============================================================================= 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 6 1.000 62.587 29.280 46.904 -99.200 -91.000 HIS 8 0.900 65.488 33.289 49.979 -99.200 -91.000 PHE 10 1.000 69.545 37.328 54.970 -99.200 -91.000 HIS 15 0.900 75.699 42.385 56.838 -99.200 -91.000 HIS 20 0.900 74.285 48.290 59.431 -99.200 -91.000 TYR 22 0.840 68.908 54.973 51.089 -99.200 -91.000 PHE 28 1.000 65.974 55.976 57.388 -99.200 -91.000 PHE 31 1.000 64.177 55.260 62.013 -99.200 -91.000 PHE 35 1.000 65.210 41.803 57.116 -99.200 -91.000 PHE 39 1.000 69.334 46.091 53.891 -99.200 -91.000 TRP 44 1.040 68.170 35.964 46.873 -99.200 -91.000 TRP6 44 1.020 69.526 36.087 48.797 -99.200 -91.000 TYR 52 0.840 59.685 26.881 36.329 -99.200 -91.000 HIS 68 0.900 59.008 45.349 58.245 -99.200 -91.000 TRP 94 1.040 56.205 36.081 41.858 -99.200 -91.000 TRP6 94 1.020 56.831 33.820 42.033 -99.200 -91.000 HIS 99 0.900 58.125 32.047 59.962 -99.200 -91.000 HIS 110 0.900 58.143 41.469 43.720 -99.200 -91.000 HIS 116 0.900 63.648 39.429 25.346 -99.200 -91.000 PHE 120 1.000 66.202 46.972 32.258 -99.200 -91.000