============================================================================= 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 37.754 -2.159 11.444 -99.200 -91.000 TYR 9 0.840 34.452 -7.392 12.531 -99.200 -91.000 TYR 11 0.840 37.386 -3.966 22.509 -99.200 -91.000 PHE 37 1.000 48.191 -15.917 32.194 -99.200 -91.000 PHE 42 1.000 42.998 -7.780 21.009 -99.200 -91.000 PHE 44 1.000 44.554 -3.150 17.378 -99.200 -91.000 PHE 60 1.000 37.410 12.490 27.577 -99.200 -91.000 TRP 70 1.040 49.253 13.103 34.510 -99.200 -91.000 TRP6 70 1.020 48.652 10.971 35.323 -99.200 -91.000 PHE 71 1.000 50.120 7.267 31.349 -99.200 -91.000 TRP 89 1.040 44.911 7.647 35.829 -99.200 -91.000 TRP6 89 1.020 45.337 5.586 36.918 -99.200 -91.000 PHE 97 1.000 42.033 2.899 45.461 -99.200 -91.000 HIS 105 0.900 51.884 8.966 53.063 -99.200 -91.000 TYR 115 0.840 50.527 3.367 34.409 -99.200 -91.000 PHE 117 1.000 59.329 8.945 40.535 -99.200 -91.000 TRP 119 1.040 56.438 5.053 31.225 -99.200 -91.000 TRP6 119 1.020 54.995 5.827 29.508 -99.200 -91.000 HIS 121 0.900 61.987 12.152 36.735 -99.200 -91.000 PHE 122 1.000 63.002 1.396 37.510 -99.200 -91.000 TYR 126 0.840 56.212 10.023 44.428 -99.200 -91.000 TYR 133 0.840 60.214 13.343 42.267 -99.200 -91.000 TRP 162 1.040 56.536 -5.040 37.886 -99.200 -91.000 TRP6 162 1.020 54.232 -4.953 38.425 -99.200 -91.000 HIS 176 0.900 50.029 1.767 30.733 -99.200 -91.000 PHE 178 1.000 57.491 -5.466 28.632 -99.200 -91.000 PHE 181 1.000 58.559 2.209 21.852 -99.200 -91.000 PHE 182 1.000 62.570 -5.252 14.911 -99.200 -91.000 TYR 202 0.840 52.429 -9.312 29.648 -99.200 -91.000 PHE 214 1.000 40.399 6.278 27.851 -99.200 -91.000 TYR 219 0.840 51.706 1.626 25.917 -99.200 -91.000 HIS 224 0.900 50.642 7.102 14.518 -99.200 -91.000 HIS 235 0.900 55.244 -2.290 9.667 -99.200 -91.000 PHE 237 1.000 49.769 -1.263 20.672 -99.200 -91.000 HIS 245 0.900 40.323 -8.011 34.076 -99.200 -91.000 TYR 247 0.840 36.380 -5.148 36.385 -99.200 -91.000 HIS 250 0.900 32.822 -2.783 32.589 -99.200 -91.000 PHE 265 1.000 40.858 0.766 13.897 -99.200 -91.000 TRP 270 1.040 52.458 14.308 14.081 -99.200 -91.000 TRP6 270 1.020 51.752 13.773 16.274 -99.200 -91.000 PHE 283 1.000 54.870 15.048 20.145 -99.200 -91.000 PHE 288 1.000 48.874 13.984 20.340 -99.200 -91.000 TYR 293 0.840 36.506 8.193 16.896 -99.200 -91.000 TRP 296 1.040 28.580 1.874 15.046 -99.200 -91.000 TRP6 296 1.020 26.465 1.850 13.973 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================