============================================================================= 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 ============================================================================= 1v6qA1 GLY 103 HA2 0.00 -0.09 0.14 -0.51 4.01 3.55 1v6qA1 GLY 103 HA3 0.00 -0.02 0.17 -0.51 4.01 3.65 1v6qA1 PRO 104 HA 0.00 0.12 0.45 -0.51 4.44 4.50 1v6qA1 PRO 104 HB2 0.00 0.06 0.07 -0.04 2.28 2.37 1v6qA1 PRO 104 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 1v6qA1 PRO 104 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 1v6qA1 PRO 104 HG3 0.00 -0.01 0.05 -0.04 2.03 2.02 1v6qA1 PRO 104 HD2 0.00 0.09 0.13 -0.04 3.68 3.87 1v6qA1 PRO 104 HD3 0.00 0.07 0.11 -0.04 3.65 3.80 1v6qA1 GLY 106 HA2 0.00 -0.07 0.07 -0.51 4.01 3.50 1v6qA1 GLY 106 HA3 0.00 -0.03 0.27 -0.51 4.01 3.74 1v6qA1 PRO 107 HA 0.00 0.11 0.38 -0.51 4.44 4.42 1v6qA1 PRO 107 HB2 0.00 0.04 0.05 -0.04 2.28 2.34 1v6qA1 PRO 107 HB3 0.00 -0.00 0.08 -0.04 2.02 2.05 1v6qA1 PRO 107 HG2 0.00 0.00 0.04 -0.04 2.03 2.03 1v6qA1 PRO 107 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 1v6qA1 PRO 107 HD2 0.00 0.09 0.13 -0.04 3.68 3.86 1v6qA1 PRO 107 HD3 0.00 0.11 0.10 -0.04 3.65 3.82 1v6qA1 GLY 109 HA2 0.00 0.02 -0.15 -0.51 4.01 3.37 1v6qA1 GLY 109 HA3 0.00 -0.01 0.11 -0.51 4.01 3.60