============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 5 1.000 8.964 84.636 36.824 -99.200 -91.000 PHE 7 1.000 4.706 86.306 38.825 -99.200 -91.000 HIS 10 0.900 1.419 87.834 29.359 -99.200 -91.000 TYR 11 0.840 8.096 84.926 25.230 -99.200 -91.000 HIS 20 0.900 9.126 86.389 30.253 -99.200 -91.000 TYR 21 0.840 4.792 91.650 28.042 -99.200 -91.000 PHE 34 1.000 6.725 95.771 40.045 -99.200 -91.000 HIS 36 0.900 16.294 92.619 34.607 -99.200 -91.000 TYR 43 0.840 13.665 83.520 40.419 -99.200 -91.000 TRP 45 1.040 11.495 93.590 39.534 -99.200 -91.000 TRP6 45 1.020 12.002 95.217 41.201 -99.200 -91.000 HIS 51 0.900 3.429 91.711 49.675 -99.200 -91.000 HIS 56 0.900 -2.273 100.473 41.745 -99.200 -91.000 TYR 76 0.840 23.323 92.391 24.579 -99.200 -91.000 PHE 77 1.000 29.181 100.296 24.106 -99.200 -91.000 PHE 78 1.000 21.444 103.760 30.167 -99.200 -91.000 HIS 81 0.900 20.458 96.483 28.192 -99.200 -91.000 TYR 84 0.840 16.546 95.758 21.175 -99.200 -91.000 PHE 88 1.000 8.084 95.811 27.540 -99.200 -91.000 HIS 102 0.900 18.371 96.313 42.410 -99.200 -91.000 TRP 104 1.040 23.850 99.069 34.947 -99.200 -91.000 TRP6 104 1.020 24.396 101.128 33.939 -99.200 -91.000 PHE 110 1.000 15.921 107.386 39.466 -99.200 -91.000 HIS 111 0.900 18.196 108.790 29.253 -99.200 -91.000 TRP 112 1.040 10.309 106.018 29.101 -99.200 -91.000 TRP6 112 1.020 8.270 106.556 30.208 -99.200 -91.000 PHE 128 1.000 19.082 106.495 43.739 -99.200 -91.000 TRP 135 1.040 37.760 103.050 41.343 -99.200 -91.000 TRP6 135 1.020 36.147 101.325 41.016 -99.200 -91.000 TRP 138 1.040 32.376 101.774 43.587 -99.200 -91.000 TRP6 138 1.020 31.239 99.787 42.948 -99.200 -91.000 PHE 141 1.000 30.618 93.850 49.879 -99.200 -91.000 PHE 146 1.000 31.029 95.621 41.169 -99.200 -91.000 PHE 149 1.000 33.342 92.002 38.555 -99.200 -91.000 PHE 165 1.000 28.022 91.851 38.117 -99.200 -91.000 HIS 185 0.900 13.497 79.768 38.738 -99.200 -91.000 TYR 186 0.840 18.313 85.664 40.421 -99.200 -91.000 PHE 190 1.000 22.743 86.099 31.743 -99.200 -91.000 TRP 200 1.040 33.690 92.928 30.485 -99.200 -91.000 TRP6 200 1.020 33.762 94.334 28.548 -99.200 -91.000 PHE 202 1.000 23.366 96.312 32.068 -99.200 -91.000 TYR 222 0.840 19.720 108.941 36.045 -99.200 -91.000 TRP 225 1.040 12.971 115.281 35.781 -99.200 -91.000 TRP6 225 1.020 12.170 113.263 36.736 -99.200 -91.000 HIS 227 0.900 19.396 115.947 44.054 -99.200 -91.000 PHE 236 1.000 10.602 100.162 49.427 -99.200 -91.000 TRP 237 1.040 16.864 103.390 54.327 -99.200 -91.000 TRP6 237 1.020 18.090 102.874 56.277 -99.200 -91.000 HIS 269 0.900 22.896 96.327 43.748 -99.200 -91.000 TYR 270 0.840 21.981 91.684 43.191 -99.200 -91.000 TRP 286 1.040 4.584 105.960 47.492 -99.200 -91.000 TRP6 286 1.020 5.181 105.270 45.279 -99.200 -91.000