============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. PHE 5 1.000 50.312 51.726 84.809 -99.200 -91.000 TYR 9 0.840 48.357 45.621 82.166 -99.200 -91.000 PHE 22 1.000 66.382 31.603 77.621 -99.200 -91.000 PHE 24 1.000 64.508 35.197 82.932 -99.200 -91.000 TRP 25 1.040 58.876 41.494 82.485 -99.200 -91.000 TRP6 25 1.020 57.458 39.613 82.747 -99.200 -91.000 PHE 29 1.000 66.038 47.368 80.619 -99.200 -91.000 TYR 30 0.840 59.533 39.168 78.035 -99.200 -91.000 PHE 33 1.000 66.384 32.285 71.344 -99.200 -91.000 PHE 34 1.000 63.513 36.009 69.187 -99.200 -91.000 PHE 39 1.000 74.397 40.533 78.036 -99.200 -91.000 PHE 40 1.000 76.281 35.310 70.895 -99.200 -91.000 PHE 41 1.000 73.013 37.897 67.254 -99.200 -91.000 TRP 51 1.040 90.327 42.423 68.083 -99.200 -91.000 TRP6 51 1.020 91.864 41.712 69.721 -99.200 -91.000 TRP 59 1.040 91.398 51.816 74.633 -99.200 -91.000 TRP6 59 1.020 89.805 50.062 74.387 -99.200 -91.000 TYR 67 0.840 88.416 53.597 59.488 -99.200 -91.000 TYR 73 0.840 90.408 42.505 51.415 -99.200 -91.000 TRP 86 1.040 81.826 47.757 58.429 -99.200 -91.000 TRP6 86 1.020 80.483 46.578 56.915 -99.200 -91.000 PHE 97 1.000 70.929 47.516 64.756 -99.200 -91.000 TRP 100 1.040 64.994 46.725 70.535 -99.200 -91.000 TRP6 100 1.020 66.012 46.947 72.657 -99.200 -91.000 TYR 115 0.840 52.087 40.788 66.759 -99.200 -91.000 HIS 116 0.900 49.445 48.589 64.504 -99.200 -91.000 PHE 119 1.000 54.679 46.951 58.944 -99.200 -91.000 PHE 121 1.000 64.105 48.225 65.428 -99.200 -91.000 PHE 123 1.000 58.360 50.364 56.613 -99.200 -91.000 TYR 128 0.840 72.821 48.420 59.917 -99.200 -91.000 PHE 134 1.000 68.526 44.447 51.469 -99.200 -91.000 TRP 142 1.040 81.221 42.332 51.866 -99.200 -91.000 TRP6 142 1.020 78.912 42.158 52.344 -99.200 -91.000 TYR 144 0.840 81.364 50.481 45.759 -99.200 -91.000 PHE 146 1.000 76.607 53.090 57.925 -99.200 -91.000 TYR 148 0.840 79.258 49.509 61.300 -99.200 -91.000 TRP 151 1.040 83.222 63.386 64.941 -99.200 -91.000 TRP6 151 1.020 81.816 65.206 64.432 -99.200 -91.000 HIS 153 0.900 77.875 58.367 61.309 -99.200 -91.000 TRP 156 1.040 79.868 55.674 53.148 -99.200 -91.000 TRP6 156 1.020 77.538 55.901 53.045 -99.200 -91.000 TYR 162 0.840 79.386 67.597 48.194 -99.200 -91.000 TYR 164 0.840 76.817 58.616 43.165 -99.200 -91.000 PHE 167 1.000 72.679 61.283 46.982 -99.200 -91.000 HIS 168 0.900 70.769 69.979 48.390 -99.200 -91.000 TYR 169 0.840 70.185 69.675 41.273 -99.200 -91.000 HIS 173 0.900 68.747 63.386 49.451 -99.200 -91.000 PHE 179 1.000 56.477 61.055 52.131 -99.200 -91.000 PHE 180 1.000 63.765 61.462 57.394 -99.200 -91.000 PHE 181 1.000 62.955 69.561 55.436 -99.200 -91.000 HIS 190 0.900 49.141 63.963 68.097 -99.200 -91.000 HIS 211 0.900 36.359 72.623 73.080 -99.200 -91.000 PHE 215 1.000 44.197 75.622 66.580 -99.200 -91.000 PHE 216 1.000 45.623 71.681 62.700 -99.200 -91.000 TYR 222 0.840 40.911 66.967 56.440 -99.200 -91.000 HIS 230 0.900 47.492 59.462 67.567 -99.200 -91.000 PHE 242 1.000 59.570 52.506 49.877 -99.200 -91.000 PHE 243 1.000 59.168 57.606 48.470 -99.200 -91.000 TRP 255 1.040 71.868 58.976 38.152 -99.200 -91.000 TRP6 255 1.020 71.382 59.605 35.959 -99.200 -91.000 PHE 256 1.000 76.655 54.275 35.883 -99.200 -91.000 TRP 259 1.040 71.510 61.151 42.087 -99.200 -91.000 TRP6 259 1.020 69.797 59.964 41.031 -99.200 -91.000 TRP 262 1.040 66.807 60.827 36.673 -99.200 -91.000 TRP6 262 1.020 64.838 61.900 37.349 -99.200 -91.000 TRP 263 1.040 66.532 66.487 38.234 -99.200 -91.000 TRP6 263 1.020 64.337 66.502 39.033 -99.200 -91.000 TRP 265 1.040 62.987 62.461 33.279 -99.200 -91.000 TRP6 265 1.020 60.743 62.677 32.550 -99.200 -91.000 TRP 266 1.040 60.238 68.551 32.650 -99.200 -91.000 TRP6 266 1.020 58.094 67.647 33.004 -99.200 -91.000 TRP 271 1.040 56.044 68.121 25.111 -99.200 -91.000 TRP6 271 1.020 55.702 65.779 25.180 -99.200 -91.000 TRP 272 1.040 59.347 70.294 27.299 -99.200 -91.000 TRP6 272 1.020 57.382 70.198 28.578 -99.200 -91.000