============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. HIS 3 0.900 10.678 92.240 68.971 -99.200 -91.000 TYR 13 0.840 2.889 79.072 48.907 -99.200 -91.000 PHE 16 1.000 2.572 86.510 53.615 -99.200 -91.000 TYR 20 0.840 9.426 84.528 44.732 -99.200 -91.000 TYR 33 0.840 20.609 99.566 41.268 -99.200 -91.000 TYR 36 0.840 21.774 97.491 31.004 -99.200 -91.000 TYR 39 0.840 16.825 98.413 41.432 -99.200 -91.000 TRP 48 1.040 24.473 91.472 55.344 -99.200 -91.000 TRP6 48 1.020 25.223 90.948 57.513 -99.200 -91.000 HIS 49 0.900 24.322 96.085 55.644 -99.200 -91.000 TRP 54 1.040 18.641 89.208 67.297 -99.200 -91.000 TRP6 54 1.020 19.709 87.126 67.596 -99.200 -91.000 HIS 57 0.900 25.457 89.127 73.878 -99.200 -91.000 TYR 64 0.840 8.286 91.236 65.675 -99.200 -91.000 TYR 68 0.840 16.833 100.827 55.092 -99.200 -91.000 PHE 70 1.000 10.455 104.122 62.338 -99.200 -91.000 PHE 74 1.000 15.836 107.043 56.026 -99.200 -91.000 PHE 86 1.000 12.099 102.334 52.153 -99.200 -91.000 PHE 88 1.000 12.929 95.864 43.029 -99.200 -91.000 HIS 93 0.900 5.238 98.172 52.748 -99.200 -91.000 PHE 96 1.000 1.127 92.709 46.232 -99.200 -91.000 TRP 98 1.040 -1.623 92.615 51.701 -99.200 -91.000 TRP6 98 1.020 -0.187 90.771 51.978 -99.200 -91.000 PHE 105 1.000 12.321 97.054 55.030 -99.200 -91.000 TRP 123 1.040 10.049 85.435 54.240 -99.200 -91.000 TRP6 123 1.020 7.752 86.000 54.243 -99.200 -91.000 TYR 150 0.840 35.239 93.104 63.067 -99.200 -91.000 PHE 154 1.000 29.254 91.721 63.020 -99.200 -91.000 PHE 155 1.000 28.898 87.224 60.393 -99.200 -91.000 HIS 172 0.900 30.621 89.969 50.663 -99.200 -91.000 HIS 178 0.900 28.088 99.531 44.215 -99.200 -91.000 TYR 184 0.840 36.817 98.362 51.694 -99.200 -91.000 TRP 188 1.040 33.272 90.351 46.934 -99.200 -91.000 TRP6 188 1.020 31.461 91.828 47.099 -99.200 -91.000 PHE 195 1.000 23.376 82.467 46.420 -99.200 -91.000 PHE 199 1.000 33.413 85.159 49.177 -99.200 -91.000 TYR 200 0.840 32.049 79.972 49.466 -99.200 -91.000 TRP 208 1.040 42.615 86.417 45.562 -99.200 -91.000 TRP6 208 1.020 40.899 87.773 44.635 -99.200 -91.000 TRP 220 1.040 43.692 90.917 50.475 -99.200 -91.000 TRP6 220 1.020 45.918 90.142 50.343 -99.200 -91.000 TYR 226 0.840 36.827 88.008 38.751 -99.200 -91.000 TYR 233 0.840 43.898 87.189 51.035 -99.200 -91.000 TYR 241 0.840 36.175 82.069 59.673 -99.200 -91.000 TYR 248 0.840 30.054 76.006 52.467 -99.200 -91.000 PHE 255 1.000 27.202 79.021 48.692 -99.200 -91.000 PHE 256 1.000 22.870 77.008 44.903 -99.200 -91.000 PHE 259 1.000 23.019 82.365 51.146 -99.200 -91.000 PHE 263 1.000 19.429 85.635 52.974 -99.200 -91.000 PHE 273 1.000 8.973 82.648 63.100 -99.200 -91.000 PHE 281 1.000 3.678 81.041 54.137 -99.200 -91.000 PHE 283 1.000 6.868 82.813 49.406 -99.200 -91.000