============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TRP 2 1.040 -22.400 60.684 1.589 -99.200 -91.000 TRP6 2 1.020 -20.600 62.179 1.203 -99.200 -91.000 TYR 5 0.840 -12.709 60.055 3.945 -99.200 -91.000 HIS 12 0.900 -7.011 48.651 11.709 -99.200 -91.000 TRP 14 1.040 0.852 52.772 16.088 -99.200 -91.000 TRP6 14 1.020 2.450 54.507 16.248 -99.200 -91.000 PHE 19 1.000 7.410 50.524 2.891 -99.200 -91.000 HIS 35 0.900 19.961 20.458 6.663 -99.200 -91.000 PHE 38 1.000 12.764 22.610 9.391 -99.200 -91.000 TYR 40 0.840 20.085 24.150 21.364 -99.200 -91.000 TRP 54 1.040 24.190 46.136 10.854 -99.200 -91.000 TRP6 54 1.020 23.449 46.370 8.622 -99.200 -91.000 TYR 59 0.840 24.652 51.131 13.693 -99.200 -91.000 TRP 61 1.040 30.166 50.198 18.946 -99.200 -91.000 TRP6 61 1.020 28.106 49.280 19.709 -99.200 -91.000 TRP 67 1.040 32.604 43.214 23.952 -99.200 -91.000 TRP6 67 1.020 32.991 45.334 22.989 -99.200 -91.000 PHE 70 1.000 22.657 35.999 18.896 -99.200 -91.000 PHE 85 1.000 22.402 44.776 34.062 -99.200 -91.000 TYR 99 0.840 6.249 49.629 22.559 -99.200 -91.000 PHE 102 1.000 10.408 50.197 25.610 -99.200 -91.000 PHE 103 1.000 5.717 55.119 30.708 -99.200 -91.000 TYR 124 0.840 8.968 66.223 21.727 -99.200 -91.000 PHE 128 1.000 21.388 66.736 28.498 -99.200 -91.000 HIS 130 0.900 12.779 66.066 35.933 -99.200 -91.000 PHE 135 1.000 20.882 59.973 35.835 -99.200 -91.000 HIS 147 0.900 12.437 59.190 23.494 -99.200 -91.000 TRP 154 1.040 18.472 60.671 21.742 -99.200 -91.000 TRP6 154 1.020 17.140 62.531 22.370 -99.200 -91.000 TYR 169 0.840 24.649 62.519 39.844 -99.200 -91.000 HIS 179 0.900 12.202 51.961 16.506 -99.200 -91.000 TYR 184 0.840 13.537 60.460 8.398 -99.200 -91.000 HIS 187 0.900 18.737 64.723 11.508 -99.200 -91.000 HIS 189 0.900 21.911 55.005 16.515 -99.200 -91.000 PHE 192 1.000 25.104 56.463 26.717 -99.200 -91.000 PHE 212 1.000 16.768 44.665 7.336 -99.200 -91.000 PHE 233 1.000 20.521 40.740 28.919 -99.200 -91.000 TYR 238 0.840 21.276 28.088 33.105 -99.200 -91.000 PHE 242 1.000 17.209 33.474 25.120 -99.200 -91.000 HIS 243 0.900 16.131 26.176 26.579 -99.200 -91.000 PHE 248 1.000 12.623 28.449 9.948 -99.200 -91.000 TYR 250 0.840 20.236 31.881 16.392 -99.200 -91.000 TYR 256 0.840 21.697 42.852 11.539 -99.200 -91.000 TRP 262 1.040 13.661 46.010 0.996 -99.200 -91.000 TRP6 262 1.020 13.257 46.528 3.277 -99.200 -91.000 PHE 268 1.000 18.247 57.692 -0.501 -99.200 -91.000 TYR 269 0.840 7.874 55.110 -0.853 -99.200 -91.000 PHE 276 1.000 1.859 63.816 0.976 -99.200 -91.000 TYR 280 0.840 -2.885 66.775 3.134 -99.200 -91.000 HIS 284 0.900 -3.546 71.317 1.770 -99.200 -91.000 PHE 296 1.000 8.856 52.045 11.575 -99.200 -91.000 TRP 299 1.040 3.942 61.859 19.810 -99.200 -91.000 TRP6 299 1.020 2.892 59.748 19.965 -99.200 -91.000 TYR 330 0.840 3.229 56.111 22.855 -99.200 -91.000 HIS 337 0.900 1.518 65.509 21.442 -99.200 -91.000 HIS 358 0.900 -14.752 64.654 6.309 -99.200 -91.000 PHE 360 1.000 -8.374 65.682 14.347 -99.200 -91.000