============================================================================= 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 ============================================================================= 1jx2C1 THR 777 HA 0.00 -0.01 0.17 -0.75 4.39 3.81 1jx2C1 THR 777 HB 0.00 0.02 0.01 -0.04 4.32 4.31 1jx2C1 THR 777 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 1jx2C1 ARG 778 H 0.00 0.25 0.10 -0.55 8.46 8.25 1jx2C1 ARG 778 HA 0.00 0.11 0.39 -0.75 4.34 4.08 1jx2C1 ARG 778 HB2 0.00 0.01 0.06 -0.04 1.90 1.93 1jx2C1 ARG 778 HB3 0.00 0.02 0.11 -0.04 1.80 1.89 1jx2C1 ARG 778 HG2 0.00 0.00 0.11 -0.04 1.67 1.75 1jx2C1 ARG 778 HG3 0.00 0.01 -0.09 -0.04 1.67 1.54 1jx2C1 ARG 778 HD2 0.00 0.00 -0.01 -0.04 3.22 3.18 1jx2C1 ARG 778 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1jx2C1 GLY 779 H 0.00 0.14 -0.23 -0.55 8.43 7.80 1jx2C1 GLY 779 HA2 0.00 0.08 0.41 -0.51 4.01 3.99 1jx2C1 GLY 779 HA3 0.00 0.05 0.25 -0.51 4.01 3.80 1jx2C1 LEU 780 H 0.00 0.38 -0.61 -0.55 8.37 7.60 1jx2C1 LEU 780 HA 0.00 0.03 0.36 -0.75 4.35 3.99 1jx2C1 LEU 780 HB2 0.00 0.22 0.09 -0.04 1.64 1.91 1jx2C1 LEU 780 HB3 0.00 -0.05 0.18 -0.04 1.64 1.73 1jx2C1 LEU 780 HG 0.00 -0.11 -0.00 -0.04 1.64 1.49 1jx2C1 LEU 780 HD13 0.00 0.00 0.06 -0.04 0.93 0.95 1jx2C1 LEU 780 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1jx2C1 VAL 781 H 0.00 0.17 -1.24 -0.55 8.24 6.62 1jx2C1 VAL 781 HA 0.00 0.18 0.65 -0.75 4.13 4.21 1jx2C1 VAL 781 HB 0.00 0.10 0.04 -0.04 2.12 2.22 1jx2C1 VAL 781 HG13 0.00 -0.02 0.03 -0.04 0.97 0.94 1jx2C1 VAL 781 HG23 0.00 -0.00 -0.25 -0.04 0.95 0.65