============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 3 1.000 -8.683 9.974 45.213 -99.200 -91.000 HIS 15 0.900 -0.918 13.536 62.709 -99.200 -91.000 TYR 20 0.840 -3.135 8.857 45.029 -99.200 -91.000 PHE 21 1.000 -3.767 17.066 45.576 -99.200 -91.000 HIS 27 0.900 5.369 31.857 39.046 -99.200 -91.000 HIS 42 0.900 1.382 18.564 44.104 -99.200 -91.000 HIS 48 0.900 -0.168 20.546 59.709 -99.200 -91.000 TYR 58 0.840 8.254 23.785 65.405 -99.200 -91.000 PHE 63 1.000 4.409 24.038 56.743 -99.200 -91.000 TYR 66 0.840 12.190 28.494 57.532 -99.200 -91.000 PHE 72 1.000 14.804 8.366 49.492 -99.200 -91.000 HIS 76 0.900 4.936 -3.983 47.505 -99.200 -91.000 PHE 86 1.000 7.020 14.802 48.473 -99.200 -91.000 HIS 96 0.900 1.004 21.704 50.028 -99.200 -91.000 TYR 97 0.840 7.762 20.794 54.150 -99.200 -91.000 PHE 103 1.000 3.255 7.037 41.370 -99.200 -91.000 TYR 110 0.840 5.248 2.374 42.603 -99.200 -91.000 PHE 114 1.000 5.768 11.296 52.144 -99.200 -91.000 HIS 121 0.900 23.661 23.275 63.340 -99.200 -91.000 TYR 124 0.840 13.267 27.693 62.442 -99.200 -91.000 HIS 127 0.900 14.525 33.202 71.417 -99.200 -91.000 PHE 138 1.000 14.793 22.182 64.633 -99.200 -91.000 TRP 139 1.040 14.643 15.439 62.705 -99.200 -91.000 TRP6 139 1.020 12.966 17.058 63.104 -99.200 -91.000 TRP 147 1.040 1.873 5.776 54.764 -99.200 -91.000 TRP6 147 1.020 3.072 7.800 54.428 -99.200 -91.000 PHE 150 1.000 0.258 5.283 46.421 -99.200 -91.000 TRP 152 1.040 0.429 4.945 39.545 -99.200 -91.000 TRP6 152 1.020 -0.980 6.854 39.643 -99.200 -91.000 TRP 157 1.040 -6.551 12.628 38.589 -99.200 -91.000 TRP6 157 1.020 -5.369 11.515 40.312 -99.200 -91.000