============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TRP 5 1.040 94.155 60.599 1.846 -99.200 -91.000 TRP6 5 1.020 93.011 58.973 3.133 -99.200 -91.000 HIS 11 0.900 86.202 61.405 -2.155 -99.200 -91.000 TRP 29 1.040 81.397 78.153 0.804 -99.200 -91.000 TRP6 29 1.020 80.362 79.208 -1.052 -99.200 -91.000 PHE 30 1.000 77.681 77.745 7.757 -99.200 -91.000 TYR 32 0.840 84.279 88.189 4.150 -99.200 -91.000 PHE 36 1.000 75.353 90.310 9.436 -99.200 -91.000 TRP 50 1.040 83.807 92.591 10.174 -99.200 -91.000 TRP6 50 1.020 82.859 91.222 11.861 -99.200 -91.000 HIS 69 0.900 72.640 65.848 16.094 -99.200 -91.000 TRP 74 1.040 72.527 62.952 5.392 -99.200 -91.000 TRP6 74 1.020 72.413 65.293 5.094 -99.200 -91.000 TRP 76 1.040 72.401 69.817 -0.310 -99.200 -91.000 TRP6 76 1.020 74.367 69.399 -1.564 -99.200 -91.000 TYR 86 0.840 70.670 70.258 5.152 -99.200 -91.000 PHE 93 1.000 76.854 76.434 12.456 -99.200 -91.000 TYR 101 0.840 76.982 76.486 17.980 -99.200 -91.000 HIS 104 0.900 73.841 89.065 14.110 -99.200 -91.000 TRP 120 1.040 90.928 87.528 10.547 -99.200 -91.000 TRP6 120 1.020 92.887 86.540 11.435 -99.200 -91.000 PHE 121 1.000 87.927 86.662 17.127 -99.200 -91.000 PHE 136 1.000 75.615 80.686 26.955 -99.200 -91.000 TRP 139 1.040 69.638 68.805 19.066 -99.200 -91.000 TRP6 139 1.020 70.304 69.383 16.867 -99.200 -91.000 TYR 145 0.840 92.068 69.122 25.451 -99.200 -91.000 TYR 169 0.840 69.295 53.024 36.656 -99.200 -91.000 TRP 173 1.040 83.055 60.415 24.534 -99.200 -91.000 TRP6 173 1.020 85.173 60.190 25.566 -99.200 -91.000 TYR 193 0.840 106.671 71.156 12.752 -99.200 -91.000 PHE 197 1.000 98.319 71.111 8.072 -99.200 -91.000 PHE 201 1.000 94.098 68.463 6.322 -99.200 -91.000 TYR 218 0.840 92.093 81.236 2.079 -99.200 -91.000 TYR 219 0.840 86.569 73.437 7.447 -99.200 -91.000 PHE 220 1.000 94.098 75.813 4.841 -99.200 -91.000 PHE 223 1.000 97.067 64.791 1.775 -99.200 -91.000 PHE 230 1.000 91.641 77.523 -0.349 -99.200 -91.000 HIS 234 0.900 88.546 85.318 2.649 -99.200 -91.000 PHE 239 1.000 69.331 87.474 7.673 -99.200 -91.000 PHE 253 1.000 73.384 79.157 4.355 -99.200 -91.000 HIS 254 0.900 75.041 72.111 0.893 -99.200 -91.000 PHE 275 1.000 92.634 65.759 14.662 -99.200 -91.000 PHE 276 1.000 81.842 64.404 16.257 -99.200 -91.000 PHE 283 1.000 90.741 61.103 23.407 -99.200 -91.000 TRP 286 1.040 92.800 62.163 17.099 -99.200 -91.000 TRP6 286 1.020 93.855 63.122 18.987 -99.200 -91.000 PHE 302 1.000 98.777 66.518 17.460 -99.200 -91.000 HIS 308 0.900 97.132 69.471 33.388 -99.200 -91.000 HIS 311 0.900 104.045 75.466 36.551 -99.200 -91.000 TRP 312 1.040 107.801 76.377 37.813 -99.200 -91.000 TRP6 312 1.020 107.339 78.282 39.193 -99.200 -91.000