============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. HIS 2 0.900 55.028 -9.780 7.308 -99.200 -91.000 PHE 4 1.000 64.404 -1.696 11.274 -99.200 -91.000 TRP 12 1.040 61.587 4.450 0.965 -99.200 -91.000 TRP6 12 1.020 61.045 4.681 3.271 -99.200 -91.000 TRP 16 1.040 52.023 1.114 4.416 -99.200 -91.000 TRP6 16 1.020 53.366 2.981 4.914 -99.200 -91.000 TYR 19 0.840 56.930 1.591 9.277 -99.200 -91.000 HIS 25 0.900 53.884 -10.001 16.673 -99.200 -91.000 HIS 29 0.900 63.534 -5.288 16.366 -99.200 -91.000 HIS 30 0.900 69.995 -4.819 20.816 -99.200 -91.000 TYR 39 0.840 78.891 1.570 13.294 -99.200 -91.000 TYR 41 0.840 69.608 0.394 14.050 -99.200 -91.000 TYR 42 0.840 68.025 -1.137 22.105 -99.200 -91.000 HIS 47 0.900 50.894 9.024 18.859 -99.200 -91.000 TRP 51 1.040 53.217 13.079 22.092 -99.200 -91.000 TRP6 51 1.020 52.605 14.414 20.244 -99.200 -91.000 HIS 57 0.900 65.074 19.179 25.420 -99.200 -91.000 PHE 60 1.000 64.685 8.683 24.156 -99.200 -91.000 TYR 70 0.840 75.928 3.833 16.897 -99.200 -91.000 HIS 79 0.900 82.917 19.100 16.693 -99.200 -91.000 HIS 92 0.900 66.587 23.786 18.566 -99.200 -91.000 PHE 95 1.000 70.150 29.640 13.668 -99.200 -91.000 PHE 103 1.000 60.696 29.198 9.045 -99.200 -91.000 PHE 118 1.000 55.472 25.598 -10.558 -99.200 -91.000 PHE 139 1.000 52.168 16.362 -6.830 -99.200 -91.000 HIS 149 0.900 57.616 33.771 0.705 -99.200 -91.000 TYR 150 0.840 58.350 30.024 4.680 -99.200 -91.000 TRP 158 1.040 62.252 32.480 -6.094 -99.200 -91.000 TRP6 158 1.020 59.887 32.448 -5.887 -99.200 -91.000 PHE 161 1.000 67.137 28.211 -3.315 -99.200 -91.000 TRP 164 1.040 72.856 27.006 -7.550 -99.200 -91.000 TRP6 164 1.020 72.517 29.154 -6.627 -99.200 -91.000 TYR 186 0.840 71.577 33.855 -4.370 -99.200 -91.000 PHE 187 1.000 70.865 31.264 0.117 -99.200 -91.000 HIS 205 0.900 62.087 38.577 10.602 -99.200 -91.000 PHE 226 1.000 67.161 28.721 8.493 -99.200 -91.000 PHE 228 1.000 73.811 22.107 2.061 -99.200 -91.000 HIS 250 0.900 43.605 5.611 -9.039 -99.200 -91.000 TYR 308 0.840 59.574 11.525 13.854 -99.200 -91.000 TYR 318 0.840 46.695 8.653 14.952 -99.200 -91.000 PHE 337 1.000 54.238 18.920 9.269 -99.200 -91.000 HIS 339 0.900 55.158 16.604 21.206 -99.200 -91.000 HIS 342 0.900 65.737 19.817 17.449 -99.200 -91.000 HIS 343 0.900 55.629 21.363 15.144 -99.200 -91.000 PHE 368 1.000 43.614 11.603 -9.195 -99.200 -91.000 TRP 377 1.040 57.617 4.208 -3.828 -99.200 -91.000 TRP6 377 1.020 56.467 5.917 -2.666 -99.200 -91.000 TYR 382 0.840 67.595 7.471 8.140 -99.200 -91.000 PHE 391 1.000 47.795 13.571 -12.923 -99.200 -91.000