============================================================================= 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 ============================================================================= 2c1nC1 ALA 7 HA 0.00 -0.05 0.12 -0.75 4.34 3.66 2c1nC1 ALA 7 HB3 0.00 -0.04 0.06 -0.04 1.41 1.39 2c1nC1 ARG 8 H 0.00 0.06 0.08 -0.55 8.46 8.05 2c1nC1 ARG 8 HA 0.00 0.04 0.43 -0.75 4.34 4.07 2c1nC1 ARG 8 HB2 0.00 0.06 -0.06 -0.04 1.90 1.86 2c1nC1 ARG 8 HB3 0.00 0.00 0.07 -0.04 1.80 1.83 2c1nC1 ARG 8 HG2 0.00 0.01 0.05 -0.04 1.67 1.68 2c1nC1 ARG 8 HG3 0.00 -0.08 0.16 -0.04 1.67 1.71 2c1nC1 ARG 8 HD2 0.00 0.01 0.01 -0.04 3.22 3.19 2c1nC1 ARG 8 HD3 0.00 -0.01 0.05 -0.04 3.22 3.21 2c1nC1 LYS 9 H 0.00 0.12 0.12 -0.55 8.42 8.11 2c1nC1 LYS 9 HA 0.00 0.18 0.37 -0.75 4.32 4.11 2c1nC1 LYS 9 HB2 0.00 -0.02 0.12 -0.04 1.87 1.92 2c1nC1 LYS 9 HB3 0.00 0.03 0.04 -0.04 1.79 1.83 2c1nC1 LYS 9 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.38 2c1nC1 LYS 9 HG3 0.00 0.11 -0.14 -0.04 1.46 1.38 2c1nC1 LYS 9 HD2 0.00 -0.05 0.06 -0.04 1.69 1.66 2c1nC1 LYS 9 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 2c1nC1 LYS 9 HE2 0.00 0.27 0.04 -0.04 2.99 3.26 2c1nC1 LYS 9 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 2c1nC1 THR 11 HA 0.00 -0.00 0.25 -0.75 4.39 3.89 2c1nC1 THR 11 HB 0.00 -0.03 0.10 -0.04 4.32 4.36 2c1nC1 THR 11 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 2c1nC1 GLY 12 H 0.00 0.17 0.11 -0.55 8.43 8.16 2c1nC1 GLY 12 HA2 0.00 0.18 0.60 -0.51 4.01 4.28 2c1nC1 GLY 12 HA3 0.00 -0.03 0.32 -0.51 4.01 3.78 2c1nC1 GLY 13 H 0.00 0.13 -0.09 -0.55 8.43 7.92 2c1nC1 GLY 13 HA2 0.00 0.19 0.88 -0.51 4.01 4.57 2c1nC1 GLY 13 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 2c1nC1 LYS 14 H 0.00 0.15 0.04 -0.55 8.42 8.06 2c1nC1 LYS 14 HA 0.00 0.04 0.18 -0.75 4.32 3.78 2c1nC1 LYS 14 HB2 0.00 -0.03 -0.18 -0.04 1.87 1.62 2c1nC1 LYS 14 HB3 0.00 0.23 -0.10 -0.04 1.79 1.88 2c1nC1 LYS 14 HG2 0.00 -0.00 0.05 -0.04 1.46 1.46 2c1nC1 LYS 14 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 2c1nC1 LYS 14 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.62 2c1nC1 LYS 14 HD3 0.00 0.04 -0.02 -0.04 1.68 1.67 2c1nC1 LYS 14 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2c1nC1 LYS 14 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93