============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TYR 9 0.840 25.579 59.999-106.835 -99.200 -91.000 TYR 19 0.840 45.999 66.323-105.788 -99.200 -91.000 PHE 22 1.000 58.069 60.674 -95.203 -99.200 -91.000 HIS 25 0.900 67.188 65.102 -91.787 -99.200 -91.000 TYR 31 0.840 72.505 65.993 -94.776 -99.200 -91.000 TYR 35 0.840 72.532 71.738 -96.921 -99.200 -91.000 PHE 47 1.000 67.585 75.134 -98.703 -99.200 -91.000 TYR 65 0.840 62.451 67.921 -91.982 -99.200 -91.000 PHE 70 1.000 66.535 61.471 -89.011 -99.200 -91.000 TYR 74 0.840 65.759 65.172 -85.614 -99.200 -91.000 PHE 75 1.000 67.389 62.133 -78.421 -99.200 -91.000 TRP 76 1.040 63.232 69.307 -80.370 -99.200 -91.000 TRP6 76 1.020 63.649 71.631 -80.151 -99.200 -91.000 TRP 94 1.040 66.407 55.171 -92.778 -99.200 -91.000 TRP6 94 1.020 65.175 53.471 -93.853 -99.200 -91.000 PHE 107 1.000 61.921 69.728 -95.180 -99.200 -91.000 TRP 110 1.040 64.174 72.800-100.263 -99.200 -91.000 TRP6 110 1.020 62.721 70.932-100.387 -99.200 -91.000 TYR 138 0.840 63.322 76.217 -82.139 -99.200 -91.000 HIS 141 0.900 54.228 81.196 -76.888 -99.200 -91.000 TYR 147 0.840 62.561 74.513 -74.979 -99.200 -91.000 HIS 154 0.900 68.459 78.267 -82.062 -99.200 -91.000 HIS 160 0.900 60.057 77.745 -88.554 -99.200 -91.000 TRP 165 1.040 52.653 70.369 -85.078 -99.200 -91.000 TRP6 165 1.020 54.924 70.550 -84.466 -99.200 -91.000 TRP 175 1.040 60.381 49.033 -89.460 -99.200 -91.000 TRP6 175 1.020 58.397 47.847 -89.970 -99.200 -91.000 HIS 179 0.900 56.979 46.878 -81.090 -99.200 -91.000 TYR 185 0.840 50.947 55.986 -81.416 -99.200 -91.000 PHE 218 1.000 44.400 47.488 -91.279 -99.200 -91.000 TRP 221 1.040 48.498 51.066 -84.243 -99.200 -91.000 TRP6 221 1.020 50.310 50.480 -82.850 -99.200 -91.000 TYR 228 0.840 44.148 53.779 -74.652 -99.200 -91.000 TYR 230 0.840 36.747 59.771 -82.510 -99.200 -91.000 TYR 232 0.840 41.997 65.147 -75.492 -99.200 -91.000 TYR 235 0.840 43.995 65.371 -90.334 -99.200 -91.000 HIS 239 0.900 52.823 55.109 -92.842 -99.200 -91.000 TYR 241 0.840 55.965 52.553 -98.921 -99.200 -91.000 TYR 242 0.840 49.566 48.564-103.552 -99.200 -91.000 PHE 252 1.000 53.222 47.048-110.070 -99.200 -91.000 PHE 262 1.000 45.659 50.268 -95.808 -99.200 -91.000 TYR 272 0.840 34.247 49.437 -82.888 -99.200 -91.000 TYR 284 0.840 37.508 64.874 -91.724 -99.200 -91.000 PHE 287 1.000 47.088 55.416 -98.115 -99.200 -91.000 TRP 290 1.040 50.346 58.365-101.925 -99.200 -91.000 TRP6 290 1.020 50.567 58.365-104.281 -99.200 -91.000 TRP 293 1.040 60.777 50.632-101.243 -99.200 -91.000 TRP6 293 1.020 60.437 50.837 -98.912 -99.200 -91.000 TYR 294 0.840 59.150 46.671-108.349 -99.200 -91.000 HIS 295 0.900 61.805 48.956-110.370 -99.200 -91.000 TRP 309 1.040 77.634 52.665 -87.981 -99.200 -91.000 TRP6 309 1.020 75.472 53.335 -87.303 -99.200 -91.000 TYR 320 0.840 59.637 54.738-108.473 -99.200 -91.000 PHE 322 1.000 53.384 53.633-119.596 -99.200 -91.000 HIS 338 0.900 37.607 55.412-101.047 -99.200 -91.000 TRP 367 1.040 67.390 61.893-113.467 -99.200 -91.000 TRP6 367 1.020 66.143 59.890-113.429 -99.200 -91.000 PHE 372 1.000 57.744 65.949-112.046 -99.200 -91.000 TYR 373 0.840 56.187 64.286-116.935 -99.200 -91.000 PHE 375 1.000 51.979 64.198-106.330 -99.200 -91.000 HIS 377 0.900 49.619 64.893-116.672 -99.200 -91.000 TYR 381 0.840 45.980 69.518-115.982 -99.200 -91.000 HIS 396 0.900 41.694 43.111-116.012 -99.200 -91.000 HIS 401 0.900 44.734 41.393-106.851 -99.200 -91.000 TYR 413 0.840 31.474 71.667-111.637 -99.200 -91.000 PHE 423 1.000 42.950 63.712-113.059 -99.200 -91.000 HIS 430 0.900 47.683 41.095-122.556 -99.200 -91.000 TYR 445 0.840 31.474 73.354-119.353 -99.200 -91.000 HIS 450 0.900 42.389 61.751-124.459 -99.200 -91.000 HIS 455 0.900 57.640 53.698-124.361 -99.200 -91.000 TYR 470 0.840 58.176 62.750-124.217 -99.200 -91.000 PHE 479 1.000 31.735 67.239-125.158 -99.200 -91.000 TRP 493 1.040 47.969 59.957-116.322 -99.200 -91.000 TRP6 493 1.020 46.813 59.846-114.268 -99.200 -91.000