============================================================================= 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 ============================================================================= 1v4fB1 GLY 2 HA2 0.00 -0.09 0.16 -0.51 4.01 3.57 1v4fB1 GLY 2 HA3 0.00 -0.01 0.15 -0.51 4.01 3.64 1v4fB1 PRO 3 HA 0.00 0.12 0.41 -0.51 4.44 4.46 1v4fB1 PRO 3 HB2 0.00 0.06 0.05 -0.04 2.28 2.35 1v4fB1 PRO 3 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 1v4fB1 PRO 3 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 1v4fB1 PRO 3 HG3 0.00 -0.00 0.04 -0.04 2.03 2.03 1v4fB1 PRO 3 HD2 0.00 0.10 0.13 -0.04 3.68 3.87 1v4fB1 PRO 3 HD3 0.00 0.08 0.12 -0.04 3.65 3.81 1v4fB1 GLY 5 HA2 0.00 -0.06 0.07 -0.51 4.01 3.50 1v4fB1 GLY 5 HA3 0.00 -0.03 0.23 -0.51 4.01 3.70 1v4fB1 PRO 6 HA 0.00 0.14 0.41 -0.51 4.44 4.48 1v4fB1 PRO 6 HB2 0.00 0.00 0.07 -0.04 2.28 2.31 1v4fB1 PRO 6 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 1v4fB1 PRO 6 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1v4fB1 PRO 6 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 1v4fB1 PRO 6 HD2 0.00 0.10 0.13 -0.04 3.68 3.87 1v4fB1 PRO 6 HD3 0.00 0.11 0.07 -0.04 3.65 3.78