============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 -1.201 32.914 32.646 -99.200 -91.000 HIS 28 0.900 2.517 51.813 35.771 -99.200 -91.000 TRP 38 1.040 22.860 45.093 42.752 -99.200 -91.000 TRP6 38 1.020 24.011 43.033 42.975 -99.200 -91.000 TYR 43 0.840 36.197 37.433 33.245 -99.200 -91.000 PHE 48 1.000 26.603 36.896 19.662 -99.200 -91.000 HIS 51 0.900 22.219 39.778 25.067 -99.200 -91.000 TYR 52 0.840 23.948 29.741 24.315 -99.200 -91.000 HIS 62 0.900 30.309 25.167 33.929 -99.200 -91.000 HIS 63 0.900 27.657 30.249 27.545 -99.200 -91.000 HIS 67 0.900 36.308 38.177 23.960 -99.200 -91.000 PHE 78 1.000 30.780 32.746 17.733 -99.200 -91.000 TRP 79 1.040 34.307 37.859 12.992 -99.200 -91.000 TRP6 79 1.020 36.028 36.469 12.199 -99.200 -91.000 TRP 91 1.040 31.341 28.096 16.578 -99.200 -91.000 TRP6 91 1.020 33.481 28.569 17.432 -99.200 -91.000 TRP 92 1.040 25.828 28.942 19.056 -99.200 -91.000 TRP6 92 1.020 25.650 31.092 20.014 -99.200 -91.000 TRP 98 1.040 16.316 29.009 21.024 -99.200 -91.000 TRP6 98 1.020 17.580 30.814 21.858 -99.200 -91.000 HIS 107 0.900 4.957 25.668 17.570 -99.200 -91.000 TRP 111 1.040 14.283 41.800 16.342 -99.200 -91.000 TRP6 111 1.020 13.034 42.146 14.375 -99.200 -91.000 TRP 113 1.040 18.844 35.755 23.763 -99.200 -91.000 TRP6 113 1.020 17.679 37.263 25.145 -99.200 -91.000 TRP 128 1.040 14.981 30.904 12.758 -99.200 -91.000 TRP6 128 1.020 16.704 31.338 11.208 -99.200 -91.000 HIS 130 0.900 20.603 34.556 8.887 -99.200 -91.000 TYR 131 0.840 21.918 42.593 15.311 -99.200 -91.000 TRP 147 1.040 6.862 36.744 15.566 -99.200 -91.000 TRP6 147 1.020 9.068 37.472 15.943 -99.200 -91.000 TYR 162 0.840 20.091 42.822 21.167 -99.200 -91.000 PHE 163 1.000 13.923 47.333 22.141 -99.200 -91.000 HIS 165 0.900 18.041 50.684 18.930 -99.200 -91.000 HIS 171 0.900 30.412 49.585 23.391 -99.200 -91.000 HIS 173 0.900 28.222 59.939 21.365 -99.200 -91.000 TYR 180 0.840 23.667 54.411 28.791 -99.200 -91.000 HIS 215 0.900 27.036 44.782 28.586 -99.200 -91.000 HIS 224 0.900 41.057 56.997 31.099 -99.200 -91.000 PHE 248 1.000 48.222 39.475 24.658 -99.200 -91.000 HIS 266 0.900 51.947 43.778 33.473 -99.200 -91.000 HIS 268 0.900 46.579 52.681 33.797 -99.200 -91.000 TYR 269 0.840 48.383 45.344 31.153 -99.200 -91.000 TRP 272 1.040 45.232 36.446 37.269 -99.200 -91.000 TRP6 272 1.020 43.973 38.375 36.738 -99.200 -91.000 TRP 281 1.040 36.510 37.716 37.526 -99.200 -91.000 TRP6 281 1.020 38.576 38.484 36.668 -99.200 -91.000 TYR 283 0.840 36.548 33.191 30.738 -99.200 -91.000 HIS 286 0.900 34.854 25.794 26.236 -99.200 -91.000 HIS 297 0.900 43.833 47.734 36.669 -99.200 -91.000 TRP 300 1.040 42.690 52.662 32.253 -99.200 -91.000 TRP6 300 1.020 44.414 53.833 31.149 -99.200 -91.000 PHE 304 1.000 42.940 42.791 17.768 -99.200 -91.000 HIS 320 0.900 29.949 45.629 27.077 -99.200 -91.000 TYR 322 0.840 36.073 48.034 31.653 -99.200 -91.000 PHE 333 1.000 14.492 39.296 37.108 -99.200 -91.000 PHE 349 1.000 18.758 37.934 39.917 -99.200 -91.000 TYR 355 0.840 17.351 27.060 31.959 -99.200 -91.000