============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 21 1.000 41.990 51.780 24.206 -99.200 -91.000 PHE 27 1.000 28.540 51.545 44.877 -99.200 -91.000 TRP 28 1.040 30.807 55.569 46.004 -99.200 -91.000 TRP6 28 1.020 31.850 57.491 46.919 -99.200 -91.000 TRP 33 1.040 30.040 53.069 51.657 -99.200 -91.000 TRP6 33 1.020 29.680 54.978 50.309 -99.200 -91.000 PHE 38 1.000 30.566 42.861 42.944 -99.200 -91.000 TYR 39 0.840 37.264 48.070 44.202 -99.200 -91.000 PHE 51 1.000 29.705 43.086 30.740 -99.200 -91.000 HIS 62 0.900 39.348 62.488 49.766 -99.200 -91.000 PHE 72 1.000 36.055 58.440 58.099 -99.200 -91.000 TRP 74 1.040 46.488 54.770 53.083 -99.200 -91.000 TRP6 74 1.020 46.125 56.761 51.855 -99.200 -91.000 TYR 94 0.840 44.891 51.299 27.956 -99.200 -91.000 PHE 99 1.000 41.875 61.555 46.508 -99.200 -91.000 HIS 100 0.900 34.004 57.651 42.875 -99.200 -91.000 HIS 102 0.900 31.139 63.602 44.895 -99.200 -91.000 HIS 105 0.900 37.864 71.923 46.511 -99.200 -91.000 PHE 114 1.000 44.623 57.299 45.579 -99.200 -91.000 PHE 115 1.000 45.897 60.716 42.389 -99.200 -91.000 TYR 122 0.840 49.770 50.308 42.182 -99.200 -91.000 TYR 125 0.840 53.509 47.620 36.069 -99.200 -91.000 TYR 130 0.840 49.167 58.265 37.714 -99.200 -91.000 TYR 133 0.840 37.998 67.381 43.133 -99.200 -91.000 TRP 141 1.040 39.131 75.086 34.710 -99.200 -91.000 TRP6 141 1.020 39.707 72.803 34.931 -99.200 -91.000 TYR 148 0.840 43.311 68.205 43.727 -99.200 -91.000 TRP 172 1.040 27.690 66.230 41.484 -99.200 -91.000 TRP6 172 1.020 26.577 68.287 41.842 -99.200 -91.000 TYR 191 0.840 41.294 69.282 30.570 -99.200 -91.000 HIS 194 0.900 32.350 61.411 36.112 -99.200 -91.000 PHE 195 1.000 26.548 59.731 29.411 -99.200 -91.000 TYR 196 0.840 25.124 58.462 36.465 -99.200 -91.000 HIS 200 0.900 23.371 64.352 33.842 -99.200 -91.000 TYR 204 0.840 23.323 68.362 31.547 -99.200 -91.000 PHE 219 1.000 39.484 57.730 29.690 -99.200 -91.000 TRP 223 1.040 29.212 55.410 30.338 -99.200 -91.000 TRP6 223 1.020 27.245 54.350 29.558 -99.200 -91.000 TRP 242 1.040 24.755 61.268 26.756 -99.200 -91.000 TRP6 242 1.020 26.407 62.909 27.155 -99.200 -91.000 PHE 245 1.000 29.906 64.117 22.056 -99.200 -91.000 PHE 246 1.000 30.851 59.420 25.732 -99.200 -91.000 HIS 253 0.900 32.182 54.018 26.837 -99.200 -91.000 TRP 256 1.040 28.180 54.384 39.636 -99.200 -91.000 TRP6 256 1.020 30.259 54.572 40.750 -99.200 -91.000 PHE 268 1.000 27.867 41.782 38.094 -99.200 -91.000 TRP 274 1.040 30.940 38.734 35.898 -99.200 -91.000 TRP6 274 1.020 31.378 40.796 34.822 -99.200 -91.000 TRP 291 1.040 34.261 51.710 22.415 -99.200 -91.000 TRP6 291 1.020 32.308 53.044 22.389 -99.200 -91.000