============================================================================= 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 ============================================================================= 1ok7C1 ARG 10 HA 0.00 -0.02 0.11 -0.75 4.34 3.68 1ok7C1 ARG 10 HB2 0.00 -0.02 -0.04 -0.04 1.90 1.80 1ok7C1 ARG 10 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 1ok7C1 ARG 10 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 1ok7C1 ARG 10 HG3 0.00 0.00 0.03 -0.04 1.67 1.67 1ok7C1 ARG 10 HD2 0.00 -0.00 0.03 -0.04 3.22 3.21 1ok7C1 ARG 10 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1ok7C1 GLN 11 H 0.00 0.20 0.08 -0.55 8.47 8.20 1ok7C1 GLN 11 HA 0.00 -0.02 0.48 -0.75 4.36 4.07 1ok7C1 GLN 11 HB2 0.00 -0.02 0.12 -0.04 2.15 2.20 1ok7C1 GLN 11 HB3 0.00 -0.02 0.13 -0.04 2.02 2.09 1ok7C1 GLN 11 HG2 0.00 -0.07 -0.01 -0.04 2.40 2.28 1ok7C1 GLN 11 HG3 0.00 0.21 -0.24 -0.04 2.39 2.32 1ok7C1 GLN 11 HE21 0.00 -0.10 0.04 -0.04 6.97 6.87 1ok7C1 GLN 11 HE22 0.00 0.63 0.13 -0.04 7.69 8.41 1ok7C1 LEU 12 H 0.00 0.07 0.22 -0.55 8.37 8.11 1ok7C1 LEU 12 HA 0.00 0.13 0.64 -0.75 4.35 4.36 1ok7C1 LEU 12 HB2 0.00 -0.04 0.05 -0.04 1.64 1.62 1ok7C1 LEU 12 HB3 0.00 -0.01 0.11 -0.04 1.64 1.70 1ok7C1 LEU 12 HG 0.00 0.09 0.07 -0.04 1.64 1.76 1ok7C1 LEU 12 HD13 0.00 -0.01 0.02 -0.04 0.93 0.89 1ok7C1 LEU 12 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 1ok7C1 VAL 13 H 0.00 0.16 0.16 -0.55 8.24 8.01 1ok7C1 VAL 13 HA 0.00 0.22 1.05 -0.75 4.13 4.64 1ok7C1 VAL 13 HB 0.00 0.01 0.07 -0.04 2.12 2.16 1ok7C1 VAL 13 HG13 0.00 0.02 -0.15 -0.04 0.97 0.79 1ok7C1 VAL 13 HG23 0.00 -0.00 -0.03 -0.04 0.95 0.88 1ok7C1 LEU 14 H 0.00 0.11 0.13 -0.55 8.37 8.07 1ok7C1 LEU 14 HA 0.00 0.12 0.51 -0.75 4.35 4.22 1ok7C1 LEU 14 HB2 0.00 -0.02 0.04 -0.04 1.64 1.62 1ok7C1 LEU 14 HB3 0.00 0.03 -0.06 -0.04 1.64 1.56 1ok7C1 LEU 14 HG 0.00 -0.00 0.01 -0.04 1.64 1.61 1ok7C1 LEU 14 HD13 0.00 0.01 -0.01 -0.04 0.93 0.88 1ok7C1 LEU 14 HD23 0.00 0.02 -0.03 -0.04 0.89 0.83 1ok7C1 GLY 15 H 0.00 0.17 0.08 -0.55 8.43 8.14 1ok7C1 GLY 15 HA2 0.00 0.15 0.72 -0.51 4.01 4.37 1ok7C1 GLY 15 HA3 0.00 0.04 0.38 -0.51 4.01 3.92 1ok7C1 LEU 16 H 0.00 0.34 -0.14 -0.55 8.37 8.02 1ok7C1 LEU 16 HA 0.00 0.13 0.25 -0.75 4.35 3.97 1ok7C1 LEU 16 HB2 0.00 0.03 0.05 -0.04 1.64 1.68 1ok7C1 LEU 16 HB3 0.00 0.02 0.04 -0.04 1.64 1.65 1ok7C1 LEU 16 HG 0.00 0.02 -0.15 -0.04 1.64 1.47 1ok7C1 LEU 16 HD13 0.00 0.01 -0.00 -0.04 0.93 0.89 1ok7C1 LEU 16 HD23 0.00 0.01 -0.08 -0.04 0.89 0.77