============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v7dP1 LYS 755 HA 0.00 -0.09 0.15 -0.75 4.32 3.63 2v7dP1 LYS 755 HB2 0.00 -0.11 0.12 -0.04 1.87 1.84 2v7dP1 LYS 755 HB3 0.00 -0.05 0.06 -0.04 1.79 1.77 2v7dP1 LYS 755 HG2 0.00 -0.06 -0.03 -0.04 1.46 1.33 2v7dP1 LYS 755 HG3 0.00 0.35 -0.18 -0.04 1.46 1.59 2v7dP1 LYS 755 HD2 0.00 -0.06 0.01 -0.04 1.69 1.61 2v7dP1 LYS 755 HD3 0.00 -0.05 0.00 -0.04 1.68 1.59 2v7dP1 LYS 755 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 2v7dP1 LYS 755 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2v7dP1 SER 756 H 0.00 0.01 0.09 -0.55 8.46 8.01 2v7dP1 SER 756 HA 0.00 0.03 0.47 -0.75 4.49 4.24 2v7dP1 SER 756 HB2 0.00 0.03 0.04 -0.04 3.95 3.98 2v7dP1 SER 756 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 2v7dP1 ALA 757 H 0.00 0.03 0.09 -0.55 8.40 7.98 2v7dP1 ALA 757 HA 0.00 0.25 0.50 -0.75 4.34 4.34 2v7dP1 ALA 757 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 2v7dP1 THR 759 HA 0.00 -0.08 0.21 -0.75 4.39 3.77 2v7dP1 THR 759 HB 0.00 -0.01 -0.01 -0.04 4.32 4.26 2v7dP1 THR 759 HG23 0.00 0.02 -0.09 -0.04 1.22 1.11 2v7dP1 THR 760 H 0.00 0.12 0.03 -0.55 8.28 7.88 2v7dP1 THR 760 HA 0.00 0.20 0.92 -0.75 4.39 4.76 2v7dP1 THR 760 HB 0.00 -0.02 -0.01 -0.04 4.32 4.25 2v7dP1 THR 760 HG23 0.00 -0.00 -0.21 -0.04 1.22 0.96 2v7dP1 VAL 761 H 0.00 0.03 0.07 -0.55 8.24 7.79 2v7dP1 VAL 761 HA 0.00 0.16 0.76 -0.75 4.13 4.29 2v7dP1 VAL 761 HB 0.00 -0.06 0.08 -0.04 2.12 2.10 2v7dP1 VAL 761 HG13 0.00 0.02 0.04 -0.04 0.97 0.99 2v7dP1 VAL 761 HG23 0.00 -0.03 -0.11 -0.04 0.95 0.77