============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 2 1.000 37.574 108.323 7.825 -99.200 -91.000 TYR 4 0.840 37.958 105.251 12.285 -99.200 -91.000 TYR 10 0.840 27.366 121.038 9.662 -99.200 -91.000 TYR 17 0.840 32.566 117.473 -2.495 -99.200 -91.000 TYR 32 0.840 10.513 95.919 -2.185 -99.200 -91.000 TYR 44 0.840 25.511 106.492 -5.554 -99.200 -91.000 TYR 47 0.840 32.557 106.717 -13.159 -99.200 -91.000 TYR 49 0.840 27.656 97.061 -8.958 -99.200 -91.000 TYR 55 0.840 31.299 97.781 -5.191 -99.200 -91.000 PHE 58 1.000 23.785 104.941 5.310 -99.200 -91.000 TYR 59 0.840 19.781 98.049 2.783 -99.200 -91.000 HIS 62 0.900 10.343 108.025 3.271 -99.200 -91.000 PHE 72 1.000 19.727 108.285 -4.140 -99.200 -91.000 HIS 84 0.900 30.602 116.189 -7.336 -99.200 -91.000 PHE 101 1.000 8.367 106.423 6.869 -99.200 -91.000 PHE 111 1.000 11.904 99.658 5.669 -99.200 -91.000 TYR 112 0.840 11.082 95.671 13.428 -99.200 -91.000 PHE 115 1.000 17.102 96.560 6.579 -99.200 -91.000 PHE 122 1.000 14.305 93.694 -5.650 -99.200 -91.000 TYR 127 0.840 21.660 96.211 -7.872 -99.200 -91.000 TYR 130 0.840 32.605 93.147 1.781 -99.200 -91.000 HIS 145 0.900 32.048 93.737 5.840 -99.200 -91.000 PHE 148 1.000 17.421 101.355 7.923 -99.200 -91.000 PHE 151 1.000 15.160 114.948 8.218 -99.200 -91.000 TRP 159 1.040 17.059 106.175 17.285 -99.200 -91.000 TRP6 159 1.020 19.157 105.883 18.329 -99.200 -91.000 TYR 160 0.840 10.520 101.132 17.267 -99.200 -91.000 TYR 168 0.840 19.151 89.568 9.019 -99.200 -91.000 TYR 171 0.840 30.123 100.300 10.805 -99.200 -91.000 PHE 172 1.000 22.443 99.718 13.801 -99.200 -91.000 TYR 179 0.840 14.053 102.379 20.772 -99.200 -91.000 TRP 180 1.040 9.350 108.833 18.932 -99.200 -91.000 TRP6 180 1.020 7.506 109.496 17.647 -99.200 -91.000 TYR 181 0.840 10.183 99.347 23.864 -99.200 -91.000 TYR 206 0.840 27.189 97.360 20.126 -99.200 -91.000 PHE 207 1.000 31.754 99.935 15.193 -99.200 -91.000 PHE 209 1.000 29.193 110.328 13.028 -99.200 -91.000 TYR 219 0.840 20.176 119.397 21.421 -99.200 -91.000 HIS 234 0.900 25.121 97.478 27.409 -99.200 -91.000 PHE 235 1.000 25.530 102.299 22.696 -99.200 -91.000 TYR 237 0.840 30.019 110.851 22.632 -99.200 -91.000 PHE 241 1.000 32.044 105.182 14.890 -99.200 -91.000 PHE 246 1.000 26.121 106.970 21.725 -99.200 -91.000 TYR 247 0.840 31.209 112.606 17.611 -99.200 -91.000 PHE 248 1.000 23.231 114.181 19.526 -99.200 -91.000 HIS 256 0.900 13.141 117.772 11.476 -99.200 -91.000 TRP 257 1.040 15.885 122.357 4.019 -99.200 -91.000 TRP6 257 1.020 17.629 123.840 3.424 -99.200 -91.000 TRP 258 1.040 15.652 115.127 3.553 -99.200 -91.000 TRP6 258 1.020 17.328 113.549 3.992 -99.200 -91.000 TYR 260 0.840 21.072 124.045 7.683 -99.200 -91.000 HIS 263 0.900 25.837 120.040 3.391 -99.200 -91.000 TYR 264 0.840 23.108 117.205 10.186 -99.200 -91.000 TYR 266 0.840 31.379 115.788 2.657 -99.200 -91.000 TYR 271 0.840 34.528 109.790 11.237 -99.200 -91.000 PHE 272 1.000 28.011 104.747 9.615 -99.200 -91.000 PHE 273 1.000 29.165 100.661 5.882 -99.200 -91.000 HIS 274 0.900 36.495 103.094 6.908 -99.200 -91.000 HIS 278 0.900 36.233 90.896 5.203 -99.200 -91.000 HIS 279 0.900 39.263 96.624 -0.291 -99.200 -91.000 HIS 280 0.900 47.497 96.006 5.154 -99.200 -91.000 HIS 281 0.900 41.000 100.484 2.865 -99.200 -91.000 HIS 282 0.900 48.333 101.154 7.583 -99.200 -91.000 HIS 283 0.900 40.515 103.984 6.807 -99.200 -91.000