============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TYR 14 0.840 19.323 -6.126 35.436 -99.200 -91.000 TYR 15 0.840 20.579 -8.901 27.251 -99.200 -91.000 PHE 38 1.000 21.204 3.180 20.028 -99.200 -91.000 HIS 45 0.900 35.740 -7.161 21.568 -99.200 -91.000 PHE 47 1.000 35.758 -10.942 25.483 -99.200 -91.000 HIS 49 0.900 27.300 -14.185 21.673 -99.200 -91.000 TYR 51 0.840 30.231 -7.066 12.789 -99.200 -91.000 TYR 52 0.840 24.485 0.165 12.488 -99.200 -91.000 TYR 60 0.840 25.917 4.954 8.753 -99.200 -91.000 TYR 68 0.840 38.142 8.259 24.948 -99.200 -91.000 TYR 71 0.840 30.743 3.962 28.900 -99.200 -91.000 TRP 76 1.040 31.923 3.106 23.690 -99.200 -91.000 TRP6 76 1.020 31.253 4.858 22.240 -99.200 -91.000 HIS 89 0.900 9.539 -8.517 22.597 -99.200 -91.000 PHE 108 1.000 31.020 -0.681 26.031 -99.200 -91.000 PHE 109 1.000 31.575 -4.127 22.534 -99.200 -91.000 TRP 115 1.040 25.868 -6.203 27.652 -99.200 -91.000 TRP6 115 1.020 27.629 -4.708 27.154 -99.200 -91.000 TYR 123 0.840 17.857 14.463 32.075 -99.200 -91.000 PHE 136 1.000 16.023 5.426 21.457 -99.200 -91.000 PHE 137 1.000 12.650 8.270 27.179 -99.200 -91.000 HIS 145 0.900 1.417 11.962 18.898 -99.200 -91.000 PHE 150 1.000 14.125 6.006 31.594 -99.200 -91.000 HIS 169 0.900 -0.441 2.273 38.809 -99.200 -91.000 TYR 172 0.840 3.857 1.011 41.833 -99.200 -91.000 TRP 177 1.040 7.297 7.051 49.877 -99.200 -91.000 TRP6 177 1.020 6.811 8.909 51.238 -99.200 -91.000 TYR 178 0.840 7.120 10.203 42.049 -99.200 -91.000 TRP 185 1.040 24.624 16.546 36.249 -99.200 -91.000 TRP6 185 1.020 26.965 16.716 36.505 -99.200 -91.000 TYR 186 0.840 26.912 11.893 35.452 -99.200 -91.000 TYR 187 0.840 17.900 10.024 34.384 -99.200 -91.000 TYR 208 0.840 25.650 10.755 54.386 -99.200 -91.000 TYR 210 0.840 34.271 14.980 47.292 -99.200 -91.000 PHE 229 1.000 34.583 1.193 50.843 -99.200 -91.000 PHE 245 1.000 32.894 -12.254 56.616 -99.200 -91.000 PHE 249 1.000 33.196 -9.788 51.900 -99.200 -91.000 TRP 250 1.040 35.379 -6.533 55.252 -99.200 -91.000 TRP6 250 1.020 33.031 -6.450 55.493 -99.200 -91.000 TRP 258 1.040 29.322 -18.132 54.762 -99.200 -91.000 TRP6 258 1.020 29.075 -16.010 53.750 -99.200 -91.000 TRP 265 1.040 21.062 -14.894 53.102 -99.200 -91.000 TRP6 265 1.020 22.294 -13.715 51.461 -99.200 -91.000 PHE 268 1.000 27.409 -10.447 55.910 -99.200 -91.000 TYR 274 0.840 16.649 7.664 56.563 -99.200 -91.000 PHE 284 1.000 12.101 8.735 48.785 -99.200 -91.000 TYR 293 0.840 24.963 -5.331 52.355 -99.200 -91.000 TYR 308 0.840 26.512 -14.999 48.487 -99.200 -91.000 PHE 310 1.000 31.081 -4.683 51.176 -99.200 -91.000 PHE 329 1.000 14.498 -0.707 46.722 -99.200 -91.000 TYR 330 0.840 7.818 0.397 38.301 -99.200 -91.000 PHE 333 1.000 15.691 6.097 36.164 -99.200 -91.000 PHE 342 1.000 14.640 5.451 44.070 -99.200 -91.000 HIS 348 0.900 8.881 -7.895 47.980 -99.200 -91.000 HIS 350 0.900 10.139 -11.913 50.259 -99.200 -91.000 PHE 353 1.000 14.012 -14.723 60.920 -99.200 -91.000 PHE 362 1.000 11.804 7.888 57.959 -99.200 -91.000 TYR 372 0.840 31.454 18.900 47.663 -99.200 -91.000