============================================================================= 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 ============================================================================= 1a7cB1 VAL 902 HA 0.00 -0.07 0.20 -0.75 4.13 3.51 1a7cB1 VAL 902 HB 0.00 -0.02 0.04 -0.04 2.12 2.10 1a7cB1 VAL 902 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.82 1a7cB1 VAL 902 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 1a7cB1 ALA 903 H 0.00 0.19 0.13 -0.55 8.40 8.18 1a7cB1 ALA 903 HA 0.00 0.15 0.69 -0.75 4.34 4.43 1a7cB1 ALA 903 HB3 0.00 0.01 -0.04 -0.04 1.41 1.35 1a7cB1 SER 904 H 0.00 0.33 0.04 -0.55 8.46 8.28 1a7cB1 SER 904 HA 0.00 0.20 0.52 -0.75 4.49 4.46 1a7cB1 SER 904 HB2 0.00 0.00 -0.04 -0.04 3.95 3.87 1a7cB1 SER 904 HB3 0.00 0.01 0.05 -0.04 3.93 3.95