============================================================================= 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 ============================================================================= 3n9qC1 LYS 23 HA 0.00 -0.12 0.22 -0.75 4.32 3.67 3n9qC1 LYS 23 HB2 0.00 0.00 -0.01 -0.04 1.87 1.82 3n9qC1 LYS 23 HB3 0.00 0.02 0.00 -0.04 1.79 1.78 3n9qC1 LYS 23 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 3n9qC1 LYS 23 HG3 0.00 -0.02 0.04 -0.04 1.46 1.43 3n9qC1 LYS 23 HD2 0.00 0.03 -0.01 -0.04 1.69 1.68 3n9qC1 LYS 23 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 3n9qC1 LYS 23 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 3n9qC1 LYS 23 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 3n9qC1 ALA 24 H 0.00 0.04 0.08 -0.55 8.40 7.97 3n9qC1 ALA 24 HA 0.00 0.06 0.42 -0.75 4.34 4.07 3n9qC1 ALA 24 HB3 0.00 -0.00 0.02 -0.04 1.41 1.39 3n9qC1 ALA 25 H 0.00 0.09 0.12 -0.55 8.40 8.06 3n9qC1 ALA 25 HA 0.00 0.12 0.43 -0.75 4.34 4.13 3n9qC1 ALA 25 HB3 0.00 -0.00 0.16 -0.04 1.41 1.52 3n9qC1 ARG 26 H 0.00 0.47 0.25 -0.55 8.46 8.63 3n9qC1 ARG 26 HA 0.00 0.14 0.65 -0.75 4.34 4.38 3n9qC1 ARG 26 HB2 0.00 -0.08 -0.65 -0.04 1.90 1.13 3n9qC1 ARG 26 HB3 0.00 0.03 -0.09 -0.04 1.80 1.70 3n9qC1 ARG 26 HG2 0.00 0.01 0.01 -0.04 1.67 1.64 3n9qC1 ARG 26 HG3 0.00 0.03 0.04 -0.04 1.67 1.70 3n9qC1 ARG 26 HD2 0.00 -0.03 -0.09 -0.04 3.22 3.06 3n9qC1 ARG 26 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 3n9qC1 SER 28 HA 0.00 -0.14 0.04 -0.75 4.49 3.64 3n9qC1 SER 28 HB2 0.00 0.10 0.26 -0.04 3.95 4.27 3n9qC1 SER 28 HB3 0.00 -0.04 0.26 -0.04 3.93 4.11 3n9qC1 ALA 29 H 0.00 0.10 -0.02 -0.55 8.40 7.94 3n9qC1 ALA 29 HA 0.00 0.22 0.91 -0.75 4.34 4.71 3n9qC1 ALA 29 HB3 0.00 -0.01 0.06 -0.04 1.41 1.43 3n9qC1 PRO 30 HA 0.00 0.13 0.28 -0.51 4.44 4.34 3n9qC1 PRO 30 HB2 0.00 0.02 0.06 -0.04 2.28 2.31 3n9qC1 PRO 30 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 3n9qC1 PRO 30 HG2 0.00 0.04 -0.00 -0.04 2.03 2.03 3n9qC1 PRO 30 HG3 0.00 0.04 -0.09 -0.04 2.03 1.94 3n9qC1 PRO 30 HD2 0.00 0.10 0.08 -0.04 3.68 3.82 3n9qC1 PRO 30 HD3 0.00 0.30 -0.36 -0.04 3.65 3.56