============================================================================= 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 ============================================================================= 2wphL1 PRO 2 HA 0.00 -0.12 0.21 -0.51 4.44 4.03 2wphL1 PRO 2 HB2 0.00 -0.04 -0.08 -0.04 2.28 2.13 2wphL1 PRO 2 HB3 0.00 -0.01 0.04 -0.04 2.02 2.01 2wphL1 PRO 2 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 2wphL1 PRO 2 HG3 0.00 -0.00 0.02 -0.04 2.03 2.00 2wphL1 PRO 2 HD2 0.00 0.01 0.05 -0.04 3.68 3.69 2wphL1 PRO 2 HD3 0.00 -0.01 0.04 -0.04 3.65 3.64 2wphL1 ARG 3 H 0.00 0.09 0.00 -0.55 8.46 8.00 2wphL1 ARG 3 HA 0.00 0.28 0.71 -0.75 4.34 4.58 2wphL1 ARG 3 HB2 0.00 -0.01 0.08 -0.04 1.90 1.93 2wphL1 ARG 3 HB3 0.00 0.03 0.06 -0.04 1.80 1.84 2wphL1 ARG 3 HG2 0.00 0.05 -0.07 -0.04 1.67 1.61 2wphL1 ARG 3 HG3 0.00 -0.03 -0.24 -0.04 1.67 1.36 2wphL1 ARG 3 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 2wphL1 ARG 3 HD3 0.00 0.00 -0.01 -0.04 3.22 3.18