============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 13 1.000 30.603 71.312 3.754 -99.200 -91.000 TYR 20 0.840 37.339 87.208 11.204 -99.200 -91.000 PHE 32 1.000 33.439 68.182 1.080 -99.200 -91.000 TYR 35 0.840 34.331 60.165 0.529 -99.200 -91.000 TRP 36 1.040 37.291 69.266 -3.831 -99.200 -91.000 TRP6 36 1.020 35.317 70.400 -4.469 -99.200 -91.000 TYR 39 0.840 35.294 58.851 -5.736 -99.200 -91.000 HIS 41 0.900 36.477 68.522 -7.441 -99.200 -91.000 HIS 65 0.900 16.392 70.239 1.451 -99.200 -91.000 TYR 75 0.840 7.628 83.047 -10.063 -99.200 -91.000 PHE 90 1.000 -0.084 92.391 -1.180 -99.200 -91.000 PHE 96 1.000 -3.558 89.659 0.654 -99.200 -91.000 HIS 102 0.900 -15.485 88.116 8.957 -99.200 -91.000 HIS 106 0.900 -19.702 89.611 9.024 -99.200 -91.000 HIS 111 0.900 -6.402 90.973 15.946 -99.200 -91.000 PHE 113 1.000 -0.783 85.436 13.264 -99.200 -91.000 HIS 122 0.900 10.923 80.846 7.885 -99.200 -91.000 HIS 124 0.900 11.204 92.197 2.343 -99.200 -91.000 HIS 126 0.900 10.495 96.514 1.738 -99.200 -91.000 HIS 127 0.900 5.964 90.076 0.633 -99.200 -91.000 TYR 129 0.840 6.910 98.233 6.221 -99.200 -91.000 TYR 144 0.840 -6.172 96.375 17.187 -99.200 -91.000 HIS 146 0.900 -1.498 90.289 17.637 -99.200 -91.000 PHE 148 1.000 4.187 85.638 14.702 -99.200 -91.000 TYR 162 0.840 14.304 94.275 10.544 -99.200 -91.000 TYR 173 0.840 1.744 102.723 4.531 -99.200 -91.000 TYR 185 0.840 13.097 78.696 21.547 -99.200 -91.000 TYR 186 0.840 9.463 81.488 23.727 -99.200 -91.000 TRP 194 1.040 2.224 70.697 20.172 -99.200 -91.000 TRP6 194 1.020 1.170 72.044 18.536 -99.200 -91.000 TYR 201 0.840 -4.383 80.319 21.432 -99.200 -91.000 TYR 206 0.840 -7.036 83.246 26.668 -99.200 -91.000 TYR 212 0.840 8.183 95.094 28.506 -99.200 -91.000 TYR 223 0.840 17.895 93.589 22.026 -99.200 -91.000 HIS 225 0.900 16.087 91.106 32.352 -99.200 -91.000 TYR 228 0.840 21.108 89.307 23.035 -99.200 -91.000 PHE 231 1.000 17.203 82.164 20.882 -99.200 -91.000 PHE 256 1.000 1.607 82.863 10.189 -99.200 -91.000 TYR 257 0.840 3.239 89.753 8.502 -99.200 -91.000 PHE 259 1.000 7.939 84.616 1.776 -99.200 -91.000 PHE 271 1.000 -4.231 82.266 16.675 -99.200 -91.000 PHE 276 1.000 -4.092 72.937 19.319 -99.200 -91.000 PHE 279 1.000 -1.978 75.348 23.068 -99.200 -91.000 HIS 285 0.900 -12.093 77.599 21.978 -99.200 -91.000 HIS 288 0.900 -18.070 81.001 15.090 -99.200 -91.000 PHE 290 1.000 -12.512 85.802 5.674 -99.200 -91.000 PHE 291 1.000 -4.987 81.752 10.522 -99.200 -91.000 HIS 296 0.900 -1.613 73.955 0.914 -99.200 -91.000 PHE 297 1.000 0.675 79.352 6.083 -99.200 -91.000 TYR 304 0.840 -11.830 81.675 3.622 -99.200 -91.000 PHE 307 1.000 -0.240 86.299 -3.616 -99.200 -91.000 HIS 323 0.900 10.921 55.036 -15.218 -99.200 -91.000 TYR 336 0.840 10.363 62.982 8.793 -99.200 -91.000 HIS 338 0.900 13.577 71.603 5.819 -99.200 -91.000 PHE 341 1.000 5.086 70.274 1.995 -99.200 -91.000 PHE 342 1.000 9.480 72.665 2.680 -99.200 -91.000 PHE 351 1.000 6.094 61.216 -5.033 -99.200 -91.000 TYR 367 0.840 19.197 71.500 17.755 -99.200 -91.000 TYR 376 0.840 28.587 60.712 15.920 -99.200 -91.000 TYR 391 0.840 14.879 51.832 1.512 -99.200 -91.000 TYR 398 0.840 24.852 62.956 7.773 -99.200 -91.000 HIS 406 0.900 20.050 79.327 10.722 -99.200 -91.000 HIS 444 0.900 20.915 76.649 3.547 -99.200 -91.000 HIS 461 0.900 19.938 79.969 5.599 -99.200 -91.000