============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 2 1.000 -9.059 -22.238 8.195 -99.200 -91.000 TRP 11 1.040 7.867 -34.368 3.123 -99.200 -91.000 TRP6 11 1.020 6.126 -35.816 3.808 -99.200 -91.000 HIS 13 0.900 10.008 -29.742 3.993 -99.200 -91.000 TYR 24 0.840 20.172 -35.568 1.753 -99.200 -91.000 HIS 32 0.900 17.654 -31.209 14.259 -99.200 -91.000 TYR 33 0.840 10.387 -31.221 17.678 -99.200 -91.000 TRP 42 1.040 14.866 -29.063 23.525 -99.200 -91.000 TRP6 42 1.020 14.730 -30.499 21.634 -99.200 -91.000 TRP 53 1.040 23.522 -28.059 26.446 -99.200 -91.000 TRP6 53 1.020 25.249 -28.406 28.051 -99.200 -91.000 TYR 54 0.840 19.561 -28.668 22.502 -99.200 -91.000 TYR 57 0.840 26.988 -24.549 26.175 -99.200 -91.000 HIS 65 0.900 23.360 -19.960 6.015 -99.200 -91.000 TRP 68 1.040 22.847 -22.627 10.836 -99.200 -91.000 TRP6 68 1.020 25.062 -22.738 9.999 -99.200 -91.000 PHE 71 1.000 25.424 -29.760 5.145 -99.200 -91.000 TYR 79 0.840 19.109 -47.251 9.121 -99.200 -91.000 TYR 82 0.840 26.470 -45.603 7.430 -99.200 -91.000 TYR 92 0.840 38.039 -54.657 0.692 -99.200 -91.000 PHE 97 1.000 39.423 -57.387 10.033 -99.200 -91.000 PHE 100 1.000 45.523 -59.986 3.983 -99.200 -91.000 HIS 105 0.900 49.205 -59.797 8.111 -99.200 -91.000 TRP 113 1.040 53.498 -54.766 12.839 -99.200 -91.000 TRP6 113 1.020 53.932 -52.459 12.570 -99.200 -91.000 HIS 115 0.900 56.789 -56.798 21.991 -99.200 -91.000 TYR 121 0.840 45.526 -51.461 15.138 -99.200 -91.000 TYR 126 0.840 40.987 -46.880 26.136 -99.200 -91.000 PHE 128 1.000 40.428 -45.197 15.524 -99.200 -91.000 HIS 129 0.900 33.328 -44.710 23.227 -99.200 -91.000 TYR 137 0.840 27.760 -31.331 22.623 -99.200 -91.000 TRP 161 1.040 36.872 -45.544 11.183 -99.200 -91.000 TRP6 161 1.020 37.591 -43.282 11.283 -99.200 -91.000 HIS 164 0.900 37.036 -51.622 10.755 -99.200 -91.000 TYR 167 0.840 37.946 -59.946 14.168 -99.200 -91.000 HIS 170 0.900 40.318 -62.247 20.889 -99.200 -91.000 TYR 176 0.840 53.045 -61.927 17.154 -99.200 -91.000 HIS 184 0.900 49.616 -54.786 30.171 -99.200 -91.000 TRP 189 1.040 42.873 -42.705 26.606 -99.200 -91.000 TRP6 189 1.020 43.106 -41.548 24.560 -99.200 -91.000 TRP 195 1.040 48.879 -44.088 23.213 -99.200 -91.000 TRP6 195 1.020 47.555 -44.072 21.249 -99.200 -91.000 PHE 209 1.000 30.144 -29.305 27.342 -99.200 -91.000 TRP 211 1.040 25.900 -24.906 16.071 -99.200 -91.000 TRP6 211 1.020 26.609 -25.732 13.951 -99.200 -91.000 PHE 215 1.000 31.501 -28.434 11.088 -99.200 -91.000 PHE 231 1.000 42.619 -43.582 10.348 -99.200 -91.000 TRP 239 1.040 55.906 -51.122 1.828 -99.200 -91.000 TRP6 239 1.020 58.073 -50.184 1.874 -99.200 -91.000 HIS 260 0.900 33.744 -39.681 8.906 -99.200 -91.000 TRP 263 1.040 30.018 -34.802 7.359 -99.200 -91.000 TRP6 263 1.020 29.470 -33.083 8.899 -99.200 -91.000 HIS 270 0.900 24.152 -23.616 3.910 -99.200 -91.000 HIS 278 0.900 37.768 -16.725 6.073 -99.200 -91.000 TRP 284 1.040 35.37