============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 7 0.840 4.226 32.081 34.037 -99.200 -91.000 PHE 9 1.000 6.519 33.733 37.556 -99.200 -91.000 HIS 12 0.900 5.387 22.416 36.815 -99.200 -91.000 TYR 25 0.840 8.344 42.950 25.012 -99.200 -91.000 PHE 28 1.000 6.126 45.264 32.646 -99.200 -91.000 PHE 29 1.000 10.257 50.450 38.633 -99.200 -91.000 TYR 39 0.840 13.593 30.612 48.823 -99.200 -91.000 PHE 58 1.000 21.653 47.283 46.396 -99.200 -91.000 PHE 68 1.000 14.002 40.246 44.696 -99.200 -91.000 HIS 74 0.900 9.571 39.008 43.759 -99.200 -91.000 HIS 75 0.900 7.667 49.024 43.464 -99.200 -91.000 TYR 76 0.840 12.124 42.713 40.906 -99.200 -91.000 HIS 79 0.900 18.961 54.140 38.888 -99.200 -91.000 TRP 85 1.040 18.069 45.490 35.805 -99.200 -91.000 TRP6 85 1.020 16.206 44.839 37.138 -99.200 -91.000 TYR 86 0.840 19.000 43.658 27.622 -99.200 -91.000 HIS 87 0.900 15.378 41.604 35.281 -99.200 -91.000 TRP 89 1.040 13.512 36.336 34.926 -99.200 -91.000 TRP6 89 1.020 11.862 34.632 34.903 -99.200 -91.000 TYR 91 0.840 8.251 30.763 41.366 -99.200 -91.000 PHE 92 1.000 15.314 29.141 43.937 -99.200 -91.000 TYR 97 0.840 19.926 18.824 49.535 -99.200 -91.000 TRP 98 1.040 19.043 23.119 47.376 -99.200 -91.000 TRP6 98 1.020 18.139 24.041 45.393 -99.200 -91.000 HIS 99 0.900 14.720 25.826 52.917 -99.200 -91.000 TRP 101 1.040 24.017 24.981 51.680 -99.200 -91.000 TRP6 101 1.020 23.581 23.203 50.165 -99.200 -91.000 TRP 104 1.040 22.267 34.050 49.690 -99.200 -91.000 TRP6 104 1.020 22.376 34.652 47.404 -99.200 -91.000 PHE 108 1.000 15.609 46.875 49.765 -99.200 -91.000 PHE 113 1.000 24.767 42.841 46.589 -99.200 -91.000 PHE 114 1.000 28.115 35.668 45.997 -99.200 -91.000 HIS 120 0.900 35.584 33.453 43.533 -99.200 -91.000 HIS 123 0.900 31.865 28.939 38.395 -99.200 -91.000 PHE 124 1.000 29.541 32.394 41.964 -99.200 -91.000 PHE 128 1.000 21.119 33.750 37.733 -99.200 -91.000 TYR 141 0.840 15.083 13.021 32.550 -99.200 -91.000