============================================================================= 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 ============================================================================= 2fgeE1 ALA 1 HA 0.00 -0.09 0.20 -0.75 4.34 3.70 2fgeE1 ALA 1 HB3 0.00 -0.01 -0.00 -0.04 1.41 1.36 2fgeE1 ALA 2 H 0.00 0.16 0.06 -0.55 8.40 8.08 2fgeE1 ALA 2 HA 0.00 0.16 0.84 -0.75 4.34 4.59 2fgeE1 ALA 2 HB3 0.00 0.00 0.02 -0.04 1.41 1.40 2fgeE1 LEU 3 H 0.00 0.22 0.05 -0.55 8.37 8.09 2fgeE1 LEU 3 HA 0.00 0.11 0.87 -0.75 4.35 4.57 2fgeE1 LEU 3 HB2 0.00 -0.01 0.11 -0.04 1.64 1.70 2fgeE1 LEU 3 HB3 0.00 0.07 0.00 -0.04 1.64 1.67 2fgeE1 LEU 3 HG 0.00 -0.07 -0.29 -0.04 1.64 1.24 2fgeE1 LEU 3 HD13 0.00 0.01 -0.04 -0.04 0.93 0.85 2fgeE1 LEU 3 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 2fgeE1 THR 4 H 0.00 0.13 0.12 -0.55 8.28 7.99 2fgeE1 THR 4 HA 0.00 0.11 0.43 -0.75 4.39 4.18 2fgeE1 THR 4 HB 0.00 -0.09 0.07 -0.04 4.32 4.25 2fgeE1 THR 4 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 2fgeE1 ARG 5 H 0.00 0.07 0.15 -0.55 8.46 8.13 2fgeE1 ARG 5 HA 0.00 0.17 0.67 -0.75 4.34 4.42 2fgeE1 ARG 5 HB2 0.00 -0.01 0.14 -0.04 1.90 1.99 2fgeE1 ARG 5 HB3 0.00 -0.01 0.02 -0.04 1.80 1.77 2fgeE1 ARG 5 HG2 0.00 0.04 0.06 -0.04 1.67 1.73 2fgeE1 ARG 5 HG3 0.00 -0.00 0.02 -0.04 1.67 1.64 2fgeE1 ARG 5 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 2fgeE1 ARG 5 HD3 0.00 0.01 -0.17 -0.04 3.22 3.02 2fgeE1 ALA 6 H 0.00 0.07 -0.03 -0.55 8.40 7.90 2fgeE1 ALA 6 HA 0.00 0.29 0.67 -0.75 4.34 4.54 2fgeE1 ALA 6 HB3 0.00 0.02 0.01 -0.04 1.41 1.40