============================================================================= 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 ============================================================================= 2q8cG1 THR 6 HA 0.00 -0.14 0.20 -0.75 4.39 3.69 2q8cG1 THR 6 HB 0.00 -0.03 0.04 -0.04 4.32 4.29 2q8cG1 THR 6 HG23 0.00 0.00 0.05 -0.04 1.22 1.23 2q8cG1 ALA 7 H 0.00 0.03 0.05 -0.55 8.40 7.93 2q8cG1 ALA 7 HA 0.00 -0.06 0.40 -0.75 4.34 3.93 2q8cG1 ALA 7 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2q8cG1 ARG 8 H 0.00 0.19 0.04 -0.55 8.46 8.14 2q8cG1 ARG 8 HA 0.00 0.23 0.69 -0.75 4.34 4.50 2q8cG1 ARG 8 HB2 0.00 -0.06 -0.14 -0.04 1.90 1.66 2q8cG1 ARG 8 HB3 0.00 0.04 0.00 -0.04 1.80 1.80 2q8cG1 ARG 8 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.59 2q8cG1 ARG 8 HG3 0.00 0.20 -0.43 -0.04 1.67 1.41 2q8cG1 ARG 8 HD2 0.00 0.01 -0.08 -0.04 3.22 3.11 2q8cG1 ARG 8 HD3 0.00 -0.02 -0.13 -0.04 3.22 3.03 2q8cG1 SER 10 HA 0.00 -0.07 0.23 -0.75 4.49 3.90 2q8cG1 SER 10 HB2 0.00 -0.10 -0.02 -0.04 3.95 3.79 2q8cG1 SER 10 HB3 0.00 -0.01 -0.10 -0.04 3.93 3.78 2q8cG1 THR 11 H 0.00 0.07 -0.01 -0.55 8.28 7.79 2q8cG1 GLY 12 H 0.00 -0.27 0.19 -0.55 8.43 7.80 2q8cG1 GLY 12 HA2 0.00 0.08 0.11 -0.51 4.01 3.68 2q8cG1 GLY 12 HA3 0.00 0.18 0.17 -0.51 4.01 3.85 2q8cG1 GLY 13 H 0.00 -0.08 0.16 -0.55 8.43 7.96 2q8cG1 GLY 13 HA2 0.00 0.14 0.19 -0.51 4.01 3.83 2q8cG1 GLY 13 HA3 0.00 0.06 0.20 -0.51 4.01 3.76