============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TYR 3 0.840 -8.126 53.406 -18.838 -99.200 -91.000 TYR 24 0.840 -7.557 57.869 -13.643 -99.200 -91.000 TYR 41 0.840 2.218 70.014 -5.557 -99.200 -91.000 PHE 44 1.000 -10.850 67.153 -12.314 -99.200 -91.000 PHE 47 1.000 -1.423 64.994 -19.835 -99.200 -91.000 TRP 49 1.040 1.177 63.697 -10.581 -99.200 -91.000 TRP6 49 1.020 1.530 61.357 -10.352 -99.200 -91.000 TRP 56 1.040 0.048 57.497 -13.565 -99.200 -91.000 TRP6 56 1.020 -2.312 57.578 -13.774 -99.200 -91.000 PHE 59 1.000 2.121 51.057 -12.564 -99.200 -91.000 TYR 64 0.840 -1.423 46.086 -10.116 -99.200 -91.000 PHE 75 1.000 -6.083 72.641 -7.200 -99.200 -91.000 PHE 81 1.000 -2.190 72.853 2.046 -99.200 -91.000 HIS 84 0.900 4.604 68.831 5.690 -99.200 -91.000 TRP 97 1.040 -14.915 55.252 0.631 -99.200 -91.000 TRP6 97 1.020 -14.122 55.300 -1.603 -99.200 -91.000 TRP 103 1.040 -14.504 50.024 -6.549 -99.200 -91.000 TRP6 103 1.020 -12.446 51.049 -5.978 -99.200 -91.000 PHE 111 1.000 1.553 55.295 -8.854 -99.200 -91.000 TYR 115 0.840 2.262 67.715 0.707 -99.200 -91.000 TRP 121 1.040 8.650 57.446 3.798 -99.200 -91.000 TRP6 121 1.020 9.250 55.179 4.152 -99.200 -91.000 TYR 144 0.840 15.138 70.976 12.504 -99.200 -91.000 TRP 148 1.040 9.302 72.116 5.371 -99.200 -91.000 TRP6 148 1.020 9.085 73.066 3.204 -99.200 -91.000 TYR 149 0.840 14.480 75.320 10.560 -99.200 -91.000 TRP 163 1.040 5.948 73.499 -1.642 -99.200 -91.000 TRP6 163 1.020 4.548 73.374 0.274 -99.200 -91.000 PHE 186 1.000 -0.412 85.000 -11.724 -99.200 -91.000 TRP 217 1.040 3.234 75.139 7.698 -99.200 -91.000 TRP6 217 1.020 4.728 75.237 5.859 -99.200 -91.000 HIS 225 0.900 7.559 76.314 16.825 -99.200 -91.000 TRP 232 1.040 10.285 71.833 13.386 -99.200 -91.000 TRP6 232 1.020 9.563 71.930 11.131 -99.200 -91.000 PHE 238 1.000 14.996 57.717 10.467 -99.200 -91.000 TRP 254 1.040 24.332 60.127 -7.213 -99.200 -91.000 TRP6 254 1.020 24.401 58.924 -5.164 -99.200 -91.000 TYR 255 0.840 24.966 67.025 -8.369 -99.200 -91.000 PHE 258 1.000 12.206 66.280 -0.188 -99.200 -91.000 PHE 266 1.000 18.107 50.150 0.828 -99.200 -91.000 TRP 282 1.040 17.973 61.821 -12.738 -99.200 -91.000 TRP6 282 1.020 17.223 59.805 -11.722 -99.200 -91.000 HIS 284 0.900 12.111 67.749 -5.560 -99.200 -91.000 PHE 296 1.000 26.060 64.142 -14.411 -99.200 -91.000 TYR 302 0.840 12.470 58.881 -13.516 -99.200 -91.000 HIS 311 0.900 7.885 52.413 -9.445 -99.200 -91.000 PHE 314 1.000 8.173 47.023 -4.158 -99.200 -91.000 PHE 315 1.000 3.243 49.125 -6.764 -99.200 -91.000 HIS 318 0.900 6.735 42.658 -1.843 -99.200 -91.000 PHE 335 1.000 24.883 58.098 -14.516 -99.200 -91.000 TRP 342 1.040 21.749 54.132 -15.174 -99.200 -91.000 TRP6 342 1.020 20.626 54.844 -13.204 -99.200 -91.000 TRP 348 1.040 23.277 53.877 0.970 -99.200 -91.000 TRP6 348 1.020 24.772 54.937 -0.539 -99.200 -91.000 TYR 355 0.840 32.323 54.420 6.140 -99.200 -91.000 PHE 358 1.000 41.809 61.026 0.860 -99.200 -91.000 TYR 359 0.840 44.598 62.863 8.831 -99.200 -91.000 TYR 388 0.840 36.836 81.935 7.144 -99.200 -91.000 TYR 390 0.840 29.337 85.009 7.928 -99.200 -91.000 PHE 405 1.000 10.341 75.658 -5.245 -99.200 -91.000 HIS 406 0.900 19.105 81.747 -6.191 -99.200 -91.000 HIS 419 0.900 37.645 77.672 -7.189 -99.200 -91.000 TYR 427 0.840 42.209 73.613 3.488 -99.200 -91.000 PHE 447 1.000 40.663 68.931 16.180 -99.200 -91.000 PHE 457 1.000 33.680 77.661 11.698 -99.200 -91.000 PHE 465 1.000 35.348 67.060 -15.015 -99.200 -91.000 TYR 482 0.840 20.278 74.869 16.536 -99.200 -91.000 TYR 498 0.840 33.892 75.458 21.517 -99.200 -91.000 PHE 511 1.000 36.768 62.762 -6.667 -99.200 -91.000 HIS 515 0.900 38.796 64.348 -13.781 -99.200 -91.000 PHE 526 1.000 21.142 84.809 1.406 -99.200 -91.000 TYR 529 0.840 22.146 74.544 4.190 -99.200 -91.000 HIS 555 0.900 42.837 76.870 15.680 -99.200 -91.000 HIS 560 0.900 44.977 72.015 17.889 -99.200 -91.000 HIS 563 0.900 39.572 63.595 10.265 -99.200 -91.000