============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TYR 13 0.840 25.166 19.914 85.452 -99.200 -91.000 TRP 22 1.040 13.253 25.018 72.675 -99.200 -91.000 TRP6 22 1.020 14.639 23.109 72.514 -99.200 -91.000 TYR 34 0.840 11.506 25.209 68.752 -99.200 -91.000 PHE 37 1.000 21.803 25.737 64.454 -99.200 -91.000 PHE 53 1.000 19.675 10.919 73.454 -99.200 -91.000 TYR 59 0.840 3.999 4.458 74.262 -99.200 -91.000 HIS 62 0.900 0.081 4.498 67.824 -99.200 -91.000 PHE 63 1.000 -3.027 12.076 70.360 -99.200 -91.000 TYR 64 0.840 -0.043 14.403 66.838 -99.200 -91.000 PHE 71 1.000 -10.554 17.357 66.091 -99.200 -91.000 HIS 73 0.900 -1.632 22.463 69.059 -99.200 -91.000 PHE 80 1.000 19.758 18.192 70.287 -99.200 -91.000 TYR 91 0.840 30.954 20.692 75.602 -99.200 -91.000 PHE 93 1.000 25.155 23.034 74.467 -99.200 -91.000 TYR 99 0.840 9.633 30.386 61.653 -99.200 -91.000 PHE 127 1.000 29.671 -0.136 100.436 -99.200 -91.000 TYR 161 0.840 20.768 -6.022 93.017 -99.200 -91.000 TRP 167 1.040 16.015 5.837 105.845 -99.200 -91.000 TRP6 167 1.020 14.097 7.112 106.327 -99.200 -91.000 TYR 191 0.840 8.807 -0.716 102.997 -99.200 -91.000 TYR 195 0.840 5.348 11.351 104.498 -99.200 -91.000 TYR 198 0.840 -0.520 19.039 103.751 -99.200 -91.000 TYR 200 0.840 -1.639 21.766 108.146 -99.200 -91.000 PHE 223 1.000 17.527 15.441 103.191 -99.200 -91.000 TRP 239 1.040 -1.383 -1.913 95.236 -99.200 -91.000 TRP6 239 1.020 -3.226 -2.103 96.707 -99.200 -91.000 TYR 258 0.840 1.463 -3.328 89.024 -99.200 -91.000 HIS 267 0.900 -9.726 -9.250 102.925 -99.200 -91.000 TYR 291 0.840 -6.973 1.119 100.908 -99.200 -91.000 TYR 308 0.840 18.088 14.983 85.534 -99.200 -91.000 PHE 312 1.000 13.109 7.185 88.744 -99.200 -91.000 PHE 319 1.000 -1.234 6.609 100.349 -99.200 -91.000 HIS 320 0.900 -0.299 9.298 97.661 -99.200 -91.000 HIS 328 0.900 12.494 26.373 97.207 -99.200 -91.000 HIS 337 0.900 5.700 8.463 86.332 -99.200 -91.000 TYR 340 0.840 -5.609 0.993 84.851 -99.200 -91.000 PHE 350 1.000 5.950 17.966 90.661 -99.200 -91.000 PHE 359 1.000 12.754 17.564 80.261 -99.200 -91.000 PHE 362 1.000 3.601 4.957 78.972 -99.200 -91.000 PHE 363 1.000 3.191 11.424 84.048 -99.200 -91.000 PHE 372 1.000 1.202 20.706 89.750 -99.200 -91.000 TRP 390 1.040 7.523 24.580 80.813 -99.200 -91.000 TRP6 390 1.020 9.780 25.007 80.233 -99.200 -91.000 PHE 392 1.000 9.232 20.947 78.871 -99.200 -91.000 TYR 395 0.840 1.028 8.516 74.853 -99.200 -91.000 PHE 396 1.000 0.259 14.083 81.114 -99.200 -91.000 HIS 400 0.900 -8.079 7.880 89.434 -99.200 -91.000 HIS 408 0.900 -4.862 17.613 100.657 -99.200 -91.000 TRP 412 1.040 -3.457 31.536 97.379 -99.200 -91.000 TRP6 412 1.020 -5.347 31.754 95.937 -99.200 -91.000 TYR 424 0.840 -5.044 6.043 73.118 -99.200 -91.000 PHE 447 1.000 -4.698 20.836 79.545 -99.200 -91.000 TYR 466 0.840 -20.599 27.443 102.504 -99.200 -91.000 TYR 475 0.840