============================================================================= 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 ============================================================================= 1ar701 GLY 6 HA2 0.00 -0.03 0.20 -0.51 4.01 3.67 1ar701 GLY 6 HA3 0.00 -0.06 0.19 -0.51 4.01 3.63 1ar701 SER 7 H 0.00 0.25 0.13 -0.55 8.46 8.30 1ar701 SER 7 HA 0.00 0.15 0.75 -0.75 4.49 4.64 1ar701 SER 7 HB2 0.00 -0.04 -0.05 -0.04 3.95 3.82 1ar701 SER 7 HB3 0.00 0.02 -0.02 -0.04 3.93 3.89 1ar701 SER 8 H 0.00 0.25 0.17 -0.55 8.46 8.33 1ar701 SER 8 HA 0.00 0.20 0.87 -0.75 4.49 4.80 1ar701 SER 8 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 1ar701 SER 8 HB3 0.00 0.01 -0.03 -0.04 3.93 3.87 1ar701 SER 9 H 0.00 0.22 0.10 -0.55 8.46 8.23 1ar701 SER 9 HA 0.00 0.17 1.01 -0.75 4.49 4.91 1ar701 SER 9 HB2 0.00 0.01 -0.08 -0.04 3.95 3.84 1ar701 SER 9 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 1ar701 THR 10 H 0.00 0.21 0.02 -0.55 8.28 7.96 1ar701 THR 10 HA 0.00 0.23 0.63 -0.75 4.39 4.49 1ar701 THR 10 HB 0.00 0.02 0.05 -0.04 4.32 4.35 1ar701 THR 10 HG23 0.00 0.02 -0.03 -0.04 1.22 1.17