============================================================================= 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 ============================================================================= 3b7tB1 ARG 702 HA 0.00 -0.06 0.17 -0.75 4.34 3.70 3b7tB1 ARG 702 HB2 0.00 -0.00 0.02 -0.04 1.90 1.88 3b7tB1 ARG 702 HB3 0.00 -0.02 0.03 -0.04 1.80 1.77 3b7tB1 ARG 702 HG2 0.00 -0.02 -0.05 -0.04 1.67 1.56 3b7tB1 ARG 702 HG3 0.00 -0.01 -0.32 -0.04 1.67 1.29 3b7tB1 ARG 702 HD2 0.00 0.01 -0.05 -0.04 3.22 3.15 3b7tB1 ARG 702 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.15 3b7tB1 ALA 703 H 0.00 0.13 0.10 -0.55 8.40 8.09 3b7tB1 ALA 703 HA 0.00 0.15 0.92 -0.75 4.34 4.65 3b7tB1 ALA 703 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 3b7tB1 ARG 704 H 0.00 0.11 0.04 -0.55 8.46 8.06 3b7tB1 ARG 704 HA 0.00 0.11 0.19 -0.75 4.34 3.89 3b7tB1 ARG 704 HB2 0.00 -0.00 0.08 -0.04 1.90 1.94 3b7tB1 ARG 704 HB3 0.00 0.02 0.06 -0.04 1.80 1.84 3b7tB1 ARG 704 HG2 0.00 0.03 -0.00 -0.04 1.67 1.65 3b7tB1 ARG 704 HG3 0.00 0.02 0.04 -0.04 1.67 1.70 3b7tB1 ARG 704 HD2 0.00 0.01 0.01 -0.04 3.22 3.21 3b7tB1 ARG 704 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20