============================================================================= 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 ============================================================================= 1v4fC1 PRO 1 HA 0.00 -0.02 0.04 -0.51 4.44 3.95 1v4fC1 PRO 1 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 1v4fC1 PRO 1 HB3 0.00 -0.04 0.01 -0.04 2.02 1.95 1v4fC1 PRO 1 HG2 0.00 0.03 -0.03 -0.04 2.03 2.00 1v4fC1 PRO 1 HG3 0.00 -0.04 -0.01 -0.04 2.03 1.95 1v4fC1 PRO 1 HD2 0.00 -0.01 0.02 -0.04 3.68 3.65 1v4fC1 PRO 1 HD3 0.00 -0.04 0.01 -0.04 3.65 3.58 1v4fC1 GLY 3 HA2 0.00 -0.07 0.09 -0.51 4.01 3.52 1v4fC1 GLY 3 HA3 0.00 -0.03 0.29 -0.51 4.01 3.76 1v4fC1 PRO 4 HA 0.00 0.13 0.39 -0.51 4.44 4.45 1v4fC1 PRO 4 HB2 0.00 0.05 0.07 -0.04 2.28 2.36 1v4fC1 PRO 4 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 1v4fC1 PRO 4 HG2 0.00 0.04 0.01 -0.04 2.03 2.05 1v4fC1 PRO 4 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 1v4fC1 PRO 4 HD2 0.00 0.09 0.14 -0.04 3.68 3.87 1v4fC1 PRO 4 HD3 0.00 0.09 0.10 -0.04 3.65 3.80 1v4fC1 GLY 6 HA2 0.00 -0.05 -0.04 -0.51 4.01 3.41 1v4fC1 GLY 6 HA3 0.00 -0.04 0.29 -0.51 4.01 3.75 1v4fC1 PRO 7 HA 0.00 0.13 0.34 -0.51 4.44 4.39 1v4fC1 PRO 7 HB2 0.00 0.00 0.07 -0.04 2.28 2.31 1v4fC1 PRO 7 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1v4fC1 PRO 7 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 1v4fC1 PRO 7 HG3 0.00 0.04 -0.00 -0.04 2.03 2.02 1v4fC1 PRO 7 HD2 0.00 0.08 0.11 -0.04 3.68 3.83 1v4fC1 PRO 7 HD3 0.00 0.14 0.10 -0.04 3.65 3.85