============================================================================= 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 ============================================================================= 2vnfB1 ALA 1 HA 0.00 -0.08 0.18 -0.75 4.34 3.68 2vnfB1 ALA 1 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.35 2vnfB1 ARG 2 H 0.00 0.08 0.09 -0.55 8.46 8.07 2vnfB1 ARG 2 HA 0.00 0.16 0.83 -0.75 4.34 4.58 2vnfB1 ARG 2 HB2 0.00 -0.04 0.14 -0.04 1.90 1.96 2vnfB1 ARG 2 HB3 0.00 0.03 0.02 -0.04 1.80 1.82 2vnfB1 ARG 2 HG2 0.00 0.05 -0.02 -0.04 1.67 1.66 2vnfB1 ARG 2 HG3 0.00 -0.05 -0.03 -0.04 1.67 1.55 2vnfB1 ARG 2 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 2vnfB1 ARG 2 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2vnfB1 THR 3 H 0.00 0.29 0.10 -0.55 8.28 8.13 2vnfB1 THR 3 HA 0.00 0.21 0.73 -0.75 4.39 4.58 2vnfB1 THR 3 HB 0.00 0.00 0.04 -0.04 4.32 4.32 2vnfB1 THR 3 HG23 0.00 0.03 -0.40 -0.04 1.22 0.82 2vnfB1 GLN 5 HA 0.00 -0.09 0.26 -0.75 4.36 3.77 2vnfB1 GLN 5 HB2 0.00 -0.00 0.04 -0.04 2.15 2.15 2vnfB1 GLN 5 HB3 0.00 0.02 -0.04 -0.04 2.02 1.95 2vnfB1 GLN 5 HG2 0.00 -0.01 -0.00 -0.04 2.40 2.34 2vnfB1 GLN 5 HG3 0.00 0.01 0.00 -0.04 2.39 2.36 2vnfB1 GLN 5 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 2vnfB1 GLN 5 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2vnfB1 THR 6 H 0.00 0.06 0.02 -0.55 8.28 7.82 2vnfB1 THR 6 HA 0.00 0.12 0.11 -0.75 4.39 3.86 2vnfB1 THR 6 HB 0.00 -0.01 0.11 -0.04 4.32 4.37 2vnfB1 THR 6 HG23 0.00 0.00 0.04 -0.04 1.22 1.22