============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. PHE 3 1.000 42.298 12.637 108.504 -99.200 -91.000 PHE 6 1.000 28.336 12.814 108.066 -99.200 -91.000 PHE 17 1.000 29.057 8.793 95.194 -99.200 -91.000 TYR 43 0.840 44.632 31.779 58.768 -99.200 -91.000 PHE 52 1.000 41.975 32.907 64.314 -99.200 -91.000 TRP 58 1.040 45.638 20.051 73.188 -99.200 -91.000 TRP6 58 1.020 43.316 19.840 73.614 -99.200 -91.000 TRP 66 1.040 39.447 10.215 76.438 -99.200 -91.000 TRP6 66 1.020 37.895 11.895 75.821 -99.200 -91.000 PHE 70 1.000 40.568 8.251 80.595 -99.200 -91.000 TRP 72 1.040 36.405 6.089 85.471 -99.200 -91.000 TRP6 72 1.020 36.029 8.427 85.572 -99.200 -91.000 PHE 75 1.000 39.827 11.410 87.791 -99.200 -91.000 PHE 82 1.000 41.808 13.018 99.988 -99.200 -91.000 PHE 85 1.000 30.870 10.843 104.398 -99.200 -91.000 HIS 95 0.900 30.497 13.818 95.531 -99.200 -91.000 PHE 96 1.000 28.782 15.629 102.412 -99.200 -91.000 PHE 100 1.000 32.909 15.578 107.920 -99.200 -91.000 HIS 113 0.900 32.361 22.334 91.803 -99.200 -91.000 TRP 115 1.040 31.374 24.527 82.954 -99.200 -91.000 TRP6 115 1.020 32.754 25.347 81.202 -99.200 -91.000 PHE 119 1.000 34.525 14.948 93.745 -99.200 -91.000 PHE 122 1.000 38.461 23.585 96.254 -99.200 -91.000 TYR 123 0.840 39.497 14.107 96.024 -99.200 -91.000 PHE 129 1.000 44.499 21.845 105.504 -99.200 -91.000 TYR 133 0.840 47.408 19.904 110.634 -99.200 -91.000 PHE 140 1.000 42.028 25.303 109.463 -99.200 -91.000 HIS 141 0.900 35.019 19.445 111.760 -99.200 -91.000 TYR 150 0.840 29.218 22.520 88.528 -99.200 -91.000 PHE 152 1.000 30.716 11.106 90.867 -99.200 -91.000 PHE 162 1.000 19.048 25.247 92.355 -99.200 -91.000 PHE 180 1.000 30.645 21.540 110.167 -99.200 -91.000 TYR 184 0.840 28.678 28.132 106.628 -99.200 -91.000 PHE 194 1.000 30.335 35.484 89.780 -99.200 -91.000 PHE 203 1.000 22.169 32.044 102.362 -99.200 -91.000 HIS 210 0.900 41.181 32.952 100.414 -99.200 -91.000 PHE 242 1.000 37.282 35.502 80.692 -99.200 -91.000 TYR 249 0.840 33.565 30.614 78.616 -99.200 -91.000 HIS 253 0.900 29.132 27.595 79.171 -99.200 -91.000 HIS 262 0.900 19.532 18.842 74.108 -99.200 -91.000 TRP 274 1.040 32.174 24.680 75.504 -99.200 -91.000 TRP6 274 1.020 31.346 26.087 73.789 -99.200 -91.000 TYR 279 0.840 40.131 21.643 83.039 -99.200 -91.000 TRP 282 1.040 39.932 30.022 81.057 -99.200 -91.000 TRP6 282 1.020 37.847 29.351 81.933 -99.200 -91.000 TYR 299 0.840 32.431 19.170 84.129 -99.200 -91.000 TRP 300 1.040 30.883 10.700 77.867 -99.200 -91.000 TRP6 300 1.020 29.857 11.774 76.022 -99.200 -91.000 PHE 305 1.000 28.333 22.464 78.576 -99.200 -91.000 HIS 310 0.900 22.553 25.483 87.745 -99.200 -91.000 TYR 312 0.840 28.929 29.715 82.790 -99.200 -91.000 TYR 324 0.840 31.437 46.429 101.949 -99.200 -91.000 HIS 326 0.900 28.182 45.461 105.047 -99.200 -91.000 PHE 329 1.000 36.487 40.067 100.015 -99.200 -91.000 PHE 331 1.000 4