============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 3 1.000 -0.005 -30.107 -35.436 -99.200 -91.000 PHE 6 1.000 13.885 -30.343 -35.025 -99.200 -91.000 PHE 17 1.000 13.443 -34.579 -22.163 -99.200 -91.000 TYR 43 0.840 -2.113 -12.115 14.425 -99.200 -91.000 PHE 52 1.000 0.771 -10.867 8.908 -99.200 -91.000 TRP 58 1.040 -2.991 -23.586 -0.015 -99.200 -91.000 TRP6 58 1.020 -0.695 -23.852 -0.538 -99.200 -91.000 TRP 66 1.040 3.144 -33.337 -3.565 -99.200 -91.000 TRP6 66 1.020 4.711 -31.715 -2.868 -99.200 -91.000 PHE 70 1.000 1.302 -34.795 -8.106 -99.200 -91.000 TRP 72 1.040 5.873 -37.493 -12.660 -99.200 -91.000 TRP6 72 1.020 6.245 -35.157 -12.684 -99.200 -91.000 PHE 75 1.000 2.681 -32.087 -14.905 -99.200 -91.000 PHE 82 1.000 0.549 -30.241 -26.858 -99.200 -91.000 PHE 85 1.000 11.380 -32.257 -31.341 -99.200 -91.000 HIS 95 0.900 11.942 -29.509 -22.505 -99.200 -91.000 PHE 96 1.000 13.580 -27.640 -29.338 -99.200 -91.000 PHE 100 1.000 9.467 -27.443 -34.836 -99.200 -91.000 HIS 113 0.900 10.190 -20.922 -18.562 -99.200 -91.000 TRP 115 1.040 11.257 -18.855 -9.816 -99.200 -91.000 TRP6 115 1.020 9.882 -18.128 -8.034 -99.200 -91.000 PHE 119 1.000 8.063 -28.365 -20.630 -99.200 -91.000 PHE 122 1.000 4.117 -19.717 -23.030 -99.200 -91.000 TYR 123 0.840 2.971 -29.209 -22.906 -99.200 -91.000 PHE 129 1.000 -1.889 -21.222 -32.102 -99.200 -91.000 TYR 133 0.840 -5.077 -22.932 -37.049 -99.200 -91.000 PHE 140 1.000 0.532 -17.615 -35.913 -99.200 -91.000 HIS 141 0.900 7.288 -23.399 -38.666 -99.200 -91.000 TYR 150 0.840 13.312 -20.968 -15.360 -99.200 -91.000 PHE 152 1.000 11.681 -32.344 -17.834 -99.200 -91.000 PHE 162 1.000 23.777 -18.451 -19.216 -99.200 -91.000 PHE 180 1.000 11.671 -21.608 -36.943 -99.200 -91.000 TYR 184 0.840 13.844 -15.011 -33.328 -99.200 -91.000 PHE 194 1.000 15.495 -6.828 -18.673 -99.200 -91.000 PHE 203 1.000 20.466 -11.481 -29.210 -99.200 -91.000 HIS 210 0.900 1.539 -10.245 -27.015 -99.200 -91.000 PHE 213 1.000 5.947 -8.885 -15.247 -99.200 -91.000 PHE 236 1.000 5.285 -8.244 -7.443 -99.200 -91.000 TYR 241 0.840 10.658 -7.201 -6.612 -99.200 -91.000 TYR 243 0.840 9.097 -13.018 -5.504 -99.200 -91.000 HIS 247 0.900 13.569 -16.017 -5.997 -99.200 -91.000 HIS 256 0.900 22.969 -25.342 -1.024 -99.200 -91.000 TRP 268 1.040 10.502 -18.937 -2.333 -99.200 -91.000 TRP6 268 1.020 11.342 -17.550 -0.608 -99.200 -91.000 TYR 273 0.840 2.415 -21.897 -9.657 -99.200 -91.000 TRP 276 1.040 2.649 -13.574 -7.600 -99.200 -91.000 TRP6 276 1.020 4.704 -14.233 -8.559 -99.200 -91.000 TYR 293 0.840 10.055 -24.351 -11.008 -99.200 -91.000 TRP 294 1.040 11.596 -32.920 -4.957 -99.200 -91.000 TRP6 294 1.020 12.644 -31.903 -3.099 -99.200 -91.000 PHE 299 1.000 14.262 -21.210 -5.516 -99.200 -91.000 HIS 304 0.900 20.201 -18.168 -14.672 -99.200 -91.000 TYR 306 0.840 13.963 -13.904 -9.596 -99.200 -91.000 TRP 309 1.040 13.165 -9.451 -14.375 -99.200 -91.000 TRP6 309 1.020 11.456 -10.254 -12.947 -99.200 -91.000 TYR 314 0.840 12.202 -1.813 -19.012 -99.200 -91.000 TYR 319 0.840 11.376 3.225 -28.017 -99.200 -91.000 HIS 321 0.900 14.659 2.242 -31.319 -99.200 -91.000 PHE 324 1.000 6.329 -3.180 -26.379 -99.200 -91.000 PHE 326 1.000 1.967 -5.083 -21.630 -99.200 -91.000 PHE 328 1.000 -3.641 -3.595 -17.638 -99.200 -91.000 PHE 329 1.000 -4.072 -11.301 -20.015 -99.200 -91.000 TRP 340 1.040 2.998 5.150 -16.352 -99.200 -91.000 TRP6 340 1.020 3.741 4.474 -14.209 -99.200 -91.000 PHE 349 1.000 -2.207 -6.604 -30.650 -99.200 -91.000 PHE 350 1.000 -2.580 -1.722 -23.598 -99.200 -91.000 HIS 353 0.900 -7.233 -9.572 -22.801 -99.200 -91.000 HIS 358 0.900 3.193 -13.283 -13.349 -99.200 -91.000 PHE 359 1.000 1.773 -18.034 -12.286 -99.200 -91.000 PHE 375 1.000 2.983 -7.928 -32.004 -99.200 -91.000 TRP 380 1.040 5.525 -12.728 -40.962 -99.200 -91.000 TRP6 380 1.020 7.615 -13.044 -39.900 -99.200 -91.000