============================================================================= 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 ============================================================================= 2npmY1 ARG 1002 HA 0.00 -0.02 0.11 -0.75 4.34 3.68 2npmY1 ALA 1003 H 0.00 0.15 0.09 -0.55 8.40 8.09 2npmY1 ALA 1003 HA 0.00 0.03 0.67 -0.75 4.34 4.28 2npmY1 ALA 1003 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 2npmY1 ILE 1004 H 0.00 0.08 0.08 -0.55 8.25 7.86 2npmY1 ILE 1004 HA 0.00 0.19 0.37 -0.75 4.18 3.99 2npmY1 LEU 1006 HA 0.00 -0.02 0.20 -0.75 4.35 3.78 2npmY1 LEU 1006 HB2 0.00 -0.00 0.10 -0.04 1.64 1.70 2npmY1 LEU 1006 HB3 0.00 -0.01 0.08 -0.04 1.64 1.67 2npmY1 LEU 1006 HG 0.00 -0.08 -0.18 -0.04 1.64 1.34 2npmY1 LEU 1006 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 2npmY1 LEU 1006 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 2npmY1 PRO 1007 HA 0.00 0.13 0.39 -0.51 4.44 4.46 2npmY1 PRO 1007 HB2 0.00 0.00 0.06 -0.04 2.28 2.31 2npmY1 PRO 1007 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2npmY1 PRO 1007 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 2npmY1 PRO 1007 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 2npmY1 PRO 1007 HD2 0.00 0.07 0.10 -0.04 3.68 3.81 2npmY1 PRO 1007 HD3 0.00 0.12 0.07 -0.04 3.65 3.80