============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. PHE 1 1.000 -7.002 21.633 -46.666 -99.200 -91.000 TRP 3 1.040 -3.737 17.328 -45.656 -99.200 -91.000 TRP6 3 1.020 -2.502 18.830 -44.284 -99.200 -91.000 TYR 6 0.840 -2.589 24.747 -45.812 -99.200 -91.000 PHE 12 1.000 2.227 25.562 -45.402 -99.200 -91.000 PHE 20 1.000 2.739 11.403 -37.854 -99.200 -91.000 HIS 22 0.900 -0.074 7.029 -33.825 -99.200 -91.000 TRP 29 1.040 6.369 6.252 -45.435 -99.200 -91.000 TRP6 29 1.020 4.373 5.738 -46.519 -99.200 -91.000 PHE 48 1.000 -3.602 0.084 -63.900 -99.200 -91.000 TRP 49 1.040 3.469 6.129 -68.627 -99.200 -91.000 TRP6 49 1.020 4.225 4.606 -70.297 -99.200 -91.000 TYR 59 0.840 -0.694 7.372 -44.203 -99.200 -91.000 TYR 65 0.840 0.171 9.818 -65.650 -99.200 -91.000 PHE 68 1.000 3.541 14.416 -68.933 -99.200 -91.000 PHE 76 1.000 -1.172 11.374 -61.240 -99.200 -91.000 TRP 77 1.040 -0.661 17.178 -54.678 -99.200 -91.000 TRP6 77 1.020 1.092 16.669 -53.190 -99.200 -91.000 HIS 86 0.900 -2.056 -1.943 -58.474 -99.200 -91.000 TRP 90 1.040 -0.703 -4.951 -59.925 -99.200 -91.000 TRP6 90 1.020 -2.381 -3.906 -61.244 -99.200 -91.000 HIS 106 0.900 1.809 11.209 -81.762 -99.200 -91.000 TYR 108 0.840 10.588 10.476 -74.266 -99.200 -91.000 TRP 111 1.040 5.685 4.902 -76.621 -99.200 -91.000 TRP6 111 1.020 6.164 6.603 -75.056 -99.200 -91.000 PHE 114 1.000 10.157 6.422 -71.941 -99.200 -91.000 PHE 129 1.000 3.160 0.379 -50.114 -99.200 -91.000 TYR 139 0.840 -7.931 0.043 -38.343 -99.200 -91.000 PHE 141 1.000 -9.025 -2.084 -28.606 -99.200 -91.000 HIS 154 0.900 -16.496 11.591 -10.193 -99.200 -91.000 TYR 175 0.840 -18.504 7.620 -20.967 -99.200 -91.000 PHE 185 1.000 -12.583 9.691 -23.817 -99.200 -91.000 TRP 186 1.040 -15.438 10.327 -31.806 -99.200 -91.000 TRP6 186 1.020 -15.138 8.642 -33.437 -99.200 -91.000 HIS 188 0.900 -4.537 4.797 -32.170 -99.200 -91.000 HIS 190 0.900 -2.171 0.575 -30.242 -99.200 -91.000 HIS 195 0.900 -6.479 2.159 -18.369 -99.200 -91.000 HIS 196 0.900 -7.335 -5.365 -17.062 -99.200 -91.000 TRP 199 1.040 -6.036 -0.441 -15.316 -99.200 -91.000 TRP6 199 1.020 -6.447 1.820 -14.813 -99.200 -91.000 HIS 205 0.900 -8.969 5.651 -11.871 -99.200 -91.000 PHE 207 1.000 -15.174 0.135 -8.842 -99.200 -91.000 HIS 210 0.900 -22.854 -3.905 -25.598 -99.200 -91.000 PHE 211 1.000 -16.350 -9.272 -27.692 -99.200 -91.000 HIS 216 0.900 -5.031 -10.756 -26.872 -99.200 -91.000 PHE 218 1.000 -7.661 -2.832 -23.137 -99.200 -91.000 TRP 230 1.040 6.376 5.331 -7.052 -99.200 -91.000 TRP6 230 1.020 7.470 5.112 -9.136 -99.200 -91.000 PHE 231 1.000 6.385 10.152 -9.354 -99.200 -91.000 PHE 261 1.000 -1.608 2.946 -14.576 -99.200 -91.000 TRP 276 1.040 -7.647 14.390 -6.374 -99.200 -91.000 TRP6 276 1.020 -7.762 12.932 -4.515 -99.200 -91.000 PHE 277 1.000 -5.104 15.707 -13.475 -99.200 -91.000 TYR 279 0.840 -1.602 13.180 -16.829 -99.200 -91.000 HIS 280 0.900 2.799 3.937 -15.832 -99.200 -91.000 PHE 287 1.000 5.982 17.964 -18.897 -99.200 -91.000 PHE 291 1.000 9.799 20.153 -19.327 -99.200 -91.000 TYR 305 0.840 0.575 31.635 -5.203 -99.200 -91.000 PHE 310 1.000 3.897 28.942 -8.477 -99.200 -91.000 TRP 312 1.040 7.581 25.358 -9.441 -99.200 -91.000 TRP6 312 1.020 5.914 24.059 -8.419 -99.200 -91.000 PHE 313 1.000 13.229 28.933 -1.510 -99.200 -91.000 TYR 315 0.840 2.086 26.407 -4.441 -99.200 -91.000 PHE 329 1.000 8.725 14.010 -12.720 -99.200 -91.000 HIS 336 0.900 10.900 14.279 -31.944 -99.200 -91.000 PHE 338 1.000 6.234 14.357 -35.115 -99.200 -91.000 HIS 365 0.900 14.956 17.363 -24.064 -99.200 -91.000 HIS 371 0.900 -1.401 27.688 -35.104 -99.200 -91.000 PHE 372 1.000 -5.594 22.123 -32.909 -99.200 -91.000 TRP 375 1.040 -9.145 26.790 -36.113 -99.200 -91.000 TRP6 375 1.020 -11.411 27.464 -35.848 -99.200 -91.000 TYR 379 0.840 -8.687 29.097 -27.893 -99.200 -91.000 TRP 382 1.040 2.132 22.902 -23.795 -99.200 -91.000 TRP6 382 1.020 4.141 23.370 -24.970 -99.200 -91.000 TYR 391 0.840 -4.231 9.875 -35.949 -99.200 -91.000 TRP 395 1.040 -4.908 8.080 -39.857 -99.200 -91.000 TRP6 395 1.020 -6.946 8.766 -38.858 -99.200 -91.000 TYR 401 0.840 -12.305 10.877 -37.622 -99.200 -91.000