============================================================================= 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 ============================================================================= 2fsaP1 ALA 1 HA 0.00 -0.10 0.21 -0.75 4.34 3.69 2fsaP1 ALA 1 HB3 0.00 -0.00 -0.01 -0.04 1.41 1.35 2fsaP1 ARG 2 H 0.00 0.05 0.10 -0.55 8.46 8.06 2fsaP1 ARG 2 HA 0.00 0.10 0.62 -0.75 4.34 4.31 2fsaP1 ARG 2 HB2 0.00 -0.04 0.12 -0.04 1.90 1.94 2fsaP1 ARG 2 HB3 0.00 0.03 0.04 -0.04 1.80 1.83 2fsaP1 ARG 2 HG2 0.00 0.04 0.01 -0.04 1.67 1.68 2fsaP1 ARG 2 HG3 0.00 -0.03 0.01 -0.04 1.67 1.60 2fsaP1 ARG 2 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 2fsaP1 ARG 2 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 2fsaP1 THR 3 H 0.00 0.24 0.12 -0.55 8.28 8.09 2fsaP1 THR 3 HA 0.00 0.19 0.68 -0.75 4.39 4.50 2fsaP1 THR 3 HB 0.00 0.01 0.07 -0.04 4.32 4.36 2fsaP1 THR 3 HG23 0.00 0.03 -0.38 -0.04 1.22 0.83 2fsaP1 GLN 5 HA 0.00 -0.11 0.24 -0.75 4.36 3.74 2fsaP1 GLN 5 HB2 0.00 0.07 -0.05 -0.04 2.15 2.13 2fsaP1 GLN 5 HB3 0.00 -0.07 0.03 -0.04 2.02 1.93 2fsaP1 GLN 5 HG2 0.00 -0.00 -0.03 -0.04 2.40 2.33 2fsaP1 GLN 5 HG3 0.00 -0.05 0.01 -0.04 2.39 2.31 2fsaP1 GLN 5 HE21 0.00 0.17 -0.97 -0.04 6.97 6.13 2fsaP1 GLN 5 HE22 0.00 -0.06 -1.61 -0.04 7.69 5.97 2fsaP1 THR 6 H 0.00 0.01 0.02 -0.55 8.28 7.76 2fsaP1 THR 6 HA 0.00 0.11 0.22 -0.75 4.39 3.97 2fsaP1 THR 6 HB 0.00 0.00 0.08 -0.04 4.32 4.36 2fsaP1 THR 6 HG23 0.00 0.00 0.05 -0.04 1.22 1.23