============================================================================= 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 -8.501 34.878 58.833 -99.200 -91.000 PHE 4 1.000 -9.740 38.613 52.239 -99.200 -91.000 TYR 20 0.840 -9.845 29.091 37.153 -99.200 -91.000 PHE 35 1.000 3.176 48.316 39.056 -99.200 -91.000 HIS 39 0.900 1.439 44.682 35.967 -99.200 -91.000 HIS 44 0.900 1.489 40.230 33.793 -99.200 -91.000 HIS 45 0.900 5.073 43.910 29.571 -99.200 -91.000 HIS 53 0.900 2.229 20.432 24.222 -99.200 -91.000 TYR 55 0.840 10.145 23.571 28.712 -99.200 -91.000 TYR 61 0.840 11.237 22.571 33.478 -99.200 -91.000 TRP 72 1.040 -2.125 27.310 29.183 -99.200 -91.000 TRP6 72 1.020 -2.605 29.188 30.554 -99.200 -91.000 TYR 73 0.840 -6.281 22.661 23.713 -99.200 -91.000 HIS 80 0.900 -15.337 37.939 27.430 -99.200 -91.000 HIS 81 0.900 -11.248 38.532 28.092 -99.200 -91.000 PHE 84 1.000 -2.805 26.433 22.078 -99.200 -91.000 PHE 92 1.000 15.805 27.364 13.000 -99.200 -91.000 PHE 100 1.000 15.557 24.782 23.144 -99.200 -91.000 HIS 111 0.900 8.045 12.879 29.036 -99.200 -91.000 TRP 127 1.040 7.067 25.684 8.584 -99.200 -91.000 TRP6 127 1.020 8.389 23.927 9.456 -99.200 -91.000 TYR 136 0.840 21.579 26.193 11.697 -99.200 -91.000 PHE 140 1.000 5.517 22.117 13.213 -99.200 -91.000 PHE 148 1.000 -3.459 34.997 21.118 -99.200 -91.000 TYR 156 0.840 -6.234 30.976 34.765 -99.200 -91.000 HIS 170 0.900 -3.307 50.678 40.306 -99.200 -91.000 PHE 176 1.000 5.673 39.260 52.460 -99.200 -91.000 TYR 192 0.840 -5.908 44.118 53.456 -99.200 -91.000 TRP 204 1.040 9.026 44.794 42.119 -99.200 -91.000 TRP6 204 1.020 8.060 44.660 39.962 -99.200 -91.000 TYR 221 0.840 19.800 38.245 33.665 -99.200 -91.000 PHE 227 1.000 4.624 42.522 18.774 -99.200 -91.000 PHE 228 1.000 11.755 43.548 14.174 -99.200 -91.000 TYR 235 0.840 8.609 35.595 7.277 -99.200 -91.000 PHE 241 1.000 7.421 31.757 10.029 -99.200 -91.000 PHE 244 1.000 10.787 32.148 15.417 -99.200 -91.000 TYR 253 0.840 18.653 35.524 18.305 -99.200 -91.000 TYR 254 0.840 11.558 34.996 23.047 -99.200 -91.000 PHE 256 1.000 5.538 34.599 20.549 -99.200 -91.000 PHE 259 1.000 -0.541 34.822 16.421 -99.200 -91.000 TYR 268 0.840 20.568 37.439 21.802 -99.200 -91.000 HIS 269 0.900 15.120 32.326 26.644 -99.200 -91.000 PHE 271 1.000 22.591 41.353 25.986 -99.200 -91.000 PHE 284 1.000 12.628 47.506 20.872 -99.200 -91.000 TYR 287 0.840 19.797 49.540 27.767 -99.200 -91.000 PHE 297 1.000 16.550 34.296 14.339 -99.200 -91.000 TYR 301 0.840 19.899 31.956 11.482 -99.200 -91.000 TYR 317 0.840 13.673 36.229 29.740 -99.200 -91.000 HIS 324 0.900 16.249 23.358 35.723 -99.200 -91.000 PHE 325 1.000 9.728 27.141 35.675 -99.200 -91.000 HIS 330 0.900 10.069 30.633 54.634 -99.200 -91.000 HIS 333 0.900 7.706 30.878 58.891 -99.200 -91.000 PHE 342 1.000 7.594 30.559 38.114 -99.200 -91.000 HIS 345 0.900 12.216 27.779 31.638 -99.200 -91.000 PHE 347 1.000 1.306 33.480 30.710 -99.200 -91.000 PHE 349 1.000 6.407 24.770 32.066 -99.200 -91.000 HIS 368 0.900 0.274 19.070 39.321 -99.200 -91.000 PHE 373 1.000 9.706 22.865 38.568 -99.200 -91.000