============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. PHE 4 1.000 11.359 2.855 35.364 -99.200 -91.000 TYR 5 0.840 4.234 6.137 34.677 -99.200 -91.000 HIS 6 0.900 9.269 7.058 39.975 -99.200 -91.000 PHE 9 1.000 12.559 6.957 41.437 -99.200 -91.000 TRP 13 1.040 21.183 5.122 36.679 -99.200 -91.000 TRP6 13 1.020 20.485 3.373 38.113 -99.200 -91.000 TRP 14 1.040 15.358 3.917 38.003 -99.200 -91.000 TRP6 14 1.020 14.950 2.442 39.796 -99.200 -91.000 HIS 24 0.900 17.837 -14.604 27.263 -99.200 -91.000 TRP 30 1.040 2.897 1.808 29.205 -99.200 -91.000 TRP6 30 1.020 1.539 3.668 29.720 -99.200 -91.000 TYR 40 0.840 9.083 -10.933 35.042 -99.200 -91.000 TRP 44 1.040 5.460 6.129 42.864 -99.200 -91.000 TRP6 44 1.020 5.016 4.971 44.867 -99.200 -91.000 PHE 59 1.000 9.373 -7.425 40.511 -99.200 -91.000 HIS 75 0.900 -10.033 2.477 37.916 -99.200 -91.000 PHE 85 1.000 7.056 -10.396 43.941 -99.200 -91.000 TYR 97 0.840 13.311 12.033 60.099 -99.200 -91.000 HIS 104 0.900 17.121 18.071 68.466 -99.200 -91.000 TRP 105 1.040 12.025 15.407 70.436 -99.200 -91.000 TRP6 105 1.020 10.900 13.927 68.983 -99.200 -91.000 PHE 106 1.000 18.517 10.453 77.245 -99.200 -91.000 PHE 109 1.000 21.305 18.058 71.753 -99.200 -91.000 TYR 112 0.840 19.550 22.232 77.322 -99.200 -91.000 TRP 121 1.040 23.993 29.331 81.458 -99.200 -91.000 TRP6 121 1.020 25.578 28.858 79.794 -99.200 -91.000 TYR 127 0.840 13.549 14.665 79.761 -99.200 -91.000 PHE 132 1.000 13.326 10.428 76.038 -99.200 -91.000 TRP 152 1.040 22.220 5.106 70.289 -99.200 -91.000 TRP6 152 1.020 24.173 6.244 70.843 -99.200 -91.000 PHE 154 1.000 17.372 6.251 74.111 -99.200 -91.000 TRP 159 1.040 -0.070 -2.065 68.496 -99.200 -91.000 TRP6 159 1.020 -1.337 -1.072 66.761 -99.200 -91.000 TRP 166 1.040 11.910 -8.261 66.313 -99.200 -91.000 TRP6 166 1.020 10.937 -6.230 65.579 -99.200 -91.000 TYR 172 0.840 3.351 -3.639 74.786 -99.200 -91.000 PHE 181 1.000 3.249 0.685 71.183 -99.200 -91.000 TYR 215 0.840 9.616 14.114 73.535 -99.200 -91.000 HIS 224 0.900 -0.499 5.744 59.168 -99.200 -91.000 PHE 246 1.000 3.942 17.342 57.064 -99.200 -91.000 TRP 258 1.040 3.191 25.249 56.730 -99.200 -91.000 TRP6 258 1.020 5.204 24.396 55.852 -99.200 -91.000 HIS 260 0.900 2.847 23.919 68.686 -99.200 -91.000 HIS 267 0.900 6.306 11.180 51.609 -99.200 -91.000 TYR 280 0.840 12.862 -7.520 45.763 -99.200 -91.000 TYR 304 0.840 -0.060 -5.315 56.543 -99.200 -91.000