============================================================================= 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 ============================================================================= 1vbe01 ILE 6 HA 0.00 -0.04 0.13 -0.75 4.18 3.51 1vbe01 ILE 6 HB 0.00 -0.04 -0.04 -0.04 1.89 1.76 1vbe01 ILE 6 HG12 0.00 0.02 -0.04 -0.04 1.49 1.43 1vbe01 ILE 6 HG13 0.00 -0.07 -0.42 -0.04 1.21 0.68 1vbe01 ILE 6 HG23 0.00 0.00 0.01 -0.04 0.93 0.90 1vbe01 ILE 6 HD13 0.00 0.00 -0.07 -0.04 0.88 0.77 1vbe01 SER 7 H 0.00 0.16 -0.07 -0.55 8.46 8.00 1vbe01 SER 7 HA 0.00 0.17 0.72 -0.75 4.49 4.63 1vbe01 SER 7 HB2 0.00 0.07 -0.05 -0.04 3.95 3.92 1vbe01 SER 7 HB3 0.00 -0.04 0.14 -0.04 3.93 3.99 1vbe01 GLU 8 H 0.00 0.21 -0.09 -0.55 8.60 8.18 1vbe01 GLU 8 HA 0.00 0.09 0.78 -0.75 4.29 4.41 1vbe01 GLU 8 HB2 0.00 0.02 0.05 -0.04 2.09 2.12 1vbe01 GLU 8 HB3 0.00 0.01 0.12 -0.04 1.99 2.08 1vbe01 GLU 8 HG2 0.00 0.00 -0.00 -0.04 2.34 2.30 1vbe01 GLU 8 HG3 0.00 -0.02 0.00 -0.04 2.34 2.28 1vbe01 VAL 9 H 0.00 0.21 0.04 -0.55 8.24 7.94 1vbe01 VAL 9 HA 0.00 0.30 0.81 -0.75 4.13 4.48 1vbe01 VAL 9 HB 0.00 0.01 0.04 -0.04 2.12 2.13 1vbe01 VAL 9 HG13 0.00 0.04 -0.17 -0.04 0.97 0.80 1vbe01 VAL 9 HG23 0.00 0.01 0.06 -0.04 0.95 0.97