============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. PHE 5 1.000 19.884 17.743 11.177 -99.200 -91.000 HIS 7 0.900 16.374 25.468 13.622 -99.200 -91.000 PHE 9 1.000 12.903 29.799 14.931 -99.200 -91.000 TRP 11 1.040 16.380 26.528 21.912 -99.200 -91.000 TRP6 11 1.020 16.710 24.905 23.602 -99.200 -91.000 TRP 13 1.040 25.981 32.143 20.116 -99.200 -91.000 TRP6 13 1.020 24.369 31.265 18.612 -99.200 -91.000 TYR 23 0.840 16.857 15.435 26.547 -99.200 -91.000 TYR 29 0.840 17.969 14.710 20.041 -99.200 -91.000 HIS 40 0.900 20.822 39.173 13.724 -99.200 -91.000 TRP 46 1.040 10.311 34.424 12.617 -99.200 -91.000 TRP6 46 1.020 11.212 33.637 10.572 -99.200 -91.000 TRP 47 1.040 10.430 38.438 10.097 -99.200 -91.000 TRP6 47 1.020 11.106 40.702 10.013 -99.200 -91.000 TYR 50 0.840 16.697 32.685 8.643 -99.200 -91.000 TYR 55 0.840 29.262 36.682 5.078 -99.200 -91.000 PHE 67 1.000 29.395 29.951 16.421 -99.200 -91.000 TYR 82 0.840 24.883 19.283 11.203 -99.200 -91.000 HIS 89 0.900 18.837 36.085 1.543 -99.200 -91.000 PHE 103 1.000 21.737 47.276 6.991 -99.200 -91.000 PHE 108 1.000 24.482 44.876 2.757 -99.200 -91.000 TYR 111 0.840 28.998 40.222 0.304 -99.200 -91.000 PHE 116 1.000 24.563 42.833 -2.454 -99.200 -91.000 HIS 117 0.900 22.578 37.688 -9.164 -99.200 -91.000 TYR 127 0.840 9.224 31.123 -6.112 -99.200 -91.000 TYR 132 0.840 18.292 36.263 -15.469 -99.200 -91.000 TYR 151 0.840 34.484 40.467 -2.510 -99.200 -91.000 TYR 159 0.840 29.908 32.844 7.931 -99.200 -91.000 PHE 171 1.000 29.933 25.109 7.649 -99.200 -91.000 PHE 173 1.000 26.094 25.661 1.325 -99.200 -91.000 HIS 178 0.900 14.620 31.909 -3.967 -99.200 -91.000 PHE 198 1.000 21.287 21.079 6.965 -99.200 -91.000 TYR 214 0.840 19.942 23.577 -5.887 -99.200 -91.000 PHE 223 1.000 11.158 22.770 3.047 -99.200 -91.000 TYR 225 0.840 9.593 12.275 6.074 -99.200 -91.000 PHE 233 1.000 0.943 10.037 11.512 -99.200 -91.000 TRP 240 1.040 -3.490 5.513 1.896 -99.200 -91.000 TRP6 240 1.020 -4.512 7.648 1.761 -99.200 -91.000 PHE 244 1.000 6.195 9.538 3.736 -99.200 -91.000 TRP 248 1.040 4.230 7.801 -0.637 -99.200 -91.000 TRP6 248 1.020 2.474 8.970 0.424 -99.200 -91.000 PHE 250 1.000 8.219 11.908 -0.079 -99.200 -91.000 PHE 259 1.000 11.884 19.774 7.187 -99.200 -91.000 HIS 263 0.900 12.910 28.859 10.313 -99.200 -91.000 HIS 269 0.900 6.493 32.808 6.087 -99.200 -91.000 PHE 278 1.000 4.551 24.724 19.079 -99.200 -91.000 TYR 284 0.840 5.705 18.001 16.475 -99.200 -91.000 PHE 290 1.000 6.042 6.692 8.900 -99.200 -91.000 TYR 294 0.840 9.376 4.540 5.921 -99.200 -91.000 TYR 296 0.840 13.115 9.488 2.309 -99.200 -91.000 TYR 298 0.840 21.417 13.923 9.609 -99.200 -91.000 TYR 305 0.840 9.940 31.319 19.268 -99.200 -91.000 PHE 307 1.000 3.825 30.553 16.131 -99.200 -91.000 HIS 308 0.900 2.570 33.229 23.583 -99.200 -91.000 HIS 321 0.900 19.420 24.521 30.169 -99.200 -91.000 PHE 329 1.000 9.144 19.910 28.770 -99.200 -91.000 TRP 333 1.040 12.882 29.094 25.583 -99.200 -91.000 TRP6 333 1.020 13.794 29.876 23.549 -99.200 -91.000 HIS 337 0.900 15.288 19.637 22.576 -99.200 -91.000 TRP 339 1.040 7.454 17.772 23.667 -99.200 -91.000 TRP6 339 1.020 5.550 18.116 22.311 -99.200 -91.000 TYR 341 0.840 4.434 8.688 23.350 -99.200 -91.000 PHE 348 1.000 12.716 1.730 16.319 -99.200 -91.000 TRP 356 1.040 20.371 2.510 8.066 -99.200 -91.000 TRP6 356 1.020 19.493 4.473 9.066 -99.200 -91.000 TRP 361 1.040 3.153 -1.686 6.329 -99.200 -91.000 TRP6 361 1.020 4.048 0.405 6.965 -99.200 -91.000 TRP 362 1.040 -1.188 -6.177 10.536 -99.200 -91.000 TRP6 362 1.020 -2.190 -4.539 11.919 -99.200 -91.000 PHE 371 1.000 8.040 0.822 10.432 -99.200 -91.000 HIS 378 0.900 7.786 -5.264 14.642 -99.200 -91.000 TYR 401 0.840 12.926 -7.122 23.104 -99.200 -91.000 TRP 436 1.040 -5.971 9.562 17.979 -99.200 -91.000 TRP6 436 1.020 -5.253 11.554 16.930 -99.200 -91.000 HIS 442 0.900 16.731 0.204 21.527 -99.200 -91.000