============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 3 1.000 66.979 -3.987 10.910 -99.200 -91.000 HIS 9 0.900 60.325 -5.970 12.863 -99.200 -91.000 HIS 17 0.900 33.670 -0.055 3.383 -99.200 -91.000 HIS 20 0.900 35.475 3.924 6.279 -99.200 -91.000 PHE 31 1.000 55.798 13.156 4.867 -99.200 -91.000 TYR 45 0.840 46.935 9.186 -1.295 -99.200 -91.000 HIS 65 0.900 55.288 -5.659 3.030 -99.200 -91.000 TYR 68 0.840 55.473 3.175 11.554 -99.200 -91.000 HIS 74 0.900 62.429 -1.878 12.423 -99.200 -91.000 TYR 75 0.840 56.156 -0.103 16.105 -99.200 -91.000 HIS 77 0.900 51.366 0.724 8.792 -99.200 -91.000 HIS 83 0.900 36.815 -2.402 -4.762 -99.200 -91.000 TYR 86 0.840 41.802 -5.190 -6.313 -99.200 -91.000 HIS 117 0.900 39.551 -5.111 5.312 -99.200 -91.000 TYR 128 0.840 47.436 -8.305 21.995 -99.200 -91.000 PHE 132 1.000 43.838 8.134 13.324 -99.200 -91.000 TYR 159 0.840 32.895 -10.736 13.731 -99.200 -91.000 PHE 161 1.000 40.392 -9.194 17.225 -99.200 -91.000 HIS 181 0.900 53.158 16.474 2.728 -99.200 -91.000 TRP 193 1.040 44.610 18.944 12.920 -99.200 -91.000 TRP6 193 1.020 42.538 17.948 13.453 -99.200 -91.000 TRP 198 1.040 54.376 12.443 17.911 -99.200 -91.000 TRP6 198 1.020 56.027 10.755 17.877 -99.200 -91.000 TYR 207 0.840 45.530 -2.992 23.373 -99.200 -91.000 PHE 219 1.000 63.439 -19.724 6.770 -99.200 -91.000 PHE 227 1.000 60.366 -8.181 -4.902 -99.200 -91.000 HIS 271 0.900 61.024 -2.215 6.053 -99.200 -91.000 HIS 311 0.900 50.166 -33.384 5.545 -99.200 -91.000 PHE 314 1.000 41.650 -28.876 5.653 -99.200 -91.000 TYR 319 0.840 29.683 -18.598 12.759 -99.200 -91.000 HIS 329 0.900 21.980 -13.459 0.507 -99.200 -91.000 PHE 332 1.000 28.504 -25.058 2.922 -99.200 -91.000 PHE 333 1.000 22.365 -28.514 -1.105 -99.200 -91.000 TYR 336 0.840 30.180 -23.641 -0.968 -99.200 -91.000 PHE 340 1.000 38.324 -24.633 2.138 -99.200 -91.000 TYR 341 0.840 41.216 -16.785 0.587 -99.200 -91.000 PHE 342 1.000 44.167 -23.723 4.527 -99.200 -91.000 PHE 368 1.000 32.953 -28.325 6.122 -99.200 -91.000 PHE 384 1.000 39.635 -23.699 7.543 -99.200 -91.000