============================================================================= 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 ============================================================================= 2j9kD1 THR 1 HA 0.00 -0.03 0.14 -0.75 4.39 3.76 2j9kD1 THR 1 HB 0.00 -0.01 0.05 -0.04 4.32 4.33 2j9kD1 THR 1 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 2j9kD1 ILE 2 H 0.00 0.25 0.02 -0.55 8.25 7.97 2j9kD1 ILE 2 HA 0.00 0.23 0.81 -0.75 4.18 4.47 2j9kD1 ILE 2 HB 0.00 -0.01 0.09 -0.04 1.89 1.93 2j9kD1 ILE 2 HG12 0.00 -0.02 -0.17 -0.04 1.49 1.26 2j9kD1 ILE 2 HG13 0.00 -0.02 -0.04 -0.04 1.21 1.10 2j9kD1 ILE 2 HG23 0.00 0.00 0.03 -0.04 0.93 0.93 2j9kD1 ILE 2 HD13 0.00 0.06 -0.19 -0.04 0.88 0.71 2j9kD1 GLN 5 HA 0.00 -0.07 0.28 -0.75 4.36 3.82 2j9kD1 GLN 5 HB2 0.00 0.01 -0.04 -0.04 2.15 2.08 2j9kD1 GLN 5 HB3 0.00 -0.02 -0.00 -0.04 2.02 1.95 2j9kD1 GLN 5 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.31 2j9kD1 GLN 5 HG3 0.00 -0.00 -0.05 -0.04 2.39 2.29 2j9kD1 GLN 5 HE21 0.00 -0.05 -0.09 -0.04 6.97 6.79 2j9kD1 GLN 5 HE22 0.00 0.10 -0.06 -0.04 7.69 7.69 2j9kD1 ARG 6 H 0.00 0.20 0.03 -0.55 8.46 8.13 2j9kD1 ARG 6 HA 0.00 0.23 0.63 -0.75 4.34 4.44 2j9kD1 ARG 6 HB2 0.00 -0.01 0.05 -0.04 1.90 1.89 2j9kD1 ARG 6 HB3 0.00 -0.01 0.04 -0.04 1.80 1.79 2j9kD1 ARG 6 HG2 0.00 0.05 -0.14 -0.04 1.67 1.54 2j9kD1 ARG 6 HG3 0.00 0.02 -0.41 -0.04 1.67 1.25 2j9kD1 ARG 6 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 2j9kD1 ARG 6 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13