============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 3 0.900 11.151 -15.369 38.141 -99.200 -91.000 TYR 7 0.840 21.661 -4.110 39.434 -99.200 -91.000 PHE 8 1.000 18.612 -2.517 31.535 -99.200 -91.000 PHE 9 1.000 25.192 0.003 36.190 -99.200 -91.000 PHE 22 1.000 26.754 6.093 36.824 -99.200 -91.000 TYR 27 0.840 14.006 -1.948 34.642 -99.200 -91.000 PHE 33 1.000 16.320 -4.382 42.116 -99.200 -91.000 PHE 36 1.000 24.202 7.685 41.942 -99.200 -91.000 TRP 51 1.040 9.630 -5.763 45.119 -99.200 -91.000 TRP6 51 1.020 11.916 -6.163 44.657 -99.200 -91.000 TYR 59 0.840 20.167 -3.700 48.807 -99.200 -91.000 TRP 60 1.040 18.401 0.914 51.197 -99.200 -91.000 TRP6 60 1.020 18.056 0.832 48.855 -99.200 -91.000 HIS 70 0.900 29.002 -0.268 39.056 -99.200 -91.000 HIS 74 0.900 29.811 3.028 33.060 -99.200 -91.000 TYR 84 0.840 40.665 3.005 24.012 -99.200 -91.000 TYR 85 0.840 35.769 4.394 19.097 -99.200 -91.000 HIS 93 0.900 31.629 11.948 21.789 -99.200 -91.000 TYR 99 0.840 26.420 -5.180 36.129 -99.200 -91.000 TRP 107 1.040 13.172 -19.316 41.642 -99.200 -91.000 TRP6 107 1.020 12.636 -18.252 43.685 -99.200 -91.000 PHE 109 1.000 24.786 -18.606 35.516 -99.200 -91.000 TYR 113 0.840 21.832 -11.041 30.823 -99.200 -91.000 HIS 114 0.900 30.205 -6.309 31.851 -99.200 -91.000 TYR 116 0.840 31.508 0.177 27.877 -99.200 -91.000 TYR 118 0.840 32.184 6.383 22.681 -99.200 -91.000 TYR 123 0.840 34.609 -0.135 23.265 -99.200 -91.000 TRP 133 1.040 36.398 -10.290 27.545 -99.200 -91.000 TRP6 133 1.020 34.771 -9.158 28.832 -99.200 -91.000 HIS 145 0.900 44.149 -7.034 21.752 -99.200 -91.000 TRP 147 1.040 38.290 -4.709 30.076 -99.200 -91.000 TRP6 147 1.020 35.981 -4.413 29.671 -99.200 -91.000 HIS 151 0.900 43.641 -13.648 34.308 -99.200 -91.000 TYR 159 0.840 27.291 -9.236 39.773 -99.200 -91.000 TRP 167 1.040 22.365 -10.278 47.300 -99.200 -91.000 TRP6 167 1.020 21.142 -9.147 48.974 -99.200 -91.000 TYR 171 0.840 17.333 -8.029 45.127 -99.200 -91.000 HIS 188 0.900 -10.985 -2.715 25.486 -99.200 -91.000 HIS 191 0.900 -16.918 -1.176 13.705 -99.200 -91.000 HIS 192 0.900 -13.078 3.686 17.716 -99.200 -91.000 HIS 197 0.900 -14.689 2.712 1.127 -99.200 -91.000 TRP 204 1.040 -7.979 -1.133 22.701 -99.200 -91.000 TRP6 204 1.020 -6.376 0.487 23.329 -99.200 -91.000 PHE 208 1.000 0.129 -6.736 28.536 -99.200 -91.000 TYR 209 0.840 5.207 -8.154 35.923 -99.200 -91.000 TRP 217 1.040 -6.468 -7.423 14.554 -99.200 -91.000 TRP6 217 1.020 -8.734 -7.917 14.950 -99.200 -91.000 PHE 241 1.000 5.337 -3.856 31.549 -99.200 -91.000 TRP 244 1.040 -3.191 0.451 20.444 -99.200 -91.000 TRP6 244 1.020 -2.923 0.777 18.117 -99.200 -91.000 TYR 257 0.840 -10.539 -8.713 8.883 -99.200 -91.000 HIS 260 0.900 -6.833 -15.825 16.862 -99.200 -91.000 HIS 263 0.900 0.492 -12.024 29.938 -99.200 -91.000 TRP 274 1.040 -17.747 -5.406 15.961 -99.200 -91.000 TRP6 274 1.020 -17.