============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. TRP 24 1.040 31.980 60.120 61.382 -99.200 -91.000 TRP6 24 1.020 31.606 58.378 62.940 -99.200 -91.000 TYR 56 0.840 18.008 53.715 46.505 -99.200 -91.000 PHE 61 1.000 36.617 63.723 55.051 -99.200 -91.000 TRP 67 1.040 37.091 74.279 52.820 -99.200 -91.000 TRP6 67 1.020 37.542 72.541 54.344 -99.200 -91.000 PHE 73 1.000 29.378 58.710 43.754 -99.200 -91.000 PHE 83 1.000 28.751 51.565 33.098 -99.200 -91.000 TRP 84 1.040 33.807 47.813 25.011 -99.200 -91.000 TRP6 84 1.020 34.608 45.601 25.294 -99.200 -91.000 HIS 92 0.900 54.971 54.254 20.342 -99.200 -91.000 TYR 111 0.840 34.647 61.839 34.218 -99.200 -91.000 PHE 112 1.000 31.000 67.500 38.489 -99.200 -91.000 PHE 120 1.000 22.923 54.271 38.269 -99.200 -91.000 TYR 123 0.840 19.505 53.066 41.701 -99.200 -91.000 PHE 126 1.000 25.661 64.873 47.299 -99.200 -91.000 TYR 140 0.840 22.311 69.572 47.544 -99.200 -91.000 TYR 142 0.840 27.126 64.278 41.834 -99.200 -91.000 TRP 149 1.040 28.664 55.645 38.955 -99.200 -91.000 TRP6 149 1.020 27.736 55.934 36.818 -99.200 -91.000 PHE 156 1.000 33.955 63.320 28.213 -99.200 -91.000 PHE 167 1.000 34.267 69.204 12.883 -99.200 -91.000 TYR 177 0.840 45.425 59.861 16.930 -99.200 -91.000 TYR 179 0.840 44.839 59.496 26.886 -99.200 -91.000 TYR 184 0.840 45.408 64.363 22.488 -99.200 -91.000 HIS 194 0.900 44.460 72.909 12.324 -99.200 -91.000 HIS 204 0.900 29.346 69.083 16.065 -99.200 -91.000 TRP 208 1.040 25.960 68.390 19.704 -99.200 -91.000 TRP6 208 1.020 23.907 67.339 20.217 -99.200 -91.000 HIS 217 0.900 43.047 81.432 27.521 -99.200 -91.000 PHE 223 1.000 51.011 69.924 20.881 -99.200 -91.000 TRP 225 1.040 49.334 62.614 25.220 -99.200 -91.000 TRP6 225 1.020 49.754 60.490 24.269 -99.200 -91.000 TYR 228 0.840 55.347 58.264 24.407 -99.200 -91.000 HIS 231 0.900 60.174 68.045 20.120 -99.200 -91.000 TRP 235 1.040 58.327 59.385 18.000 -99.200 -91.000 TRP6 235 1.020 58.861 57.983 19.833 -99.200 -91.000 TRP 248 1.040 72.916 52.263 42.624 -99.200 -91.000 TRP6 248 1.020 71.564 53.473 41.115 -99.200 -91.000 TRP 262 1.040 58.881 56.559 28.892 -99.200 -91.000 TRP6 262 1.020 56.751 55.718 28.320 -99.200 -91.000 TYR 267 0.840 67.525 57.985 24.224 -99.200 -91.000 HIS 311 0.900 65.409 62.927 15.527 -99.200 -91.000 TYR 314 0.840 55.570 62.875 14.604 -99.200 -91.000 TYR 315 0.840 52.650 54.505 8.987 -99.200 -91.000 TRP 333 1.040 66.978 37.840 21.122 -99.200 -91.000 TRP6 333 1.020 68.151 37.036 19.239 -99.200 -91.000 TYR 335 0.840 61.557 45.857 18.641 -99.200 -91.000 TYR 338 0.840 65.256 50.952 8.481 -99.200 -91.000 PHE 342 1.000 70.633 52.226 8.277 -99.200 -91.000 TYR 350 0.840 61.580 38.040 22.871 -99.200 -91.000 HIS 357 0.900 65.662 22.853 29.475 -99.200 -91.000 TRP 379 1.040 53.397 52.278 12.408 -99.200 -91.000 TRP6 379 1.020 55.018 50.987 13.546 -99.200 -91.000 PHE 385 1.000 59.756 41.147 11.171 -99.200 -91.000 TRP 394 1.040 63.347 30.268 8.319 -99.200 -91.000 TRP6 394 1.020 62.365 30.372 10.456 -99.200 -91.000 TRP 397 1.040 64.199 25.965 14.009 -99.200 -91.000 TRP6 397 1.020 64.896 24.680 15.855 -99.200 -91.000 TRP 398 1.040 61.171 26.210 7.096 -99.200 -91.000 TRP6 398 1.020 59.363 24.904 6.293 -99.200 -91.000 TYR 401 0.840 61.028 23.106 17.027 -99.200 -91.000 TRP 402 1.040 58.626 19.665 18.467 -99.200 -91.000 TRP6 402 1.020 56.792 20.930 19.277 -99.200 -91.000 TRP 406 1.040 54.302 32.669 8.259 -99.200 -91.000 TRP6 406 1.020 55.141 32.440 6.072 -99.200 -91.000 TRP 410 1.040 62.957 35.521 6.685 -99.200 -91.000 TRP6 410 1.020 65.243 34.968 6.834 -99.200 -91.000 PHE 412 1.000 72.880 36.986 6.200 -99.200 -91.000 TRP 422 1.040 75.843 28.101 18.605 -99.200 -91.000 TRP6 422 1.020 78.053 28.898 18.315 -99.200 -91.000 TYR 423 0.840 73.418 20.609 20.036 -99.200 -91.000 PHE 436 1.000 79.309 5.577 26.095 -99.200 -91.000 TYR 437 0.840 72.186 -0.247 24.564 -99.200 -91.000 TYR 453 0.840 79.354 4.809 30.760 -99.200 -91.000 TYR 479 0.840 78.265 16.485 32.081 -99.200 -91.000 TYR 497 0.840 63.150 16.349 31.479 -99.200 -91.000 TYR 528 0.840 70.488 7.411 15.996 -99.200 -91.000 TRP 531 1.040 62.082 6.829 24.711 -99.200 -91.000 TRP6 531 1.020 60.305 5.362 24.185 -99.200 -91.000 HIS 535 0.900 61.043 -0.014 34.265 -99.200 -91.000