============================================================================= 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 ============================================================================= 2b2vD1 ALA 1 HA 0.00 -0.08 0.11 -0.75 4.34 3.62 2b2vD1 ALA 1 HB3 0.00 -0.04 0.02 -0.04 1.41 1.35 2b2vD1 ARG 2 H 0.00 0.01 0.02 -0.55 8.46 7.94 2b2vD1 ARG 2 HA 0.00 -0.03 0.39 -0.75 4.34 3.94 2b2vD1 ARG 2 HB2 0.00 0.01 0.13 -0.04 1.90 2.00 2b2vD1 ARG 2 HB3 0.00 -0.04 0.05 -0.04 1.80 1.77 2b2vD1 ARG 2 HG2 0.00 -0.07 -0.21 -0.04 1.67 1.35 2b2vD1 ARG 2 HG3 0.00 0.05 -1.75 -0.04 1.67 -0.06 2b2vD1 ARG 2 HD2 0.00 -0.05 -0.08 -0.04 3.22 3.06 2b2vD1 ARG 2 HD3 0.00 0.08 0.00 -0.04 3.22 3.26 2b2vD1 THR 3 H 0.00 0.08 -0.07 -0.55 8.28 7.75 2b2vD1 THR 3 HA 0.00 0.27 0.63 -0.75 4.39 4.53 2b2vD1 THR 3 HB 0.00 0.00 0.15 -0.04 4.32 4.43 2b2vD1 THR 3 HG23 0.00 -0.00 -0.19 -0.04 1.22 0.99 2b2vD1 GLN 5 HA 0.00 -0.04 0.25 -0.75 4.36 3.82 2b2vD1 GLN 5 HB2 0.00 -0.01 0.08 -0.04 2.15 2.18 2b2vD1 GLN 5 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2b2vD1 GLN 5 HG2 0.00 0.02 0.02 -0.04 2.40 2.40 2b2vD1 GLN 5 HG3 0.00 -0.01 -0.01 -0.04 2.39 2.33 2b2vD1 GLN 5 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2b2vD1 GLN 5 HE22 0.00 -0.03 -0.08 -0.04 7.69 7.55 2b2vD1 THR 6 H 0.00 0.16 0.05 -0.55 8.28 7.94 2b2vD1 THR 6 HA 0.00 0.09 0.37 -0.75 4.39 4.09 2b2vD1 THR 6 HB 0.00 0.02 0.10 -0.04 4.32 4.41 2b2vD1 THR 6 HG23 0.00 -0.00 0.00 -0.04 1.22 1.18