============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 20 1.000 44.393 49.470 162.044 -99.200 -91.000 TYR 29 0.840 44.754 65.604 165.199 -99.200 -91.000 HIS 35 0.900 47.707 79.854 165.175 -99.200 -91.000 PHE 42 1.000 50.316 86.774 154.612 -99.200 -91.000 HIS 57 0.900 51.027 79.696 163.336 -99.200 -91.000 TYR 82 0.840 46.521 75.604 141.667 -99.200 -91.000 TRP 86 1.040 43.290 80.546 145.864 -99.200 -91.000 TRP6 86 1.020 44.137 82.664 145.200 -99.200 -91.000 PHE 90 1.000 45.063 84.216 157.029 -99.200 -91.000 PHE 96 1.000 40.228 80.953 161.100 -99.200 -91.000 PHE 98 1.000 30.720 77.923 155.279 -99.200 -91.000 TYR 102 0.840 29.150 74.093 158.857 -99.200 -91.000 HIS 112 0.900 33.424 71.032 161.128 -99.200 -91.000 TYR 116 0.840 42.461 74.444 166.786 -99.200 -91.000 HIS 117 0.900 40.199 76.167 158.034 -99.200 -91.000 TRP 137 1.040 33.608 53.491 153.907 -99.200 -91.000 TRP6 137 1.020 35.365 52.664 152.556 -99.200 -91.000 HIS 146 0.900 33.867 62.672 147.723 -99.200 -91.000 HIS 158 0.900 18.459 63.280 147.997 -99.200 -91.000 TRP 170 1.040 37.891 66.945 154.814 -99.200 -91.000 TRP6 170 1.020 39.696 65.821 153.783 -99.200 -91.000 PHE 172 1.000 37.465 77.306 150.553 -99.200 -91.000 PHE 176 1.000 37.497 69.455 163.587 -99.200 -91.000 HIS 196 0.900 48.242 50.763 141.257 -99.200 -91.000 TRP 199 1.040 51.004 54.921 153.300 -99.200 -91.000 TRP6 199 1.020 48.867 54.014 153.761 -99.200 -91.000 TYR 213 0.840 34.919 59.814 135.575 -99.200 -91.000 TRP 233 1.040 42.318 76.158 126.429 -99.200 -91.000 TRP6 233 1.020 43.718 77.515 125.109 -99.200 -91.000 TYR 242 0.840 45.608 63.771 137.748 -99.200 -91.000 PHE 246 1.000 40.204 60.874 133.826 -99.200 -91.000 TYR 283 0.840 48.494 80.700 118.991 -99.200 -91.000 PHE 285 1.000 44.172 82.913 121.571 -99.200 -91.000 TRP 286 1.040 41.490 88.665 125.676 -99.200 -91.000 TRP6 286 1.020 39.428 89.804 125.920 -99.200 -91.000 HIS 290 0.900 37.951 97.884 128.417 -99.200 -91.000 TRP 297 1.040 39.330 84.585 119.086 -99.200 -91.000 TRP6 297 1.020 37.239 85.663 118.867 -99.200 -91.000 PHE 300 1.000 44.433 77.632 119.934 -99.200 -91.000 PHE 317 1.000 39.892 69.721 131.252 -99.200 -91.000 HIS 319 0.900 42.616 74.610 132.689 -99.200 -91.000 PHE 325 1.000 34.223 80.575 127.448 -99.200 -91.000 TYR 330 0.840 37.368 81.102 114.872 -99.200 -91.000 TYR 347 0.840 35.307 87.182 138.499 -99.200 -91.000 HIS 349 0.900 34.890 82.489 131.107 -99.200 -91.000 TYR 351 0.840 29.732 83.301 124.449 -99.200 -91.000 TYR 355 0.840 32.648 82.898 114.887 -99.200 -91.000 TRP 357 1.040 22.604 82.227 116.528 -99.200 -91.000 TRP6 357 1.020 23.309 84.480 116.707 -99.200 -91.000 HIS 367 0.900 32.910 73.947 141.784 -99.200 -91.000 PHE 368 1.000 35.851 71.165 144.237 -99.200 -91.000 TYR 371 0.840 31.054 58.324 148.053 -99.200 -91.000 TYR 375 0.840 33.973 53.277 143.731 -99.200 -91.000 HIS 387 0.900 49.253 55.147 134.737 -99.200 -91.000 TYR 394 0.84