08 0.10 -0.04 1.89 2.51 1x1nA1 ILE 320 HG12 0.63 0.07 -0.10 -0.04 1.49 2.04 1x1nA1 ILE 320 HG13 0.54 0.00 -0.27 -0.04 1.21 1.43 1x1nA1 ILE 320 HG23 0.53 0.03 -0.22 -0.04 0.93 1.24 1x1nA1 ILE 320 HD13 0.63 -0.00 -0.10 -0.04 0.88 1.37 1x1nA1 ASP 321 H 0.23 0.68 0.17 -0.55 8.40 8.93 1x1nA1 ASP 321 HA 0.17 -0.03 0.55 -0.75 4.63 4.56 1x1nA1 ASP 321 HB2 0.16 0.00 -0.01 -0.04 2.71 2.82 1x1nA1 ASP 321 HB3 0.12 0.00 0.13 -0.04 2.70 2.91 1x1nA1 HIS 322 H 0.21 0.10 0.21 -0.55 8.41 8.39 1x1nA1 HIS 322 HA 0.18 0.04 0.40 -0.75 4.63 4.50 1x1nA1 HIS 322 HB2 0.08 -0.03 -0.08 -0.04 3.26 3.20 1x1nA1 HIS 322 HB3 0.05 0.12 0.26 -0.04 3.20 3.59 1x1nA1 HIS 322 HD2 0.33 0.01 0.13 -0.04 6.97 7.40 1x1nA1 HIS 322 HE1 0.38 0.05 0.04 -0.04 7.75 8.17 1x1nA1 PHE 323 H 0.28 0.31 0.07 -0.55 8.34 8.44 1x1nA1 PHE 323 HA 0.07 0.11 0.32 -0.75 4.62 4.36 1x1nA1 PHE 323 HB2 0.16 0.09 0.19 -0.04 3.15 3.56 1x1nA1 PHE 323 HB3 0.07 0.14 0.04 -0.04 3.06 3.27 1x1nA1 PHE 323 HD2 0.19 0.01 -0.17 -0.04 7.28 7.27 1x1nA1 PHE 323 HE2 -0.19 0.03 -0.10 -0.04 7.38 7.07 1x1nA1 PHE 323 HZ -0.41 0.06 -0.18 -0.04 7.32 6.75 1x1nA1 ARG 324 H 0.03 0.12 -0.27 -0.55 8.46 7.78 1x1nA1 ARG 324 HA 0.04 0.01 0.45 -0.75 4.34 4.08 1x1nA1 ARG 324 HB2 -0.00 -0.07 0.14 -0.04 1.90 1.93 1x1nA1 ARG 324 HB3 0.02 0.05 0.11 -0.04 1.80 1.94 1x1nA1 ARG 324 HG2 -0.11 0.05 0.02 -0.04 1.67 1.60 1x1nA1 ARG 324 HG3 -0.81 -0.06 -0.02 -0.04 1.67 0.74 1x1nA1 ARG 324 HD2 0.37 -0.03 0.00 -0.04 3.22 3.53 1x1nA1 ARG 324 HD3 0.19 0.25 -0.27 -0.04 3.22 3.35 1x1nA1 GLY 325 H -0.32 0.47 -0.30 -0.55 8.43 7.73 1x1nA1 GLY 325 HA2 0.27 0.16 0.36 -0.51 4.01 4.29 1x1nA1 GLY 325 HA3 0.00 0.06 0.28 -0.51 4.01 3.84 1x1nA1 PHE 326 H -0.40 0.55 -0.31 -0.55 8.34 7.63 1x1nA1 PHE 326 HA -0.43 0.08 0.61 -0.75 4.62 4.11 1x1nA1 PHE 326 HB2 -0.63 0.11 0.03 -0.04 3.15 2.62 1x1nA1 PHE 326 HB3 -0.38 -0.07 0.03 -0.04 3.06 2.59 1x1nA1 PHE 326 HD2 -1.05 0.02 0.04 -0.04 7.28 6.25 1x1nA1 PHE 326 HE2 -0.43 -0.01 -0.05 -0.04 7.38 6.85 1x1nA1 PHE 326 HZ -0.26 0.05 -0.06 -0.04 7.32 7.00 1x1nA1 ALA 327 H -0.04 0.36 -0.17 -0.55 8.40 8.00 1x1nA1 ALA 327 HA -0.02 0.10 0.77 -0.75 4.34 4.43 1x1nA1 ALA 327 HB3 -0.00 -0.00 -0.00 -0.04 1.41 1.36 1x1nA1 GLY 328 H 0.11 0.68 0.24 -0.55 8.43 8.91 1x1nA1 GLY 328 HA2 0.20 0.23 0.73 -0.51 4.01 4.65 1x1nA1 GLY 328 HA3 0.13 -0.09 0.32 -0.51 4.01 3.86 1x1nA1 PHE 329 H 0.13 0.61 0.30 -0.55 8.34 8.82 1x1nA1 PHE 329 HA 0.57 0.12 0.99 -0.75 4.62 5.55 1x1nA1 PHE 329 HB2 0.45 0.01 0.08 -0.04 3.15 3.65 1x1nA1 PHE 329 HB3 0.40 0.11 -0.03 -0.04 3.06 3.50 1x1nA1 PHE 329 HD2 0.21 0.08 -0.27 -0.04 7.28 7.26 1x1nA1 PHE 329 HE2 0.24 0.07 -0.20 -0.04 7.38 7.44 1x1nA1 PHE 329 HZ 0.31 -0.03 -0.06 -0.04 7.32 7.50 1x1nA1 TRP 330 H 0.24 0.19 0.23 -0.55 7.97 8.08 1x1nA1 TRP 330 HA -0.74 0.14 0.63 -0.75 4.62 3.90 1x1nA1 TRP 330 HB2 -1.57 -0.06 0.07 -0.04 3.23 1.62 1x1nA1 TRP 330 HB3 -0.56 0.32 0.16 -0.04 3.23 3.10 1x1nA1 TRP 330 HD1 -0.44 -0.13 -0.60 -0.04 7.22 6.01 1x1nA1 TRP 330 HE1 -0.27 0.22 -0.32 -0.04 10.20 9.80 1x1nA1 TRP 330 HE3 -2.41 -0.05 -0.25 -0.04 7.59 4.84 1x1nA1 TRP 330 HZ2 -0.17 0.32 -0.15 -0.04 7.44 7.39 1x1nA1 TRP 330 HZ3 -0.26 -0.08 -0.12 -0.04 7.13 6.64 1x1nA1 TRP 330 HH2 -0.11 0.06 -0.05 -0.04 7.19 7.06 1x1nA1 ALA 331 H -0.93 0.56 0.30 -0.55 8.40 7.79 1x1nA1 ALA 331 HA -0.22 0.29 0.90 -0.75 4.34 4.56 1x1nA1 ALA 331 HB3 -0.17 -0.01 -0.04 -0.04 1.41 1.15 1x1nA1 VAL 332 H -0.26 0.70 0.24 -0.55 8.24 8.38 1x1nA1 VAL 332 HA -0.37 0.26 0.99 -0.75 4.13 4.26 1x1nA1 VAL 332 HB -0.13 -0.05 -0.04 -0.04 2.12 1.86 1x1nA1 VAL 332 HG13 -0.08 0.14 -0.08 -0.04 0.97 0.91 1x1nA1 VAL 332 HG23 -0.10 -0.01 -0.27 -0.04 0.95 0.53 1x1nA1 PRO 333 HA -0.09 0.17 0.64 -0.51 4.44 4.64 1x1nA1 PRO 333 HB2 -0.07 -0.08 0.10 -0.04 2.28 2.19 1x1nA1 PRO 333 HB3 -0.07 0.03 0.13 -0.04 2.02 2.07 1x1nA1 PRO 333 HG2 -0.10 0.00 0.04 -0.04 2.03 1.93 1x1nA1 PRO 333 HG3 -0.12 0.03 0.05 -0.04 2.03 1.95 1x1nA1 PRO 333 HD2 -0.15 0.30 0.23 -0.04 3.68 4.01 1x1nA1 PRO 333 HD3 -0.25 0.16 0.19 -0.04 3.65 3.70 1x1nA1 SER 334 H -0.05 0.48 0.21 -0.55 8.46 8.56 1x1nA1 SER 334 HA -0.07 0.11 0.06 -0.75 4.49 3.83 1x1nA1 SER 334 HB2 -0.02 -0.03 -0.03 -0.04 3.95 3.83 1x1nA1 SER 334 HB3 -0.11 -0.08 -0.35 -0.04 3.93 3.35 1x1nA1 GLU 335 H -0.03 -0.02 -0.34 -0.55 8.60 7.67 1x1nA1 GLU 335 HA -0.03 0.09 0.49 -0.75 4.29 4.09 1x1nA1 GLU 335 HB2 -0.05 -0.02 0.02 -0.04 2.09 2.00 1x1nA1 GLU 335 HB3 -0.05 -0.02 0.04 -0.04 1.99 1.93 1x1nA1 GLU 335 HG2 -0.04 0.04 -0.11 -0.04 2.34 2.20 1x1nA1 GLU 335 HG3 -0.04 -0.02 -0.06 -0.04 2.34 2.17 1x1nA1 GLU 336 H -0.04 0.44 -0.25 -0.55 8.60 8.20 1x1nA1 GLU 336 HA -0.03 -0.05 0.33 -0.75 4.29 3.78 1x1nA1 GLU 336 HB2 -0.04 0.17 0.02 -0.04 2.09 2.20 1x1nA1 GLU 336 HB3 -0.03 -0.17 0.12 -0.04 1.99 1.88 1x1nA1 GLU 336 HG2 -0.06 0.01 0.07 -0.04 2.34 2.31 1x1nA1 GLU 336 HG3 -0.06 0.12 0.10 -0.04 2.34 2.45 1x1nA1 LYS 337 H -0.02 0.01 0.19 -0.55 8.42 8.05 1x1nA1 LYS 337 HA -0.02 0.26 0.73 -0.75 4.32 4.54 1x1nA1 LYS 337 HB2 -0.01 -0.07 0.07 -0.04 1.87 1.82 1x1nA1 LYS 337 HB3 -0.01 -0.00 0.13 -0.04 1.79 1.86 1x1nA1 LYS 337 HG2 -0.02 0.12 -0.08 -0.04 1.46 1.44 1x1nA1 LYS 337 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 1x1nA1 LYS 337 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 1x1nA1 LYS 337 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1x1nA1 LYS 337 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.91 1x1nA1 LYS 337 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.95 1x1nA1 ILE 338 H -0.01 0.08 0.02 -0.55 8.25 7.79 1x1nA1 ILE 338 HA 0.00 0.23 0.65 -0.75 4.18 4.31 1x1nA1 ILE 338 HB 0.01 -0.16 0.08 -0.04 1.89 1.78 1x1nA1 ILE 338 HG12 0.00 -0.06 -0.01 -0.04 1.49 1.38 1x1nA1 ILE 338 HG13 0.01 -0.08 -0.11 -0.04 1.21 0.99 1x1nA1 ILE 338 HG23 0.01 0.04 -0.12 -0.04 0.93 0.81 1x1nA1 ILE 338 HD13 0.01 0.02 -0.03 -0.04 0.88 0.84 1x1nA1 ALA 339 H 0.01 0.11 -0.04 -0.55 8.40 7.94 1x1nA1 ALA 339 HA 0.09 0.26 0.28 -0.75 4.34 4.21 1x1nA1 ALA 339 HB3 0.01 -0.02 -0.28 -0.04 1.41 1.09 1x1nA1 ILE 340 H 0.05 -0.02 -0.22 -0.55 8.25 7.51 1x1nA1 ILE 340 HA 0.10 0.03 0.30 -0.75 4.18 3.85 1x1nA1 ILE 340 HB 0.04 -0.05 0.04 -0.04 1.89 1.88 1x1nA1 ILE 340 HG12 0.02 -0.17 0.07 -0.04 1.49 1.37 1x1nA1 ILE 340 HG13 0.02 0.04 0.01 -0.04 1.21 1.23 1x1nA1 ILE 340 HG23 0.05 0.02 -0.09 -0.04 0.93 0.87 1x1nA1 ILE 340 HD13 0.01 -0.01 0.05 -0.04 0.88 0.89 1x1nA1 LEU 341 H 0.05 0.05 -0.19 -0.55 8.37 7.72 1x1nA1 LEU 341 HA 0.03 0.07 0.62 -0.75 4.35 4.32 1x1nA1 LEU 341 HB2 -0.00 -0.08 0.10 -0.04 1.64 1.61 1x1nA1 LEU 341 HB3 -0.04 0.02 0.16 -0.04 1.64 1.74 1x1nA1 LEU 341 HG -0.02 0.02 0.05 -0.04 1.64 1.64 1x1nA1 LEU 341 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.86 1x1nA1 LEU 341 HD23 -0.08 0.01 -0.09 -0.04 0.89 0.69 1x1nA1 GLY 342 H -0.12 0.35 0.35 -0.55 8.43 8.46 1x1nA1 GLY 342 HA2 -0.57 0.10 0.57 -0.51 4.01 3.60 1x1nA1 GLY 342 HA3 -1.24 0.06 0.28 -0.51 4.01 2.59 1x1nA1 ARG 343 H -1.13 0.54 0.35 -0.55 8.46 7.67 1x1nA1 ARG 343 HA -0.43 0.11 0.77 -0.75 4.34 4.03 1x1nA1 ARG 343 HB2 -0.31 -0.02 0.02 -0.04 1.90 1.55 1x1nA1 ARG 343 HB3 -0.16 0.12 0.01 -0.04 1.80 1.73 1x1nA1 ARG 343 HG2 -0.21 0.00 -0.27 -0.04 1.67 1.15 1x1nA1 ARG 343 HG3 -0.12 -0.03 -0.02 -0.04 1.67 1.46 1x1nA1 ARG 343 HD2 -0.03 0.05 0.25 -0.04 3.22 3.45 1x1nA1 ARG 343 HD3 -0.03 -0.03 0.07 -0.04 3.22 3.19 1x1nA1 TRP 344 H 0.24 0.12 0.15 -0.55 7.97 7.93 1x1nA1 TRP 344 HA 0.05 0.18 0.71 -0.75 4.62 4.81 1x1nA1 TRP 344 HB2 0.09 -0.03 0.12 -0.04 3.23 3.37 1x1nA1 TRP 344 HB3 0.05 0.03 -0.06 -0.04 3.23 3.20 1x1nA1 TRP 344 HD1 0.31 0.00 0.02 -0.04 7.22 7.51 1x1nA1 TRP 344 HE1 -0.05 0.03 -0.04 -0.04 10.20 10.10 1x1nA1 TRP 344 HE3 0.14 0.02 -0.41 -0.04 7.59 7.31 1x1nA1 TRP 344 HZ2 -0.14 0.04 -0.02 -0.04 7.44 7.27 1x1nA1 TRP 344 HZ3 0.22 0.17 -0.19 -0.04 7.13 7.28 1x1nA1 TRP 344 HH2 0.09 0.02 0.01 -0.04 7.19 7.27 1x1nA1 LYS 345 H -0.19 0.78 0.39 -0.55 8.42 8.84 1x1nA1 LYS 345 HA -0.13 0.14 0.90 -0.75 4.32 4.47 1x1nA1 LYS 345 HB2 -1.83 0.00 -0.00 -0.04 1.87 -0.00 1x1nA1 LYS 345 HB3 -0.35 -0.01 0.04 -0.04 1.79 1.43 1x1nA1 LYS 345 HG2 -0.38 0.07 -0.25 -0.04 1.46 0.86 1x1nA1 LYS 345 HG3 -0.35 -0.02 -0.08 -0.04 1.46 0.97 1x1nA1 LYS 345 HD2 -0.09 -0.02 -0.02 -0.04 1.69 1.52 1x1nA1 LYS 345 HD3 -0.14 0.05 -0.13 -0.04 1.68 1.42 1x1nA1 LYS 345 HE2 -0.19 0.02 -0.08 -0.04 2.99 2.70 1x1nA1 LYS 345 HE3 -0.06 -0.02 -0.07 -0.04 2.99 2.79 1x1nA1 VAL 346 H -0.03 0.11 0.14 -0.55 8.24 7.91 1x1nA1 VAL 346 HA 0.04 0.08 0.57 -0.75 4.13 4.06 1x1nA1 VAL 346 HB 0.06 -0.05 0.15 -0.04 2.12 2.24 1x1nA1 VAL 346 HG13 0.03 0.07 -0.06 -0.04 0.97 0.98 1x1nA1 VAL 346 HG23 0.02 -0.02 0.06 -0.04 0.95 0.97 1x1nA1 GLY 347 H 0.09 0.57 0.11 -0.55 8.43 8.66 1x1nA1 GLY 347 HA2 0.18 0.03 0.37 -0.51 4.01 4.08 1x1nA1 GLY 347 HA3 0.02 0.04 -0.21 -0.51 4.01 3.35 1x1nA1 PRO 348 HA -0.14 0.04 0.33 -0.51 4.44 4.17 1x1nA1 PRO 348 HB2 -0.62 -0.01 -0.00 -0.04 2.28 1.60 1x1nA1 PRO 348 HB3 -0.54 -0.05 0.10 -0.04 2.02 1.48 1x1nA1 PRO 348 HG2 -0.90 0.08 0.16 -0.04 2.03 1.33 1x1nA1 PRO 348 HG3 -2.95 -0.01 0.09 -0.04 2.03 -0.88 1x1nA1 PRO 348 HD2 -0.77 0.17 0.28 -0.04 3.68 3.33 1x1nA1 PRO 348 HD3 -2.57 0.04 0.19 -0.04 3.65 1.27 1x1nA1 GLY 349 H -0.27 0.61 -0.05 -0.55 8.43 8.18 1x1nA1 GLY 349 HA2 -0.08 0.04 0.25 -0.51 4.01 3.71 1x1nA1 GLY 349 HA3 -0.07 0.02 0.43 -0.51 4.01 3.88 1x1nA1 LYS 350 H -0.02 0.14 0.17 -0.55 8.42 8.15 1x1nA1 LYS 350 HA 0.12 0.04 0.24 -0.75 4.32 3.97 1x1nA1 LYS 350 HB2 -0.00 0.01 0.12 -0.04 1.87 1.96 1x1nA1 LYS 350 HB3 -0.00 0.04 0.09 -0.04 1.79 1.87 1x1nA1 LYS 350 HG2 0.01 -0.06 -0.12 -0.04 1.46 1.26 1x1nA1 LYS 350 HG3 0.01 0.02 -0.00 -0.04 1.46 1.44 1x1nA1 LYS 350 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 1x1nA1 LYS 350 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1x1nA1 LYS 350 HE2 -0.01 0.04 -0.06 -0.04 2.99 2.92 1x1nA1 LYS 350 HE3 -0.01 0.12 0.02 -0.04 2.99 3.07 1x1nA1 PRO 351 HA -0.00 0.03 0.45 -0.51 4.44 4.41 1x1nA1 PRO 351 HB2 0.11 0.08 -0.04 -0.04 2.28 2.40 1x1nA1 PRO 351 HB3 0.14 0.02 0.06 -0.04 2.02 2.20 1x1nA1 PRO 351 HG2 0.05 0.09 0.06 -0.04 2.03 2.19 1x1nA1 PRO 351 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 1x1nA1 PRO 351 HD2 -0.05 0.34 -0.10 -0.04 3.68 3.83 1x1nA1 PRO 351 HD3 -0.01 0.00 0.13 -0.04 3.65 3.73 1x1nA1 LEU 352 H -0.51 0.47 -0.38 -0.55 8.37 7.40 1x1nA1 LEU 352 HA -1.69 0.03 0.45 -0.75 4.35 2.38 1x1nA1 LEU 352 HB2 -1.33 -0.05 0.03 -0.04 1.64 0.25 1x1nA1 LEU 352 HB3 -1.13 0.18 0.06 -0.04 1.64 0.71 1x1nA1 LEU 352 HG -1.41 0.04 -0.35 -0.04 1.64 -0.12 1x1nA1 LEU 352 HD13 -0.60 -0.02 -0.02 -0.04 0.93 0.25 1x1nA1 LEU 352 HD23 -1.61 -0.00 -0.05 -0.04 0.89 -0.81 1x1nA1 PHE 353 H -0.32 0.27 -0.11 -0.55 8.34 7.62 1x1nA1 PHE 353 HA -0.20 0.05 0.42 -0.75 4.62 4.13 1x1nA1 PHE 353 HB2 -0.17 0.08 0.11 -0.04 3.15 3.13 1x1nA1 PHE 353 HB3 -0.12 0.06 0.05 -0.04 3.06 3.00 1x1nA1 PHE 353 HD2 -0.25 0.03 -0.07 -0.04 7.28 6.96 1x1nA1 PHE 353 HE2 -0.49 -0.02 -0.10 -0.04 7.38 6.73 1x1nA1 PHE 353 HZ -1.47 -0.03 -0.07 -0.04 7.32 5.71 1x1nA1 ASP 354 H -0.02 0.51 -0.09 -0.55 8.40 8.25 1x1nA1 ASP 354 HA 0.03 0.06 0.50 -0.75 4.63 4.47 1x1nA1 ASP 354 HB2 0.01 0.07 0.12 -0.04 2.71 2.88 1x1nA1 ASP 354 HB3 0.03 -0.02 -0.02 -0.04 2.70 2.66 1x1nA1 ALA 355 H -0.05 0.49 -0.24 -0.55 8.40 8.06 1x1nA1 ALA 355 HA 0.08 0.01 0.44 -0.75 4.34 4.11 1x1nA1 ALA 355 HB3 0.19 0.06 0.07 -0.04 1.41 1.68 1x1nA1 ILE 356 H -0.07 0.45 -0.13 -0.55 8.25 7.95 1x1nA1 ILE 356 HA 0.06 0.01 0.47 -0.75 4.18 3.96 1x1nA1 ILE 356 HB -0.01 0.06 0.14 -0.04 1.89 2.04 1x1nA1 ILE 356 HG12 0.06 -0.03 -0.08 -0.04 1.49 1.40 1x1nA1 ILE 356 HG13 -0.11 0.08 -0.01 -0.04 1.21 1.13 1x1nA1 ILE 356 HG23 0.11 0.02 -0.16 -0.04 0.93 0.85 1x1nA1 ILE 356 HD13 -0.29 -0.04 -0.16 -0.04 0.88 0.35 1x1nA1 LEU 357 H 0.04 0.60 -0.13 -0.55 8.37 8.33 1x1nA1 LEU 357 HA 0.05 0.21 0.35 -0.75 4.35 4.21 1x1nA1 LEU 357 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 1x1nA1 LEU 357 HB3 0.04 0.08 0.17 -0.04 1.64 1.88 1x1nA1 LEU 357 HG 0.03 -0.01 -0.27 -0.04 1.64 1.35 1x1nA1 LEU 357 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 1x1nA1 LEU 357 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1x1nA1 GLN 358 H 0.04 0.50 -0.20 -0.55 8.47 8.27 1x1nA1 GLN 358 HA 0.04 -0.02 0.35 -0.75 4.36 3.98 1x1nA1 GLN 358 HB2 0.04 -0.00 0.12 -0.04 2.15 2.26 1x1nA1 GLN 358 HB3 0.05 0.10 0.16 -0.04 2.02 2.29 1x1nA1 GLN 358 HG2 0.04 -0.06 -0.01 -0.04 2.40 2.33 1x1nA1 GLN 358 HG3 0.04 0.02 -0.14 -0.04 2.39 2.27 1x1nA1 GLN 358 HE21 0.03 -0.04 0.00 -0.04 6.97 6.92 1x1nA1 GLN 358 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 1x1nA1 ALA 359 H 0.05 0.40 -0.26 -0.55 8.40 8.05 1x1nA1 ALA 359 HA 0.05 0.03 0.50 -0.75 4.34 4.16 1x1nA1 ALA 359 HB3 0.06 -0.02 0.09 -0.04 1.41 1.49 1x1nA1 VAL 360 H 0.06 0.64 0.07 -0.55 8.24 8.45 1x1nA1 VAL 360 HA 0.06 0.09 0.68 -0.75 4.13 4.20 1x1nA1 VAL 360 HB 0.09 0.15 -0.00 -0.04 2.12 2.31 1x1nA1 VAL 360 HG13 0.10 -0.02 -0.12 -0.04 0.97 0.89 1x1nA1 VAL 360 HG23 0.07 -0.05 -0.10 -0.04 0.95 0.84 1x1nA1 GLY 361 H 0.05 0.33 0.03 -0.55 8.43 8.30 1x1nA1 GLY 361 HA2 0.04 0.05 0.35 -0.51 4.01 3.94 1x1nA1 GLY 361 HA3 0.05 0.08 0.73 -0.51 4.01 4.36 1x1nA1 LYS 362 H 0.04 0.06 0.13 -0.55 8.42 8.10 1x1nA1 LYS 362 HA 0.03 0.03 0.43 -0.75 4.32 4.05 1x1nA1 LYS 362 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 1x1nA1 LYS 362 HB3 0.02 -0.03 0.15 -0.04 1.79 1.89 1x1nA1 LYS 362 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.32 1x1nA1 LYS 362 HG3 0.01 0.04 -0.49 -0.04 1.46 0.98 1x1nA1 LYS 362 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.66 1x1nA1 LYS 362 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 1x1nA1 LYS 362 HE2 -0.02 -0.03 -0.26 -0.04 2.99 2.64 1x1nA1 LYS 362 HE3 -0.03 0.07 -0.07 -0.04 2.99 2.92 1x1nA1 ILE 363 H 0.02 0.20 0.17 -0.55 8.25 8.09 1x1nA1 ILE 363 HA 0.02 0.19 0.69 -0.75 4.18 4.33 1x1nA1 ILE 363 HB 0.03 -0.08 -0.04 -0.04 1.89 1.75 1x1nA1 ILE 363 HG12 0.16 0.04 -0.17 -0.04 1.49 1.48 1x1nA1 ILE 363 HG13 0.09 0.13 -0.92 -0.04 1.21 0.46 1x1nA1 ILE 363 HG23 -0.08 0.00 -0.31 -0.04 0.93 0.51 1x1nA1 ILE 363 HD13 0.15 -0.02 -0.22 -0.04 0.88 0.76 1x1nA1 ASN 364 H -0.04 0.28 0.10 -0.55 8.53 8.32 1x1nA1 ASN 364 HA -0.09 0.15 0.80 -0.75 4.76 4.87 1x1nA1 ASN 364 HB2 -0.03 0.03 0.09 -0.04 2.88 2.92 1x1nA1 ASN 364 HB3 -0.05 -0.04 0.17 -0.04 2.79 2.82 1x1nA1 ASN 364 HD21 -0.04 0.01 -0.11 -0.04 7.03 6.85 1x1nA1 ASN 364 HD22 -0.02 -0.02 -0.08 -0.04 7.74 7.58 1x1nA1 ILE 365 H -0.16 0.33 0.09 -0.55 8.25 7.96 1x1nA1 ILE 365 HA -0.46 0.26 0.82 -0.75 4.18 4.04 1x1nA1 ILE 365 HB -0.12 0.02 0.06 -0.04 1.89 1.82 1x1nA1 ILE 365 HG12 -0.44 0.01 -0.12 -0.04 1.49 0.90 1x1nA1 ILE 365 HG13 -0.28 -0.02 -0.36 -0.04 1.21 0.50 1x1nA1 ILE 365 HG23 0.09 -0.03 -0.22 -0.04 0.93 0.73 1x1nA1 ILE 365 HD13 0.20 -0.01 -0.09 -0.04 0.88 0.95 1x1nA1 ILE 366 H -0.10 0.63 0.23 -0.55 8.25 8.46 1x1nA1 ILE 366 HA -0.11 0.31 0.84 -0.75 4.18 4.46 1x1nA1 ILE 366 HB 0.02 -0.14 -0.09 -0.04 1.89 1.65 1x1nA1 ILE 366 HG12 0.00 -0.02 -0.20 -0.04 1.49 1.23 1x1nA1 ILE 366 HG13 -0.05 0.12 -0.24 -0.04 1.21 1.00 1x1nA1 ILE 366 HG23 0.03 -0.01 -0.32 -0.04 0.93 0.59 1x1nA1 ILE 366 HD13 -0.04 0.00 -0.35 -0.04 0.88 0.46 1x1nA1 ALA 367 H -0.22 0.89 0.17 -0.55 8.40 8.68 1x1nA1 ALA 367 HA -0.15 0.06 0.74 -0.75 4.34 4.24 1x1nA1 ALA 367 HB3 -0.94 0.01 -0.06 -0.04 1.41 0.38 1x1nA1 GLU 368 H 0.15 0.50 0.24 -0.55 8.60 8.94 1x1nA1 GLU 368 HA 0.06 0.07 0.66 -0.75 4.29 4.33 1x1nA1 GLU 368 HB2 0.12 0.09 0.00 -0.04 2.09 2.26 1x1nA1 GLU 368 HB3 0.16 -0.15 0.36 -0.04 1.99 2.32 1x1nA1 GLU 368 HG2 0.06 0.02 0.03 -0.04 2.34 2.42 1x1nA1 GLU 368 HG3 0.07 0.03 0.01 -0.04 2.34 2.41 1x1nA1 ASP 369 H 0.05 0.16 0.13 -0.55 8.40 8.19 1x1nA1 ASP 369 HA 0.09 0.12 0.81 -0.75 4.63 4.89 1x1nA1 ASP 369 HB2 0.02 0.00 0.11 -0.04 2.71 2.81 1x1nA1 ASP 369 HB3 -0.00 0.03 -0.25 -0.04 2.70 2.44 1x1nA1 LEU 370 H 0.09 -0.03 -0.05 -0.55 8.37 7.83 1x1nA1 LEU 370 HA 0.10 0.20 0.62 -0.75 4.35 4.52 1x1nA1 LEU 370 HB2 0.06 -0.02 -0.03 -0.04 1.64 1.61 1x1nA1 LEU 370 HB3 0.02 -0.03 0.09 -0.04 1.64 1.67 1x1nA1 LEU 370 HG 0.09 -0.11 -0.01 -0.04 1.64 1.56 1x1nA1 LEU 370 HD13 0.09 -0.00 -0.06 -0.04 0.93 0.92 1x1nA1 LEU 370 HD23 0.23 0.04 -0.11 -0.04 0.89 1.01 1x1nA1 GLY 371 H -0.03 0.06 0.11 -0.55 8.43 8.02 1x1nA1 GLY 371 HA2 -0.05 0.00 0.31 -0.51 4.01 3.76 1x1nA1 GLY 371 HA3 0.02 0.09 0.42 -0.51 4.01 4.03 1x1nA1 VAL 372 H 0.03 0.09 0.12 -0.55 8.24 7.93 1x1nA1 VAL 372 HA 0.01 0.08 0.57 -0.75 4.13 4.04 1x1nA1 VAL 372 HB 0.03 -0.01 0.10 -0.04 2.12 2.20 1x1nA1 VAL 372 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.92 1x1nA1 VAL 372 HG23 0.05 -0.00 0.08 -0.04 0.95 1.03 1x1nA1 ILE 373 H -0.01 0.24 0.23 -0.55 8.25 8.17 1x1nA1 ILE 373 HA -0.03 0.15 0.79 -0.75 4.18 4.34 1x1nA1 ILE 373 HB -0.00 -0.12 0.10 -0.04 1.89 1.83 1x1nA1 ILE 373 HG12 -0.00 0.16 -0.00 -0.04 1.49 1.60 1x1nA1 ILE 373 HG13 -0.02 -0.06 -0.12 -0.04 1.21 0.97 1x1nA1 ILE 373 HG23 0.05 0.03 -0.25 -0.04 0.93 0.71 1x1nA1 ILE 373 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 1x1nA1 THR 374 H -0.10 0.10 0.15 -0.55 8.28 7.88 1x1nA1 THR 374 HA -0.09 0.26 0.75 -0.75 4.39 4.56 1x1nA1 THR 374 HB -0.15 -0.09 0.13 -0.04 4.32 4.17 1x1nA1 THR 374 HG23 -0.27 0.04 -0.07 -0.04 1.22 0.88 1x1nA1 GLU 375 H -0.07 0.20 0.18 -0.55 8.60 8.37 1x1nA1 GLU 375 HA -0.04 0.13 0.38 -0.75 4.29 4.01 1x1nA1 GLU 375 HB2 -0.04 0.08 0.13 -0.04 2.09 2.23 1x1nA1 GLU 375 HB3 -0.05 -0.02 0.17 -0.04 1.99 2.05 1x1nA1 GLU 375 HG2 -0.03 0.05 -0.01 -0.04 2.34 2.31 1x1nA1 GLU 375 HG3 -0.03 -0.01 -0.26 -0.04 2.34 2.00 1x1nA1 ASP 376 H -0.06 0.10 -0.11 -0.55 8.40 7.78 1x1nA1 ASP 376 HA -0.02 0.11 0.44 -0.75 4.63 4.40 1x1nA1 ASP 376 HB2 -0.03 0.08 0.04 -0.04 2.71 2.76 1x1nA1 ASP 376 HB3 -0.04 0.04 0.08 -0.04 2.70 2.74 1x1nA1 VAL 377 H -0.03 0.21 -0.39 -0.55 8.24 7.48 1x1nA1 VAL 377 HA 0.06 0.06 0.48 -0.75 4.13 3.97 1x1nA1 VAL 377 HB 0.00 0.18 0.14 -0.04 2.12 2.41 1x1nA1 VAL 377 HG13 0.14 0.02 -0.09 -0.04 0.97 0.99 1x1nA1 VAL 377 HG23 -0.02 -0.02 0.12 -0.04 0.95 0.99 1x1nA1 VAL 378 H -0.01 0.28 -0.07 -0.55 8.24 7.90 1x1nA1 VAL 378 HA -0.01 0.08 0.45 -0.75 4.13 3.89 1x1nA1 VAL 378 HB -0.02 0.06 0.14 -0.04 2.12 2.26 1x1nA1 VAL 378 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.87 1x1nA1 VAL 378 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.90 1x1nA1 GLN 379 H -0.01 0.48 -0.11 -0.55 8.47 8.28 1x1nA1 GLN 379 HA -0.02 0.07 0.42 -0.75 4.36 4.08 1x1nA1 GLN 379 HB2 -0.01 -0.01 0.13 -0.04 2.15 2.22 1x1nA1 GLN 379 HB3 -0.01 0.00 0.01 -0.04 2.02 1.97 1x1nA1 GLN 379 HG2 -0.02 0.02 0.00 -0.04 2.40 2.36 1x1nA1 GLN 379 HG3 -0.02 -0.02 0.00 -0.04 2.39 2.32 1x1nA1 GLN 379 HE21 -0.02 0.04 -0.02 -0.04 6.97 6.93 1x1nA1 GLN 379 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.65 1x1nA1 LEU 380 H 0.02 0.49 -0.19 -0.55 8.37 8.15 1x1nA1 LEU 380 HA -0.00 0.01 0.48 -0.75 4.35 4.08 1x1nA1 LEU 380 HB2 0.02 -0.02 0.12 -0.04 1.64 1.71 1x1nA1 LEU 380 HB3 0.11 0.08 0.17 -0.04 1.64 1.95 1x1nA1 LEU 380 HG 0.12 0.07 -0.36 -0.04 1.64 1.42 1x1nA1 LEU 380 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1x1nA1 LEU 380 HD23 -0.07 0.00 -0.21 -0.04 0.89 0.58 1x1nA1 ARG 381 H 0.09 0.54 -0.11 -0.55 8.46 8.44 1x1nA1 ARG 381 HA -0.12 -0.00 0.36 -0.75 4.34 3.82 1x1nA1 ARG 381 HB2 -0.07 -0.03 0.08 -0.04 1.90 1.85 1x1nA1 ARG 381 HB3 -0.08 0.07 0.15 -0.04 1.80 1.90 1x1nA1 ARG 381 HG2 -0.22 0.24 -0.17 -0.04 1.67 1.49 1x1nA1 ARG 381 HG3 -0.53 -0.10 -0.09 -0.04 1.67 0.91 1x1nA1 ARG 381 HD2 -0.22 0.04 -0.33 -0.04 3.22 2.67 1x1nA1 ARG 381 HD3 -0.23 -0.12 -0.10 -0.04 3.22 2.73 1x1nA1 LYS 382 H -0.05 0.57 -0.10 -0.55 8.42 8.29 1x1nA1 LYS 382 HA -0.08 0.07 0.46 -0.75 4.32 4.02 1x1nA1 LYS 382 HB2 -0.04 0.04 0.15 -0.04 1.87 1.98 1x1nA1 LYS 382 HB3 -0.04 -0.04 0.01 -0.04 1.79 1.68 1x1nA1 LYS 382 HG2 -0.05 0.00 0.04 -0.04 1.46 1.41 1x1nA1 LYS 382 HG3 -0.05 0.05 0.08 -0.04 1.46 1.50 1x1nA1 LYS 382 HD2 -0.03 -0.05 -0.11 -0.04 1.69 1.45 1x1nA1 LYS 382 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 1x1nA1 LYS 382 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1x1nA1 LYS 382 HE3 -0.03 -0.05 -0.03 -0.04 2.99 2.85 1x1nA1 SER 383 H -0.04 0.44 -0.29 -0.55 8.46 8.02 1x1nA1 SER 383 HA -0.04 0.01 0.39 -0.75 4.49 4.10 1x1nA1 SER 383 HB2 -0.03 -0.10 0.12 -0.04 3.95 3.90 1x1nA1 SER 383 HB3 -0.03 0.08 0.17 -0.04 3.93 4.11 1x1nA1 ILE 384 H -0.11 0.36 -0.28 -0.55 8.25 7.67 1x1nA1 ILE 384 HA -0.09 0.17 0.91 -0.75 4.18 4.42 1x1nA1 ILE 384 HB -0.23 0.00 0.14 -0.04 1.89 1.77 1x1nA1 ILE 384 HG12 -0.26 0.13 0.05 -0.04 1.49 1.37 1x1nA1 ILE 384 HG13 -0.27 0.02 -0.12 -0.04 1.21 0.79 1x1nA1 ILE 384 HG23 -0.21 -0.02 -0.07 -0.04 0.93 0.59 1x1nA1 ILE 384 HD13 -0.93 -0.04 -0.06 -0.04 0.88 -0.18 1x1nA1 GLU 385 H -0.09 0.31 -0.36 -0.55 8.60 7.90 1x1nA1 GLU 385 HA -0.08 0.02 0.31 -0.75 4.29 3.79 1x1nA1 GLU 385 HB2 -0.07 0.13 -0.05 -0.04 2.09 2.07 1x1nA1 GLU 385 HB3 -0.06 -0.06 0.17 -0.04 1.99 2.00 1x1nA1 GLU 385 HG2 -0.05 0.05 0.02 -0.04 2.34 2.32 1x1nA1 GLU 385 HG3 -0.05 0.00 -0.27 -0.04 2.34 1.98 1x1nA1 ALA 386 H -0.18 0.31 -0.15 -0.55 8.40 7.83 1x1nA1 ALA 386 HA -0.17 0.23 0.76 -0.75 4.34 4.41 1x1nA1 ALA 386 HB3 -0.34 -0.03 0.00 -0.04 1.41 0.99 1x1nA1 PRO 387 HA -0.11 0.24 0.53 -0.51 4.44 4.59 1x1nA1 PRO 387 HB2 -0.07 -0.01 -0.15 -0.04 2.28 2.00 1x1nA1 PRO 387 HB3 -0.08 -0.01 -0.31 -0.04 2.02 1.58 1x1nA1 PRO 387 HG2 -0.09 -0.14 0.06 -0.04 2.03 1.82 1x1nA1 PRO 387 HG3 -0.07 0.07 -0.05 -0.04 2.03 1.93 1x1nA1 PRO 387 HD2 -0.14 0.34 0.35 -0.04 3.68 4.19 1x1nA1 PRO 387 HD3 -0.10 0.23 0.20 -0.04 3.65 3.94 1x1nA1 GLY 388 H -0.10 0.20 0.21 -0.55 8.43 8.19 1x1nA1 GLY 388 HA2 -0.11 0.31 0.86 -0.51 4.01 4.55 1x1nA1 GLY 388 HA3 -0.09 -0.02 0.41 -0.51 4.01 3.80 1x1nA1 MET 389 H -0.01 0.10 0.18 -0.55 8.47 8.20 1x1nA1 MET 389 HA 0.05 0.38 0.98 -0.75 4.52 5.18 1x1nA1 MET 389 HB2 0.08 -0.18 0.03 -0.04 2.15 2.04 1x1nA1 MET 389 HB3 0.14 0.01 -0.11 -0.04 2.03 2.03 1x1nA1 MET 389 HG2 0.25 0.13 -0.16 -0.04 2.63 2.81 1x1nA1 MET 389 HG3 0.07 0.10 -0.28 -0.04 2.56 2.41 1x1nA1 MET 389 HE3 -0.17 -0.00 -0.13 -0.04 2.10 1.76 1x1nA1 ALA 390 H 0.02 0.76 0.39 -0.55 8.40 9.03 1x1nA1 ALA 390 HA 0.20 0.07 0.52 -0.75 4.34 4.38 1x1nA1 ALA 390 HB3 -0.31 0.05 0.02 -0.04 1.41 1.13 1x1nA1 VAL 391 H 0.57 0.21 0.02 -0.55 8.24 8.49 1x1nA1 VAL 391 HA -0.00 0.29 0.88 -0.75 4.13 4.55 1x1nA1 VAL 391 HB -0.17 -0.03 0.07 -0.04 2.12 1.95 1x1nA1 VAL 391 HG13 -0.61 -0.06 -0.17 -0.04 0.97 0.09 1x1nA1 VAL 391 HG23 -0.01 0.00 -0.26 -0.04 0.95 0.64 1x1nA1 LEU 392 H -0.08 0.73 0.25 -0.55 8.37 8.72 1x1nA1 LEU 392 HA -0.06 0.14 0.25 -0.75 4.35 3.92 1x1nA1 LEU 392 HB2 -0.08 -0.01 0.26 -0.04 1.64 1.77 1x1nA1 LEU 392 HB3 0.10 -0.04 0.08 -0.04 1.64 1.74 1x1nA1 LEU 392 HG 0.05 0.11 -0.01 -0.04 1.64 1.75 1x1nA1 LEU 392 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 1x1nA1 LEU 392 HD23 0.12 0.03 -0.04 -0.04 0.89 0.97 1x1nA1 GLN 393 H -0.47 0.41 -0.07 -0.55 8.47 7.79 1x1nA1 GLN 393 HA -0.92 0.07 0.46 -0.75 4.36 3.21 1x1nA1 GLN 393 HB2 -0.84 -0.05 0.09 -0.04 2.15 1.31 1x1nA1 GLN 393 HB3 -1.06 -0.04 0.06 -0.04 2.02 0.95 1x1nA1 GLN 393 HG2 -2.36 -0.03 0.00 -0.04 2.40 -0.03 1x1nA1 GLN 393 HG3 -0.80 0.28 0.05 -0.04 2.39 1.87 1x1nA1 GLN 393 HE21 -0.20 0.43 -0.32 -0.04 6.97 6.83 1x1nA1 GLN 393 HE22 -0.34 -0.09 -0.26 -0.04 7.69 6.96 1x1nA1 PHE 394 H -0.31 0.49 -0.45 -0.55 8.34 7.52 1x1nA1 PHE 394 HA -0.03 0.14 0.79 -0.75 4.62 4.76 1x1nA1 PHE 394 HB2 -0.80 0.17 0.08 -0.04 3.15 2.56 1x1nA1 PHE 394 HB3 -0.35 -0.04 0.13 -0.04 3.06 2.75 1x1nA1 PHE 394 HD2 -0.26 0.06 -0.04 -0.04 7.28 6.99 1x1nA1 PHE 394 HE2 -0.10 -0.01 -0.06 -0.04 7.38 7.17 1x1nA1 PHE 394 HZ -0.12 0.00 -0.08 -0.04 7.32 7.09 1x1nA1 ALA 395 H -0.08 0.58 -0.20 -0.55 8.40 8.16 1x1nA1 ALA 395 HA -0.07 0.00 0.23 -0.75 4.34 3.74 1x1nA1 ALA 395 HB3 -0.75 0.06 -0.17 -0.04 1.41 0.51 1x1nA1 PHE 396 H 0.24 0.14 -0.24 -0.55 8.34 7.92 1x1nA1 PHE 396 HA 0.06 0.25 0.42 -0.75 4.62 4.60 1x1nA1 PHE 396 HB2 0.27 0.01 -0.03 -0.04 3.15 3.36 1x1nA1 PHE 396 HB3 0.15 0.01 0.02 -0.04 3.06 3.20 1x1nA1 PHE 396 HD2 0.19 0.03 -0.09 -0.04 7.28 7.36 1x1nA1 PHE 396 HE2 -0.13 0.03 -0.03 -0.04 7.38 7.20 1x1nA1 PHE 396 HZ -0.00 0.04 -0.03 -0.04 7.32 7.29 1x1nA1 GLY 397 H 0.17 0.14 -0.19 -0.55 8.43 8.01 1x1nA1 GLY 397 HA2 0.13 0.15 0.60 -0.51 4.01 4.38 1x1nA1 GLY 397 HA3 0.14 -0.00 0.28 -0.51 4.01 3.92 1x1nA1 SER 398 H 0.08 0.13 -0.32 -0.55 8.46 7.80 1x1nA1 SER 398 HA 0.05 0.23 0.89 -0.75 4.49 4.91 1x1nA1 SER 398 HB2 0.03 -0.01 0.11 -0.04 3.95 4.05 1x1nA1 SER 398 HB3 0.05 0.04 -0.05 -0.04 3.93 3.93 1x1nA1 ASP 399 H 0.04 0.12 0.15 -0.55 8.40 8.16 1x1nA1 ASP 399 HA 0.07 0.29 0.82 -0.75 4.63 5.05 1x1nA1 ASP 399 HB2 0.05 -0.07 0.18 -0.04 2.71 2.84 1x1nA1 ASP 399 HB3 0.04 0.11 -0.08 -0.04 2.70 2.73 1x1nA1 ALA 400 H 0.08 0.18 0.14 -0.55 8.40 8.25 1x1nA1 ALA 400 HA 0.17 0.17 0.38 -0.75 4.34 4.31 1x1nA1 ALA 400 HB3 0.14 0.02 0.11 -0.04 1.41 1.64 1x1nA1 GLU 401 H 0.05 -0.05 -0.44 -0.55 8.60 7.61 1x1nA1 GLU 401 HA 0.06 0.26 0.67 -0.75 4.29 4.53 1x1nA1 GLU 401 HB2 0.03 -0.08 0.01 -0.04 2.09 2.01 1x1nA1 GLU 401 HB3 0.02 0.04 0.10 -0.04 1.99 2.10 1x1nA1 GLU 401 HG2 0.03 -0.00 -0.02 -0.04 2.34 2.31 1x1nA1 GLU 401 HG3 0.05 0.11 -0.05 -0.04 2.34 2.40 1x1nA1 ASN 402 H 0.00 0.34 -0.26 -0.55 8.53 8.07 1x1nA1 ASN 402 HA -0.02 0.04 0.46 -0.75 4.76 4.49 1x1nA1 ASN 402 HB2 -0.00 -0.09 0.20 -0.04 2.88 2.94 1x1nA1 ASN 402 HB3 -0.09 0.11 0.20 -0.04 2.79 2.97 1x1nA1 ASN 402 HD21 0.09 0.39 0.11 -0.04 7.03 7.59 1x1nA1 ASN 402 HD22 0.04 -0.20 -0.03 -0.04 7.74 7.51 1x1nA1 PRO 403 HA -0.12 0.18 0.29 -0.51 4.44 4.29 1x1nA1 PRO 403 HB2 -0.27 0.05 0.01 -0.04 2.28 2.03 1x1nA1 PRO 403 HB3 -0.13 0.05 0.13 -0.04 2.02 2.03 1x1nA1 PRO 403 HG2 -0.44 -0.04 0.04 -0.04 2.03 1.56 1x1nA1 PRO 403 HG3 -0.14 0.03 0.09 -0.04 2.03 1.96 1x1nA1 PRO 403 HD2 -0.03 -0.02 0.23 -0.04 3.68 3.82 1x1nA1 PRO 403 HD3 -0.06 0.21 0.27 -0.04 3.65 4.03 1x1nA1 HIS 404 H -0.08 0.01 -0.48 -0.55 8.41 7.32 1x1nA1 HIS 404 HA 0.04 0.12 0.50 -0.75 4.63 4.54 1x1nA1 HIS 404 HB2 -0.07 -0.01 -0.26 -0.04 3.26 2.89 1x1nA1 HIS 404 HB3 -0.02 0.03 -0.14 -0.04 3.20 3.02 1x1nA1 HIS 404 HD2 0.02 0.07 -0.07 -0.04 6.97 6.94 1x1nA1 HIS 404 HE1 0.09 0.00 -0.08 -0.04 7.75 7.71 1x1nA1 LEU 405 H -0.19 0.42 -0.28 -0.55 8.37 7.77 1x1nA1 LEU 405 HA -0.48 0.08 0.51 -0.75 4.35 3.70 1x1nA1 LEU 405 HB2 -0.51 0.17 0.08 -0.04 1.64 1.33 1x1nA1 LEU 405 HB3 -0.57 -0.08 0.02 -0.04 1.64 0.97 1x1nA1 LEU 405 HG -0.38 -0.02 0.07 -0.04 1.64 1.27 1x1nA1 LEU 405 HD13 -0.04 0.00 0.01 -0.04 0.93 0.87 1x1nA1 LEU 405 HD23 -1.04 -0.01 -0.07 -0.04 0.89 -0.28 1x1nA1 PRO 406 HA -1.71 0.08 0.37 -0.51 4.44 2.66 1x1nA1 PRO 406 HB2 0.07 -0.01 0.05 -0.04 2.28 2.35 1x1nA1 PRO 406 HB3 -0.13 0.13 0.07 -0.04 2.02 2.04 1x1nA1 PRO 406 HG2 0.16 0.03 0.06 -0.04 2.03 2.24 1x1nA1 PRO 406 HG3 -0.06 0.10 0.05 -0.04 2.03 2.08 1x1nA1 PRO 406 HD2 -0.34 0.06 0.18 -0.04 3.68 3.54 1x1nA1 PRO 406 HD3 -0.27 0.17 0.24 -0.04 3.65 3.74 1x1nA1 HIS 407 H -0.02 0.08 -0.25 -0.55 8.41 7.68 1x1nA1 HIS 407 HA -0.02 0.12 0.38 -0.75 4.63 4.35 1x1nA1 HIS 407 HB2 0.02 0.01 0.11 -0.04 3.26 3.36 1x1nA1 HIS 407 HB3 0.07 -0.02 0.07 -0.04 3.20 3.28 1x1nA1 HIS 407 HD2 0.02 0.00 -0.26 -0.04 6.97 6.70 1x1nA1 HIS 407 HE1 0.18 -0.09 0.06 -0.04 7.75 7.85 1x1nA1 ASN 408 H -0.40 0.43 -0.53 -0.55 8.53 7.48 1x1nA1 ASN 408 HA -0.02 0.12 0.83 -0.75 4.76 4.94 1x1nA1 ASN 408 HB2 -0.23 0.16 -0.03 -0.04 2.88 2.74 1x1nA1 ASN 408 HB3 -0.08 -0.09 0.07 -0.04 2.79 2.64 1x1nA1 ASN 408 HD21 -0.01 0.18 0.01 -0.04 7.03 7.18 1x1nA1 ASN 408 HD22 -0.24 0.36 -0.29 -0.04 7.74 7.53 1x1nA1 HIS 409 H -0.11 0.35 -0.19 -0.55 8.41 7.92 1x1nA1 HIS 409 HA -0.06 0.04 0.42 -0.75 4.63 4.28 1x1nA1 HIS 409 HB2 -0.02 0.05 0.06 -0.04 3.26 3.32 1x1nA1 HIS 409 HB3 -0.03 -0.00 0.01 -0.04 3.20 3.13 1x1nA1 HIS 409 HD2 -0.10 0.18 -0.34 -0.04 6.97 6.67 1x1nA1 HIS 409 HE1 -0.02 -0.02 -0.08 -0.04 7.75 7.58 1x1nA1 GLU 410 H 0.02 0.15 0.05 -0.55 8.60 8.27 1x1nA1 GLU 410 HA 0.02 0.20 0.56 -0.75 4.29 4.32 1x1nA1 GLU 410 HB2 -0.00 0.11 -0.10 -0.04 2.09 2.06 1x1nA1 GLU 410 HB3 -0.02 0.00 -0.07 -0.04 1.99 1.85 1x1nA1 GLU 410 HG2 -0.02 0.02 0.00 -0.04 2.34 2.31 1x1nA1 GLU 410 HG3 -0.02 -0.18 0.03 -0.04 2.34 2.13 1x1nA1 GLN 411 H -0.00 0.11 0.05 -0.55 8.47 8.08 1x1nA1 GLN 411 HA -0.00 0.40 0.24 -0.75 4.36 4.24 1x1nA1 GLN 411 HB2 -0.01 -0.11 0.12 -0.04 2.15 2.11 1x1nA1 GLN 411 HB3 -0.01 0.11 0.06 -0.04 2.02 2.14 1x1nA1 GLN 411 HG2 0.01 0.19 0.03 -0.04 2.40 2.58 1x1nA1 GLN 411 HG3 0.00 -0.11 0.05 -0.04 2.39 2.29 1x1nA1 GLN 411 HE21 -0.00 -0.03 0.02 -0.04 6.97 6.91 1x1nA1 GLN 411 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1x1nA1 ASN 412 H -0.03 0.02 -0.15 -0.55 8.53 7.82 1x1nA1 ASN 412 HA -0.04 0.20 0.69 -0.75 4.76 4.85 1x1nA1 ASN 412 HB2 -0.04 -0.01 0.05 -0.04 2.88 2.84 1x1nA1 ASN 412 HB3 -0.05 -0.07 0.13 -0.04 2.79 2.76 1x1nA1 ASN 412 HD21 -0.08 0.41 -0.37 -0.04 7.03 6.94 1x1nA1 ASN 412 HD22 -0.07 -0.11 -0.17 -0.04 7.74 7.35 1x1nA1 GLN 413 H -0.05 0.51 0.24 -0.55 8.47 8.62 1x1nA1 GLN 413 HA -0.07 0.05 0.65 -0.75 4.36 4.23 1x1nA1 GLN 413 HB2 -0.07 -0.04 -0.48 -0.04 2.15 1.52 1x1nA1 GLN 413 HB3 -0.09 0.14 -0.17 -0.04 2.02 1.86 1x1nA1 GLN 413 HG2 -0.14 0.02 -0.29 -0.04 2.40 1.94 1x1nA1 GLN 413 HG3 -0.09 -0.04 -0.33 -0.04 2.39 1.89 1x1nA1 GLN 413 HE21 -0.11 0.11 -0.13 -0.04 6.97 6.81 1x1nA1 GLN 413 HE22 -0.10 -0.04 -0.30 -0.04 7.69 7.21 1x1nA1 VAL 414 H -0.06 0.59 0.28 -0.55 8.24 8.51 1x1nA1 VAL 414 HA -0.11 0.37 0.98 -0.75 4.13 4.61 1x1nA1 VAL 414 HB 0.05 -0.11 0.03 -0.04 2.12 2.05 1x1nA1 VAL 414 HG13 -0.30 -0.01 -0.26 -0.04 0.97 0.36 1x1nA1 VAL 414 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.70 1x1nA1 VAL 415 H -0.18 0.85 0.36 -0.55 8.24 8.72 1x1nA1 VAL 415 HA -0.10 0.14 1.13 -0.75 4.13 4.55 1x1nA1 VAL 415 HB -0.27 -0.03 0.00 -0.04 2.12 1.78 1x1nA1 VAL 415 HG13 -0.06 0.07 0.11 -0.04 0.97 1.04 1x1nA1 VAL 415 HG23 0.00 -0.03 -0.13 -0.04 0.95 0.75 1x1nA1 TYR 416 H 0.14 0.72 0.43 -0.55 8.29 9.03 1x1nA1 TYR 416 HA -0.02 0.41 1.02 -0.75 4.56 5.22 1x1nA1 TYR 416 HB2 -0.08 -0.10 -0.01 -0.04 3.06 2.83 1x1nA1 TYR 416 HB3 -0.07 0.01 -0.03 -0.04 2.98 2.85 1x1nA1 TYR 416 HD2 0.00 0.10 -0.10 -0.04 7.15 7.11 1x1nA1 TYR 416 HE2 0.04 0.00 -0.18 -0.04 6.85 6.67 1x1nA1 THR 417 H 0.04 0.37 0.28 -0.55 8.28 8.42 1x1nA1 THR 417 HA -0.07 0.09 0.73 -0.75 4.39 4.39 1x1nA1 THR 417 HB -0.10 -0.07 0.04 -0.04 4.32 4.14 1x1nA1 THR 417 HG23 -0.00 0.06 -0.06 -0.04 1.22 1.18 1x1nA1 GLY 418 H 0.01 0.40 0.15 -0.55 8.43 8.44 1x1nA1 GLY 418 HA2 -0.32 -0.00 0.39 -0.51 4.01 3.56 1x1nA1 GLY 418 HA3 -0.26 0.13 0.24 -0.51 4.01 3.61 1x1nA1 THR 419 H -0.30 0.06 0.09 -0.55 8.28 7.59 1x1nA1 THR 419 HA -0.13 0.32 0.90 -0.75 4.39 4.73 1x1nA1 THR 419 HB -0.27 0.01 0.15 -0.04 4.32 4.16 1x1nA1 THR 419 HG23 -0.63 0.04 -0.13 -0.04 1.22 0.46 1x1nA1 HIS 420 H 0.07 0.21 0.10 -0.55 8.41 8.24 1x1nA1 HIS 420 HA -0.01 0.11 0.54 -0.75 4.63 4.51 1x1nA1 HIS 420 HB2 0.17 0.02 0.05 -0.04 3.26 3.46 1x1nA1 HIS 420 HB3 0.15 0.03 0.07 -0.04 3.20 3.41 1x1nA1 HIS 420 HD2 0.34 0.02 -0.26 -0.04 6.97 7.03 1x1nA1 HIS 420 HE1 0.02 0.04 -0.06 -0.04 7.75 7.71 1x1nA1 ASP 421 H -0.64 -0.06 -0.33 -0.55 8.40 6.82 1x1nA1 ASP 421 HA -0.22 0.20 0.60 -0.75 4.63 4.45 1x1nA1 ASP 421 HB2 -0.33 -0.09 -0.03 -0.04 2.71 2.22 1x1nA1 ASP 421 HB3 -0.15 0.03 -0.01 -0.04 2.70 2.53 1x1nA1 ASN 422 H -0.22 0.16 -0.31 -0.55 8.53 7.61 1x1nA1 ASN 422 HA -0.12 0.13 0.80 -0.75 4.76 4.82 1x1nA1 ASN 422 HB2 -0.25 0.05 0.05 -0.04 2.88 2.69 1x1nA1 ASN 422 HB3 -0.28 0.10 0.06 -0.04 2.79 2.63 1x1nA1 ASN 422 HD21 -1.22 -0.00 -0.08 -0.04 7.03 5.68 1x1nA1 ASN 422 HD22 -0.39 0.08 -0.01 -0.04 7.74 7.39 1x1nA1 ASP 423 H -0.03 0.09 0.08 -0.55 8.40 8.00 1x1nA1 ASP 423 HA -0.05 0.07 0.49 -0.75 4.63 4.39 1x1nA1 ASP 423 HB2 0.06 0.06 0.05 -0.04 2.71 2.84 1x1nA1 ASP 423 HB3 0.14 0.04 -0.09 -0.04 2.70 2.76 1x1nA1 THR 424 H -0.04 0.06 -0.02 -0.55 8.28 7.73 1x1nA1 THR 424 HA -0.07 0.16 0.42 -0.75 4.39 4.14 1x1nA1 THR 424 HB -0.06 0.03 0.01 -0.04 4.32 4.26 1x1nA1 THR 424 HG23 -0.18 0.02 -0.22 -0.04 1.22 0.80 1x1nA1 ILE 425 H 0.01 0.18 0.07 -0.55 8.25 7.96 1x1nA1 ILE 425 HA 0.15 0.14 0.31 -0.75 4.18 4.03 1x1nA1 ILE 425 HB 0.05 -0.02 0.11 -0.04 1.89 1.99 1x1nA1 ILE 425 HG12 -0.07 0.07 -0.00 -0.04 1.49 1.44 1x1nA1 ILE 425 HG13 -0.04 -0.06 0.05 -0.04 1.21 1.11 1x1nA1 ILE 425 HG23 0.15 0.02 -0.22 -0.04 0.93 0.85 1x1nA1 ILE 425 HD13 -0.00 0.03 0.05 -0.04 0.88 0.92 1x1nA1 ARG 426 H 0.09 0.18 -0.16 -0.55 8.46 8.02 1x1nA1 ARG 426 HA 0.18 0.10 0.32 -0.75 4.34 4.20 1x1nA1 ARG 426 HB2 0.05 0.15 -0.12 -0.04 1.90 1.94 1x1nA1 ARG 426 HB3 0.08 0.02 -0.09 -0.04 1.80 1.77 1x1nA1 ARG 426 HG2 0.03 -0.01 -0.04 -0.04 1.67 1.61 1x1nA1 ARG 426 HG3 0.04 -0.08 -0.04 -0.04 1.67 1.55 1x1nA1 ARG 426 HD2 0.03 0.17 -0.32 -0.04 3.22 3.05 1x1nA1 ARG 426 HD3 0.03 -0.01 -0.06 -0.04 3.22 3.14 1x1nA1 GLY 427 H 0.10 0.07 -0.34 -0.55 8.43 7.71 1x1nA1 GLY 427 HA2 0.08 0.03 0.44 -0.51 4.01 4.04 1x1nA1 GLY 427 HA3 0.07 -0.04 0.19 -0.51 4.01 3.73 1x1nA1 TRP 428 H 0.33 0.68 -0.24 -0.55 7.97 8.19 1x1nA1 TRP 428 HA 0.01 0.01 0.42 -0.75 4.62 4.31 1x1nA1 TRP 428 HB2 -0.00 -0.06 -0.02 -0.04 3.23 3.11 1x1nA1 TRP 428 HB3 0.06 0.13 0.09 -0.04 3.23 3.47 1x1nA1 TRP 428 HD1 0.01 -0.05 0.00 -0.04 7.22 7.14 1x1nA1 TRP 428 HE1 0.08 0.12 0.06 -0.04 10.20 10.41 1x1nA1 TRP 428 HE3 0.19 0.13 0.01 -0.04 7.59 7.88 1x1nA1 TRP 428 HZ2 0.26 -0.01 -0.02 -0.04 7.44 7.63 1x1nA1 TRP 428 HZ3 0.17 -0.02 -0.07 -0.04 7.13 7.18 1x1nA1 TRP 428 HH2 0.05 0.02 -0.06 -0.04 7.19 7.15 1x1nA1 TRP 429 H 0.47 0.56 -0.16 -0.55 7.97 8.30 1x1nA1 TRP 429 HA -0.61 0.02 0.39 -0.75 4.62 3.66 1x1nA1 TRP 429 HB2 0.05 0.03 0.07 -0.04 3.23 3.34 1x1nA1 TRP 429 HB3 -0.01 0.07 0.10 -0.04 3.23 3.34 1x1nA1 TRP 429 HD1 -0.05 0.00 -0.13 -0.04 7.22 6.99 1x1nA1 TRP 429 HE1 -0.06 -0.05 -0.03 -0.04 10.20 10.02 1x1nA1 TRP 429 HE3 -0.53 0.01 -0.03 -0.04 7.59 7.00 1x1nA1 TRP 429 HZ2 -0.08 -0.04 -0.01 -0.04 7.44 7.27 1x1nA1 TRP 429 HZ3 -0.24 0.01 -0.00 -0.04 7.13 6.86 1x1nA1 TRP 429 HH2 -0.11 0.15 0.04 -0.04 7.19 7.23 1x1nA1 ASP 430 H 0.12 0.37 -0.26 -0.55 8.40 8.08 1x1nA1 ASP 430 HA -0.08 0.02 0.33 -0.75 4.63 4.15 1x1nA1 ASP 430 HB2 0.04 0.06 0.17 -0.04 2.71 2.94 1x1nA1 ASP 430 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.65 1x1nA1 THR 431 H -0.13 0.30 -0.35 -0.55 8.28 7.55 1x1nA1 THR 431 HA -0.14 0.16 0.84 -0.75 4.39 4.50 1x1nA1 THR 431 HB -0.07 -0.05 0.16 -0.04 4.32 4.32 1x1nA1 THR 431 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.08 1x1nA1 LEU 432 H -0.48 0.38 -0.28 -0.55 8.37 7.44 1x1nA1 LEU 432 HA -0.37 0.05 0.53 -0.75 4.35 3.81 1x1nA1 LEU 432 HB2 -0.98 0.16 0.15 -0.04 1.64 0.94 1x1nA1 LEU 432 HB3 -1.01 -0.02 0.07 -0.04 1.64 0.65 1x1nA1 LEU 432 HG -0.51 -0.04 -0.10 -0.04 1.64 0.95 1x1nA1 LEU 432 HD13 -0.56 -0.00 -0.01 -0.04 0.93 0.32 1x1nA1 LEU 432 HD23 -1.16 -0.02 -0.14 -0.04 0.89 -0.47 1x1nA1 PRO 433 HA -0.17 0.11 0.47 -0.51 4.44 4.33 1x1nA1 PRO 433 HB2 -0.10 -0.18 0.08 -0.04 2.28 2.04 1x1nA1 PRO 433 HB3 -0.09 0.04 0.15 -0.04 2.02 2.09 1x1nA1 PRO 433 HG2 -0.06 0.04 0.13 -0.04 2.03 2.09 1x1nA1 PRO 433 HG3 -0.09 0.12 0.14 -0.04 2.03 2.16 1x1nA1 PRO 433 HD2 -0.17 0.02 0.21 -0.04 3.68 3.70 1x1nA1 PRO 433 HD3 -0.17 0.27 0.32 -0.04 3.65 4.03 1x1nA1 GLN 434 H -0.14 0.17 0.19 -0.55 8.47 8.15 1x1nA1 GLN 434 HA -0.23 0.13 0.34 -0.75 4.36 3.85 1x1nA1 GLN 434 HB2 -0.11 0.07 0.16 -0.04 2.15 2.23 1x1nA1 GLN 434 HB3 -0.08 -0.03 0.12 -0.04 2.02 1.99 1x1nA1 GLN 434 HG2 -0.06 0.03 0.01 -0.04 2.40 2.34 1x1nA1 GLN 434 HG3 -0.06 -0.01 -0.12 -0.04 2.39 2.16 1x1nA1 GLN 434 HE21 -0.04 0.03 -0.01 -0.04 6.97 6.91 1x1nA1 GLN 434 HE22 -0.05 -0.04 0.03 -0.04 7.69 7.59 1x1nA1 GLU 435 H -0.08 0.08 -0.15 -0.55 8.60 7.90 1x1nA1 GLU 435 HA -0.03 0.08 0.42 -0.75 4.29 4.01 1x1nA1 GLU 435 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.11 1x1nA1 GLU 435 HB3 -0.03 0.00 0.04 -0.04 1.99 1.96 1x1nA1 GLU 435 HG2 0.01 0.04 -0.11 -0.04 2.34 2.25 1x1nA1 GLU 435 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.34 1x1nA1 GLU 436 H -0.09 0.12 -0.22 -0.55 8.60 7.86 1x1nA1 GLU 436 HA 0.03 0.15 0.49 -0.75 4.29 4.21 1x1nA1 GLU 436 HB2 -0.03 -0.04 0.07 -0.04 2.09 2.05 1x1nA1 GLU 436 HB3 -0.17 0.11 0.02 -0.04 1.99 1.91 1x1nA1 GLU 436 HG2 0.07 -0.02 -0.18 -0.04 2.34 2.16 1x1nA1 GLU 436 HG3 0.15 0.19 -0.19 -0.04 2.34 2.45 1x1nA1 LYS 437 H -0.28 0.53 -0.17 -0.55 8.42 7.94 1x1nA1 LYS 437 HA -0.38 0.01 0.42 -0.75 4.32 3.62 1x1nA1 LYS 437 HB2 -0.32 0.10 0.13 -0.04 1.87 1.74 1x1nA1 LYS 437 HB3 -0.33 -0.06 -0.05 -0.04 1.79 1.31 1x1nA1 LYS 437 HG2 -2.16 -0.06 -0.00 -0.04 1.46 -0.80 1x1nA1 LYS 437 HG3 -0.81 0.17 -0.24 -0.04 1.46 0.54 1x1nA1 LYS 437 HD2 -0.50 -0.08 -0.05 -0.04 1.69 1.03 1x1nA1 LYS 437 HD3 -0.76 -0.10 -0.02 -0.04 1.68 0.76 1x1nA1 LYS 437 HE2 -1.92 0.09 0.06 -0.04 2.99 1.19 1x1nA1 LYS 437 HE3 -0.73 0.26 0.01 -0.04 2.99 2.49 1x1nA1 SER 438 H -0.06 0.59 -0.14 -0.55 8.46 8.31 1x1nA1 SER 438 HA 0.06 -0.01 0.43 -0.75 4.49 4.22 1x1nA1 SER 438 HB2 0.01 0.00 0.18 -0.04 3.95 4.09 1x1nA1 SER 438 HB3 0.03 0.00 0.02 -0.04 3.93 3.94 1x1nA1 ASN 439 H 0.04 0.37 -0.28 -0.55 8.53 8.12 1x1nA1 ASN 439 HA 0.12 -0.00 0.39 -0.75 4.76 4.51 1x1nA1 ASN 439 HB2 0.10 0.06 0.17 -0.04 2.88 3.16 1x1nA1 ASN 439 HB3 0.16 0.14 0.16 -0.04 2.79 3.22 1x1nA1 ASN 439 HD21 0.23 -0.10 -0.07 -0.04 7.03 7.05 1x1nA1 ASN 439 HD22 0.30 0.32 0.11 -0.04 7.74 8.42 1x1nA1 VAL 440 H 0.05 0.56 -0.10 -0.55 8.24 8.20 1x1nA1 VAL 440 HA -0.49 0.03 0.41 -0.75 4.13 3.32 1x1nA1 VAL 440 HB 0.23 0.10 0.14 -0.04 2.12 2.55 1x1nA1 VAL 440 HG13 -0.23 -0.02 -0.15 -0.04 0.97 0.53 1x1nA1 VAL 440 HG23 -0.25 0.07 0.00 -0.04 0.95 0.73 1x1nA1 LEU 441 H 0.13 0.54 -0.15 -0.55 8.37 8.35 1x1nA1 LEU 441 HA 0.02 0.01 0.23 -0.75 4.35 3.85 1x1nA1 LEU 441 HB2 0.11 0.07 0.10 -0.04 1.64 1.88 1x1nA1 LEU 441 HB3 0.06 0.04 -0.06 -0.04 1.64 1.63 1x1nA1 LEU 441 HG 0.37 0.14 0.01 -0.04 1.64 2.12 1x1nA1 LEU 441 HD13 0.18 -0.03 -0.05 -0.04 0.93 0.99 1x1nA1 LEU 441 HD23 -0.12 0.05 -0.23 -0.04 0.89 0.56 1x1nA1 LYS 442 H 0.09 0.52 -0.17 -0.55 8.42 8.31 1x1nA1 LYS 442 HA 0.05 -0.02 0.46 -0.75 4.32 4.06 1x1nA1 LYS 442 HB2 0.07 -0.01 0.10 -0.04 1.87 1.99 1x1nA1 LYS 442 HB3 0.12 0.11 0.15 -0.04 1.79 2.13 1x1nA1 LYS 442 HG2 0.09 0.03 -0.21 -0.04 1.46 1.33 1x1nA1 LYS 442 HG3 0.04 -0.04 0.01 -0.04 1.46 1.43 1x1nA1 LYS 442 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 1x1nA1 LYS 442 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.65 1x1nA1 LYS 442 HE2 0.06 -0.05 -0.02 -0.04 2.99 2.94 1x1nA1 LYS 442 HE3 0.09 0.04 -0.02 -0.04 2.99 3.06 1x1nA1 TYR 443 H 0.25 0.58 -0.14 -0.55 8.29 8.43 1x1nA1 TYR 443 HA 0.12 -0.00 0.38 -0.75 4.56 4.31 1x1nA1 TYR 443 HB2 0.29 0.05 0.14 -0.04 3.06 3.50 1x1nA1 TYR 443 HB3 0.30 0.06 0.14 -0.04 2.98 3.44 1x1nA1 TYR 443 HD2 0.24 0.01 -0.13 -0.04 7.15 7.23 1x1nA1 TYR 443 HE2 0.24 0.01 0.00 -0.04 6.85 7.06 1x1nA1 LEU 444 H 0.16 0.55 -0.20 -0.55 8.37 8.34 1x1nA1 LEU 444 HA 0.12 0.12 0.47 -0.75 4.35 4.31 1x1nA1 LEU 444 HB2 0.03 0.00 0.05 -0.04 1.64 1.69 1x1nA1 LEU 444 HB3 0.04 -0.05 0.14 -0.04 1.64 1.74 1x1nA1 LEU 444 HG 0.14 0.07 -0.01 -0.04 1.64 1.79 1x1nA1 LEU 444 HD13 -0.01 -0.06 -0.17 -0.04 0.93 0.65 1x1nA1 LEU 444 HD23 0.23 0.02 -0.06 -0.04 0.89 1.04 1x1nA1 SER 445 H -0.01 0.41 -0.82 -0.55 8.46 7.49 1x1nA1 SER 445 HA -0.02 0.04 0.27 -0.75 4.49 4.03 1x1nA1 SER 445 HB2 0.00 0.10 0.07 -0.04 3.95 4.08 1x1nA1 SER 445 HB3 -0.01 -0.06 0.14 -0.04 3.93 3.96 1x1nA1 ASN 446 H 0.02 0.40 -0.03 -0.55 8.53 8.38 1x1nA1 ASN 446 HA 0.02 0.03 0.13 -0.75 4.76 4.19 1x1nA1 ASN 446 HB2 0.01 0.13 -0.09 -0.04 2.88 2.88 1x1nA1 ASN 446 HB3 0.01 -0.09 0.11 -0.04 2.79 2.78 1x1nA1 ASN 446 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 1x1nA1 ASN 446 HD22 0.00 0.04 -0.18 -0.04 7.74 7.56 1x1nA1 ILE 447 H 0.00 0.20 -0.27 -0.55 8.25 7.63 1x1nA1 ILE 447 HA -0.01 0.10 0.54 -0.75 4.18 4.05 1x1nA1 ILE 447 HB -0.04 -0.12 0.02 -0.04 1.89 1.70 1x1nA1 ILE 447 HG12 -0.02 0.21 -0.03 -0.04 1.49 1.60 1x1nA1 ILE 447 HG13 -0.06 -0.12 -0.20 -0.04 1.21 0.79 1x1nA1 ILE 447 HG23 -0.01 0.08 -0.02 -0.04 0.93 0.94 1x1nA1 ILE 447 HD13 -0.10 -0.02 -0.18 -0.04 0.88 0.54 1x1nA1 GLU 448 H -0.03 0.11 0.10 -0.55 8.60 8.24 1x1nA1 GLU 448 HA -0.01 0.16 0.52 -0.75 4.29 4.21 1x1nA1 GLU 448 HB2 -0.03 0.01 0.11 -0.04 2.09 2.14 1x1nA1 GLU 448 HB3 -0.02 -0.16 0.03 -0.04 1.99 1.80 1x1nA1 GLU 448 HG2 -0.01 0.10 0.01 -0.04 2.34 2.41 1x1nA1 GLU 448 HG3 -0.01 0.02 0.03 -0.04 2.34 2.35 1x1nA1 GLU 449 H 0.00 0.21 0.14 -0.55 8.60 8.40 1x1nA1 GLU 449 HA -0.29 0.12 0.35 -0.75 4.29 3.71 1x1nA1 GLU 449 HB2 0.22 0.07 0.10 -0.04 2.09 2.44 1x1nA1 GLU 449 HB3 0.08 -0.03 0.11 -0.04 1.99 2.12 1x1nA1 GLU 449 HG2 0.14 -0.01 -0.24 -0.04 2.34 2.20 1x1nA1 GLU 449 HG3 0.52 0.01 0.03 -0.04 2.34 2.85 1x1nA1 GLU 450 H -0.05 0.07 -0.34 -0.55 8.60 7.73 1x1nA1 GLU 450 HA -0.07 0.10 0.39 -0.75 4.29 3.97 1x1nA1 GLU 450 HB2 -0.03 0.00 -0.02 -0.04 2.09 2.00 1x1nA1 GLU 450 HB3 -0.02 0.05 0.05 -0.04 1.99 2.02 1x1nA1 GLU 450 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 1x1nA1 GLU 450 HG3 0.00 0.03 0.00 -0.04 2.34 2.33 1x1nA1 GLU 451 H -0.13 0.51 -0.44 -0.55 8.60 8.00 1x1nA1 GLU 451 HA -0.08 0.16 0.87 -0.75 4.29 4.49 1x1nA1 GLU 451 HB2 -0.05 -0.03 0.16 -0.04 2.09 2.14 1x1nA1 GLU 451 HB3 -0.04 0.00 -0.01 -0.04 1.99 1.89 1x1nA1 GLU 451 HG2 -0.07 0.13 0.06 -0.04 2.34 2.42 1x1nA1 GLU 451 HG3 -0.06 0.04 -0.03 -0.04 2.34 2.25 1x1nA1 ILE 452 H -0.32 0.40 -0.32 -0.55 8.25 7.47 1x1nA1 ILE 452 HA -0.32 0.11 0.29 -0.75 4.18 3.51 1x1nA1 ILE 452 HB -1.19 0.11 0.09 -0.04 1.89 0.86 1x1nA1 ILE 452 HG12 -0.84 0.02 -0.05 -0.04 1.49 0.58 1x1nA1 ILE 452 HG13 -0.13 -0.07 -0.20 -0.04 1.21 0.76 1x1nA1 ILE 452 HG23 -0.57 0.01 -0.04 -0.04 0.93 0.28 1x1nA1 ILE 452 HD13 -0.38 0.01 -0.04 -0.04 0.88 0.43 1x1nA1 SER 453 H -0.12 0.16 -0.25 -0.55 8.46 7.71 1x1nA1 SER 453 HA -0.01 0.01 0.34 -0.75 4.49 4.07 1x1nA1 SER 453 HB2 -0.02 0.00 0.06 -0.04 3.95 3.95 1x1nA1 SER 453 HB3 -0.01 0.00 0.07 -0.04 3.93 3.94 1x1nA1 ARG 454 H -0.03 0.09 -0.15 -0.55 8.46 7.81 1x1nA1 ARG 454 HA 0.01 0.06 0.42 -0.75 4.34 4.08 1x1nA1 ARG 454 HB2 -0.00 -0.04 0.11 -0.04 1.90 1.92 1x1nA1 ARG 454 HB3 -0.02 0.12 0.08 -0.04 1.80 1.95 1x1nA1 ARG 454 HG2 0.02 0.03 -0.06 -0.04 1.67 1.62 1x1nA1 ARG 454 HG3 0.03 0.01 0.04 -0.04 1.67 1.71 1x1nA1 ARG 454 HD2 0.02 0.04 -0.01 -0.04 3.22 3.24 1x1nA1 ARG 454 HD3 0.01 -0.03 0.01 -0.04 3.22 3.18 1x1nA1 GLY 455 H -0.06 0.50 -0.27 -0.55 8.43 8.05 1x1nA1 GLY 455 HA2 -0.01 0.06 0.32 -0.51 4.01 3.87 1x1nA1 GLY 455 HA3 -0.04 0.05 0.26 -0.51 4.01 3.77 1x1nA1 LEU 456 H -0.02 0.56 -0.05 -0.55 8.37 8.32 1x1nA1 LEU 456 HA 0.05 0.09 0.57 -0.75 4.35 4.31 1x1nA1 LEU 456 HB2 0.01 0.10 0.16 -0.04 1.64 1.87 1x1nA1 LEU 456 HB3 -0.02 -0.07 -0.04 -0.04 1.64 1.47 1x1nA1 LEU 456 HG 0.04 0.01 0.04 -0.04 1.64 1.69 1x1nA1 LEU 456 HD13 0.13 0.01 -0.06 -0.04 0.93 0.96 1x1nA1 LEU 456 HD23 -0.30 -0.03 -0.05 -0.04 0.89 0.48 1x1nA1 ILE 457 H 0.01 0.63 -0.00 -0.55 8.25 8.34 1x1nA1 ILE 457 HA 0.02 -0.03 0.50 -0.75 4.18 3.91 1x1nA1 ILE 457 HB 0.03 0.08 0.15 -0.04 1.89 2.10 1x1nA1 ILE 457 HG12 0.04 -0.08 0.03 -0.04 1.49 1.43 1x1nA1 ILE 457 HG13 0.02 0.04 0.09 -0.04 1.21 1.31 1x1nA1 ILE 457 HG23 0.05 0.01 -0.11 -0.04 0.93 0.83 1x1nA1 ILE 457 HD13 0.06 -0.03 -0.16 -0.04 0.88 0.71 1x1nA1 GLU 458 H 0.01 0.71 -0.08 -0.55 8.60 8.69 1x1nA1 GLU 458 HA -0.03 0.04 0.44 -0.75 4.29 3.99 1x1nA1 GLU 458 HB2 0.00 0.09 0.10 -0.04 2.09 2.24 1x1nA1 GLU 458 HB3 -0.04 0.00 -0.00 -0.04 1.99 1.91 1x1nA1 GLU 458 HG2 0.10 -0.00 0.02 -0.04 2.34 2.41 1x1nA1 GLU 458 HG3 0.04 0.01 0.06 -0.04 2.34 2.41 1x1nA1 GLY 459 H 0.01 0.40 -0.26 -0.55 8.43 8.03 1x1nA1 GLY 459 HA2 -0.01 0.03 0.38 -0.51 4.01 3.90 1x1nA1 GLY 459 HA3 0.06 -0.00 0.30 -0.51 4.01 3.86 1x1nA1 ALA 460 H 0.01 0.41 -0.24 -0.55 8.40 8.04 1x1nA1 ALA 460 HA 0.05 0.02 0.50 -0.75 4.34 4.15 1x1nA1 ALA 460 HB3 -0.00 -0.01 -0.03 -0.04 1.41 1.33 1x1nA1 VAL 461 H -0.03 0.49 -0.03 -0.55 8.24 8.12 1x1nA1 VAL 461 HA -0.00 0.07 0.28 -0.75 4.13 3.71 1x1nA1 VAL 461 HB -0.01 -0.03 0.08 -0.04 2.12 2.11 1x1nA1 VAL 461 HG13 0.13 -0.01 -0.27 -0.04 0.97 0.79 1x1nA1 VAL 461 HG23 0.03 -0.01 -0.04 -0.04 0.95 0.89 1x1nA1 SER 462 H -0.25 0.53 -0.21 -0.55 8.46 7.98 1x1nA1 SER 462 HA -0.30 0.15 0.53 -0.75 4.49 4.12 1x1nA1 SER 462 HB2 -0.59 -0.08 0.08 -0.04 3.95 3.32 1x1nA1 SER 462 HB3 -1.47 -0.08 0.05 -0.04 3.93 2.38 1x1nA1 SER 463 H -0.03 0.29 -0.58 -0.55 8.46 7.58 1x1nA1 SER 463 HA 0.03 -0.07 0.43 -0.75 4.49 4.12 1x1nA1 SER 463 HB2 0.19 0.01 0.15 -0.04 3.95 4.26 1x1nA1 SER 463 HB3 0.07 0.31 0.11 -0.04 3.93 4.38 1x1nA1 VAL 464 H 0.07 0.05 0.07 -0.55 8.24 7.88 1x1nA1 VAL 464 HA 0.03 0.19 0.48 -0.75 4.13 4.08 1x1nA1 VAL 464 HB 0.03 -0.07 -0.05 -0.04 2.12 1.99 1x1nA1 VAL 464 HG13 0.03 -0.00 -0.02 -0.04 0.97 0.94 1x1nA1 VAL 464 HG23 0.06 0.01 -0.42 -0.04 0.95 0.56 1x1nA1 ALA 465 H 0.07 -0.12 -0.38 -0.55 8.40 7.43 1x1nA1 ALA 465 HA -0.02 0.17 0.44 -0.75 4.34 4.18 1x1nA1 ALA 465 HB3 -0.08 -0.01 -0.10 -0.04 1.41 1.17 1x1nA1 ARG 466 H -0.03 0.43 0.49 -0.55 8.46 8.79 1x1nA1 ARG 466 HA -0.01 0.11 0.42 -0.75 4.34 4.11 1x1nA1 ARG 466 HB2 -0.02 0.14 0.04 -0.04 1.90 2.02 1x1nA1 ARG 466 HB3 -0.02 -0.02 0.19 -0.04 1.80 1.91 1x1nA1 ARG 466 HG2 -0.04 -0.01 0.38 -0.04 1.67 1.96 1x1nA1 ARG 466 HG3 -0.03 -0.07 -0.01 -0.04 1.67 1.51 1x1nA1 ARG 466 HD2 -0.02 0.17 0.03 -0.04 3.22 3.36 1x1nA1 ARG 466 HD3 -0.02 -0.08 0.03 -0.04 3.22 3.10 1x1nA1 ILE 467 H -0.05 0.25 0.04 -0.55 8.25 7.94 1x1nA1 ILE 467 HA -0.04 0.37 1.02 -0.75 4.18 4.78 1x1nA1 ILE 467 HB -0.08 -0.13 0.08 -0.04 1.89 1.72 1x1nA1 ILE 467 HG12 -0.02 0.08 -0.09 -0.04 1.49 1.42 1x1nA1 ILE 467 HG13 -0.03 0.02 -0.32 -0.04 1.21 0.84 1x1nA1 ILE 467 HG23 -0.07 -0.04 -0.30 -0.04 0.93 0.49 1x1nA1 ILE 467 HD13 -0.02 -0.03 -0.13 -0.04 0.88 0.65 1x1nA1 ALA 468 H -0.05 0.59 0.31 -0.55 8.40 8.70 1x1nA1 ALA 468 HA -0.15 0.21 0.99 -0.75 4.34 4.64 1x1nA1 ALA 468 HB3 -0.03 0.03 -0.06 -0.04 1.41 1.31 1x1nA1 ILE 469 H -0.27 0.70 0.36 -0.55 8.25 8.49 1x1nA1 ILE 469 HA -0.01 0.31 1.02 -0.75 4.18 4.74 1x1nA1 ILE 469 HB -0.84 -0.02 -0.06 -0.04 1.89 0.93 1x1nA1 ILE 469 HG12 0.04 0.00 -0.31 -0.04 1.49 1.18 1x1nA1 ILE 469 HG13 -0.13 0.00 -0.63 -0.04 1.21 0.41 1x1nA1 ILE 469 HG23 0.24 -0.03 -0.38 -0.04 0.93 0.72 1x1nA1 ILE 469 HD13 -0.10 -0.00 -0.26 -0.04 0.88 0.47 1x1nA1 ILE 470 H 0.12 0.73 0.38 -0.55 8.25 8.92 1x1nA1 ILE 470 HA 0.09 0.06 1.03 -0.75 4.18 4.61 1x1nA1 ILE 470 HB 0.14 0.08 0.14 -0.04 1.89 2.21 1x1nA1 ILE 470 HG12 0.05 0.00 0.01 -0.04 1.49 1.51 1x1nA1 ILE 470 HG13 0.04 0.00 -0.40 -0.04 1.21 0.81 1x1nA1 ILE 470 HG23 0.10 0.04 -0.05 -0.04 0.93 0.98 1x1nA1 ILE 470 HD13 0.07 0.04 -0.05 -0.04 0.88 0.91 1x1nA1 PRO 471 HA 0.18 0.21 0.79 -0.51 4.44 5.11 1x1nA1 PRO 471 HB2 -0.01 -0.20 0.05 -0.04 2.28 2.09 1x1nA1 PRO 471 HB3 0.04 0.08 0.07 -0.04 2.02 2.17 1x1nA1 PRO 471 HG2 -0.00 0.02 -0.03 -0.04 2.03 1.97 1x1nA1 PRO 471 HG3 0.10 0.13 0.02 -0.04 2.03 2.24 1x1nA1 PRO 471 HD2 0.05 -0.00 0.27 -0.04 3.68 3.95 1x1nA1 PRO 471 HD3 0.11 0.22 0.31 -0.04 3.65 4.25 1x1nA1 MET 472 H 0.21 0.64 0.33 -0.55 8.47 9.11 1x1nA1 MET 472 HA 0.21 0.10 0.33 -0.75 4.52 4.42 1x1nA1 MET 472 HB2 0.29 0.13 0.11 -0.04 2.15 2.64 1x1nA1 MET 472 HB3 0.40 -0.02 0.08 -0.04 2.03 2.45 1x1nA1 MET 472 HG2 0.25 0.05 -0.05 -0.04 2.63 2.83 1x1nA1 MET 472 HG3 0.21 -0.06 -0.08 -0.04 2.56 2.59 1x1nA1 MET 472 HE3 -0.61 -0.00 -0.07 -0.04 2.10 1.38 1x1nA1 GLN 473 H -0.13 0.11 -0.25 -0.55 8.47 7.66 1x1nA1 GLN 473 HA -0.21 0.12 0.32 -0.75 4.36 3.83 1x1nA1 GLN 473 HB2 -0.29 -0.06 -0.03 -0.04 2.15 1.73 1x1nA1 GLN 473 HB3 -0.38 -0.03 -0.07 -0.04 2.02 1.49 1x1nA1 GLN 473 HG2 -1.19 0.23 -0.03 -0.04 2.40 1.37 1x1nA1 GLN 473 HG3 -2.22 0.02 -0.01 -0.04 2.39 0.14 1x1nA1 GLN 473 HE21 -0.13 -0.09 0.03 -0.04 6.97 6.74 1x1nA1 GLN 473 HE22 -0.60 0.48 0.10 -0.04 7.69 7.62 1x1nA1 ASP 474 H -0.01 0.34 -0.31 -0.55 8.40 7.86 1x1nA1 ASP 474 HA 0.00 -0.02 0.54 -0.75 4.63 4.40 1x1nA1 ASP 474 HB2 0.04 0.22 0.12 -0.04 2.71 3.05 1x1nA1 ASP 474 HB3 0.02 0.02 0.06 -0.04 2.70 2.77 1x1nA1 VAL 475 H 0.10 0.31 -0.11 -0.55 8.24 8.00 1x1nA1 VAL 475 HA 0.14 0.06 0.51 -0.75 4.13 4.08 1x1nA1 VAL 475 HB 0.16 0.13 0.13 -0.04 2.12 2.50 1x1nA1 VAL 475 HG13 0.34 0.00 -0.09 -0.04 0.97 1.18 1x1nA1 VAL 475 HG23 0.29 0.02 -0.02 -0.04 0.95 1.20 1x1nA1 LEU 476 H 0.07 0.33 -0.36 -0.55 8.37 7.86 1x1nA1 LEU 476 HA 0.06 0.11 0.47 -0.75 4.35 4.23 1x1nA1 LEU 476 HB2 0.10 -0.00 0.07 -0.04 1.64 1.76 1x1nA1 LEU 476 HB3 0.08 -0.04 0.10 -0.04 1.64 1.74 1x1nA1 LEU 476 HG 0.07 0.11 -0.04 -0.04 1.64 1.74 1x1nA1 LEU 476 HD13 0.22 -0.02 -0.08 -0.04 0.93 1.01 1x1nA1 LEU 476 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.72 1x1nA1 GLY 477 H 0.04 0.26 -0.55 -0.55 8.43 7.64 1x1nA1 GLY 477 HA2 0.02 -0.03 0.30 -0.51 4.01 3.80 1x1nA1 GLY 477 HA3 0.03 0.04 0.38 -0.51 4.01 3.95 1x1nA1 LEU 478 H -0.01 0.50 -0.01 -0.55 8.37 8.30 1x1nA1 LEU 478 HA 0.01 0.16 0.59 -0.75 4.35 4.36 1x1nA1 LEU 478 HB2 -0.15 -0.07 0.01 -0.04 1.64 1.39 1x1nA1 LEU 478 HB3 -0.04 -0.06 0.03 -0.04 1.64 1.52 1x1nA1 LEU 478 HG 0.04 0.03 -0.19 -0.04 1.64 1.48 1x1nA1 LEU 478 HD13 0.21 -0.01 -0.02 -0.04 0.93 1.06 1x1nA1 LEU 478 HD23 0.09 0.02 -0.10 -0.04 0.89 0.86 1x1nA1 GLY 479 H 0.00 0.15 0.10 -0.55 8.43 8.12 1x1nA1 GLY 479 HA2 0.02 0.04 0.55 -0.51 4.01 4.11 1x1nA1 GLY 479 HA3 0.02 0.08 0.32 -0.51 4.01 3.91 1x1nA1 SER 480 H 0.02 0.24 0.13 -0.55 8.46 8.30 1x1nA1 SER 480 HA -0.02 -0.01 0.28 -0.75 4.49 3.98 1x1nA1 SER 480 HB2 0.01 0.06 0.07 -0.04 3.95 4.05 1x1nA1 SER 480 HB3 0.00 0.09 0.07 -0.04 3.93 4.05 1x1nA1 ASP 481 H 0.01 0.03 -0.28 -0.55 8.40 7.61 1x1nA1 ASP 481 HA 0.03 0.15 0.47 -0.75 4.63 4.53 1x1nA1 ASP 481 HB2 0.06 0.08 0.11 -0.04 2.71 2.92 1x1nA1 ASP 481 HB3 0.03 -0.03 0.06 -0.04 2.70 2.73 1x1nA1 SER 482 H -0.08 0.29 -0.50 -0.55 8.46 7.62 1x1nA1 SER 482 HA -0.10 0.25 0.76 -0.75 4.49 4.64 1x1nA1 SER 482 HB2 -0.34 0.06 -0.07 -0.04 3.95 3.56 1x1nA1 SER 482 HB3 -1.18 -0.03 0.06 -0.04 3.93 2.74 1x1nA1 ARG 483 H -0.10 0.33 -0.22 -0.55 8.46 7.91 1x1nA1 ARG 483 HA -0.18 -0.02 0.41 -0.75 4.34 3.79 1x1nA1 ARG 483 HB2 -0.08 -0.19 0.09 -0.04 1.90 1.68 1x1nA1 ARG 483 HB3 -0.07 0.12 0.01 -0.04 1.80 1.83 1x1nA1 ARG 483 HG2 -0.12 -0.02 -0.48 -0.04 1.67 1.01 1x1nA1 ARG 483 HG3 -0.10 0.16 -0.15 -0.04 1.67 1.53 1x1nA1 ARG 483 HD2 -0.04 -0.18 -0.09 -0.04 3.22 2.87 1x1nA1 ARG 483 HD3 -0.06 -0.01 -0.20 -0.04 3.22 2.92 1x1nA1 MET 484 H -0.10 0.15 0.18 -0.55 8.47 8.15 1x1nA1 MET 484 HA 0.07 0.04 0.45 -0.75 4.52 4.32 1x1nA1 MET 484 HB2 0.10 -0.02 0.16 -0.04 2.15 2.36 1x1nA1 MET 484 HB3 0.06 0.14 0.24 -0.04 2.03 2.43 1x1nA1 MET 484 HG2 0.35 -0.05 0.02 -0.04 2.63 2.91 1x1nA1 MET 484 HG3 0.23 -0.03 -0.07 -0.04 2.56 2.66 1x1nA1 MET 484 HE3 0.42 0.02 -0.01 -0.04 2.10 2.49 1x1nA1 ASN 485 H -0.21 0.44 0.12 -0.55 8.53 8.33 1x1nA1 ASN 485 HA -0.59 0.08 0.70 -0.75 4.76 4.19 1x1nA1 ASN 485 HB2 -1.69 -0.02 -0.24 -0.04 2.88 0.88 1x1nA1 ASN 485 HB3 -0.38 0.04 -0.10 -0.04 2.79 2.31 1x1nA1 ASN 485 HD21 -0.04 0.05 -0.24 -0.04 7.03 6.76 1x1nA1 ASN 485 HD22 -0.10 -0.08 -0.21 -0.04 7.74 7.30 1x1nA1 ILE 486 H -0.25 0.21 -0.03 -0.55 8.25 7.63 1x1nA1 ILE 486 HA -0.10 0.26 0.72 -0.75 4.18 4.30 1x1nA1 ILE 486 HB -0.07 -0.01 0.11 -0.04 1.89 1.88 1x1nA1 ILE 486 HG12 -0.06 0.03 -0.10 -0.04 1.49 1.32 1x1nA1 ILE 486 HG13 -0.10 -0.02 -0.31 -0.04 1.21 0.74 1x1nA1 ILE 486 HG23 -0.03 -0.04 -0.06 -0.04 0.93 0.76 1x1nA1 ILE 486 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.76 1x1nA1 PRO 487 HA -0.05 0.09 0.25 -0.51 4.44 4.22 1x1nA1 PRO 487 HB2 -0.03 0.02 -0.01 -0.04 2.28 2.21 1x1nA1 PRO 487 HB3 -0.04 0.02 0.04 -0.04 2.02 2.00 1x1nA1 PRO 487 HG2 -0.05 0.03 0.05 -0.04 2.03 2.02 1x1nA1 PRO 487 HG3 -0.09 -0.03 0.02 -0.04 2.03 1.89 1x1nA1 PRO 487 HD2 -0.05 0.06 0.16 -0.04 3.68 3.82 1x1nA1 PRO 487 HD3 -0.11 0.40 0.07 -0.04 3.65 3.97 1x1nA1 ALA 488 H -0.03 0.04 -0.38 -0.55 8.40 7.48 1x1nA1 ALA 488 HA -0.00 0.13 0.47 -0.75 4.34 4.18 1x1nA1 ALA 488 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1x1nA1 THR 489 H -0.04 0.41 -0.33 -0.55 8.28 7.77 1x1nA1 THR 489 HA -0.01 0.18 0.50 -0.75 4.39 4.31 1x1nA1 THR 489 HB 0.02 -0.16 0.11 -0.04 4.32 4.24 1x1nA1 THR 489 HG23 0.01 -0.03 -0.12 -0.04 1.22 1.04 1x1nA1 GLN 490 H -0.09 0.03 0.20 -0.55 8.47 8.07 1x1nA1 GLN 490 HA -0.21 0.27 0.87 -0.75 4.36 4.53 1x1nA1 GLN 490 HB2 -0.67 -0.05 0.09 -0.04 2.15 1.48 1x1nA1 GLN 490 HB3 -0.94 0.01 0.14 -0.04 2.02 1.19 1x1nA1 GLN 490 HG2 -0.16 0.08 -0.08 -0.04 2.40 2.20 1x1nA1 GLN 490 HG3 -0.12 0.00 -0.13 -0.04 2.39 2.11 1x1nA1 GLN 490 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1x1nA1 GLN 490 HE22 -0.07 0.03 -0.04 -0.04 7.69 7.57 1x1nA1 PHE 491 H 0.01 0.08 0.14 -0.55 8.34 8.02 1x1nA1 PHE 491 HA 0.06 0.23 0.96 -0.75 4.62 5.12 1x1nA1 PHE 491 HB2 0.03 -0.01 -0.00 -0.04 3.15 3.13 1x1nA1 PHE 491 HB3 0.05 -0.00 0.08 -0.04 3.06 3.14 1x1nA1 PHE 491 HD2 0.04 -0.02 0.02 -0.04 7.28 7.28 1x1nA1 PHE 491 HE2 0.04 0.01 0.00 -0.04 7.38 7.39 1x1nA1 PHE 491 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 1x1nA1 GLY 492 H 0.22 0.18 0.15 -0.55 8.43 8.44 1x1nA1 GLY 492 HA2 0.13 0.03 0.31 -0.51 4.01 3.96 1x1nA1 GLY 492 HA3 0.09 0.09 0.46 -0.51 4.01 4.13 1x1nA1 ASN 493 H 0.05 0.04 -0.30 -0.55 8.53 7.77 1x1nA1 ASN 493 HA -0.21 0.26 0.69 -0.75 4.76 4.75 1x1nA1 ASN 493 HB2 -0.34 0.05 -0.13 -0.04 2.88 2.42 1x1nA1 ASN 493 HB3 -1.39 0.01 0.05 -0.04 2.79 1.43 1x1nA1 ASN 493 HD21 -0.12 -0.03 -0.21 -0.04 7.03 6.62 1x1nA1 ASN 493 HD22 -0.12 0.09 -0.34 -0.04 7.74 7.33 1x1nA1 TRP 494 H -0.33 0.87 0.36 -0.55 7.97 8.32 1x1nA1 TRP 494 HA 0.15 -0.05 0.34 -0.75 4.62 4.31 1x1nA1 TRP 494 HB2 0.03 0.22 -0.05 -0.04 3.23 3.39 1x1nA1 TRP 494 HB3 0.05 0.01 0.12 -0.04 3.23 3.37 1x1nA1 TRP 494 HD1 -0.08 0.33 -0.35 -0.04 7.22 7.08 1x1nA1 TRP 494 HE1 -0.02 0.03 -0.15 -0.04 10.20 10.02 1x1nA1 TRP 494 HE3 0.02 0.01 -0.00 -0.04 7.59 7.59 1x1nA1 TRP 494 HZ2 0.04 0.02 -0.10 -0.04 7.44 7.37 1x1nA1 TRP 494 HZ3 0.06 -0.07 -0.09 -0.04 7.13 6.99 1x1nA1 TRP 494 HH2 0.16 -0.04 -0.12 -0.04 7.19 7.15 1x1nA1 SER 495 H 0.25 0.11 -0.35 -0.55 8.46 7.92 1x1nA1 SER 495 HA 0.25 0.20 0.72 -0.75 4.49 4.90 1x1nA1 SER 495 HB2 0.09 0.04 0.11 -0.04 3.95 4.15 1x1nA1 SER 495 HB3 0.30 0.04 -0.13 -0.04 3.93 4.10 1x1nA1 TRP 496 H 0.35 -0.00 -0.06 -0.55 7.97 7.71 1x1nA1 TRP 496 HA 0.04 0.08 0.42 -0.75 4.62 4.41 1x1nA1 TRP 496 HB2 0.04 0.08 -0.10 -0.04 3.23 3.21 1x1nA1 TRP 496 HB3 0.07 -0.12 -0.03 -0.04 3.23 3.11 1x1nA1 TRP 496 HD1 0.02 0.05 0.08 -0.04 7.22 7.32 1x1nA1 TRP 496 HE1 0.01 -0.06 -0.04 -0.04 10.20 10.06 1x1nA1 TRP 496 HE3 0.08 -0.05 -0.12 -0.04 7.59 7.45 1x1nA1 TRP 496 HZ2 -0.00 -0.01 -0.11 -0.04 7.44 7.28 1x1nA1 TRP 496 HZ3 0.06 -0.07 -0.04 -0.04 7.13 7.04 1x1nA1 TRP 496 HH2 0.02 -0.03 -0.17 -0.04 7.19 6.97 1x1nA1 ARG 497 H -0.56 0.31 0.30 -0.55 8.46 7.95 1x1nA1 ARG 497 HA -0.83 0.07 0.71 -0.75 4.34 3.54 1x1nA1 ARG 497 HB2 -0.30 0.07 -0.16 -0.04 1.90 1.47 1x1nA1 ARG 497 HB3 -0.32 0.12 -0.14 -0.04 1.80 1.42 1x1nA1 ARG 497 HG2 -0.18 0.17 -0.04 -0.04 1.67 1.57 1x1nA1 ARG 497 HG3 -0.16 -0.06 -0.34 -0.04 1.67 1.07 1x1nA1 ARG 497 HD2 -0.11 -0.04 -0.37 -0.04 3.22 2.66 1x1nA1 ARG 497 HD3 -0.13 0.04 -0.43 -0.04 3.22 2.66 1x1nA1 ILE 498 H -0.81 0.66 0.16 -0.55 8.25 7.71 1x1nA1 ILE 498 HA -0.32 -0.03 0.52 -0.75 4.18 3.60 1x1nA1 ILE 498 HB -0.30 0.04 0.15 -0.04 1.89 1.74 1x1nA1 ILE 498 HG12 -0.01 -0.07 -0.02 -0.04 1.49 1.36 1x1nA1 ILE 498 HG13 -0.54 0.04 0.01 -0.04 1.21 0.68 1x1nA1 ILE 498 HG23 -0.29 0.02 -0.08 -0.04 0.93 0.54 1x1nA1 ILE 498 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.75 1x1nA1 PRO 499 HA -0.10 0.12 0.41 -0.51 4.44 4.35 1x1nA1 PRO 499 HB2 -0.04 -0.15 -0.01 -0.04 2.28 2.04 1x1nA1 PRO 499 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.06 1x1nA1 PRO 499 HG2 0.05 0.01 0.08 -0.04 2.03 2.12 1x1nA1 PRO 499 HG3 0.08 0.08 0.12 -0.04 2.03 2.27 1x1nA1 PRO 499 HD2 0.01 0.04 0.20 -0.04 3.68 3.88 1x1nA1 PRO 499 HD3 0.12 0.20 0.29 -0.04 3.65 4.21 1x1nA1 SER 500 H -0.08 0.11 0.10 -0.55 8.46 8.04 1x1nA1 SER 500 HA -0.11 0.11 0.36 -0.75 4.49 4.10 1x1nA1 SER 500 HB2 -0.07 0.02 0.00 -0.04 3.95 3.86 1x1nA1 SER 500 HB3 -0.08 0.03 0.10 -0.04 3.93 3.95 1x1nA1 SER 501 H -0.06 -0.00 -0.29 -0.55 8.46 7.56 1x1nA1 SER 501 HA -0.05 0.09 0.40 -0.75 4.49 4.18 1x1nA1 SER 501 HB2 -0.03 0.02 0.02 -0.04 3.95 3.92 1x1nA1 SER 501 HB3 -0.03 -0.02 0.03 -0.04 3.93 3.87 1x1nA1 THR 502 H -0.10 0.36 -0.43 -0.55 8.28 7.57 1x1nA1 THR 502 HA -0.09 0.07 0.77 -0.75 4.39 4.39 1x1nA1 THR 502 HB -0.14 0.13 0.07 -0.04 4.32 4.34 1x1nA1 THR 502 HG23 -0.17 -0.02 -0.19 -0.04 1.22 0.80 1x1nA1 SER 503 H -0.12 0.19 0.11 -0.55 8.46 8.09 1x1nA1 SER 503 HA -0.33 0.27 0.85 -0.75 4.49 4.53 1x1nA1 SER 503 HB2 -0.07 -0.09 0.06 -0.04 3.95 3.81 1x1nA1 SER 503 HB3 -0.10 0.17 -0.11 -0.04 3.93 3.85 1x1nA1 PHE 504 H -0.27 0.21 0.09 -0.55 8.34 7.81 1x1nA1 PHE 504 HA -0.18 0.12 0.34 -0.75 4.62 4.14 1x1nA1 PHE 504 HB2 0.00 -0.04 0.01 -0.04 3.15 3.08 1x1nA1 PHE 504 HB3 0.08 0.11 -0.01 -0.04 3.06 3.20 1x1nA1 PHE 504 HD2 -0.30 -0.03 -0.02 -0.04 7.28 6.89 1x1nA1 PHE 504 HE2 -0.18 0.01 0.00 -0.04 7.38 7.17 1x1nA1 PHE 504 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 1x1nA1 ASP 505 H 0.10 0.07 -0.21 -0.55 8.40 7.81 1x1nA1 ASP 505 HA 0.16 0.15 0.43 -0.75 4.63 4.62 1x1nA1 ASP 505 HB2 0.07 0.05 0.10 -0.04 2.71 2.89 1x1nA1 ASP 505 HB3 0.08 -0.00 0.06 -0.04 2.70 2.80 1x1nA1 ASN 506 H 0.03 0.35 -0.47 -0.55 8.53 7.89 1x1nA1 ASN 506 HA 0.06 0.18 0.92 -0.75 4.76 5.17 1x1nA1 ASN 506 HB2 -0.01 0.05 0.15 -0.04 2.88 3.02 1x1nA1 ASN 506 HB3 0.01 -0.01 0.23 -0.04 2.79 2.98 1x1nA1 ASN 506 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 1x1nA1 ASN 506 HD22 -0.02 0.03 0.05 -0.04 7.74 7.76 1x1nA1 LEU 507 H 0.17 0.46 -0.32 -0.55 8.37 8.13 1x1nA1 LEU 507 HA 0.14 0.15 0.88 -0.75 4.35 4.78 1x1nA1 LEU 507 HB2 0.02 0.18 0.13 -0.04 1.64 1.93 1x1nA1 LEU 507 HB3 0.21 -0.07 0.16 -0.04 1.64 1.89 1x1nA1 LEU 507 HG -0.09 0.15 -0.22 -0.04 1.64 1.43 1x1nA1 LEU 507 HD13 -0.40 -0.01 -0.13 -0.04 0.93 0.35 1x1nA1 LEU 507 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.76 1x1nA1 ASP 508 H 0.16 0.21 -0.27 -0.55 8.40 7.95 1x1nA1 ASP 508 HA 0.17 0.15 0.39 -0.75 4.63 4.58 1x1nA1 ASP 508 HB2 0.09 -0.03 0.07 -0.04 2.71 2.79 1x1nA1 ASP 508 HB3 0.07 0.04 -0.02 -0.04 2.70 2.74 1x1nA1 ALA 509 H 0.12 0.13 -0.16 -0.55 8.40 7.94 1x1nA1 ALA 509 HA 0.07 0.10 0.38 -0.75 4.34 4.13 1x1nA1 ALA 509 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 1x1nA1 GLU 510 H 0.20 0.09 -0.21 -0.55 8.60 8.13 1x1nA1 GLU 510 HA 0.17 0.05 0.44 -0.75 4.29 4.20 1x1nA1 GLU 510 HB2 0.43 0.09 0.09 -0.04 2.09 2.66 1x1nA1 GLU 510 HB3 0.42 0.02 -0.01 -0.04 1.99 2.38 1x1nA1 GLU 510 HG2 0.14 0.10 -0.02 -0.04 2.34 2.52 1x1nA1 GLU 510 HG3 0.14 0.01 0.05 -0.04 2.34 2.50 1x1nA1 ALA 511 H 0.31 0.41 -0.22 -0.55 8.40 8.35 1x1nA1 ALA 511 HA -0.29 0.04 0.47 -0.75 4.34 3.81 1x1nA1 ALA 511 HB3 -0.41 0.04 -0.02 -0.04 1.41 0.98 1x1nA1 LYS 512 H 0.02 0.48 -0.09 -0.55 8.42 8.28 1x1nA1 LYS 512 HA -0.05 0.11 0.46 -0.75 4.32 4.08 1x1nA1 LYS 512 HB2 -0.00 0.03 0.12 -0.04 1.87 1.97 1x1nA1 LYS 512 HB3 0.02 0.04 0.17 -0.04 1.79 1.98 1x1nA1 LYS 512 HG2 0.00 -0.05 -0.01 -0.04 1.46 1.36 1x1nA1 LYS 512 HG3 -0.00 -0.02 -0.18 -0.04 1.46 1.22 1x1nA1 LYS 512 HD2 -0.03 -0.03 0.09 -0.04 1.69 1.68 1x1nA1 LYS 512 HD3 -0.03 0.05 0.04 -0.04 1.68 1.70 1x1nA1 LYS 512 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.95 1x1nA1 LYS 512 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1x1nA1 LYS 513 H 0.05 0.51 -0.11 -0.55 8.42 8.31 1x1nA1 LYS 513 HA 0.02 -0.01 0.44 -0.75 4.32 4.02 1x1nA1 LYS 513 HB2 0.06 0.03 0.13 -0.04 1.87 2.05 1x1nA1 LYS 513 HB3 0.08 0.10 0.15 -0.04 1.79 2.08 1x1nA1 LYS 513 HG2 0.05 0.01 -0.12 -0.04 1.46 1.36 1x1nA1 LYS 513 HG3 0.04 -0.04 0.05 -0.04 1.46 1.48 1x1nA1 LYS 513 HD2 0.05 -0.02 -0.00 -0.04 1.69 1.67 1x1nA1 LYS 513 HD3 0.07 0.02 -0.00 -0.04 1.68 1.73 1x1nA1 LYS 513 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.97 1x1nA1 LYS 513 HE3 0.03 0.00 0.00 -0.04 2.99 2.98 1x1nA1 LEU 514 H 0.04 0.48 -0.15 -0.55 8.37 8.19 1x1nA1 LEU 514 HA 0.04 -0.03 0.56 -0.75 4.35 4.17 1x1nA1 LEU 514 HB2 0.08 -0.04 0.14 -0.04 1.64 1.77 1x1nA1 LEU 514 HB3 -0.08 0.17 0.20 -0.04 1.64 1.89 1x1nA1 LEU 514 HG -0.03 0.16 -0.13 -0.04 1.64 1.60 1x1nA1 LEU 514 HD13 0.06 -0.04 0.00 -0.04 0.93 0.91 1x1nA1 LEU 514 HD23 0.08 -0.03 -0.05 -0.04 0.89 0.85 1x1nA1 ARG 515 H -0.08 0.65 0.05 -0.55 8.46 8.53 1x1nA1 ARG 515 HA -0.08 0.17 0.39 -0.75 4.34 4.06 1x1nA1 ARG 515 HB2 -0.14 0.16 0.14 -0.04 1.90 2.01 1x1nA1 ARG 515 HB3 -0.08 -0.07 0.17 -0.04 1.80 1.78 1x1nA1 ARG 515 HG2 -0.08 -0.13 -0.12 -0.04 1.67 1.30 1x1nA1 ARG 515 HG3 -0.12 0.05 -0.05 -0.04 1.67 1.51 1x1nA1 ARG 515 HD2 -0.15 0.33 0.02 -0.04 3.22 3.38 1x1nA1 ARG 515 HD3 -0.09 -0.13 -0.00 -0.04 3.22 2.95 1x1nA1 ASP 516 H -0.02 0.54 -0.24 -0.55 8.40 8.13 1x1nA1 ASP 516 HA -0.04 0.00 0.39 -0.75 4.63 4.23 1x1nA1 ASP 516 HB2 -0.00 0.11 0.14 -0.04 2.71 2.92 1x1nA1 ASP 516 HB3 -0.02 -0.08 0.00 -0.04 2.70 2.57 1x1nA1 ILE 517 H 0.02 0.39 -0.12 -0.55 8.25 7.99 1x1nA1 ILE 517 HA 0.03 0.02 0.68 -0.75 4.18 4.15 1x1nA1 ILE 517 HB 0.26 -0.01 0.04 -0.04 1.89 2.14 1x1nA1 ILE 517 HG12 0.06 0.16 0.22 -0.04 1.49 1.89 1x1nA1 ILE 517 HG13 0.08 0.13 0.00 -0.04 1.21 1.38 1x1nA1 ILE 517 HG23 0.11 -0.01 0.03 -0.04 0.93 1.02 1x1nA1 ILE 517 HD13 0.07 -0.04 -0.08 -0.04 0.88 0.79 1x1nA1 LEU 518 H 0.02 0.61 -0.14 -0.55 8.37 8.31 1x1nA1 LEU 518 HA 0.06 0.07 0.39 -0.75 4.35 4.12 1x1nA1 LEU 518 HB2 -0.03 0.14 0.05 -0.04 1.64 1.76 1x1nA1 LEU 518 HB3 -0.01 -0.03 -0.19 -0.04 1.64 1.36 1x1nA1 LEU 518 HG -0.01 0.24 -0.11 -0.04 1.64 1.71 1x1nA1 LEU 518 HD13 -0.05 0.03 -0.21 -0.04 0.93 0.65 1x1nA1 LEU 518 HD23 0.03 -0.05 -0.11 -0.04 0.89 0.72 1x1nA1 ALA 519 H -0.04 0.58 -0.18 -0.55 8.40 8.21 1x1nA1 ALA 519 HA -0.05 -0.04 0.50 -0.75 4.34 4.01 1x1nA1 ALA 519 HB3 -0.06 0.04 0.12 -0.04 1.41 1.47 1x1nA1 THR 520 H -0.12 0.49 -0.05 -0.55 8.28 8.05 1x1nA1 THR 520 HA -0.23 -0.04 0.36 -0.75 4.39 3.73 1x1nA1 THR 520 HB -0.59 0.10 0.17 -0.04 4.32 3.95 1x1nA1 THR 520 HG23 -0.81 -0.02 -0.06 -0.04 1.22 0.28 1x1nA1 TYR 521 H -0.06 0.46 -0.35 -0.55 8.29 7.78 1x1nA1 TYR 521 HA -0.00 0.12 0.66 -0.75 4.56 4.59 1x1nA1 TYR 521 HB2 0.00 0.06 -0.08 -0.04 3.06 3.00 1x1nA1 TYR 521 HB3 0.01 0.13 0.07 -0.04 2.98 3.15 1x1nA1 TYR 521 HD2 0.01 0.12 -0.04 -0.04 7.15 7.19 1x1nA1 TYR 521 HE2 0.01 -0.07 -0.03 -0.04 6.85 6.72 1x1nA1 GLY 522 H -0.02 0.30 -0.43 -0.55 8.43 7.74 1x1nA1 GLY 522 HA2 -0.01 -0.07 0.33 -0.51 4.01 3.76 1x1nA1 GLY 522 HA3 0.02 0.00 0.24 -0.51 4.01 3.76 1x1nA1 ARG 523 H 0.02 0.61 0.02 -0.55 8.46 8.56 1x1nA1 ARG 523 HA 0.01 0.35 0.79 -0.75 4.34 4.73 1x1nA1 ARG 523 HB2 0.02 -0.11 -0.06 -0.04 1.90 1.71 1x1nA1 ARG 523 HB3 0.01 -0.15 -0.12 -0.04 1.80 1.50 1x1nA1 ARG 523 HG2 0.03 0.09 -0.26 -0.04 1.67 1.48 1x1nA1 ARG 523 HG3 0.06 0.10 -0.27 -0.04 1.67 1.52 1x1nA1 ARG 523 HD2 0.03 -0.20 -0.10 -0.04 3.22 2.90 1x1nA1 ARG 523 HD3 0.01 0.07 -0.34 -0.04 3.22 2.92 1x1nA1 LEU 524 H -0.02 0.07 -0.15 -0.55 8.37 7.72 1x1nA1 LEU 524 HA -0.05 0.30 0.41 -0.75 4.35 4.26 1x1nA1 LEU 524 HB2 -0.04 -0.04 -0.29 -0.04 1.64 1.23 1x1nA1 LEU 524 HB3 -0.04 -0.03 0.03 -0.04 1.64 1.56 1x1nA1 LEU 524 HG -0.07 -0.02 0.04 -0.04 1.64 1.55 1x1nA1 LEU 524 HD13 -0.10 0.05 0.05 -0.04 0.93 0.89 1x1nA1 LEU 524 HD23 -0.06 -0.02 0.00 -0.04 0.89 0.78