============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TYR 35 0.840 42.097 88.796 -20.238 -99.200 -91.000 PHE 70 1.000 24.548 88.002 -27.571 -99.200 -91.000 HIS 91 0.900 17.560 94.086 -3.654 -99.200 -91.000 PHE 101 1.000 29.391 115.730 7.934 -99.200 -91.000 PHE 104 1.000 31.093 112.124 11.012 -99.200 -91.000 HIS 133 0.900 34.563 87.357 -20.209 -99.200 -91.000 PHE 147 1.000 31.966 108.944 -8.654 -99.200 -91.000 HIS 150 0.900 38.081 114.484 -12.056 -99.200 -91.000 TYR 173 0.840 25.143 101.806 0.572 -99.200 -91.000 HIS 181 0.900 19.379 106.456 -4.121 -99.200 -91.000 HIS 187 0.900 36.928 111.770 1.744 -99.200 -91.000 HIS 190 0.900 35.215 122.321 -3.149 -99.200 -91.000 TYR 198 0.840 22.692 114.458 0.126 -99.200 -91.000 PHE 205 1.000 36.040 117.090 -8.294 -99.200 -91.000 HIS 235 0.900 51.417 96.584 0.370 -99.200 -91.000 HIS 238 0.900 53.097 88.875 0.347 -99.200 -91.000 HIS 255 0.900 75.003 79.195 19.185 -99.200 -91.000 PHE 259 1.000 68.862 81.650 11.619 -99.200 -91.000 HIS 260 0.900 76.040 75.617 6.963 -99.200 -91.000 PHE 262 1.000 74.157 68.897 6.592 -99.200 -91.000 HIS 264 0.900 67.274 75.836 7.650 -99.200 -91.000 HIS 270 0.900 58.864 71.096 4.114 -99.200 -91.000 PHE 289 1.000 76.094 93.622 18.606 -99.200 -91.000 HIS 292 0.900 78.835 85.218 11.656 -99.200 -91.000 HIS 293 0.900 79.126 75.321 10.980 -99.200 -91.000 TYR 308 0.840 62.716 73.703 20.514 -99.200 -91.000 TRP 316 1.040 56.363 79.684 14.493 -99.200 -91.000 TRP6 316 1.020 55.497 77.939 15.839 -99.200 -91.000 HIS 326 0.900 47.357 78.501 -2.425 -99.200 -91.000 HIS 328 0.900 51.350 88.484 -4.446 -99.200 -91.000 HIS 353 0.900 27.587 80.061 -21.074 -99.200 -91.000 HIS 354 0.900 21.290 82.600 -16.371 -99.200 -91.000 PHE 358 1.000 27.030 84.781 -7.761 -99.200 -91.000 PHE 381 1.000 54.798 86.649 24.336 -99.200 -91.000 TYR 407 0.840 61.073 99.160 38.314 -99.200 -91.000 HIS 408 0.900 63.965 100.948 28.120 -99.200 -91.000 TYR 419 0.840 50.541 95.280 21.606 -99.200 -91.000 HIS 425 0.900 38.443 86.547 19.831 -99.200 -91.000 HIS 433 0.900 31.279 81.162 13.451 -99.200 -91.000 HIS 468 0.900 61.180 91.048 18.381 -99.200 -91.000 TYR 470 0.840 61.516 101.407 22.872 -99.200 -91.000 PHE 483 1.000 79.918 92.198 22.025 -99.200 -91.000 PHE 485 1.000 83.229 96.543 32.009 -99.200 -91.000 PHE 489 1.000 87.130 94.831 34.673 -99.200 -91.000 HIS 500 0.900 96.044 94.669 44.021 -99.200 -91.000 PHE 501 1.000 96.164 88.573 43.586 -99.200 -91.000 TYR 531 0.840 73.250 90.635 42.479 -99.200 -91.000 TRP 537 1.040 80.963 95.720 38.025 -99.200 -91.000 TRP6 537 1.020 82.099 94.067 36.778 -99.200 -91.000 HIS 538 0.900 82.638 96.285 46.076 -99.200 -91.000 PHE 541 1.000 86.743 91.758 39.914 -99.200 -91.000 PHE 543 1.000 81.395 82.173 42.212 -99.200 -91.000 TRP 565 1.040 92.920 91.204 42.297 -99.200 -91.000 TRP6 565 1.020 91.232 89.570 42.189 -99.200 -91.000 PHE 584