============================================================================= 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 ============================================================================= 1onuA12 GLY 1 HA2 0.00 -0.02 0.16 -0.51 4.01 3.64 1onuA12 GLY 1 HA3 0.00 -0.05 0.17 -0.51 4.01 3.62 1onuA12 GLU 2 H 0.00 0.10 0.03 -0.55 8.60 8.19 1onuA12 GLU 2 HA 0.00 0.16 0.30 -0.75 4.29 4.00 1onuA12 GLU 2 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 1onuA12 GLU 2 HB3 0.00 0.03 0.06 -0.04 1.99 2.04 1onuA12 GLU 2 HG2 0.00 -0.02 0.09 -0.04 2.34 2.37 1onuA12 GLU 2 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 1onuA12 LEU 5 H 0.00 0.04 0.11 -0.55 8.37 7.98 1onuA12 LEU 5 HA 0.00 -0.04 0.20 -0.75 4.35 3.75 1onuA12 LEU 5 HB2 0.00 -0.06 -0.15 -0.04 1.64 1.39 1onuA12 LEU 5 HB3 0.00 0.13 -0.85 -0.04 1.64 0.88 1onuA12 LEU 5 HG 0.00 -0.02 -0.03 -0.04 1.64 1.55 1onuA12 LEU 5 HD13 0.00 -0.04 -0.24 -0.04 0.93 0.61 1onuA12 LEU 5 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1onuA12 GLN 6 H 0.00 0.18 0.24 -0.55 8.47 8.35 1onuA12 GLN 6 HA 0.00 0.20 0.51 -0.75 4.36 4.32 1onuA12 GLN 6 HB2 0.00 0.02 0.15 -0.04 2.15 2.28 1onuA12 GLN 6 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1onuA12 GLN 6 HG2 0.00 0.01 0.13 -0.04 2.40 2.50 1onuA12 GLN 6 HG3 0.00 0.00 0.10 -0.04 2.39 2.45 1onuA12 GLN 6 HE21 0.00 -0.01 0.05 -0.04 6.97 6.96 1onuA12 GLN 6 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 1onuA12 ASN 8 H 0.00 0.20 -0.16 -0.55 8.53 8.02 1onuA12 ASN 8 HA 0.00 -0.07 0.32 -0.75 4.76 4.26 1onuA12 ASN 8 HB2 0.00 0.10 -0.15 -0.04 2.88 2.79 1onuA12 ASN 8 HB3 0.00 -0.00 -0.11 -0.04 2.79 2.64 1onuA12 ASN 8 HD21 0.00 0.02 0.00 -0.04 7.03 7.01 1onuA12 ASN 8 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 1onuA12 GLN 9 H 0.00 0.37 -0.94 -0.55 8.47 7.36 1onuA12 GLN 9 HA 0.00 0.07 0.32 -0.75 4.36 4.00 1onuA12 GLN 9 HB2 0.00 0.24 0.25 -0.04 2.15 2.60 1onuA12 GLN 9 HB3 0.00 -0.03 0.16 -0.04 2.02 2.11 1onuA12 GLN 9 HG2 0.00 -0.03 0.01 -0.04 2.40 2.35 1onuA12 GLN 9 HG3 0.00 0.14 0.02 -0.04 2.39 2.51 1onuA12 GLN 9 HE21 0.00 0.01 0.06 -0.04 6.97 7.00 1onuA12 GLN 9 HE22 0.00 -0.04 0.02 -0.04 7.69 7.63 1onuA12 LEU 11 H 0.00 0.21 -0.02 -0.55 8.37 8.01 1onuA12 LEU 11 HA 0.00 -0.04 0.28 -0.75 4.35 3.84 1onuA12 LEU 11 HB2 0.00 -0.03 0.08 -0.04 1.64 1.65 1onuA12 LEU 11 HB3 0.00 -0.02 0.14 -0.04 1.64 1.71 1onuA12 LEU 11 HG 0.00 0.11 -0.00 -0.04 1.64 1.70 1onuA12 LEU 11 HD13 0.00 -0.02 -0.18 -0.04 0.93 0.68 1onuA12 LEU 11 HD23 0.00 -0.03 0.06 -0.04 0.89 0.88 1onuA12 ILE 12 H 0.00 0.35 -0.44 -0.55 8.25 7.61 1onuA12 ILE 12 HA 0.00 0.06 0.36 -0.75 4.18 3.84 1onuA12 ILE 12 HB 0.00 0.06 0.04 -0.04 1.89 1.95 1onuA12 ILE 12 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 1onuA12 ILE 12 HG13 0.00 -0.00 -0.06 -0.04 1.21 1.11 1onuA12 ILE 12 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 1onuA12 ILE 12 HD13 0.00 -0.00 -0.00 -0.04 0.88 0.83 1onuA12 ARG 13 H 0.00 0.14 -0.16 -0.55 8.46 7.88 1onuA12 ARG 13 HA 0.00 0.14 0.28 -0.75 4.34 4.01 1onuA12 ARG 13 HB2 0.00 0.08 0.11 -0.04 1.90 2.06 1onuA12 ARG 13 HB3 0.00 0.00 0.09 -0.04 1.80 1.85 1onuA12 ARG 13 HG2 0.00 -0.01 0.04 -0.04 1.67 1.65 1onuA12 ARG 13 HG3 0.00 0.03 0.05 -0.04 1.67 1.71 1onuA12 ARG 13 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 1onuA12 ARG 13 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 1onuA12 LYS 15 H 0.00 0.64 0.07 -0.55 8.42 8.57 1onuA12 LYS 15 HA 0.00 -0.08 0.32 -0.75 4.32 3.80 1onuA12 LYS 15 HB2 0.00 -0.06 0.05 -0.04 1.87 1.82 1onuA12 LYS 15 HB3 0.00 -0.02 0.10 -0.04 1.79 1.83 1onuA12 LYS 15 HG2 0.00 0.14 0.11 -0.04 1.46 1.67 1onuA12 LYS 15 HG3 0.00 0.05 -0.20 -0.04 1.46 1.27 1onuA12 LYS 15 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.57 1onuA12 LYS 15 HD3 0.00 -0.05 -0.07 -0.04 1.68 1.52 1onuA12 LYS 15 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1onuA12 LYS 15 HE3 0.00 0.01 -0.10 -0.04 2.99 2.86 1onuA12 SER 16 H 0.00 0.33 -1.41 -0.55 8.46 6.84 1onuA12 SER 16 HA 0.00 0.07 0.53 -0.75 4.49 4.33 1onuA12 SER 16 HB2 0.00 -0.08 0.18 -0.04 3.95 4.02 1onuA12 SER 16 HB3 0.00 0.05 0.10 -0.04 3.93 4.04 1onuA12 ASN 17 H 0.00 0.13 -0.95 -0.55 8.53 7.16 1onuA12 ASN 17 HA 0.00 0.00 0.12 -0.75 4.76 4.13 1onuA12 ASN 17 HB2 0.00 -0.00 -0.18 -0.04 2.88 2.65 1onuA12 ASN 17 HB3 0.00 0.15 0.04 -0.04 2.79 2.95 1onuA12 ASN 17 HD21 0.00 0.01 -0.01 -0.04 7.03 6.98 1onuA12 ASN 17 HD22 0.00 -0.03 0.01 -0.04 7.74 7.67