============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 4 0.840 43.996 77.038 18.288 -99.200 -91.000 PHE 19 1.000 60.141 75.743 44.656 -99.200 -91.000 PHE 22 1.000 56.224 73.541 41.794 -99.200 -91.000 HIS 35 0.900 44.947 64.355 21.908 -99.200 -91.000 PHE 38 1.000 52.349 67.677 25.225 -99.200 -91.000 PHE 41 1.000 56.998 69.869 29.007 -99.200 -91.000 HIS 44 0.900 56.878 79.837 31.158 -99.200 -91.000 PHE 52 1.000 56.069 98.537 33.722 -99.200 -91.000 TYR 56 0.840 52.943 97.747 39.112 -99.200 -91.000 TYR 75 0.840 53.296 79.974 28.507 -99.200 -91.000 PHE 77 1.000 53.571 76.052 23.675 -99.200 -91.000 TRP 78 1.040 47.192 71.509 24.160 -99.200 -91.000 TRP6 78 1.020 47.191 69.203 24.644 -99.200 -91.000 TRP 81 1.040 40.022 75.626 20.550 -99.200 -91.000 TRP6 81 1.020 38.070 74.905 21.714 -99.200 -91.000 HIS 84 0.900 43.604 71.836 27.816 -99.200 -91.000 HIS 88 0.900 43.076 68.773 31.141 -99.200 -91.000 TRP 92 1.040 38.361 63.406 35.391 -99.200 -91.000 TRP6 92 1.020 39.369 65.505 35.793 -99.200 -91.000 TYR 94 0.840 47.079 56.577 34.836 -99.200 -91.000 PHE 96 1.000 40.440 64.692 41.200 -99.200 -91.000 TYR 100 0.840 43.658 64.870 46.716 -99.200 -91.000 TRP 108 1.040 43.740 82.049 42.194 -99.200 -91.000 TRP6 108 1.020 45.075 81.998 40.233 -99.200 -91.000 TRP 111 1.040 41.743 81.527 35.355 -99.200 -91.000 TRP6 111 1.020 39.414 81.177 35.270 -99.200 -91.000 TYR 115 0.840 45.960 82.805 27.046 -99.200 -91.000 TYR 119 0.840 54.896 88.928 16.004 -99.200 -91.000 PHE 131 1.000 78.692 78.271 19.099 -99.200 -91.000 PHE 139 1.000 77.264 80.415 7.064 -99.200 -91.000 TYR 154 0.840 66.110 71.539 28.766 -99.200 -91.000 PHE 161 1.000 52.015 85.604 31.665 -99.200 -91.000 HIS 164 0.900 49.881 94.186 27.142 -99.200 -91.000 PHE 174 1.000 47.193 94.455 22.508 -99.200 -91.000 PHE 191 1.000 63.007 89.831 20.477 -99.200 -91.000 PHE 210 1.000 35.093 69.349 37.728 -99.200 -91.000 PHE 215 1.000 32.192 73.703 45.691 -99.200 -91.000 HIS 216 0.900 28.341 69.809 47.081 -99.200 -91.000 TYR 234 0.840 33.187 77.170 32.430 -99.200 -91.000 TYR 246 0.840 44.698 90.911 22.664 -99.200 -91.000 HIS 249 0.900 56.347 83.634 26.490 -99.200 -91.000 TRP 252 1.040 63.424 90.216 27.146 -99.200 -91.000 TRP6 252 1.020 64.270 91.766 25.565 -99.200 -91.000 PHE 260 1.000 68.976 98.699 31.984 -99.200 -91.000 TYR 268 0.840 65.101 103.745 18.743 -99.200 -91.000 HIS 275 0.900 54.453 100.267 24.621 -99.200 -91.000 TYR 284 0.840 45.787 94.906 34.887 -99.200 -91.000 TYR 287 0.840 51.430 93.132 37.722 -99.200 -91.000 PHE 299 1.000 58.562 67.793 22.605 -99.200 -91.000 TRP 300 1.040 57.297 75.408 22.873 -99.200 -91.000 TRP6 300 1.020 56.632 77.415 21.833 -99.200 -91.000 TYR 303 0.840 52.437 71.952 15.306 -99.200 -91.000