============================================================================= 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 ============================================================================= 1uk4H1 ASN 1 HA 0.00 -0.07 0.18 -0.75 4.76 4.11 1uk4H1 ASN 1 HB2 0.00 -0.01 0.11 -0.04 2.88 2.93 1uk4H1 ASN 1 HB3 0.00 0.01 0.01 -0.04 2.79 2.76 1uk4H1 ASN 1 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1uk4H1 ASN 1 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 1uk4H1 SER 2 H 0.00 0.04 0.06 -0.55 8.46 8.02 1uk4H1 SER 2 HA 0.00 -0.02 0.38 -0.75 4.49 4.09 1uk4H1 SER 2 HB2 0.00 0.02 -0.04 -0.04 3.95 3.89 1uk4H1 SER 2 HB3 0.00 -0.00 0.11 -0.04 3.93 4.00 1uk4H1 THR 3 H 0.00 0.09 0.22 -0.55 8.28 8.04 1uk4H1 THR 3 HA 0.00 0.16 0.97 -0.75 4.39 4.77 1uk4H1 THR 3 HB 0.00 -0.05 0.10 -0.04 4.32 4.33 1uk4H1 THR 3 HG23 0.00 0.04 0.03 -0.04 1.22 1.25 1uk4H1 LEU 4 H 0.00 0.13 0.12 -0.55 8.37 8.08 1uk4H1 LEU 4 HA 0.00 0.22 0.87 -0.75 4.35 4.69 1uk4H1 LEU 4 HB2 0.00 0.04 0.04 -0.04 1.64 1.68 1uk4H1 LEU 4 HB3 0.00 -0.18 0.16 -0.04 1.64 1.58 1uk4H1 LEU 4 HG 0.00 0.02 -0.43 -0.04 1.64 1.18 1uk4H1 LEU 4 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1uk4H1 LEU 4 HD23 0.00 0.01 -0.03 -0.04 0.89 0.82 1uk4H1 GLN 5 H 0.00 0.14 0.06 -0.55 8.47 8.12 1uk4H1 GLN 5 HA 0.00 0.05 0.19 -0.75 4.36 3.84 1uk4H1 GLN 5 HB2 0.00 0.22 0.15 -0.04 2.15 2.48 1uk4H1 GLN 5 HB3 0.00 0.01 0.09 -0.04 2.02 2.07 1uk4H1 GLN 5 HG2 0.00 0.00 -0.01 -0.04 2.40 2.36 1uk4H1 GLN 5 HG3 0.00 -0.09 -0.23 -0.04 2.39 2.04 1uk4H1 GLN 5 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1uk4H1 GLN 5 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.61