============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 4 1.000 35.860 27.458 -12.034 -99.200 -91.000 TYR 8 0.840 44.271 33.689 -3.409 -99.200 -91.000 TYR 20 0.840 43.279 41.180 -6.463 -99.200 -91.000 TRP 21 1.040 36.250 36.884 -6.558 -99.200 -91.000 TRP6 21 1.020 35.131 35.663 -4.886 -99.200 -91.000 HIS 42 0.900 30.551 34.102 -16.744 -99.200 -91.000 TYR 63 0.840 40.601 31.396 26.293 -99.200 -91.000 HIS 76 0.900 49.379 19.911 6.548 -99.200 -91.000 TYR 79 0.840 35.114 22.999 2.654 -99.200 -91.000 TRP 98 1.040 29.665 27.283 17.149 -99.200 -91.000 TRP6 98 1.020 31.851 26.457 17.495 -99.200 -91.000 PHE 100 1.000 31.717 21.645 20.637 -99.200 -91.000 HIS 104 0.900 36.251 28.271 24.532 -99.200 -91.000 PHE 112 1.000 48.076 29.140 4.740 -99.200 -91.000 HIS 116 0.900 41.968 18.941 -3.335 -99.200 -91.000 TRP 123 1.040 38.170 32.943 2.103 -99.200 -91.000 TRP6 123 1.020 38.061 35.030 3.212 -99.200 -91.000 PHE 124 1.000 34.017 25.014 8.053 -99.200 -91.000 TYR 126 0.840 37.101 36.053 8.152 -99.200 -91.000 HIS 140 0.900 40.473 29.124 21.943 -99.200 -91.000 HIS 146 0.900 53.577 22.648 6.326 -99.200 -91.000 TYR 157 0.840 57.548 21.380 2.838 -99.200 -91.000 HIS 159 0.900 47.696 20.847 -5.420 -99.200 -91.000 TYR 162 0.840 46.390 26.632 -3.704 -99.200 -91.000 TYR 173 0.840 50.306 29.888 -1.261 -99.200 -91.000 TYR 177 0.840 47.124 32.810 1.606 -99.200 -91.000 TRP 186 1.040 40.883 34.857 11.050 -99.200 -91.000 TRP6 186 1.020 41.126 32.855 9.847 -99.200 -91.000 TYR 201 0.840 43.874 22.261 23.988 -99.200 -91.000 HIS 203 0.900 51.393 21.954 13.814 -99.200 -91.000 TRP 210 1.040 57.901 27.065 27.884 -99.200 -91.000 TRP6 210 1.020 56.841 28.322 26.218 -99.200 -91.000 TYR 224 0.840 55.785 31.225 18.271 -99.200 -91.000 PHE 243 1.000 62.521 26.919 22.312 -99.200 -91.000 PHE 245 1.000 58.944 32.549 14.331 -99.200 -91.000 PHE 246 1.000 63.852 28.929 12.158 -99.200 -91.000 TRP 252 1.040 59.199 23.936 12.466 -99.200 -91.000 TRP6 252 1.020 59.323 22.765 10.444 -99.200 -91.000 TYR 253 0.840 60.139 18.457 21.523 -99.200 -91.000 TYR 256 0.840 55.446 16.590 23.972 -99.200 -91.000 PHE 257 1.000 53.640 12.621 18.381 -99.200 -91.000 PHE 261 1.000 59.191 13.441 25.946 -99.200 -91.000 HIS 272 0.900 57.639 25.528 33.019 -99.200 -91.000 PHE 273 1.000 54.081 24.877 29.696 -99.200 -91.000 HIS 277 0.900 44.857 14.799 30.133 -99.200 -91.000 HIS 282 0.900 55.304 19.333 13.151 -99.200 -91.000 PHE 292 1.000 55.202 9.323 26.316 -99.200 -91.000 HIS 293 0.900 50.971 5.099 31.751 -99.200 -91.000 TYR 324 0.840 35.828 11.075 7.406 -99.200 -91.000