============================================================================= 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 ============================================================================= 2jbuD1 ALA 1 HA 0.00 -0.10 0.20 -0.75 4.34 3.69 2jbuD1 ALA 1 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 2jbuD1 ALA 2 H 0.00 0.05 0.10 -0.55 8.40 8.00 2jbuD1 ALA 2 HA 0.00 0.06 0.57 -0.75 4.34 4.22 2jbuD1 ALA 2 HB3 0.00 -0.00 0.08 -0.04 1.41 1.44 2jbuD1 ALA 3 H 0.00 0.06 0.06 -0.55 8.40 7.97 2jbuD1 ALA 3 HA 0.00 0.15 0.19 -0.75 4.34 3.93 2jbuD1 ALA 3 HB3 0.00 0.01 0.08 -0.04 1.41 1.47 2jbuD1 ALA 6 HA 0.00 -0.10 0.24 -0.75 4.34 3.72 2jbuD1 ALA 6 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 2jbuD1 ALA 7 H 0.00 0.08 0.11 -0.55 8.40 8.04 2jbuD1 ALA 7 HA 0.00 0.15 0.77 -0.75 4.34 4.50 2jbuD1 ALA 7 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 2jbuD1 ALA 8 H 0.00 0.17 0.11 -0.55 8.40 8.14 2jbuD1 ALA 8 HA 0.00 0.13 0.85 -0.75 4.34 4.57 2jbuD1 ALA 8 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 2jbuD1 ALA 9 H 0.00 0.14 0.06 -0.55 8.40 8.05 2jbuD1 ALA 9 HA 0.00 0.14 0.61 -0.75 4.34 4.33 2jbuD1 ALA 9 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 2jbuD1 ALA 10 H 0.00 0.10 0.15 -0.55 8.40 8.10 2jbuD1 ALA 10 HA 0.00 0.15 0.57 -0.75 4.34 4.31 2jbuD1 ALA 10 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 2jbuD1 ALA 11 H 0.00 0.15 0.07 -0.55 8.40 8.07 2jbuD1 ALA 11 HA 0.00 0.18 0.82 -0.75 4.34 4.58 2jbuD1 ALA 11 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 2jbuD1 ALA 12 H 0.00 0.19 -0.02 -0.55 8.40 8.02 2jbuD1 ALA 12 HA 0.00 0.18 0.50 -0.75 4.34 4.26 2jbuD1 ALA 12 HB3 0.00 0.03 0.02 -0.04 1.41 1.42