============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. PHE 3 1.000 -11.917 18.333 42.843 -99.200 -91.000 TRP 9 1.040 -0.238 4.113 34.251 -99.200 -91.000 TRP6 9 1.020 -0.930 4.762 32.085 -99.200 -91.000 HIS 20 0.900 -3.635 18.378 45.890 -99.200 -91.000 HIS 32 0.900 10.794 26.129 34.373 -99.200 -91.000 PHE 50 1.000 -2.018 30.582 68.823 -99.200 -91.000 PHE 56 1.000 -0.974 18.526 67.153 -99.200 -91.000 TYR 60 0.840 -6.561 15.999 70.245 -99.200 -91.000 TYR 61 0.840 -9.425 20.152 71.109 -99.200 -91.000 PHE 67 1.000 -12.897 23.424 63.704 -99.200 -91.000 HIS 72 0.900 -10.715 23.739 68.306 -99.200 -91.000 TYR 89 0.840 2.337 23.943 71.908 -99.200 -91.000 TYR 98 0.840 -4.251 13.873 65.779 -99.200 -91.000 HIS 102 0.900 -3.125 11.647 62.787 -99.200 -91.000 TRP 104 1.040 4.146 4.444 60.732 -99.200 -91.000 TRP6 104 1.020 3.442 2.681 62.157 -99.200 -91.000 TRP 116 1.040 -2.748 5.186 60.137 -99.200 -91.000 TRP6 116 1.020 -3.669 6.756 61.660 -99.200 -91.000 PHE 122 1.000 6.437 2.122 75.442 -99.200 -91.000 HIS 131 0.900 23.969 6.600 84.072 -99.200 -91.000 PHE 134 1.000 21.241 1.235 79.451 -99.200 -91.000 TYR 136 0.840 11.428 7.004 80.008 -99.200 -91.000 HIS 140 0.900 11.107 1.764 71.486 -99.200 -91.000 TYR 143 0.840 5.034 -2.603 74.187 -99.200 -91.000 PHE 157 1.000 14.363 9.342 75.349 -99.200 -91.000 HIS 165 0.900 20.047 24.017 77.728 -99.200 -91.000 PHE 167 1.000 16.639 15.359 77.179 -99.200 -91.000 TRP 170 1.040 25.269 11.967 70.119 -99.200 -91.000 TRP6 170 1.020 27.413 12.904 69.810 -99.200 -91.000 TYR 177 0.840 24.738 -7.043 63.702 -99.200 -91.000 TYR 180 0.840 35.110 -3.039 64.705 -99.200 -91.000 PHE 196 1.000 27.236 5.311 67.061 -99.200 -91.000 TRP 205 1.040 31.903 -0.656 72.548 -99.200 -91.000 TRP6 205 1.020 31.945 -1.330 70.286 -99.200 -91.000 PHE 212 1.000 27.251 -10.572 60.946 -99.200 -91.000 PHE 229 1.000 24.232 5.123 79.438 -99.200 -91.000 HIS 243 0.900 18.231 -21.478 50.281 -99.200 -91.000 PHE 246 1.000 20.589 -23.394 47.439 -99.200 -91.000 TRP 248 1.040 25.600 -24.229 49.731 -99.200 -91.000 TRP6 248 1.020 25.319 -21.907 49.312 -99.200 -91.000 PHE 249 1.000 22.439 -18.038 52.720 -99.200 -91.000 TRP 256 1.040 20.012 -7.236 60.088 -99.200 -91.000 TRP6 256 1.020 22.109 -6.455 59.320 -99.200 -91.000 TYR 257 0.840 19.758 -4.931 63.544 -99.200 -91.000 PHE 274 1.000 7.999 16.429 71.148 -99.200 -91.000 PHE 279 1.000 10.889 5.952 63.260 -99.200 -91.000 TRP 282 1.040 6.253 -5.895 61.000 -99.200 -91.000 TRP6 282 1.020 4.565 -5.141 62.476 -99.200 -91.000 TYR 283 0.840 15.223 -5.231 59.771 -99.200 -91.000 TYR 293 0.840 22.542 -10.438 55.381 -99.200 -91.000 TYR 299 0.840 27.537 -6.923 57.452 -99.200 -91.000 TRP 320 1.040 27.196 -13.315 37.895 -99.200 -91.000 TRP6 320 1.020 27.950 -12.464 39.966 -99.200 -91.000 TYR 334 0.840 13.897 -22.204 56.377 -99.200 -91.000 PHE 336 1.000 14.539 -11.780 60.762 -99.200 -91.000 HIS 346 0.900 10.001 -8.987 47.712 -99.200 -91.000 HIS 347 0.900 6.387 -10.831 45.758 -99.200 -91.000 PHE 353 1.000 1.834 2.539 50.439 -99.200 -91.000 HIS 356 0.900 -2.358 3.232 54.838 -99.200 -91.000 TYR 361 0.840 -5.184 8.787 46.793 -99.200 -91.000 TRP 371 1.040 6.590 4.545 41.697 -99.200 -91.000 TRP6 371 1.020 8.556 3.636 40.726 -99.200 -91.000 TRP 373 1.040 13.491 6.575 49.970 -99.200 -91.000 TRP6 373 1.020 14.324 5.899 52.070 -99.200 -91.000 PHE 386 1.000 7.864 -0.695 37.681 -99.200 -91.000 HIS 387 0.900 2.965 -2.641 37.196 -99.200 -91.000 TYR 393 0.840 0.225 15.163 49.423 -99.200 -91.000 PHE 399 1.000 8.298 10.000 62.971 -99.200 -91.000 TYR 401 0.840 16.129 11.924 55.985 -99.200 -91.000 TRP 406 1.040 29.246 12.551 63.596 -99.200 -91.000 TRP6 406 1.020 27.714 10.774 63.896 -99.200 -91.000 HIS 409 0.900 27.626 17.829 72.267 -99.200 -91.000 TRP 411 1.040 32.390 17.074 71.451 -99.200 -91.000 TRP6 411 1.020 32.009 15.025 72.563 -99.200 -91.000