============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 6 1.000 11.977 -8.168 12.113 -99.200 -91.000 PHE 10 1.000 13.299 -2.202 10.811 -99.200 -91.000 TRP 14 1.040 14.909 2.910 9.317 -99.200 -91.000 TRP6 14 1.020 16.461 4.369 10.326 -99.200 -91.000 TRP 18 1.040 15.898 6.790 6.712 -99.200 -91.000 TRP6 18 1.020 15.189 9.008 6.321 -99.200 -91.000 HIS 21 0.900 20.315 10.268 -0.449 -99.200 -91.000 HIS 29 0.900 12.007 -1.216 5.231 -99.200 -91.000 TYR 30 0.840 8.751 3.442 9.333 -99.200 -91.000 PHE 34 1.000 4.966 5.638 10.069 -99.200 -91.000 TYR 58 0.840 10.288 15.185 10.016 -99.200 -91.000 TRP 59 1.040 10.777 10.557 8.091 -99.200 -91.000 TRP6 59 1.020 9.829 8.421 8.327 -99.200 -91.000 HIS 69 0.900 26.382 7.129 4.432 -99.200 -91.000 PHE 70 1.000 19.910 8.545 8.594 -99.200 -91.000 TRP 72 1.040 24.127 -0.386 12.268 -99.200 -91.000 TRP6 72 1.020 25.675 -2.125 12.532 -99.200 -91.000 HIS 85 0.900 24.081 4.990 18.902 -99.200 -91.000 TYR 86 0.840 20.310 7.011 12.785 -99.200 -91.000 PHE 98 1.000 13.270 1.794 13.594 -99.200 -91.000 HIS 99 0.900 7.931 0.117 20.809 -99.200 -91.000 PHE 100 1.000 9.879 -3.963 13.961 -99.200 -91.000 HIS 112 0.900 14.712 7.932 21.943 -99.200 -91.000 TYR 113 0.840 17.487 13.026 16.261 -99.200 -91.000