============================================================================= 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 ============================================================================= 1uk4G1 ASN 1 HA 0.00 -0.05 0.18 -0.75 4.76 4.14 1uk4G1 ASN 1 HB2 0.00 -0.01 0.05 -0.04 2.88 2.88 1uk4G1 ASN 1 HB3 0.00 -0.02 0.12 -0.04 2.79 2.85 1uk4G1 ASN 1 HD21 0.00 0.00 -0.06 -0.04 7.03 6.94 1uk4G1 ASN 1 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69 1uk4G1 SER 2 H 0.00 0.09 0.10 -0.55 8.46 8.10 1uk4G1 SER 2 HA 0.00 0.13 0.64 -0.75 4.49 4.51 1uk4G1 SER 2 HB2 0.00 -0.08 0.01 -0.04 3.95 3.84 1uk4G1 SER 2 HB3 0.00 0.07 0.07 -0.04 3.93 4.03 1uk4G1 THR 3 H 0.00 0.21 0.09 -0.55 8.28 8.03 1uk4G1 THR 3 HA 0.00 0.16 0.93 -0.75 4.39 4.73 1uk4G1 THR 3 HB 0.00 0.01 0.20 -0.04 4.32 4.49 1uk4G1 THR 3 HG23 0.00 0.00 -0.05 -0.04 1.22 1.14 1uk4G1 LEU 4 H 0.00 -0.05 0.04 -0.55 8.37 7.81 1uk4G1 LEU 4 HA 0.00 0.12 0.45 -0.75 4.35 4.16 1uk4G1 LEU 4 HB2 0.00 0.17 0.08 -0.04 1.64 1.85 1uk4G1 LEU 4 HB3 0.00 -0.10 -0.18 -0.04 1.64 1.32 1uk4G1 LEU 4 HG 0.00 -0.00 -0.21 -0.04 1.64 1.39 1uk4G1 LEU 4 HD13 0.00 0.01 0.05 -0.04 0.93 0.94 1uk4G1 LEU 4 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 1uk4G1 GLN 5 H 0.00 0.00 -0.02 -0.55 8.47 7.90 1uk4G1 GLN 5 HA 0.00 0.09 0.12 -0.75 4.36 3.82 1uk4G1 GLN 5 HB2 0.00 0.01 0.01 -0.04 2.15 2.13 1uk4G1 GLN 5 HB3 0.00 0.05 -0.00 -0.04 2.02 2.02 1uk4G1 GLN 5 HG2 0.00 0.03 0.03 -0.04 2.40 2.42 1uk4G1 GLN 5 HG3 0.00 0.00 0.03 -0.04 2.39 2.39 1uk4G1 GLN 5 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 1uk4G1 GLN 5 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66