============================================================================= 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 ============================================================================= 2vxcC1 GLN 140 HA 0.00 -0.04 0.24 -0.75 4.36 3.81 2vxcC1 GLN 140 HB2 0.00 -0.08 0.07 -0.04 2.15 2.10 2vxcC1 GLN 140 HB3 0.00 0.08 -0.04 -0.04 2.02 2.01 2vxcC1 GLN 140 HG2 0.00 -0.03 0.04 -0.04 2.40 2.36 2vxcC1 GLN 140 HG3 0.00 -0.03 -0.00 -0.04 2.39 2.32 2vxcC1 GLN 140 HE21 0.00 -0.02 0.00 -0.04 6.97 6.91 2vxcC1 GLN 140 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.59 2vxcC1 GLU 141 H 0.00 0.04 0.04 -0.55 8.60 8.14 2vxcC1 GLU 141 HA 0.00 -0.05 0.36 -0.75 4.29 3.84 2vxcC1 GLU 141 HB2 0.00 0.41 0.32 -0.04 2.09 2.77 2vxcC1 GLU 141 HB3 0.00 -0.11 0.10 -0.04 1.99 1.94 2vxcC1 GLU 141 HG2 0.00 0.00 -0.09 -0.04 2.34 2.21 2vxcC1 GLU 141 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28 2vxcC1 LEU 142 H 0.00 0.07 0.02 -0.55 8.37 7.92 2vxcC1 LEU 142 HA 0.00 0.27 0.60 -0.75 4.35 4.47 2vxcC1 LEU 142 HB2 0.00 -0.05 -0.10 -0.04 1.64 1.45 2vxcC1 LEU 142 HB3 0.00 0.01 0.02 -0.04 1.64 1.63 2vxcC1 LEU 142 HG 0.00 0.04 -0.02 -0.04 1.64 1.61 2vxcC1 LEU 142 HD13 0.00 0.17 -0.31 -0.04 0.93 0.74 2vxcC1 LEU 142 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79