============================================================================= 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 3 0.900 146.270 33.596 78.374 -99.200 -91.000 TYR 6 0.840 146.282 31.659 84.276 -99.200 -91.000 TYR 8 0.840 153.464 25.005 79.387 -99.200 -91.000 PHE 34 1.000 149.011 6.756 79.719 -99.200 -91.000 PHE 39 1.000 147.624 21.356 78.185 -99.200 -91.000 PHE 41 1.000 146.475 25.644 73.955 -99.200 -91.000 PHE 57 1.000 164.855 30.085 67.498 -99.200 -91.000 TRP 67 1.040 163.867 19.862 58.389 -99.200 -91.000 TRP6 67 1.020 163.801 18.432 60.270 -99.200 -91.000 PHE 68 1.000 158.439 18.601 61.999 -99.200 -91.000 TRP 86 1.040 164.532 18.144 65.225 -99.200 -91.000 TRP6 86 1.020 164.090 16.089 66.308 -99.200 -91.000 PHE 94 1.000 170.510 10.180 70.227 -99.200 -91.000 HIS 102 0.900 173.734 3.392 58.661 -99.200 -91.000 TYR 112 0.840 158.565 14.223 64.393 -99.200 -91.000 PHE 114 1.000 160.989 8.680 53.921 -99.200 -91.000 TRP 116 1.040 154.030 14.536 59.178 -99.200 -91.000 TRP6 116 1.020 153.908 16.827 59.756 -99.200 -91.000 HIS 118 0.900 158.437 11.796 49.947 -99.200 -91.000 PHE 119 1.000 153.296 5.101 56.788 -99.200 -91.000 TYR 123 0.840 165.877 7.961 55.204 -99.200 -91.000 TYR 130 0.840 163.855 9.351 50.150 -99.200 -91.000 TRP 159 1.040 153.841 4.499 65.854 -99.200 -91.000 TRP6 159 1.020 155.478 5.209 67.406 -99.200 -91.000 HIS 173 0.900 155.362 16.195 66.026 -99.200 -91.000 PHE 175 1.000 146.604 10.329 65.873 -99.200 -91.000 PHE 178 1.000 144.923 18.667 60.056 -99.200 -91.000 PHE 179 1.000 134.342 17.690 62.759 -99.200 -91.000 TYR 196 0.840 148.123 10.042 72.178 -99.200 -91.000 PHE 208 1.000 160.540 25.212 69.796 -99.200 -91.000 TYR 213 0.840 151.104 18.749 65.121 -99.200 -91.000 HIS 218 0.900 146.188 30.169 62.532 -99.200 -91.000 HIS 229 0.900 135.871 26.475 66.172 -99.200 -91.000 PHE 231 1.000 146.982 21.891 68.771 -99.200 -91.000 HIS 239 0.900 158.251 13.340 79.568 -99.200 -91.000 TYR 241 0.840 163.254 15.166 80.236 -99.200 -91.000 HIS 244 0.900 163.619 20.749 81.304 -99.200 -91.000 PHE 259 1.000 147.812 31.948 73.977 -99.200 -91.000 TRP 264 1.040 148.323 33.410 56.189 -99.200 -91.000 TRP6 264 1.020 149.980 31.910 56.967 -99.200 -91.000 PHE 277 1.000 151.711 28.352 53.678 -99.200 -91.000 PHE 282 1.000 154.472 30.543 58.690 -99.200 -91.000 TYR 287 0.840 155.751 35.825 71.651 -99.200 -91.000 TRP 290 1.040 155.583 37.590 81.819 -99.200 -91.000 TRP6 290 1.020 155.883 39.313 83.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================