============================================================================= 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 ============================================================================= 3n9oC1 LYS 4 HA 0.00 -0.01 0.22 -0.75 4.32 3.78 3n9oC1 LYS 4 HB2 0.00 -0.03 0.05 -0.04 1.87 1.85 3n9oC1 LYS 4 HB3 0.00 0.02 -0.09 -0.04 1.79 1.68 3n9oC1 LYS 4 HG2 0.00 -0.00 0.05 -0.04 1.46 1.46 3n9oC1 LYS 4 HG3 0.00 -0.00 0.03 -0.04 1.46 1.45 3n9oC1 LYS 4 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 3n9oC1 LYS 4 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 3n9oC1 LYS 4 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 3n9oC1 LYS 4 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 3n9oC1 GLN 5 H 0.00 0.18 0.02 -0.55 8.47 8.13 3n9oC1 GLN 5 HA 0.00 0.22 0.75 -0.75 4.36 4.57 3n9oC1 GLN 5 HB2 0.00 -0.02 -0.04 -0.04 2.15 2.05 3n9oC1 GLN 5 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 3n9oC1 GLN 5 HG2 0.00 0.03 0.10 -0.04 2.40 2.49 3n9oC1 GLN 5 HG3 0.00 0.01 -0.01 -0.04 2.39 2.35 3n9oC1 GLN 5 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 3n9oC1 GLN 5 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 3n9oC1 THR 6 H 0.00 0.15 -0.25 -0.55 8.28 7.63 3n9oC1 THR 6 HA 0.00 0.21 0.76 -0.75 4.39 4.61 3n9oC1 THR 6 HB 0.00 0.00 -0.02 -0.04 4.32 4.26 3n9oC1 THR 6 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.17 3n9oC1 ALA 7 H 0.00 0.07 -0.01 -0.55 8.40 7.91 3n9oC1 ALA 7 HA 0.00 0.10 0.45 -0.75 4.34 4.14 3n9oC1 ALA 7 HB3 0.00 -0.00 0.12 -0.04 1.41 1.48 3n9oC1 ARG 8 H 0.00 0.48 0.23 -0.55 8.46 8.62 3n9oC1 ARG 8 HA 0.00 0.11 0.58 -0.75 4.34 4.27 3n9oC1 ARG 8 HB2 0.00 -0.04 -0.80 -0.04 1.90 1.02 3n9oC1 ARG 8 HB3 0.00 0.08 -0.15 -0.04 1.80 1.68 3n9oC1 ARG 8 HG2 0.00 -0.00 0.00 -0.04 1.67 1.63 3n9oC1 ARG 8 HG3 0.00 0.01 0.01 -0.04 1.67 1.64 3n9oC1 ARG 8 HD2 0.00 0.04 -0.10 -0.04 3.22 3.12 3n9oC1 ARG 8 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 3n9oC1 SER 10 HA 0.00 -0.10 0.12 -0.75 4.49 3.75 3n9oC1 SER 10 HB2 0.00 0.09 0.12 -0.04 3.95 4.12 3n9oC1 SER 10 HB3 0.00 -0.03 0.26 -0.04 3.93 4.13 3n9oC1 THR 11 H 0.00 0.16 0.01 -0.55 8.28 7.91 3n9oC1 THR 11 HA 0.00 0.26 0.63 -0.75 4.39 4.53 3n9oC1 THR 11 HB 0.00 -0.00 0.08 -0.04 4.32 4.36 3n9oC1 THR 11 HG23 0.00 0.03 -0.18 -0.04 1.22 1.03