============================================================================= 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. TRP 11 1.040 34.270 12.583 7.342 -99.200 -91.000 TRP6 11 1.020 32.292 13.410 8.379 -99.200 -91.000 PHE 16 1.000 34.729 15.485 12.878 -99.200 -91.000 TRP 19 1.040 42.701 22.904 16.209 -99.200 -91.000 TRP6 19 1.020 43.686 24.550 17.600 -99.200 -91.000 TRP 22 1.040 49.284 22.453 16.730 -99.200 -91.000 TRP6 22 1.020 50.584 22.401 14.762 -99.200 -91.000 PHE 37 1.000 48.811 32.570 35.360 -99.200 -91.000 TRP 40 1.040 47.906 26.465 25.513 -99.200 -91.000 TRP6 40 1.020 49.457 26.072 27.264 -99.200 -91.000 TRP 41 1.040 38.422 29.595 25.674 -99.200 -91.000 TRP6 41 1.020 37.608 31.233 24.150 -99.200 -91.000 TRP 48 1.040 46.861 21.970 30.574 -99.200 -91.000 TRP6 48 1.020 46.022 19.744 30.654 -99.200 -91.000 PHE 61 1.000 39.374 19.175 27.647 -99.200 -91.000 TRP 62 1.040 30.847 19.968 27.635 -99.200 -91.000 TRP6 62 1.020 29.857 21.139 25.825 -99.200 -91.000 HIS 79 0.900 17.308 22.803 30.125 -99.200 -91.000 PHE 99 1.000 34.371 19.013 20.423 -99.200 -91.000 PHE 104 1.000 38.943 9.491 25.409 -99.200 -91.000 HIS 116 0.900 28.804 25.752 36.354 -99.200 -91.000 HIS 118 0.900 24.213 25.056 35.117 -99.200 -91.000 HIS 121 0.900 30.590 25.610 32.728 -99.200 -91.000 HIS 137 0.900 49.616 12.089 39.511 -99.200 -91.000 PHE 140 1.000 38.817 12.921 37.982 -99.200 -91.000 TRP 150 1.040 34.065 14.402 37.907 -99.200 -91.000 TRP6 150 1.020 34.872 16.279 39.103 -99.200 -91.000 TRP 153 1.040 29.213 10.580 34.786 -99.200 -91.000 TRP6 153 1.020 30.227 12.699 34.487 -99.200 -91.000 PHE 182 1.000 29.322 35.873 43.200 -99.200 -91.000 TYR 197 0.840 5.901 27.268 41.167 -99.200 -91.000 TYR 212 0.840 37.372 25.743 41.358 -99.200 -91.000 TYR 222 0.840 36.766 35.360 40.657 -99.200 -91.000 HIS 223 0.900 36.816 28.768 35.077 -99.200 -91.000 HIS 228 0.900 23.144 34.293 35.729 -99.200 -91.000 TYR 229 0.840 28.169 42.807 38.473 -99.200 -91.000 TYR 232 0.840 30.317 38.122 48.834 -99.200 -91.000 TYR 233 0.840 31.675 38.579 39.725 -99.200 -91.000 HIS 236 0.900 34.415 36.124 45.584 -99.200 -91.000 TYR 240 0.840 40.940 35.954 48.639 -99.200 -91.000 TYR 249 0.840 30.137 39.321 25.730 -99.200 -91.000 PHE 280 1.000 35.909 31.546 31.049 -99.200 -91.000 HIS 281 0.900 29.675 29.404 28.900 -99.200 -91.000 HIS 282 0.900 34.069 35.137 24.001 -99.200 -91.000 TRP 285 1.040 25.855 26.902 24.454 -99.200 -91.000 TRP6 285 1.020 26.017 24.638 23.753 -99.200 -91.000 PHE 288 1.000 22.890 31.902 25.275 -99.200 -91.000 TRP 299 1.040 39.081 49.056 29.085 -99.200 -91.000 TRP6 299 1.020 40.895 49.554 27.641 -99.200 -91.000 TYR 308 0.840 36.123 50.730 33.798 -99.200 -91.000 PHE 310 1.000 38.628 46.885 33.938 -99.200 -91.000 PHE 313 1.000 44.375 37.830 25.431 -99.200 -91.000 PHE 314 1.000 38.246 42.095 23.595 -99.200 -91.000 TRP 315 1.040 43.135 33.130 24.743 -99.200 -91.000 TRP6 315 1.020 42.805 32.037 26.825 -99.200 -91.000 TYR 321 0.840 46.955 36.421 28.939 -99.200 -91.000 TYR 323 0.840 49.408 38.594 34.614 -99.200 -91.000 HIS 331 0.900 41.587 43.120 19.618 -99.200 -91.000 TYR 332 0.840 46.073 33.702 20.770 -99.200 -91.000 HIS 334 0.900 44.164 30.520 16.701 -99.200 -91.000 PHE 335 1.000 54.062 30.328 14.114 -99.200 -91.000 PHE 338 1.000 53.099 29.894 5.357 -99.200 -91.000 PHE 342 1.000 59.922 34.986 -0.345 -99.200 -91.000 TYR 350 0.840 55.734 36.659 -13.881 -99.200 -91.000 PHE 353 1.000 52.360 33.103 -10.385 -99.200 -91.000