============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. TYR 2 0.840 44.138 51.865 22.703 -99.200 -91.000 TRP 4 1.040 37.710 55.679 24.121 -99.200 -91.000 TRP6 4 1.020 36.451 53.681 24.308 -99.200 -91.000 TRP 10 1.040 23.276 59.348 36.437 -99.200 -91.000 TRP6 10 1.020 20.980 59.669 36.946 -99.200 -91.000 TYR 17 0.840 29.941 63.149 37.561 -99.200 -91.000 PHE 20 1.000 30.085 58.607 33.650 -99.200 -91.000 PHE 23 1.000 31.927 51.937 33.705 -99.200 -91.000 PHE 40 1.000 35.146 65.634 30.366 -99.200 -91.000 PHE 49 1.000 17.406 67.118 26.219 -99.200 -91.000 PHE 52 1.000 22.381 60.317 17.871 -99.200 -91.000 PHE 66 1.000 18.610 59.251 32.421 -99.200 -91.000 TYR 69 0.840 17.472 62.334 27.920 -99.200 -91.000 TRP 70 1.040 20.292 59.329 22.039 -99.200 -91.000 TRP6 70 1.020 20.731 61.565 22.675 -99.200 -91.000 PHE 79 1.000 8.782 50.952 20.160 -99.200 -91.000 TYR 83 0.840 7.195 50.187 25.171 -99.200 -91.000 TRP 93 1.040 12.388 46.961 29.883 -99.200 -91.000 TRP6 93 1.020 12.398 47.782 27.665 -99.200 -91.000 TRP 96 1.040 13.276 42.740 23.691 -99.200 -91.000 TRP6 96 1.020 14.440 44.665 22.954 -99.200 -91.000 PHE 97 1.000 18.308 46.429 25.634 -99.200 -91.000 TYR 98 0.840 22.694 42.032 27.912 -99.200 -91.000 PHE 110 1.000 22.028 53.854 19.534 -99.200 -91.000 PHE 116 1.000 29.889 48.271 19.876 -99.200 -91.000 TYR 117 0.840 22.551 50.083 23.230 -99.200 -91.000 HIS 123 0.900 17.654 55.702 36.398 -99.200 -91.000 HIS 129 0.900 9.723 65.134 42.767 -99.200 -91.000 PHE 137 1.000 -6.822 59.625 32.181 -99.200 -91.000 PHE 140 1.000 -1.473 62.723 35.308 -99.200 -91.000 PHE 156 1.000 2.757 61.534 31.777 -99.200 -91.000 TYR 172 0.840 14.968 74.592 42.834 -99.200 -91.000 PHE 185 1.000 16.151 64.216 35.731 -99.200 -91.000 TYR 192 0.840 16.085 65.494 49.617 -99.200 -91.000 PHE 196 1.000 13.554 67.950 40.195 -99.200 -91.000 HIS 197 0.900 14.144 68.578 48.582 -99.200 -91.000 TYR 202 0.840 0.525 68.462 46.848 -99.200 -91.000 HIS 214 0.900 2.529 57.908 32.256 -99.200 -91.000 PHE 222 1.000 28.915 53.792 30.117 -99.200 -91.000 TRP 229 1.040 33.433 49.081 19.566 -99.200 -91.000 TRP6 229 1.020 33.503 48.714 21.901 -99.200 -91.000 PHE 240 1.000 33.619 50.778 27.873 -99.200 -91.000 HIS 245 0.900 25.372 42.341 31.057 -99.200 -91.000 TYR 247 0.840 28.053 52.258 35.812 -99.200 -91.000 TRP 249 1.040 22.336 43.978 36.255 -99.200 -91.000 TRP6 249 1.020 20.026 44.190 36.775 -99.200 -91.000 HIS 251 0.900 23.189 53.852 37.260 -99.200 -91.000 TYR 252 0.840 17.820 48.187 39.813 -99.200 -91.000 TRP 263 1.040 10.907 56.270 48.770 -99.200 -91.000 TRP6 263 1.020 9.558 57.602 47.345 -99.200 -91.000 TYR 266 0.840 11.538 63.264 47.865 -99.200 -91.000 PHE 284 1.000 -2.169 58.225 32.750 -99.200 -91.000 TRP 292 1.040 2.480 50.572 24.213 -99.200 -91.000 TRP6 292 1.020 1.818 48.463 25.049 -99.200 -91.000 PHE 293 1.000 0.071 47.487 18.110 -99.200 -91.000 TRP 295 1.040 5.879 57.138 19.286 -99.200 -91.000 TRP6 295 1.020 7.929 58.305 19.124 -99.200 -91.000 TYR 301 0.840 17.801 49.283 12.378 -99.200 -91.000 PHE 306 1.000 4.759 46.972 19.832 -99.200 -91.000 TYR 312 0.840 9.929 38.988 27.829 -99.200 -91.000 TYR 318 0.840 4.049 42.333 32.244 -99.200 -91.000