============================================================================= 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 47.741 14.668 155.652 -99.200 -91.000 HIS 5 0.900 43.208 21.955 156.276 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x27J1 ASP 761 HA 0.02 -0.01 0.05 -0.75 4.63 3.93 1x27J1 ASP 761 HB2 0.01 -0.03 0.01 -0.04 2.71 2.66 1x27J1 ASP 761 HB3 0.02 0.01 0.01 -0.04 2.70 2.69 1x27J1 ASP 763 HA 0.08 -0.05 0.16 -0.75 4.63 4.07 1x27J1 ASP 763 HB2 0.05 0.01 0.03 -0.04 2.71 2.76 1x27J1 ASP 763 HB3 0.20 -0.08 0.14 -0.04 2.70 2.92 1x27J1 TYR 764 H -0.39 0.14 0.11 -0.55 8.29 7.60 1x27J1 TYR 764 HA -0.12 0.15 0.43 -0.75 4.56 4.27 1x27J1 TYR 764 HB2 -0.13 0.04 -0.38 -0.04 3.06 2.54 1x27J1 TYR 764 HB3 -0.17 -0.03 -0.01 -0.04 2.98 2.73 1x27J1 TYR 764 HD2 -0.06 0.16 0.15 -0.04 7.15 7.36 1x27J1 TYR 764 HE2 -0.03 -0.00 0.04 -0.04 6.85 6.82 1x27J1 VAL 765 H 0.20 0.18 0.08 -0.55 8.24 8.14 1x27J1 VAL 765 HA -0.06 0.10 0.48 -0.75 4.13 3.89 1x27J1 VAL 765 HB 0.11 0.00 0.23 -0.04 2.12 2.42 1x27J1 VAL 765 HG13 0.02 -0.00 0.01 -0.04 0.97 0.95 1x27J1 VAL 765 HG23 -0.11 0.01 0.07 -0.04 0.95 0.88 1x27J1 HIS 766 H -0.07 0.48 0.24 -0.55 8.41 8.50 1x27J1 HIS 766 HA 0.04 0.09 0.19 -0.75 4.63 4.20 1x27J1 HIS 766 HB2 0.02 0.01 0.12 -0.04 3.26 3.37 1x27J1 HIS 766 HB3 0.02 0.00 0.07 -0.04 3.20 3.25 1x27J1 HIS 766 HD2 0.02 0.02 0.09 -0.04 6.97 7.06 1x27J1 HIS 766 HE1 0.04 0.02 -0.02 -0.04 7.75 7.74