============================================================================= 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 ============================================================================= 3hdbL1 LYS 1 HA 0.00 -0.09 0.22 -0.75 4.32 3.70 3hdbL1 LYS 1 HB2 0.00 -0.02 0.02 -0.04 1.87 1.83 3hdbL1 LYS 1 HB3 0.00 0.01 -0.02 -0.04 1.79 1.74 3hdbL1 LYS 1 HG2 0.00 -0.01 0.04 -0.04 1.46 1.45 3hdbL1 LYS 1 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 3hdbL1 LYS 1 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 3hdbL1 LYS 1 HD3 0.00 -0.01 0.02 -0.04 1.68 1.66 3hdbL1 LYS 1 HE2 0.00 -0.00 0.01 -0.04 2.99 2.95 3hdbL1 LYS 1 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 3hdbL1 ASN 2 H 0.00 0.10 0.11 -0.55 8.53 8.20 3hdbL1 ASN 2 HA 0.00 0.26 0.96 -0.75 4.76 5.23 3hdbL1 ASN 2 HB2 0.00 -0.03 0.07 -0.04 2.88 2.88 3hdbL1 ASN 2 HB3 0.00 0.05 -0.13 -0.04 2.79 2.67 3hdbL1 ASN 2 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.92 3hdbL1 ASN 2 HD22 0.00 0.02 -0.05 -0.04 7.74 7.67 3hdbL1 LEU 3 H 0.00 0.26 0.06 -0.55 8.37 8.14 3hdbL1 LEU 3 HA 0.00 0.23 0.68 -0.75 4.35 4.51 3hdbL1 LEU 3 HB2 0.00 0.01 0.06 -0.04 1.64 1.66 3hdbL1 LEU 3 HB3 0.00 0.04 0.02 -0.04 1.64 1.65 3hdbL1 LEU 3 HG 0.00 0.06 -0.38 -0.04 1.64 1.28 3hdbL1 LEU 3 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 3hdbL1 LEU 3 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81