============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. PHE 10 1.000 2.590 334.082 3.515 -99.200 -91.000 TYR 11 0.840 11.002 330.133 3.167 -99.200 -91.000 PHE 19 1.000 8.110 324.960 8.142 -99.200 -91.000 PHE 21 1.000 6.577 324.760 19.891 -99.200 -91.000 PHE 25 1.000 16.793 335.727 10.659 -99.200 -91.000 HIS 26 0.900 23.182 327.436 9.550 -99.200 -91.000 HIS 30 0.900 29.340 332.694 9.326 -99.200 -91.000 PHE 54 1.000 10.765 320.202 7.445 -99.200 -91.000 TRP 58 1.040 16.088 335.700 0.418 -99.200 -91.000 TRP6 58 1.020 13.868 335.977 1.180 -99.200 -91.000 PHE 70 1.000 19.114 316.934 13.396 -99.200 -91.000 PHE 87 1.000 12.113 303.860 26.042 -99.200 -91.000 TRP 100 1.040 28.327 330.092 17.910 -99.200 -91.000 TRP6 100 1.020 30.093 328.543 17.656 -99.200 -91.000 TRP 110 1.040 8.187 317.831 25.946 -99.200 -91.000 TRP6 110 1.020 7.639 319.033 23.994 -99.200 -91.000 HIS 112 0.900 9.124 310.410 27.954 -99.200 -91.000 TRP 113 1.040 18.065 307.904 30.566 -99.200 -91.000 TRP6 113 1.020 19.744 306.962 29.206 -99.200 -91.000 PHE 131 1.000 18.632 314.288 18.617 -99.200 -91.000 TYR 143 0.840 25.372 318.881 26.663 -99.200 -91.000 TYR 155 0.840 17.371 309.481 41.280 -99.200 -91.000 PHE 160 1.000 11.629 311.264 45.261 -99.200 -91.000 TRP 162 1.040 22.436 316.419 44.517 -99.200 -91.000 TRP6 162 1.020 23.305 318.537 43.994 -99.200 -91.000 TYR 166 0.840 11.508 313.510 37.550 -99.200 -91.000 PHE 171 1.000 9.844 324.124 28.137 -99.200 -91.000 TYR 189 0.840 19.401 320.058 39.809 -99.200 -91.000 TYR 190 0.840 9.915 315.233 42.352 -99.200 -91.000 PHE 191 1.000 8.365 317.808 37.719 -99.200 -91.000 PHE 204 1.000 29.377 319.102 16.316 -99.200 -91.000 TYR 207 0.840 27.659 311.543 19.337 -99.200 -91.000 TRP 214 1.040 28.817 312.067 25.945 -99.200 -91.000 TRP6 214 1.020 26.697 311.663 24.984 -99.200 -91.000 HIS 215 0.900 31.243 315.211 33.162 -99.200 -91.000 PHE 223 1.000 25.775 324.986 41.596 -99.200 -91.000 TYR 230 0.840 15.380 329.500 43.652 -99.200 -91.000 PHE 231 1.000 10.892 323.155 47.466 -99.200 -91.000 TYR 234 0.840 6.979 324.275 35.751 -99.200 -91.000 TRP 235 1.040 16.303 329.447 37.615 -99.200 -91.000 TRP6 235 1.020 18.434 328.669 36.984 -99.200 -91.000 TYR 237 0.840 7.725 327.924 30.181 -99.200 -91.000 PHE 244 1.000 21.795 342.097 31.301 -99.200 -91.000 TYR 253 0.840 25.273 331.514 31.228 -99.200 -91.000 TRP 260 1.040 11.735 331.811 42.346 -99.200 -91.000 TRP6 260 1.020 11.531 333.719 43.720 -99.200 -91.000 TRP 262 1.040 4.165 328.678 47.318 -99.200 -91.000 TRP6 262 1.020 6.101 329.395 48.464 -99.200 -91.000 TYR 273 0.840 32.684 330.530 36.708 -99.200 -91.000 TYR 274 0.840 25.188 327.445 35.688 -99.200 -91.000 HIS 278 0.900 18.585 343.288 40.802 -99.200 -91.000 TYR 288 0.840 3.760 330.110 32.870 -99.200 -91.000 PHE 289 1.000 8.660 339.303 35.588 -99.200 -91.000 HIS 291 0.900 5.758 332.183 27.359 -99.200 -91.000 HIS 304 0.900 24.012 343.315 25.444 -99.200 -91.000 TYR 313 0.840 -0.525 342.825 34.467 -99.200 -91.000 TYR 329 0.840 6.246 343.449 33.887 -99.200 -91.000 PHE 331 1.000 12.604 344.711 34.718 -99.200 -91.000 HIS 338 0.900 25.485 352.737 40.686 -99.200 -91.000 TYR 353 0.840 -9.877 335.290 27.430 -99.200 -91.000 PHE 356 1.000 2.423 343.435 24.265 -99.200 -91.000 TYR 371 0.840 18.394 356.439 20.261 -99.200 -91.000 TYR 380 0.840 -3.497 331.806 20.629 -99.200 -91.000 PHE 392 1.000 5.484 348.079 21.431 -99.200 -91.000 PHE 411 1.000 0.483 332.397 8.283 -99.200 -91.000 PHE 417 1.000 1.725 336.814 12.430 -99.200 -91.000 PHE 419 1.000 4.548 329.123 21.073 -99.200 -91.000 TYR 432 0.840 17.580 349.932 5.450 -99.200 -91.000 TYR 440 0.840 1.921 326.293 17.756 -99.200 -91.000 TYR 448 0.840 5.565 339.853 8.225 -99.200 -91.000