============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 91 rings ring int. center anis. iso. TYR 11 0.840 46.431 23.604 20.102 -99.200 -91.000 TYR 14 0.840 50.395 28.220 14.507 -99.200 -91.000 TRP 28 1.040 67.223 42.703 14.421 -99.200 -91.000 TRP6 28 1.020 65.156 41.809 13.693 -99.200 -91.000 PHE 31 1.000 61.971 38.554 17.107 -99.200 -91.000 TRP 37 1.040 59.769 33.302 28.263 -99.200 -91.000 TRP6 37 1.020 60.011 31.599 29.887 -99.200 -91.000 PHE 43 1.000 53.027 31.142 22.461 -99.200 -91.000 TYR 44 0.840 55.485 24.187 14.494 -99.200 -91.000 PHE 50 1.000 57.580 39.595 6.949 -99.200 -91.000 TRP 51 1.040 52.865 46.235 8.490 -99.200 -91.000 TRP6 51 1.020 50.570 45.784 8.865 -99.200 -91.000 TRP 52 1.040 51.655 46.337 -1.674 -99.200 -91.000 TRP6 52 1.020 49.560 46.761 -2.692 -99.200 -91.000 PHE 63 1.000 58.052 44.092 -5.742 -99.200 -91.000 PHE 65 1.000 60.042 41.422 -1.349 -99.200 -91.000 TYR 67 0.840 61.020 43.937 9.794 -99.200 -91.000 PHE 71 1.000 59.946 38.451 12.220 -99.200 -91.000 HIS 89 0.900 46.001 44.079 6.590 -99.200 -91.000 TRP 106 1.040 53.346 52.653 -5.548 -99.200 -91.000 TRP6 106 1.020 52.463 50.806 -6.734 -99.200 -91.000 TRP 108 1.040 45.445 54.786 -2.639 -99.200 -91.000 TRP6 108 1.020 43.658 53.252 -2.406 -99.200 -91.000 TYR 117 0.840 37.594 55.903 -4.018 -99.200 -91.000 PHE 118 1.000 36.353 48.534 0.173 -99.200 -91.000 TYR 142 0.840 46.134 41.973 -3.374 -99.200 -91.000 TYR 146 0.840 49.735 37.273 -3.008 -99.200 -91.000 PHE 149 1.000 57.019 37.103 1.434 -99.200 -91.000 TYR 156 0.840 66.124 33.912 5.183 -99.200 -91.000 TYR 164 0.840 47.135 33.261 8.826 -99.200 -91.000 TYR 175 0.840 31.934 44.207 0.783 -99.200 -91.000 TYR 178 0.840 34.062 45.669 11.854 -99.200 -91.000 TYR 186 0.840 31.318 46.182 20.488 -99.200 -91.000 PHE 192 1.000 23.997 46.449 3.502 -99.200 -91.000 TYR 195 0.840 25.445 52.439 -0.776 -99.200 -91.000 PHE 198 1.000 34.547 49.100 -11.177 -99.200 -91.000 PHE 203 1.000 22.514 45.085 -7.137 -99.200 -91.000 TRP 206 1.040 25.667 39.205 -10.001 -99.200 -91.000 TRP6 206 1.020 23.724 38.959 -8.668 -99.200 -91.000 TYR 211 0.840 16.640 38.164 -12.004 -99.200 -91.000 TRP 221 1.040 14.870 41.861 -7.959 -99.200 -91.000 TRP6 221 1.020 16.210 43.768 -8.383 -99.200 -91.000 PHE 240 1.000 18.942 44.928 2.048 -99.200 -91.000 TYR 245 0.840 16.155 40.485 6.735 -99.200 -91.000 TYR 249 0.840 17.095 45.420 -3.884 -99.200 -91.000 TYR 253 0.840 23.077 45.138 -1.786 -99.200 -91.000 TRP 256 1.040 27.166 42.375 -7.067 -99.200 -91.000 TRP6 256 1.020 27.510 44.361 -5.828 -99.200 -91.000 TYR 257 0.840 27.959 44.246 0.702 -99.200 -91.000 HIS 264 0.900 39.953 39.939 -2.621 -99.200 -91.000 HIS 273 0.900 47.047 27.153 -3.045 -99.200 -91.000 PHE 276 1.000 53.340 32.919 -1.742 -99.200 -91.000 PHE 280 1.000 58.360 30.153 0.239 -99.200 -91.000 HIS 292 0.900 31.407 40.357 19.378 -99.200 -91.000 TRP 293 1.040 29.134 44.966 16.206 -99.200 -91.000 TRP6 293 1.020 31.306 44.133 15.779 -99.200 -91.000 TYR 295 0.840 24.384 35.434 15.970 -99.200 -91.000 HIS 302 0.900 22.379 37.015 12.169 -99.200 -91.000 TYR 310 0.840 32.146 38.040 7.374 -99.200 -91.000 TYR 313 0.840 28.861 33.732 9.158 -99.200 -91.000 HIS 315 0.900 27.421 30.667 -2.045 -99.200 -91.000 PHE 320 1.000 37.964 31.507 3.435 -99.200 -91.000 PHE 329 1.000 34.884 33.383 14.278 -99.200 -91.000 TYR 340 0.840 18.985 48.774 24.064 -99.200 -91.000 TYR 343 0.840 19.663 43.365 20.982 -99.200 -91.000 TYR 378 0.840 45.886 32.849 28.698 -99.200 -91.000 PHE 386 1.000 43.267 22.610 23.581 -99.200 -91.000 TYR 388 0.840 32.481 23.500 19.457 -99.200 -91.000 PHE 390 1.000 38.611 26.624 16.578 -99.200 -91.000 PHE 393 1.000 44.366 31.025 20.855 -99.200 -91.000 TYR 398 0.840 57.404 39.629 21.100 -99.200 -91.000 TYR 403 0.840 57.766 42.984 26.849 -99.200 -91.000 PHE 411 1.000 49.461 30.201 24.979 -99.200 -91.000 TYR 438 0.840 29.964 8.421 24.929 -99.200 -91.000 TRP 449 1.040 35.377 17.123 35.780 -99.200 -91.000 TRP6 449 1.020 35.885 14.814 35.907 -99.200 -91.000 TYR 454 0.840 31.997 20.713 24.857 -99.200 -91.000 TYR 459 0.840 35.391 3.551 18.985 -99.200 -91.000 TYR 460 0.840 32.663 -5.488 24.450 -99.200 -91.000 HIS 463 0.900 38.646 -10.680 19.427 -99.200 -91.000 TRP 467 1.040 33.134 -1.127 27.202 -99.200 -91.000 TRP6 467 1.020 31.768 -0.306 25.454 -99.200 -91.000 PHE 481 1.000 41.398 8.968 32.864 -99.200 -91.000 PHE 484 1.000 30.063 9.656 30.476 -99.200 -91.000 TRP 495 1.040 29.069 9.553 36.528 -99.200 -91.000 TRP6 495 1.020 30.543 11.001 35.383 -99.200 -91.000 TRP 502 1.040 49.024 8.628 32.654 -99.200 -91.000 TRP6 502 1.020 48.351 7.900 30.505 -99.200 -91.000 HIS 512 0.900 45.087 5.552 33.611 -99.200 -91.000 TRP 516 1.040 31.969 0.427 36.592 -99.200 -91.000 TRP6 516 1.020 31.509 2.138 35.031 -99.200 -91.000