============================================================================= 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 ============================================================================= 1qxcA15 GLY 25 HA2 0.00 0.02 0.20 -0.51 4.01 3.72 1qxcA15 GLY 25 HA3 0.00 -0.01 0.12 -0.51 4.01 3.61 1qxcA15 SER 26 H 0.00 0.14 -0.03 -0.55 8.46 8.03 1qxcA15 SER 26 HA 0.00 -0.03 0.36 -0.75 4.49 4.07 1qxcA15 SER 26 HB2 0.00 0.00 -0.32 -0.04 3.95 3.59 1qxcA15 SER 26 HB3 0.00 -0.20 0.04 -0.04 3.93 3.73 1qxcA15 ASN 27 H 0.00 0.18 0.20 -0.55 8.53 8.37 1qxcA15 ASN 27 HA 0.00 0.23 0.80 -0.75 4.76 5.03 1qxcA15 ASN 27 HB2 0.00 -0.01 0.13 -0.04 2.88 2.96 1qxcA15 ASN 27 HB3 0.00 0.06 -0.04 -0.04 2.79 2.78 1qxcA15 ASN 27 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 1qxcA15 ASN 27 HD22 0.00 0.02 0.02 -0.04 7.74 7.73 1qxcA15 LYS 28 H 0.00 -0.10 0.11 -0.55 8.42 7.87 1qxcA15 LYS 28 HA 0.00 0.28 0.84 -0.75 4.32 4.69 1qxcA15 LYS 28 HB2 0.00 -0.07 0.06 -0.04 1.87 1.81 1qxcA15 LYS 28 HB3 0.00 0.05 -0.03 -0.04 1.79 1.77 1qxcA15 LYS 28 HG2 0.00 0.05 0.05 -0.04 1.46 1.51 1qxcA15 LYS 28 HG3 0.00 -0.01 0.00 -0.04 1.46 1.41 1qxcA15 LYS 28 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 1qxcA15 LYS 28 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 1qxcA15 LYS 28 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1qxcA15 LYS 28 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1qxcA15 GLY 29 H 0.00 -0.22 -0.05 -0.55 8.43 7.61 1qxcA15 GLY 29 HA2 0.00 0.18 0.56 -0.51 4.01 4.24 1qxcA15 GLY 29 HA3 0.00 0.00 0.22 -0.51 4.01 3.73 1qxcA15 ALA 30 H 0.00 -0.15 -0.46 -0.55 8.40 7.24 1qxcA15 ALA 30 HA 0.00 0.03 0.30 -0.75 4.34 3.91 1qxcA15 ALA 30 HB3 0.00 0.06 -0.16 -0.04 1.41 1.26 1qxcA15 ILE 31 H 0.00 0.07 0.07 -0.55 8.25 7.83 1qxcA15 ILE 31 HA 0.00 0.12 0.42 -0.75 4.18 3.97 1qxcA15 ILE 31 HB 0.00 -0.09 0.13 -0.04 1.89 1.89 1qxcA15 ILE 31 HG12 0.00 -0.01 -0.06 -0.04 1.49 1.37 1qxcA15 ILE 31 HG13 0.00 -0.02 -0.05 -0.04 1.21 1.10 1qxcA15 ILE 31 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.75 1qxcA15 ILE 31 HD13 0.00 0.01 -0.00 -0.04 0.88 0.85 1qxcA15 ILE 32 H 0.00 -0.05 -0.07 -0.55 8.25 7.58 1qxcA15 ILE 32 HA 0.00 0.22 0.61 -0.75 4.18 4.26 1qxcA15 ILE 32 HB 0.00 -0.03 0.15 -0.04 1.89 1.96 1qxcA15 ILE 32 HG12 0.00 0.07 -0.11 -0.04 1.49 1.41 1qxcA15 ILE 32 HG13 0.00 -0.04 0.03 -0.04 1.21 1.16 1qxcA15 ILE 32 HG23 0.00 0.03 0.04 -0.04 0.93 0.95 1qxcA15 ILE 32 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 1qxcA15 GLY 33 H 0.00 -0.06 0.07 -0.55 8.43 7.89 1qxcA15 GLY 33 HA2 0.00 -0.03 0.27 -0.51 4.01 3.74 1qxcA15 GLY 33 HA3 0.00 0.31 0.76 -0.51 4.01 4.57 1qxcA15 LEU 34 H 0.00 -0.04 0.10 -0.55 8.37 7.88 1qxcA15 LEU 34 HA 0.00 -0.06 0.37 -0.75 4.35 3.90 1qxcA15 LEU 34 HB2 0.00 0.22 -0.06 -0.04 1.64 1.76 1qxcA15 LEU 34 HB3 0.00 0.03 0.10 -0.04 1.64 1.72 1qxcA15 LEU 34 HG 0.00 -0.11 -0.05 -0.04 1.64 1.45 1qxcA15 LEU 34 HD13 0.00 0.02 -0.05 -0.04 0.93 0.86 1qxcA15 LEU 34 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 1qxcA15 MET 35 H 0.00 -0.03 -0.07 -0.55 8.47 7.82 1qxcA15 MET 35 HA 0.00 0.27 0.53 -0.75 4.52 4.56 1qxcA15 MET 35 HB2 0.00 -0.11 -0.24 -0.04 2.15 1.76 1qxcA15 MET 35 HB3 0.00 0.01 -0.02 -0.04 2.03 1.97 1qxcA15 MET 35 HG2 0.00 0.35 -0.21 -0.04 2.63 2.73 1qxcA15 MET 35 HG3 0.00 0.12 -0.34 -0.04 2.56 2.30 1qxcA15 MET 35 HE3 0.00 0.02 -0.02 -0.04 2.10 2.06