============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TRP 6 1.040 40.099 42.332 16.022 -99.200 -91.000 TRP6 6 1.020 40.494 39.991 15.995 -99.200 -91.000 TRP 28 1.040 22.729 35.482 15.097 -99.200 -91.000 TRP6 28 1.020 25.083 35.453 15.321 -99.200 -91.000 TYR 48 0.840 28.943 23.878 7.613 -99.200 -91.000 PHE 49 1.000 18.879 25.911 11.861 -99.200 -91.000 TYR 50 0.840 21.945 19.378 9.010 -99.200 -91.000 TRP 52 1.040 28.771 18.125 12.196 -99.200 -91.000 TRP6 52 1.020 27.504 19.758 11.037 -99.200 -91.000 PHE 67 1.000 29.892 27.651 35.903 -99.200 -91.000 HIS 80 0.900 19.046 25.637 29.535 -99.200 -91.000 TYR 81 0.840 26.765 19.596 25.690 -99.200 -91.000 PHE 108 1.000 22.644 12.708 16.916 -99.200 -91.000 TYR 115 0.840 21.734 14.270 7.563 -99.200 -91.000 TRP 119 1.040 27.823 13.701 7.852 -99.200 -91.000 TRP6 119 1.020 27.297 15.550 6.484 -99.200 -91.000 PHE 137 1.000 28.144 21.984 35.178 -99.200 -91.000 TRP 140 1.040 32.124 24.952 39.414 -99.200 -91.000 TRP6 140 1.020 29.841 25.041 40.045 -99.200 -91.000 TYR 146 0.840 25.821 22.985 43.970 -99.200 -91.000 TRP 155 1.040 29.611 7.330 37.119 -99.200 -91.000 TRP6 155 1.020 31.468 6.866 35.722 -99.200 -91.000 TYR 164 0.840 31.371 4.826 19.894 -99.200 -91.000 TYR 168 0.840 31.960 0.095 18.983 -99.200 -91.000 TRP 169 1.040 40.981 1.304 21.708 -99.200 -91.000 TRP6 169 1.020 43.045 0.864 20.624 -99.200 -91.000 TYR 174 0.840 33.860 8.273 6.486 -99.200 -91.000 TRP 177 1.040 40.298 18.058 8.573 -99.200 -91.000 TRP6 177 1.020 39.834 19.906 9.996 -99.200 -91.000 PHE 185 1.000 48.287 13.192 16.737 -99.200 -91.000 PHE 186 1.000 40.374 16.219 17.128 -99.200 -91.000 HIS 192 0.900 46.454 8.778 26.422 -99.200 -91.000 PHE 201 1.000 33.009 12.935 36.912 -99.200 -91.000 TRP 211 1.040 34.676 1.423 30.273 -99.200 -91.000 TRP6 211 1.020 33.322 0.796 32.108 -99.200 -91.000 TYR 222 0.840 46.683 3.091 16.160 -99.200 -91.000 PHE 226 1.000 47.858 7.781 14.248 -99.200 -91.000 TRP 227 1.040 58.237 10.921 15.207 -99.200 -91.000 TRP6 227 1.020 58.088 13.229 14.712 -99.200 -91.000 TYR 231 0.840 54.845 14.386 7.702 -99.200 -91.000 PHE 236 1.000 49.041 4.895 10.610 -99.200 -91.000 HIS 253 0.900 40.903 21.609 21.023 -99.200 -91.000 PHE 255 1.000 48.834 23.410 27.573 -99.200 -91.000 PHE 266 1.000 52.687 12.267 19.169 -99.200 -91.000 HIS 277 0.900 53.473 25.633 14.661 -99.200 -91.000 PHE 284 1.000 48.043 24.449 5.156 -99.200 -91.000 TYR 288 0.840 45.954 28.285 1.463 -99.200 -91.000 TYR 305 0.840 42.681 17.977 3.498 -99.200 -91.000 TYR 310 0.840 33.789 22.009 2.447 -99.200 -91.000 TYR 311 0.840 32.104 25.844 0.161 -99.200 -91.000 TRP 316 1.040 38.876 25.476 6.593 -99.200 -91.000 TRP6 316 1.020 37.188 24.143 7.591 -99.200 -91.000 PHE 317 1.000 38.322 33.818 9.557 -99.200 -91.000 TYR 328 0.840 49.383 33.021 21.446 -99.200 -91.000 TYR 332 0.840 51.096 27.789 31.574 -99.200 -91.000 TRP 334 1.040 59.522 25.908 25.662 -99.200 -91.000 TRP6 334 1.020 59.214 27.048 23.614 -99.200 -91.000 PHE 349 1.000 58.949 26.061 16.391 -99.200 -91.000 PHE 350 1.000 62.979 25.702 19.433 -99.200 -91.000 TYR 354 0.840 68.490 32.858 18.356 -99.200 -91.000 TYR 362 0.840 69.996 27.088 24.188 -99.200 -91.000 TYR 369 0.840 63.231 31.084 28.348 -99.200 -91.000 PHE 379 1.000 55.951 31.266 13.145 -99.200 -91.000 PHE 383 1.000 50.935 31.070 12.435 -99.200 -91.000 HIS 390 0.900 42.549 38.187 5.347 -99.200 -91.000 PHE 401 1.000 41.636 33.272 6.489 -99.200 -91.000 TRP 416 1.040 36.086 24.080 16.121 -99.200 -91.000 TRP6 416 1.020 36.371 22.159 14.751 -99.200 -91.000 TYR 418 0.840 31.813 33.734 16.184 -99.200 -91.000 TRP 436 1.040 44.999 15.903 29.490 -99.200 -91.000 TRP6 436 1.020 45.929 13.765 29.070 -99.200 -91.000 TYR 457 0.840 27.515 1.047 25.401 -99.200 -91.000 TRP 465 1.040 20.233 20.063 35.109 -99.200 -91.000 TRP6 465 1.020 22.493 19.521 35.492 -99.200 -91.000