============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 20 0.840 39.240 16.187 107.534 -99.200 -91.000 HIS 25 0.900 40.089 17.019 97.696 -99.200 -91.000 PHE 27 1.000 35.461 16.904 94.444 -99.200 -91.000 PHE 36 1.000 32.964 19.472 80.652 -99.200 -91.000 HIS 42 0.900 24.736 22.673 71.289 -99.200 -91.000 TRP 59 1.040 23.718 9.793 64.028 -99.200 -91.000 TRP6 59 1.020 22.563 11.841 63.702 -99.200 -91.000 PHE 60 1.000 20.585 6.913 68.063 -99.200 -91.000 HIS 77 0.900 17.217 17.563 80.259 -99.200 -91.000 PHE 84 1.000 20.523 6.204 82.101 -99.200 -91.000 TRP 96 1.040 25.591 -0.469 83.518 -99.200 -91.000 TRP6 96 1.020 23.375 -1.204 83.117 -99.200 -91.000 PHE 104 1.000 18.266 -0.290 83.688 -99.200 -91.000 PHE 106 1.000 12.957 3.108 73.993 -99.200 -91.000 HIS 108 0.900 14.683 -1.654 83.831 -99.200 -91.000 TRP 115 1.040 8.995 18.696 69.808 -99.200 -91.000 TRP6 115 1.020 10.693 20.171 70.546 -99.200 -91.000 HIS 116 0.900 7.062 14.910 77.720 -99.200 -91.000 TYR 120 0.840 18.158 15.811 84.234 -99.200 -91.000 TYR 125 0.840 22.218 16.027 77.758 -99.200 -91.000 HIS 134 0.900 27.803 6.810 62.948 -99.200 -91.000 TYR 140 0.840 30.812 9.426 75.584 -99.200 -91.000 HIS 143 0.900 33.587 16.105 69.404 -99.200 -91.000 HIS 156 0.900 33.472 5.165 75.421 -99.200 -91.000 PHE 159 1.000 38.483 8.098 87.508 -99.200 -91.000 HIS 165 0.900 26.697 12.643 105.426 -99.200 -91.000 TRP 167 1.040 27.071 3.208 104.018 -99.200 -91.000 TRP6 167 1.020 24.921 3.615 104.926 -99.200 -91.000 TRP 171 1.040 28.575 2.685 98.063 -99.200 -91.000 TRP6 171 1.020 26.694 3.643 99.128 -99.200 -91.000 PHE 172 1.000 25.596 4.800 89.063 -99.200 -91.000 PHE 192 1.000 32.564 23.249 79.230 -99.200 -91.000 PHE 197 1.000 28.600 30.218 80.511 -99.200 -91.000 TRP 208 1.040 20.271 32.624 71.448 -99.200 -91.000 TRP6 208 1.020 18.780 31.292 70.179 -99.200 -91.000 PHE 218 1.000 9.852 19.483 89.315 -99.200 -91.000 PHE 219 1.000 17.308 17.048 88.557 -99.200 -91.000 HIS 229 0.900 18.213 23.488 72.733 -99.200 -91.000 TYR 236 0.840 21.790 28.673 93.270 -99.200 -91.000 HIS 244 0.900 22.853 19.600 84.044 -99.200 -91.000 HIS 251 0.900 33.066 12.901 94.426 -99.200 -91.000 PHE 275 1.000 15.135 13.630 94.047 -99.200 -91.000 PHE 278 1.000 17.904 20.576 105.702 -99.200 -91.000 TYR 279 0.840 24.612 15.554 105.754 -99.200 -91.000