============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 1 1.040 45.374 38.683 91.570 -99.200 -91.000 TRP6 1 1.020 44.894 40.231 93.303 -99.200 -91.000 TYR 3 0.840 45.991 43.976 96.697 -99.200 -91.000 TRP 16 1.040 47.944 43.392 89.608 -99.200 -91.000 TRP6 16 1.020 46.264 44.597 90.741 -99.200 -91.000 PHE 44 1.000 22.763 54.378 95.608 -99.200 -91.000 PHE 45 1.000 14.029 54.799 96.631 -99.200 -91.000 PHE 46 1.000 21.086 51.636 100.672 -99.200 -91.000 TYR 49 0.840 22.124 47.085 101.502 -99.200 -91.000 TRP 55 1.040 25.283 38.925 106.746 -99.200 -91.000 TRP6 55 1.020 24.123 38.753 104.680 -99.200 -91.000 HIS 62 0.900 43.879 37.653 96.142 -99.200 -91.000 TYR 83 0.840 23.211 47.674 88.783 -99.200 -91.000 HIS 89 0.900 35.788 43.499 97.987 -99.200 -91.000 HIS 91 0.900 40.065 46.663 98.311 -99.200 -91.000 TRP 92 1.040 43.122 45.642 106.317 -99.200 -91.000 TRP6 92 1.020 41.734 43.958 105.394 -99.200 -91.000 TYR 97 0.840 49.751 58.289 107.394 -99.200 -91.000 HIS 102 0.900 37.307 54.606 94.589 -99.200 -91.000 HIS 108 0.900 45.273 58.071 99.541 -99.200 -91.000 PHE 109 1.000 38.126 59.475 104.282 -99.200 -91.000 HIS 114 0.900 35.919 48.510 97.036 -99.200 -91.000 HIS 117 0.900 25.183 46.171 95.710 -99.200 -91.000 PHE 131 1.000 28.679 52.156 101.936 -99.200 -91.000 PHE 143 1.000 32.366 47.700 110.205 -99.200 -91.000 HIS 178 0.900 25.252 65.909 100.561 -99.200 -91.000 TYR 179 0.840 24.662 59.121 95.004 -99.200 -91.000 PHE 180 1.000 32.127 63.043 95.900 -99.200 -91.000 TYR 182 0.840 35.030 56.364 89.315 -99.200 -91.000 TRP 197 1.040 34.265 51.829 90.655 -99.200 -91.000 TRP6 197 1.020 34.716 50.836 92.763 -99.200 -91.000 PHE 200 1.000 26.731 55.479 99.306 -99.200 -91.000 HIS 207 0.900 38.836 51.887 119.845 -99.200 -91.000 PHE 214 1.000 38.730 44.371 109.353 -99.200 -91.000 TYR 219 0.840 49.375 36.276 110.180 -99.200 -91.000 TYR 220 0.840 48.217 40.473 101.767 -99.200 -91.000