============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TYR 4 0.840 90.455 46.165 -4.166 -99.200 -91.000 TYR 6 0.840 99.983 50.605 -0.145 -99.200 -91.000 TYR 11 0.840 99.953 66.230 5.131 -99.200 -91.000 TYR 14 0.840 94.237 60.030 4.782 -99.200 -91.000 TRP 15 1.040 93.617 64.576 7.134 -99.200 -91.000 TRP6 15 1.020 92.693 63.209 8.835 -99.200 -91.000 PHE 35 1.000 93.522 69.434 7.210 -99.200 -91.000 HIS 43 0.900 116.854 70.196 11.510 -99.200 -91.000 HIS 45 0.900 119.326 66.870 11.536 -99.200 -91.000 PHE 48 1.000 116.901 59.441 7.579 -99.200 -91.000 PHE 52 1.000 113.160 56.522 5.282 -99.200 -91.000 TYR 54 0.840 104.371 61.587 6.325 -99.200 -91.000 TRP 78 1.040 129.092 67.495 7.756 -99.200 -91.000 TRP6 78 1.020 131.291 67.604 6.887 -99.200 -91.000 TYR 80 0.840 126.607 72.085 4.918 -99.200 -91.000 PHE 96 1.000 112.315 50.493 7.180 -99.200 -91.000 PHE 107 1.000 118.251 55.459 3.101 -99.200 -91.000 PHE 123 1.000 119.298 69.198 -2.163 -99.200 -91.000 TYR 130 0.840 122.700 72.393 -5.184 -99.200 -91.000 HIS 138 0.900 103.948 69.379 -2.100 -99.200 -91.000 PHE 142 1.000 104.711 54.094 -0.334 -99.200 -91.000 HIS 149 0.900 88.870 48.309 -16.014 -99.200 -91.000 PHE 159 1.000 94.455 61.818 -7.295 -99.200 -91.000 HIS 160 0.900 102.971 60.485 -8.504 -99.200 -91.000 PHE 161 1.000 95.822 52.138 -8.270 -99.200 -91.000 PHE 183 1.000 91.754 58.909 -4.244 -99.200 -91.000 HIS 195 0.900 102.342 44.184 11.644 -99.200 -91.000 TYR 206 0.840 107.721 62.650 28.866 -99.200 -91.000 HIS 207 0.900 103.964 70.457 27.749 -99.200 -91.000 PHE 210 1.000 107.283 78.729 21.704 -99.200 -91.000 HIS 230 0.900 115.968 51.378 17.220 -99.200 -91.000 PHE 233 1.000 108.871 53.993 17.564 -99.200 -91.000 TYR 236 0.840 102.537 52.293 14.410 -99.200 -91.000 PHE 240 1.000 101.815 58.430 12.242 -99.200 -91.000 TYR 245 0.840 95.131 65.680 16.931 -99.200 -91.000 TYR 247 0.840 87.168 69.662 22.116 -99.200 -91.000 TYR 248 0.840 84.092 61.910 21.985 -99.200 -91.000 TYR 254 0.840 87.004 60.214 25.804 -99.200 -91.000 TYR 261 0.840 88.972 69.743 15.843 -99.200 -91.000 HIS 265 0.900 104.794 62.836 11.044 -99.200 -91.000 TRP 270 1.040 106.980 65.702 17.724 -99.200 -91.000 TRP6 270 1.020 105.194 67.248 17.957 -99.200 -91.000 TRP 271 1.040 107.424 59.109 13.005 -99.200 -91.000 TRP6 271 1.020 109.416 58.460 11.896 -99.200 -91.000 TYR 285 0.840 93.545 73.935 22.950 -99.200 -91.000 PHE 287 1.000 98.628 75.526 14.639 -99.200 -91.000 PHE 290 1.000 94.623 70.906 14.924 -99.200 -91.000 TYR 297 0.840 87.526 64.414 29.760 -99.200 -91.000 TYR 298 0.840 91.194 67.438 22.186 -99.200 -91.000 TYR 307 0.840 102.126 48.058 12.052 -99.200 -91.000 PHE 316 1.000 95.654 67.243 25.008 -99.200 -91.000 TYR 320 0.840 93.634 78.681 39.806 -99.200 -91.000 PHE 351 1.000 111.911 73.042 40.934 -99.200 -91.000 PHE 375 1.000 109.651 74.583 52.515 -99.200 -91.000 TYR 381 0.840 113.730 76.618 49.223 -99.200 -91.000 PHE 387 1.000 95.998 74.542 40.868 -99.200 -91.000 PHE 390 1.000 90.888 74.933 37.292 -99.200 -91.000