============================================================================= 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 33.355 15.313 -9.069 -99.200 -91.000 TRP6 8 1.020 33.283 14.289 -6.941 -99.200 -91.000 HIS 13 0.900 38.181 27.089 -3.223 -99.200 -91.000 TRP 15 1.040 39.375 17.114 1.425 -99.200 -91.000 TRP6 15 1.020 37.982 16.330 3.162 -99.200 -91.000 HIS 25 0.900 39.226 21.462 9.202 -99.200 -91.000 PHE 30 1.000 35.235 10.476 13.855 -99.200 -91.000 PHE 34 1.000 32.252 9.981 18.829 -99.200 -91.000 HIS 37 0.900 22.852 11.928 15.118 -99.200 -91.000 PHE 44 1.000 34.006 5.227 16.699 -99.200 -91.000 PHE 47 1.000 38.577 6.525 20.056 -99.200 -91.000 HIS 49 0.900 37.521 5.510 27.249 -99.200 -91.000 HIS 65 0.900 38.673 6.424 14.016 -99.200 -91.000 HIS 82 0.900 36.237 8.328 -12.823 -99.200 -91.000 HIS 83 0.900 33.498 6.584 -5.200 -99.200 -91.000 HIS 94 0.900 34.192 1.453 7.983 -99.200 -91.000 HIS 98 0.900 35.586 -1.303 11.838 -99.200 -91.000 TYR 104 0.840 24.942 4.348 14.094 -99.200 -91.000 PHE 107 1.000 22.299 9.212 12.747 -99.200 -91.000 HIS 114 0.900 26.998 22.195 12.989 -99.200 -91.000 HIS 117 0.900 26.711 27.111 7.517 -99.200 -91.000 HIS 120 0.900 37.149 25.710 6.209 -99.200 -91.000 PHE 124 1.000 29.962 23.477 3.132 -99.200 -91.000 PHE 139 1.000 31.618 7.249 1.790 -99.200 -91.000 TYR 147 0.840 27.805 -1.108 4.556 -99.200 -91.000 TYR 152 0.840 25.968 -4.139 7.857 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs =============================================================================