============================================================================= 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 ============================================================================= 2o9kB1 ALA 1 HA 0.00 -0.02 0.14 -0.75 4.34 3.71 2o9kB1 ALA 1 HB3 0.00 -0.02 0.07 -0.04 1.41 1.41 2o9kB1 ARG 2 H 0.00 0.10 0.09 -0.55 8.46 8.09 2o9kB1 ARG 2 HA 0.00 0.09 0.44 -0.75 4.34 4.12 2o9kB1 ARG 2 HB2 0.00 0.00 0.12 -0.04 1.90 1.98 2o9kB1 ARG 2 HB3 0.00 -0.04 0.11 -0.04 1.80 1.83 2o9kB1 ARG 2 HG2 0.00 0.04 -0.15 -0.04 1.67 1.52 2o9kB1 ARG 2 HG3 0.00 -0.00 0.07 -0.04 1.67 1.69 2o9kB1 ARG 2 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.14 2o9kB1 ARG 2 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.16 2o9kB1 THR 3 H 0.00 -0.01 -0.53 -0.55 8.28 7.19 2o9kB1 THR 3 HA 0.00 0.12 0.29 -0.75 4.39 4.04 2o9kB1 THR 3 HB 0.00 0.02 0.05 -0.04 4.32 4.35 2o9kB1 THR 3 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 2o9kB1 GLN 5 HA 0.00 -0.08 0.24 -0.75 4.36 3.76 2o9kB1 GLN 5 HB2 0.00 -0.07 -0.02 -0.04 2.15 2.02 2o9kB1 GLN 5 HB3 0.00 0.01 0.03 -0.04 2.02 2.02 2o9kB1 GLN 5 HG2 0.00 0.02 0.10 -0.04 2.40 2.48 2o9kB1 GLN 5 HG3 0.00 0.00 0.08 -0.04 2.39 2.43 2o9kB1 GLN 5 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 2o9kB1 GLN 5 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 2o9kB1 THR 6 H 0.00 0.06 0.02 -0.55 8.28 7.81 2o9kB1 THR 6 HA 0.00 0.23 0.70 -0.75 4.39 4.57 2o9kB1 THR 6 HB 0.00 -0.03 0.04 -0.04 4.32 4.29 2o9kB1 THR 6 HG23 0.00 0.04 -0.22 -0.04 1.22 0.99