============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 16 1.000 26.676 69.656 57.903 -99.200 -91.000 PHE 26 1.000 34.228 74.345 71.170 -99.200 -91.000 PHE 33 1.000 29.084 85.828 76.631 -99.200 -91.000 TYR 49 0.840 22.778 93.126 62.025 -99.200 -91.000 TYR 54 0.840 17.472 88.481 80.756 -99.200 -91.000 TRP 55 1.040 21.968 95.155 77.140 -99.200 -91.000 TRP6 55 1.020 23.274 95.241 75.144 -99.200 -91.000 TYR 69 0.840 24.288 104.690 73.566 -99.200 -91.000 HIS 77 0.900 28.667 107.078 58.117 -99.200 -91.000 TRP 86 1.040 6.161 93.462 72.409 -99.200 -91.000 TRP6 86 1.020 6.591 95.658 71.676 -99.200 -91.000 HIS 87 0.900 4.772 89.717 74.848 -99.200 -91.000 TRP 103 1.040 19.288 101.380 81.375 -99.200 -91.000 TRP6 103 1.020 20.376 99.653 80.178 -99.200 -91.000 TYR 104 0.840 16.556 98.074 76.422 -99.200 -91.000 TYR 111 0.840 25.520 107.933 77.258 -99.200 -91.000 PHE 119 1.000 19.287 98.603 73.543 -99.200 -91.000 PHE 120 1.000 15.479 98.123 65.814 -99.200 -91.000 PHE 130 1.000 -0.524 80.502 75.547 -99.200 -91.000 HIS 134 0.900 14.173 80.922 75.200 -99.200 -91.000 PHE 138 1.000 25.621 88.288 72.142 -99.200 -91.000 PHE 140 1.000 30.114 91.308 68.798 -99.200 -91.000 TYR 146 0.840 24.651 79.927 69.127 -99.200 -91.000 TYR 155 0.840 22.801 84.326 81.588 -99.200 -91.000 HIS 157 0.900 32.696 85.666 87.778 -99.200 -91.000 PHE 159 1.000 28.782 94.079 90.709 -99.200 -91.000 TYR 162 0.840 30.548 80.773 87.797 -99.200 -91.000 TYR 164 0.840 30.236 76.546 83.477 -99.200 -91.000 TYR 167 0.840 30.322 81.585 78.063 -99.200 -91.000 HIS 172 0.900 33.498 80.462 57.503 -99.200 -91.000 PHE 181 1.000 16.510 83.528 60.926 -99.200 -91.000 TYR 185 0.840 13.231 84.163 56.331 -99.200 -91.000 PHE 189 1.000 12.345 97.086 60.968 -99.200 -91.000 TYR 193 0.840 5.585 97.981 65.713 -99.200 -91.000 TYR 213 0.840 7.846 88.399 63.540 -99.200 -91.000 TYR 223 0.840 20.040 81.111 60.949 -99.200 -91.000 PHE 241 1.000 13.469 80.267 63.322 -99.200 -91.000 PHE 258 1.000 18.617 63.453 72.291 -99.200 -91.000 TYR 271 0.840 16.006 75.352 84.465 -99.200 -91.000 PHE 272 1.000 15.807 64.224 83.833 -99.200 -91.000 PHE 274 1.000 16.527 65.756 78.655 -99.200 -91.000 HIS 280 0.900 8.356 58.323 75.075 -99.200 -91.000 PHE 304 1.000 12.777 80.517 88.878 -99.200 -91.000 TYR 305 0.840 18.535 75.978 97.389 -99.200 -91.000 PHE 312 1.000 8.671 77.331 99.464 -99.200 -91.000 TYR 319 0.840 13.695 71.853 97.250 -99.200 -91.000 TYR 321 0.840 12.564 72.393 86.692 -99.200 -91.000 PHE 328 1.000 16.617 59.531 82.875 -99.200 -91.000 PHE 332 1.000 15.945 54.561 81.602 -99.200 -91.000 TRP 346 1.040 28.766 73.189 87.143 -99.200 -91.000 TRP6 346 1.020 28.125 75.225 88.136 -99.200 -91.000 TYR 353 0.840 24.504 73.112 84.417 -99.200 -91.000 HIS 354 0.900 20.337 79.352 81.045 -99.200 -91.000 TRP 359 1.040 29.590 68.061 73.172 -99.200 -91.000 TRP6 359 1.020 28.396 69.059 74.982 -99.200 -91.000 TYR 364 0.840 26.285 64.498 63.075 -99.200 -91.000 TRP 377 1.040 10.653 68.983 70.675 -99.200 -91.000 TRP6 377 1.020 12.925 69.385 71.221 -99.200 -91.000 TYR 388 0.840 29.474 65.254 59.270 -99.200 -91.000 HIS 408 0.900 33.883 74.198 89.553 -99.200 -91.000 HIS 414 0.900 20.910 53.469 94.600 -99.200 -91.000 TYR 415 0.840 16.570 54.768 93.467 -99.200 -91.000 TYR 424 0.840 12.554 67.173 97.738 -99.200 -91.000 PHE 435 1.000 1.894 74.008 92.466 -99.200 -91.000