============================================================================= 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 ============================================================================= 1gblP1 ALA 4 HA 0.00 -0.07 0.19 -0.75 4.34 3.71 1gblP1 ALA 4 HB3 0.00 -0.02 0.01 -0.04 1.41 1.36 1gblP1 ALA 3 H 0.00 0.20 0.17 -0.55 8.40 8.22 1gblP1 ALA 3 HA 0.00 0.19 0.84 -0.75 4.34 4.62 1gblP1 ALA 3 HB3 0.00 -0.00 0.00 -0.04 1.41 1.37 1gblP1 PRO 2 HA 0.00 0.12 0.34 -0.51 4.44 4.38 1gblP1 PRO 2 HB2 0.00 0.02 0.06 -0.04 2.28 2.32 1gblP1 PRO 2 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1gblP1 PRO 2 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1gblP1 PRO 2 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 1gblP1 PRO 2 HD2 0.00 0.10 0.13 -0.04 3.68 3.87 1gblP1 PRO 2 HD3 0.00 0.18 0.19 -0.04 3.65 3.98