============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 78 rings ring int. center anis. iso. TYR 5 0.840 176.777 95.660 -10.040 -99.200 -91.000 TYR 19 0.840 172.017 105.479 1.519 -99.200 -91.000 TYR 28 0.840 182.080 105.452 -3.635 -99.200 -91.000 PHE 33 1.000 170.403 94.316 -7.913 -99.200 -91.000 HIS 47 0.900 153.699 112.747 -7.782 -99.200 -91.000 TYR 54 0.840 146.244 110.770 -13.185 -99.200 -91.000 PHE 61 1.000 148.439 110.590 -8.440 -99.200 -91.000 TRP 89 1.040 132.001 74.307 -0.766 -99.200 -91.000 TRP6 89 1.020 133.480 75.637 0.504 -99.200 -91.000 PHE 94 1.000 133.159 83.710 9.827 -99.200 -91.000 PHE 95 1.000 138.007 78.905 3.703 -99.200 -91.000 TRP 126 1.040 156.279 112.361 -3.009 -99.200 -91.000 TRP6 126 1.020 157.655 113.470 -1.421 -99.200 -91.000 PHE 133 1.000 160.650 114.731 11.666 -99.200 -91.000 TRP 153 1.040 169.354 116.948 13.079 -99.200 -91.000 TRP6 153 1.020 168.352 115.346 11.670 -99.200 -91.000 TYR 157 0.840 165.741 118.594 8.490 -99.200 -91.000 TYR 163 0.840 170.872 115.729 -2.712 -99.200 -91.000 PHE 164 1.000 162.389 114.411 -1.467 -99.200 -91.000 PHE 171 1.000 150.298 125.341 -4.507 -99.200 -91.000 HIS 177 0.900 148.811 129.423 0.424 -99.200 -91.000 TYR 188 0.840 144.615 129.629 15.532 -99.200 -91.000 PHE 194 1.000 147.892 128.981 11.156 -99.200 -91.000 PHE 208 1.000 152.503 120.187 -15.521 -99.200 -91.000 TRP 211 1.040 152.388 117.992 -7.888 -99.200 -91.000 TRP6 211 1.020 152.256 119.248 -5.907 -99.200 -91.000 PHE 218 1.000 171.040 108.541 -9.992 -99.200 -91.000 PHE 233 1.000 171.467 103.798 -11.051 -99.200 -91.000 PHE 236 1.000 171.100 95.338 -12.959 -99.200 -91.000 HIS 257 0.900 169.631 84.074 -3.159 -99.200 -91.000 HIS 259 0.900 162.704 84.734 -7.723 -99.200 -91.000 PHE 267 1.000 171.441 85.908 -11.813 -99.200 -91.000 TYR 274 0.840 176.713 93.812 0.259 -99.200 -91.000 HIS 282 0.900 158.012 94.817 1.768 -99.200 -91.000 PHE 292 1.000 171.520 91.558 10.264 -99.200 -91.000 TYR 313 0.840 162.070 100.093 21.805 -99.200 -91.000 PHE 321 1.000 139.516 113.966 5.295 -99.200 -91.000 TYR 349 0.840 127.969 141.787 -13.457 -99.200 -91.000 TYR 353 0.840 141.441 145.834 -9.572 -99.200 -91.000 HIS 362 0.900 141.073 140.698 -0.317 -99.200 -91.000 TRP 365 1.040 148.689 139.009 -5.576 -99.200 -91.000 TRP6 365 1.020 147.323 137.156 -5.042 -99.200 -91.000 TRP 366 1.040 141.914 138.666 -3.665 -99.200 -91.000 TRP6 366 1.020 142.455 137.374 -1.769 -99.200 -91.000 HIS 373 0.900 135.195 133.385 -11.914 -99.200 -91.000 HIS 377 0.900 134.289 132.386 -16.965 -99.200 -91.000 PHE 386 1.000 134.658 128.950 -13.644 -99.200 -91.000 PHE 397 1.000 155.314 118.452 17.331 -99.200 -91.000 HIS 401 0.900 151.032 124.977 17.324 -99.200 -91.000 TRP 403 1.040 148.006 119.669 16.725 -99.200 -91.000 TRP6 403 1.020 147.588 119.338 19.008 -99.200 -91.000 HIS 404 0.900 152.843 118.829 9.053 -99.200 -91.000 HIS 408 0.900 146.595 118.949 2.197 -99.200 -91.000 PHE 412 1.000 137.753 113.020 -0.027 -99.200 -91.000 TYR 414 0.840 135.764 116.015 -3.014 -99.200 -91.000 TRP 429 1.040 140.246 122.044 7.331 -99.200 -91.000 TRP6 429 1.020 141.186 123.863 8.512 -99.200 -91.000 PHE 431 1.000 144.841 120.290 12.521 -99.200 -91.000 PHE 432 1.000 149.461 114.451 8.457 -99.200 -91.000 TRP 444 1.040 154.741 89.677 15.399 -99.200 -91.000 TRP6 444 1.020 154.044 87.547 14.717 -99.200 -91.000 PHE 445 1.000 158.829 91.159 8.831 -99.200 -91.000 TYR 453 0.840 156.269 90.318 -4.847 -99.200 -91.000 PHE 460 1.000 152.157 96.644 10.705 -99.200 -91.000 PHE 462 1.000 150.845 101.395 16.617 -99.200 -91.000 PHE 464 1.000 147.587 105.225 16.900 -99.200 -91.000 PHE 490 1.000 133.385 119.865 11.473 -99.200 -91.000 PHE 498 1.000 141.439 110.361 16.324 -99.200 -91.000 HIS 506 0.900 153.428 110.784 7.180 -99.200 -91.000 HIS 511 0.900 165.242 100.715 9.086 -99.200 -91.000 PHE 515 1.000 173.990 110.040 19.689 -99.200 -91.000 PHE 531 1.000 174.300 100.523 16.794 -99.200 -91.000 PHE 533 1.000 176.602 92.322 10.446 -99.200 -91.000 PHE 537 1.000 176.963 102.111 5.683 -99.200 -91.000 TYR 548 0.840 158.156 110.155 12.583 -99.200 -91.000 TYR 566 0.840 181.107 105.218 8.268 -99.200 -91.000 PHE 571 1.000 182.705 101.069 2.907 -99.200 -91.000 PHE 576 1.000 184.029 104.386 -16.182 -99.200 -91.000