============================================================================= 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 ============================================================================= 3lqiR1 ALA 1 HA 0.00 -0.10 0.21 -0.75 4.34 3.70 3lqiR1 ALA 1 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.34 3lqiR1 ARG 2 H 0.00 0.07 0.09 -0.55 8.46 8.07 3lqiR1 ARG 2 HA 0.00 0.10 0.69 -0.75 4.34 4.38 3lqiR1 ARG 2 HB2 0.00 -0.00 0.09 -0.04 1.90 1.94 3lqiR1 ARG 2 HB3 0.00 -0.03 0.15 -0.04 1.80 1.88 3lqiR1 ARG 2 HG2 0.00 -0.01 -0.09 -0.04 1.67 1.53 3lqiR1 ARG 2 HG3 0.00 0.02 0.07 -0.04 1.67 1.72 3lqiR1 ARG 2 HD2 0.00 0.00 0.01 -0.04 3.22 3.20 3lqiR1 ARG 2 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 3lqiR1 THR 3 H 0.00 0.14 0.11 -0.55 8.28 7.98 3lqiR1 THR 3 HA 0.00 0.24 0.76 -0.75 4.39 4.63 3lqiR1 THR 3 HB 0.00 0.03 0.12 -0.04 4.32 4.43 3lqiR1 THR 3 HG23 0.00 0.05 -0.26 -0.04 1.22 0.96 3lqiR1 GLN 5 HA 0.00 -0.01 0.32 -0.75 4.36 3.92 3lqiR1 GLN 5 HB2 0.00 -0.05 0.10 -0.04 2.15 2.16 3lqiR1 GLN 5 HB3 0.00 0.02 -0.12 -0.04 2.02 1.88 3lqiR1 GLN 5 HG2 0.00 0.03 0.02 -0.04 2.40 2.41 3lqiR1 GLN 5 HG3 0.00 -0.01 0.08 -0.04 2.39 2.42 3lqiR1 GLN 5 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 3lqiR1 GLN 5 HE22 0.00 -0.00 0.03 -0.04 7.69 7.67 3lqiR1 THR 6 H 0.00 0.09 -1.35 -0.55 8.28 6.47 3lqiR1 THR 6 HA 0.00 0.05 0.17 -0.75 4.39 3.86 3lqiR1 THR 6 HB 0.00 0.15 0.17 -0.04 4.32 4.60 3lqiR1 THR 6 HG23 0.00 0.00 0.05 -0.04 1.22 1.23