============================================================================= 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 ============================================================================= 1onuA16 GLY 1 HA2 0.00 -0.00 0.22 -0.51 4.01 3.72 1onuA16 GLY 1 HA3 0.00 0.01 0.14 -0.51 4.01 3.65 1onuA16 GLU 2 H 0.00 0.25 0.03 -0.55 8.60 8.34 1onuA16 GLU 2 HA 0.00 0.10 0.30 -0.75 4.29 3.94 1onuA16 GLU 2 HB2 0.00 0.02 0.07 -0.04 2.09 2.15 1onuA16 GLU 2 HB3 0.00 0.02 0.10 -0.04 1.99 2.08 1onuA16 GLU 2 HG2 0.00 -0.01 -0.05 -0.04 2.34 2.24 1onuA16 GLU 2 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 1onuA16 LEU 5 H 0.00 0.23 0.13 -0.55 8.37 8.19 1onuA16 LEU 5 HA 0.00 -0.01 0.20 -0.75 4.35 3.78 1onuA16 LEU 5 HB2 0.00 -0.01 -0.15 -0.04 1.64 1.43 1onuA16 LEU 5 HB3 0.00 0.03 -0.71 -0.04 1.64 0.92 1onuA16 LEU 5 HG 0.00 0.07 -0.24 -0.04 1.64 1.44 1onuA16 LEU 5 HD13 0.00 -0.02 0.76 -0.04 0.93 1.64 1onuA16 LEU 5 HD23 0.00 -0.02 -0.26 -0.04 0.89 0.57 1onuA16 GLN 6 H 0.00 0.25 0.19 -0.55 8.47 8.37 1onuA16 GLN 6 HA 0.00 0.11 0.32 -0.75 4.36 4.03 1onuA16 GLN 6 HB2 0.00 0.04 0.17 -0.04 2.15 2.32 1onuA16 GLN 6 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 1onuA16 GLN 6 HG2 0.00 0.03 0.07 -0.04 2.40 2.46 1onuA16 GLN 6 HG3 0.00 -0.01 0.11 -0.04 2.39 2.45 1onuA16 GLN 6 HE21 0.00 0.04 0.03 -0.04 6.97 7.00 1onuA16 GLN 6 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 1onuA16 ASN 8 H 0.00 0.20 -0.21 -0.55 8.53 7.97 1onuA16 ASN 8 HA 0.00 -0.08 0.33 -0.75 4.76 4.25 1onuA16 ASN 8 HB2 0.00 -0.05 0.06 -0.04 2.88 2.85 1onuA16 ASN 8 HB3 0.00 0.05 -0.11 -0.04 2.79 2.69 1onuA16 ASN 8 HD21 0.00 -0.06 0.07 -0.04 7.03 7.01 1onuA16 ASN 8 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1onuA16 GLN 9 H 0.00 0.28 -2.00 -0.55 8.47 6.20 1onuA16 GLN 9 HA 0.00 0.06 0.25 -0.75 4.36 3.92 1onuA16 GLN 9 HB2 0.00 0.08 0.02 -0.04 2.15 2.21 1onuA16 GLN 9 HB3 0.00 0.09 0.19 -0.04 2.02 2.26 1onuA16 GLN 9 HG2 0.00 -0.03 0.08 -0.04 2.40 2.41 1onuA16 GLN 9 HG3 0.00 0.00 0.02 -0.04 2.39 2.37 1onuA16 GLN 9 HE21 0.00 0.01 0.04 -0.04 6.97 6.98 1onuA16 GLN 9 HE22 0.00 -0.01 0.02 -0.04 7.69 7.65 1onuA16 LEU 11 H 0.00 0.18 -0.12 -0.55 8.37 7.88 1onuA16 LEU 11 HA 0.00 -0.06 0.33 -0.75 4.35 3.87 1onuA16 LEU 11 HB2 0.00 0.12 0.12 -0.04 1.64 1.84 1onuA16 LEU 11 HB3 0.00 -0.00 -0.04 -0.04 1.64 1.56 1onuA16 LEU 11 HG 0.00 -0.01 0.06 -0.04 1.64 1.65 1onuA16 LEU 11 HD13 0.00 -0.00 0.04 -0.04 0.93 0.93 1onuA16 LEU 11 HD23 0.00 -0.01 0.06 -0.04 0.89 0.90 1onuA16 ILE 12 H 0.00 0.47 -0.75 -0.55 8.25 7.41 1onuA16 ILE 12 HA 0.00 0.12 0.47 -0.75 4.18 4.02 1onuA16 ILE 12 HB 0.00 -0.03 0.04 -0.04 1.89 1.86 1onuA16 ILE 12 HG12 0.00 -0.03 0.07 -0.04 1.49 1.49 1onuA16 ILE 12 HG13 0.00 0.19 0.16 -0.04 1.21 1.52 1onuA16 ILE 12 HG23 0.00 -0.00 -0.04 -0.04 0.93 0.85 1onuA16 ILE 12 HD13 0.00 -0.04 -0.00 -0.04 0.88 0.80 1onuA16 ARG 13 H 0.00 0.12 0.13 -0.55 8.46 8.16 1onuA16 ARG 13 HA 0.00 0.17 0.58 -0.75 4.34 4.33 1onuA16 ARG 13 HB2 0.00 0.22 0.11 -0.04 1.90 2.19 1onuA16 ARG 13 HB3 0.00 -0.04 0.04 -0.04 1.80 1.76 1onuA16 ARG 13 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 1onuA16 ARG 13 HG3 0.00 -0.02 0.09 -0.04 1.67 1.70 1onuA16 ARG 13 HD2 0.00 0.05 0.05 -0.04 3.22 3.28 1onuA16 ARG 13 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 1onuA16 LYS 15 H 0.00 0.46 0.04 -0.55 8.42 8.36 1onuA16 LYS 15 HA 0.00 -0.09 0.22 -0.75 4.32 3.70 1onuA16 LYS 15 HB2 0.00 0.16 -0.03 -0.04 1.87 1.97 1onuA16 LYS 15 HB3 0.00 -0.09 0.05 -0.04 1.79 1.70 1onuA16 LYS 15 HG2 0.00 -0.07 0.07 -0.04 1.46 1.41 1onuA16 LYS 15 HG3 0.00 -0.02 0.13 -0.04 1.46 1.53 1onuA16 LYS 15 HD2 0.00 -0.07 0.04 -0.04 1.69 1.62 1onuA16 LYS 15 HD3 0.00 0.06 0.01 -0.04 1.68 1.71 1onuA16 LYS 15 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1onuA16 LYS 15 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1onuA16 SER 16 H 0.00 0.04 -1.55 -0.55 8.46 6.41 1onuA16 SER 16 HA 0.00 0.16 0.27 -0.75 4.49 4.17 1onuA16 SER 16 HB2 0.00 -0.01 -0.07 -0.04 3.95 3.83 1onuA16 SER 16 HB3 0.00 0.08 0.01 -0.04 3.93 3.98 1onuA16 ASN 17 H 0.00 0.26 0.21 -0.55 8.53 8.45 1onuA16 ASN 17 HA 0.00 0.11 0.29 -0.75 4.76 4.41 1onuA16 ASN 17 HB2 0.00 -0.03 0.05 -0.04 2.88 2.86 1onuA16 ASN 17 HB3 0.00 0.16 -0.08 -0.04 2.79 2.82 1onuA16 ASN 17 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 1onuA16 ASN 17 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69