============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TYR 5 0.840 -35.651 -7.773 2.646 -99.200 -91.000 TYR 12 0.840 -36.439 -1.762 5.390 -99.200 -91.000 PHE 17 1.000 -47.611 -0.347 2.605 -99.200 -91.000 TRP 27 1.040 -40.626 -8.793 5.024 -99.200 -91.000 TRP6 27 1.020 -42.251 -7.828 6.439 -99.200 -91.000 PHE 28 1.000 -43.155 -9.893 -2.543 -99.200 -91.000 HIS 29 0.900 -39.555 -2.030 -2.195 -99.200 -91.000 TYR 46 0.840 -49.152 -9.046 -0.954 -99.200 -91.000 HIS 47 0.900 -52.059 -16.054 -0.927 -99.200 -91.000 HIS 55 0.900 -48.595 -22.145 -3.866 -99.200 -91.000 PHE 72 1.000 -54.322 6.883 17.563 -99.200 -91.000 PHE 81 1.000 -54.638 6.538 27.707 -99.200 -91.000 PHE 100 1.000 -34.826 5.649 43.693 -99.200 -91.000 PHE 106 1.000 -34.585 2.453 35.153 -99.200 -91.000 PHE 127 1.000 -29.611 25.016 21.358 -99.200 -91.000 HIS 134 0.900 -28.178 29.251 13.425 -99.200 -91.000 TYR 135 0.840 -24.051 25.159 18.585 -99.200 -91.000 PHE 160 1.000 -38.480 19.230 11.624 -99.200 -91.000 TYR 163 0.840 -43.511 20.696 9.084 -99.200 -91.000 TYR 164 0.840 -40.631 23.437 15.142 -99.200 -91.000 TYR 165 0.840 -38.064 28.255 13.823 -99.200 -91.000 PHE 180 1.000 -27.391 16.090 20.322 -99.200 -91.000 TRP 200 1.040 -24.417 -3.240 29.963 -99.200 -91.000 TRP6 200 1.020 -25.476 -5.011 28.826 -99.200 -91.000 TRP 205 1.040 -17.204 0.119 21.740 -99.200 -91.000 TRP6 205 1.020 -18.591 -1.557 20.820 -99.200 -91.000 PHE 211 1.000 -16.999 -6.052 16.101 -99.200 -91.000 TYR 219 0.840 -31.223 8.869 19.079 -99.200 -91.000 TYR 228 0.840 -49.783 7.780 18.828 -99.200 -91.000 PHE 231 1.000 -49.459 2.165 23.195 -99.200 -91.000 HIS 232 0.900 -41.659 3.260 20.769 -99.200 -91.000 PHE 235 1.000 -32.123 2.221 19.832 -99.200 -91.000 TRP 241 1.040 -30.675 10.295 28.115 -99.200 -91.000 TRP6 241 1.020 -30.744 12.635 27.801 -99.200 -91.000 TYR 242 0.840 -38.674 12.298 25.403 -99.200 -91.000 HIS 243 0.900 -34.413 18.251 30.598 -99.200 -91.000 PHE 251 1.000 -42.495 9.931 27.089 -99.200 -91.000 TYR 252 0.840 -50.669 8.190 25.733 -99.200 -91.000 PHE 264 1.000 -44.465 -4.378 21.284 -99.200 -91.000 TRP 267 1.040 -50.729 -3.525 18.170 -99.200 -91.000 TRP6 267 1.020 -48.872 -2.069 18.315 -99.200 -91.000 PHE 277 1.000 -54.295 3.660 22.665 -99.200 -91.000 PHE 278 1.000 -49.971 -3.722 23.177 -99.200 -91.000 TYR 286 0.840 -49.642 2.026 35.280 -99.200 -91.000 PHE 297 1.000 -33.619 9.697 34.203 -99.200 -91.000 TRP 302 1.040 -41.517 -0.583 32.262 -99.200 -91.000 TRP6 302 1.020 -43.566 0.067 33.269 -99.200 -91.000 HIS 304 0.900 -41.579 3.879 25.264 -99.200 -91.000 PHE 315 1.000 -31.376 18.844 23.313 -99.200 -91.000 PHE 319 1.000 -29.994 4.423 30.380 -99.200 -91.000 HIS 321 0.900 -30.342 -0.898 32.963 -99.200 -91.000 TYR 332 0.840 -30.312 -9.513 19.786 -99.200 -91.000 PHE 344 1.000 -36.776 1.587 12.394 -99.200 -91.000 PHE 346 1.000 -27.008 -0.713 21.861 -99.200 -91.000 PHE 349 1.000 -28.639 -6.959 22.714 -99.200 -91.000 TRP 354 1.040 -19.994 -12.294 22.638 -99.200 -91.000 TRP6 354 1.020 -19.902 -14.400 23.713 -99.200 -91.000 TYR 355 0.840 -15.851 -5.658 23.946 -99.200 -91.000 HIS 359 0.900 -17.452 -4.442 34.348 -99.200 -91.000 PHE 364 1.000 -21.501 -12.948 39.533 -99.200 -91.000 HIS 373 0.900 -23.805 -10.860 49.529 -99.200 -91.000 TYR 377 0.840 -28.510 -5.592 40.074 -99.200 -91.000 HIS 380 0.900 -32.569 -13.818 39.731 -99.200 -91.000 PHE 389 1.000 -21.991 -13.880 27.128 -99.200 -91.000 TRP 392 1.040 -26.327 -15.086 21.143 -99.200 -91.000 TRP6 392 1.020 -25.631 -13.160 22.319 -99.200 -91.000 HIS 401 0.900 -25.935 -15.607 17.037 -99.200 -91.000 PHE 429 1.000 -27.414 -14.467 46.474 -99.200 -91.000