============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. PHE 27 1.000 6.161 51.649 37.777 -99.200 -91.000 TYR 28 0.840 5.631 48.973 27.246 -99.200 -91.000 TRP 31 1.040 12.185 48.093 36.866 -99.200 -91.000 TRP6 31 1.020 13.476 47.069 38.576 -99.200 -91.000 HIS 41 0.900 4.859 45.420 27.425 -99.200 -91.000 TRP 52 1.040 6.886 59.183 28.591 -99.200 -91.000 TRP6 52 1.020 6.496 57.441 27.019 -99.200 -91.000 TRP 64 1.040 4.154 57.326 20.612 -99.200 -91.000 TRP6 64 1.020 2.022 56.302 21.022 -99.200 -91.000 HIS 68 0.900 4.492 53.931 18.541 -99.200 -91.000 TYR 79 0.840 -2.290 48.340 30.264 -99.200 -91.000 HIS 99 0.900 -14.219 51.864 19.846 -99.200 -91.000 HIS 118 0.900 18.452 39.422 31.455 -99.200 -91.000 PHE 119 1.000 12.023 43.377 35.376 -99.200 -91.000 TYR 124 0.840 11.172 51.983 39.290 -99.200 -91.000 TRP 127 1.040 14.596 48.530 42.459 -99.200 -91.000 TRP6 127 1.020 16.942 48.676 42.275 -99.200 -91.000 HIS 129 0.900 14.076 57.300 48.794 -99.200 -91.000 TRP 145 1.040 23.153 47.739 47.480 -99.200 -91.000 TRP6 145 1.020 22.819 50.061 47.755 -99.200 -91.000 TRP 152 1.040 35.503 65.835 29.898 -99.200 -91.000 TRP6 152 1.020 37.159 64.703 28.660 -99.200 -91.000 TYR 158 0.840 29.544 63.250 43.435 -99.200 -91.000 HIS 162 0.900 26.900 63.664 45.761 -99.200 -91.000 TYR 168 0.840 32.599 62.419 39.248 -99.200 -91.000 TRP 180 1.040 39.827 60.666 23.092 -99.200 -91.000 TRP6 180 1.020 40.213 61.122 25.388 -99.200 -91.000 HIS 195 0.900 36.271 54.950 41.539 -99.200 -91.000 HIS 199 0.900 33.511 37.727 41.230 -99.200 -91.000 TYR 206 0.840 23.876 59.266 39.385 -99.200 -91.000 TYR 211 0.840 26.748 60.773 25.345 -99.200 -91.000 TYR 222 0.840 37.587 44.331 28.242 -99.200 -91.000 TRP 235 1.040 20.823 65.015 38.192 -99.200 -91.000 TRP6 235 1.020 20.832 64.709 40.547 -99.200 -91.000 TRP 238 1.040 17.827 61.114 43.049 -99.200 -91.000 TRP6 238 1.020 17.523 58.957 44.001 -99.200 -91.000 PHE 259 1.000 36.817 42.567 39.008 -99.200 -91.000 HIS 281 0.900 30.069 44.448 2.857 -99.200 -91.000 TRP 293 1.040 20.364 61.571 6.972 -99.200 -91.000 TRP6 293 1.020 20.283 59.456 5.878 -99.200 -91.000 PHE 296 1.000 24.462 55.352 7.366 -99.200 -91.000 TYR 303 0.840 32.774 62.608 17.434 -99.200 -91.000 TYR 305 0.840 37.957 64.549 19.002 -99.200 -91.000 TRP 317 1.040 21.775 55.675 10.881 -99.200 -91.000 TRP6 317 1.020 19.819 56.931 10.321 -99.200 -91.000 HIS 319 0.900 17.145 55.208 12.542 -99.200 -91.000 HIS 326 0.900 22.132 66.739 22.031 -99.200 -91.000 PHE 330 1.000 19.013 53.911 19.791 -99.200 -91.000 HIS 331 0.900 17.753 59.265 25.156 -99.200 -91.000 TRP 347 1.040 18.804 49.105 16.369 -99.200 -91.000 TRP6 347 1.020 19.469 48.311 18.499 -99.200 -91.000 TRP 350 1.040 18.821 51.191 8.221 -99.200 -91.000 TRP6 350 1.020 20.539 51.603 6.624 -99.200 -91.000 PHE 360 1.000 24.523 47.688 19.373 -99.200 -91.000 TYR 361 0.840 30.598 52.218 13.465 -99.200 -91.000 TRP 365 1.040 31.988 58.545 25.818 -99.200 -91.000 TRP6 365 1.020 31.315 60.203 27.365 -99.200 -91.000 PHE 371 1.000 27.272 45.816 25.614 -99.200 -91.000 TYR 373 0.840 19.181 52.352 26.071 -99.200 -91.000 TRP 379 1.040 18.495 42.259 20.701 -99.200 -91.000 TRP6 379 1.020 18.987 43.138 18.560 -99.200 -91.000 TYR 385 0.840 35.668 49.445 15.435 -99.200 -91.000 TRP 389 1.040 34.569 58.845 10.996 -99.200 -91.000 TRP6 389 1.020 34.693 57.755 8.893 -99.200 -91.000 TYR 390 0.840 40.255 60.023 16.965 -99.200 -91.000 TRP 392 1.040 36.587 52.237 8.656 -99.200 -91.000 TRP6 392 1.020 36.474 49.881 8.791 -99.200 -91.000