============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. PHE 18 1.000 163.997 9.435 -7.275 -99.200 -91.000 PHE 55 1.000 184.751 -8.719 3.565 -99.200 -91.000 HIS 67 0.900 182.557 -2.898 4.192 -99.200 -91.000 HIS 71 0.900 174.676 -0.070 7.195 -99.200 -91.000 PHE 91 1.000 185.116 2.798 4.024 -99.200 -91.000 TYR 102 0.840 161.165 -9.048 0.709 -99.200 -91.000 PHE 104 1.000 157.560 -11.910 7.589 -99.200 -91.000 HIS 137 0.900 165.936 13.289 10.347 -99.200 -91.000 TYR 149 0.840 160.772 5.448 -6.879 -99.200 -91.000 HIS 171 0.900 156.699 13.480 2.671 -99.200 -91.000 PHE 177 1.000 163.588 5.707 11.734 -99.200 -91.000 HIS 179 0.900 158.256 -0.145 3.593 -99.200 -91.000 TYR 183 0.840 159.911 -6.707 6.703 -99.200 -91.000 TYR 190 0.840 154.700 -16.619 9.995 -99.200 -91.000 PHE 191 1.000 159.316 -15.175 14.140 -99.200 -91.000 TYR 195 0.840 158.324 -20.179 15.925 -99.200 -91.000 TYR 206 0.840 132.105 -15.824 15.297 -99.200 -91.000 HIS 211 0.900 129.839 -9.963 8.894 -99.200 -91.000 TYR 218 0.840 148.296 -8.758 19.353 -99.200 -91.000 PHE 235 1.000 136.656 -8.922 19.045 -99.200 -91.000 TRP 245 1.040 140.595 -9.170 36.072 -99.200 -91.000 TRP6 245 1.020 140.364 -10.627 37.911 -99.200 -91.000 PHE 263 1.000 130.858 -5.840 32.509 -99.200 -91.000 HIS 265 0.900 124.928 -7.290 23.603 -99.200 -91.000 HIS 288 0.900 113.991 -19.829 51.202 -99.200 -91.000 HIS 291 0.900 119.929 -17.137 53.609 -99.200 -91.000 TYR 301 0.840 126.919 -15.210 39.740 -99.200 -91.000 PHE 313 1.000 118.523 -16.481 28.207 -99.200 -91.000 PHE 316 1.000 133.222 -14.434 30.317 -99.200 -91.000 TYR 344 0.840 137.811 -20.742 37.567 -99.200 -91.000 TYR 360 0.840 130.162 -21.534 31.791 -99.200 -91.000 TYR 369 0.840 147.901 -7.387 32.219 -99.200 -91.000 TYR 380 0.840 136.147 5.148 7.387 -99.200 -91.000 PHE 398 1.000 131.921 8.098 47.598 -99.200 -91.000 TYR 425 0.840 135.833 -0.872 34.868 -99.200 -91.000 TYR 433 0.840 118.361 4.877 40.308 -99.200 -91.000 HIS 451 0.900 115.344 10.498 26.441 -99.200 -91.000 TRP 463 1.040 116.567 -5.595 43.643 -99.200 -91.000 TRP6 463 1.020 116.415 -4.294 45.612 -99.200 -91.000 TRP 464 1.040 110.652 -1.402 46.763 -99.200 -91.000 TRP6 464 1.020 111.290 -2.722 48.615 -99.200 -91.000 HIS 467 0.900 113.548 -7.236 46.993 -99.200 -91.000 HIS 468 0.900 103.620 -6.584 47.633 -99.200 -91.000 PHE 476 1.000 106.166 -19.339 39.559 -99.200 -91.000 TYR 492 0.840 101.922 -9.958 39.990 -99.200 -91.000 TRP 506 1.040 102.060 -14.669 34.521 -99.200 -91.000 TRP6 506 1.020 100.674 -14.239 36.392 -99.200 -91.000 PHE 510 1.000 101.658 -18.135 38.872 -99.200 -91.000 TRP 525 1.040 107.304 -3.296 47.666 -99.200 -91.000 TRP6 525 1.020 107.298 -4.318 49.790 -99.200 -91.000 PHE 539 1.000 127.333 18.636 33.184 -99.200 -91.000 PHE 540 1.000 122.255 13.346 38.111 -99.200 -91.000 PHE 542 1.000 117.934 21.252 32.188 -99.200 -91.000 PHE 556 1.000 122.484 7.903 52.004 -99.200 -91.000 HIS 582 0.900 127.864 18.705 42.340 -99.200 -91.000 PHE 588 1.000 130.878 11.278 29.321 -99.200 -91.000 HIS 589 0.900 133.974 1.365 29.275 -99.200 -91.000 HIS 590 0.900 131.147 5.577 24.961 -99.200 -91.000