============================================================================= 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 -8.297 34.729 58.953 -99.200 -91.000 PHE 4 1.000 -9.707 38.448 52.269 -99.200 -91.000 TYR 20 0.840 -9.778 29.113 37.138 -99.200 -91.000 PHE 35 1.000 3.076 48.283 39.094 -99.200 -91.000 HIS 39 0.900 1.481 44.554 36.006 -99.200 -91.000 HIS 44 0.900 1.532 40.123 33.745 -99.200 -91.000 HIS 45 0.900 5.035 43.806 29.650 -99.200 -91.000 HIS 53 0.900 2.247 20.471 24.141 -99.200 -91.000 TYR 55 0.840 10.170 23.522 28.658 -99.200 -91.000 TYR 61 0.840 11.229 22.538 33.407 -99.200 -91.000 TRP 72 1.040 -2.127 27.266 29.085 -99.200 -91.000 TRP6 72 1.020 -2.550 29.119 30.495 -99.200 -91.000 TYR 73 0.840 -6.249 22.665 23.611 -99.200 -91.000 HIS 80 0.900 -15.268 37.902 27.425 -99.200 -91.000 HIS 81 0.900 -11.210 38.467 28.121 -99.200 -91.000 PHE 84 1.000 -2.788 26.394 22.032 -99.200 -91.000 PHE 92 1.000 15.864 27.444 12.942 -99.200 -91.000 PHE 100 1.000 15.579 24.739 23.146 -99.200 -91.000 HIS 111 0.900 8.169 12.786 28.849 -99.200 -91.000 TRP 127 1.040 7.043 25.877 8.460 -99.200 -91.000 TRP6 127 1.020 8.296 24.066 9.328 -99.200 -91.000 TYR 136 0.840 21.546 26.302 11.545 -99.200 -91.000 PHE 140 1.000 5.546 22.213 13.104 -99.200 -91.000 PHE 148 1.000 -3.451 34.962 21.125 -99.200 -91.000 TYR 156 0.840 -6.213 30.948 34.744 -99.200 -91.000 HIS 170 0.900 -3.131 50.540 40.225 -99.200 -91.000 PHE 176 1.000 5.678 39.188 52.396 -99.200 -91.000 TYR 192 0.840 -5.923 43.908 53.481 -99.200 -91.000 TRP 204 1.040 9.068 44.692 42.211 -99.200 -91.000 TRP6 204 1.020 8.070 44.589 40.060 -99.200 -91.000 TYR 221 0.840 19.839 38.225 33.599 -99.200 -91.000 PHE 227 1.000 4.615 42.490 18.752 -99.200 -91.000 PHE 228 1.000 11.787 43.601 14.178 -99.200 -91.000 TYR 235 0.840 8.602 35.657 7.266 -99.200 -91.000 PHE 241 1.000 7.416 31.845 9.982 -99.200 -91.000 PHE 244 1.000 10.810 32.187 15.385 -99.200 -91.000 TYR 253 0.840 18.750 35.451 18.306 -99.200 -91.000 TYR 254 0.840 11.567 34.973 23.093 -99.200 -91.000 PHE 256 1.000 5.615 34.615 20.472 -99.200 -91.000 PHE 259 1.000 -0.452 34.832 16.459 -99.200 -91.000 TYR 268 0.840 20.611 37.506 21.787 -99.200 -91.000 HIS 269 0.900 15.035 32.368 26.650 -99.200 -91.000 PHE 271 1.000 22.583 41.337 25.914 -99.200 -91.000 PHE 284 1.000 12.571 47.581 20.867 -99.200 -91.000 TYR 287 0.840 19.882 49.553 27.783 -99.200 -91.000 PHE 297 1.000 16.666 34.356 14.313 -99.200 -91.000 TYR 301 0.840 19.894 32.060 11.446 -99.200 -91.000 TYR 317 0.840 13.683 36.196 29.763 -99.200 -91.000 HIS 324 0.900 16.309 23.248 35.675 -99.200 -91.000 PHE 325 1.000 9.765 27.037 35.579 -99.200 -91.000 HIS 330 0.900 10.073 30.530 54.587 -99.200 -91.000 HIS 333 0.900 7.757 30.787 58.791 -99.200 -91.000 PHE 342 1.000 7.620 30.418 38.062 -99.200 -91.000 HIS 345 0.900 12.239 27.752 31.567 -99.200 -91.000 PHE 347 1.000 1.326 33.457 30.708 -99.200 -91.000 PHE 349 1.000 6.373 24.636 31.960 -99.200 -91.000 HIS 368 0.900 0.342 18.873 39.127 -99.200 -91.000 PHE 373 1.000 9.754 22.840 38.494 -99.200 -91.000