============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. TYR 17 0.840 42.577 58.066 -0.534 -99.200 -91.000 PHE 31 1.000 38.963 56.829 17.813 -99.200 -91.000 TYR 32 0.840 41.046 57.412 13.194 -99.200 -91.000 HIS 39 0.900 46.754 45.825 10.716 -99.200 -91.000 TYR 42 0.840 55.715 57.242 4.770 -99.200 -91.000 TYR 49 0.840 49.865 58.476 3.502 -99.200 -91.000 PHE 53 1.000 43.679 40.498 9.477 -99.200 -91.000 PHE 56 1.000 44.172 45.028 -4.069 -99.200 -91.000 HIS 58 0.900 50.416 53.642 0.765 -99.200 -91.000 HIS 59 0.900 46.238 55.774 1.067 -99.200 -91.000 PHE 76 1.000 33.297 57.620 -3.967 -99.200 -91.000 TYR 90 0.840 29.508 62.419 -15.044 -99.200 -91.000 TYR 91 0.840 32.559 64.871 -10.796 -99.200 -91.000 PHE 105 1.000 45.013 65.947 -5.863 -99.200 -91.000 PHE 121 1.000 29.334 66.114 0.810 -99.200 -91.000 TYR 123 0.840 32.009 62.341 -4.315 -99.200 -91.000 PHE 125 1.000 35.361 60.386 -9.053 -99.200 -91.000 PHE 126 1.000 42.502 55.515 -5.716 -99.200 -91.000 PHE 127 1.000 43.967 50.851 -12.393 -99.200 -91.000 HIS 131 0.900 48.436 46.163 -6.467 -99.200 -91.000 HIS 136 0.900 44.322 37.269 2.563 -99.200 -91.000 TYR 139 0.840 43.475 34.441 10.363 -99.200 -91.000 TYR 142 0.840 40.895 38.852 13.362 -99.200 -91.000 HIS 152 0.900 28.777 52.657 5.232 -99.200 -91.000 PHE 153 1.000 34.201 57.397 1.304 -99.200 -91.000 TYR 166 0.840 26.703 64.240 -8.056 -99.200 -91.000 PHE 172 1.000 28.277 56.134 -6.212 -99.200 -91.000 TYR 186 0.840 12.062 62.775 6.509 -99.200 -91.000 TRP 189 1.040 21.775 53.726 3.689 -99.200 -91.000 TRP6 189 1.020 19.870 54.822 4.583 -99.200 -91.000 HIS 191 0.900 25.218 48.360 -5.524 -99.200 -91.000 HIS 197 0.900 25.754 52.090 3.098 -99.200 -91.000 HIS 210 0.900 25.917 60.969 10.305 -99.200 -91.000 HIS 211 0.900 28.104 57.110 8.908 -99.200 -91.000 PHE 214 1.000 37.835 52.106 8.417 -99.200 -91.000 HIS 217 0.900 37.127 38.703 9.303 -99.200 -91.000 HIS 220 0.900 33.527 37.560 17.525 -99.200 -91.000 HIS 245 0.900 22.604 50.807 10.996 -99.200 -91.000 PHE 251 1.000 25.796 43.845 16.450 -99.200 -91.000 TYR 252 0.840 23.517 50.551 14.698 -99.200 -91.000 TYR 254 0.840 26.382 54.969 13.454 -99.200 -91.000 HIS 261 0.900 37.175 64.366 11.368 -99.200 -91.000 TYR 266 0.840 27.460 48.336 7.144 -99.200 -91.000 TYR 270 0.840 20.399 43.995 1.696 -99.200 -91.000 TYR 271 0.840 24.742 39.946 -5.183 -99.200 -91.000 TRP 282 1.040 13.587 50.588 5.798 -99.200 -91.000 TRP6 282 1.020 13.174 49.110 7.604 -99.200 -91.000 HIS 285 0.900 6.463 60.126 11.089 -99.200 -91.000 TRP 292 1.040 15.206 44.088 13.288 -99.200 -91.000 TRP6 292 1.020 13.476 44.457 11.715 -99.200 -91.000 TRP 293 1.040 17.998 44.662 17.879 -99.200 -91.000 TRP6 293 1.020 20.229 44.844 18.641 -99.200 -91.000 TRP 301 1.040 23.990 58.559 13.870 -99.200 -91.000 TRP6 301 1.020 22.715 58.546 11.874 -99.200 -91.000 TYR 302 0.840 18.145 61.663 13.667 -99.200 -91.000 PHE 336 1.000 3.137 58.339 15.714 -99.200 -91.000 PHE 338 1.000 5.198 53.169 12.045 -99.200 -91.000 TYR 348 0.840 8.124 54.590 21.709 -99.200 -91.000 HIS 349 0.900 1.435 59.858 20.153 -99.200 -91.000 PHE 356 1.000 16.641 56.688 27.905 -99.200 -91.000