============================================================================= 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 ============================================================================= 1a7cC1 VAL 912 HA 0.00 -0.08 0.21 -0.75 4.13 3.50 1a7cC1 VAL 912 HB 0.00 -0.03 0.00 -0.04 2.12 2.05 1a7cC1 VAL 912 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.70 1a7cC1 VAL 912 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 1a7cC1 ALA 913 H 0.00 0.16 0.11 -0.55 8.40 8.13 1a7cC1 ALA 913 HA 0.00 0.16 0.87 -0.75 4.34 4.62 1a7cC1 ALA 913 HB3 0.00 0.01 0.04 -0.04 1.41 1.41 1a7cC1 SER 914 H 0.00 0.21 0.02 -0.55 8.46 8.14 1a7cC1 SER 914 HA 0.00 0.27 0.75 -0.75 4.49 4.75 1a7cC1 SER 914 HB2 0.00 0.02 0.04 -0.04 3.95 3.96 1a7cC1 SER 914 HB3 0.00 0.04 -0.19 -0.04 3.93 3.74