============================================================================= 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 ============================================================================= 2d5wD1 ALA 1 HA 0.00 -0.13 0.23 -0.75 4.34 3.68 2d5wD1 ALA 1 HB3 0.00 -0.01 0.02 -0.04 1.41 1.39 2d5wD1 SER 2 H 0.00 0.02 0.08 -0.55 8.46 8.01 2d5wD1 SER 2 HA 0.00 0.02 0.40 -0.75 4.49 4.15 2d5wD1 SER 2 HB2 0.00 -0.03 0.03 -0.04 3.95 3.91 2d5wD1 SER 2 HB3 0.00 0.04 0.06 -0.04 3.93 3.99 2d5wD1 LYS 3 H 0.00 0.10 0.20 -0.55 8.42 8.16 2d5wD1 LYS 3 HA 0.00 0.19 0.91 -0.75 4.32 4.66 2d5wD1 LYS 3 HB2 0.00 -0.05 0.05 -0.04 1.87 1.83 2d5wD1 LYS 3 HB3 0.00 0.02 0.07 -0.04 1.79 1.83 2d5wD1 LYS 3 HG2 0.00 0.07 -0.05 -0.04 1.46 1.44 2d5wD1 LYS 3 HG3 0.00 0.06 -0.03 -0.04 1.46 1.44 2d5wD1 LYS 3 HD2 0.00 -0.01 0.01 -0.04 1.69 1.64 2d5wD1 LYS 3 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 2d5wD1 LYS 3 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2d5wD1 LYS 3 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2d5wD1 THR 4 H 0.00 0.16 0.15 -0.55 8.28 8.04 2d5wD1 THR 4 HA 0.00 0.15 0.83 -0.75 4.39 4.61 2d5wD1 THR 4 HB 0.00 -0.02 -0.01 -0.04 4.32 4.24 2d5wD1 THR 4 HG23 0.00 0.02 -0.08 -0.04 1.22 1.12 2d5wD1 LYS 5 H 0.00 0.10 0.07 -0.55 8.42 8.03 2d5wD1 LYS 5 HA 0.00 0.16 0.36 -0.75 4.32 4.09 2d5wD1 LYS 5 HB2 0.00 0.01 0.06 -0.04 1.87 1.90 2d5wD1 LYS 5 HB3 0.00 0.11 -0.25 -0.04 1.79 1.61 2d5wD1 LYS 5 HG2 0.00 -0.00 -0.03 -0.04 1.46 1.39 2d5wD1 LYS 5 HG3 0.00 -0.00 0.03 -0.04 1.46 1.44 2d5wD1 LYS 5 HD2 0.00 0.02 -0.08 -0.04 1.69 1.59 2d5wD1 LYS 5 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2d5wD1 LYS 5 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 2d5wD1 LYS 5 HE3 0.00 0.02 -0.01 -0.04 2.99 2.95