============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TRP 13 1.040 53.299 -7.737 3.208 -99.200 -91.000 TRP6 13 1.020 55.561 -8.264 3.693 -99.200 -91.000 TRP 16 1.040 56.540 -9.062 14.550 -99.200 -91.000 TRP6 16 1.020 58.639 -10.092 14.897 -99.200 -91.000 PHE 19 1.000 55.586 -14.106 5.362 -99.200 -91.000 PHE 38 1.000 61.559 -8.144 3.717 -99.200 -91.000 TRP 50 1.040 48.118 -6.648 -3.171 -99.200 -91.000 TRP6 50 1.020 46.392 -6.808 -1.573 -99.200 -91.000 TYR 55 0.840 46.488 -1.881 0.869 -99.200 -91.000 TYR 57 0.840 55.203 4.248 3.143 -99.200 -91.000 TRP 64 1.040 66.809 -4.937 9.467 -99.200 -91.000 TRP6 64 1.020 68.777 -3.847 8.736 -99.200 -91.000 PHE 81 1.000 67.403 -9.094 4.206 -99.200 -91.000 HIS 83 0.900 71.584 -9.741 -5.269 -99.200 -91.000 PHE 87 1.000 69.029 -6.467 -5.818 -99.200 -91.000 TYR 91 0.840 62.793 -6.189 -7.509 -99.200 -91.000 HIS 93 0.900 63.104 3.750 -3.569 -99.200 -91.000 TYR 102 0.840 62.681 -3.741 14.309 -99.200 -91.000 PHE 108 1.000 71.990 -6.760 22.931 -99.200 -91.000 TYR 113 0.840 68.496 -10.810 14.555 -99.200 -91.000 PHE 128 1.000 68.276 2.655 9.456 -99.200 -91.000 TRP 131 1.040 72.051 1.201 3.385 -99.200 -91.000 TRP6 131 1.020 71.564 -0.212 5.217 -99.200 -91.000 PHE 142 1.000 66.604 -6.799 25.010 -99.200 -91.000 TYR 152 0.840 61.265 6.017 20.295 -99.200 -91.000 PHE 168 1.000 61.105 8.357 14.328 -99.200 -91.000 TRP 172 1.040 58.961 7.175 24.325 -99.200 -91.000 TRP6 172 1.020 59.295 9.505 24.079 -99.200 -91.000 TYR 175 0.840 58.609 -1.418 23.694 -99.200 -91.000 TYR 185 0.840 49.254 9.502 23.125 -99.200 -91.000 TRP 195 1.040 51.122 7.808 18.515 -99.200 -91.000 TRP6 195 1.020 51.123 9.911 17.429 -99.200 -91.000 TYR 198 0.840 46.711 -2.329 24.592 -99.200 -91.000 TRP 205 1.040 36.561 -11.464 17.486 -99.200 -91.000 TRP6 205 1.020 36.659 -9.604 16.025 -99.200 -91.000 TRP 206 1.040 41.365 -12.074 24.493 -99.200 -91.000 TRP6 206 1.020 43.571 -11.348 24.957 -99.200 -91.000 TRP 214 1.040 44.884 0.521 26.196 -99.200 -91.000 TRP6 214 1.020 45.948 2.154 24.856 -99.200 -91.000 PHE 215 1.000 44.359 2.220 19.623 -99.200 -91.000 HIS 218 0.900 42.717 3.761 28.041 -99.200 -91.000 HIS 230 0.900 49.096 14.972 14.081 -99.200 -91.000 TRP 231 1.040 48.452 9.320 10.115 -99.200 -91.000 TRP6 231 1.020 46.357 10.354 9.738 -99.200 -91.000 PHE 242 1.000 48.130 -19.164 8.887 -99.200 -91.000 TRP 256 1.040 43.568 -1.700 12.440 -99.200 -91.000 TRP6 256 1.020 42.601 -2.742 14.333 -99.200 -91.000 HIS 301 0.900 23.689 4.144 21.564 -99.200 -91.000 TYR 310 0.840 33.532 1.284 17.268 -99.200 -91.000 PHE 323 1.000 24.827 1.175 11.693 -99.200 -91.000 PHE 324 1.000 32.714 -5.100 16.587 -99.200 -91.000 TYR 332 0.840 20.269 -7.316 18.067 -99.200 -91.000 TYR 334 0.840 21.630 -0.753 16.397 -99.200 -91.000 HIS 335 0.900 14.523 -3.358 14.525 -99.200 -91.000 PHE 343 1.000 24.947 10.837 11.372 -99.200 -91.000 TYR 349 0.840 22.079 13.120 7.051 -99.200 -91.000 TYR 355 0.840 33.232 -4.843 4.389 -99.200 -91.000 PHE 369 1.000 19.443 3.345 10.448 -99.200 -91.000 TRP 381 1.040 24.580 1.763 6.208 -99.200 -91.000 TRP6 381 1.020 22.570 2.754 6.963 -99.200 -91.000 TYR 382 0.840 31.177 8.057 1.535 -99.200 -91.000 TYR 384 0.840 26.434 9.931 -0.154 -99.200 -91.000