============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 3 0.840 49.245 43.864 158.757 -99.200 -91.000 HIS 5 0.900 46.174 35.203 154.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x27N1 ASP 761 HA -0.04 -0.01 0.05 -0.75 4.63 3.88 1x27N1 ASP 761 HB2 -0.02 -0.03 0.02 -0.04 2.71 2.64 1x27N1 ASP 761 HB3 -0.02 -0.00 0.01 -0.04 2.70 2.65 1x27N1 ASP 763 HA -0.04 -0.05 0.18 -0.75 4.63 3.97 1x27N1 ASP 763 HB2 -0.03 -0.02 -0.01 -0.04 2.71 2.61 1x27N1 ASP 763 HB3 0.01 -0.07 0.12 -0.04 2.70 2.72 1x27N1 TYR 764 H 0.07 0.17 0.13 -0.55 8.29 8.11 1x27N1 TYR 764 HA -0.04 0.12 0.57 -0.75 4.56 4.45 1x27N1 TYR 764 HB2 -0.01 -0.06 -0.22 -0.04 3.06 2.73 1x27N1 TYR 764 HB3 -0.02 0.10 0.00 -0.04 2.98 3.02 1x27N1 TYR 764 HD2 -0.02 -0.07 0.09 -0.04 7.15 7.11 1x27N1 TYR 764 HE2 -0.01 -0.04 0.03 -0.04 6.85 6.79 1x27N1 VAL 765 H 0.11 0.11 0.15 -0.55 8.24 8.06 1x27N1 VAL 765 HA -0.23 0.04 0.52 -0.75 4.13 3.71 1x27N1 VAL 765 HB -0.10 -0.02 0.13 -0.04 2.12 2.08 1x27N1 VAL 765 HG13 -0.06 0.02 -0.13 -0.04 0.97 0.76 1x27N1 VAL 765 HG23 -0.03 -0.00 0.03 -0.04 0.95 0.91 1x27N1 HIS 766 H -0.35 0.07 0.09 -0.55 8.41 7.68 1x27N1 HIS 766 HA 0.01 0.18 0.36 -0.75 4.63 4.43 1x27N1 HIS 766 HB2 0.00 -0.01 0.10 -0.04 3.26 3.32 1x27N1 HIS 766 HB3 0.00 0.03 0.07 -0.04 3.20 3.26 1x27N1 HIS 766 HD2 0.01 -0.01 0.04 -0.04 6.97 6.97 1x27N1 HIS 766 HE1 0.02 0.02 0.01 -0.04 7.75 7.75