============================================================================= 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. HIS 3 0.900 48.940 85.177 14.246 -99.200 -91.000 PHE 5 1.000 48.014 80.161 13.979 -99.200 -91.000 HIS 11 0.900 44.951 69.256 21.945 -99.200 -91.000 PHE 13 1.000 41.799 74.627 12.877 -99.200 -91.000 PHE 18 1.000 43.439 65.024 12.214 -99.200 -91.000 HIS 33 0.900 52.980 61.990 17.224 -99.200 -91.000 HIS 42 0.900 62.057 67.510 15.655 -99.200 -91.000 HIS 45 0.900 57.695 64.013 11.077 -99.200 -91.000 PHE 49 1.000 43.085 68.605 8.253 -99.200 -91.000 TYR 52 0.840 48.664 62.377 9.137 -99.200 -91.000 TRP 56 1.040 39.221 58.932 5.493 -99.200 -91.000 TRP6 56 1.020 37.916 60.894 5.138 -99.200 -91.000 HIS 60 0.900 46.539 54.453 -0.356 -99.200 -91.000 HIS 65 0.900 40.298 50.374 10.391 -99.200 -91.000 HIS 66 0.900 40.785 51.169 18.092 -99.200 -91.000 PHE 85 1.000 44.146 59.631 11.790 -99.200 -91.000 HIS 91 0.900 48.496 56.595 23.648 -99.200 -91.000 HIS 101 0.900 55.712 49.133 34.579 -99.200 -91.000 HIS 103 0.900 57.604 39.115 30.112 -99.200 -91.000 HIS 111 0.900 52.816 43.522 11.147 -99.200 -91.000 HIS 114 0.900 48.669 57.239 7.151 -99.200 -91.000 HIS 115 0.900 53.970 60.562 9.314 -99.200 -91.000 TYR 121 0.840 53.442 61.909 21.539 -99.200 -91.000 TRP 122 1.040 55.411 57.211 18.570 -99.200 -91.000 TRP6 122 1.020 53.206 57.634 19.377 -99.200 -91.000 PHE 131 1.000 59.769 50.363 31.754 -99.200 -91.000 HIS 135 0.900 61.140 53.820 20.219 -99.200 -91.000 PHE 136 1.000 67.009 49.111 15.869 -99.200 -91.000 PHE 147 1.000 79.349 55.224 0.255 -99.200 -91.000 HIS 148 0.900 79.983 52.582 -2.915 -99.200 -91.000 PHE 154 1.000 67.920 53.471 1.805 -99.200 -91.000 PHE 159 1.000 69.029 53.965 16.574 -99.200 -91.000 PHE 163 1.000 70.033 57.116 31.351 -99.200 -91.000 PHE 169 1.000 67.131 67.904 28.974 -99.200 -91.000 TYR 175 0.840 70.341 60.600 14.512 -99.200 -91.000 PHE 182 1.000 59.911 64.958 0.966 -99.200 -91.000 TRP 189 1.040 60.460 73.501 -4.456 -99.200 -91.000 TRP6 189 1.020 58.154 73.057 -4.110 -99.200 -91.000 HIS 190 0.900 56.664 75.261 0.088 -99.200 -91.000 PHE 224 1.000 73.330 58.952 9.919 -99.200 -91.000 HIS 227 0.900 81.014 54.112 5.741 -99.200 -91.000 TYR 230 0.840 73.350 51.184 2.229 -99.200 -91.000 HIS 249 0.900 59.993 43.868 -1.373 -99.200 -91.000 PHE 273 1.000 71.395 47.190 32.145 -99.200 -91.000 PHE 285 1.000 79.561 62.756 28.267 -99.200 -91.000 TRP 288 1.040 84.359 65.992 30.024 -99.200 -91.000 TRP6 288 1.020 86.518 66.857 30.517 -99.200 -91.000 HIS 294 0.900 80.168 77.096 24.831 -99.200 -91.000 TRP 306 1.040 66.963 72.361 18.417 -99.200 -91.000 TRP6 306 1.020 64.940 71.874 17.285 -99.200 -91.000 TRP 326 1.040 46.073 79.721 9.294 -99.200 -91.000 TRP6 326 1.020 45.305 78.127 10.887 -99.200 -91.000 PHE 345 1.000 37.996 75.616 16.440 -99.200 -91.000