============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TYR 4 0.840 111.351 -16.579 28.485 -99.200 -91.000 TYR 18 0.840 108.190 -22.530 22.777 -99.200 -91.000 PHE 21 1.000 100.836 -20.016 33.164 -99.200 -91.000 PHE 26 1.000 104.449 -20.010 30.064 -99.200 -91.000 TYR 35 0.840 98.849 -22.676 16.593 -99.200 -91.000 PHE 68 1.000 85.972 -21.626 43.190 -99.200 -91.000 TRP 73 1.040 91.608 -16.579 42.784 -99.200 -91.000 TRP6 73 1.020 92.886 -14.613 42.488 -99.200 -91.000 TYR 86 0.840 96.050 -0.575 41.121 -99.200 -91.000 HIS 95 0.900 107.133 -7.306 32.063 -99.200 -91.000 TYR 111 0.840 105.121 0.179 20.192 -99.200 -91.000 HIS 118 0.900 95.269 -3.613 19.882 -99.200 -91.000 PHE 126 1.000 93.830 -8.188 34.153 -99.200 -91.000 TYR 128 0.840 85.676 -0.490 36.538 -99.200 -91.000 PHE 129 1.000 85.819 -5.420 35.625 -99.200 -91.000 TRP 132 1.040 83.585 -2.780 40.207 -99.200 -91.000 TRP6 132 1.020 81.864 -1.987 41.637 -99.200 -91.000 TRP 169 1.040 90.214 -13.605 14.447 -99.200 -91.000 TRP6 169 1.020 90.005 -11.826 12.908 -99.200 -91.000 TYR 171 0.840 90.294 -3.963 19.358 -99.200 -91.000 TRP 178 1.040 87.802 -5.143 27.305 -99.200 -91.000 TRP6 178 1.020 86.162 -4.684 25.661 -99.200 -91.000 PHE 205 1.000 96.969 -12.124 31.677 -99.200 -91.000 HIS 236 0.900 86.121 -30.755 32.495 -99.200 -91.000 PHE 244 1.000 82.162 -17.914 21.007 -99.200 -91.000 HIS 253 0.900 78.506 -27.255 18.271 -99.200 -91.000 PHE 279 1.000 69.483 12.354 11.854 -99.200 -91.000 PHE 296 1.000 88.172 3.722 6.464 -99.200 -91.000 PHE 297 1.000 90.604 2.209 17.248 -99.200 -91.000 PHE 310 1.000 71.298 3.172 7.369 -99.200 -91.000 HIS 316 0.900 75.936 9.996 -0.486 -99.200 -91.000 PHE 319 1.000 80.556 10.972 5.693 -99.200 -91.000 HIS 342 0.900 94.524 0.146 6.848 -99.200 -91.000 HIS 347 0.900 92.998 -14.447 10.361 -99.200 -91.000 HIS 350 0.900 89.155 -10.477 8.247 -99.200 -91.000 TYR 357 0.840 81.672 -7.389 2.981 -99.200 -91.000 PHE 380 1.000 99.220 -12.560 5.106 -99.200 -91.000 PHE 381 1.000 100.564 -4.096 5.406 -99.200 -91.000 PHE 382 1.000 90.417 -5.031 1.344 -99.200 -91.000 PHE 387 1.000 81.837 -1.735 -1.987 -99.200 -91.000 HIS 393 0.900 68.734 -5.150 -3.073 -99.200 -91.000 TYR 395 0.840 77.628 -11.103 1.433 -99.200 -91.000 PHE 402 1.000 85.909 -8.590 13.406 -99.200 -91.000 PHE 411 1.000 69.347 10.024 7.056 -99.200 -91.000 PHE 428 1.000 75.157 -9.379 12.821 -99.200 -91.000 PHE 435 1.000 79.178 10.706 13.905 -99.200 -91.000 TYR 444 0.840 62.021 9.540 17.963 -99.200 -91.000 PHE 455 1.000 80.033 4.035 20.684 -99.200 -91.000 TYR 459 0.840 80.686 3.822 15.957 -99.200 -91.000 PHE 468 1.000 81.102 -4.644 23.474 -99.200 -91.000 PHE 471 1.000 70.196 -4.142 23.861 -99.200 -91.000 PHE 476 1.000 72.879 -15.022 25.992 -99.200 -91.000 TYR 488 0.840 83.167 -13.786 34.220 -99.200 -91.000 PHE 496 1.000 70.927 -16.227 59.505 -99.200 -91.000 TYR 498 0.840 66.145 -13.097 64.490 -99.200 -91.000