============================================================================= 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 ============================================================================= 3lobD1 VAL 370 HA 0.00 -0.13 0.21 -0.75 4.13 3.45 3lobD1 VAL 370 HB 0.00 0.03 0.00 -0.04 2.12 2.11 3lobD1 VAL 370 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 3lobD1 VAL 370 HG23 0.00 -0.00 0.03 -0.04 0.95 0.94 3lobD1 LYS 371 H 0.00 0.05 0.08 -0.55 8.42 8.00 3lobD1 LYS 371 HA 0.00 -0.06 0.27 -0.75 4.32 3.78 3lobD1 LYS 371 HB2 0.00 0.26 0.01 -0.04 1.87 2.10 3lobD1 LYS 371 HB3 0.00 0.00 0.18 -0.04 1.79 1.93 3lobD1 LYS 371 HG2 0.00 -0.02 0.00 -0.04 1.46 1.40 3lobD1 LYS 371 HG3 0.00 -0.08 -0.14 -0.04 1.46 1.20 3lobD1 LYS 371 HD2 0.00 0.07 -0.09 -0.04 1.69 1.62 3lobD1 LYS 371 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 3lobD1 LYS 371 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 3lobD1 LYS 371 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 3lobD1 SER 372 H 0.00 -0.03 -0.12 -0.55 8.46 7.77 3lobD1 SER 372 HA 0.00 0.19 0.41 -0.75 4.49 4.33 3lobD1 SER 372 HB2 0.00 0.07 0.00 -0.04 3.95 3.98 3lobD1 SER 372 HB3 0.00 -0.16 0.11 -0.04 3.93 3.84 3lobD1 ILE 373 H 0.00 0.02 -0.04 -0.55 8.25 7.69 3lobD1 ILE 373 HA 0.00 0.14 0.26 -0.75 4.18 3.83 3lobD1 ILE 373 HB 0.00 -0.02 0.05 -0.04 1.89 1.88 3lobD1 ILE 373 HG12 0.00 0.05 -0.01 -0.04 1.49 1.48 3lobD1 ILE 373 HG13 0.00 -0.06 0.02 -0.04 1.21 1.13 3lobD1 ILE 373 HG23 0.00 0.01 0.02 -0.04 0.93 0.93 3lobD1 ILE 373 HD13 0.00 0.01 0.01 -0.04 0.88 0.85