============================================================================= 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 ============================================================================= 3kqiB1 ALA 1 HA 0.00 -0.09 0.19 -0.75 4.34 3.68 3kqiB1 ALA 1 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 3kqiB1 ARG 2 H 0.00 0.05 0.10 -0.55 8.46 8.06 3kqiB1 ARG 2 HA 0.00 0.12 0.72 -0.75 4.34 4.43 3kqiB1 ARG 2 HB2 0.00 -0.04 0.11 -0.04 1.90 1.93 3kqiB1 ARG 2 HB3 0.00 0.04 0.04 -0.04 1.80 1.84 3kqiB1 ARG 2 HG2 0.00 0.04 0.01 -0.04 1.67 1.68 3kqiB1 ARG 2 HG3 0.00 -0.04 0.01 -0.04 1.67 1.60 3kqiB1 ARG 2 HD2 0.00 -0.01 0.01 -0.04 3.22 3.17 3kqiB1 ARG 2 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 3kqiB1 THR 3 H 0.00 0.24 0.10 -0.55 8.28 8.08 3kqiB1 THR 3 HA 0.00 0.22 0.78 -0.75 4.39 4.63 3kqiB1 THR 3 HB 0.00 0.02 0.06 -0.04 4.32 4.36 3kqiB1 THR 3 HG23 0.00 0.02 -0.33 -0.04 1.22 0.88 3kqiB1 GLN 5 HA 0.00 -0.08 0.23 -0.75 4.36 3.76 3kqiB1 GLN 5 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 3kqiB1 GLN 5 HB3 0.00 0.07 -0.10 -0.04 2.02 1.95 3kqiB1 GLN 5 HG2 0.00 0.02 -0.01 -0.04 2.40 2.37 3kqiB1 GLN 5 HG3 0.00 -0.04 0.04 -0.04 2.39 2.35 3kqiB1 GLN 5 HE21 0.00 0.02 -0.06 -0.04 6.97 6.89 3kqiB1 GLN 5 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 3kqiB1 THR 6 H 0.00 0.11 0.02 -0.55 8.28 7.86 3kqiB1 THR 6 HA 0.00 0.28 0.77 -0.75 4.39 4.68 3kqiB1 THR 6 HB 0.00 0.01 0.07 -0.04 4.32 4.36 3kqiB1 THR 6 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13