============================================================================= 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 ============================================================================= 3lprP1 ALA 4 HA 0.00 -0.08 0.22 -0.75 4.34 3.73 3lprP1 ALA 4 HB3 0.00 -0.02 -0.02 -0.04 1.41 1.33 3lprP1 ALA 3 H 0.00 0.21 0.16 -0.55 8.40 8.22 3lprP1 ALA 3 HA 0.00 0.17 0.78 -0.75 4.34 4.53 3lprP1 ALA 3 HB3 0.00 0.01 -0.07 -0.04 1.41 1.31 3lprP1 PRO 2 HA 0.00 0.12 0.22 -0.51 4.44 4.27 3lprP1 PRO 2 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 3lprP1 PRO 2 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 3lprP1 PRO 2 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 3lprP1 PRO 2 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 3lprP1 PRO 2 HD2 0.00 0.11 0.14 -0.04 3.68 3.89 3lprP1 PRO 2 HD3 0.00 0.20 0.19 -0.04 3.65 4.00