============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. TYR 3 0.840 6.023 43.487 39.555 -99.200 -91.000 TRP 5 1.040 13.119 41.198 39.658 -99.200 -91.000 TRP6 5 1.020 13.149 40.149 37.540 -99.200 -91.000 TRP 11 1.040 31.177 42.023 32.874 -99.200 -91.000 TRP6 11 1.020 33.179 40.971 32.113 -99.200 -91.000 TYR 18 0.840 29.042 47.687 37.723 -99.200 -91.000 PHE 21 1.000 24.682 44.068 35.666 -99.200 -91.000 PHE 24 1.000 19.854 44.101 30.963 -99.200 -91.000 PHE 41 1.000 23.174 45.740 44.490 -99.200 -91.000 PHE 50 1.000 34.402 31.796 41.775 -99.200 -91.000 PHE 53 1.000 23.245 27.536 41.711 -99.200 -91.000 PHE 67 1.000 32.360 35.861 32.920 -99.200 -91.000 TYR 70 0.840 32.607 32.312 37.187 -99.200 -91.000 TRP 71 1.040 26.277 29.006 38.259 -99.200 -91.000 TRP6 71 1.020 27.383 30.270 39.925 -99.200 -91.000 PHE 80 1.000 29.076 19.130 28.349 -99.200 -91.000 TYR 84 0.840 32.104 21.752 25.078 -99.200 -91.000 TRP 94 1.040 29.105 28.094 21.872 -99.200 -91.000 TRP6 94 1.020 28.468 26.575 23.577 -99.200 -91.000 TRP 97 1.040 23.224 23.278 21.458 -99.200 -91.000 TRP6 97 1.020 23.135 23.807 23.771 -99.200 -91.000 PHE 98 1.000 22.595 28.507 25.359 -99.200 -91.000 TYR 99 0.840 18.354 32.370 22.014 -99.200 -91.000 PHE 111 1.000 21.098 27.506 35.471 -99.200 -91.000 PHE 117 1.000 12.767 31.833 33.244 -99.200 -91.000 TYR 118 0.840 20.430 30.030 30.819 -99.200 -91.000 HIS 124 0.900 33.046 37.796 27.912 -99.200 -91.000 HIS 130 0.900 46.658 38.743 30.215 -99.200 -91.000 PHE 138 1.000 50.150 19.358 25.356 -99.200 -91.000 PHE 141 1.000 49.649 25.751 28.397 -99.200 -91.000 PHE 157 1.000 44.306 25.551 29.938 -99.200 -91.000 TYR 173 0.840 47.800 44.091 39.792 -99.200 -91.000 PHE 186 1.000 38.130 37.595 34.742 -99.200 -91.000 TYR 193 0.840 45.852 48.292 29.474 -99.200 -91.000 PHE 197 1.000 44.268 39.855 34.661 -99.200 -91.000 HIS 198 0.900 48.264 46.710 31.765 -99.200 -91.000 TYR 203 0.840 56.930 36.486 28.322 -99.200 -91.000 HIS 215 0.900 41.550 29.248 27.537 -99.200 -91.000 PHE 223 1.000 21.261 39.900 32.843 -99.200 -91.000 TRP 230 1.040 10.513 33.869 35.104 -99.200 -91.000 TRP6 230 1.020 11.364 35.628 33.754 -99.200 -91.000 PHE 241 1.000 15.343 40.638 32.902 -99.200 -91.000 HIS 246 0.900 18.153 36.480 21.763 -99.200 -91.000 TYR 248 0.840 23.798 43.468 28.698 -99.200 -91.000 TRP 250 1.040 23.572 38.791 19.802 -99.200 -91.000 TRP6 250 1.020 25.547 37.787 18.973 -99.200 -91.000 HIS 252 0.900 28.643 41.642 27.916 -99.200 -91.000 TYR 253 0.840 30.580 39.359 20.160 -99.200 -91.000 TRP 264 1.040 44.054 42.572 20.787 -99.200 -91.000 TRP6 264 1.020 45.229 40.967 22.069 -99.200 -91.000 TYR 267 0.840 46.874 43.582 27.009 -99.200 -91.000 PHE 285 1.000 46.459 22.642 25.372 -99.200 -91.000 TRP 293 1.040 35.215 18.248 24.276 -99.200 -91.000 TRP6 293 1.020 35.005 18.087 21.923 -99.200 -91.000 PHE 294 1.000 32.191 11.544 23.421 -99.200 -91.000 TRP 296 1.040 33.852 17.537 32.874 -99.200 -91.000 TRP6 296 1.020 32.888 18.923 34.537 -99.200 -91.000 TYR 302 0.840 18.367 18.541 33.476 -99.200 -91.000 PHE 307 1.000 29.727 15.829 23.901 -99.200 -91.000 TYR 313 0.840 25.508 23.682 15.457 -99.200 -91.000 TYR 319 0.840 33.597 23.803 14.265 -99.200 -91.000