============================================================================= 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 ============================================================================= 3hnaP1 LYS 4 HA 0.00 -0.07 0.17 -0.75 4.32 3.67 3hnaP1 LYS 4 HB2 0.00 0.15 -0.02 -0.04 1.87 1.96 3hnaP1 LYS 4 HB3 0.00 -0.15 0.09 -0.04 1.79 1.69 3hnaP1 LYS 4 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 3hnaP1 LYS 4 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 3hnaP1 LYS 4 HD2 0.00 0.05 -0.01 -0.04 1.69 1.69 3hnaP1 LYS 4 HD3 0.00 -0.03 0.01 -0.04 1.68 1.61 3hnaP1 LYS 4 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 3hnaP1 LYS 4 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 3hnaP1 GLN 5 H 0.00 0.05 0.11 -0.55 8.47 8.08 3hnaP1 GLN 5 HA 0.00 0.15 0.53 -0.75 4.36 4.28 3hnaP1 GLN 5 HB2 0.00 -0.04 0.09 -0.04 2.15 2.16 3hnaP1 GLN 5 HB3 0.00 -0.00 0.03 -0.04 2.02 2.01 3hnaP1 GLN 5 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 3hnaP1 GLN 5 HG3 0.00 -0.02 0.02 -0.04 2.39 2.35 3hnaP1 GLN 5 HE21 0.00 0.01 -0.07 -0.04 6.97 6.87 3hnaP1 GLN 5 HE22 0.00 -0.02 -0.10 -0.04 7.69 7.52 3hnaP1 THR 6 H 0.00 0.07 -0.07 -0.55 8.28 7.74 3hnaP1 THR 6 HA 0.00 0.17 0.91 -0.75 4.39 4.72 3hnaP1 THR 6 HB 0.00 0.11 0.02 -0.04 4.32 4.41 3hnaP1 THR 6 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.07 3hnaP1 ALA 7 H 0.00 0.08 0.12 -0.55 8.40 8.05 3hnaP1 ALA 7 HA 0.00 0.11 0.52 -0.75 4.34 4.21 3hnaP1 ALA 7 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 3hnaP1 ARG 8 H 0.00 0.27 0.11 -0.55 8.46 8.29 3hnaP1 ARG 8 HA 0.00 0.19 0.60 -0.75 4.34 4.37 3hnaP1 ARG 8 HB2 0.00 0.02 0.04 -0.04 1.90 1.93 3hnaP1 ARG 8 HB3 0.00 -0.00 0.04 -0.04 1.80 1.80 3hnaP1 ARG 8 HG2 0.00 0.13 -0.38 -0.04 1.67 1.38 3hnaP1 ARG 8 HG3 0.00 -0.02 -0.08 -0.04 1.67 1.53 3hnaP1 ARG 8 HD2 0.00 -0.05 -0.05 -0.04 3.22 3.08 3hnaP1 ARG 8 HD3 0.00 0.20 -0.16 -0.04 3.22 3.22 3hnaP1 SER 10 HA 0.00 -0.11 0.18 -0.75 4.49 3.81 3hnaP1 SER 10 HB2 0.00 0.00 0.01 -0.04 3.95 3.92 3hnaP1 SER 10 HB3 0.00 -0.02 -0.30 -0.04 3.93 3.57 3hnaP1 THR 11 H 0.00 0.05 0.01 -0.55 8.28 7.80 3hnaP1 THR 11 HA 0.00 0.21 0.60 -0.75 4.39 4.44 3hnaP1 THR 11 HB 0.00 0.01 0.07 -0.04 4.32 4.37 3hnaP1 THR 11 HG23 0.00 0.01 -0.01 -0.04 1.22 1.17