============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. HIS 6 0.900 56.373 30.635 85.063 -99.200 -91.000 TYR 9 0.840 56.367 28.710 91.037 -99.200 -91.000 TYR 11 0.840 63.552 22.080 86.115 -99.200 -91.000 PHE 37 1.000 59.097 3.780 86.483 -99.200 -91.000 PHE 42 1.000 57.748 18.432 84.883 -99.200 -91.000 PHE 44 1.000 56.580 22.684 80.677 -99.200 -91.000 PHE 60 1.000 74.973 27.112 74.245 -99.200 -91.000 TRP 70 1.040 74.029 16.880 65.139 -99.200 -91.000 TRP6 70 1.020 73.884 15.458 67.025 -99.200 -91.000 PHE 71 1.000 68.522 15.622 68.768 -99.200 -91.000 TRP 89 1.040 74.607 15.156 72.016 -99.200 -91.000 TRP6 89 1.020 74.170 13.124 73.130 -99.200 -91.000 PHE 97 1.000 80.529 7.210 77.056 -99.200 -91.000 HIS 105 0.900 83.770 0.488 65.448 -99.200 -91.000 TYR 115 0.840 68.588 11.260 71.162 -99.200 -91.000 PHE 117 1.000 71.032 5.779 60.685 -99.200 -91.000 TRP 119 1.040 64.085 11.589 65.946 -99.200 -91.000 TRP6 119 1.020 63.996 13.881 66.526 -99.200 -91.000 HIS 121 0.900 68.503 8.876 56.741 -99.200 -91.000 PHE 122 1.000 63.399 2.135 63.497 -99.200 -91.000 TYR 126 0.840 75.973 5.052 61.968 -99.200 -91.000 TYR 133 0.840 73.945 6.472 56.908 -99.200 -91.000 TRP 162 1.040 63.891 1.510 72.598 -99.200 -91.000 TRP6 162 1.020 65.512 2.262 74.146 -99.200 -91.000 HIS 176 0.900 65.449 13.263 72.813 -99.200 -91.000 PHE 178 1.000 56.636 7.337 72.632 -99.200 -91.000 PHE 181 1.000 54.973 15.700 66.848 -99.200 -91.000 PHE 182 1.000 44.372 14.719 69.525 -99.200 -91.000 TYR 202 0.840 58.219 7.086 78.925 -99.200 -91.000 PHE 214 1.000 70.605 22.269 76.516 -99.200 -91.000 TYR 219 0.840 61.177 15.798 71.875 -99.200 -91.000 HIS 224 0.900 56.219 27.199 69.303 -99.200 -91.000 HIS 235 0.900 45.933 23.487 72.914 -99.200 -91.000 PHE 237 1.000 57.044 18.871 75.567 -99.200 -91.000 HIS 245 0.900 68.287 10.415 86.354 -99.200 -91.000 TYR 247 0.840 73.326 12.198 87.022 -99.200 -91.000 HIS 250 0.900 73.625 17.775 88.054 -99.200 -91.000 PHE 265 1.000 57.849 28.981 80.708 -99.200 -91.000 TRP 270 1.040 58.378 30.411 62.940 -99.200 -91.000 TRP6 270 1.020 60.046 28.932 63.737 -99.200 -91.000 PHE 283 1.000 61.791 25.393 60.473 -99.200 -91.000 PHE 288 1.000 64.521 27.565 65.414 -99.200 -91.000 TYR 293 0.840 65.787 32.850 78.394 -99.200 -91.000 TRP 296 1.040 65.619 34.619 88.571 -99.200 -91.000 TRP6 296 1.020 65.952 36.381 90.117 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================