============================================================================= 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 ============================================================================= 2dvrP1 LYS 8 HA 0.00 -0.06 0.14 -0.75 4.32 3.64 2dvrP1 GLY 9 H 0.00 0.20 0.08 -0.55 8.43 8.17 2dvrP1 GLY 9 HA2 0.00 -0.08 0.30 -0.51 4.01 3.72 2dvrP1 GLY 9 HA3 0.00 0.14 0.66 -0.51 4.01 4.30 2dvrP1 LEU 10 H 0.00 -0.11 0.19 -0.55 8.37 7.90 2dvrP1 LEU 10 HA 0.00 0.12 0.03 -0.75 4.35 3.75 2dvrP1 LEU 10 HB2 0.00 0.10 0.24 -0.04 1.64 1.94 2dvrP1 LEU 10 HB3 0.00 -0.07 0.10 -0.04 1.64 1.63 2dvrP1 LEU 10 HG 0.00 0.10 -0.16 -0.04 1.64 1.54 2dvrP1 LEU 10 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 2dvrP1 LEU 10 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 2dvrP1 GLY 11 H 0.00 -0.07 0.13 -0.55 8.43 7.94 2dvrP1 GLY 11 HA2 0.00 0.03 0.25 -0.51 4.01 3.78 2dvrP1 GLY 11 HA3 0.00 0.19 0.08 -0.51 4.01 3.77 2dvrP1 GLY 13 HA2 0.00 -0.06 0.31 -0.51 4.01 3.75 2dvrP1 GLY 13 HA3 0.00 -0.02 0.22 -0.51 4.01 3.70 2dvrP1 GLY 14 H 0.00 0.13 0.12 -0.55 8.43 8.13 2dvrP1 GLY 14 HA2 0.00 0.10 0.26 -0.51 4.01 3.86 2dvrP1 GLY 14 HA3 0.00 0.01 0.17 -0.51 4.01 3.68 2dvrP1 ALA 15 H 0.00 0.08 0.06 -0.55 8.40 7.99 2dvrP1 ALA 15 HA 0.00 0.13 0.50 -0.75 4.34 4.21 2dvrP1 ALA 15 HB3 0.00 0.06 -0.18 -0.04 1.41 1.24