============================================================================= 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 ============================================================================= 3n9nB1 ALA 1 HA 0.00 -0.07 0.18 -0.75 4.34 3.69 3n9nB1 ALA 1 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.33 3n9nB1 ARG 2 H 0.00 0.11 0.09 -0.55 8.46 8.10 3n9nB1 ARG 2 HA 0.00 0.18 0.95 -0.75 4.34 4.71 3n9nB1 ARG 2 HB2 0.00 0.04 0.02 -0.04 1.90 1.92 3n9nB1 ARG 2 HB3 0.00 0.01 0.02 -0.04 1.80 1.79 3n9nB1 ARG 2 HG2 0.00 -0.05 0.14 -0.04 1.67 1.72 3n9nB1 ARG 2 HG3 0.00 0.00 0.10 -0.04 1.67 1.73 3n9nB1 ARG 2 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 3n9nB1 ARG 2 HD3 0.00 0.01 0.01 -0.04 3.22 3.19 3n9nB1 THR 3 H 0.00 0.23 0.06 -0.55 8.28 8.02 3n9nB1 THR 3 HA 0.00 0.24 0.81 -0.75 4.39 4.69 3n9nB1 THR 3 HB 0.00 0.02 0.05 -0.04 4.32 4.35 3n9nB1 THR 3 HG23 0.00 0.03 -0.33 -0.04 1.22 0.88 3n9nB1 GLN 5 HA 0.00 -0.13 0.26 -0.75 4.36 3.74 3n9nB1 GLN 5 HB2 0.00 0.02 -0.04 -0.04 2.15 2.09 3n9nB1 GLN 5 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 3n9nB1 GLN 5 HG2 0.00 -0.01 0.07 -0.04 2.40 2.42 3n9nB1 GLN 5 HG3 0.00 0.03 -0.01 -0.04 2.39 2.37 3n9nB1 GLN 5 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.91 3n9nB1 GLN 5 HE22 0.00 0.01 -0.00 -0.04 7.69 7.65 3n9nB1 THR 6 H 0.00 0.03 0.02 -0.55 8.28 7.78 3n9nB1 THR 6 HA 0.00 0.29 0.79 -0.75 4.39 4.72 3n9nB1 THR 6 HB 0.00 0.00 0.05 -0.04 4.32 4.33 3n9nB1 THR 6 HG23 0.00 0.02 -0.20 -0.04 1.22 1.00