============================================================================= 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 ============================================================================= 7lprP1 ALA 4 HA 0.00 -0.09 0.22 -0.75 4.34 3.72 7lprP1 ALA 4 HB3 0.00 -0.02 -0.08 -0.04 1.41 1.27 7lprP1 ALA 3 H 0.00 0.19 0.17 -0.55 8.40 8.21 7lprP1 ALA 3 HA 0.00 0.23 0.95 -0.75 4.34 4.76 7lprP1 ALA 3 HB3 0.00 0.00 -0.03 -0.04 1.41 1.34 7lprP1 PRO 2 HA 0.00 0.13 0.26 -0.51 4.44 4.33 7lprP1 PRO 2 HB2 0.00 0.03 0.07 -0.04 2.28 2.33 7lprP1 PRO 2 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 7lprP1 PRO 2 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 7lprP1 PRO 2 HG3 0.00 0.06 0.05 -0.04 2.03 2.09 7lprP1 PRO 2 HD2 0.00 0.11 0.14 -0.04 3.68 3.89 7lprP1 PRO 2 HD3 0.00 0.21 0.19 -0.04 3.65 4.01