============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. HIS 11 0.900 35.211 57.536 31.127 -99.200 -91.000 TYR 13 0.840 38.909 57.984 25.738 -99.200 -91.000 TYR 14 0.840 36.691 60.889 17.674 -99.200 -91.000 TRP 18 1.040 40.774 60.276 6.800 -99.200 -91.000 TRP6 18 1.020 39.070 58.792 6.088 -99.200 -91.000 HIS 21 0.900 48.129 56.110 11.252 -99.200 -91.000 TRP 25 1.040 51.472 49.467 18.045 -99.200 -91.000 TRP6 25 1.020 53.015 48.635 19.684 -99.200 -91.000 TRP 28 1.040 59.022 37.606 12.566 -99.200 -91.000 TRP6 28 1.020 59.863 38.961 10.801 -99.200 -91.000 TRP 35 1.040 52.312 32.717 8.428 -99.200 -91.000 TRP6 35 1.020 51.582 34.475 6.994 -99.200 -91.000 HIS 37 0.900 58.955 26.636 0.384 -99.200 -91.000 PHE 46 1.000 53.417 39.562 8.066 -99.200 -91.000 PHE 56 1.000 54.981 56.946 3.353 -99.200 -91.000 TRP 68 1.040 63.389 40.679 20.059 -99.200 -91.000 TRP6 68 1.020 65.690 41.220 20.060 -99.200 -91.000 TRP 88 1.040 47.020 36.618 10.358 -99.200 -91.000 TRP6 88 1.020 47.251 37.332 8.121 -99.200 -91.000 PHE 89 1.000 50.467 42.238 16.587 -99.200 -91.000 PHE 96 1.000 46.360 51.874 19.968 -99.200 -91.000 TRP 110 1.040 37.535 45.269 19.366 -99.200 -91.000 TRP6 110 1.020 35.559 46.498 19.780 -99.200 -91.000 PHE 112 1.000 41.542 36.620 17.478 -99.200 -91.000 TRP 115 1.040 40.149 36.083 11.956 -99.200 -91.000 TRP6 115 1.020 42.292 35.276 12.609 -99.200 -91.000 TYR 123 0.840 45.255 30.954 14.827 -99.200 -91.000 TRP 126 1.040 40.832 31.743 20.813 -99.200 -91.000 TRP6 126 1.020 39.900 29.744 19.877 -99.200 -91.000 HIS 128 0.900 51.106 32.148 23.623 -99.200 -91.000 PHE 145 1.000 37.416 52.907 27.761 -99.200 -91.000 HIS 147 0.900 31.872 44.873 24.347 -99.200 -91.000 HIS 156 0.900 37.973 49.849 6.866 -99.200 -91.000 HIS 178 0.900 26.646 36.730 23.103 -99.200 -91.000 TYR 190 0.840 33.098 49.301 24.538 -99.200 -91.000 PHE 196 1.000 26.352 50.698 13.561 -99.200 -91.000 TRP 198 1.040 24.506 46.717 9.604 -99.200 -91.000 TRP6 198 1.020 25.692 45.005 10.722 -99.200 -91.000 TYR 204 0.840 34.442 33.171 -4.840 -99.200 -91.000 HIS 212 0.900 37.851 40.271 9.226 -99.200 -91.000 PHE 218 1.000 33.297 54.980 5.495 -99.200 -91.000 TRP 228 1.040 33.239 46.592 -10.848 -99.200 -91.000 TRP6 228 1.020 31.026 46.683 -9.962 -99.200 -91.000 TYR 237 0.840 28.545 41.279 -12.376 -99.200 -91.000 TYR 264 0.840 37.288 47.375 -12.950 -99.200 -91.000 TYR 270 0.840 41.741 30.324 -9.415 -99.200 -91.000 TYR 297 0.840 45.090 45.411 -6.994 -99.200 -91.000 PHE 300 1.000 43.530 51.677 0.718 -99.200 -91.000 TYR 301 0.840 48.544 51.274 8.223 -99.200 -91.000 PHE 312 1.000 46.785 41.296 -4.530 -99.200 -91.000 PHE 329 1.000 43.216 57.333 0.008 -99.200 -91.000 HIS 331 0.900 46.088 66.910 -0.335 -99.200 -91.000 HIS 332 0.900 47.240 60.243 2.399 -99.200 -91.000 HIS 351 0.900 42.858 47.791 7.036 -99.200 -91.000