============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 4 1.000 -17.193 58.135 36.485 -99.200 -91.000 PHE 7 1.000 -16.665 58.404 29.279 -99.200 -91.000 TYR 22 0.840 -17.103 36.083 9.785 -99.200 -91.000 TYR 38 0.840 -2.686 31.800 6.715 -99.200 -91.000 TRP 46 1.040 -2.235 26.755 9.882 -99.200 -91.000 TRP6 46 1.020 -0.106 27.438 9.147 -99.200 -91.000 TYR 65 0.840 10.683 27.591 28.409 -99.200 -91.000 TYR 69 0.840 6.288 41.471 38.504 -99.200 -91.000 PHE 75 1.000 11.638 36.045 29.438 -99.200 -91.000 PHE 78 1.000 11.081 39.127 22.114 -99.200 -91.000 PHE 84 1.000 18.431 34.735 12.858 -99.200 -91.000 PHE 87 1.000 17.984 45.661 13.342 -99.200 -91.000 HIS 112 0.900 2.378 54.880 24.153 -99.200 -91.000 PHE 115 1.000 4.528 56.767 16.340 -99.200 -91.000 PHE 117 1.000 14.375 56.635 22.474 -99.200 -91.000 HIS 119 0.900 6.306 65.144 21.625 -99.200 -91.000 TRP 121 1.040 17.272 62.418 21.941 -99.200 -91.000 TRP6 121 1.020 18.632 63.083 23.751 -99.200 -91.000 PHE 127 1.000 6.217 60.380 13.424 -99.200 -91.000 TYR 128 0.840 7.757 65.918 7.295 -99.200 -91.000 TRP 134 1.040 -2.837 49.756 10.984 -99.200 -91.000 TRP6 134 1.020 -2.067 49.666 13.234 -99.200 -91.000 HIS 137 0.900 1.262 53.731 11.258 -99.200 -91.000 TYR 138 0.840 -3.670 59.129 9.971 -99.200 -91.000 TYR 141 0.840 1.857 62.748 15.618 -99.200 -91.000 PHE 145 1.000 4.902 62.926 18.275 -99.200 -91.000 TYR 152 0.840 -1.052 63.497 10.830 -99.200 -91.000 TYR 155 0.840 6.451 59.557 3.573 -99.200 -91.000 TYR 157 0.840 3.366 54.843 0.110 -99.200 -91.000 PHE 168 1.000 10.970 57.175 -5.238 -99.200 -91.000 PHE 184 1.000 10.726 62.487 6.248 -99.200 -91.000 PHE 186 1.000 10.762 56.191 5.106 -99.200 -91.000 HIS 187 0.900 3.029 51.464 6.445 -99.200 -91.000 HIS 191 0.900 1.321 52.075 2.485 -99.200 -91.000 PHE 198 1.000 8.765 54.571 -0.695 -99.200 -91.000 TRP 203 1.040 12.580 50.567 0.174 -99.200 -91.000 TRP6 203 1.020 11.949 51.916 1.987 -99.200 -91.000 HIS 215 0.900 14.905 64.315 6.632 -99.200 -91.000 PHE 218 1.000 9.081 54.557 15.017 -99.200 -91.000 PHE 219 1.000 12.898 51.499 7.648 -99.200 -91.000 TYR 223 0.840 1.384 43.188 7.487 -99.200 -91.000 PHE 226 1.000 2.309 37.043 6.236 -99.200 -91.000 PHE 231 1.000 10.756 36.256 8.697 -99.200 -91.000 PHE 236 1.000 17.197 46.661 -0.490 -99.200 -91.000 PHE 241 1.000 16.477 54.072 4.333 -99.200 -91.000 PHE 254 1.000 8.913 39.144 16.620 -99.200 -91.000 PHE 258 1.000 7.954 34.198 15.124 -99.200 -91.000 TYR 261 0.840 -2.760 37.181 13.826 -99.200 -91.000 HIS 269 0.900 14.902 45.600 17.293 -99.200 -91.000 HIS 272 0.900 24.558 54.213 18.730 -99.200 -91.000 TRP 301 1.040 3.795 47.570 28.952 -99.200 -91.000 TRP6 301 1.020 3.536 49.046 27.128 -99.200 -91.000 HIS 307 0.900 2.447 31.325 26.575 -99.200 -91.000 TYR 310 0.840 8.840 32.191 29.025 -99.200 -91.000 HIS 317 0.900 18.069 32.148 20.531 -99.200 -91.000 PHE 325 1.000 8.849 32.252 11.695 -99.200 -91.000 TYR 326 0.840 13.837 31.390 8.475 -99.200 -91.000 HIS 337 0.900 1.681 35.910 -3.944 -99.200 -91.000 HIS 344 0.900 -7.096 38.661 -12.516 -99.200 -91.000 TRP 361 1.040 -12.400 43.789 -10.750 -99.200 -91.000 TRP6 361 1.020 -12.614 44.864 -8.668 -99.200 -91.000 HIS 363 0.900 -7.190 46.717 -8.430 -99.200 -91.000 PHE 371 1.000 -4.520 43.993 5.121 -99.200 -91.000 PHE 373 1.000 -6.462 51.656 -0.319 -99.200 -91.000 HIS 380 0.900 -19.075 49.733 -5.462 -99.200 -91.000 TYR 383 0.840 -25.813 45.550 -2.818 -99.200 -91.000 TRP 388 1.040 -24.212 40.011 -2.324 -99.200 -91.000 TRP6 388 1.020 -24.528 38.012 -3.546 -99.200 -91.000 TYR 391 0.840 -19.627 41.297 8.048 -99.200 -91.000 TYR 411 0.840 -21.435 34.458 -0.914 -99.200 -91.000 HIS 417 0.900 -20.973 40.758 -12.723 -99.200 -91.000 PHE 425 1.000 -15.967 50.556 -9.433 -99.200 -91.000