============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 8 1.040 33.360 15.377 -9.171 -99.200 -91.000 TRP6 8 1.020 33.359 14.311 -7.060 -99.200 -91.000 HIS 13 0.900 38.408 27.153 -3.132 -99.200 -91.000 TRP 15 1.040 39.483 17.037 1.444 -99.200 -91.000 TRP6 15 1.020 38.144 16.231 3.211 -99.200 -91.000 HIS 25 0.900 39.335 21.510 9.208 -99.200 -91.000 PHE 30 1.000 35.082 10.488 13.758 -99.200 -91.000 PHE 34 1.000 32.285 10.066 18.855 -99.200 -91.000 HIS 37 0.900 22.808 11.960 15.086 -99.200 -91.000 PHE 44 1.000 34.136 5.150 16.768 -99.200 -91.000 PHE 47 1.000 38.321 6.619 20.128 -99.200 -91.000 HIS 49 0.900 37.446 5.467 27.347 -99.200 -91.000 HIS 65 0.900 38.492 6.477 13.925 -99.200 -91.000 HIS 82 0.900 36.154 8.274 -12.796 -99.200 -91.000 HIS 83 0.900 33.594 6.623 -5.173 -99.200 -91.000 HIS 94 0.900 34.241 1.416 7.849 -99.200 -91.000 HIS 98 0.900 35.624 -1.251 11.801 -99.200 -91.000 TYR 104 0.840 24.972 4.111 14.030 -99.200 -91.000 PHE 107 1.000 22.204 9.294 12.736 -99.200 -91.000 HIS 114 0.900 26.966 22.234 13.048 -99.200 -91.000 HIS 117 0.900 26.703 27.023 7.554 -99.200 -91.000 HIS 120 0.900 37.128 25.868 6.171 -99.200 -91.000 PHE 124 1.000 30.039 23.616 3.211 -99.200 -91.000 PHE 139 1.000 31.659 7.220 1.801 -99.200 -91.000 TYR 147 0.840 27.828 -1.085 4.595 -99.200 -91.000 TYR 152 0.840 25.939 -4.174 7.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================