============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 7 1.000 22.485 39.491 54.004 -99.200 -91.000 HIS 9 0.900 25.251 35.415 51.025 -99.200 -91.000 PHE 11 1.000 29.212 31.483 45.936 -99.200 -91.000 HIS 16 0.900 35.321 26.371 43.712 -99.200 -91.000 HIS 21 0.900 34.138 20.372 41.668 -99.200 -91.000 TYR 23 0.840 28.687 13.666 50.103 -99.200 -91.000 PHE 29 1.000 25.759 12.441 43.901 -99.200 -91.000 PHE 32 1.000 23.881 13.230 39.146 -99.200 -91.000 PHE 36 1.000 24.829 26.922 43.827 -99.200 -91.000 PHE 40 1.000 28.957 22.564 47.003 -99.200 -91.000 TRP 47 1.040 27.952 32.746 53.982 -99.200 -91.000 TRP6 47 1.020 29.291 32.583 52.031 -99.200 -91.000 TYR 56 0.840 19.410 41.520 65.189 -99.200 -91.000 HIS 72 0.900 18.564 23.309 42.945 -99.200 -91.000 TRP 98 1.040 16.053 32.472 59.175 -99.200 -91.000 TRP6 98 1.020 16.907 34.628 59.431 -99.200 -91.000 HIS 103 0.900 17.645 36.457 40.718 -99.200 -91.000 HIS 114 0.900 18.062 27.391 57.419 -99.200 -91.000 HIS 120 0.900 27.032 28.415 76.579 -99.200 -91.000 PHE 124 1.000 26.464 21.778 68.980 -99.200 -91.000