============================================================================= 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 ============================================================================= 1v4fA1 GLY 1 HA2 0.00 -0.10 0.15 -0.51 4.01 3.55 1v4fA1 GLY 1 HA3 0.00 -0.02 0.17 -0.51 4.01 3.64 1v4fA1 PRO 2 HA 0.00 0.10 0.34 -0.51 4.44 4.37 1v4fA1 PRO 2 HB2 0.00 0.05 0.04 -0.04 2.28 2.32 1v4fA1 PRO 2 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 1v4fA1 PRO 2 HG2 0.00 0.00 0.04 -0.04 2.03 2.03 1v4fA1 PRO 2 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 1v4fA1 PRO 2 HD2 0.00 0.10 0.12 -0.04 3.68 3.86 1v4fA1 PRO 2 HD3 0.00 0.07 0.13 -0.04 3.65 3.81 1v4fA1 GLY 4 HA2 0.00 -0.07 0.03 -0.51 4.01 3.46 1v4fA1 GLY 4 HA3 0.00 -0.04 0.26 -0.51 4.01 3.73 1v4fA1 PRO 5 HA 0.00 0.08 0.31 -0.51 4.44 4.32 1v4fA1 PRO 5 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 1v4fA1 PRO 5 HB3 0.00 0.00 0.07 -0.04 2.02 2.06 1v4fA1 PRO 5 HG2 0.00 -0.00 0.04 -0.04 2.03 2.03 1v4fA1 PRO 5 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 1v4fA1 PRO 5 HD2 0.00 0.09 0.13 -0.04 3.68 3.86 1v4fA1 PRO 5 HD3 0.00 0.12 0.09 -0.04 3.65 3.82 1v4fA1 GLY 7 HA2 0.00 0.03 -0.19 -0.51 4.01 3.34 1v4fA1 GLY 7 HA3 0.00 -0.01 0.11 -0.51 4.01 3.60