============================================================================= 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 ============================================================================= 3metC1 ALA 1 HA 0.00 -0.06 0.17 -0.75 4.34 3.69 3metC1 ALA 1 HB3 0.00 -0.01 -0.04 -0.04 1.41 1.32 3metC1 ARG 2 H 0.00 0.15 0.08 -0.55 8.46 8.13 3metC1 ARG 2 HA 0.00 0.15 0.88 -0.75 4.34 4.62 3metC1 ARG 2 HB2 0.00 0.01 0.04 -0.04 1.90 1.91 3metC1 ARG 2 HB3 0.00 -0.03 0.15 -0.04 1.80 1.88 3metC1 ARG 2 HG2 0.00 0.04 -0.08 -0.04 1.67 1.58 3metC1 ARG 2 HG3 0.00 0.00 0.07 -0.04 1.67 1.70 3metC1 ARG 2 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 3metC1 ARG 2 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 3metC1 THR 3 H 0.00 0.14 -0.01 -0.55 8.28 7.87 3metC1 THR 3 HA 0.00 0.23 0.62 -0.75 4.39 4.49 3metC1 THR 3 HB 0.00 0.10 0.13 -0.04 4.32 4.51 3metC1 THR 3 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12 3metC1 GLN 5 HA 0.00 -0.01 0.30 -0.75 4.36 3.89 3metC1 THR 6 H 0.00 0.07 -0.63 -0.55 8.28 7.18 3metC1 THR 6 HA 0.00 0.07 0.53 -0.75 4.39 4.24 3metC1 THR 6 HB 0.00 0.07 0.13 -0.04 4.32 4.47 3metC1 THR 6 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 3metC1 ALA 7 H 0.00 0.63 0.32 -0.55 8.40 8.80 3metC1 ALA 7 HA 0.00 0.03 0.34 -0.75 4.34 3.95 3metC1 ALA 7 HB3 0.00 -0.02 -0.04 -0.04 1.41 1.31 3metC1 ARG 8 H 0.00 0.09 -0.61 -0.55 8.46 7.38 3metC1 ARG 8 HA 0.00 0.18 0.57 -0.75 4.34 4.34 3metC1 ARG 8 HB2 0.00 0.04 -0.00 -0.04 1.90 1.89 3metC1 ARG 8 HB3 0.00 -0.01 0.01 -0.04 1.80 1.76 3metC1 ARG 8 HG2 0.00 0.05 -0.28 -0.04 1.67 1.40 3metC1 ARG 8 HG3 0.00 -0.02 -0.19 -0.04 1.67 1.42 3metC1 ARG 8 HD2 0.00 0.00 -0.04 -0.04 3.22 3.14 3metC1 ARG 8 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.09