============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. HIS 1 0.900 -12.318 -15.121 43.104 -99.200 -91.000 TYR 4 0.840 -20.959 -11.253 31.850 -99.200 -91.000 TRP 6 1.040 -26.218 -13.623 33.867 -99.200 -91.000 TRP6 6 1.020 -25.883 -11.881 32.299 -99.200 -91.000 HIS 33 0.900 -28.423 -24.665 -2.130 -99.200 -91.000 HIS 34 0.900 -33.131 -17.755 -1.587 -99.200 -91.000 TYR 38 0.840 -27.677 -18.558 11.656 -99.200 -91.000 PHE 54 1.000 -15.837 -18.519 31.684 -99.200 -91.000 HIS 63 0.900 8.934 -18.411 33.211 -99.200 -91.000 TYR 64 0.840 0.639 -11.995 35.091 -99.200 -91.000 HIS 95 0.900 -25.917 7.075 10.539 -99.200 -91.000 PHE 101 1.000 -27.576 11.056 31.061 -99.200 -91.000 TYR 103 0.840 -25.392 14.174 24.471 -99.200 -91.000 HIS 118 0.900 -24.357 14.197 29.526 -99.200 -91.000 HIS 120 0.900 -16.837 21.129 28.337 -99.200 -91.000 TRP 123 1.040 -12.415 15.715 31.842 -99.200 -91.000 TRP6 123 1.020 -11.342 13.903 30.756 -99.200 -91.000 PHE 145 1.000 -22.324 -15.721 12.645 -99.200 -91.000 PHE 157 1.000 -24.317 0.109 23.993 -99.200 -91.000 TYR 171 0.840 -7.819 8.120 18.712 -99.200 -91.000 TYR 186 0.840 -1.146 -3.201 18.198 -99.200 -91.000 PHE 188 1.000 -6.112 -5.301 15.913 -99.200 -91.000 TYR 190 0.840 2.790 -6.086 11.102 -99.200 -91.000 PHE 198 1.000 5.757 -10.462 12.114 -99.200 -91.000 TRP 203 1.040 6.775 -21.516 7.697 -99.200 -91.000 TRP6 203 1.020 5.538 -22.490 9.447 -99.200 -91.000 PHE 212 1.000 1.337 -22.609 19.560 -99.200 -91.000 TYR 214 0.840 -4.526 -20.852 24.063 -99.200 -91.000 PHE 219 1.000 -8.296 -12.651 25.900 -99.200 -91.000 TYR 235 0.840 -4.592 1.137 29.674 -99.200 -91.000 TYR 256 0.840 -12.037 1.473 30.647 -99.200 -91.000 TYR 271 0.840 -21.473 -5.073 39.298 -99.200 -91.000 TYR 291 0.840 3.727 -9.181 24.020 -99.200 -91.000 PHE 334 1.000 0.958 -20.941 24.564 -99.200 -91.000 TYR 341 0.840 0.403 -17.338 33.215 -99.200 -91.000 TYR 353 0.840 5.196 -29.846 12.769 -99.200 -91.000 HIS 369 0.900 2.258 -19.382 -9.298 -99.200 -91.000 TYR 377 0.840 4.715 -17.257 -0.219 -99.200 -91.000 TYR 378 0.840 -3.938 -15.534 -2.175 -99.200 -91.000 TRP 392 1.040 -29.224 -9.442 6.222 -99.200 -91.000 TRP6 392 1.020 -30.468 -11.054 7.442 -99.200 -91.000 HIS 397 0.900 -30.420 0.290 1.193 -99.200 -91.000 TRP 403 1.040 -21.211 -4.574 -0.300 -99.200 -91.000 TRP6 403 1.020 -19.936 -3.319 -1.831 -99.200 -91.000 TYR 410 0.840 -10.177 -11.878 3.680 -99.200 -91.000 TRP 415 1.040 -12.477 -15.842 -1.292 -99.200 -91.000 TRP6 415 1.020 -13.338 -14.124 0.108 -99.200 -91.000 HIS 423 0.900 -24.459 -10.010 -6.289 -99.200 -91.000 PHE 424 1.000 -22.334 -6.931 -2.845 -99.200 -91.000 PHE 425 1.000 -16.939 -1.934 -8.333 -99.200 -91.000 TYR 443 0.840 -6.440 -4.412 11.125 -99.200 -91.000 TYR 447 0.840 -10.973 3.245 8.584 -99.200 -91.000 HIS 462 0.900 -4.720 -6.433 -0.548 -99.200 -91.000 PHE 467 1.000 -5.550 -3.720 -8.876 -99.200 -91.000 HIS 470 0.900 -0.931 -16.414 -13.647 -99.200 -91.000 TYR 472 0.840 -6.088 -16.753 -7.371 -99.200 -91.000 TRP 495 1.040 -20.076 -15.937 -9.708 -99.200 -91.000 TRP6 495 1.020 -21.377 -14.007 -9.248 -99.200 -91.000 HIS 497 0.900 -21.485 -14.763 -20.355 -99.200 -91.000 TYR 519 0.840 -5.316 -0.048 -12.927 -99.200 -91.000 PHE 521 1.000 -14.997 -6.124 -12.279 -99.200 -91.000 TRP 523 1.040 -11.033 -10.706 -12.540 -99.200 -91.000 TRP6 523 1.020 -12.843 -12.148 -13.022 -99.200 -91.000 TRP 545 1.040 -7.551 3.836 5.933 -99.200 -91.000 TRP6 545 1.020 -8.532 2.322 4.401 -99.200 -91.000 PHE 546 1.000 -4.596 -1.347 6.912 -99.200 -91.000 TYR 550 0.840 -8.564 2.577 17.103 -99.200 -91.000 TYR 556 0.840 -17.088 8.468 10.462 -99.200 -91.000 HIS 557 0.900 -9.271 6.033 12.753 -99.200 -91.000