============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TRP 28 1.040 52.794 -4.725 53.717 -99.200 -91.000 TRP6 28 1.020 52.705 -2.976 55.289 -99.200 -91.000 TYR 31 0.840 51.542 -6.960 46.914 -99.200 -91.000 PHE 40 1.000 46.607 -9.367 29.057 -99.200 -91.000 HIS 49 0.900 43.021 6.012 27.479 -99.200 -91.000 PHE 60 1.000 57.461 -10.890 25.099 -99.200 -91.000 HIS 92 0.900 52.950 16.991 42.876 -99.200 -91.000 HIS 95 0.900 50.033 21.582 48.313 -99.200 -91.000 HIS 98 0.900 42.729 23.349 46.114 -99.200 -91.000 HIS 101 0.900 41.636 30.505 44.267 -99.200 -91.000 TYR 114 0.840 44.820 30.374 56.816 -99.200 -91.000 HIS 123 0.900 58.958 42.996 49.744 -99.200 -91.000 PHE 153 1.000 47.046 26.812 38.784 -99.200 -91.000 HIS 154 0.900 44.645 32.217 32.806 -99.200 -91.000 TRP 162 1.040 55.785 29.851 40.733 -99.200 -91.000 TRP6 162 1.020 54.296 31.691 40.761 -99.200 -91.000 HIS 178 0.900 64.016 19.081 21.606 -99.200 -91.000 HIS 187 0.900 46.522 24.903 26.861 -99.200 -91.000 HIS 194 0.900 41.638 17.282 22.182 -99.200 -91.000 TYR 223 0.840 60.619 27.030 42.232 -99.200 -91.000 PHE 233 1.000 50.457 28.057 55.974 -99.200 -91.000 HIS 258 0.900 47.511 10.457 55.924 -99.200 -91.000 HIS 260 0.900 50.559 14.763 49.832 -99.200 -91.000 HIS 303 0.900 54.779 25.454 62.491 -99.200 -91.000 HIS 310 0.900 57.054 9.271 57.187 -99.200 -91.000 TYR 330 0.840 44.000 18.726 48.758 -99.200 -91.000 HIS 362 0.900 33.923 17.131 54.644 -99.200 -91.000 PHE 365 1.000 40.471 25.189 55.789 -99.200 -91.000 PHE 385 1.000 43.175 11.203 76.901 -99.200 -91.000 PHE 406 1.000 69.354 20.724 57.281 -99.200 -91.000 PHE 442 1.000 67.908 7.949 47.993 -99.200 -91.000 PHE 456 1.000 62.450 5.875 49.376 -99.200 -91.000 HIS 483 0.900 64.292 2.009 58.438 -99.200 -91.000 PHE 485 1.000 69.782 5.840 56.264 -99.200 -91.000 HIS 521 0.900 62.326 16.059 55.519 -99.200 -91.000 HIS 560 0.900 49.191 10.129 44.101 -99.200 -91.000 TRP 569 1.040 58.599 17.660 38.285 -99.200 -91.000 TRP6 569 1.020 60.456 18.092 39.669 -99.200 -91.000 HIS 578 0.900 66.209 3.584 41.229 -99.200 -91.000 TYR 606 0.840 70.323 8.920 31.991 -99.200 -91.000 PHE 607 1.000 61.397 8.359 34.034 -99.200 -91.000 TRP 635 1.040 85.304 9.245 36.674 -99.200 -91.000 TRP6 635 1.020 84.981 6.928 36.397 -99.200 -91.000