============================================================================= 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 33.292 15.306 -9.194 -99.200 -91.000 TRP6 8 1.020 33.324 14.213 -7.096 -99.200 -91.000 HIS 13 0.900 38.362 27.171 -3.104 -99.200 -91.000 TRP 15 1.040 39.488 17.077 1.440 -99.200 -91.000 TRP6 15 1.020 38.125 16.299 3.202 -99.200 -91.000 HIS 25 0.900 39.269 21.492 9.161 -99.200 -91.000 PHE 30 1.000 35.151 10.507 13.761 -99.200 -91.000 PHE 34 1.000 32.314 10.081 18.880 -99.200 -91.000 HIS 37 0.900 22.914 11.986 15.068 -99.200 -91.000 PHE 44 1.000 34.078 5.186 16.772 -99.200 -91.000 PHE 47 1.000 38.347 6.525 20.174 -99.200 -91.000 HIS 49 0.900 37.409 5.509 27.312 -99.200 -91.000 HIS 65 0.900 38.537 6.433 13.947 -99.200 -91.000 HIS 82 0.900 36.209 8.330 -12.798 -99.200 -91.000 HIS 83 0.900 33.634 6.594 -5.165 -99.200 -91.000 HIS 94 0.900 34.238 1.426 7.887 -99.200 -91.000 HIS 98 0.900 35.630 -1.289 11.830 -99.200 -91.000 TYR 104 0.840 25.076 4.166 14.057 -99.200 -91.000 PHE 107 1.000 22.191 9.295 12.727 -99.200 -91.000 HIS 114 0.900 26.935 22.325 13.061 -99.200 -91.000 HIS 117 0.900 26.699 27.020 7.591 -99.200 -91.000 HIS 120 0.900 37.141 25.823 6.189 -99.200 -91.000 PHE 124 1.000 29.968 23.585 3.215 -99.200 -91.000 PHE 139 1.000 31.674 7.197 1.781 -99.200 -91.000 TYR 147 0.840 27.771 -1.060 4.511 -99.200 -91.000 TYR 152 0.840 26.035 -4.181 7.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================