============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. TRP 1 1.040 -17.507 -62.333 47.718 -99.200 -91.000 TRP6 1 1.020 -16.047 -60.507 47.421 -99.200 -91.000 HIS 3 0.900 -22.751 -62.133 52.754 -99.200 -91.000 PHE 10 1.000 -19.407 -48.204 60.896 -99.200 -91.000 PHE 12 1.000 -15.473 -42.351 59.959 -99.200 -91.000 HIS 19 0.900 -17.957 -40.771 71.079 -99.200 -91.000 TRP 20 1.040 -14.383 -38.628 67.607 -99.200 -91.000 TRP6 20 1.020 -13.353 -39.211 69.653 -99.200 -91.000 TRP 36 1.040 -4.993 -25.601 60.852 -99.200 -91.000 TRP6 36 1.020 -3.494 -25.758 62.636 -99.200 -91.000 TRP 37 1.040 -7.862 -26.084 52.765 -99.200 -91.000 TRP6 37 1.020 -8.120 -23.828 52.212 -99.200 -91.000 TRP 47 1.040 -15.457 -26.896 59.099 -99.200 -91.000 TRP6 47 1.020 -13.955 -26.167 57.419 -99.200 -91.000 PHE 49 1.000 -13.299 -34.322 65.644 -99.200 -91.000 TRP 85 1.040 -12.725 -35.175 48.113 -99.200 -91.000 TRP6 85 1.020 -12.352 -36.707 49.841 -99.200 -91.000 TRP 86 1.040 -11.156 -34.168 54.133 -99.200 -91.000 TRP6 86 1.020 -9.871 -33.197 52.420 -99.200 -91.000 PHE 99 1.000 -17.477 -41.720 49.607 -99.200 -91.000 TYR 113 0.840 -14.076 -46.016 31.500 -99.200 -91.000 TRP 157 1.040 -21.468 -26.464 36.087 -99.200 -91.000 TRP6 157 1.020 -20.355 -28.340 36.988 -99.200 -91.000 PHE 160 1.000 -21.039 -27.992 48.783 -99.200 -91.000 HIS 171 0.900 -28.878 -35.714 56.337 -99.200 -91.000 HIS 172 0.900 -33.822 -35.238 60.751 -99.200 -91.000 TYR 185 0.840 -12.555 -44.190 46.561 -99.200 -91.000 PHE 186 1.000 -15.062 -45.295 37.569 -99.200 -91.000 HIS 196 0.900 -13.797 -50.479 49.484 -99.200 -91.000 TYR 198 0.840 -22.900 -46.205 53.681 -99.200 -91.000 TRP 211 1.040 -2.694 -47.665 60.089 -99.200 -91.000 TRP6 211 1.020 -0.680 -47.411 58.844 -99.200 -91.000 TRP 221 1.040 -0.374 -32.514 55.151 -99.200 -91.000 TRP6 221 1.020 1.635 -31.402 54.613 -99.200 -91.000 TRP 228 1.040 -4.728 -40.814 44.089 -99.200 -91.000 TRP6 228 1.020 -2.604 -39.935 44.693 -99.200 -91.000 TRP 240 1.040 -11.812 -36.185 61.028 -99.200 -91.000 TRP6 240 1.020 -12.979 -35.430 59.154 -99.200 -91.000 PHE 247 1.000 -1.879 -28.564 58.029 -99.200 -91.000 HIS 249 0.900 -0.161 -26.275 51.812 -99.200 -91.000 PHE 254 1.000 2.854 -34.109 45.910 -99.200 -91.000 TYR 266 0.840 0.709 -24.506 59.182 -99.200 -91.000 TYR 278 0.840 7.683 -40.118 54.059 -99.200 -91.000 TYR 289 0.840 12.433 -24.007 55.690 -99.200 -91.000 PHE 291 1.000 10.748 -32.652 59.351 -99.200 -91.000 HIS 293 0.900 4.101 -30.987 67.922 -99.200 -91.000 TRP 312 1.040 11.930 -39.732 57.346 -99.200 -91.000 TRP6 312 1.020 11.433 -37.722 56.222 -99.200 -91.000 TYR 324 0.840 0.211 -54.952 49.470 -99.200 -91.000 TYR 345 0.840 10.861 -58.533 54.893 -99.200 -91.000 TYR 353 0.840 -8.261 -56.971 55.048 -99.200 -91.000 PHE 386 1.000 -13.746 -55.248 45.222 -99.200 -91.000 TYR 389 0.840 -13.001 -55.611 40.361 -99.200 -91.000 PHE 404 1.000 -6.063 -67.701 51.301 -99.200 -91.000 TRP 405 1.040 -9.178 -59.550 46.627 -99.200 -91.000 TRP6 405 1.020 -10.763 -59.365 44.898 -99.200 -91.000 TYR 418 0.840 7.437 -57.330 60.413 -99.200 -91.000 PHE 419 1.000 2.036 -61.076 54.384 -99.200 -91.000 PHE 421 1.000 4.794 -55.007 45.294 -99.200 -91.000 TYR 434 0.840 17.427 -68.963 34.094 -99.200 -91.000 HIS 448 0.900 23.465 -45.877 29.726 -99.200 -91.000 PHE 471 1.000 7.949 -51.540 24.428 -99.200 -91.000 PHE 478 1.000 23.040 -41.020 26.246 -99.200 -91.000 HIS 481 0.900 24.594 -41.124 22.113 -99.200 -91.000 HIS 493 0.900 23.844 -50.077 33.176 -99.200 -91.000 TYR 501 0.840 18.028 -64.970 35.911 -99.200 -91.000 TYR 503 0.840 20.424 -59.923 27.217 -99.200 -91.000 PHE 509 1.000 17.046 -47.269 21.965 -99.200 -91.000 TRP 531 1.040 3.082 -61.028 24.490 -99.200 -91.000 TRP6 531 1.020 3.249 -63.361 24.759 -99.200 -91.000