============================================================================= 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 21.625 -28.449 12.118 -99.200 -91.000 TRP6 13 1.020 19.603 -27.507 12.906 -99.200 -91.000 TRP 16 1.040 21.352 -22.284 22.334 -99.200 -91.000 TRP6 16 1.020 19.374 -21.050 22.735 -99.200 -91.000 PHE 19 1.000 19.543 -21.577 11.905 -99.200 -91.000 PHE 38 1.000 13.813 -27.464 14.445 -99.200 -91.000 TRP 50 1.040 24.866 -32.474 5.711 -99.200 -91.000 TRP6 50 1.020 26.960 -31.757 6.539 -99.200 -91.000 TYR 55 0.840 27.748 -35.262 10.756 -99.200 -91.000 TYR 57 0.840 20.268 -39.258 17.597 -99.200 -91.000 TRP 64 1.040 10.258 -27.520 22.222 -99.200 -91.000 TRP6 64 1.020 8.222 -28.702 22.488 -99.200 -91.000 PHE 81 1.000 8.098 -25.868 16.075 -99.200 -91.000 HIS 83 0.900 1.500 -29.068 8.393 -99.200 -91.000 PHE 87 1.000 3.702 -32.698 8.662 -99.200 -91.000 TYR 91 0.840 9.732 -33.838 5.651 -99.200 -91.000 HIS 93 0.900 10.691 -41.023 13.493 -99.200 -91.000 TYR 102 0.840 15.561 -26.910 25.920 -99.200 -91.000 PHE 108 1.000 8.735 -19.832 34.461 -99.200 -91.000 TYR 113 0.840 9.781 -19.995 24.595 -99.200 -91.000 PHE 128 1.000 9.198 -34.284 25.581 -99.200 -91.000 TRP 131 1.040 3.846 -35.311 20.690 -99.200 -91.000 TRP6 131 1.020 4.675 -33.312 21.648 -99.200 -91.000 PHE 142 1.000 14.405 -19.272 34.804 -99.200 -91.000 TYR 152 0.840 19.079 -33.046 34.881 -99.200 -91.000 PHE 168 1.000 17.652 -37.818 30.480 -99.200 -91.000 TRP 172 1.040 22.377 -32.996 38.284 -99.200 -91.000 TRP6 172 1.020 22.096 -35.208 39.076 -99.200 -91.000 TYR 175 0.840 22.118 -25.969 34.494 -99.200 -91.000 TYR 185 0.840 31.402 -36.306 35.720 -99.200 -91.000 TRP 195 1.040 28.481 -36.477 31.367 -99.200 -91.000 TRP6 195 1.020 28.234 -38.822 31.244 -99.200 -91.000 TYR 198 0.840 33.817 -25.056 31.400 -99.200 -91.000 TRP 205 1.040 41.180 -20.203 18.781 -99.200 -91.000 TRP6 205 1.020 40.839 -22.497 18.298 -99.200 -91.000 TRP 206 1.040 38.407 -16.320 25.783 -99.200 -91.000 TRP6 206 1.020 36.609 -16.968 27.186 -99.200 -91.000 TRP 214 1.040 36.174 -27.078 33.579 -99.200 -91.000 TRP6 214 1.020 34.856 -29.028 33.354 -99.200 -91.000 PHE 215 1.000 35.037 -31.269 28.493 -99.200 -91.000 HIS 218 0.900 38.941 -29.329 36.020 -99.200 -91.000 HIS 230 0.900 29.517 -44.761 29.970 -99.200 -91.000 TRP 231 1.040 28.881 -41.333 24.005 -99.200 -91.000 TRP6 231 1.020 30.868 -42.537 23.570 -99.200 -91.000 PHE 242 1.000 27.528 -15.977 11.054 -99.200 -91.000 TRP 256 1.040 33.621 -30.728 20.216 -99.200 -91.000 TRP6 256 1.020 35.002 -29.067 21.196 -99.200 -91.000 HIS 301 0.900 55.520 -34.035 25.061 -99.200 -91.000 TYR 310 0.840 44.563 -32.267 23.174 -99.200 -91.000 PHE 323 1.000 51.586 -34.819 15.841 -99.200 -91.000 PHE 324 1.000 44.968 -26.597 19.696 -99.200 -91.000 TYR 332 0.840 57.324 -24.814 16.607 -99.200 -91.000 TYR 334 0.840 55.797 -31.361 18.247 -99.200 -91.000 HIS 335 0.900 62.042 -30.144 13.736 -99.200 -91.000 PHE 343 1.000 52.261 -43.894 20.076 -99.200 -91.000 TYR 349 0.840 53.247 -47.813 16.129 -99.200 -91.000 TYR 355 0.840 41.314 -31.791 9.143 -99.200 -91.000 PHE 369 1.000 56.583 -37.571 14.363 -99.200 -91.000 TRP 381 1.040 50.500 -37.620 11.368 -99.200 -91.000 TRP6 381 1.020 52.658 -38.334 12.002 -99.200 -91.000 TYR 382 0.840 43.460 -45.007 11.526 -99.200 -91.000 TYR 384 0.840 47.813 -47.352 9.212 -99.200 -91.000