============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 8 1.000 71.612 72.743 43.579 -99.200 -91.000 PHE 28 1.000 56.630 79.483 51.506 -99.200 -91.000 TYR 41 0.840 64.992 65.129 66.352 -99.200 -91.000 TYR 43 0.840 67.073 73.206 58.016 -99.200 -91.000 PHE 49 1.000 64.708 76.594 49.898 -99.200 -91.000 TRP 50 1.040 69.659 69.689 48.226 -99.200 -91.000 TRP6 50 1.020 71.272 70.851 49.511 -99.200 -91.000 TYR 51 0.840 65.026 68.745 41.346 -99.200 -91.000 PHE 52 1.000 62.779 73.368 41.614 -99.200 -91.000 PHE 55 1.000 70.264 79.494 51.676 -99.200 -91.000 HIS 71 0.900 61.227 90.333 29.147 -99.200 -91.000 HIS 73 0.900 61.913 88.957 38.869 -99.200 -91.000 PHE 77 1.000 60.856 87.442 50.076 -99.200 -91.000 TRP 88 1.040 75.290 83.764 71.264 -99.200 -91.000 TRP6 88 1.020 75.123 82.310 73.117 -99.200 -91.000 PHE 89 1.000 71.851 80.693 68.417 -99.200 -91.000 PHE 110 1.000 61.166 83.769 56.682 -99.200 -91.000 TYR 118 0.840 51.580 93.872 49.860 -99.200 -91.000 TYR 128 0.840 52.425 77.408 38.496 -99.200 -91.000 HIS 129 0.900 51.568 77.569 49.099 -99.200 -91.000 TYR 134 0.840 57.508 72.493 55.165 -99.200 -91.000 TYR 136 0.840 57.593 78.125 57.002 -99.200 -91.000 TRP 165 1.040 55.463 74.361 44.107 -99.200 -91.000 TRP6 165 1.020 56.705 72.741 45.286 -99.200 -91.000 HIS 170 0.900 56.804 65.822 44.588 -99.200 -91.000 PHE 175 1.000 61.550 60.132 33.691 -99.200 -91.000 HIS 195 0.900 74.187 47.552 54.309 -99.200 -91.000 PHE 207 1.000 73.982 44.237 73.949 -99.200 -91.000 TYR 209 0.840 73.965 49.077 71.595 -99.200 -91.000 HIS 210 0.900 78.085 47.078 70.607 -99.200 -91.000 HIS 216 0.900 74.105 55.397 62.055 -99.200 -91.000 HIS 217 0.900 84.278 55.613 62.077 -99.200 -91.000 PHE 219 1.000 75.638 55.063 56.194 -99.200 -91.000 HIS 222 0.900 84.156 56.241 52.660 -99.200 -91.000 TYR 226 0.840 73.509 65.003 59.686 -99.200 -91.000 TYR 229 0.840 67.118 53.714 55.210 -99.200 -91.000 HIS 243 0.900 59.503 50.698 57.650 -99.200 -91.000 TYR 244 0.840 64.555 45.552 66.052 -99.200 -91.000 TYR 264 0.840 78.462 61.948 48.499 -99.200 -91.000 TYR 267 0.840 70.488 63.541 44.705 -99.200 -91.000 PHE 275 1.000 75.598 40.489 58.362 -99.200 -91.000 PHE 281 1.000 73.603 32.766 54.840 -99.200 -91.000 TYR 289 0.840 71.005 35.133 51.413 -99.200 -91.000 TYR 303 0.840 62.813 46.149 38.407 -99.200 -91.000 HIS 343 0.900 52.589 36.748 47.114 -99.200 -91.000 PHE 346 1.000 54.726 32.340 54.837 -99.200 -91.000 PHE 347 1.000 57.813 40.429 48.503 -99.200 -91.000 HIS 349 0.900 59.014 44.105 51.646 -99.200 -91.000 HIS 353 0.900 62.247 52.425 48.252 -99.200 -91.000 TRP 354 1.040 59.003 56.134 41.828 -99.200 -91.000 TRP6 354 1.020 59.383 54.826 39.902 -99.200 -91.000 HIS 360 0.900 59.890 54.434 51.766 -99.200 -91.000 TYR 365 0.840 56.059 54.229 43.378 -99.200 -91.000 TYR 386 0.840 60.469 40.133 55.496 -99.200 -91.000 TYR 397 0.840