============================================================================= 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 ============================================================================= 1onuA4 GLY 1 HA2 0.00 -0.01 0.15 -0.51 4.01 3.65 1onuA4 GLY 1 HA3 0.00 -0.05 0.18 -0.51 4.01 3.63 1onuA4 GLU 2 H 0.00 0.12 0.04 -0.55 8.60 8.21 1onuA4 GLU 2 HA 0.00 0.22 0.53 -0.75 4.29 4.28 1onuA4 GLU 2 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 1onuA4 GLU 2 HB3 0.00 0.05 0.01 -0.04 1.99 2.01 1onuA4 GLU 2 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1onuA4 GLU 2 HG3 0.00 -0.01 0.10 -0.04 2.34 2.39 1onuA4 LEU 5 H 0.00 0.17 0.05 -0.55 8.37 8.04 1onuA4 LEU 5 HA 0.00 0.01 0.21 -0.75 4.35 3.82 1onuA4 LEU 5 HB2 0.00 -0.01 -0.14 -0.04 1.64 1.45 1onuA4 LEU 5 HB3 0.00 0.06 -0.92 -0.04 1.64 0.74 1onuA4 LEU 5 HG 0.00 -0.08 0.20 -0.04 1.64 1.72 1onuA4 LEU 5 HD13 0.00 -0.03 -0.28 -0.04 0.93 0.58 1onuA4 LEU 5 HD23 0.00 -0.04 -0.04 -0.04 0.89 0.77 1onuA4 GLN 6 H 0.00 0.22 0.30 -0.55 8.47 8.45 1onuA4 GLN 6 HA 0.00 0.13 0.41 -0.75 4.36 4.15 1onuA4 GLN 6 HB2 0.00 0.04 0.18 -0.04 2.15 2.33 1onuA4 GLN 6 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 1onuA4 GLN 6 HG2 0.00 0.00 0.09 -0.04 2.40 2.45 1onuA4 GLN 6 HG3 0.00 0.02 0.05 -0.04 2.39 2.43 1onuA4 GLN 6 HE21 0.00 -0.01 0.04 -0.04 6.97 6.96 1onuA4 GLN 6 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 1onuA4 ASN 8 H 0.00 0.14 -0.20 -0.55 8.53 7.93 1onuA4 ASN 8 HA 0.00 -0.05 0.30 -0.75 4.76 4.25 1onuA4 ASN 8 HB2 0.00 -0.02 0.06 -0.04 2.88 2.88 1onuA4 ASN 8 HB3 0.00 0.07 -0.13 -0.04 2.79 2.69 1onuA4 ASN 8 HD21 0.00 0.02 -0.07 -0.04 7.03 6.94 1onuA4 ASN 8 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 1onuA4 GLN 9 H 0.00 0.36 -1.23 -0.55 8.47 7.05 1onuA4 GLN 9 HA 0.00 0.07 0.27 -0.75 4.36 3.95 1onuA4 GLN 9 HB2 0.00 0.09 0.10 -0.04 2.15 2.29 1onuA4 GLN 9 HB3 0.00 0.12 0.21 -0.04 2.02 2.31 1onuA4 GLN 9 HG2 0.00 -0.04 0.12 -0.04 2.40 2.43 1onuA4 GLN 9 HG3 0.00 -0.00 0.08 -0.04 2.39 2.42 1onuA4 GLN 9 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 1onuA4 GLN 9 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 1onuA4 LEU 11 H 0.00 0.21 -0.15 -0.55 8.37 7.88 1onuA4 LEU 11 HA 0.00 -0.07 0.32 -0.75 4.35 3.84 1onuA4 LEU 11 HB2 0.00 -0.05 0.07 -0.04 1.64 1.62 1onuA4 LEU 11 HB3 0.00 -0.03 0.09 -0.04 1.64 1.66 1onuA4 LEU 11 HG 0.00 0.14 -0.23 -0.04 1.64 1.51 1onuA4 LEU 11 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 1onuA4 LEU 11 HD23 0.00 -0.02 0.01 -0.04 0.89 0.83 1onuA4 ILE 12 H 0.00 0.52 -0.89 -0.55 8.25 7.32 1onuA4 ILE 12 HA 0.00 0.05 0.41 -0.75 4.18 3.88 1onuA4 ILE 12 HB 0.00 0.14 0.13 -0.04 1.89 2.12 1onuA4 ILE 12 HG12 0.00 -0.05 0.00 -0.04 1.49 1.40 1onuA4 ILE 12 HG13 0.00 0.09 0.04 -0.04 1.21 1.30 1onuA4 ILE 12 HG23 0.00 0.01 -0.09 -0.04 0.93 0.80 1onuA4 ILE 12 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 1onuA4 ARG 13 H 0.00 0.37 0.35 -0.55 8.46 8.63 1onuA4 ARG 13 HA 0.00 0.07 0.33 -0.75 4.34 3.99 1onuA4 ARG 13 HB2 0.00 0.10 0.09 -0.04 1.90 2.05 1onuA4 ARG 13 HB3 0.00 -0.02 -0.04 -0.04 1.80 1.70 1onuA4 ARG 13 HG2 0.00 -0.02 0.05 -0.04 1.67 1.67 1onuA4 ARG 13 HG3 0.00 -0.00 0.07 -0.04 1.67 1.70 1onuA4 ARG 13 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1onuA4 ARG 13 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1onuA4 LYS 15 H 0.00 0.50 0.08 -0.55 8.42 8.44 1onuA4 LYS 15 HA 0.00 -0.10 0.24 -0.75 4.32 3.71 1onuA4 LYS 15 HB2 0.00 -0.10 0.04 -0.04 1.87 1.77 1onuA4 LYS 15 HB3 0.00 -0.04 0.08 -0.04 1.79 1.78 1onuA4 LYS 15 HG2 0.00 -0.06 -0.10 -0.04 1.46 1.26 1onuA4 LYS 15 HG3 0.00 0.14 -0.00 -0.04 1.46 1.55 1onuA4 LYS 15 HD2 0.00 0.02 -0.74 -0.04 1.69 0.93 1onuA4 LYS 15 HD3 0.00 -0.11 -0.18 -0.04 1.68 1.35 1onuA4 LYS 15 HE2 0.00 -0.08 -0.11 -0.04 2.99 2.76 1onuA4 LYS 15 HE3 0.00 -0.04 -0.18 -0.04 2.99 2.73 1onuA4 SER 16 H 0.00 0.22 -1.37 -0.55 8.46 6.76 1onuA4 SER 16 HA 0.00 0.15 0.36 -0.75 4.49 4.25 1onuA4 SER 16 HB2 0.00 0.03 -0.02 -0.04 3.95 3.92 1onuA4 SER 16 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 1onuA4 ASN 17 H 0.00 0.14 0.25 -0.55 8.53 8.38 1onuA4 ASN 17 HA 0.00 0.12 0.40 -0.75 4.76 4.52 1onuA4 ASN 17 HB2 0.00 0.03 0.13 -0.04 2.88 2.99 1onuA4 ASN 17 HB3 0.00 -0.02 0.08 -0.04 2.79 2.81 1onuA4 ASN 17 HD21 0.00 0.00 0.00 -0.04 7.03 7.00 1onuA4 ASN 17 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67