============================================================================= 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 26 1.040 53.178 -4.458 53.492 -99.200 -91.000 TRP6 26 1.020 53.075 -2.657 55.023 -99.200 -91.000 TYR 29 0.840 51.889 -6.693 46.670 -99.200 -91.000 PHE 38 1.000 46.950 -9.108 28.868 -99.200 -91.000 HIS 47 0.900 43.400 6.156 27.272 -99.200 -91.000 PHE 58 1.000 57.860 -10.555 24.943 -99.200 -91.000 HIS 90 0.900 53.391 17.165 42.679 -99.200 -91.000 HIS 93 0.900 50.526 21.681 47.950 -99.200 -91.000 HIS 96 0.900 43.628 25.243 49.708 -99.200 -91.000 HIS 99 0.900 42.070 30.609 43.949 -99.200 -91.000 TYR 112 0.840 45.332 30.559 56.334 -99.200 -91.000 HIS 121 0.900 59.563 43.017 49.316 -99.200 -91.000 PHE 151 1.000 47.471 26.896 38.535 -99.200 -91.000 HIS 152 0.900 44.968 32.248 32.599 -99.200 -91.000 TRP 160 1.040 56.160 29.869 40.452 -99.200 -91.000 TRP6 160 1.020 54.731 31.756 40.400 -99.200 -91.000 HIS 176 0.900 64.539 19.130 21.523 -99.200 -91.000 HIS 185 0.900 46.844 24.988 26.697 -99.200 -91.000 HIS 192 0.900 42.006 17.421 22.069 -99.200 -91.000 TYR 221 0.840 61.057 27.062 41.977 -99.200 -91.000 PHE 231 1.000 50.961 28.333 55.635 -99.200 -91.000 HIS 256 0.900 47.916 10.706 55.620 -99.200 -91.000 HIS 258 0.900 50.439 15.102 49.656 -99.200 -91.000 HIS 301 0.900 55.432 25.692 61.998 -99.200 -91.000 HIS 308 0.900 57.456 9.570 56.922 -99.200 -91.000 TYR 328 0.840 44.478 18.888 48.559 -99.200 -91.000 HIS 360 0.900 34.149 17.333 54.215 -99.200 -91.000 PHE 363 1.000 41.160 24.873 57.517 -99.200 -91.000 PHE 383 1.000 43.484 11.675 76.390 -99.200 -91.000 PHE 404 1.000 69.937 20.835 56.921 -99.200 -91.000 PHE 440 1.000 68.331 8.041 47.759 -99.200 -91.000 PHE 454 1.000 62.844 6.054 49.173 -99.200 -91.000 HIS 481 0.900 64.684 2.215 58.136 -99.200 -91.000 PHE 483 1.000 70.214 5.991 55.969 -99.200 -91.000 HIS 519 0.900 62.807 16.218 55.221 -99.200 -91.000 HIS 558 0.900 49.530 10.318 43.833 -99.200 -91.000 TRP 567 1.040 59.024 17.792 38.043 -99.200 -91.000 TRP6 567 1.020 60.901 18.164 39.437 -99.200 -91.000 HIS 576 0.900 66.590 3.716 41.068 -99.200 -91.000 TYR 604 0.840 70.752 8.821 31.810 -99.200 -91.000 PHE 605 1.000 61.754 8.461 33.896 -99.200 -91.000 TRP 633 1.040 85.741 9.069 36.500 -99.200 -91.000 TRP6 633 1.020 85.408 6.743 36.304 -99.200 -91.000