============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 4 1.000 -30.428 52.431 19.567 -99.200 -91.000 PHE 11 1.000 -21.684 55.174 12.012 -99.200 -91.000 TRP 20 1.040 -20.930 58.777 7.276 -99.200 -91.000 TRP6 20 1.020 -20.252 59.505 9.426 -99.200 -91.000 TYR 24 0.840 -13.382 65.208 5.563 -99.200 -91.000 HIS 29 0.900 -17.209 77.101 5.553 -99.200 -91.000 PHE 34 1.000 -4.917 79.323 14.350 -99.200 -91.000 TYR 50 0.840 3.262 64.216 1.153 -99.200 -91.000 PHE 56 1.000 -2.444 75.370 11.591 -99.200 -91.000 HIS 58 0.900 -1.213 77.566 17.161 -99.200 -91.000 HIS 64 0.900 14.866 71.770 23.073 -99.200 -91.000 TYR 70 0.840 9.936 73.386 9.347 -99.200 -91.000 TYR 85 0.840 -2.854 62.360 21.242 -99.200 -91.000 HIS 98 0.900 16.857 67.982 10.739 -99.200 -91.000 PHE 99 1.000 10.758 60.452 14.065 -99.200 -91.000 TRP 100 1.040 15.347 58.516 15.262 -99.200 -91.000 TRP6 100 1.020 13.798 57.379 16.660 -99.200 -91.000 TRP 104 1.040 17.742 63.431 24.329 -99.200 -91.000 TRP6 104 1.020 18.299 61.293 25.173 -99.200 -91.000 TYR 128 0.840 11.134 56.393 11.566 -99.200 -91.000 TRP 129 1.040 12.606 50.704 12.134 -99.200 -91.000 TRP6 129 1.020 11.099 51.523 10.500 -99.200 -91.000 PHE 139 1.000 19.579 58.716 13.081 -99.200 -91.000 TYR 156 0.840 -3.457 44.214 13.211 -99.200 -91.000 TYR 157 0.840 0.065 44.663 16.677 -99.200 -91.000 HIS 177 0.900 8.842 52.151 14.811 -99.200 -91.000 PHE 178 1.000 3.841 50.969 20.980 -99.200 -91.000 HIS 179 0.900 5.915 49.788 10.612 -99.200 -91.000 TYR 180 0.840 -3.092 49.263 11.960 -99.200 -91.000 TRP 183 1.040 -5.214 53.310 8.482 -99.200 -91.000 TRP6 183 1.020 -5.315 54.143 10.687 -99.200 -91.000 PHE 186 1.000 -4.895 60.800 0.745 -99.200 -91.000 PHE 195 1.000 -7.774 53.053 15.654 -99.200 -91.000 PHE 198 1.000 -0.867 50.366 16.253 -99.200 -91.000 PHE 200 1.000 -8.301 49.655 24.456 -99.200 -91.000 HIS 212 0.900 7.050 57.725 29.807 -99.200 -91.000 HIS 218 0.900 5.981 58.090 11.092 -99.200 -91.000 PHE 229 1.000 -2.736 56.083 17.741 -99.200 -91.000 PHE 260 1.000 -3.920 72.740 19.807 -99.200 -91.000 PHE 273 1.000 -11.690 52.468 11.541 -99.200 -91.000 TYR 275 0.840 -19.191 60.275 14.383 -99.200 -91.000 PHE 284 1.000 -10.779 48.333 28.358 -99.200 -91.000 TRP 295 1.040 -12.352 45.326 20.609 -99.200 -91.000 TRP6 295 1.020 -11.703 46.999 22.151 -99.200 -91.000 HIS 300 0.900 -9.117 37.237 12.224 -99.200 -91.000