============================================================================= 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 33.347 15.368 -9.204 -99.200 -91.000 TRP6 8 1.020 33.324 14.326 -7.079 -99.200 -91.000 HIS 13 0.900 38.296 27.081 -3.160 -99.200 -91.000 TRP 15 1.040 39.417 17.073 1.473 -99.200 -91.000 TRP6 15 1.020 37.996 16.272 3.181 -99.200 -91.000 HIS 25 0.900 39.343 21.403 9.191 -99.200 -91.000 PHE 30 1.000 35.105 10.469 13.726 -99.200 -91.000 PHE 34 1.000 32.314 10.125 18.837 -99.200 -91.000 HIS 37 0.900 22.745 12.100 15.120 -99.200 -91.000 PHE 44 1.000 34.191 5.143 16.756 -99.200 -91.000 PHE 47 1.000 38.248 6.718 20.115 -99.200 -91.000 HIS 49 0.900 37.422 5.606 27.362 -99.200 -91.000 HIS 65 0.900 38.432 6.541 13.951 -99.200 -91.000 HIS 82 0.900 36.197 8.288 -12.807 -99.200 -91.000 HIS 83 0.900 33.584 6.680 -5.182 -99.200 -91.000 HIS 94 0.900 34.202 1.402 7.913 -99.200 -91.000 HIS 98 0.900 35.657 -1.326 11.839 -99.200 -91.000 TYR 104 0.840 25.042 4.230 14.121 -99.200 -91.000 PHE 107 1.000 22.254 9.342 12.708 -99.200 -91.000 HIS 114 0.900 27.053 22.119 13.076 -99.200 -91.000 HIS 117 0.900 26.745 27.112 7.606 -99.200 -91.000 HIS 120 0.900 37.098 25.787 6.195 -99.200 -91.000 PHE 124 1.000 30.024 23.586 3.211 -99.200 -91.000 PHE 139 1.000 31.651 7.176 1.780 -99.200 -91.000 TYR 147 0.840 27.832 -1.050 4.604 -99.200 -91.000 TYR 152 0.840 25.948 -4.102 7.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================