============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TRP 3 1.040 89.654 65.278 25.678 -99.200 -91.000 TRP6 3 1.020 90.732 65.932 27.674 -99.200 -91.000 TYR 21 0.840 81.662 74.643 30.473 -99.200 -91.000 PHE 23 1.000 77.234 76.201 20.180 -99.200 -91.000 TYR 28 0.840 81.695 67.455 15.840 -99.200 -91.000 HIS 32 0.900 74.238 64.125 25.207 -99.200 -91.000 HIS 33 0.900 74.486 56.735 24.165 -99.200 -91.000 PHE 35 1.000 67.306 55.928 33.552 -99.200 -91.000 PHE 43 1.000 70.955 64.310 33.469 -99.200 -91.000 PHE 44 1.000 72.371 58.308 37.571 -99.200 -91.000 PHE 49 1.000 85.059 66.785 25.546 -99.200 -91.000 PHE 55 1.000 89.974 70.456 26.554 -99.200 -91.000 PHE 60 1.000 85.351 70.760 29.810 -99.200 -91.000 PHE 71 1.000 71.391 72.525 36.414 -99.200 -91.000 PHE 74 1.000 83.344 68.414 36.492 -99.200 -91.000 HIS 81 0.900 92.884 57.428 33.010 -99.200 -91.000 HIS 93 0.900 87.779 31.007 38.578 -99.200 -91.000 TYR 100 0.840 93.030 35.801 25.917 -99.200 -91.000 HIS 117 0.900 96.339 31.396 50.903 -99.200 -91.000 HIS 125 0.900 109.088 35.874 37.467 -99.200 -91.000 TRP 126 1.040 104.365 33.066 31.171 -99.200 -91.000 TRP6 126 1.020 102.159 32.821 30.369 -99.200 -91.000 HIS 127 0.900 100.108 36.874 32.541 -99.200 -91.000 TYR 131 0.840 101.868 36.763 43.973 -99.200 -91.000 TYR 132 0.840 103.838 44.175 45.933 -99.200 -91.000 HIS 133 0.900 102.178 34.908 50.953 -99.200 -91.000 PHE 134 1.000 101.716 42.713 51.154 -99.200 -91.000 TYR 165 0.840 92.198 39.071 49.297 -99.200 -91.000 TRP 179 1.040 88.239 53.415 45.258 -99.200 -91.000 TRP6 179 1.020 90.522 52.852 45.508 -99.200 -91.000 HIS 184 0.900 78.280 36.964 44.893 -99.200 -91.000 HIS 185 0.900 78.359 30.556 44.483 -99.200 -91.000 PHE 191 1.000 72.992 24.862 50.250 -99.200 -91.000 TYR 197 0.840 79.571 26.044 41.712 -99.200 -91.000 HIS 198 0.900 79.811 18.180 45.246 -99.200 -91.000 TYR 201 0.840 74.655 15.915 39.847 -99.200 -91.000 HIS 212 0.900 79.518 42.352 45.268 -99.200 -91.000 TYR 213 0.840 81.130 49.897 41.306 -99.200 -91.000 HIS 233 0.900 70.966 15.353 30.490 -99.200 -91.000 HIS 235 0.900 77.184 20.670 31.693 -99.200 -91.000 TYR 236 0.840 78.029 13.036 36.009 -99.200 -91.000 TYR 258 0.840 78.895 46.587 31.060 -99.200 -91.000 HIS 259 0.900 85.216 51.471 37.693 -99.200 -91.000 PHE 265 1.000 77.088 57.626 34.947 -99.200 -91.000