============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 3 1.000 104.196 -12.947 32.407 -99.200 -91.000 HIS 4 0.900 110.371 -16.749 33.580 -99.200 -91.000 TRP 8 1.040 98.485 -11.880 31.080 -99.200 -91.000 TRP6 8 1.020 97.970 -14.096 30.419 -99.200 -91.000 TYR 17 0.840 95.820 10.775 26.895 -99.200 -91.000 HIS 32 0.900 95.548 23.721 38.734 -99.200 -91.000 TYR 42 0.840 92.121 3.714 43.584 -99.200 -91.000 HIS 44 0.900 93.848 -0.511 37.862 -99.200 -91.000 PHE 65 1.000 101.679 3.643 52.810 -99.200 -91.000 PHE 105 1.000 95.406 14.105 60.822 -99.200 -91.000 TRP 109 1.040 101.999 15.507 62.140 -99.200 -91.000 TRP6 109 1.020 103.375 16.775 60.691 -99.200 -91.000 TYR 117 0.840 112.457 20.766 57.708 -99.200 -91.000 PHE 121 1.000 116.088 20.373 50.546 -99.200 -91.000 HIS 124 0.900 105.183 23.912 49.178 -99.200 -91.000 PHE 125 1.000 103.013 20.985 56.895 -99.200 -91.000 HIS 126 0.900 97.549 20.337 49.469 -99.200 -91.000 HIS 153 0.900 109.488 25.884 60.742 -99.200 -91.000 HIS 155 0.900 113.109 26.762 56.396 -99.200 -91.000 PHE 156 1.000 106.624 23.547 59.821 -99.200 -91.000 TYR 162 0.840 92.660 16.904 51.708 -99.200 -91.000 HIS 164 0.900 87.210 11.361 49.929 -99.200 -91.000 PHE 165 1.000 82.115 16.416 48.970 -99.200 -91.000 TYR 175 0.840 76.751 12.658 55.931 -99.200 -91.000 PHE 176 1.000 78.288 15.943 47.003 -99.200 -91.000 TYR 178 0.840 76.359 18.113 57.647 -99.200 -91.000 TYR 180 0.840 79.527 22.358 47.465 -99.200 -91.000 PHE 183 1.000 85.798 22.251 51.607 -99.200 -91.000 HIS 185 0.900 80.160 27.470 59.566 -99.200 -91.000 TRP 189 1.040 85.345 27.948 61.137 -99.200 -91.000 TRP6 189 1.020 85.276 25.645 61.674 -99.200 -91.000 HIS 198 0.900 92.535 19.389 47.622 -99.200 -91.000 PHE 208 1.000 76.589 16.461 42.040 -99.200 -91.000 PHE 213 1.000 84.808 24.566 46.623 -99.200 -91.000 PHE 218 1.000 88.735 10.948 37.142 -99.200 -91.000 TYR 223 0.840 93.003 3.621 39.043 -99.200 -91.000 TYR 237 0.840 84.210 11.105 31.137 -99.200 -91.000 PHE 243 1.000 93.441 -5.646 37.236 -99.200 -91.000 HIS 246 0.900 93.217 -11.372 30.236 -99.200 -91.000 HIS 251 0.900 96.428 -32.348 34.136 -99.200 -91.000 PHE 263 1.000 93.930 -28.521 49.447 -99.200 -91.000 TYR 267 0.840 82.396 -31.136 41.060 -99.200 -91.000 TRP 274 1.040 86.179 -33.562 28.384 -99.200 -91.000 TRP6 274 1.020 88.264 -34.570 27.916 -99.200 -91.000 TYR 282 0.840 94.096 -19.602 49.495 -99.200 -91.000 TRP 286 1.040 89.760 -16.444 41.187 -99.200 -91.000 TRP6 286 1.020 88.835 -14.598 40.040 -99.200 -91.000 HIS 292 0.900 79.265 -21.805 45.891 -99.200 -91.000 PHE 293 1.000 82.444 -14.371 39.119 -99.200 -91.000 HIS 294 0.900 80.796 -16.534 35.575 -99.200 -91.000 HIS 346 0.900 79.751 -15.055 42.986 -99.200 -91.000 TYR 352 0.840 86.338 2.941 45.193 -99.200 -91.000 TYR 360 0.840 103.609 -11.039 46.480 -99.200 -91.000 PHE 366 1.000 101.708 -1.449 33.663 -99.200 -91.000 PHE 367 1.000 98.313 -5.095 26.172 -99.200 -91.000 HIS 369 0.900 100.507 5.579 21.959 -99.200 -91.000