============================================================================= 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. TRP 6 1.040 27.369 55.976 16.467 -99.200 -91.000 TRP6 6 1.020 28.547 57.361 17.977 -99.200 -91.000 PHE 12 1.000 28.937 73.584 9.715 -99.200 -91.000 PHE 20 1.000 31.119 67.853 4.356 -99.200 -91.000 PHE 38 1.000 33.486 55.343 17.019 -99.200 -91.000 PHE 43 1.000 25.074 60.200 5.619 -99.200 -91.000 HIS 67 0.900 31.737 69.498 12.315 -99.200 -91.000 TYR 71 0.840 26.748 80.469 15.602 -99.200 -91.000 TYR 72 0.840 24.011 77.174 12.163 -99.200 -91.000 TYR 73 0.840 20.910 73.651 16.484 -99.200 -91.000 TRP 74 1.040 18.919 82.218 17.348 -99.200 -91.000 TRP6 74 1.020 17.242 83.776 17.937 -99.200 -91.000 PHE 80 1.000 20.345 73.937 22.378 -99.200 -91.000 PHE 88 1.000 31.020 93.203 20.620 -99.200 -91.000 TRP 98 1.040 34.662 78.570 30.055 -99.200 -91.000 TRP6 98 1.020 32.892 77.706 28.750 -99.200 -91.000 HIS 99 0.900 34.751 75.180 24.372 -99.200 -91.000 TYR 100 0.840 39.368 71.034 24.403 -99.200 -91.000 HIS 101 0.900 43.234 71.986 30.108 -99.200 -91.000 TYR 108 0.840 27.103 73.712 24.566 -99.200 -91.000 PHE 111 1.000 21.223 74.305 27.365 -99.200 -91.000 HIS 115 0.900 17.811 71.076 25.347 -99.200 -91.000 PHE 120 1.000 32.727 65.000 24.450 -99.200 -91.000 TRP 132 1.040 31.602 88.550 2.157 -99.200 -91.000 TRP6 132 1.020 33.303 89.054 0.597 -99.200 -91.000 PHE 133 1.000 28.048 94.734 5.541 -99.200 -91.000 PHE 153 1.000 21.133 85.837 22.137 -99.200 -91.000 TYR 174 0.840 26.430 83.619 -5.559 -99.200 -91.000 TRP 187 1.040 30.462 80.548 5.717 -99.200 -91.000 TRP6 187 1.020 28.709 79.241 6.629 -99.200 -91.000 TYR 191 0.840 39.439 77.426 1.618 -99.200 -91.000 PHE 198 1.000 28.794 84.602 0.759 -99.200 -91.000 PHE 199 1.000 35.032 86.575 -5.531 -99.200 -91.000 TYR 204 0.840 32.740 99.160 -0.237 -99.200 -91.000 TYR 205 0.840 35.664 89.382 3.585 -99.200 -91.000 TYR 206 0.840 32.762 97.730 5.847 -99.200 -91.000 TYR 207 0.840 39.498 94.865 8.559 -99.200 -91.000 TRP 210 1.040 30.273 93.553 15.391 -99.200 -91.000 TRP6 210 1.020 28.167 92.854 16.210 -99.200 -91.000 TRP 211 1.040 29.458 88.288 12.990 -99.200 -91.000 TRP6 211 1.020 29.368 90.455 12.059 -99.200 -91.000 HIS 218 0.900 30.357 72.485 21.153 -99.200 -91.000 PHE 219 1.000 33.073 66.594 15.126 -99.200 -91.000 PHE 221 1.000 29.902 62.765 19.186 -99.200 -91.000 TYR 226 0.840 29.920 60.025 25.138 -99.200 -91.000 TYR 233 0.840 35.417 51.470 19.421 -99.200 -91.000 HIS 242 0.900 41.826 68.279 23.361 -99.200 -91.000 TYR 252 0.840 37.917 77.906 8.814 -99.200 -91.000 TRP 254 1.040 48.221 75.936 4.321 -99.200 -91.000 TRP6 254 1.020 50.507 76.560 4.473 -99.200 -91.000 PHE 273 1.000 31.708 96.039 10.592 -99.200 -91.000 PHE 282 1.000 31.163 95.716 25.137 -99.200 -91.000 TYR 289 0.840 25.621 89.097 25.192 -99.200 -91.000 PHE 299 1.000 22.736 84.000 27.686 -99.200 -91.000 TRP 303 1.040 27.321 86.513 29.044 -99.200 -91.000 TRP6 303 1.020 29.095 86.435 27.468 -99.200 -91.000 PHE 309 1.000 40.338 82.080 30.471 -99.200 -91.000 HIS 313 0.900 42.390 85.163 26.171 -99.200 -91.000 TYR 314 0.840 40.073 89.237 24.831 -99.200 -91.000 TRP 316 1.040 48.500 85.307 29.299 -99.200 -91.000 TRP6 316 1.020 50.785 85.800 29.646 -99.200 -91.000 TYR 322 0.840 49.029 95.032 21.462 -99.200 -91.000 TYR 324 0.840 56.834 86.981 18.565 -99.200 -91.000 PHE 327 1.000 59.929 93.550 16.603 -99.200 -91.000