============================================================================= 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 0.840 177.211 95.727 -10.324 -99.200 -91.000 TYR 19 0.840 172.452 105.503 1.365 -99.200 -91.000 TYR 28 0.840 182.525 105.416 -3.890 -99.200 -91.000 PHE 33 1.000 170.792 94.376 -8.116 -99.200 -91.000 HIS 47 0.900 153.970 112.832 -7.938 -99.200 -91.000 TYR 54 0.840 146.550 110.878 -13.659 -99.200 -91.000 PHE 61 1.000 148.658 110.709 -8.785 -99.200 -91.000 TRP 89 1.040 132.472 74.105 -0.808 -99.200 -91.000 TRP6 89 1.020 133.931 75.444 0.458 -99.200 -91.000 PHE 94 1.000 133.709 83.654 9.780 -99.200 -91.000 PHE 95 1.000 138.541 78.827 3.682 -99.200 -91.000 HIS 125 0.900 152.080 106.668 -3.815 -99.200 -91.000 TRP 126 1.040 156.604 112.342 -3.126 -99.200 -91.000 TRP6 126 1.020 157.968 113.496 -1.577 -99.200 -91.000 PHE 133 1.000 161.174 114.836 11.545 -99.200 -91.000 TRP 153 1.040 169.914 117.077 12.910 -99.200 -91.000 TRP6 153 1.020 168.889 115.449 11.501 -99.200 -91.000 TYR 157 0.840 166.215 118.703 8.296 -99.200 -91.000 TYR 163 0.840 171.270 115.818 -2.998 -99.200 -91.000 PHE 164 1.000 162.674 114.522 -1.776 -99.200 -91.000 PHE 171 1.000 150.691 125.401 -4.647 -99.200 -91.000 HIS 177 0.900 149.126 129.550 0.255 -99.200 -91.000 TYR 188 0.840 144.952 129.643 15.447 -99.200 -91.000 PHE 194 1.000 148.174 129.106 11.041 -99.200 -91.000 PHE 208 1.000 152.697 120.082 -15.678 -99.200 -91.000 TRP 211 1.040 152.662 118.019 -8.032 -99.200 -91.000 TRP6 211 1.020 152.499 119.309 -6.079 -99.200 -91.000 PHE 218 1.000 171.386 108.556 -10.276 -99.200 -91.000 PHE 233 1.000 171.898 103.837 -11.317 -99.200 -91.000 PHE 236 1.000 171.542 95.398 -13.128 -99.200 -91.000 HIS 257 0.900 172.741 84.430 -1.526 -99.200 -91.000 HIS 259 0.900 162.914 84.798 -7.892 -99.200 -91.000 PHE 267 1.000 171.681 85.774 -11.860 -99.200 -91.000 TYR 274 0.840 177.186 93.816 0.074 -99.200 -91.000 HIS 282 0.900 158.345 94.846 1.709 -99.200 -91.000 PHE 292 1.000 171.998 91.541 10.084 -99.200 -91.000 TYR 313 0.840 162.619 100.169 21.816 -99.200 -91.000 PHE 321 1.000 139.836 113.937 5.090 -99.200 -91.000 TYR 349 0.840 128.176 141.972 -13.618 -99.200 -91.000 TYR 353 0.840 141.521 146.109 -9.463 -99.200 -91.000 HIS 362 0.900 141.387 140.730 -0.422 -99.200 -91.000 TRP 365 1.040 148.920 139.258 -5.771 -99.200 -91.000 TRP6 365 1.020 147.646 137.345 -5.235 -99.200 -91.000 TRP 366 1.040 142.170 138.776 -3.878 -99.200 -91.000 TRP6 366 1.020 142.727 137.474 -2.002 -99.200 -91.000 HIS 373 0.900 135.411 133.473 -12.032 -99.200 -91.000 HIS 377 0.900 134.644 132.392 -17.050 -99.200 -91.000 PHE 386 1.000 134.873 128.981 -13.746 -99.200 -91.000 PHE 397 1.000 155.708 118.489 17.091 -99.200 -91.000 HIS 401 0.900 151.386 125.050 17.192 -99.200 -91.000 TRP 403 1.040 148.411 119.710 16.508 -99.200 -91.000 TRP6 403 1.020 148.037 119.404 18.815 -99.200 -91.000 HIS 404 0.900 153.206 118.877 8.843 -99.200 -91.000 HIS 408 0.900 147.006 118.989 2.014 -99.200 -91.000 PHE 412 1.000 138.092 113.079 -0.284 -99.200 -91.000 TYR 414 0.840 136.065 116.038 -3.235 -99.200 -91.000 TRP 429 1.040 140.607 121.988 7.187 -99.200 -91.000 TRP6 429 1.020 141.508 123.853 8.352 -99.200 -91.000 PHE 431 1.000 145.178 120.338 12.308 -99.200 -91.000 PHE 432 1.000 149.923 114.525 8.209 -99.200 -91.000 TRP 444 1.040 155.297 89.675 15.310 -99.200 -91.000 TRP6 444 1.020 154.613 87.515 14.620 -99.200 -91.000 PHE 445 1.000 159.338 91.212 8.794 -99.200 -91.000 TYR 453 0.840 156.791 90.272 -5.015 -99.200 -91.000 PHE 460 1.000 152.621 96.662 10.566 -99.200 -91.000 PHE 462 1.000 151.309 101.466 16.553 -99.200 -91.000 PHE 464 1.000 148.033 105.265 16.815 -99.200 -91.000 PHE 490 1.000 133.700 119.799 11.340 -99.200 -91.000 PHE 498 1.000 141.824 110.375 16.295 -99.200 -91.000 HIS 511 0.900 165.709 100.724 8.974 -99.200 -91.000 PHE 515 1.000 174.666 110.056 19.461 -99.200 -91.000 PHE 531 1.000 174.866 100.535 16.654 -99.200 -91.000 PHE 533 1.000 177.007 92.296 10.270 -99.200 -91.000 PHE 537 1.000 177.504 102.019 5.376 -99.200 -91.000 TYR 548 0.840 158.604 110.311 12.452 -99.200 -91.000 TYR 566 0.840 181.630 105.254 7.940 -99.200 -91.000 PHE 571 1.000 183.174 100.987 2.734 -99.200 -91.000 PHE 576 1.000 184.491 104.255 -16.526 -99.200 -91.000