============================================================================= 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 ============================================================================= 3n9nC1 GLN 5 HA 0.00 -0.01 0.20 -0.75 4.36 3.80 3n9nC1 GLN 5 HB2 0.00 0.01 0.07 -0.04 2.15 2.20 3n9nC1 GLN 5 HB3 0.00 -0.24 0.14 -0.04 2.02 1.89 3n9nC1 GLN 5 HG2 0.00 0.02 -0.08 -0.04 2.40 2.30 3n9nC1 GLN 5 HG3 0.00 0.01 0.00 -0.04 2.39 2.36 3n9nC1 GLN 5 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 3n9nC1 GLN 5 HE22 0.00 0.01 -0.01 -0.04 7.69 7.64 3n9nC1 THR 6 H 0.00 0.08 0.07 -0.55 8.28 7.88 3n9nC1 THR 6 HA 0.00 0.18 0.64 -0.75 4.39 4.46 3n9nC1 THR 6 HB 0.00 0.04 -0.22 -0.04 4.32 4.10 3n9nC1 THR 6 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.13 3n9nC1 ALA 7 H 0.00 0.20 -0.01 -0.55 8.40 8.04 3n9nC1 ALA 7 HA 0.00 0.16 0.70 -0.75 4.34 4.44 3n9nC1 ALA 7 HB3 0.00 0.00 0.11 -0.04 1.41 1.49 3n9nC1 ARG 8 H 0.00 0.45 0.11 -0.55 8.46 8.47 3n9nC1 ARG 8 HA 0.00 0.15 0.60 -0.75 4.34 4.33 3n9nC1 ARG 8 HB2 0.00 0.03 -0.60 -0.04 1.90 1.29 3n9nC1 ARG 8 HB3 0.00 0.03 -0.18 -0.04 1.80 1.61 3n9nC1 ARG 8 HG2 0.00 0.01 -0.01 -0.04 1.67 1.63 3n9nC1 ARG 8 HG3 0.00 0.01 0.01 -0.04 1.67 1.65 3n9nC1 ARG 8 HD2 0.00 -0.01 -0.09 -0.04 3.22 3.08 3n9nC1 ARG 8 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.11 3n9nC1 SER 10 HA 0.00 -0.17 0.09 -0.75 4.49 3.66 3n9nC1 SER 10 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 3n9nC1 SER 10 HB3 0.00 0.01 0.38 -0.04 3.93 4.28 3n9nC1 THR 11 H 0.00 -0.03 0.01 -0.55 8.28 7.71 3n9nC1 THR 11 HA 0.00 0.29 1.05 -0.75 4.39 4.97 3n9nC1 THR 11 HB 0.00 0.08 -0.01 -0.04 4.32 4.35 3n9nC1 THR 11 HG23 0.00 0.01 -0.12 -0.04 1.22 1.07 3n9nC1 GLY 12 H 0.00 0.01 0.03 -0.55 8.43 7.93 3n9nC1 GLY 12 HA2 0.00 -0.03 0.41 -0.51 4.01 3.87 3n9nC1 GLY 12 HA3 0.00 0.25 0.74 -0.51 4.01 4.49 3n9nC1 GLY 13 H 0.00 0.16 0.05 -0.55 8.43 8.09 3n9nC1 GLY 13 HA2 0.00 0.17 0.89 -0.51 4.01 4.56 3n9nC1 GLY 13 HA3 0.00 -0.01 0.32 -0.51 4.01 3.81 3n9nC1 LYS 14 H 0.00 0.06 -0.02 -0.55 8.42 7.91 3n9nC1 LYS 14 HA 0.00 0.46 0.06 -0.75 4.32 4.09 3n9nC1 LYS 14 HB2 0.00 0.03 0.06 -0.04 1.87 1.92 3n9nC1 LYS 14 HB3 0.00 0.02 0.02 -0.04 1.79 1.78 3n9nC1 LYS 14 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 3n9nC1 LYS 14 HG3 0.00 -0.00 0.01 -0.04 1.46 1.43 3n9nC1 LYS 14 HD2 0.00 0.01 0.05 -0.04 1.69 1.71 3n9nC1 LYS 14 HD3 0.00 -0.02 0.02 -0.04 1.68 1.63 3n9nC1 LYS 14 HE2 0.00 -0.06 -0.00 -0.04 2.99 2.89 3n9nC1 LYS 14 HE3 0.00 0.17 0.00 -0.04 2.99 3.12