============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TRP 15 1.040 7.811 44.192 0.237 -99.200 -91.000 TRP6 15 1.020 6.575 44.876 2.143 -99.200 -91.000 HIS 20 0.900 17.434 47.061 -6.821 -99.200 -91.000 TRP 26 1.040 30.765 54.041 -2.243 -99.200 -91.000 TRP6 26 1.020 33.009 54.560 -2.831 -99.200 -91.000 PHE 32 1.000 19.154 47.475 2.164 -99.200 -91.000 TRP 46 1.040 5.955 49.851 8.109 -99.200 -91.000 TRP6 46 1.020 6.333 48.876 5.976 -99.200 -91.000 PHE 50 1.000 23.662 42.344 9.700 -99.200 -91.000 PHE 54 1.000 25.494 32.896 -1.222 -99.200 -91.000 PHE 67 1.000 2.213 36.756 11.459 -99.200 -91.000 PHE 81 1.000 8.794 38.718 19.687 -99.200 -91.000 TYR 82 0.840 13.575 39.608 26.158 -99.200 -91.000 HIS 92 0.900 19.152 25.148 21.171 -99.200 -91.000 PHE 97 1.000 15.625 32.621 17.450 -99.200 -91.000 TRP 109 1.040 10.283 47.771 21.192 -99.200 -91.000 TRP6 109 1.020 9.855 48.909 23.224 -99.200 -91.000 TYR 135 0.840 30.123 55.837 12.457 -99.200 -91.000 TRP 139 1.040 32.956 47.818 2.922 -99.200 -91.000 TRP6 139 1.020 31.304 46.651 1.697 -99.200 -91.000 TYR 149 0.840 37.202 52.564 -0.789 -99.200 -91.000 PHE 156 1.000 30.865 59.126 2.328 -99.200 -91.000 TYR 157 0.840 36.537 68.438 4.548 -99.200 -91.000 TYR 161 0.840 28.036 62.554 5.962 -99.200 -91.000 TYR 167 0.840 35.102 48.970 6.585 -99.200 -91.000 PHE 179 1.000 42.231 54.617 2.522 -99.200 -91.000 PHE 209 1.000 46.414 50.401 10.288 -99.200 -91.000 PHE 216 1.000 48.929 59.023 9.974 -99.200 -91.000 TYR 219 0.840 35.456 59.552 18.205 -99.200 -91.000 TRP 220 1.040 35.162 53.423 16.113 -99.200 -91.000 TRP6 220 1.020 33.138 54.564 16.560 -99.200 -91.000 PHE 240 1.000 48.571 48.577 19.797 -99.200 -91.000 HIS 255 0.900 30.621 38.258 22.866 -99.200 -91.000 PHE 256 1.000 27.238 42.602 22.553 -99.200 -91.000 PHE 268 1.000 30.127 46.319 25.078 -99.200 -91.000 PHE 294 1.000 30.623 56.941 26.298 -99.200 -91.000 HIS 298 0.900 27.134 46.707 11.623 -99.200 -91.000 TRP 300 1.040 26.241 46.814 5.079 -99.200 -91.000 TRP6 300 1.020 26.880 44.587 4.612 -99.200 -91.000 HIS 312 0.900 12.159 57.147 17.049 -99.200 -91.000 PHE 326 1.000 27.073 51.245 5.661 -99.200 -91.000 TYR 329 0.840 23.625 50.578 1.701 -99.200 -91.000 PHE 332 1.000 17.878 50.741 -2.876 -99.200 -91.000 PHE 336 1.000 12.794 51.235 0.543 -99.200 -91.000 PHE 341 1.000 16.931 58.946 8.775 -99.200 -91.000 HIS 349 0.900 14.859 67.295 14.394 -99.200 -91.000 HIS 361 0.900 5.146 56.350 -1.519 -99.200 -91.000 TYR 371 0.840 14.193 35.350 -3.773 -99.200 -91.000