============================================================================= 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 ============================================================================= 2c1jC1 ALA 7 HA 0.00 -0.09 0.20 -0.75 4.34 3.69 2c1jC1 ALA 7 HB3 0.00 0.00 0.00 -0.04 1.41 1.37 2c1jC1 ARG 8 H 0.00 0.10 0.00 -0.55 8.46 8.01 2c1jC1 ARG 8 HA 0.00 0.08 0.27 -0.75 4.34 3.93 2c1jC1 ARG 8 HB2 0.00 0.03 0.06 -0.04 1.90 1.95 2c1jC1 ARG 8 HB3 0.00 0.01 0.07 -0.04 1.80 1.85 2c1jC1 ARG 8 HG2 0.00 0.01 0.05 -0.04 1.67 1.69 2c1jC1 ARG 8 HG3 0.00 -0.08 0.08 -0.04 1.67 1.63 2c1jC1 ARG 8 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 2c1jC1 ARG 8 HD3 0.00 -0.00 0.01 -0.04 3.22 3.18 2c1jC1 THR 11 HA 0.00 0.01 0.27 -0.75 4.39 3.91 2c1jC1 THR 11 HB 0.00 -0.06 0.12 -0.04 4.32 4.35 2c1jC1 THR 11 HG23 0.00 0.00 -0.17 -0.04 1.22 1.01 2c1jC1 GLY 12 H 0.00 0.12 0.13 -0.55 8.43 8.14 2c1jC1 GLY 12 HA2 0.00 0.04 0.38 -0.51 4.01 3.92 2c1jC1 GLY 12 HA3 0.00 -0.04 0.31 -0.51 4.01 3.78 2c1jC1 GLY 13 H 0.00 0.11 -0.60 -0.55 8.43 7.39 2c1jC1 GLY 13 HA2 0.00 0.05 0.53 -0.51 4.01 4.08 2c1jC1 GLY 13 HA3 0.00 0.02 0.09 -0.51 4.01 3.61 2c1jC1 LYS 14 H 0.00 0.09 -0.03 -0.55 8.42 7.93 2c1jC1 LYS 14 HA 0.00 0.13 0.16 -0.75 4.32 3.85 2c1jC1 LYS 14 HB2 0.00 0.03 0.05 -0.04 1.87 1.91 2c1jC1 LYS 14 HB3 0.00 0.03 0.04 -0.04 1.79 1.82 2c1jC1 LYS 14 HG2 0.00 0.02 0.05 -0.04 1.46 1.48 2c1jC1 LYS 14 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 2c1jC1 LYS 14 HD2 0.00 -0.02 -0.14 -0.04 1.69 1.48 2c1jC1 LYS 14 HD3 0.00 0.07 -0.13 -0.04 1.68 1.58 2c1jC1 LYS 14 HE2 0.00 0.01 -0.02 -0.04 2.99 2.93 2c1jC1 LYS 14 HE3 0.00 0.02 -0.05 -0.04 2.99 2.91