============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 -8.654 34.808 59.043 -99.200 -91.000 PHE 4 1.000 -9.872 38.562 52.494 -99.200 -91.000 TYR 20 0.840 -10.081 29.155 37.405 -99.200 -91.000 PHE 35 1.000 3.008 48.320 39.375 -99.200 -91.000 HIS 39 0.900 1.381 44.641 36.274 -99.200 -91.000 HIS 44 0.900 1.365 40.231 34.063 -99.200 -91.000 HIS 45 0.900 5.054 43.848 29.979 -99.200 -91.000 HIS 53 0.900 2.307 20.395 24.590 -99.200 -91.000 TYR 55 0.840 9.960 23.472 29.314 -99.200 -91.000 TYR 61 0.840 11.016 22.259 34.102 -99.200 -91.000 TRP 72 1.040 -2.238 27.334 29.468 -99.200 -91.000 TRP6 72 1.020 -2.704 29.228 30.830 -99.200 -91.000 TYR 73 0.840 -6.390 22.776 23.897 -99.200 -91.000 HIS 80 0.900 -15.332 37.999 27.637 -99.200 -91.000 HIS 81 0.900 -11.291 38.610 28.312 -99.200 -91.000 PHE 84 1.000 -2.882 26.489 22.332 -99.200 -91.000 PHE 92 1.000 15.732 27.468 13.183 -99.200 -91.000 PHE 100 1.000 15.580 24.876 23.317 -99.200 -91.000 HIS 111 0.900 8.467 12.819 29.128 -99.200 -91.000 TRP 127 1.040 6.918 25.806 8.907 -99.200 -91.000 TRP6 127 1.020 8.235 24.066 9.793 -99.200 -91.000 TYR 136 0.840 21.476 26.227 11.849 -99.200 -91.000 PHE 140 1.000 5.416 22.215 13.647 -99.200 -91.000 PHE 148 1.000 -3.432 35.000 21.363 -99.200 -91.000 TYR 156 0.840 -6.332 30.989 35.018 -99.200 -91.000 HIS 170 0.900 -3.429 50.627 40.561 -99.200 -91.000 PHE 176 1.000 5.544 39.245 52.744 -99.200 -91.000 TYR 192 0.840 -6.117 44.116 53.736 -99.200 -91.000 TRP 204 1.040 9.009 44.683 42.487 -99.200 -91.000 TRP6 204 1.020 8.011 44.605 40.354 -99.200 -91.000 TYR 221 0.840 19.900 38.070 33.987 -99.200 -91.000 PHE 227 1.000 4.556 42.556 19.081 -99.200 -91.000 PHE 228 1.000 11.713 43.629 14.520 -99.200 -91.000 TYR 235 0.840 8.510 35.714 7.573 -99.200 -91.000 PHE 241 1.000 7.308 31.802 10.230 -99.200 -91.000 PHE 244 1.000 10.673 32.219 15.637 -99.200 -91.000 TYR 253 0.840 18.467 35.566 18.574 -99.200 -91.000 TYR 254 0.840 11.560 34.905 23.418 -99.200 -91.000 PHE 256 1.000 5.614 34.584 20.827 -99.200 -91.000 PHE 259 1.000 -0.516 34.833 16.771 -99.200 -91.000 TYR 268 0.840 20.557 37.400 22.145 -99.200 -91.000 HIS 269 0.900 15.165 32.297 27.035 -99.200 -91.000 PHE 271 1.000 22.527 41.277 26.389 -99.200 -91.000 PHE 284 1.000 12.620 47.462 21.189 -99.200 -91.000 TYR 287 0.840 19.884 49.470 28.087 -99.200 -91.000 PHE 297 1.000 16.540 34.300 14.629 -99.200 -91.000 TYR 301 0.840 19.787 31.974 11.706 -99.200 -91.000 TYR 317 0.840 13.688 36.047 30.069 -99.200 -91.000 HIS 324 0.900 16.007 23.026 36.455 -99.200 -91.000 PHE 325 1.000 9.531 27.039 36.126 -99.200 -91.000 HIS 330 0.900 9.785 30.622 55.053 -99.200 -91.000 HIS 333 0.900 7.467 30.878 59.208 -99.200 -91.000 PHE 342 1.000 7.446 30.483 38.543 -99.200 -91.000 HIS 345 0.900 12.044 27.694 32.140 -99.200 -91.000 PHE 347 1.000