============================================================================= 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 30.513 70.717 3.709 -99.200 -91.000 TYR 20 0.840 37.208 86.331 11.443 -99.200 -91.000 PHE 32 1.000 33.353 67.671 1.026 -99.200 -91.000 TYR 35 0.840 34.176 59.581 0.598 -99.200 -91.000 TRP 36 1.040 37.169 68.638 -3.775 -99.200 -91.000 TRP6 36 1.020 35.156 69.717 -4.386 -99.200 -91.000 TYR 39 0.840 35.203 58.164 -5.663 -99.200 -91.000 HIS 41 0.900 36.441 68.020 -7.425 -99.200 -91.000 HIS 65 0.900 16.356 69.547 1.657 -99.200 -91.000 TYR 75 0.840 7.502 82.309 -9.967 -99.200 -91.000 PHE 90 1.000 -0.055 91.524 -1.128 -99.200 -91.000 PHE 96 1.000 -3.546 88.801 0.645 -99.200 -91.000 HIS 102 0.900 -15.409 87.115 8.970 -99.200 -91.000 HIS 106 0.900 -19.874 88.859 9.313 -99.200 -91.000 HIS 111 0.900 -6.375 89.964 15.963 -99.200 -91.000 PHE 113 1.000 -0.934 84.707 13.334 -99.200 -91.000 HIS 122 0.900 10.496 80.028 7.864 -99.200 -91.000 HIS 124 0.900 11.068 91.524 2.192 -99.200 -91.000 HIS 126 0.900 10.256 95.916 1.640 -99.200 -91.000 HIS 127 0.900 5.936 89.305 0.608 -99.200 -91.000 TYR 129 0.840 6.879 97.496 6.237 -99.200 -91.000 TYR 144 0.840 -6.290 95.449 17.156 -99.200 -91.000 HIS 146 0.900 -1.496 89.445 17.493 -99.200 -91.000 PHE 148 1.000 4.177 84.900 14.800 -99.200 -91.000 TYR 162 0.840 14.341 93.660 10.352 -99.200 -91.000 TYR 173 0.840 1.560 101.866 4.442 -99.200 -91.000 TYR 185 0.840 13.226 77.929 21.485 -99.200 -91.000 TYR 186 0.840 9.403 80.821 23.582 -99.200 -91.000 TRP 194 1.040 2.242 70.001 20.084 -99.200 -91.000 TRP6 194 1.020 1.239 71.334 18.408 -99.200 -91.000 TYR 201 0.840 -4.351 79.537 21.621 -99.200 -91.000 TYR 206 0.840 -6.864 82.202 27.089 -99.200 -91.000 TYR 212 0.840 8.252 94.573 28.354 -99.200 -91.000 TYR 223 0.840 17.940 93.013 21.906 -99.200 -91.000 HIS 225 0.900 15.768 90.484 32.122 -99.200 -91.000 TYR 228 0.840 21.250 88.568 22.934 -99.200 -91.000 PHE 231 1.000 17.111 81.539 20.870 -99.200 -91.000 PHE 256 1.000 1.581 82.113 10.173 -99.200 -91.000 TYR 257 0.840 3.207 89.085 8.541 -99.200 -91.000 PHE 259 1.000 7.785 83.941 1.702 -99.200 -91.000 PHE 271 1.000 -4.242 81.623 16.887 -99.200 -91.000 PHE 276 1.000 -4.120 72.281 19.407 -99.200 -91.000 PHE 279 1.000 -1.912 74.562 23.165 -99.200 -91.000 HIS 285 0.900 -11.257 77.273 21.285 -99.200 -91.000 HIS 288 0.900 -18.238 80.301 15.113 -99.200 -91.000 PHE 290 1.000 -12.353 84.825 5.593 -99.200 -91.000 PHE 291 1.000 -4.914 80.959 10.435 -99.200 -91.000 HIS 296 0.900 -1.586 73.226 1.042 -99.200 -91.000 PHE 297 1.000 0.705 78.717 6.117 -99.200 -91.000 TYR 304 0.840 -11.844 80.821 3.744 -99.200 -91.000 PHE 307 1.000 -0.299 85.660 -3.602 -99.200 -91.000 HIS 323 0.900 11.023 54.749 -14.941 -99.200 -91.000 TYR 336 0.840 10.327 62.378 8.637 -99.200 -91.000 HIS 338 0.900 13.365 71.008 6.011 -99.200 -91.000 PHE 341 1.000