============================================================================= 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 ============================================================================= 1xgyP1 THR 1 HA 0.00 -0.02 0.25 -0.75 4.39 3.86 1xgyP1 THR 1 HB 0.00 0.03 0.06 -0.04 4.32 4.37 1xgyP1 THR 1 HG23 0.00 -0.08 -0.08 -0.04 1.22 1.02 1xgyP1 GLY 2 H 0.00 0.18 0.13 -0.55 8.43 8.19 1xgyP1 GLY 2 HA2 0.00 0.12 0.48 -0.51 4.01 4.10 1xgyP1 GLY 2 HA3 0.00 0.09 0.34 -0.51 4.01 3.92 1xgyP1 ALA 3 H 0.00 0.07 -0.20 -0.55 8.40 7.72 1xgyP1 ALA 3 HA 0.00 0.12 0.44 -0.75 4.34 4.15 1xgyP1 ALA 3 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1xgyP1 LEU 4 H 0.00 0.12 -0.58 -0.55 8.37 7.37 1xgyP1 LEU 4 HA 0.00 0.17 0.77 -0.75 4.35 4.53 1xgyP1 LEU 4 HB2 0.00 -0.10 -0.03 -0.04 1.64 1.48 1xgyP1 LEU 4 HB3 0.00 0.16 0.11 -0.04 1.64 1.86 1xgyP1 LEU 4 HG 0.00 0.04 -0.14 -0.04 1.64 1.50 1xgyP1 LEU 4 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1xgyP1 LEU 4 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 1xgyP1 GLN 5 H 0.00 0.46 0.15 -0.55 8.47 8.54 1xgyP1 GLN 5 HA 0.00 0.10 0.47 -0.75 4.36 4.17 1xgyP1 GLN 5 HB2 0.00 -0.08 0.07 -0.04 2.15 2.10 1xgyP1 GLN 5 HB3 0.00 -0.04 0.03 -0.04 2.02 1.97 1xgyP1 GLN 5 HG2 0.00 -0.04 0.01 -0.04 2.40 2.33 1xgyP1 GLN 5 HG3 0.00 0.31 0.12 -0.04 2.39 2.78 1xgyP1 GLN 5 HE21 0.00 -0.07 -0.03 -0.04 6.97 6.82 1xgyP1 GLN 5 HE22 0.00 0.23 -0.04 -0.04 7.69 7.84 1xgyP1 GLU 6 H 0.00 0.30 -0.16 -0.55 8.60 8.19 1xgyP1 GLU 6 HA 0.00 0.12 0.41 -0.75 4.29 4.06 1xgyP1 GLU 6 HB2 0.00 0.14 0.10 -0.04 2.09 2.29 1xgyP1 GLU 6 HB3 0.00 -0.05 0.06 -0.04 1.99 1.96 1xgyP1 GLU 6 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.25 1xgyP1 GLU 6 HG3 0.00 -0.03 0.17 -0.04 2.34 2.44