============================================================================= 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 0.900 127.906 2.920 86.460 -99.200 -91.000 TYR 6 0.840 124.617 8.116 85.397 -99.200 -91.000 TYR 8 0.840 127.480 4.759 75.395 -99.200 -91.000 PHE 34 1.000 138.177 16.762 65.679 -99.200 -91.000 PHE 39 1.000 133.104 8.612 76.868 -99.200 -91.000 PHE 41 1.000 134.689 3.940 80.488 -99.200 -91.000 PHE 57 1.000 127.546 -11.705 70.272 -99.200 -91.000 TRP 67 1.040 139.352 -12.237 63.288 -99.200 -91.000 TRP6 67 1.020 138.717 -10.133 62.422 -99.200 -91.000 PHE 68 1.000 140.226 -6.454 66.421 -99.200 -91.000 TRP 86 1.040 134.934 -6.810 61.972 -99.200 -91.000 TRP6 86 1.020 135.422 -4.758 60.902 -99.200 -91.000 PHE 94 1.000 131.999 -2.017 52.401 -99.200 -91.000 HIS 102 0.900 141.801 -8.071 44.702 -99.200 -91.000 TYR 112 0.840 140.528 -2.543 63.418 -99.200 -91.000 PHE 114 1.000 149.300 -8.085 57.203 -99.200 -91.000 TRP 116 1.040 146.429 -4.254 66.504 -99.200 -91.000 TRP6 116 1.020 145.038 -4.990 68.269 -99.200 -91.000 HIS 118 0.900 151.995 -11.330 60.988 -99.200 -91.000 PHE 119 1.000 152.963 -0.551 60.238 -99.200 -91.000 TYR 123 0.840 146.157 -9.132 53.348 -99.200 -91.000 TYR 130 0.840 150.185 -12.473 55.442 -99.200 -91.000 TRP 159 1.040 146.541 5.870 59.925 -99.200 -91.000 TRP6 159 1.020 144.240 5.818 59.384 -99.200 -91.000 HIS 173 0.900 140.108 -0.904 67.128 -99.200 -91.000 PHE 175 1.000 147.555 6.237 69.179 -99.200 -91.000 PHE 178 1.000 148.681 -1.433 75.924 -99.200 -91.000 PHE 179 1.000 152.735 5.999 82.861 -99.200 -91.000 TYR 196 0.840 142.444 10.143 68.172 -99.200 -91.000 PHE 208 1.000 130.481 -5.450 69.994 -99.200 -91.000 TYR 213 0.840 141.777 -0.799 71.861 -99.200 -91.000 HIS 218 0.900 140.803 -6.345 83.231 -99.200 -91.000 HIS 229 0.900 145.372 3.043 88.147 -99.200 -91.000 PHE 231 1.000 139.869 2.036 77.182 -99.200 -91.000 HIS 239 0.900 130.331 8.810 63.789 -99.200 -91.000 TYR 241 0.840 126.391 5.942 61.518 -99.200 -91.000 HIS 244 0.900 122.818 3.578 65.251 -99.200 -91.000 PHE 259 1.000 130.974 -0.028 83.948 -99.200 -91.000 TRP 264 1.040 142.641 -13.553 83.666 -99.200 -91.000 TRP6 264 1.020 141.921 -13.007 81.480 -99.200 -91.000 PHE 277 1.000 145.036 -14.266 77.571 -99.200 -91.000 PHE 282 1.000 138.998 -13.178 77.432 -99.200 -91.000 TYR 287 0.840 126.645 -7.481 80.948 -99.200 -91.000 TRP 290 1.040 118.702 -1.199 82.843 -99.200 -91.000 TRP6 290 1.020 116.602 -1.131 83.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================