============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. TYR 10 0.840 47.849 48.377 0.083 -99.200 -91.000 TRP 22 1.040 36.573 36.151 5.173 -99.200 -91.000 TRP6 22 1.020 37.647 34.056 5.426 -99.200 -91.000 TYR 24 0.840 34.154 47.102 5.791 -99.200 -91.000 PHE 25 1.000 31.485 42.990 4.051 -99.200 -91.000 TYR 26 0.840 31.191 37.989 7.168 -99.200 -91.000 PHE 33 1.000 39.022 46.930 7.909 -99.200 -91.000 PHE 34 1.000 37.671 51.733 7.989 -99.200 -91.000 TYR 41 0.840 48.689 49.344 10.333 -99.200 -91.000 TYR 46 0.840 44.687 52.472 8.958 -99.200 -91.000 PHE 55 1.000 36.828 35.960 -9.393 -99.200 -91.000 PHE 71 1.000 36.594 62.415 5.173 -99.200 -91.000 PHE 75 1.000 35.538 67.299 2.143 -99.200 -91.000 PHE 86 1.000 27.021 57.787 -5.193 -99.200 -91.000 TYR 90 0.840 30.887 48.159 -6.052 -99.200 -91.000 TYR 100 0.840 21.452 57.586 -20.469 -99.200 -91.000 TYR 105 0.840 27.993 55.744 -10.073 -99.200 -91.000 HIS 113 0.900 29.832 67.686 -11.697 -99.200 -91.000 PHE 121 1.000 23.471 73.040 -7.886 -99.200 -91.000 PHE 122 1.000 13.929 74.465 -13.287 -99.200 -91.000 PHE 132 1.000 9.323 75.901 5.494 -99.200 -91.000 PHE 135 1.000 9.282 67.238 6.975 -99.200 -91.000 TYR 139 0.840 8.264 63.254 7.123 -99.200 -91.000 PHE 143 1.000 6.268 62.279 13.670 -99.200 -91.000 PHE 158 1.000 10.832 57.729 11.941 -99.200 -91.000 PHE 167 1.000 8.950 57.556 -4.191 -99.200 -91.000 PHE 169 1.000 9.405 66.255 1.897 -99.200 -91.000 PHE 174 1.000 12.999 66.532 -4.517 -99.200 -91.000 TYR 175 0.840 10.045 64.580 -9.222 -99.200 -91.000 TRP 195 1.040 18.172 50.551 -9.059 -99.200 -91.000 TRP6 195 1.020 18.388 52.791 -8.321 -99.200 -91.000 PHE 198 1.000 19.393 42.604 -7.930 -99.200 -91.000 HIS 201 0.900 25.861 42.425 -4.819 -99.200 -91.000 HIS 218 0.900 29.899 40.102 1.430 -99.200 -91.000 PHE 220 1.000 31.889 35.245 -9.351 -99.200 -91.000 TYR 231 0.840 16.104 52.050 -13.287 -99.200 -91.000 TYR 235 0.840 12.691 55.853 -17.742 -99.200 -91.000 PHE 237 1.000 6.111 58.618 -9.161 -99.200 -91.000 PHE 238 1.000 11.448 59.140 -9.742 -99.200 -91.000 HIS 261 0.900 17.342 55.730 -17.317 -99.200 -91.000 PHE 265 1.000 22.225 56.901 -8.539 -99.200 -91.000 PHE 269 1.000 22.404 54.616 -4.573 -99.200 -91.000 TRP 272 1.040 12.889 56.552 0.117 -99.200 -91.000 TRP6 272 1.020 13.747 54.343 0.198 -99.200 -91.000 PHE 279 1.000 14.068 62.947 7.984 -99.200 -91.000 HIS 291 0.900 11.681 61.318 29.009 -99.200 -91.000 HIS 294 0.900 13.307 63.720 23.970 -99.200 -91.000 TYR 328 0.840 24.309 72.955 11.362 -99.200 -91.000 PHE 333 1.000 27.371 60.124 18.510 -99.200 -91.000 TYR 341 0.840 36.048 54.261 -1.490 -99.200 -91.000 HIS 353 0.900 44.447 66.119 14.015 -99.200 -91.000 PHE 357 1.000 51.215 59.835 7.333 -99.200 -91.000 TYR 366 0.840 37.367 54.266 3.206 -99.200 -91.000 TYR 368 0.840 33.857 54.459 9.334 -99.200 -91.000 PHE 379 1.000 33.848 68.330 15.977 -99.200 -91.000 PHE 385 1.000 22.937 63.772 19.635 -99.200 -91.000 PHE 390 1.000 28.282 71.342 15.528 -99.200 -91.000 HIS 401 0.900 37.157 71.455 11.900 -99.200 -91.000 TRP 404 1.040 25.581 67.043 6.014 -99.200 -91.000 TRP6 404 1.020 24.291 66.627 4.067 -99.200 -91.000 PHE 425 1.000 14.846 68.475 0.035 -99.200 -91.000 PHE 433 1.000 12.143 63.156 11.704 -99.200 -91.000 PHE 438 1.000 11.599 67.206 20.200 -99.200 -91.000 TYR 441 0.840 4.572 63.138 19.177 -99.200 -91.000 PHE 444 1.000 11.636 61.330 20.550 -99.200 -91.000 PHE 459 1.000 8.888 57.935 17.543 -99.200 -91.000