============================================================================= 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 ============================================================================= 1ar801 ALA 3 HA 0.00 -0.01 0.18 -0.75 4.34 3.76 1ar801 ALA 3 HB3 0.00 -0.02 0.01 -0.04 1.41 1.37 1ar801 ALA 4 H 0.00 0.07 0.05 -0.55 8.40 7.98 1ar801 ALA 4 HA 0.00 0.02 0.34 -0.75 4.34 3.95 1ar801 ALA 4 HB3 0.00 -0.04 0.09 -0.04 1.41 1.42 1ar801 ALA 5 H 0.00 -0.03 -0.16 -0.55 8.40 7.66 1ar801 ALA 5 HA 0.00 0.03 0.27 -0.75 4.34 3.88 1ar801 ALA 5 HB3 0.00 -0.05 0.06 -0.04 1.41 1.38 1ar801 ALA 6 H 0.00 -0.07 -0.07 -0.55 8.40 7.72 1ar801 ALA 6 HB3 0.00 -0.04 -0.00 -0.04 1.41 1.33 1ar801 SER 7 HA 0.00 -0.15 0.39 -0.75 4.49 3.98 1ar801 SER 7 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 1ar801 SER 7 HB3 0.00 -0.04 -0.08 -0.04 3.93 3.77 1ar801 SER 8 H 0.00 0.01 0.26 -0.55 8.46 8.19 1ar801 SER 8 HA 0.00 0.15 0.80 -0.75 4.49 4.69 1ar801 SER 8 HB2 0.00 -0.04 0.13 -0.04 3.95 4.00 1ar801 SER 8 HB3 0.00 0.07 0.19 -0.04 3.93 4.15 1ar801 SER 9 H 0.00 0.20 0.18 -0.55 8.46 8.29 1ar801 SER 9 HA 0.00 0.15 0.88 -0.75 4.49 4.76 1ar801 SER 9 HB2 0.00 0.06 -0.03 -0.04 3.95 3.94 1ar801 SER 9 HB3 0.00 0.05 0.06 -0.04 3.93 4.01 1ar801 THR 10 H 0.00 0.19 0.03 -0.55 8.28 7.94 1ar801 THR 10 HA 0.00 0.26 0.75 -0.75 4.39 4.65 1ar801 THR 10 HB 0.00 0.00 0.05 -0.04 4.32 4.33 1ar801 THR 10 HG23 0.00 0.02 -0.11 -0.04 1.22 1.09