============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TRP 15 1.040 -30.121 95.365 15.323 -99.200 -91.000 TRP6 15 1.020 -29.850 96.847 17.155 -99.200 -91.000 TYR 18 0.840 -18.216 97.339 19.047 -99.200 -91.000 PHE 33 1.000 -10.447 84.478 35.062 -99.200 -91.000 PHE 39 1.000 -21.883 93.744 33.008 -99.200 -91.000 HIS 44 0.900 -13.938 109.599 29.075 -99.200 -91.000 PHE 50 1.000 -17.162 96.302 33.405 -99.200 -91.000 PHE 51 1.000 -14.632 88.143 32.770 -99.200 -91.000 HIS 62 0.900 -9.553 73.920 41.594 -99.200 -91.000 TYR 73 0.840 -15.011 79.250 46.556 -99.200 -91.000 TYR 88 0.840 -2.190 83.884 31.970 -99.200 -91.000 PHE 92 1.000 -11.482 91.771 42.564 -99.200 -91.000 TRP 97 1.040 -23.574 85.976 45.553 -99.200 -91.000 TRP6 97 1.020 -25.711 87.006 45.600 -99.200 -91.000 HIS 103 0.900 -16.221 106.226 32.495 -99.200 -91.000 TRP 108 1.040 -14.651 102.043 33.917 -99.200 -91.000 TRP6 108 1.020 -16.459 101.285 32.587 -99.200 -91.000 TYR 126 0.840 -16.865 107.656 40.275 -99.200 -91.000 TRP 137 1.040 -35.843 95.738 49.891 -99.200 -91.000 TRP6 137 1.020 -34.408 95.937 48.029 -99.200 -91.000 PHE 157 1.000 -30.555 107.825 37.201 -99.200 -91.000 TYR 171 0.840 -40.383 93.668 41.538 -99.200 -91.000 TYR 192 0.840 -46.247 95.962 36.348 -99.200 -91.000 HIS 193 0.900 -40.376 88.016 39.558 -99.200 -91.000 TYR 194 0.840 -40.466 95.752 36.766 -99.200 -91.000 TYR 200 0.840 -32.974 101.985 26.080 -99.200 -91.000 TRP 214 1.040 -45.527 85.205 40.007 -99.200 -91.000 TRP6 214 1.020 -46.387 87.181 40.968 -99.200 -91.000 HIS 215 0.900 -47.646 86.908 37.419 -99.200 -91.000 TRP 221 1.040 -42.624 98.784 29.421 -99.200 -91.000 TRP6 221 1.020 -43.285 100.880 30.288 -99.200 -91.000 PHE 224 1.000 -35.112 104.730 36.106 -99.200 -91.000 TYR 230 0.840 -42.380 104.183 39.973 -99.200 -91.000 TYR 234 0.840 -45.284 92.694 32.602 -99.200 -91.000 PHE 240 1.000 -46.799 86.390 23.198 -99.200 -91.000 PHE 267 1.000 -31.140 93.302 23.418 -99.200 -91.000 PHE 269 1.000 -31.310 99.038 22.526 -99.200 -91.000 TYR 271 0.840 -35.088 103.178 17.936 -99.200 -91.000 TRP 276 1.040 -34.829 98.019 15.936 -99.200 -91.000 TRP6 276 1.020 -34.432 96.346 14.318 -99.200 -91.000 PHE 289 1.000 -30.670 87.359 20.975 -99.200 -91.000 TRP 293 1.040 -39.200 98.279 12.941 -99.200 -91.000 TRP6 293 1.020 -39.203 99.717 14.814 -99.200 -91.000 TRP 298 1.040 -43.126 100.706 24.909 -99.200 -91.000 TRP6 298 1.020 -41.132 99.607 25.554 -99.200 -91.000 PHE 305 1.000 -41.943 89.467 12.493 -99.200 -91.000 TRP 317 1.040 -26.252 74.579 22.894 -99.200 -91.000 TRP6 317 1.020 -28.421 73.873 23.520 -99.200 -91.000 TYR 320 0.840 -28.903 85.272 31.861 -99.200 -91.000 PHE 324 1.000 -22.515 97.292 23.759 -99.200 -91.000 HIS 327 0.900 -23.769 107.689 27.314 -99.200 -91.000 PHE 340 1.000 -27.929 92.599 19.528 -99.200 -91.000 TRP 341 1.040 -24.498 92.312 26.810 -99.200 -91.000 TRP6 341 1.020 -25.202 90.401 28.021 -99.200 -91.000 TRP 355 1.040 -16.423 72.852 31.077 -99.200 -91.000 TRP6 355 1.020 -17.270 74.031 29.210 -99.200 -91.000 PHE 363 1.000 -24.507 90.923 15.883 -99.200 -91.000 TRP 373 1.040 -23.733 83.976 7.857 -99.200 -91.000 TRP6 373 1.020 -21.409 83.921 8.275 -99.200 -91.000 TRP 375 1.040 -21.312 86.539 12.781 -99.200 -91.000 TRP6 375 1.020 -23.178 87.725 11.949 -99.200 -91.000 PHE 383 1.000 -13.295 72.738 25.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================