============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. PHE 20 1.000 84.705 16.754 7.382 -99.200 -91.000 PHE 22 1.000 75.897 21.182 13.043 -99.200 -91.000 HIS 29 0.900 69.004 13.810 10.575 -99.200 -91.000 PHE 33 1.000 69.372 32.044 3.593 -99.200 -91.000 HIS 35 0.900 72.276 37.712 3.128 -99.200 -91.000 HIS 37 0.900 79.943 41.852 2.967 -99.200 -91.000 PHE 56 1.000 66.303 38.864 14.615 -99.200 -91.000 PHE 62 1.000 71.191 37.603 13.811 -99.200 -91.000 TYR 66 0.840 76.105 34.490 10.786 -99.200 -91.000 TRP 68 1.040 81.412 38.945 6.486 -99.200 -91.000 TRP6 68 1.020 80.720 37.803 8.432 -99.200 -91.000 TYR 90 0.840 83.202 30.138 17.379 -99.200 -91.000 HIS 101 0.900 84.972 37.470 -5.110 -99.200 -91.000 PHE 102 1.000 93.527 35.230 -2.239 -99.200 -91.000 TRP 114 1.040 86.476 47.100 -11.287 -99.200 -91.000 TRP6 114 1.020 85.127 45.852 -12.754 -99.200 -91.000 TRP 120 1.040 85.117 40.544 -11.035 -99.200 -91.000 TRP6 120 1.020 85.365 41.290 -8.815 -99.200 -91.000 TYR 135 0.840 104.389 39.803 -11.821 -99.200 -91.000 TYR 142 0.840 97.432 39.241 -3.460 -99.200 -91.000 TRP 149 1.040 90.802 37.889 9.262 -99.200 -91.000 TRP6 149 1.020 89.432 36.008 8.927 -99.200 -91.000 PHE 165 1.000 90.811 30.961 2.201 -99.200 -91.000 TYR 168 0.840 93.465 30.481 -5.696 -99.200 -91.000 HIS 169 0.900 84.686 32.761 -6.295 -99.200 -91.000 TRP 175 1.040 83.550 34.880 -13.623 -99.200 -91.000 TRP6 175 1.020 82.191 33.254 -14.659 -99.200 -91.000 PHE 176 1.000 86.096 35.533 -10.208 -99.200 -91.000 TRP 177 1.040 93.629 36.699 -10.345 -99.200 -91.000 TRP6 177 1.020 94.976 35.023 -9.362 -99.200 -91.000 TRP 178 1.040 90.247 31.890 -9.738 -99.200 -91.000 TRP6 178 1.020 90.155 33.927 -8.534 -99.200 -91.000 TYR 188 0.840 91.633 25.848 -9.943 -99.200 -91.000 PHE 192 1.000 91.751 24.335 -3.798 -99.200 -91.000 TYR 194 0.840 102.656 28.412 -3.470 -99.200 -91.000 TYR 198 0.840 102.914 31.124 1.818 -99.200 -91.000 PHE 208 1.000 91.588 29.621 6.795 -99.200 -91.000 TYR 210 0.840 92.553 24.835 3.590 -99.200 -91.000 TYR 212 0.840 87.094 22.530 -7.347 -99.200 -91.000 PHE 217 1.000 81.290 21.021 -13.902 -99.200 -91.000 TRP 218 1.040 74.525 24.831 -18.273 -99.200 -91.000 TRP6 218 1.020 72.227 24.848 -17.704 -99.200 -91.000 TYR 225 0.840 82.930 18.950 -8.420 -99.200 -91.000 TYR 229 0.840 88.367 16.909 -5.946 -99.200 -91.000 TRP 234 1.040 96.218 18.548 -2.348 -99.200 -91.000 TRP6 234 1.020 97.828 19.657 -1.049 -99.200 -91.000 PHE 240 1.000 76.075 23.278 -7.548 -99.200 -91.000 TYR 243 0.840 75.043 33.950 -8.616 -99.200 -91.000 TRP 252 1.040 69.913 28.083 -13.058 -99.200 -91.000 TRP6 252 1.020 69.128 28.574 -10.888 -99.200 -91.000 PHE 253 1.000 64.690 27.275 -9.260 -99.200 -91.000 TYR 291 0.840 58.346 40.802 -9.121 -99.200 -91.000 TRP 295 1.040 65.324 31.857 -7.525 -99.200 -91.000 TRP6 295 1.020 66.946 31.505 -5.845 -99.200 -91.000 TYR 296 0.840 65.198 32.853 -1.329 -99.200 -91.000 PHE 314 1.000 77.529 26.045 3.284 -99.200 -91.000 TRP 318 1.040 77.675 38.101 -3.625 -99.200 -91.000 TRP6 318 1.020 79.310 36.628 -2.806 -99.200 -91.000 HIS 331 0.900 74.888 43.217 -6.895 -99.200 -91.000 TYR 332 0.840 66.770 43.150 -3.203 -99.200 -91.000 TRP 333 1.040 71.090 37.251 -5.377 -99.200 -91.000 TRP6 333 1.020 72.750 38.884 -5.757 -99.200 -91.000 PHE 350 1.000 64.627 34.475 3.226 -99.200 -91.000 PHE 353 1.000 64.999 28.827 1.857 -99.200 -91.000 TYR 354 0.840 62.324 31.102 9.954 -99.200 -91.000 PHE 358 1.000 65.903 18.493 4.332 -99.200 -91.000 PHE 361 1.000 66.568 30.645 7.640 -99.200 -91.000 TYR 369 0.840 81.530 26.163 15.731 -99.200 -91.000