============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 8 1.040 15.749 -2.756 44.046 -99.200 -91.000 TRP6 8 1.020 14.548 -4.207 45.482 -99.200 -91.000 TRP 24 1.040 19.213 4.138 36.193 -99.200 -91.000 TRP6 24 1.020 20.227 2.501 37.526 -99.200 -91.000 PHE 33 1.000 10.393 7.043 43.803 -99.200 -91.000 HIS 40 0.900 0.562 4.675 49.368 -99.200 -91.000 TRP 49 1.040 17.058 14.672 53.551 -99.200 -91.000 TRP6 49 1.020 14.818 15.336 53.108 -99.200 -91.000 PHE 73 1.000 20.241 14.695 58.471 -99.200 -91.000 TYR 90 0.840 8.254 9.797 63.166 -99.200 -91.000 TRP 98 1.040 4.959 2.159 48.583 -99.200 -91.000 TRP6 98 1.020 5.468 0.140 47.497 -99.200 -91.000 TYR 106 0.840 16.077 -0.133 48.749 -99.200 -91.000 HIS 112 0.900 10.785 -4.388 60.126 -99.200 -91.000 TRP 141 1.040 10.847 -11.592 49.123 -99.200 -91.000 TRP6 141 1.020 9.415 -9.742 49.423 -99.200 -91.000 TRP 148 1.040 13.956 -8.015 29.246 -99.200 -91.000 TRP6 148 1.020 15.375 -6.659 30.569 -99.200 -91.000 TYR 157 0.840 11.328 0.572 30.834 -99.200 -91.000 PHE 159 1.000 8.144 -0.746 34.945 -99.200 -91.000 HIS 160 0.900 11.956 -8.415 37.426 -99.200 -91.000 TYR 162 0.840 10.540 -10.204 42.747 -99.200 -91.000