============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 13 0.840 -9.656 57.443 -3.153 -99.200 -91.000 TRP 14 1.040 -2.921 56.856 5.017 -99.200 -91.000 TRP6 14 1.020 -1.811 54.817 4.488 -99.200 -91.000 TRP 20 1.040 4.945 47.515 8.897 -99.200 -91.000 TRP6 20 1.020 2.983 47.057 10.131 -99.200 -91.000 TYR 25 0.840 10.633 61.281 13.975 -99.200 -91.000 HIS 26 0.900 11.034 63.880 17.518 -99.200 -91.000 TYR 28 0.840 6.730 60.226 20.697 -99.200 -91.000 TYR 35 0.840 7.201 58.302 8.198 -99.200 -91.000 TYR 38 0.840 -4.158 62.064 5.313 -99.200 -91.000 TYR 53 0.840 12.995 59.157 7.305 -99.200 -91.000 PHE 57 1.000 8.446 58.964 -5.500 -99.200 -91.000 TYR 78 0.840 -3.196 72.141 -7.817 -99.200 -91.000 HIS 83 0.900 3.429 68.456 8.297 -99.200 -91.000 HIS 88 0.900 5.160 64.727 8.700 -99.200 -91.000 HIS 96 0.900 9.744 69.974 -8.920 -99.200 -91.000 PHE 99 1.000 2.751 62.861 -9.696 -99.200 -91.000 TYR 105 0.840 -0.959 75.575 -4.164 -99.200 -91.000 HIS 117 0.900 14.865 70.445 5.788 -99.200 -91.000 TYR 118 0.840 13.907 68.070 1.090 -99.200 -91.000 PHE 126 1.000 9.074 75.712 -3.328 -99.200 -91.000 PHE 144 1.000 -3.447 75.439 1.407 -99.200 -91.000 HIS 151 0.900 6.678 69.627 15.201 -99.200 -91.000 TRP 152 1.040 9.406 71.800 13.409 -99.200 -91.000 TRP6 152 1.020 10.899 70.992 11.743 -99.200 -91.000 PHE 157 1.000 -3.620 72.596 12.170 -99.200 -91.000 PHE 167 1.000 -6.785 66.420 4.507 -99.200 -91.000 PHE 172 1.000 -5.951 68.321 16.633 -99.200 -91.000 HIS 175 0.900 5.302 59.759 16.103 -99.200 -91.000 TYR 189 0.840 -4.250 52.360 27.696 -99.200 -91.000 PHE 198 1.000 2.302 63.687 17.678 -99.200 -91.000 TYR 199 0.840 -1.202 68.544 24.323 -99.200 -91.000 PHE 214 1.000 -7.975 73.224 19.748 -99.200 -91.000 HIS 233 0.900 4.146 61.427 12.305 -99.200 -91.000 TRP 237 1.040 -7.598 61.914 15.737 -99.200 -91.000 TRP6 237 1.020 -7.789 60.801 17.794 -99.200 -91.000 TYR 247 0.840 -3.888 67.436 20.599 -99.200 -91.000 TRP 250 1.040 -4.036 65.378 27.284 -99.200 -91.000 TRP6 250 1.020 -4.300 64.143 25.309 -99.200 -91.000 TYR 263 0.840 14.020 55.496 41.281 -99.200 -91.000 HIS 267 0.900 26.595 53.482 45.765 -99.200 -91.000 HIS 275 0.900 10.351 51.300 45.296 -99.200 -91.000 TYR 291 0.840 7.298 56.603 34.171 -99.200 -91.000 HIS 294 0.900 20.510 51.980 34.380 -99.200 -91.000 TYR 319 0.840 33.044 63.171 41.881 -99.200 -91.000 TYR 323 0.840 23.377 58.883 37.894 -99.200 -91.000 TYR 332 0.840 11.712 65.594 26.033 -99.200 -91.000 PHE 338 1.000 4.755 68.378 30.808 -99.200 -91.000 PHE 349 1.000 12.679 61.336 45.350 -99.200 -91.000 PHE 371 1.000 7.275 70.203 36.427 -99.200 -91.000 TYR 380 0.840 25.777 60.935 55.861 -99.200 -91.000 TYR 381 0.840 26.980 57.972 52.732 -99.200 -91.000 PHE 392 1.000 2.945 56.945 53.968 -99.200 -91.000