============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 8 1.000 54.772 55.513 -9.852 -99.200 -91.000 TYR 9 0.840 53.532 53.023 -4.242 -99.200 -91.000 HIS 12 0.900 50.832 55.377 -13.997 -99.200 -91.000 HIS 27 0.900 50.534 37.369 1.428 -99.200 -91.000 PHE 33 1.000 60.693 45.381 -2.398 -99.200 -91.000 PHE 41 1.000 46.851 61.411 8.306 -99.200 -91.000 HIS 54 0.900 47.033 47.651 25.277 -99.200 -91.000 PHE 56 1.000 44.039 49.846 19.750 -99.200 -91.000 PHE 66 1.000 51.044 42.404 3.921 -99.200 -91.000 HIS 69 0.900 54.051 32.601 8.005 -99.200 -91.000 TYR 77 0.840 53.167 48.581 14.986 -99.200 -91.000 PHE 81 1.000 48.243 49.035 7.722 -99.200 -91.000 PHE 83 1.000 44.016 47.858 14.919 -99.200 -91.000 PHE 103 1.000 42.774 30.731 -7.216 -99.200 -91.000 TYR 115 0.840 48.021 32.517 1.199 -99.200 -91.000 PHE 117 1.000 43.531 28.925 10.118 -99.200 -91.000 HIS 120 0.900 57.272 31.102 8.752 -99.200 -91.000 HIS 127 0.900 61.969 30.505 20.274 -99.200 -91.000 TYR 163 0.840 41.168 28.068 18.130 -99.200 -91.000 TYR 176 0.840 44.133 42.709 18.729 -99.200 -91.000 HIS 212 0.900 54.611 39.015 30.095 -99.200 -91.000 TYR 285 0.840 27.347 49.779 18.880 -99.200 -91.000 TYR 320 0.840 45.577 40.624 3.389 -99.200 -91.000 PHE 325 1.000 42.467 44.696 -6.165 -99.200 -91.000 TRP 326 1.040 42.875 50.616 -4.077 -99.200 -91.000 TRP6 326 1.020 42.587 50.520 -6.414 -99.200 -91.000 PHE 347 1.000 30.175 61.675 14.009 -99.200 -91.000 HIS 358 0.900 23.750 50.507 16.073 -99.200 -91.000