============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 95 rings ring int. center anis. iso. TRP 5 1.040 63.519 14.472 92.850 -99.200 -91.000 TRP6 5 1.020 62.081 15.832 91.569 -99.200 -91.000 PHE 6 1.000 70.533 9.768 92.768 -99.200 -91.000 PHE 31 1.000 62.994 6.837 94.147 -99.200 -91.000 TRP 33 1.040 56.701 4.388 95.650 -99.200 -91.000 TRP6 33 1.020 57.079 3.863 93.378 -99.200 -91.000 HIS 40 0.900 44.360 3.942 83.308 -99.200 -91.000 TYR 41 0.840 49.307 5.186 81.265 -99.200 -91.000 HIS 42 0.900 48.960 4.782 90.460 -99.200 -91.000 TRP 49 1.040 61.770 -8.286 92.400 -99.200 -91.000 TRP6 49 1.020 63.447 -8.588 90.739 -99.200 -91.000 TRP 50 1.040 65.167 -3.123 87.311 -99.200 -91.000 TRP6 50 1.020 66.060 -4.930 86.024 -99.200 -91.000 PHE 94 1.000 73.429 20.882 91.729 -99.200 -91.000 PHE 95 1.000 64.984 18.463 87.759 -99.200 -91.000 HIS 97 0.900 66.730 18.285 81.298 -99.200 -91.000 TYR 99 0.840 64.241 14.024 77.949 -99.200 -91.000 HIS 108 0.900 57.819 22.615 81.990 -99.200 -91.000 PHE 124 1.000 73.430 19.481 85.648 -99.200 -91.000 TYR 130 0.840 73.910 14.303 69.932 -99.200 -91.000 TRP 133 1.040 67.145 21.447 73.907 -99.200 -91.000 TRP6 133 1.020 66.050 20.440 75.766 -99.200 -91.000 PHE 143 1.000 65.569 15.535 61.499 -99.200 -91.000 PHE 146 1.000 64.842 5.363 64.096 -99.200 -91.000 PHE 149 1.000 65.768 11.176 66.621 -99.200 -91.000 TRP 150 1.040 69.874 5.998 64.298 -99.200 -91.000 TRP6 150 1.020 70.531 6.736 66.469 -99.200 -91.000 TYR 158 0.840 76.509 19.213 69.563 -99.200 -91.000 PHE 185 1.000 59.736 0.590 95.894 -99.200 -91.000 TRP 201 1.040 65.054 -10.491 84.596 -99.200 -91.000 TRP6 201 1.020 65.647 -9.523 82.512 -99.200 -91.000 TRP 205 1.040 75.514 1.341 90.273 -99.200 -91.000 TRP6 205 1.020 77.803 0.902 89.770 -99.200 -91.000 PHE 215 1.000 74.580 -6.501 72.789 -99.200 -91.000 TYR 223 0.840 71.119 -6.441 68.031 -99.200 -91.000 PHE 237 1.000 68.513 -10.855 77.112 -99.200 -91.000 HIS 241 0.900 70.453 -3.659 84.238 -99.200 -91.000 HIS 243 0.900 61.322 2.853 82.894 -99.200 -91.000 PHE 244 1.000 63.026 1.539 87.245 -99.200 -91.000 PHE 253 1.000 77.129 7.070 69.691 -99.200 -91.000 HIS 254 0.900 83.816 6.133 74.235 -99.200 -91.000 TRP 263 1.040 83.961 -6.255 64.981 -99.200 -91.000 TRP6 263 1.020 81.973 -6.276 66.266 -99.200 -91.000 PHE 278 1.000 72.928 -2.594 71.001 -99.200 -91.000 TYR 287 0.840 61.176 8.936 66.020 -99.200 -91.000 TYR 290 0.840 62.981 14.493 67.565 -99.200 -91.000 PHE 293 1.000 60.992 18.604 74.592 -99.200 -91.000 HIS 295 0.900 54.062 14.889 67.741 -99.200 -91.000 TYR 297 0.840 48.195 16.075 77.034 -99.200 -91.000 HIS 299 0.900 50.236 10.008 78.072 -99.200 -91.000 HIS 306 0.900 45.744 6.443 58.844 -99.200 -91.000 PHE 309 1.000 35.255 10.646 62.398 -99.200 -91.000 PHE 310 1.000 39.337 0.174 62.190 -99.200 -91.000 TRP 312 1.040 40.337 1.547 67.058 -99.200 -91.000 TRP6 312 1.020 41.882 0.224 65.849 -99.200 -91.000 TYR 318 0.840 37.010 -10.882 69.590 -99.200 -91.000 PHE 319 1.000 42.440 -6.193 77.456 -99.200 -91.000 TRP 322 1.040 46.611 -9.845 72.952 -99.200 -91.000 TRP6 322 1.020 47.357 -8.164 74.414 -99.200 -91.000 TYR 329 0.840 45.334 -17.353 64.909 -99.200 -91.000 TRP 340 1.040 50.344 -14.854 83.970 -99.200 -91.000 TRP6 340 1.020 51.133 -17.078 84.327 -99.200 -91.000 TRP 344 1.040 62.753 -10.557 77.935 -99.200 -91.000 TRP6 344 1.020 63.510 -8.329 78.010 -99.200 -91.000 HIS 346 0.900 63.772 -11.015 70.061 -99.200 -91.000 PHE 356 1.000 45.678 -12.731 67.077 -99.200 -91.000 PHE 357 1.000 45.088 -5.412 72.097 -99.200 -91.000 TRP 365 1.040 46.474 3.338 69.874 -99.200 -91.000 TRP6 365 1.020 47.857 4.470 71.431 -99.200 -91.000 TRP 367 1.040 41.052 -0.898 76.028 -99.200 -91.000 TRP6 367 1.020 39.238 -2.378 75.635 -99.200 -91.000 TYR 371 0.840 48.330 -7.893 79.880 -99.200 -91.000 PHE 372 1.000 52.919 -5.437 75.140 -99.200 -91.000 TRP 373 1.040 52.533 1.317 83.184 -99.200 -91.000 TRP6 373 1.020 54.605 2.509 83.191 -99.200 -91.000 TRP 388 1.040 51.162 -1.351 72.609 -99.200 -91.000 TRP6 388 1.020 49.624 -2.966 71.788 -99.200 -91.000 TYR 390 0.840 56.571 0.376 63.148 -99.200 -91.000 PHE 401 1.000 44.324 -0.169 59.970 -99.200 -91.000 PHE 409 1.000 51.892 -18.232 55.825 -99.200 -91.000 TYR 412 0.840 55.144 -22.542 58.545 -99.200 -91.000 PHE 414 1.000 59.865 -13.328 63.634 -99.200 -91.000 TYR 420 0.840 58.567 -17.941 72.148 -99.200 -91.000 TRP 424 1.040 57.889 -19.210 76.711 -99.200 -91.000 TRP6 424 1.020 58.081 -18.836 79.027 -99.200 -91.000 TRP 435 1.040 49.644 -30.930 61.204 -99.200 -91.000 TRP6 435 1.020 50.604 -33.073 61.121 -99.200 -91.000 HIS 437 0.900 55.026 -22.192 64.739 -99.200 -91.000 HIS 438 0.900 49.575 -26.026 60.116 -99.200 -91.000 TRP 440 1.040 43.792 -23.951 62.193 -99.200 -91.000 TRP6 440 1.020 45.545 -22.548 62.952 -99.200 -91.000 TYR 458 0.840 46.430 -23.745 71.411 -99.200 -91.000 HIS 473 0.900 39.270 -6.106 53.212 -99.200 -91.000 TRP 480 1.040 37.891 4.634 54.108 -99.200 -91.000 TRP6 480 1.020 38.117 2.628 52.904 -99.200 -91.000