============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 1 0.900 22.936 2.803 79.822 -99.200 -91.000 HIS 4 0.900 24.090 9.499 83.555 -99.200 -91.000 PHE 41 1.000 25.545 14.462 73.820 -99.200 -91.000 PHE 42 1.000 27.711 19.038 73.294 -99.200 -91.000 TRP 50 1.040 40.787 17.001 80.797 -99.200 -91.000 TRP6 50 1.020 42.239 18.760 81.441 -99.200 -91.000 TYR 53 0.840 28.294 12.868 83.547 -99.200 -91.000 PHE 60 1.000 28.579 10.051 72.699 -99.200 -91.000 TYR 61 0.840 28.200 5.124 70.526 -99.200 -91.000 TRP 76 1.040 25.713 14.392 61.088 -99.200 -91.000 TRP6 76 1.020 25.740 12.166 60.232 -99.200 -91.000 HIS 84 0.900 34.619 15.744 66.896 -99.200 -91.000 TRP 86 1.040 36.501 7.391 73.254 -99.200 -91.000 TRP6 86 1.020 37.859 6.820 71.394 -99.200 -91.000 HIS 87 0.900 40.594 11.702 67.658 -99.200 -91.000 PHE 91 1.000 44.662 14.606 69.466 -99.200 -91.000 TRP 100 1.040 38.196 20.126 77.105 -99.200 -91.000 TRP6 100 1.020 38.489 17.799 76.768 -99.200 -91.000 TYR 112 0.840 37.895 12.403 63.129 -99.200 -91.000 TYR 124 0.840 53.646 16.647 62.387 -99.200 -91.000 TRP 130 1.040 40.847 18.132 56.706 -99.200 -91.000 TRP6 130 1.020 42.895 19.305 56.925 -99.200 -91.000 TRP 132 1.040 31.501 16.752 53.010 -99.200 -91.000 TRP6 132 1.020 29.315 16.077 52.401 -99.200 -91.000 HIS 138 0.900 26.704 25.800 67.387 -99.200 -91.000 TRP 141 1.040 40.862 24.201 70.863 -99.200 -91.000 TRP6 141 1.020 43.238 24.177 70.699 -99.200 -91.000 PHE 157 1.000 44.452 9.733 57.477 -99.200 -91.000 PHE 160 1.000 48.123 16.945 60.535 -99.200 -91.000 TYR 167 0.840 39.479 26.004 62.777 -99.200 -91.000 TRP 173 1.040 25.265 21.689 55.539 -99.200 -91.000 TRP6 173 1.020 26.338 19.703 54.831 -99.200 -91.000 PHE 192 1.000 54.875 24.633 64.911 -99.200 -91.000 HIS 196 0.900 51.688 20.422 72.440 -99.200 -91.000 PHE 201 1.000 42.742 8.622 63.044 -99.200 -91.000 TYR 219 0.840 38.494 8.099 77.899 -99.200 -91.000 TRP 222 1.040 38.699 6.372 64.637 -99.200 -91.000 TRP6 222 1.020 37.679 8.137 65.855 -99.200 -91.000 HIS 226 0.900 34.171 8.785 62.858 -99.200 -91.000 TYR 238 0.840 14.411 3.571 68.353 -99.200 -91.000 TYR 241 0.840 7.094 2.883 65.105 -99.200 -91.000 HIS 244 0.900 3.508 6.083 59.667 -99.200 -91.000 HIS 247 0.900 -0.866 13.010 60.589 -99.200 -91.000 PHE 256 1.000 -16.996 9.366 60.977 -99.200 -91.000 PHE 266 1.000 -2.084 -4.698 51.724 -99.200 -91.000 TRP 282 1.040 19.201 0.698 70.919 -99.200 -91.000 TRP6 282 1.020 20.816 2.439 70.796 -99.200 -91.000 TYR 293 0.840 32.467 0.200 79.105 -99.200 -91.000 PHE 304 1.000 40.512 -7.674 62.663 -99.200 -91.000 PHE 329 1.000 8.496 10.656 52.165 -99.200 -91.000 PHE 346 1.000 12.559 12.747 62.611 -99.200 -91.000 TRP 347 1.040 12.547 9.730 52.463 -99.200 -91.000 TRP6 347 1.020 12.292 11.241 50.651 -99.200 -91.000 HIS 351 0.900 17.129 7.926 51.836 -99.200 -91.000 HIS 356 0.900