============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. TYR 10 0.840 47.878 48.582 0.197 -99.200 -91.000 TRP 22 1.040 36.466 36.402 5.325 -99.200 -91.000 TRP6 22 1.020 37.541 34.297 5.555 -99.200 -91.000 TYR 24 0.840 34.120 47.411 5.927 -99.200 -91.000 PHE 25 1.000 31.504 43.355 4.163 -99.200 -91.000 TYR 26 0.840 31.170 38.284 7.266 -99.200 -91.000 PHE 33 1.000 39.037 47.240 8.046 -99.200 -91.000 PHE 34 1.000 37.720 52.043 8.110 -99.200 -91.000 TYR 41 0.840 48.739 49.605 10.412 -99.200 -91.000 TYR 46 0.840 44.744 52.774 9.074 -99.200 -91.000 PHE 55 1.000 36.817 36.181 -9.286 -99.200 -91.000 PHE 71 1.000 36.598 62.782 5.248 -99.200 -91.000 PHE 75 1.000 35.522 67.677 2.191 -99.200 -91.000 TYR 90 0.840 30.892 48.417 -6.008 -99.200 -91.000 TYR 100 0.840 21.461 57.980 -20.491 -99.200 -91.000 TYR 105 0.840 27.962 56.103 -10.044 -99.200 -91.000 HIS 113 0.900 29.865 68.107 -11.666 -99.200 -91.000 PHE 121 1.000 23.470 73.499 -7.856 -99.200 -91.000 PHE 122 1.000 13.933 74.990 -13.339 -99.200 -91.000 PHE 132 1.000 9.142 76.297 5.449 -99.200 -91.000 PHE 135 1.000 9.130 67.595 6.945 -99.200 -91.000 TYR 139 0.840 8.093 63.563 7.080 -99.200 -91.000 PHE 143 1.000 6.106 62.580 13.650 -99.200 -91.000 PHE 158 1.000 10.620 58.018 11.912 -99.200 -91.000 PHE 167 1.000 8.871 57.884 -4.262 -99.200 -91.000 PHE 169 1.000 9.299 66.635 1.890 -99.200 -91.000 PHE 174 1.000 12.925 66.973 -4.510 -99.200 -91.000 TYR 175 0.840 10.033 64.944 -9.234 -99.200 -91.000 TRP 195 1.040 18.121 50.884 -9.043 -99.200 -91.000 TRP6 195 1.020 18.398 53.104 -8.253 -99.200 -91.000 PHE 198 1.000 19.318 42.927 -7.991 -99.200 -91.000 HIS 201 0.900 25.855 42.714 -4.767 -99.200 -91.000 HIS 218 0.900 29.878 40.422 1.500 -99.200 -91.000 PHE 220 1.000 31.809 35.441 -9.233 -99.200 -91.000 TYR 231 0.840 16.076 52.331 -13.342 -99.200 -91.000 TYR 235 0.840 12.735 56.266 -17.794 -99.200 -91.000 PHE 237 1.000 6.069 58.986 -9.214 -99.200 -91.000 PHE 238 1.000 11.442 59.551 -9.789 -99.200 -91.000 HIS 261 0.900 17.351 56.106 -17.334 -99.200 -91.000 PHE 265 1.000 22.257 57.369 -8.463 -99.200 -91.000 PHE 269 1.000 22.757 55.450 -4.525 -99.200 -91.000 TRP 272 1.040 12.754 56.853 0.075 -99.200 -91.000 TRP6 272 1.020 13.656 54.656 0.160 -99.200 -91.000 PHE 279 1.000 13.893 63.253 7.990 -99.200 -91.000 HIS 291 0.900 11.471 61.721 29.019 -99.200 -91.000 HIS 294 0.900 13.165 64.102 24.001 -99.200 -91.000 TYR 328 0.840 24.225 73.380 11.395 -99.200 -91.000 PHE 333 1.000 27.305 60.485 18.508 -99.200 -91.000 TYR 341 0.840 36.086 54.517 -1.408 -99.200 -91.000 HIS 353 0.900 44.472 66.467 14.082 -99.200 -91.000 PHE 357 1.000 51.280 60.153 7.332 -99.200 -91.000 TYR 366 0.840 37.388 54.565 3.328 -99.200 -91.000 TYR 368 0.840 33.892 54.856 9.467 -99.200 -91.000 PHE 379 1.000 33.755 68.743 16.045 -99.200 -91.000 PHE 385 1.000 22.807 64.146 19.652 -99.200 -91.000 PHE 390 1.000 28.259 71.845 15.600 -99.200 -91.000 HIS 401 0.900 37.185 71.923 11.896 -99.200 -91.000 TRP 404 1.040 25.556 67.466 6.045 -99.200 -91.000 TRP6 404 1.020 24.248 67.070 4.106 -99.200 -91.000 PHE 425 1.000 14.747 68.933 0.026 -99.200 -91.000 PHE 433 1.000 11.953 63.531 11.701 -99.200 -91.000 PHE 438 1.000 11.391 67.635 20.280 -99.200 -91.000 TYR 441 0.840 4.287 63.551 19.124 -99.200 -91.000 PHE 444 1.000 11.512 61.720 20.507 -99.200 -91.000 PHE 459 1.000 8.723 58.247 17.530 -99.200 -91.000