============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 5 1.000 10.706 66.283 21.059 -99.200 -91.000 PHE 7 1.000 13.705 71.569 20.393 -99.200 -91.000 HIS 8 0.900 21.685 70.510 24.561 -99.200 -91.000 TYR 10 0.840 26.810 72.741 26.733 -99.200 -91.000 PHE 13 1.000 34.866 81.599 27.457 -99.200 -91.000 HIS 16 0.900 39.750 68.683 22.696 -99.200 -91.000 PHE 25 1.000 22.182 74.130 29.165 -99.200 -91.000 PHE 34 1.000 9.095 69.323 17.754 -99.200 -91.000 PHE 43 1.000 22.537 77.182 33.260 -99.200 -91.000 TYR 44 0.840 26.289 84.427 30.441 -99.200 -91.000 TYR 51 0.840 40.077 77.774 28.413 -99.200 -91.000 PHE 78 1.000 27.707 75.906 32.344 -99.200 -91.000 HIS 83 0.900 22.659 64.959 36.915 -99.200 -91.000 PHE 86 1.000 21.276 68.262 29.142 -99.200 -91.000 TYR 96 0.840 21.399 72.371 12.828 -99.200 -91.000 PHE 101 1.000 30.983 72.250 20.455 -99.200 -91.000 PHE 110 1.000 26.202 66.155 32.929 -99.200 -91.000 TYR 111 0.840 36.757 62.786 32.827 -99.200 -91.000 PHE 114 1.000 35.021 64.083 41.254 -99.200 -91.000 TYR 115 0.840 26.584 66.382 38.536 -99.200 -91.000 TYR 118 0.840 29.784 57.698 29.048 -99.200 -91.000 TRP 120 1.040 23.945 62.869 30.023 -99.200 -91.000 TRP6 120 1.020 23.203 63.656 27.916 -99.200 -91.000 TRP 122 1.040 21.534 55.144 29.826 -99.200 -91.000 TRP6 122 1.020 20.654 53.628 31.411 -99.200 -91.000 HIS 124 0.900 15.290 58.563 36.109 -99.200 -91.000 TRP 129 1.040 16.168 63.003 16.385 -99.200 -91.000 TRP6 129 1.020 14.116 63.996 15.742 -99.200 -91.000 TYR 139 0.840 20.951 68.554 -0.472 -99.200 -91.000 TRP 148 1.040 16.801 71.405 0.550 -99.200 -91.000 TRP6 148 1.020 17.113 70.805 2.808 -99.200 -91.000 PHE 158 1.000 22.959 69.940 4.616 -99.200 -91.000 HIS 162 0.900 25.243 79.698 5.541 -99.200 -91.000 HIS 171 0.900 19.520 81.666 13.896 -99.200 -91.000 TYR 178 0.840 13.106 81.145 21.917 -99.200 -91.000 PHE 195 1.000 10.294 65.959 13.144 -99.200 -91.000 TYR 197 0.840 12.917 55.512 9.110 -99.200 -91.000 PHE 199 1.000 10.552 61.376 18.644 -99.200 -91.000 HIS 201 0.900 13.515 53.412 12.481 -99.200 -91.000 HIS 205 0.900 17.362 47.799 22.227 -99.200 -91.000 HIS 221 0.900 25.379 56.171 8.078 -99.200 -91.000 PHE 226 1.000 28.771 57.782 3.870 -99.200 -91.000 TRP 229 1.040 31.878 64.794 -1.880 -99.200 -91.000 TRP6 229 1.020 31.645 62.835 -3.179 -99.200 -91.000 TRP 235 1.040 21.581 52.689 -1.490 -99.200 -91.000 TRP6 235 1.020 21.448 53.422 -3.732 -99.200 -91.000 TRP 241 1.040 26.795 43.902 15.003 -99.200 -91.000 TRP6 241 1.020 25.805 45.895 15.846 -99.200 -91.000 HIS 242 0.900 35.230 48.299 17.503 -99.200 -91.000 HIS 278 0.900 30.623 54.899 16.685 -99.200 -91.000 HIS 305 0.900 31.594 51.408 -7.786 -99.200 -91.000 PHE 327 1.000 37.308 49.424 12.412 -99.200 -91.000 TYR 338 0.840 34.893 59.463 25.094 -99.200 -91.000 PHE 341 1.000 32.249 52.640 29.484 -99.200 -91.000 PHE 342 1.000 35.989 57.286 36.222 -99.200 -91.000 PHE 368 1.000 38.099 59.034 45.152 -99.200 -91.000 PHE 378 1.000 45.373 70.178 42.999 -99.200 -91.000 TYR 380 0.840 34.275 69.009 42.176 -99.200 -91.000 PHE 385 1.000 33.579 73.590 45.177 -99.200 -91.000 TYR 391 0.840 52.681 77.438 51.291 -99.200 -91.000 TRP 397 1.040 45.191 76.568 40.663 -99.200 -91.000 TRP6 397 1.020 44.140 75.051 39.156 -99.200 -91.000 HIS 400 0.900 46.661 72.751 36.249 -99.200 -91.000 PHE 405 1.000 47.877 80.166 31.953 -99.200 -91.000 PHE 409 1.000 48.426 79.045 25.937 -99.200 -91.000 TYR 413 0.840 45.503 83.949 24.379 -99.200 -91.000 TYR 424 0.840 38.774 89.192 11.863 -99.200 -91.000 TRP 438 1.040 47.235 92.761 25.680 -99.200 -91.000 TRP6 438 1.020 48.819 91.979 24.100 -99.200 -91.000 TYR 440 0.840 40.303 86.040 31.604 -99.200 -91.000