============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TYR 13 0.840 25.180 20.102 85.586 -99.200 -91.000 TRP 22 1.040 13.145 25.211 72.759 -99.200 -91.000 TRP6 22 1.020 14.540 23.308 72.481 -99.200 -91.000 TYR 34 0.840 11.304 25.496 68.771 -99.200 -91.000 PHE 37 1.000 21.809 25.892 64.698 -99.200 -91.000 PHE 53 1.000 19.702 11.047 73.375 -99.200 -91.000 TYR 59 0.840 3.989 4.542 74.201 -99.200 -91.000 HIS 62 0.900 0.017 4.500 67.726 -99.200 -91.000 PHE 63 1.000 -3.096 12.046 70.222 -99.200 -91.000 TYR 64 0.840 0.043 14.488 66.789 -99.200 -91.000 PHE 71 1.000 -10.629 17.344 66.115 -99.200 -91.000 HIS 73 0.900 -1.764 22.700 68.995 -99.200 -91.000 PHE 80 1.000 19.750 18.381 70.366 -99.200 -91.000 TYR 91 0.840 31.085 20.815 75.672 -99.200 -91.000 PHE 93 1.000 25.135 23.234 74.685 -99.200 -91.000 TYR 99 0.840 9.623 30.189 61.584 -99.200 -91.000 PHE 127 1.000 29.738 0.049 100.406 -99.200 -91.000 TYR 161 0.840 20.855 -5.842 93.045 -99.200 -91.000 TRP 167 1.040 15.910 5.929 105.949 -99.200 -91.000 TRP6 167 1.020 13.952 7.123 106.540 -99.200 -91.000 TYR 191 0.840 8.758 -0.672 103.086 -99.200 -91.000 TYR 195 0.840 5.325 11.356 104.561 -99.200 -91.000 TYR 198 0.840 -0.581 18.911 103.744 -99.200 -91.000 TYR 200 0.840 -2.099 21.570 108.063 -99.200 -91.000 PHE 223 1.000 17.337 15.550 103.404 -99.200 -91.000 TRP 239 1.040 -1.273 -1.919 95.105 -99.200 -91.000 TRP6 239 1.020 -3.126 -2.147 96.526 -99.200 -91.000 TYR 258 0.840 1.634 -3.260 88.922 -99.200 -91.000 HIS 267 0.900 -9.997 -9.113 102.707 -99.200 -91.000 TYR 291 0.840 -6.928 0.989 100.937 -99.200 -91.000 TYR 308 0.840 18.153 15.121 85.647 -99.200 -91.000 PHE 312 1.000 13.224 7.511 88.740 -99.200 -91.000 PHE 319 1.000 -1.227 6.660 100.332 -99.200 -91.000 HIS 320 0.900 -0.324 9.230 97.638 -99.200 -91.000 HIS 328 0.900 12.351 26.493 97.308 -99.200 -91.000 HIS 337 0.900 5.746 8.536 86.247 -99.200 -91.000 TYR 340 0.840 -5.576 1.064 84.755 -99.200 -91.000 PHE 350 1.000 6.069 18.142 90.606 -99.200 -91.000 PHE 359 1.000 12.687 17.690 80.202 -99.200 -91.000 PHE 362 1.000 3.581 5.119 78.855 -99.200 -91.000 PHE 363 1.000 3.279 11.452 84.113 -99.200 -91.000 PHE 372 1.000 1.157 20.704 89.579 -99.200 -91.000 TRP 390 1.040 7.469 24.762 80.774 -99.200 -91.000 TRP6 390 1.020 9.726 25.191 80.215 -99.200 -91.000 PHE 392 1.000 9.266 21.156 78.878 -99.200 -91.000 TYR 395 0.840 1.093 8.595 74.829 -99.200 -91.000 PHE 396 1.000 0.186 14.097 80.983 -99.200 -91.000 HIS 400 0.900 -7.992 7.761 89.142 -99.200 -91.000 HIS 408 0.900 -4.697 17.275 100.470 -99.200 -91.000 TRP 412 1.040 -3.995 31.324 97.529 -99.200 -91.000 TRP6 412 1.020 -5.793 31.474 95.992 -99.200 -91.000 TYR 424 0.840 -5.052 6.077 72.995 -99.200 -91.000 PHE 447 1.000 -4.834 20.951 79.428 -99.200 -91.000 TYR 466 0.840 -20.763 27.126 102.099 -99.200 -91.000 TYR 475 0.840 -8.960 20.202 106.628 -99.200 -91.000 PHE 484 1.000 -10.248 25.310 91.959 -99.200 -91.000 TYR 485 0.840 -7.925 34.399 91.426 -99.200 -91.000 PHE 487 1.000 -7.745 27.018 86.775 -99.200 -91.000 TRP 515 1.040 -18.359 34.392 92.502 -99.200 -91.000 TRP6 515 1.020 -20.021 35.126 94.024 -99.200 -91.000 HIS 516 0.900 -15.271 27.225 90.208 -99.200 -91.000 HIS 520 0.900 -9.039 34.968 81.085 -99.200 -91.000 PHE 542 1.000 -16.475 29.406 78.677 -99.200 -91.000 PHE 547 1.000 -18.724 22.315 72.402 -99.200 -91.000 TRP 556 1.040 -21.382 26.957 73.839 -99.200 -91.000 TRP6 556 1.020 -19.498 26.796 75.259 -99.200 -91.000 HIS 557 0.900 -26.948 22.223 77.936 -99.200 -91.000 PHE 558 1.000 -22.330 29.169 79.393 -99.200 -91.000