============================================================================= 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 ============================================================================= 3h9jG1 ARG 2 HA 0.00 -0.04 0.14 -0.75 4.34 3.69 3h9jG1 ARG 2 HB2 0.00 -0.02 -0.01 -0.04 1.90 1.83 3h9jG1 ARG 2 HB3 0.00 -0.02 0.07 -0.04 1.80 1.81 3h9jG1 ARG 2 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 3h9jG1 ARG 2 HG3 0.00 0.00 0.04 -0.04 1.67 1.68 3h9jG1 ARG 2 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 3h9jG1 ARG 2 HD3 0.00 -0.00 0.02 -0.04 3.22 3.19 3h9jG1 THR 3 H 0.00 0.21 0.11 -0.55 8.28 8.05 3h9jG1 THR 3 HA 0.00 0.09 0.85 -0.75 4.39 4.58 3h9jG1 THR 3 HB 0.00 -0.03 0.11 -0.04 4.32 4.36 3h9jG1 THR 3 HG23 0.00 -0.01 0.03 -0.04 1.22 1.20 3h9jG1 GLY 4 H 0.00 0.10 0.15 -0.55 8.43 8.13 3h9jG1 GLY 4 HA2 0.00 0.12 0.60 -0.51 4.01 4.22 3h9jG1 GLY 4 HA3 0.00 0.00 0.37 -0.51 4.01 3.87 3h9jG1 ASN 5 H 0.00 0.13 0.14 -0.55 8.53 8.25 3h9jG1 ASN 5 HA 0.00 0.14 0.50 -0.75 4.76 4.64 3h9jG1 ASN 5 HB2 0.00 -0.02 0.02 -0.04 2.88 2.85 3h9jG1 ASN 5 HB3 0.00 0.01 0.15 -0.04 2.79 2.91 3h9jG1 ASN 5 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 3h9jG1 ASN 5 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 3h9jG1 ALA 6 H 0.00 0.05 -0.61 -0.55 8.40 7.29 3h9jG1 ALA 6 HA 0.00 0.18 0.83 -0.75 4.34 4.60 3h9jG1 ALA 6 HB3 0.00 0.00 -0.05 -0.04 1.41 1.32 3h9jG1 ASN 7 H 0.00 0.27 0.03 -0.55 8.53 8.28 3h9jG1 ASN 7 HA 0.00 0.21 0.52 -0.75 4.76 4.74 3h9jG1 ASN 7 HB2 0.00 0.08 -0.24 -0.04 2.88 2.67 3h9jG1 ASN 7 HB3 0.00 0.00 0.01 -0.04 2.79 2.77 3h9jG1 ASN 7 HD21 0.00 0.00 0.01 -0.04 7.03 7.00 3h9jG1 ASN 7 HD22 0.00 -0.01 0.02 -0.04 7.74 7.70