============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 40 1.000 12.035 29.545 21.866 -99.200 -91.000 TYR 44 0.840 10.529 26.026 17.841 -99.200 -91.000 TYR 66 0.840 26.025 22.036 44.435 -99.200 -91.000 TYR 108 0.840 31.213 31.202 58.137 -99.200 -91.000 TYR 111 0.840 37.538 31.614 60.622 -99.200 -91.000 PHE 135 1.000 46.785 21.452 72.063 -99.200 -91.000 PHE 149 1.000 42.037 29.015 85.070 -99.200 -91.000 PHE 156 1.000 32.191 26.602 84.009 -99.200 -91.000 TYR 168 0.840 31.225 19.403 76.753 -99.200 -91.000 PHE 174 1.000 41.544 19.209 70.381 -99.200 -91.000 PHE 187 1.000 39.322 5.617 58.789 -99.200 -91.000 PHE 209 1.000 10.807 -1.123 57.289 -99.200 -91.000 TYR 212 0.840 16.917 -3.671 54.328 -99.200 -91.000 PHE 213 1.000 13.768 -7.225 61.815 -99.200 -91.000 HIS 215 0.900 22.274 -4.985 54.839 -99.200 -91.000 HIS 225 0.900 17.317 -2.652 46.578 -99.200 -91.000 PHE 231 1.000 19.220 6.925 55.244 -99.200 -91.000 HIS 252 0.900 36.501 4.819 65.490 -99.200 -91.000 PHE 262 1.000 43.274 19.442 66.640 -99.200 -91.000 TRP 274 1.040 41.124 16.965 81.208 -99.200 -91.000 TRP6 274 1.020 41.668 18.809 79.838 -99.200 -91.000 TRP 281 1.040 34.281 12.522 77.274 -99.200 -91.000 TRP6 281 1.020 32.509 13.501 78.508 -99.200 -91.000 TRP 283 1.040 34.892 8.685 67.497 -99.200 -91.000 TRP6 283 1.020 34.573 9.297 65.233 -99.200 -91.000 TYR 288 0.840 29.104 7.858 64.809 -99.200 -91.000 HIS 290 0.900 30.030 17.940 61.211 -99.200 -91.000 PHE 296 1.000 23.371 7.228 58.860 -99.200 -91.000 PHE 311 1.000 10.129 7.351 42.405 -99.200 -91.000 HIS 316 0.900 9.909 10.679 28.329 -99.200 -91.000 TYR 358 0.840 -19.728 -4.229 46.178 -99.200 -91.000 HIS 360 0.900 -12.656 -9.534 41.704 -99.200 -91.000 TRP 366 1.040 -16.783 -14.626 38.007 -99.200 -91.000 TRP6 366 1.020 -14.544 -13.979 38.393 -99.200 -91.000 HIS 380 0.900 -23.815 2.958 27.467 -99.200 -91.000 TYR 407 0.840 -22.190 -12.115 27.060 -99.200 -91.000 TYR 425 0.840 -9.727 12.900 37.897 -99.200 -91.000 PHE 435 1.000 -16.796 13.201 35.411 -99.200 -91.000 TYR 472 0.840 11.368 2.647 49.701 -99.200 -91.000 HIS 474 0.900 3.238 10.962 50.585 -99.200 -91.000 HIS 525 0.900 -9.740 35.659 22.641 -99.200 -91.000 PHE 532 1.000 -7.494 31.502 20.289 -99.200 -91.000 PHE 549 1.000 2.791 34.356 18.512 -99.200 -91.000 PHE 555 1.000 7.223 24.118 22.018 -99.200 -91.000 HIS 571 0.900 8.529 30.634 16.935 -99.200 -91.000 TYR 575 0.840 4.405 30.826 10.403 -99.200 -91.000 PHE 598 1.000 9.960 20.811 -4.766 -99.200 -91.000 PHE 607 1.000 15.852 27.133 0.048 -99.200 -91.000 PHE 612 1.000 15.227 32.165 11.921 -99.200 -91.000 PHE 635 1.000 -4.260 0.819 21.683 -99.200 -91.000 PHE 640 1.000 2.515 -6.127 17.532 -99.200 -91.000 PHE 666 1.000 25.416 -12.928 21.616 -99.200 -91.000 PHE 669 1.000 19.688 -13.878 19.725 -99.200 -91.000 HIS 675 0.900 5.001 -15.917 12.649 -99.200 -91.000 HIS 681 0.900 22.901 -5.701 19.833 -99.200 -91.000 PHE 689 1.000 28.565 -2.223 33.829 -99.200 -91.000 TYR 694 0.840 23.308 -16.460 30.541 -99.200 -91.000