============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 11 1.000 62.894 -19.114 5.596 -99.200 -91.000 PHE 14 1.000 54.457 -31.322 12.156 -99.200 -91.000 HIS 15 0.900 59.003 -31.011 18.146 -99.200 -91.000 TYR 21 0.840 52.378 -29.556 25.105 -99.200 -91.000 PHE 27 1.000 45.099 -35.316 26.100 -99.200 -91.000 TYR 30 0.840 50.116 -30.354 14.543 -99.200 -91.000 TYR 34 0.840 54.284 -19.602 6.336 -99.200 -91.000 TRP 47 1.040 64.218 -12.465 9.282 -99.200 -91.000 TRP6 47 1.020 64.270 -14.710 8.478 -99.200 -91.000 TRP 53 1.040 45.682 -27.445 8.637 -99.200 -91.000 TRP6 53 1.020 44.844 -27.639 6.438 -99.200 -91.000 HIS 58 0.900 54.178 -22.682 1.648 -99.200 -91.000 PHE 61 1.000 52.394 -15.257 4.486 -99.200 -91.000 PHE 68 1.000 48.832 -6.051 -2.164 -99.200 -91.000 TRP 87 1.040 42.892 -9.990 -0.548 -99.200 -91.000 TRP6 87 1.020 44.821 -8.934 -1.437 -99.200 -91.000 HIS 88 0.900 45.483 -16.154 6.259 -99.200 -91.000 TRP 115 1.040 56.676 0.704 17.530 -99.200 -91.000 TRP6 115 1.020 56.474 -1.433 18.589 -99.200 -91.000 TYR 119 0.840 55.971 5.024 28.948 -99.200 -91.000 TYR 126 0.840 50.606 -15.588 32.125 -99.200 -91.000 PHE 129 1.000 53.425 -24.779 34.207 -99.200 -91.000 TYR 132 0.840 42.778 -30.634 31.575 -99.200 -91.000 TRP 138 1.040 44.895 -35.770 34.902 -99.200 -91.000 TRP6 138 1.020 44.510 -33.484 35.454 -99.200 -91.000 PHE 154 1.000 58.942 -18.960 34.319 -99.200 -91.000 PHE 166 1.000 33.840 -27.086 41.210 -99.200 -91.000 HIS 172 0.900 45.785 -29.570 37.655 -99.200 -91.000 HIS 178 0.900 50.576 -29.982 50.405 -99.200 -91.000 TYR 194 0.840 34.138 -24.108 33.882 -99.200 -91.000 PHE 200 1.000 28.666 -17.741 42.139 -99.200 -91.000 TRP 202 1.040 36.042 -23.451 38.946 -99.200 -91.000 TRP6 202 1.020 37.976 -24.626 39.666 -99.200 -91.000 TYR 205 0.840 37.000 -25.289 46.218 -99.200 -91.000 PHE 206 1.000 37.840 -18.380 41.403 -99.200 -91.000 TRP 209 1.040 42.420 -21.589 46.898 -99.200 -91.000 TRP6 209 1.020 41.502 -22.433 44.889 -99.200 -91.000 TRP 214 1.040 43.985 -13.867 34.142 -99.200 -91.000 TRP6 214 1.020 46.080 -12.735 34.150 -99.200 -91.000 PHE 221 1.000 35.408 -13.451 25.523 -99.200 -91.000 TYR 227 0.840 33.381 -13.514 29.293 -99.200 -91.000 TYR 250 0.840 40.620 -7.004 22.586 -99.200 -91.000 HIS 268 0.900 45.144 -15.821 18.025 -99.200 -91.000 PHE 275 1.000 49.922 -7.025 20.997 -99.200 -91.000 TYR 284 0.840 44.246 6.153 25.194 -99.200 -91.000 PHE 285 1.000 36.759 1.418 26.567 -99.200 -91.000 HIS 292 0.900 46.326 -16.302 24.919 -99.200 -91.000 TYR 294 0.840 49.779 -23.283 22.764 -99.200 -91.000 TYR 302 0.840 58.220 -7.229 16.048 -99.200 -91.000 PHE 305 1.000 61.530 -5.508 20.650 -99.200 -91.000 TRP 313 1.040 48.704 -2.276 36.069 -99.200 -91.000 TRP6 313 1.020 47.353 -2.287 38.005 -99.200 -91.000 HIS 320 0.900 55.429 0.252 37.630 -99.200 -91.000 TRP 326 1.040 58.898 -17.779 28.227 -99.200 -91.000 TRP6 326 1.020 59.612 -15.835 27.064 -99.200 -91.000 PHE 333 1.000 58.852 -24.796 15.764 -99.200 -91.000 HIS 347 0.900 66.640 -8.255 32.681 -99.200 -91.000 TYR 366 0.840 62.906 -28.441 15.302 -99.200 -91.000 TRP 368 1.040 54.595 -28.972 6.890 -99.200 -91.000 TRP6 368 1.020 53.229 -27.892 5.255 -99.200 -91.000 TYR 373 0.840 49.424 -35.296 13.810 -99.200 -91.000