============================================================================= 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 ============================================================================= 2f6jP1 ALA 1 HA 0.00 -0.10 0.20 -0.75 4.34 3.69 2f6jP1 ALA 1 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 2f6jP1 ARG 2 H 0.00 0.06 0.10 -0.55 8.46 8.06 2f6jP1 ARG 2 HA 0.00 0.11 0.63 -0.75 4.34 4.33 2f6jP1 ARG 2 HB2 0.00 -0.04 0.12 -0.04 1.90 1.94 2f6jP1 ARG 2 HB3 0.00 0.04 0.04 -0.04 1.80 1.83 2f6jP1 ARG 2 HG2 0.00 0.04 0.00 -0.04 1.67 1.67 2f6jP1 ARG 2 HG3 0.00 -0.04 0.00 -0.04 1.67 1.59 2f6jP1 ARG 2 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 2f6jP1 ARG 2 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 2f6jP1 THR 3 H 0.00 0.25 0.11 -0.55 8.28 8.09 2f6jP1 THR 3 HA 0.00 0.19 0.67 -0.75 4.39 4.49 2f6jP1 THR 3 HB 0.00 0.01 0.07 -0.04 4.32 4.36 2f6jP1 THR 3 HG23 0.00 0.02 -0.39 -0.04 1.22 0.81 2f6jP1 GLN 5 HA 0.00 -0.10 0.22 -0.75 4.36 3.73 2f6jP1 GLN 5 HB2 0.00 0.05 -0.00 -0.04 2.15 2.15 2f6jP1 GLN 5 HB3 0.00 -0.09 0.05 -0.04 2.02 1.95 2f6jP1 GLN 5 HG2 0.00 0.00 -0.02 -0.04 2.40 2.34 2f6jP1 GLN 5 HG3 0.00 -0.04 0.02 -0.04 2.39 2.33 2f6jP1 GLN 5 HE21 0.00 0.07 -0.43 -0.04 6.97 6.57 2f6jP1 GLN 5 HE22 0.00 0.03 -0.06 -0.04 7.69 7.61 2f6jP1 THR 6 H 0.00 0.02 0.02 -0.55 8.28 7.77 2f6jP1 THR 6 HA 0.00 0.10 0.20 -0.75 4.39 3.94 2f6jP1 THR 6 HB 0.00 0.00 0.08 -0.04 4.32 4.36 2f6jP1 THR 6 HG23 0.00 0.00 0.04 -0.04 1.22 1.22