============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. HIS 24 0.900 29.409 -0.452 37.656 -99.200 -91.000 PHE 35 1.000 15.096 18.752 32.280 -99.200 -91.000 TYR 39 0.840 21.022 19.044 28.627 -99.200 -91.000 TRP 49 1.040 22.875 0.491 25.071 -99.200 -91.000 TRP6 49 1.020 24.286 -0.143 23.289 -99.200 -91.000 PHE 55 1.000 19.376 11.207 44.144 -99.200 -91.000 TYR 63 0.840 26.800 2.584 44.703 -99.200 -91.000 TRP 70 1.040 19.262 10.012 37.972 -99.200 -91.000 TRP6 70 1.020 19.438 8.692 35.998 -99.200 -91.000 TYR 72 0.840 8.965 7.921 41.751 -99.200 -91.000 HIS 76 0.900 6.508 13.417 38.905 -99.200 -91.000 TYR 81 0.840 9.641 25.415 36.499 -99.200 -91.000 TYR 82 0.840 12.102 20.785 34.815 -99.200 -91.000 PHE 85 1.000 7.870 15.971 26.650 -99.200 -91.000 TYR 87 0.840 -0.162 17.812 31.820 -99.200 -91.000 TYR 93 0.840 -5.966 13.082 33.736 -99.200 -91.000 HIS 107 0.900 13.861 23.451 20.171 -99.200 -91.000 TYR 110 0.840 18.066 21.169 27.974 -99.200 -91.000 PHE 111 1.000 11.488 18.536 22.814 -99.200 -91.000 HIS 112 0.900 19.806 12.568 20.886 -99.200 -91.000 PHE 113 1.000 18.273 14.472 30.123 -99.200 -91.000 PHE 121 1.000 19.319 -1.721 28.847 -99.200 -91.000 HIS 122 0.900 18.557 0.333 33.674 -99.200 -91.000 HIS 124 0.900 10.427 4.548 36.508 -99.200 -91.000 TYR 125 0.840 5.470 -0.257 33.675 -99.200 -91.000 PHE 130 1.000 4.926 11.663 25.653 -99.200 -91.000 PHE 134 1.000 5.588 10.425 21.911 -99.200 -91.000 TYR 135 0.840 3.105 5.983 23.508 -99.200 -91.000 HIS 155 0.900 -11.589 10.380 10.858 -99.200 -91.000 TRP 160 1.040 -17.421 14.768 1.314 -99.200 -91.000 TRP6 160 1.020 -16.586 16.678 0.219 -99.200 -91.000 HIS 172 0.900 -9.221 22.674 -0.287 -99.200 -91.000 PHE 174 1.000 -1.175 16.349 -3.846 -99.200 -91.000 HIS 178 0.900 -1.323 25.642 11.532 -99.200 -91.000 TYR 181 0.840 4.579 30.151 16.563 -99.200 -91.000 HIS 187 0.900 4.309 21.686 4.411 -99.200 -91.000 TYR 206 0.840 -5.015 17.093 -0.196 -99.200 -91.000 TYR 210 0.840 -4.299 18.219 5.057 -99.200 -91.000 TRP 213 1.040 2.090 19.868 7.145 -99.200 -91.000 TRP6 213 1.020 -0.020 20.926 7.305 -99.200 -91.000 PHE 215 1.000 1.178 12.762 15.991 -99.200 -91.000 PHE 223 1.000 8.208 11.384 17.247 -99.200 -91.000 PHE 230 1.000 11.979 4.364 22.996 -99.200 -91.000 HIS 237 0.900 17.672 -4.752 16.174 -99.200 -91.000 PHE 242 1.000 7.216 -4.912 21.828 -99.200 -91.000 TRP 262 1.040 -6.370 1.196 44.224 -99.200 -91.000 TRP6 262 1.020 -7.502 3.011 43.189 -99.200 -91.000 HIS 270 0.900 -1.109 3.865 63.088 -99.200 -91.000 TRP 280 1.040 -18.159 4.622 55.556 -99.200 -91.000 TRP6 280 1.020 -17.877 5.898 57.556 -99.200 -91.000 PHE 281 1.000 -9.521 4.803 49.199 -99.200 -91.000 TRP 282 1.040 -11.010 -0.302 49.588 -99.200 -91.000 TRP6 282 1.020 -9.599 0.201 47.753 -99.200 -91.000 PHE 287 1.000 -21.552 7.528 42.243 -99.200 -91.000 PHE 288 1.000 -14.230 8.981 43.920 -99.200 -91.000 PHE 299 1.000 -4.702 13.629 46.913 -99.200 -91.000 PHE 311 1.000 -3.951 -0.442 41.397 -99.200 -91.000 PHE 323 1.000 -4.012 3.737 47.057 -99.200 -91.000 HIS 326 0.900 -0.743 6.886 58.650 -99.200 -91.000 HIS 339 0.900 2.595 11.944 53.045 -99.200 -91.000 PHE 342 1.000 7.789 7.468 51.546 -99.200 -91.000 TYR 350 0.840 -12.476 12.770 56.057 -99.200 -91.000 TYR 353 0.840 -20.051 6.790 50.719 -99.200 -91.000 TYR 357 0.840 -19.089 10.913 46.736 -99.200 -91.000