============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 1 1.000 19.449 51.340 68.417 -99.200 -91.000 PHE 9 1.000 26.925 64.275 60.792 -99.200 -91.000 TRP 14 1.040 33.785 61.504 66.512 -99.200 -91.000 TRP6 14 1.020 33.739 62.319 68.704 -99.200 -91.000 TYR 20 0.840 31.233 61.010 50.656 -99.200 -91.000 TRP 24 1.040 23.647 67.731 58.471 -99.200 -91.000 TRP6 24 1.020 21.865 68.543 59.777 -99.200 -91.000 TYR 32 0.840 12.623 70.388 51.119 -99.200 -91.000 PHE 36 1.000 6.881 68.489 56.832 -99.200 -91.000 PHE 45 1.000 5.474 70.952 64.624 -99.200 -91.000 PHE 46 1.000 4.264 71.914 69.399 -99.200 -91.000 PHE 66 1.000 16.557 65.749 48.005 -99.200 -91.000 PHE 74 1.000 8.610 66.656 62.122 -99.200 -91.000 PHE 98 1.000 6.091 78.699 74.237 -99.200 -91.000 TYR 123 0.840 6.669 63.757 72.834 -99.200 -91.000 PHE 125 1.000 14.160 60.411 75.806 -99.200 -91.000 PHE 144 1.000 15.770 68.802 66.777 -99.200 -91.000 TRP 149 1.040 19.437 84.205 73.813 -99.200 -91.000 TRP6 149 1.020 18.235 85.779 75.084 -99.200 -91.000 TYR 154 0.840 11.129 80.399 69.635 -99.200 -91.000 TRP 170 1.040 11.974 88.339 81.751 -99.200 -91.000 TRP6 170 1.020 11.870 86.486 83.219 -99.200 -91.000 TYR 172 0.840 20.914 94.912 78.730 -99.200 -91.000 HIS 179 0.900 22.947 84.757 85.198 -99.200 -91.000 TYR 192 0.840 14.813 66.370 74.634 -99.200 -91.000 PHE 207 1.000 19.117 73.115 65.203 -99.200 -91.000 HIS 210 0.900 15.347 83.402 68.080 -99.200 -91.000 HIS 213 0.900 17.376 88.419 67.695 -99.200 -91.000 PHE 219 1.000 26.888 83.705 72.594 -99.200 -91.000 PHE 222 1.000 22.323 87.490 81.550 -99.200 -91.000 TYR 226 0.840 23.194 79.695 81.983 -99.200 -91.000 PHE 251 1.000 22.985 77.396 62.685 -99.200 -91.000 HIS 256 0.900 29.009 89.069 63.915 -99.200 -91.000 PHE 257 1.000 27.783 87.773 68.958 -99.200 -91.000 TYR 267 0.840 28.453 72.471 72.207 -99.200 -91.000 TRP 274 1.040 23.174 84.058 54.471 -99.200 -91.000 TRP6 274 1.020 21.408 83.564 55.918 -99.200 -91.000 TYR 301 0.840 14.183 81.076 46.913 -99.200 -91.000 PHE 318 1.000 32.992 76.351 54.992 -99.200 -91.000 HIS 321 0.900 42.718 68.411 55.137 -99.200 -91.000 TYR 323 0.840 32.596 72.324 54.385 -99.200 -91.000 HIS 329 0.900 17.828 79.791 60.015 -99.200 -91.000 TYR 332 0.840 14.542 80.635 53.743 -99.200 -91.000 HIS 339 0.900 16.371 74.822 41.512 -99.200 -91.000 PHE 343 1.000 23.842 72.191 49.585 -99.200 -91.000 HIS 348 0.900 27.189 63.401 48.166 -99.200 -91.000 HIS 350 0.900 34.879 71.595 43.760 -99.200 -91.000