============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 5 1.000 7.625 40.199 50.687 -99.200 -91.000 HIS 19 0.900 22.158 20.797 43.728 -99.200 -91.000 PHE 30 1.000 25.133 36.371 33.990 -99.200 -91.000 PHE 34 1.000 20.581 29.127 37.612 -99.200 -91.000 HIS 37 0.900 19.143 26.364 50.571 -99.200 -91.000 TRP 43 1.040 -0.785 40.395 45.909 -99.200 -91.000 TRP6 43 1.020 -2.122 40.782 43.991 -99.200 -91.000 TRP 48 1.040 2.582 41.205 48.676 -99.200 -91.000 TRP6 48 1.020 3.846 40.187 46.938 -99.200 -91.000 PHE 56 1.000 17.556 26.873 41.076 -99.200 -91.000 HIS 62 0.900 -4.212 27.859 34.046 -99.200 -91.000 HIS 69 0.900 -0.927 32.430 27.326 -99.200 -91.000 TYR 70 0.840 -2.205 38.114 27.156 -99.200 -91.000 PHE 75 1.000 15.539 41.374 33.878 -99.200 -91.000 PHE 81 1.000 30.551 43.235 44.279 -99.200 -91.000 PHE 91 1.000 27.724 49.602 43.999 -99.200 -91.000 TRP 94 1.040 19.346 50.389 50.876 -99.200 -91.000 TRP6 94 1.020 21.712 50.549 50.888 -99.200 -91.000 PHE 112 1.000 8.521 44.665 45.982 -99.200 -91.000 TRP 131 1.040 25.939 27.608 46.828 -99.200 -91.000 TRP6 131 1.020 26.432 26.407 44.822 -99.200 -91.000 TYR 141 0.840 22.952 38.876 37.941 -99.200 -91.000 PHE 164 1.000 11.099 33.446 39.919 -99.200 -91.000 TYR 173 0.840 32.195 41.455 31.319 -99.200 -91.000 PHE 174 1.000 36.713 43.507 31.613 -99.200 -91.000 PHE 190 1.000 20.020 46.129 13.726 -99.200 -91.000 TRP 194 1.040 9.038 55.926 19.513 -99.200 -91.000 TRP6 194 1.020 10.258 55.572 17.515 -99.200 -91.000 TYR 201 0.840 8.861 52.091 33.776 -99.200 -91.000 TYR 207 0.840 16.481 43.411 29.240 -99.200 -91.000 TRP 227 1.040 20.681 48.477 22.015 -99.200 -91.000 TRP6 227 1.020 19.284 47.280 20.519 -99.200 -91.000 TYR 229 0.840 14.348 57.417 20.326 -99.200 -91.000 HIS 233 0.900 21.509 57.806 12.453 -99.200 -91.000 PHE 244 1.000 28.681 56.918 32.520 -99.200 -91.000 TYR 246 0.840 37.883 61.760 30.932 -99.200 -91.000 TRP 247 1.040 33.119 64.622 25.074 -99.200 -91.000 TRP6 247 1.020 31.706 64.202 23.223 -99.200 -91.000 HIS 249 0.900 30.427 69.470 24.044 -99.200 -91.000 TRP 281 1.040 36.615 61.286 42.126 -99.200 -91.000 TRP6 281 1.020 36.826 60.031 40.132 -99.200 -91.000 PHE 284 1.000 36.231 64.261 35.238 -99.200 -91.000 PHE 309 1.000 33.442 55.081 31.028 -99.200 -91.000 HIS 321 0.900 38.182 47.213 20.428 -99.200 -91.000 TYR 325 0.840 26.887 56.040 12.151 -99.200 -91.000 HIS 331 0.900 41.537 52.868 17.500 -99.200 -91.000 PHE 345 1.000 34.356 56.748 36.866 -99.200 -91.000 TYR 354 0.840 35.624 42.473 45.372 -99.200 -91.000 HIS 359 0.900 30.544 54.837 49.648 -99.200 -91.000 TRP 361 1.040 27.288 54.686 47.113 -99.200 -91.000 TRP6 361 1.020 28.832 55.078 45.361 -99.200 -91.000 PHE 363 1.000 21.346 45.329 53.427 -99.200 -91.000