============================================================================= 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 -8.394 34.879 58.960 -99.200 -91.000 PHE 4 1.000 -9.766 38.560 52.265 -99.200 -91.000 TYR 20 0.840 -9.935 29.094 37.196 -99.200 -91.000 PHE 35 1.000 3.066 48.295 39.048 -99.200 -91.000 HIS 39 0.900 1.374 44.672 35.902 -99.200 -91.000 HIS 44 0.900 1.376 40.208 33.780 -99.200 -91.000 HIS 45 0.900 4.985 43.810 29.617 -99.200 -91.000 HIS 53 0.900 2.168 20.471 24.215 -99.200 -91.000 TYR 55 0.840 10.032 23.442 28.778 -99.200 -91.000 TYR 61 0.840 11.118 22.598 33.520 -99.200 -91.000 TRP 72 1.040 -2.206 27.322 29.165 -99.200 -91.000 TRP6 72 1.020 -2.682 29.176 30.570 -99.200 -91.000 TYR 73 0.840 -6.351 22.558 23.717 -99.200 -91.000 HIS 80 0.900 -15.386 37.895 27.417 -99.200 -91.000 HIS 81 0.900 -11.324 38.560 28.107 -99.200 -91.000 PHE 84 1.000 -2.916 26.342 22.056 -99.200 -91.000 PHE 92 1.000 15.753 27.394 12.958 -99.200 -91.000 PHE 100 1.000 15.411 24.803 23.167 -99.200 -91.000 HIS 111 0.900 8.006 12.820 29.043 -99.200 -91.000 TRP 127 1.040 7.003 25.722 8.576 -99.200 -91.000 TRP6 127 1.020 8.278 23.941 9.474 -99.200 -91.000 TYR 136 0.840 21.489 26.213 11.691 -99.200 -91.000 PHE 140 1.000 5.519 22.210 13.225 -99.200 -91.000 PHE 148 1.000 -3.484 34.920 21.151 -99.200 -91.000 TYR 156 0.840 -6.331 30.903 34.769 -99.200 -91.000 HIS 170 0.900 -3.335 50.639 40.248 -99.200 -91.000 PHE 176 1.000 5.704 39.274 52.477 -99.200 -91.000 TYR 192 0.840 -5.963 44.083 53.484 -99.200 -91.000 TRP 204 1.040 8.985 44.792 42.079 -99.200 -91.000 TRP6 204 1.020 7.960 44.668 39.940 -99.200 -91.000 TYR 221 0.840 19.767 38.333 33.693 -99.200 -91.000 PHE 227 1.000 4.502 42.462 18.723 -99.200 -91.000 PHE 228 1.000 11.675 43.527 14.133 -99.200 -91.000 TYR 235 0.840 8.543 35.550 7.268 -99.200 -91.000 PHE 241 1.000 7.340 31.733 9.965 -99.200 -91.000 PHE 244 1.000 10.735 32.205 15.407 -99.200 -91.000 TYR 253 0.840 18.541 35.532 18.225 -99.200 -91.000 TYR 254 0.840 11.608 34.918 23.055 -99.200 -91.000 PHE 256 1.000 5.518 34.563 20.515 -99.200 -91.000 PHE 259 1.000 -0.577 34.768 16.452 -99.200 -91.000 TYR 268 0.840 20.512 37.394 21.795 -99.200 -91.000 HIS 269 0.900 15.568 32.548 26.969 -99.200 -91.000 PHE 271 1.000 22.572 41.574 26.217 -99.200 -91.000 PHE 284 1.000 12.569 47.554 20.771 -99.200 -91.000 TYR 287 0.840 19.791 49.623 27.690 -99.200 -91.000 PHE 297 1.000 16.546 34.265 14.297 -99.200 -91.000 TYR 301 0.840 19.869 32.039 11.428 -99.200 -91.000 TYR 317 0.840 13.717 36.250 29.781 -99.200 -91.000 HIS 324 0.900 16.190 23.339 35.708 -99.200 -91.000 PHE 325 1.000 9.637 27.098 35.685 -99.200 -91.000 HIS 330 0.900 10.123 30.706 54.655 -99.200 -91.000 HIS 333 0.900 7.769 30.990 58.781 -99.200 -91.000 PHE 342 1.000 7.614 30.588 38.084 -99.200 -91.000 HIS 345 0.900 12.133 27.709 31.689 -99.200 -91.000 PHE 347 1.000 1.214 33.469 30.726 -99.200 -91.000 PHE 349 1.000 6.278 24.724 32.054 -99.200 -91.000 HIS 368 0.900 0.273 19.000 39.362 -99.200 -91.000 PHE 373 1.000 9.681 22.932 38.594 -99.200 -91.000