============================================================================= 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 ============================================================================= 3hdaZ1 ALA 1 HA 0.00 -0.09 0.21 -0.75 4.34 3.71 3hdaZ1 ALA 1 HB3 0.00 -0.01 -0.00 -0.04 1.41 1.36 3hdaZ1 GLU 2 H 0.00 0.09 0.10 -0.55 8.60 8.24 3hdaZ1 GLU 2 HA 0.00 0.18 0.71 -0.75 4.29 4.43 3hdaZ1 GLU 2 HB2 0.00 0.00 0.00 -0.04 2.09 2.05 3hdaZ1 GLU 2 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 3hdaZ1 GLU 2 HG2 0.00 0.08 -0.13 -0.04 2.34 2.25 3hdaZ1 GLU 2 HG3 0.00 0.01 -0.02 -0.04 2.34 2.29 3hdaZ1 ALA 3 H 0.00 0.25 0.19 -0.55 8.40 8.29 3hdaZ1 ALA 3 HA 0.00 0.13 0.82 -0.75 4.34 4.54 3hdaZ1 ALA 3 HB3 0.00 0.02 0.04 -0.04 1.41 1.42 3hdaZ1 ALA 4 H 0.00 0.15 0.09 -0.55 8.40 8.10 3hdaZ1 ALA 4 HA 0.00 0.17 0.89 -0.75 4.34 4.65 3hdaZ1 ALA 4 HB3 0.00 0.02 0.00 -0.04 1.41 1.39 3hdaZ1 GLN 5 H 0.00 0.16 0.14 -0.55 8.47 8.23 3hdaZ1 GLN 5 HA 0.00 0.14 0.89 -0.75 4.36 4.63 3hdaZ1 GLN 5 HB2 0.00 -0.02 0.11 -0.04 2.15 2.20 3hdaZ1 GLN 5 HB3 0.00 0.09 -0.04 -0.04 2.02 2.03 3hdaZ1 GLN 5 HG2 0.00 0.02 0.00 -0.04 2.40 2.38 3hdaZ1 GLN 5 HG3 0.00 -0.00 -0.01 -0.04 2.39 2.34 3hdaZ1 GLN 5 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 3hdaZ1 GLN 5 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 3hdaZ1 ALA 6 H 0.00 0.13 0.04 -0.55 8.40 8.02 3hdaZ1 ALA 6 HA 0.00 0.11 0.17 -0.75 4.34 3.87 3hdaZ1 ALA 6 HB3 0.00 0.02 0.07 -0.04 1.41 1.46