============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 3 1.000 77.135 64.281 -14.875 -99.200 -91.000 TYR 12 0.840 74.946 57.052 -7.535 -99.200 -91.000 PHE 13 1.000 72.271 61.163 -13.056 -99.200 -91.000 TRP 16 1.040 65.314 57.859 -6.587 -99.200 -91.000 TRP6 16 1.020 65.302 57.980 -4.197 -99.200 -91.000 PHE 24 1.000 66.227 67.795 -3.344 -99.200 -91.000 HIS 26 0.900 77.126 66.200 -1.685 -99.200 -91.000 TRP 28 1.040 83.609 69.302 3.521 -99.200 -91.000 TRP6 28 1.020 84.052 69.047 5.828 -99.200 -91.000 TRP 35 1.040 70.335 66.631 -1.131 -99.200 -91.000 TRP6 35 1.020 69.548 68.601 -0.042 -99.200 -91.000 TYR 37 0.840 65.013 59.875 5.824 -99.200 -91.000 TYR 41 0.840 56.803 65.730 2.149 -99.200 -91.000 TYR 47 0.840 56.422 68.861 -6.997 -99.200 -91.000 PHE 52 1.000 75.376 67.379 -7.751 -99.200 -91.000 PHE 57 1.000 83.042 65.730 -1.197 -99.200 -91.000 TRP 64 1.040 96.001 66.827 -7.717 -99.200 -91.000 TRP6 64 1.020 96.486 66.276 -5.470 -99.200 -91.000 TYR 69 0.840 81.617 76.530 -4.126 -99.200 -91.000 PHE 72 1.000 83.182 71.770 -6.318 -99.200 -91.000 HIS 82 0.900 73.518 62.176 -19.256 -99.200 -91.000 PHE 93 1.000 73.073 71.161 4.794 -99.200 -91.000 TYR 103 0.840 72.947 75.854 -13.995 -99.200 -91.000 HIS 107 0.900 76.860 76.904 -17.325 -99.200 -91.000 PHE 125 1.000 81.548 79.101 6.104 -99.200 -91.000 TYR 131 0.840 80.524 89.335 4.534 -99.200 -91.000 PHE 140 1.000 86.301 78.549 6.847 -99.200 -91.000 PHE 143 1.000 87.282 74.240 11.429 -99.200 -91.000 PHE 154 1.000 87.405 68.567 11.054 -99.200 -91.000 PHE 158 1.000 81.138 69.175 10.211 -99.200 -91.000 PHE 162 1.000 75.811 68.222 9.393 -99.200 -91.000 TYR 163 0.840 73.620 65.264 12.128 -99.200 -91.000 PHE 198 1.000 83.611 74.587 3.195 -99.200 -91.000 PHE 203 1.000 79.672 80.969 -3.698 -99.200 -91.000 HIS 218 0.900 71.838 79.729 7.395 -99.200 -91.000 PHE 227 1.000 69.609 84.204 10.169 -99.200 -91.000 TYR 246 0.840 63.146 75.387 9.129 -99.200 -91.000 HIS 251 0.900 75.558 73.448 8.342 -99.200 -91.000 PHE 253 1.000 67.870 73.671 7.752 -99.200 -91.000 HIS 257 0.900 64.553 71.968 13.306 -99.200 -91.000 PHE 268 1.000 60.661 78.188 -3.759 -99.200 -91.000