============================================================================= 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 ============================================================================= 1onuA9 GLY 1 HA2 0.00 -0.04 0.16 -0.51 4.01 3.62 1onuA9 GLY 1 HA3 0.00 0.02 0.21 -0.51 4.01 3.73 1onuA9 GLU 2 H 0.00 0.22 0.04 -0.55 8.60 8.31 1onuA9 GLU 2 HA 0.00 0.19 0.54 -0.75 4.29 4.27 1onuA9 GLU 2 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 1onuA9 GLU 2 HB3 0.00 0.07 0.01 -0.04 1.99 2.02 1onuA9 GLU 2 HG2 0.00 0.07 0.07 -0.04 2.34 2.44 1onuA9 GLU 2 HG3 0.00 -0.03 0.11 -0.04 2.34 2.38 1onuA9 LEU 5 H 0.00 0.10 0.07 -0.55 8.37 7.99 1onuA9 LEU 5 HA 0.00 -0.04 0.19 -0.75 4.35 3.74 1onuA9 LEU 5 HB2 0.00 0.01 -0.12 -0.04 1.64 1.48 1onuA9 LEU 5 HB3 0.00 -0.01 -0.94 -0.04 1.64 0.66 1onuA9 LEU 5 HG 0.00 0.06 -0.33 -0.04 1.64 1.33 1onuA9 LEU 5 HD13 0.00 -0.03 -0.13 -0.04 0.93 0.73 1onuA9 LEU 5 HD23 0.00 0.00 -0.06 -0.04 0.89 0.79 1onuA9 GLN 6 H 0.00 0.19 0.38 -0.55 8.47 8.49 1onuA9 GLN 6 HA 0.00 0.18 0.55 -0.75 4.36 4.33 1onuA9 GLN 6 HB2 0.00 0.03 0.16 -0.04 2.15 2.30 1onuA9 GLN 6 HB3 0.00 0.02 0.14 -0.04 2.02 2.13 1onuA9 GLN 6 HG2 0.00 0.01 0.03 -0.04 2.40 2.40 1onuA9 GLN 6 HG3 0.00 0.11 0.08 -0.04 2.39 2.54 1onuA9 GLN 6 HE21 0.00 0.09 0.07 -0.04 6.97 7.09 1onuA9 GLN 6 HE22 0.00 -0.03 0.04 -0.04 7.69 7.66 1onuA9 ASN 8 H 0.00 0.14 -0.08 -0.55 8.53 8.04 1onuA9 ASN 8 HA 0.00 -0.05 0.34 -0.75 4.76 4.30 1onuA9 ASN 8 HB2 0.00 -0.02 -0.16 -0.04 2.88 2.66 1onuA9 ASN 8 HB3 0.00 0.03 -0.17 -0.04 2.79 2.61 1onuA9 ASN 8 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 1onuA9 ASN 8 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 1onuA9 GLN 9 H 0.00 0.27 -0.79 -0.55 8.47 7.40 1onuA9 GLN 9 HA 0.00 0.03 0.32 -0.75 4.36 3.96 1onuA9 GLN 9 HB2 0.00 0.17 0.28 -0.04 2.15 2.56 1onuA9 GLN 9 HB3 0.00 -0.06 0.19 -0.04 2.02 2.11 1onuA9 GLN 9 HG2 0.00 -0.06 0.06 -0.04 2.40 2.35 1onuA9 GLN 9 HG3 0.00 0.11 0.08 -0.04 2.39 2.54 1onuA9 GLN 9 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1onuA9 GLN 9 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 1onuA9 LEU 11 H 0.00 0.16 -0.08 -0.55 8.37 7.90 1onuA9 LEU 11 HA 0.00 -0.04 0.25 -0.75 4.35 3.80 1onuA9 LEU 11 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 1onuA9 LEU 11 HB3 0.00 -0.05 0.07 -0.04 1.64 1.63 1onuA9 LEU 11 HG 0.00 0.21 0.05 -0.04 1.64 1.87 1onuA9 LEU 11 HD13 0.00 -0.01 -0.25 -0.04 0.93 0.63 1onuA9 LEU 11 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1onuA9 ILE 12 H 0.00 0.35 -1.19 -0.55 8.25 6.85 1onuA9 ILE 12 HA 0.00 0.11 0.63 -0.75 4.18 4.17 1onuA9 ILE 12 HB 0.00 0.03 0.11 -0.04 1.89 1.99 1onuA9 ILE 12 HG12 0.00 0.03 -0.08 -0.04 1.49 1.40 1onuA9 ILE 12 HG13 0.00 -0.07 -0.12 -0.04 1.21 0.98 1onuA9 ILE 12 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.73 1onuA9 ILE 12 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1onuA9 ARG 13 H 0.00 0.38 0.21 -0.55 8.46 8.50 1onuA9 ARG 13 HA 0.00 0.08 0.29 -0.75 4.34 3.96 1onuA9 ARG 13 HB2 0.00 0.23 0.22 -0.04 1.90 2.31 1onuA9 ARG 13 HB3 0.00 -0.02 0.17 -0.04 1.80 1.91 1onuA9 ARG 13 HG2 0.00 -0.02 0.08 -0.04 1.67 1.69 1onuA9 ARG 13 HG3 0.00 -0.02 0.12 -0.04 1.67 1.73 1onuA9 ARG 13 HD2 0.00 0.00 0.06 -0.04 3.22 3.25 1onuA9 ARG 13 HD3 0.00 -0.03 0.05 -0.04 3.22 3.20 1onuA9 LYS 15 H 0.00 0.32 -0.36 -0.55 8.42 7.83 1onuA9 LYS 15 HA 0.00 -0.08 0.18 -0.75 4.32 3.67 1onuA9 LYS 15 HB2 0.00 0.21 0.22 -0.04 1.87 2.26 1onuA9 LYS 15 HB3 0.00 -0.10 0.03 -0.04 1.79 1.67 1onuA9 LYS 15 HG2 0.00 -0.07 0.08 -0.04 1.46 1.43 1onuA9 LYS 15 HG3 0.00 -0.09 0.09 -0.04 1.46 1.42 1onuA9 LYS 15 HD2 0.00 -0.08 0.06 -0.04 1.69 1.62 1onuA9 LYS 15 HD3 0.00 0.11 0.15 -0.04 1.68 1.90 1onuA9 LYS 15 HE2 0.00 -0.00 0.04 -0.04 2.99 2.99 1onuA9 LYS 15 HE3 0.00 -0.08 0.03 -0.04 2.99 2.90 1onuA9 SER 16 H 0.00 0.27 0.66 -0.55 8.46 8.84 1onuA9 SER 16 HA 0.00 -0.05 0.40 -0.75 4.49 4.08 1onuA9 SER 16 HB2 0.00 0.12 0.23 -0.04 3.95 4.25 1onuA9 SER 16 HB3 0.00 -0.01 0.21 -0.04 3.93 4.09 1onuA9 ASN 17 H 0.00 0.09 0.18 -0.55 8.53 8.26 1onuA9 ASN 17 HA 0.00 0.01 0.23 -0.75 4.76 4.24 1onuA9 ASN 17 HB2 0.00 0.17 0.02 -0.04 2.88 3.03 1onuA9 ASN 17 HB3 0.00 -0.03 0.06 -0.04 2.79 2.79 1onuA9 ASN 17 HD21 0.00 0.09 -0.21 -0.04 7.03 6.87 1onuA9 ASN 17 HD22 0.00 -0.01 -0.09 -0.04 7.74 7.60