============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 3 1.000 62.374 7.060 29.090 -99.200 -91.000 TRP 4 1.040 58.279 3.818 35.640 -99.200 -91.000 TRP6 4 1.020 56.437 5.305 35.609 -99.200 -91.000 TYR 6 0.840 66.729 -0.180 29.296 -99.200 -91.000 HIS 14 0.900 62.048 -14.093 26.638 -99.200 -91.000 HIS 15 0.900 54.678 -11.086 32.989 -99.200 -91.000 TYR 25 0.840 53.203 -6.023 20.075 -99.200 -91.000 TYR 27 0.840 55.730 -5.439 30.363 -99.200 -91.000 TYR 31 0.840 63.202 -0.515 25.143 -99.200 -91.000 TYR 44 0.840 55.746 13.582 12.479 -99.200 -91.000 TYR 52 0.840 39.824 10.969 17.320 -99.200 -91.000 HIS 64 0.900 53.708 1.564 27.322 -99.200 -91.000 TRP 67 1.040 54.013 8.565 28.473 -99.200 -91.000 TRP6 67 1.020 52.794 6.768 29.392 -99.200 -91.000 PHE 98 1.000 52.372 11.762 16.076 -99.200 -91.000 PHE 108 1.000 43.970 21.594 15.991 -99.200 -91.000 PHE 118 1.000 52.895 -1.804 6.146 -99.200 -91.000 PHE 128 1.000 60.563 7.848 33.989 -99.200 -91.000 PHE 138 1.000 41.598 20.198 27.926 -99.200 -91.000 PHE 153 1.000 56.350 9.954 32.466 -99.200 -91.000 HIS 156 0.900 49.899 9.294 35.282 -99.200 -91.000 TYR 157 0.840 56.732 4.714 41.776 -99.200 -91.000 PHE 169 1.000 48.895 -2.887 41.224 -99.200 -91.000 TRP 175 1.040 43.016 -4.022 35.805 -99.200 -91.000 TRP6 175 1.020 43.974 -3.180 37.792 -99.200 -91.000 TYR 182 0.840 38.236 8.704 25.618 -99.200 -91.000 HIS 183 0.900 37.243 10.274 30.112 -99.200 -91.000 PHE 198 1.000 49.286 -4.965 36.250 -99.200 -91.000 PHE 206 1.000 30.025 -4.342 29.436 -99.200 -91.000 HIS 222 0.900 44.098 -7.660 39.853 -99.200 -91.000 TRP 232 1.040 23.607 -3.837 31.918 -99.200 -91.000 TRP6 232 1.020 24.415 -1.977 30.714 -99.200 -91.000 HIS 239 0.900 24.494 -15.608 37.999 -99.200 -91.000 TYR 242 0.840 33.596 -18.267 35.919 -99.200 -91.000 TYR 265 0.840 25.055 -14.474 42.306 -99.200 -91.000 TYR 270 0.840 38.994 -4.957 46.694 -99.200 -91.000 PHE 273 1.000 35.150 10.755 44.869 -99.200 -91.000 PHE 282 1.000 40.456 11.234 46.699 -99.200 -91.000 HIS 291 0.900 28.531 -8.185 55.249 -99.200 -91.000 HIS 316 0.900 27.016 14.780 56.838 -99.200 -91.000 TYR 330 0.840 42.105 22.254 37.476 -99.200 -91.000 TYR 332 0.840 42.409 27.446 28.727 -99.200 -91.000 PHE 340 1.000 46.205 22.550 44.122 -99.200 -91.000 TYR 344 0.840 45.348 18.932 53.315 -99.200 -91.000 PHE 345 1.000 41.442 19.067 43.369 -99.200 -91.000 HIS 355 0.900 35.010 4.041 64.798 -99.200 -91.000 TYR 358 0.840 34.644 1.718 56.931 -99.200 -91.000 TYR 362 0.840 26.819 12.178 53.531 -99.200 -91.000 TYR 377 0.840 24.858 22.672 42.050 -99.200 -91.000 TYR 379 0.840 25.066 21.718 48.448 -99.200 -91.000 PHE 388 1.000 26.153 37.414 59.311 -99.200 -91.000 HIS 399 0.900 11.880 37.335 43.707 -99.200 -91.000 TRP 404 1.040 21.190 38.327 36.163 -99.200 -91.000 TRP6 404 1.020 23.256 37.634 35.237 -99.200 -91.000 TYR 411 0.840 11.769 34.363 51.408 -99.200 -91.000 PHE 412 1.000 17.917 37.153 57.203 -99.200 -91.000 TYR 426 0.840 29.987 34.311 56.857 -99.200 -91.000 HIS 430 0.900 33.074 31.995 54.378 -99.200 -91.000 TYR 434 0.840 28.074 31.136 39.634 -99.200 -91.000 HIS 439 0.900 15.942 40.155 44.654 -99.200 -91.000 PHE 440 1.000 20.813 38.834 51.002 -99.200 -91.000