============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. TYR 5 0.840 30.842 38.953 83.423 -99.200 -91.000 HIS 23 0.900 38.114 46.490 80.829 -99.200 -91.000 PHE 35 1.000 41.835 18.270 95.279 -99.200 -91.000 TYR 39 0.840 47.157 12.771 103.809 -99.200 -91.000 TRP 44 1.040 55.119 7.286 100.455 -99.200 -91.000 TRP6 44 1.020 54.891 5.577 98.841 -99.200 -91.000 HIS 47 0.900 46.245 16.342 95.558 -99.200 -91.000 TRP 53 1.040 38.124 16.351 84.043 -99.200 -91.000 TRP6 53 1.020 38.382 18.363 82.911 -99.200 -91.000 TRP 89 1.040 47.437 12.155 80.368 -99.200 -91.000 TRP6 89 1.020 48.569 14.016 81.285 -99.200 -91.000 TYR 98 0.840 51.185 5.657 92.116 -99.200 -91.000 TRP 103 1.040 52.353 20.927 96.942 -99.200 -91.000 TRP6 103 1.020 53.038 21.789 99.017 -99.200 -91.000 HIS 114 0.900 70.949 6.616 96.632 -99.200 -91.000 TYR 123 0.840 73.781 20.013 85.342 -99.200 -91.000 TYR 135 0.840 58.359 22.247 97.081 -99.200 -91.000 PHE 136 1.000 61.831 21.591 94.124 -99.200 -91.000 TRP 143 1.040 58.206 6.012 93.723 -99.200 -91.000 TRP6 143 1.020 56.053 5.083 93.423 -99.200 -91.000 HIS 147 0.900 54.307 1.354 91.808 -99.200 -91.000 PHE 162 1.000 55.954 16.014 83.951 -99.200 -91.000 TRP 168 1.040 44.666 15.958 85.153 -99.200 -91.000 TRP6 168 1.020 44.239 13.964 83.933 -99.200 -91.000 TRP 171 1.040 46.152 15.652 76.896 -99.200 -91.000 TRP6 171 1.020 44.755 13.855 77.420 -99.200 -91.000 HIS 179 0.900 51.653 16.714 77.136 -99.200 -91.000 TYR 183 0.840 58.876 29.904 78.740 -99.200 -91.000 PHE 192 1.000 61.916 25.066 81.012 -99.200 -91.000 HIS 195 0.900 70.310 30.144 84.237 -99.200 -91.000 TRP 199 1.040 61.119 19.950 78.087 -99.200 -91.000 TRP6 199 1.020 59.992 20.051 80.170 -99.200 -91.000 TYR 224 0.840 48.714 29.015 77.239 -99.200 -91.000 PHE 244 1.000 51.168 39.162 85.917 -99.200 -91.000 TYR 258 0.840 51.657 35.614 106.181 -99.200 -91.000 PHE 263 1.000 53.848 27.674 99.338 -99.200 -91.000 TYR 293 0.840 65.000 33.970 84.919 -99.200 -91.000 PHE 300 1.000 58.123 22.920 102.524 -99.200 -91.000 TRP 308 1.040 50.594 19.829 117.290 -99.200 -91.000 TRP6 308 1.020 51.757 21.116 118.888 -99.200 -91.000 TYR 320 0.840 37.086 30.216 124.210 -99.200 -91.000 TYR 324 0.840 39.552 34.712 123.992 -99.200 -91.000 PHE 325 1.000 42.597 30.894 123.843 -99.200 -91.000 TYR 336 0.840 62.214 32.867 121.006 -99.200 -91.000 PHE 341 1.000 54.376 20.715 114.573 -99.200 -91.000 TYR 348 0.840 66.698 27.518 108.934 -99.200 -91.000 TRP 349 1.040 65.847 24.203 101.354 -99.200 -91.000 TRP6 349 1.020 63.868 23.514 100.281 -99.200 -91.000 TYR 352 0.840 67.522 13.155 108.192 -99.200 -91.000 PHE 358 1.000 64.149 25.025 121.526 -99.200 -91.000 HIS 368 0.900 52.878 33.421 129.159 -99.200 -91.000 TYR 379 0.840 60.219 35.238 116.279 -99.200 -91.000 HIS 397 0.900 59.453 51.619 103.059 -99.200 -91.000 PHE 410 1.000 50.051 38.746 118.195 -99.200 -91.000 PHE 414 1.000