============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 85 rings ring int. center anis. iso. TYR 20 0.840 13.773 26.170 71.085 -99.200 -91.000 TYR 28 0.840 15.453 33.450 64.266 -99.200 -91.000 HIS 36 0.900 -1.021 43.124 67.281 -99.200 -91.000 TYR 40 0.840 5.885 55.848 68.285 -99.200 -91.000 PHE 50 1.000 18.635 39.685 74.875 -99.200 -91.000 PHE 54 1.000 20.853 50.192 65.453 -99.200 -91.000 HIS 67 0.900 29.914 35.836 57.689 -99.200 -91.000 TRP 71 1.040 20.985 44.729 55.105 -99.200 -91.000 TRP6 71 1.020 21.682 42.555 55.728 -99.200 -91.000 TYR 76 0.840 18.389 54.921 63.894 -99.200 -91.000 PHE 77 1.000 24.309 54.595 56.960 -99.200 -91.000 TRP 88 1.040 26.450 42.103 66.402 -99.200 -91.000 TRP6 88 1.020 24.392 41.416 65.446 -99.200 -91.000 TRP 104 1.040 25.705 39.211 53.951 -99.200 -91.000 TRP6 104 1.020 24.950 38.023 55.858 -99.200 -91.000 TYR 126 0.840 11.628 40.293 55.152 -99.200 -91.000 TRP 127 1.040 7.154 33.551 53.297 -99.200 -91.000 TRP6 127 1.020 7.980 32.510 55.246 -99.200 -91.000 HIS 139 0.900 20.669 28.714 49.794 -99.200 -91.000 HIS 140 0.900 13.853 24.464 50.425 -99.200 -91.000 TRP 153 1.040 15.461 39.648 76.546 -99.200 -91.000 TRP6 153 1.020 14.210 40.966 75.022 -99.200 -91.000 TYR 171 0.840 -15.292 62.298 75.294 -99.200 -91.000 TRP 176 1.040 -19.632 48.090 71.561 -99.200 -91.000 TRP6 176 1.020 -20.379 45.936 70.917 -99.200 -91.000 TRP 194 1.040 -15.399 33.280 59.600 -99.200 -91.000 TRP6 194 1.020 -16.419 33.470 61.723 -99.200 -91.000 PHE 195 1.000 -12.002 43.410 59.054 -99.200 -91.000 TRP 205 1.040 -13.179 54.330 64.361 -99.200 -91.000 TRP6 205 1.020 -14.625 52.990 63.028 -99.200 -91.000 PHE 207 1.000 -14.653 45.268 69.401 -99.200 -91.000 HIS 216 0.900 5.210 58.750 71.995 -99.200 -91.000 PHE 220 1.000 -7.662 47.844 73.217 -99.200 -91.000 PHE 221 1.000 1.264 45.139 72.516 -99.200 -91.000 TYR 223 0.840 -3.461 39.252 66.877 -99.200 -91.000 PHE 234 1.000 -9.048 35.726 69.080 -99.200 -91.000 HIS 248 0.900 -17.549 51.228 75.471 -99.200 -91.000 TYR 259 0.840 -25.178 43.894 67.377 -99.200 -91.000 HIS 264 0.900 -12.195 32.901 72.034 -99.200 -91.000 TYR 266 0.840 -1.725 39.536 72.055 -99.200 -91.000 TRP 287 1.040 -12.768 41.682 53.105 -99.200 -91.000 TRP6 287 1.020 -14.605 43.074 53.633 -99.200 -91.000 TYR 294 0.840 4.175 33.143 55.577 -99.200 -91.000 HIS 304 0.900 -11.964 28.703 51.588 -99.200 -91.000 TYR 310 0.840 -5.554 52.076 51.685 -99.200 -91.000 HIS 332 0.900 -5.942 70.227 66.808 -99.200 -91.000 PHE 343 1.000 5.013 78.694 70.534 -99.200 -91.000 TRP 345 1.040 8.923 79.598 80.863 -99.200 -91.000 TRP6 345 1.020 10.498 78.216 79.754 -99.200 -91.000 PHE 367 1.000 3.453 76.882 80.515 -99.200 -91.000 PHE 374 1.000 -0.865 65.669 78.506 -99.200 -91.000 PHE 379 1.000 4.574 64.863 67.595 -99.200 -91.000 HIS 393 0.900 13.349 61.488 60.180 -99.200 -91.000 TYR 394 0.840 19.146 66.275 67.964 -99.200 -91.000 TYR 410 0.840