============================================================================= 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 66.297 31.955 55.032 -99.200 -91.000 HIS 28 0.900 62.778 51.109 52.134 -99.200 -91.000 TRP 38 1.040 42.536 44.808 44.933 -99.200 -91.000 TRP6 38 1.020 41.329 42.816 44.526 -99.200 -91.000 TYR 43 0.840 28.908 36.971 54.222 -99.200 -91.000 PHE 48 1.000 38.424 35.806 67.810 -99.200 -91.000 HIS 51 0.900 42.910 38.650 62.536 -99.200 -91.000 TYR 52 0.840 40.857 28.697 62.929 -99.200 -91.000 HIS 62 0.900 34.520 24.635 53.202 -99.200 -91.000 HIS 63 0.900 37.368 29.443 59.823 -99.200 -91.000 HIS 67 0.900 28.846 37.339 63.424 -99.200 -91.000 PHE 78 1.000 34.111 31.957 69.516 -99.200 -91.000 TRP 79 1.040 30.966 36.949 74.764 -99.200 -91.000 TRP6 79 1.020 29.295 35.430 75.438 -99.200 -91.000 TRP 91 1.040 33.670 27.249 70.591 -99.200 -91.000 TRP6 91 1.020 31.485 27.721 69.845 -99.200 -91.000 TRP 92 1.040 39.246 27.841 68.207 -99.200 -91.000 TRP6 92 1.020 39.265 30.006 67.278 -99.200 -91.000 TRP 98 1.040 48.495 27.911 66.277 -99.200 -91.000 TRP6 98 1.020 47.405 29.796 65.391 -99.200 -91.000 HIS 107 0.900 59.768 24.510 69.830 -99.200 -91.000 TRP 111 1.040 50.805 40.431 71.126 -99.200 -91.000 TRP6 111 1.020 52.136 40.703 73.043 -99.200 -91.000 TRP 113 1.040 46.259 34.668 63.684 -99.200 -91.000 TRP6 113 1.020 47.497 36.236 62.408 -99.200 -91.000 TRP 128 1.040 50.250 29.313 74.774 -99.200 -91.000 TRP6 128 1.020 48.663 29.668 76.479 -99.200 -91.000 HIS 130 0.900 44.889 32.683 78.796 -99.200 -91.000 TYR 131 0.840 43.273 41.275 72.687 -99.200 -91.000 TRP 147 1.040 58.106 35.571 72.123 -99.200 -91.000 TRP6 147 1.020 55.870 36.167 71.677 -99.200 -91.000 TYR 162 0.840 45.046 41.845 66.402 -99.200 -91.000 PHE 163 1.000 51.411 46.183 65.617 -99.200 -91.000 HIS 165 0.900 47.277 49.518 69.134 -99.200 -91.000 HIS 171 0.900 34.902 48.750 64.333 -99.200 -91.000 HIS 173 0.900 36.401 59.555 66.264 -99.200 -91.000 TYR 180 0.840 41.477 53.557 59.220 -99.200 -91.000 HIS 215 0.900 38.230 44.045 59.310 -99.200 -91.000 HIS 224 0.900 23.684 56.270 56.685 -99.200 -91.000 PHE 248 1.000 17.040 38.870 62.777 -99.200 -91.000 HIS 266 0.900 13.288 43.251 54.227 -99.200 -91.000 HIS 268 0.900 19.075 52.432 53.888 -99.200 -91.000 TYR 269 0.840 16.801 44.792 56.540 -99.200 -91.000 TRP 272 1.040 19.977 36.122 50.066 -99.200 -91.000 TRP6 272 1.020 21.262 38.017 50.657 -99.200 -91.000 TRP 281 1.040 28.513 37.400 49.938 -99.200 -91.000 TRP6 281 1.020 26.420 38.150 50.729 -99.200 -91.000 TYR 283 0.840 28.414 32.643 56.559 -99.200 -91.000 HIS 286 0.900 30.206 24.980 60.828 -99.200 -91.000 HIS 297 0.900 21.458 47.355 51.022 -99.200 -91.000 TRP 300 1.040 22.639 52.359 55.674 -99.200 -91.000 TRP6 300 1.020 20.891 53.438 56.837 -99.200 -91.000 PHE 304 1.000 22.534 41.675 69.739 -99.200 -91.000 HIS 320 0.900 35.097 44.862 60.500 -99.200 -91.000 TYR 322 0.840 29.214 47.407 56.018 -99.200 -91.000 PHE 333 1.000 50.568 38.525 50.458 -99.200 -91.000 PHE 349 1.000 46.243 37.280 47.682 -99.200 -91.000 TYR 355 0.840 47.215 26.225 55.323 -99.200 -91.000