============================================================================= 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 ============================================================================= 3n9oB1 ALA 1 HA 0.00 -0.08 0.19 -0.75 4.34 3.69 3n9oB1 ALA 1 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.34 3n9oB1 ARG 2 H 0.00 0.08 0.09 -0.55 8.46 8.08 3n9oB1 ARG 2 HA 0.00 0.15 0.84 -0.75 4.34 4.57 3n9oB1 ARG 2 HB2 0.00 0.03 -0.01 -0.04 1.90 1.88 3n9oB1 ARG 2 HB3 0.00 0.02 0.06 -0.04 1.80 1.83 3n9oB1 ARG 2 HG2 0.00 -0.05 0.11 -0.04 1.67 1.69 3n9oB1 ARG 2 HG3 0.00 -0.01 0.14 -0.04 1.67 1.76 3n9oB1 ARG 2 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 3n9oB1 ARG 2 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 3n9oB1 THR 3 H 0.00 0.22 0.10 -0.55 8.28 8.05 3n9oB1 THR 3 HA 0.00 0.24 0.82 -0.75 4.39 4.70 3n9oB1 THR 3 HB 0.00 0.02 0.06 -0.04 4.32 4.36 3n9oB1 THR 3 HG23 0.00 0.02 -0.32 -0.04 1.22 0.88 3n9oB1 GLN 5 HA 0.00 -0.10 0.24 -0.75 4.36 3.75 3n9oB1 GLN 5 HB2 0.00 -0.05 0.02 -0.04 2.15 2.08 3n9oB1 GLN 5 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 3n9oB1 GLN 5 HG2 0.00 0.00 0.02 -0.04 2.40 2.38 3n9oB1 GLN 5 HG3 0.00 0.04 -0.14 -0.04 2.39 2.24 3n9oB1 GLN 5 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 3n9oB1 GLN 5 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 3n9oB1 THR 6 H 0.00 0.03 0.02 -0.55 8.28 7.78 3n9oB1 THR 6 HA 0.00 0.28 0.76 -0.75 4.39 4.67 3n9oB1 THR 6 HB 0.00 -0.00 0.05 -0.04 4.32 4.32 3n9oB1 THR 6 HG23 0.00 0.02 -0.23 -0.04 1.22 0.96