============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. TRP 13 1.040 69.995 5.979 2.493 -99.200 -91.000 TRP6 13 1.020 70.251 8.281 2.086 -99.200 -91.000 TRP 32 1.040 84.160 15.469 5.006 -99.200 -91.000 TRP6 32 1.020 83.191 14.395 6.868 -99.200 -91.000 PHE 50 1.000 66.640 2.457 2.573 -99.200 -91.000 TYR 59 0.840 74.363 21.777 15.358 -99.200 -91.000 TYR 69 0.840 79.273 28.296 25.014 -99.200 -91.000 TRP 75 1.040 75.010 24.409 10.916 -99.200 -91.000 TRP6 75 1.020 75.321 23.252 8.882 -99.200 -91.000 TYR 85 0.840 65.497 19.639 1.103 -99.200 -91.000 TYR 87 0.840 57.632 16.958 10.151 -99.200 -91.000 TYR 92 0.840 58.296 7.821 12.509 -99.200 -91.000 HIS 98 0.900 77.744 12.061 12.803 -99.200 -91.000 TYR 102 0.840 83.435 11.031 15.784 -99.200 -91.000 TRP 109 1.040 81.850 21.449 20.721 -99.200 -91.000 TRP6 109 1.020 80.142 21.217 22.334 -99.200 -91.000 TYR 124 0.840 75.076 17.841 24.953 -99.200 -91.000 TRP 128 1.040 71.331 18.529 22.083 -99.200 -91.000 TRP6 128 1.020 69.874 18.033 20.296 -99.200 -91.000 PHE 135 1.000 64.934 21.477 13.445 -99.200 -91.000 TYR 138 0.840 59.888 20.586 12.070 -99.200 -91.000 PHE 144 1.000 64.682 17.621 18.910 -99.200 -91.000 PHE 151 1.000 86.099 6.325 20.871 -99.200 -91.000 TYR 155 0.840 88.645 2.188 18.801 -99.200 -91.000 TYR 162 0.840 88.164 10.283 30.589 -99.200 -91.000 TYR 163 0.840 79.593 4.263 29.750 -99.200 -91.000 TYR 169 0.840 79.297 15.170 27.919 -99.200 -91.000 PHE 173 1.000 68.959 14.793 23.719 -99.200 -91.000 TRP 188 1.040 58.962 8.130 20.335 -99.200 -91.000 TRP6 188 1.020 59.276 6.381 21.885 -99.200 -91.000 TRP 194 1.040 83.304 4.103 25.788 -99.200 -91.000 TRP6 194 1.020 84.034 5.922 27.074 -99.200 -91.000 TYR 200 0.840 83.554 -1.612 25.739 -99.200 -91.000 TYR 205 0.840 82.021 -3.379 30.035 -99.200 -91.000 PHE 207 1.000 73.287 3.660 28.721 -99.200 -91.000 TYR 214 0.840 63.038 19.061 34.723 -99.200 -91.000 HIS 231 0.900 76.279 4.706 15.396 -99.200 -91.000 TYR 232 0.840 76.814 -5.727 14.373 -99.200 -91.000 TYR 233 0.840 79.613 1.125 10.771 -99.200 -91.000 TRP 236 1.040 87.210 -1.511 11.152 -99.200 -91.000 TRP6 236 1.020 85.520 0.068 10.686 -99.200 -91.000 PHE 238 1.000 81.931 -8.083 4.928 -99.200 -91.000 TRP 249 1.040 79.576 -11.361 8.114 -99.200 -91.000 TRP6 249 1.020 77.280 -11.907 8.114 -99.200 -91.000 TRP 262 1.040 86.571 -11.568 14.835 -99.200 -91.000 TRP6 262 1.020 85.144 -9.840 15.585 -99.200 -91.000 TYR 267 0.840 80.248 -10.338 17.735 -99.200 -91.000 PHE 272 1.000 71.854 -6.111 15.615 -99.200 -91.000 TYR 276 0.840 63.640 -8.744 22.805 -99.200 -91.000 PHE 279 1.000 69.883 -0.679 26.961 -99.200 -91.000 TYR 284 0.840 64.393 2.823 28.709 -99.200 -91.000 PHE 291 1.000 72.265 -1.884 8.387 -99.200 -91.000 TYR 299 0.840 90.858 -3.712 -1.803 -99.200 -91.000 TYR 306 0.840 80.544 -13.266 -0.177 -99.200 -91.000 TYR 310 0.840 77.705 -6.730 7.957 -99.200 -91.000 TYR 321 0.840 66.780 -10.961 19.148 -99.200 -91.000 TYR 327 0.840 73.682 0.976 3.767 -99.200 -91.000 TRP 328 1.040 78.021 5.543 6.996 -99.200 -91.000 TRP6 328 1.020 77.348 7.585 7.958 -99.200 -91.000 HIS 332 0.900 83.903 6.876 -2.428 -99.200 -91.000 HIS 336 0.900 89.097 1.519 0.390 -99.200 -91.000 PHE 338 1.000 80.457 2.439 4.841 -99.200 -91.000 PHE 341 1.000 69.266 5.333 -2.942 -99.200 -91.000