============================================================================= 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 ============================================================================= 2v87D1 ALA 1 HA 0.00 -0.03 0.04 -0.75 4.34 3.60 2v87D1 ALA 1 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 2v87D1 THR 3 HA 0.00 -0.04 0.05 -0.75 4.39 3.65 2v87D1 THR 3 HB 0.00 -0.01 -0.02 -0.04 4.32 4.26 2v87D1 THR 3 HG23 0.00 0.05 -0.54 -0.04 1.22 0.68 2v87D1 GLN 5 HA 0.00 -0.03 0.22 -0.75 4.36 3.80 2v87D1 GLN 5 HB2 0.00 -0.02 0.12 -0.04 2.15 2.22 2v87D1 GLN 5 HB3 0.00 0.01 0.16 -0.04 2.02 2.15 2v87D1 GLN 5 HG2 0.00 -0.01 0.05 -0.04 2.40 2.40 2v87D1 GLN 5 HG3 0.00 -0.02 0.04 -0.04 2.39 2.38 2v87D1 GLN 5 HE21 0.00 -0.00 0.03 -0.04 6.97 6.96 2v87D1 GLN 5 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 2v87D1 THR 6 H 0.00 0.14 -0.01 -0.55 8.28 7.87 2v87D1 THR 6 HA 0.00 0.20 0.87 -0.75 4.39 4.71 2v87D1 THR 6 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 2v87D1 THR 6 HG23 0.00 0.00 -0.11 -0.04 1.22 1.07 2v87D1 ALA 7 H 0.00 0.02 -0.01 -0.55 8.40 7.86 2v87D1 ALA 7 HA 0.00 0.04 0.56 -0.75 4.34 4.19 2v87D1 ALA 7 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 2v87D1 ARG 8 H 0.00 0.05 0.16 -0.55 8.46 8.11 2v87D1 ARG 8 HA 0.00 0.02 0.39 -0.75 4.34 4.00 2v87D1 LYS 9 H 0.00 -0.01 0.05 -0.55 8.42 7.91 2v87D1 LYS 9 HA 0.00 0.10 0.53 -0.75 4.32 4.20