============================================================================= 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 ============================================================================= 1v6qB1 GLY 203 HA2 0.00 -0.09 0.18 -0.51 4.01 3.59 1v6qB1 GLY 203 HA3 0.00 -0.01 0.15 -0.51 4.01 3.63 1v6qB1 PRO 204 HA 0.00 0.14 0.35 -0.51 4.44 4.42 1v6qB1 PRO 204 HB2 0.00 0.06 0.07 -0.04 2.28 2.37 1v6qB1 PRO 204 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 1v6qB1 PRO 204 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 1v6qB1 PRO 204 HG3 0.00 -0.01 0.04 -0.04 2.03 2.03 1v6qB1 PRO 204 HD2 0.00 0.09 0.13 -0.04 3.68 3.86 1v6qB1 PRO 204 HD3 0.00 0.08 0.12 -0.04 3.65 3.81 1v6qB1 GLY 206 HA2 0.00 -0.06 0.08 -0.51 4.01 3.52 1v6qB1 GLY 206 HA3 0.00 -0.03 0.23 -0.51 4.01 3.70 1v6qB1 PRO 207 HA 0.00 0.14 0.35 -0.51 4.44 4.42 1v6qB1 PRO 207 HB2 0.00 0.01 0.07 -0.04 2.28 2.31 1v6qB1 PRO 207 HB3 0.00 0.02 0.05 -0.04 2.02 2.04 1v6qB1 PRO 207 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1v6qB1 PRO 207 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 1v6qB1 PRO 207 HD2 0.00 0.11 0.12 -0.04 3.68 3.87 1v6qB1 PRO 207 HD3 0.00 0.12 0.08 -0.04 3.65 3.81