============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. PHE 8 1.000 59.916 13.566 27.517 -99.200 -91.000 TYR 9 0.840 61.036 14.614 36.172 -99.200 -91.000 TYR 16 0.840 57.191 11.165 37.004 -99.200 -91.000 PHE 23 1.000 55.228 10.913 26.259 -99.200 -91.000 HIS 30 0.900 59.927 7.755 8.570 -99.200 -91.000 HIS 32 0.900 65.473 10.766 7.843 -99.200 -91.000 TRP 34 1.040 67.574 2.082 6.109 -99.200 -91.000 TRP6 34 1.020 66.292 1.418 7.981 -99.200 -91.000 TYR 35 0.840 62.355 3.506 2.435 -99.200 -91.000 TRP 64 1.040 71.849 1.717 5.590 -99.200 -91.000 TRP6 64 1.020 71.794 0.975 7.836 -99.200 -91.000 HIS 91 0.900 68.215 0.605 12.504 -99.200 -91.000 TYR 96 0.840 78.019 -3.651 12.886 -99.200 -91.000 TYR 108 0.840 74.558 11.127 13.985 -99.200 -91.000 TRP 109 1.040 73.620 9.532 19.805 -99.200 -91.000 TRP6 109 1.020 71.648 10.124 18.644 -99.200 -91.000 TRP 131 1.040 77.144 -1.895 20.472 -99.200 -91.000 TRP6 131 1.020 77.819 -2.303 22.701 -99.200 -91.000 PHE 132 1.000 77.721 -7.566 23.449 -99.200 -91.000 TRP 135 1.040 70.974 -13.489 22.487 -99.200 -91.000 TRP6 135 1.020 68.722 -13.708 23.177 -99.200 -91.000 TRP 140 1.040 73.352 -4.060 26.766 -99.200 -91.000 TRP6 140 1.020 72.350 -3.642 28.866 -99.200 -91.000 TYR 144 0.840 74.496 0.825 25.651 -99.200 -91.000 TRP 167 1.040 70.947 -9.366 16.816 -99.200 -91.000 TRP6 167 1.020 71.229 -8.467 14.645 -99.200 -91.000 PHE 170 1.000 70.431 -12.019 27.570 -99.200 -91.000 HIS 175 0.900 66.097 -9.241 37.013 -99.200 -91.000 TYR 177 0.840 75.550 -7.935 34.054 -99.200 -91.000 PHE 182 1.000 68.978 5.205 36.822 -99.200 -91.000 PHE 192 1.000 68.449 0.571 31.347 -99.200 -91.000 HIS 195 0.900 64.561 -2.847 19.576 -99.200 -91.000 TYR 197 0.840 60.729 -7.215 16.460 -99.200 -91.000 TYR 199 0.840 64.583 -15.463 18.768 -99.200 -91.000 PHE 226 1.000 54.192 -3.396 19.715 -99.200 -91.000 HIS 228 0.900 51.863 -8.978 11.936 -99.200 -91.000 HIS 230 0.900 61.602 -10.268 13.993 -99.200 -91.000 TYR 243 0.840 51.823 -7.224 32.465 -99.200 -91.000 TRP 251 1.040 52.127 0.062 23.221 -99.200 -91.000 TRP6 251 1.020 51.322 0.823 21.121 -99.200 -91.000 TRP 254 1.040 60.444 -2.229 12.236 -99.200 -91.000 TRP6 254 1.020 62.211 -0.687 12.531 -99.200 -91.000 TRP 256 1.040 54.359 5.807 7.994 -99.200 -91.000 TRP6 256 1.020 52.218 5.816 9.006 -99.200 -91.000 TRP 263 1.040 62.193 -9.203 8.871 -99.200 -91.000 TRP6 263 1.020 64.399 -9.056 8.031 -99.200 -91.000 TYR 265 0.840 56.493 -10.396 8.648 -99.200 -91.000 TRP 272 1.040 56.711 6.113 1.623 -99.200 -91.000 TRP6 272 1.020 58.014 5.619 3.533 -99.200 -91.000 TRP 280 1.040 52.386 -4.126 12.095 -99.200 -91.000 TRP6 280 1.020 52.145 -4.538 14.416 -99.200 -91.000 TYR 289 0.840 43.491 -3.132 26.342 -99.200 -91.000 PHE 301 1.000 54.983 18.224 21.798 -99.200 -91.000 TYR 307 0.840 28.559 -9.237 26.663 -99.200 -91.000 PHE 309 1.000 28.089 -6.761 32.142 -99.200 -91.000 TRP 316 1.040 31.590 -6.668 28.785 -99.200 -91.000 TRP6 316 1.020 31.032 -4.551 27.888 -99.200 -91.000 TRP 326 1.040 36.113 -4.695 40.933 -99.200 -91.000 TRP6 326 1.020 35.937 -2.374 41.357 -99.200 -91.000 TRP 331 1.040 22.094 1.145 38.856 -99.200 -91.000 TRP6 331 1.020 22.822 0.676 36.654 -99.200 -91.000 HIS 337 0.900 24.621 -10.049 40.411 -99.200 -91.000 HIS 351 0.900 37.850 8.193 32.595 -99.200 -91.000 TYR 352 0.840 38.142 4.511 25.383 -99.200 -91.000 HIS 354 0.900 37.967 -2.186 26.128 -99.200 -91.000 HIS 373 0.900 27.552 10.387 36.479 -99.200 -91.000 TYR 381 0.840 33.785 1.425 21.719 -99.200 -91.000 HIS 386 0.900 40.056 -8.929 7.927 -99.200 -91.000 TYR 388 0.840 41.006 -4.559 15.532 -99.200 -91.000 TRP 390 1.040 34.233 4.978 16.903 -99.200 -91.000 TRP6 390 1.020 34.977 4.501 19.097 -99.200 -91.000 TYR 391 0.840 30.932 1.276 11.235 -99.200 -91.000 PHE 395 1.000 31.305 11.022 23.496 -99.200 -91.000 PHE 426 1.000 30.984 4.858 30.802 -99.200 -91.000 TYR 439 0.840 27.848 1.925 39.121 -99.200 -91.000