============================================================================= 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 ============================================================================= 2dpqA1 GLY 1 HA2 0.00 -0.05 0.15 -0.51 4.01 3.60 2dpqA1 GLY 1 HA3 0.00 -0.11 0.19 -0.51 4.01 3.59 2dpqA1 GLU 2 H 0.00 0.05 0.04 -0.55 8.60 8.14 2dpqA1 GLU 2 HA 0.00 0.10 0.12 -0.75 4.29 3.75 2dpqA1 GLU 2 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 2dpqA1 GLU 2 HB3 0.00 -0.00 0.12 -0.04 1.99 2.07 2dpqA1 GLU 2 HG2 0.00 -0.02 0.06 -0.04 2.34 2.34 2dpqA1 GLU 2 HG3 0.00 0.00 0.11 -0.04 2.34 2.41 2dpqA1 LEU 5 HA 0.00 -0.08 0.33 -0.75 4.35 3.84 2dpqA1 LEU 5 HB2 0.00 0.00 -0.20 -0.04 1.64 1.40 2dpqA1 LEU 5 HB3 0.00 0.00 -0.69 -0.04 1.64 0.91 2dpqA1 LEU 5 HG 0.00 -0.02 -0.26 -0.04 1.64 1.31 2dpqA1 LEU 5 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.87 2dpqA1 LEU 5 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.73 2dpqA1 GLN 6 H 0.00 0.58 0.65 -0.55 8.47 9.15 2dpqA1 GLN 6 HA 0.00 -0.02 0.39 -0.75 4.36 3.98 2dpqA1 GLN 6 HB2 0.00 0.03 0.13 -0.04 2.15 2.27 2dpqA1 GLN 6 HB3 0.00 -0.06 0.14 -0.04 2.02 2.06 2dpqA1 GLN 6 HG2 0.00 -0.06 0.09 -0.04 2.40 2.38 2dpqA1 GLN 6 HG3 0.00 0.20 0.18 -0.04 2.39 2.73 2dpqA1 GLN 6 HE21 0.00 -0.06 0.04 -0.04 6.97 6.91 2dpqA1 GLN 6 HE22 0.00 0.00 0.06 -0.04 7.69 7.71 2dpqA1 ASN 8 HA 0.00 -0.08 0.35 -0.75 4.76 4.27 2dpqA1 ASN 8 HB2 0.00 -0.03 0.11 -0.04 2.88 2.91 2dpqA1 ASN 8 HB3 0.00 0.13 0.09 -0.04 2.79 2.97 2dpqA1 ASN 8 HD21 0.00 -0.06 -0.09 -0.04 7.03 6.84 2dpqA1 ASN 8 HD22 0.00 0.05 -0.08 -0.04 7.74 7.67 2dpqA1 GLN 9 H 0.00 0.62 -0.66 -0.55 8.47 7.88 2dpqA1 GLN 9 HA 0.00 -0.04 0.32 -0.75 4.36 3.89 2dpqA1 GLN 9 HB2 0.00 0.17 0.19 -0.04 2.15 2.47 2dpqA1 GLN 9 HB3 0.00 -0.13 0.15 -0.04 2.02 2.00 2dpqA1 GLN 9 HG2 0.00 0.00 0.01 -0.04 2.40 2.37 2dpqA1 GLN 9 HG3 0.00 0.39 0.04 -0.04 2.39 2.77 2dpqA1 GLN 9 HE21 0.00 -0.06 -0.03 -0.04 6.97 6.84 2dpqA1 GLN 9 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2dpqA1 LEU 11 HA 0.00 -0.09 0.30 -0.75 4.35 3.81 2dpqA1 LEU 11 HB2 0.00 0.15 0.12 -0.04 1.64 1.87 2dpqA1 LEU 11 HB3 0.00 -0.05 0.01 -0.04 1.64 1.55 2dpqA1 LEU 11 HG 0.00 0.03 0.07 -0.04 1.64 1.70 2dpqA1 LEU 11 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2dpqA1 LEU 11 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 2dpqA1 ILE 12 H 0.00 0.53 -0.89 -0.55 8.25 7.34 2dpqA1 ILE 12 HA 0.00 -0.02 0.44 -0.75 4.18 3.85 2dpqA1 ILE 12 HB 0.00 0.13 0.17 -0.04 1.89 2.14 2dpqA1 ILE 12 HG12 0.00 -0.09 0.00 -0.04 1.49 1.36 2dpqA1 ILE 12 HG13 0.00 0.15 -0.01 -0.04 1.21 1.31 2dpqA1 ILE 12 HG23 0.00 -0.04 -0.08 -0.04 0.93 0.77 2dpqA1 ILE 12 HD13 0.00 -0.03 -0.08 -0.04 0.88 0.72 2dpqA1 ARG 13 H 0.00 0.61 0.29 -0.55 8.46 8.81 2dpqA1 ARG 13 HA 0.00 -0.02 0.35 -0.75 4.34 3.92 2dpqA1 ARG 13 HB2 0.00 0.08 0.13 -0.04 1.90 2.07 2dpqA1 ARG 13 HB3 0.00 0.05 0.04 -0.04 1.80 1.84 2dpqA1 ARG 13 HG2 0.00 -0.04 0.08 -0.04 1.67 1.67 2dpqA1 ARG 13 HG3 0.00 -0.04 0.05 -0.04 1.67 1.65 2dpqA1 ARG 13 HD2 0.00 -0.06 0.01 -0.04 3.22 3.14 2dpqA1 ARG 13 HD3 0.00 0.02 0.02 -0.04 3.22 3.21 2dpqA1 LYS 15 HA 0.00 -0.13 0.33 -0.75 4.32 3.76 2dpqA1 LYS 15 HB2 0.00 0.07 0.15 -0.04 1.87 2.04 2dpqA1 LYS 15 HB3 0.00 0.08 0.08 -0.04 1.79 1.91 2dpqA1 LYS 15 HG2 0.00 -0.03 -0.12 -0.04 1.46 1.28 2dpqA1 LYS 15 HG3 0.00 -0.07 0.07 -0.04 1.46 1.42 2dpqA1 LYS 15 HD2 0.00 -0.01 0.02 -0.04 1.69 1.65 2dpqA1 LYS 15 HD3 0.00 0.02 -0.01 -0.04 1.68 1.64 2dpqA1 LYS 15 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2dpqA1 LYS 15 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 2dpqA1 SER 16 H 0.00 0.66 -0.77 -0.55 8.46 7.80 2dpqA1 SER 16 HA 0.00 -0.04 0.44 -0.75 4.49 4.13 2dpqA1 SER 16 HB2 0.00 0.00 0.08 -0.04 3.95 3.98 2dpqA1 SER 16 HB3 0.00 0.00 0.09 -0.04 3.93 3.98 2dpqA1 ASN 17 H 0.00 0.51 0.13 -0.55 8.53 8.62 2dpqA1 ASN 17 HA 0.00 0.08 0.46 -0.75 4.76 4.55 2dpqA1 ASN 17 HB2 0.00 0.10 0.03 -0.04 2.88 2.97 2dpqA1 ASN 17 HB3 0.00 -0.09 0.04 -0.04 2.79 2.70 2dpqA1 ASN 17 HD21 0.00 -0.07 0.01 -0.04 7.03 6.93 2dpqA1 ASN 17 HD22 0.00 -0.03 -0.00 -0.04 7.74 7.67