============================================================================= 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 4 0.840 -2.634 -51.621 4.577 -99.200 -91.000 TRP 6 1.040 -8.193 -54.027 6.164 -99.200 -91.000 TRP6 6 1.020 -6.021 -54.607 6.887 -99.200 -91.000 HIS 33 0.900 1.932 -40.756 39.319 -99.200 -91.000 HIS 34 0.900 5.407 -49.025 39.694 -99.200 -91.000 TYR 38 0.840 -0.578 -47.295 26.807 -99.200 -91.000 PHE 54 1.000 -5.138 -43.230 4.036 -99.200 -91.000 HIS 63 0.900 6.413 -26.254 -9.720 -99.200 -91.000 TYR 64 0.840 6.201 -36.782 -8.463 -99.200 -91.000 HIS 95 0.900 17.460 -61.757 20.552 -99.200 -91.000 PHE 101 1.000 9.408 -71.152 3.450 -99.200 -91.000 TYR 103 0.840 15.977 -70.172 7.189 -99.200 -91.000 HIS 111 0.900 27.985 -66.710 8.200 -99.200 -91.000 HIS 118 0.900 13.824 -70.457 2.501 -99.200 -91.000 TRP 123 1.040 20.224 -64.170 -5.834 -99.200 -91.000 TRP6 123 1.020 19.919 -61.904 -5.250 -99.200 -91.000 PHE 145 1.000 3.300 -45.387 22.467 -99.200 -91.000 PHE 159 1.000 7.278 -59.922 10.048 -99.200 -91.000 TYR 173 0.840 23.721 -52.627 4.301 -99.200 -91.000 TYR 188 0.840 19.613 -40.153 4.115 -99.200 -91.000 PHE 190 1.000 17.103 -41.515 8.859 -99.200 -91.000 TYR 192 0.840 23.384 -33.784 8.373 -99.200 -91.000 PHE 200 1.000 20.531 -29.279 7.475 -99.200 -91.000 TRP 205 1.040 16.186 -19.687 13.410 -99.200 -91.000 TRP6 205 1.020 13.976 -20.272 12.844 -99.200 -91.000 PHE 214 1.000 6.856 -25.931 6.362 -99.200 -91.000 TYR 216 0.840 2.632 -32.022 5.145 -99.200 -91.000 PHE 221 1.000 5.649 -40.748 3.587 -99.200 -91.000 TYR 237 0.840 14.989 -48.401 -4.938 -99.200 -91.000 TYR 258 0.840 11.076 -53.831 -1.858 -99.200 -91.000 TYR 273 0.840 -2.882 -58.056 -2.838 -99.200 -91.000 TYR 293 0.840 14.970 -34.286 -2.087 -99.200 -91.000 PHE 336 1.000 5.047 -28.419 2.078 -99.200 -91.000 TYR 343 0.840 3.023 -33.014 -5.526 -99.200 -91.000 TYR 355 0.840 6.881 -16.585 11.848 -99.200 -91.000 HIS 371 0.900 23.354 -20.480 28.737 -99.200 -91.000 TYR 379 0.840 22.076 -22.335 19.560 -99.200 -91.000 TYR 380 0.840 19.986 -29.155 25.038 -99.200 -91.000 TRP 394 1.040 7.856 -53.161 29.058 -99.200 -91.000 TRP6 394 1.020 5.539 -53.392 29.451 -99.200 -91.000 HIS 399 0.900 16.870 -59.365 28.692 -99.200 -91.000 TRP 405 1.040 18.292 -49.082 29.161 -99.200 -91.000 TRP6 405 1.020 20.565 -48.642 29.615 -99.200 -91.000 PHE 412 1.000 16.689 -37.427 22.315 -99.200 -91.000 TRP 417 1.040 15.226 -35.231 28.731 -99.200 -91.000 TRP6 417 1.020 15.330 -37.234 27.490 -99.200 -91.000 HIS 425 0.900 16.377 -46.741 36.827 -99.200 -91.000 PHE 426 1.000 17.899 -47.735 32.385 -99.200 -91.000 PHE 427 1.000 26.658 -45.850 33.466 -99.200 -91.000 TYR 445 0.840 20.182 -41.222 12.839 -99.200 -91.000 TYR 449 0.840 24.602 -49.326 15.370 -99.200 -91.000 HIS 464 0.900 25.091 -35.981 21.892 -99.200 -91.000 PHE 469 1.000 30.970 -36.258 28.611 -99.200 -91.000 HIS 472 0.900 26.200 -23.666 33.894 -99.200 -91.000 TYR 474 0.840 20.450 -28.478 30.660 -99.200 -91.000 TRP 497 1.040 15.853 -38.654 39.619 -99.200 -91.000 TRP6 497 1.020 16.159 -40.960 39.218 -99.200 -91.000 HIS 499 0.900 21.371 -38.963 48.751 -99.200 -91.000 TYR 521 0.840 35.807 -37.455 30.996 -99.200 -91.000 PHE 523 1.000 26.489 -40.692 36.712 -99.200 -91.000 TRP 525 1.040 25.174 -34.971 36.130 -99.200 -91.000 TRP6 525 1.020 23.560 -35.348 37.818 -99.200 -91.000 TRP 547 1.040 27.963 -46.336 15.500 -99.200 -91.000 TRP6 547 1.020 27.542 -45.695 17.731 -99.200 -91.000 PHE 548 1.000 25.474 -41.022 14.421 -99.200 -91.000 TYR 552 0.840 20.732 -48.871 7.328 -99.200 -91.000 TYR 558 0.840 23.996 -57.216 15.448 -99.200 -91.000 HIS 559 0.900 24.949 -50.831 10.453 -99.200 -91.000