============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TYR 2 0.840 92.913 87.611 106.141 -99.200 -91.000 PHE 10 1.000 98.643 80.604 98.462 -99.200 -91.000 PHE 12 1.000 104.171 83.596 94.004 -99.200 -91.000 TRP 15 1.040 106.434 83.186 83.844 -99.200 -91.000 TRP6 15 1.020 106.240 80.905 84.405 -99.200 -91.000 TRP 19 1.040 107.617 91.048 82.449 -99.200 -91.000 TRP6 19 1.020 106.350 93.010 82.785 -99.200 -91.000 PHE 25 1.000 102.793 99.918 71.930 -99.200 -91.000 HIS 48 0.900 104.049 73.086 98.024 -99.200 -91.000 PHE 52 1.000 112.097 74.252 85.141 -99.200 -91.000 HIS 53 0.900 108.044 79.847 80.486 -99.200 -91.000 PHE 60 1.000 117.899 79.149 72.060 -99.200 -91.000 HIS 70 0.900 122.978 79.106 84.116 -99.200 -91.000 PHE 74 1.000 115.433 75.995 90.209 -99.200 -91.000 PHE 93 1.000 106.827 81.837 75.562 -99.200 -91.000 HIS 95 0.900 115.807 81.508 68.448 -99.200 -91.000 PHE 98 1.000 110.633 77.598 69.133 -99.200 -91.000 PHE 103 1.000 104.560 71.004 70.863 -99.200 -91.000 TYR 113 0.840 114.994 74.014 68.292 -99.200 -91.000 TYR 133 0.840 107.118 70.055 80.142 -99.200 -91.000 TRP 136 1.040 100.359 80.456 76.187 -99.200 -91.000 TRP6 136 1.020 101.992 82.084 75.674 -99.200 -91.000 PHE 161 1.000 99.997 69.086 73.303 -99.200 -91.000 TYR 167 0.840 110.932 61.225 76.225 -99.200 -91.000 TYR 173 0.840 110.485 60.509 82.196 -99.200 -91.000 PHE 177 1.000 102.969 65.668 78.273 -99.200 -91.000 HIS 197 0.900 87.492 76.815 71.378 -99.200 -91.000 PHE 201 1.000 94.754 69.001 70.546 -99.200 -91.000 TYR 211 0.840 98.112 64.156 76.243 -99.200 -91.000 HIS 219 0.900 96.437 83.339 79.287 -99.200 -91.000 PHE 227 1.000 89.947 80.873 85.479 -99.200 -91.000 HIS 229 0.900 79.230 80.190 84.730 -99.200 -91.000 TRP 236 1.040 80.299 67.494 84.608 -99.200 -91.000 TRP6 236 1.020 80.143 67.176 82.280 -99.200 -91.000 PHE 241 1.000 95.352 66.280 84.173 -99.200 -91.000 HIS 242 0.900 99.925 74.293 87.568 -99.200 -91.000 TYR 253 0.840 97.469 95.346 78.551 -99.200 -91.000 PHE 259 1.000 93.296 84.880 92.844 -99.200 -91.000 PHE 268 1.000 82.912 85.029 97.447 -99.200 -91.000 TRP 269 1.040 80.788 84.506 92.774 -99.200 -91.000 TRP6 269 1.020 79.464 83.480 94.444 -99.200 -91.000 TYR 279 0.840 93.525 72.839 92.038 -99.200 -91.000 HIS 284 0.900 102.174 78.760 88.132 -99.200 -91.000 PHE 285 1.000 99.084 83.156 93.565 -99.200 -91.000 PHE 287 1.000 103.002 88.368 90.541 -99.200 -91.000 PHE 295 1.000 114.603 93.727 91.175 -99.200 -91.000 TRP 299 1.040 111.138 90.597 96.261 -99.200 -91.000 TRP6 299 1.020 111.084 88.528 95.126 -99.200 -91.000 TYR 309 0.840 93.436 80.458 96.907 -99.200 -91.000 PHE 319 1.000 77.930 82.429 99.837 -99.200 -91.000 PHE 356 1.000 53.919 68.785 76.790 -99.200 -91.000 PHE 359 1.000 55.637 72.287 84.808 -99.200 -91.000 PHE 371 1.000 68.869 82.076 90.754 -99.200 -91.000 HIS 381 0.900 79.091 85.599 104.856 -99.200 -91.000