============================================================================= 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 10 1.000 64.560 20.899 13.550 -99.200 -91.000 TYR 27 0.840 78.490 35.772 7.433 -99.200 -91.000 HIS 38 0.900 83.967 37.506 -2.258 -99.200 -91.000 PHE 41 1.000 76.847 36.032 1.429 -99.200 -91.000 TRP 50 1.040 66.132 42.891 6.631 -99.200 -91.000 TRP6 50 1.020 67.789 42.608 4.962 -99.200 -91.000 HIS 69 0.900 79.460 45.961 3.525 -99.200 -91.000 TRP 72 1.040 82.153 51.317 4.149 -99.200 -91.000 TRP6 72 1.020 80.697 50.402 5.780 -99.200 -91.000 PHE 77 1.000 81.611 48.456 11.483 -99.200 -91.000 TRP 80 1.040 82.293 42.948 14.051 -99.200 -91.000 TRP6 80 1.020 81.368 44.605 15.464 -99.200 -91.000 TRP 82 1.040 80.461 38.253 13.615 -99.200 -91.000 TRP6 82 1.020 78.917 40.041 13.714 -99.200 -91.000 TYR 83 0.840 81.657 39.370 22.612 -99.200 -91.000 PHE 88 1.000 69.170 29.895 18.993 -99.200 -91.000 HIS 95 0.900 65.310 31.680 7.857 -99.200 -91.000 PHE 96 1.000 71.296 26.249 9.617 -99.200 -91.000 TRP 97 1.040 66.084 32.870 12.684 -99.200 -91.000 TRP6 97 1.020 65.899 35.197 12.317 -99.200 -91.000 HIS 103 0.900 84.198 42.531 21.692 -99.200 -91.000 PHE 108 1.000 79.900 53.623 10.471 -99.200 -91.000 TYR 111 0.840 78.735 59.867 12.181 -99.200 -91.000 TYR 115 0.840 85.576 48.227 21.743 -99.200 -91.000 TYR 116 0.840 78.536 48.805 16.705 -99.200 -91.000 HIS 119 0.900 72.573 39.832 22.171 -99.200 -91.000 PHE 120 1.000 75.765 42.911 15.863 -99.200 -91.000 HIS 122 0.900 74.805 38.228 12.510 -99.200 -91.000 PHE 124 1.000 74.203 33.695 8.779 -99.200 -91.000 PHE 137 1.000 66.560 40.953 11.548 -99.200 -91.000 PHE 140 1.000 68.081 54.929 20.761 -99.200 -91.000