============================================================================= 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 ============================================================================= 1okxC1 ALA 1257 HA 0.00 -0.06 0.19 -0.75 4.34 3.72 1okxC1 ALA 1257 HB3 0.00 -0.02 -0.03 -0.04 1.41 1.32 1okxC1 THR 1258 H 0.00 0.24 0.08 -0.55 8.28 8.05 1okxC1 THR 1258 HA 0.00 0.06 0.72 -0.75 4.39 4.41 1okxC1 THR 1258 HB 0.00 0.06 -0.09 -0.04 4.32 4.25 1okxC1 THR 1258 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.17 1okxC1 THR 1259 H 0.00 0.04 0.12 -0.55 8.28 7.89 1okxC1 THR 1259 HA 0.00 0.03 0.47 -0.75 4.39 4.14 1okxC1 THR 1259 HB 0.00 0.23 0.00 -0.04 4.32 4.51 1okxC1 THR 1259 HG23 0.00 0.02 0.02 -0.04 1.22 1.21 1okxC1 LEU 1260 H 0.00 0.06 0.12 -0.55 8.37 8.00 1okxC1 LEU 1260 HA 0.00 0.22 0.60 -0.75 4.35 4.42 1okxC1 LEU 1260 HB2 0.00 -0.03 0.13 -0.04 1.64 1.70 1okxC1 LEU 1260 HB3 0.00 0.00 0.10 -0.04 1.64 1.70 1okxC1 LEU 1260 HG 0.00 -0.00 -0.00 -0.04 1.64 1.59 1okxC1 LEU 1260 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1okxC1 LEU 1260 HD23 0.00 0.03 -0.07 -0.04 0.89 0.81 1okxC1 VAL 1263 HA 0.00 0.02 0.06 -0.75 4.13 3.46 1okxC1 VAL 1263 HB 0.00 -0.01 -0.02 -0.04 2.12 2.06 1okxC1 VAL 1263 HG13 0.00 -0.00 0.02 -0.04 0.97 0.94 1okxC1 VAL 1263 HG23 0.00 0.01 0.02 -0.04 0.95 0.93