============================================================================= 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 ============================================================================= 3me9C1 ALA 1 HA 0.00 -0.06 0.16 -0.75 4.34 3.69 3me9C1 ALA 1 HB3 0.00 -0.01 -0.04 -0.04 1.41 1.32 3me9C1 ARG 2 H 0.00 0.15 0.08 -0.55 8.46 8.14 3me9C1 ARG 2 HA 0.00 0.16 0.87 -0.75 4.34 4.62 3me9C1 ARG 2 HB2 0.00 0.02 0.04 -0.04 1.90 1.91 3me9C1 ARG 2 HB3 0.00 -0.03 0.15 -0.04 1.80 1.88 3me9C1 ARG 2 HG2 0.00 0.05 -0.10 -0.04 1.67 1.57 3me9C1 ARG 2 HG3 0.00 -0.00 0.05 -0.04 1.67 1.68 3me9C1 ARG 2 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 3me9C1 ARG 2 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 3me9C1 THR 3 H 0.00 0.14 -0.00 -0.55 8.28 7.87 3me9C1 THR 3 HA 0.00 0.25 0.66 -0.75 4.39 4.55 3me9C1 THR 3 HB 0.00 0.10 0.14 -0.04 4.32 4.51 3me9C1 THR 3 HG23 0.00 0.03 -0.10 -0.04 1.22 1.11 3me9C1 GLN 5 HA 0.00 0.02 0.30 -0.75 4.36 3.93 3me9C1 THR 6 H 0.00 0.06 -0.67 -0.55 8.28 7.12 3me9C1 THR 6 HA 0.00 0.07 0.54 -0.75 4.39 4.25 3me9C1 THR 6 HB 0.00 0.07 0.11 -0.04 4.32 4.46 3me9C1 THR 6 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 3me9C1 ALA 7 H 0.00 0.56 0.26 -0.55 8.40 8.68 3me9C1 ALA 7 HA 0.00 0.03 0.33 -0.75 4.34 3.94 3me9C1 ALA 7 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.33 3me9C1 ARG 8 H 0.00 0.14 -0.59 -0.55 8.46 7.45 3me9C1 ARG 8 HA 0.00 0.19 0.49 -0.75 4.34 4.26 3me9C1 ARG 8 HB2 0.00 0.05 0.01 -0.04 1.90 1.91 3me9C1 ARG 8 HB3 0.00 -0.01 0.01 -0.04 1.80 1.75 3me9C1 ARG 8 HG2 0.00 0.04 -0.26 -0.04 1.67 1.41 3me9C1 ARG 8 HG3 0.00 -0.02 -0.18 -0.04 1.67 1.43 3me9C1 ARG 8 HD2 0.00 0.00 -0.05 -0.04 3.22 3.13 3me9C1 ARG 8 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.09