============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 11 1.000 0.425 17.948 141.438 -99.200 -91.000 HIS 14 0.900 5.758 11.507 142.460 -99.200 -91.000 HIS 21 0.900 3.468 22.617 140.720 -99.200 -91.000 HIS 26 0.900 8.617 28.105 140.542 -99.200 -91.000 HIS 33 0.900 8.789 25.300 131.719 -99.200 -91.000 HIS 35 0.900 11.123 16.767 137.948 -99.200 -91.000 HIS 40 0.900 8.202 8.026 137.506 -99.200 -91.000 HIS 66 0.900 11.950 33.120 137.790 -99.200 -91.000 PHE 70 1.000 21.955 31.795 133.703 -99.200 -91.000 PHE 73 1.000 25.206 31.946 140.045 -99.200 -91.000 HIS 78 0.900 35.997 40.156 133.788 -99.200 -91.000 HIS 81 0.900 43.096 41.535 142.224 -99.200 -91.000 PHE 96 1.000 47.365 29.053 155.203 -99.200 -91.000 HIS 103 0.900 44.818 21.369 156.238 -99.200 -91.000 PHE 105 1.000 42.627 24.808 153.077 -99.200 -91.000 PHE 107 1.000 51.170 19.563 148.998 -99.200 -91.000 HIS 109 0.900 43.065 29.126 151.606 -99.200 -91.000 HIS 115 0.900 28.580 32.787 145.202 -99.200 -91.000 PHE 117 1.000 35.077 31.943 136.745 -99.200 -91.000 HIS 122 0.900 36.094 20.395 144.931 -99.200 -91.000 PHE 123 1.000 34.968 18.994 139.637 -99.200 -91.000 TYR 129 0.840 38.982 16.383 142.793 -99.200 -91.000 PHE 133 1.000 39.047 15.849 137.806 -99.200 -91.000 PHE 135 1.000 39.653 26.641 134.590 -99.200 -91.000 TRP 138 1.040 47.709 27.890 131.175 -99.200 -91.000 TRP6 138 1.020 47.792 28.191 133.533 -99.200 -91.000 TRP 152 1.040 32.964 17.205 134.319 -99.200 -91.000 TRP6 152 1.020 35.219 17.060 135.026 -99.200 -91.000 PHE 168 1.000 46.743 12.001 137.231 -99.200 -91.000 HIS 188 0.900 25.718 16.424 145.438 -99.200 -91.000 TRP 192 1.040 24.912 13.635 149.910 -99.200 -91.000 TRP6 192 1.020 27.198 13.018 149.984 -99.200 -91.000 TYR 194 0.840 19.960 14.952 157.100 -99.200 -91.000 HIS 199 0.900 18.853 5.406 151.767 -99.200 -91.000 TRP 204 1.040 27.265 9.925 142.903 -99.200 -91.000 TRP6 204 1.020 29.116 8.729 142.049 -99.200 -91.000 PHE 213 1.000 29.691 13.171 144.518 -99.200 -91.000 HIS 219 0.900 24.700 21.968 135.227 -99.200 -91.000 PHE 224 1.000 18.737 22.220 142.237 -99.200 -91.000 HIS 227 0.900 15.383 31.409 145.372 -99.200 -91.000 HIS 230 0.900 9.312 20.004 143.296 -99.200 -91.000 TYR 253 0.840 19.404 34.308 162.915 -99.200 -91.000 HIS 255 0.900 25.973 32.697 170.299 -99.200 -91.000 PHE 270 1.000 11.468 16.001 149.691 -99.200 -91.000 PHE 277 1.000 18.099 9.205 148.689 -99.200 -91.000 HIS 296 0.900 30.389 32.223 151.530 -99.200 -91.000 TYR 299 0.840 34.401 22.676 155.447 -99.200 -91.000 TYR 305 0.840 45.023 12.303 162.091 -99.200 -91.000 HIS 322 0.900 29.930 18.424 163.576 -99.200 -91.000 PHE 323 1.000 27.487 23.026 157.322 -99.200 -91.000 PHE 324 1.000 33.703 21.672 163.941 -99.200 -91.000 TRP 325 1.040 24.281 26.672 163.647 -99.200 -91.000 TRP6 325 1.020 24.508 27.859 161.605 -99.200 -91.000 PHE 329 1.000 36.317 34.943 171.701 -99.200 -91.000 TYR 331 0.840 36.429 25.010 165.777 -99.200 -91.000 PHE 340 1.000 37.746 16.051 162.964 -99.200 -91.000 PHE 341 1.000 44.384 15.871 166.253 -99.200 -91.000 PHE 343 1.000 47.257 21.359 160.613 -99.200 -91.000 HIS 345 0.900 53.234 23.570 162.713 -99.200 -91.000 HIS 357 0.900 34.650 28.293 153.957 -99.200 -91.000 PHE 363 1.000 25.744 39.634 159.786 -99.200 -91.000 TRP 364 1.040 25.334 33.274 163.979 -99.200 -91.000 TRP6 364 1.020 26.184 31.148 164.599 -99.200 -91.000 HIS 368 0.900 26.367 46.708 159.915 -99.200 -91.000 HIS 379 0.900 28.801 40.613 151.048 -99.200 -91.000 TYR 391 0.840 17.077 42.363 138.509 -99.200 -91.000 HIS 394 0.900 19.201 36.093 142.671 -99.200 -91.000 HIS 411 0.900 25.491 52.944 158.104 -99.200 -91.000 TRP 414 1.040 29.646 57.557 157.167 -99.200 -91.000 TRP6 414 1.020 29.724 55.267 157.749 -99.200 -91.000 TYR 421 0.840 39.048 57.598 156.655 -99.200 -91.000 TYR 425 0.840 39.881 53.319 162.547 -99.200 -91.000 TYR 429 0.840 42.795 47.314 165.781 -99.200 -91.000 HIS 431 0.900 46.858 42.328 156.599 -99.200 -91.000 TYR 439 0.840 57.519 38.818 165.462 -99.200 -91.000 TRP 440 1.040 54.131 38.348 169.202 -99.200 -91.000 TRP6 440 1.020 55.927 38.031 170.715 -99.200 -91.000 PHE 448 1.000 56.573 23.499 169.968 -99.200 -91.000 HIS 468 0.900 51.106 25.355 166.995 -99.200 -91.000 TYR 469 0.840 42.628 23.131 169.470 -99.200 -91.000 HIS 472 0.900 46.054 26.843 163.382 -99.200 -91.000 TYR 474 0.840 40.769 31.542 170.891 -99.200 -91.000 TRP 475 1.040 46.764 33.518 162.103 -99.200 -91.000 TRP6 475 1.020 47.194 31.405 161.114 -99.200 -91.000 TRP 477 1.040 36.482 32.593 163.533 -99.200 -91.000 TRP6 477 1.020 35.443 30.537 164.088 -99.200 -91.000 TRP 478 1.040 39.703 36.226 163.957 -99.200 -91.000 TRP6 478 1.020 37.469 36.971 163.714 -99.200 -91.000 PHE 486 1.000 31.953 46.221 157.539 -99.200 -91.000 HIS 487 0.900 31.373 39.367 156.943 -99.200 -91.000