============================================================================= 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. PHE 6 1.000 19.118 74.562 33.164 -99.200 -91.000 HIS 12 0.900 15.744 71.399 21.261 -99.200 -91.000 TRP 14 1.040 11.580 69.077 17.630 -99.200 -91.000 TRP6 14 1.020 11.997 70.630 15.894 -99.200 -91.000 PHE 19 1.000 3.595 67.011 33.309 -99.200 -91.000 HIS 22 0.900 0.357 59.497 41.219 -99.200 -91.000 PHE 29 1.000 8.345 64.590 32.287 -99.200 -91.000 TRP 40 1.040 -2.597 60.601 15.106 -99.200 -91.000 TRP6 40 1.020 -3.014 58.561 16.223 -99.200 -91.000 HIS 46 0.900 10.934 53.086 28.157 -99.200 -91.000 PHE 48 1.000 2.915 55.609 26.680 -99.200 -91.000 PHE 52 1.000 -0.414 55.554 34.080 -99.200 -91.000 HIS 55 0.900 -10.319 58.476 31.776 -99.200 -91.000 HIS 56 0.900 -7.156 58.264 35.071 -99.200 -91.000 TYR 65 0.840 11.506 77.540 33.693 -99.200 -91.000 PHE 76 1.000 -3.651 69.836 22.105 -99.200 -91.000 TYR 81 0.840 -1.977 54.303 26.334 -99.200 -91.000 HIS 84 0.900 5.831 47.297 17.359 -99.200 -91.000 PHE 87 1.000 8.362 47.659 25.226 -99.200 -91.000 TYR 92 0.840 12.999 49.146 28.171 -99.200 -91.000 TRP 129 1.040 32.171 57.996 13.931 -99.200 -91.000 TRP6 129 1.020 31.889 57.140 16.119 -99.200 -91.000 TYR 137 0.840 10.283 69.209 29.577 -99.200 -91.000 HIS 140 0.900 19.424 68.676 35.420 -99.200 -91.000 PHE 146 1.000 15.658 66.424 44.256 -99.200 -91.000 TYR 147 0.840 11.735 62.351 36.401 -99.200 -91.000 HIS 155 0.900 23.919 69.857 20.539 -99.200 -91.000 TYR 159 0.840 28.712 55.573 19.961 -99.200 -91.000 HIS 168 0.900 31.508 47.410 20.767 -99.200 -91.000 HIS 193 0.900 26.976 67.662 25.731 -99.200 -91.000 TRP 220 1.040 17.653 49.893 25.769 -99.200 -91.000 TRP6 220 1.020 19.783 49.018 26.321 -99.200 -91.000 TYR 233 0.840 19.304 57.935 21.518 -99.200 -91.000 TYR 239 0.840 9.839 50.063 15.114 -99.200 -91.000 TRP 242 1.040 3.350 50.083 14.696 -99.200 -91.000 TRP6 242 1.020 3.419 51.818 16.301 -99.200 -91.000