============================================================================= 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 10 1.000 17.470 1.237 172.985 -99.200 -91.000 PHE 24 1.000 35.311 7.454 182.742 -99.200 -91.000 PHE 30 1.000 39.285 14.355 188.144 -99.200 -91.000 TRP 55 1.040 34.826 33.099 183.486 -99.200 -91.000 TRP6 55 1.020 34.737 31.769 181.553 -99.200 -91.000 TYR 60 0.840 29.895 25.819 183.550 -99.200 -91.000 PHE 62 1.000 25.683 21.258 185.734 -99.200 -91.000 TYR 86 0.840 37.258 28.944 190.130 -99.200 -91.000 PHE 89 1.000 45.514 26.021 189.151 -99.200 -91.000 TYR 96 0.840 54.006 32.376 189.965 -99.200 -91.000 PHE 101 1.000 40.206 34.479 187.183 -99.200 -91.000 PHE 108 1.000 49.663 37.295 184.779 -99.200 -91.000 TRP 115 1.040 53.561 39.900 186.759 -99.200 -91.000 TRP6 115 1.020 54.382 37.967 187.857 -99.200 -91.000 TYR 131 0.840 48.559 43.193 186.157 -99.200 -91.000 TYR 148 0.840 49.049 39.842 171.009 -99.200 -91.000 HIS 150 0.900 46.911 30.395 169.477 -99.200 -91.000 HIS 152 0.900 43.022 30.491 166.521 -99.200 -91.000 HIS 155 0.900 44.914 31.546 172.971 -99.200 -91.000 PHE 156 1.000 43.147 38.578 168.417 -99.200 -91.000 PHE 181 1.000 48.688 38.570 166.542 -99.200 -91.000 TYR 199 0.840 22.142 25.000 165.699 -99.200 -91.000 TYR 201 0.840 32.378 28.620 170.854 -99.200 -91.000 PHE 249 1.000 60.197 34.250 177.642 -99.200 -91.000 PHE 251 1.000 59.604 33.898 171.998 -99.200 -91.000 TRP 266 1.040 63.822 25.108 175.942 -99.200 -91.000 TRP6 266 1.020 63.182 23.354 177.413 -99.200 -91.000 HIS 284 0.900 42.354 22.953 168.833 -99.200 -91.000 TYR 287 0.840 34.621 21.532 159.097 -99.200 -91.000 TRP 300 1.040 48.401 20.070 165.488 -99.200 -91.000 TRP6 300 1.020 46.281 21.098 165.303 -99.200 -91.000 TYR 303 0.840 56.003 23.342 162.042 -99.200 -91.000 HIS 309 0.900 62.998 13.445 167.875 -99.200 -91.000 PHE 311 1.000 62.271 23.631 171.894 -99.200 -91.000 PHE 319 1.000 53.847 26.548 180.758 -99.200 -91.000 HIS 322 0.900 42.433 27.188 175.087 -99.200 -91.000 TRP 324 1.040 45.244 18.792 183.035 -99.200 -91.000 TRP6 324 1.020 43.025 18.893 182.209 -99.200 -91.000 TRP 327 1.040 54.566 19.921 187.007 -99.200 -91.000 TRP6 327 1.020 52.219 20.247 187.036 -99.200 -91.000 TYR 343 0.840 46.483 16.856 166.465 -99.200 -91.000 TYR 345 0.840 45.597 5.417 163.345 -99.200 -91.000 HIS 347 0.900 48.184 13.263 156.397 -99.200 -91.000 HIS 352 0.900 46.298 1.864 154.473 -99.200 -91.000 HIS 364 0.900 31.246 9.511 159.220 -99.200 -91.000 TRP 377 1.040 41.422 9.876 181.049 -99.200 -91.000 TRP6 377 1.020 39.169 9.464 180.448 -99.200 -91.000 TYR 378 0.840 47.798 12.502 176.533 -99.200 -91.000 TYR 382 0.840 37.332 14.947 176.661 -99.200 -91.000 HIS 383 0.900 38.043 22.836 170.648 -99.200 -91.000 HIS 388 0.900 34.915 17.691 164.292 -99.200 -91.000 TYR 397 0.840 45.740 15.359 151.891 -99.200 -91.000 TYR 400 0.840 31.633 19.757 146.799 -99.200 -91.000 TYR 401 0.840 31.309 13.853 143.026 -99.200 -91.000 TYR 420 0.840 14.877 11.343 150.329 -99.200 -91.000 TYR 423 0.840 9.713 7.883 145.484 -99.200 -91.000 TYR 438 0.840 13.211 8.485 170.419 -99.200 -91.000 TYR 443 0.840 18.126 7.490 170.467 -99.200 -91.000 TRP 445 1.040 16.389 5.207 160.298 -99.200 -91.000 TRP6 445 1.020 16.651 5.713 157.984 -99.200 -91.000 PHE 455 1.000 15.807 21.139 155.978 -99.200 -91.000 TYR 476 0.840 19.944 14.291 177.152 -99.200 -91.000 TRP 483 1.040 30.603 16.119 167.007 -99.200 -91.000 TRP6 483 1.020 30.150 13.957 166.149 -99.200 -91.000 TYR 487 0.840 24.066 15.357 167.561 -99.200 -91.000 TYR 492 0.840 16.261 27.031 173.077 -99.200 -91.000 HIS 496 0.900 11.625 25.783 173.378 -99.200 -91.000 PHE 517 1.000 37.187 49.610 150.005 -99.200 -91.000 TYR 519 0.840 31.940 42.132 155.477 -99.200 -91.000 TYR 547 0.840 43.800 48.945 148.537 -99.200 -91.000 HIS 555 0.900 33.972 40.624 141.510 -99.200 -91.000 PHE 593 1.000 29.682 70.374 155.295 -99.200 -91.000 PHE 610 1.000 26.694 52.915 152.675 -99.200 -91.000 PHE 616 1.000 25.721 39.163 154.131 -99.200 -91.000 PHE 618 1.000 23.908 35.706 164.869 -99.200 -91.000 TRP 619 1.040 19.220 35.575 166.129 -99.200 -91.000 TRP6 619 1.020 20.248 33.828 167.363 -99.200 -91.000 PHE 620 1.000 22.630 31.443 158.819 -99.200 -91.000