============================================================================= 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 ============================================================================= 1qytA11 GLY 25 HA2 0.00 -0.14 0.22 -0.51 4.01 3.58 1qytA11 GLY 25 HA3 0.00 -0.01 0.16 -0.51 4.01 3.65 1qytA11 SER 26 H 0.00 0.05 0.07 -0.55 8.46 8.04 1qytA11 SER 26 HA 0.00 0.19 0.37 -0.75 4.49 4.30 1qytA11 SER 26 HB3 0.00 -0.19 0.20 -0.04 3.93 3.90 1qytA11 SER 26 HB2 0.00 0.10 0.18 -0.04 3.95 4.19 1qytA11 ASN 27 H 0.00 0.19 0.18 -0.55 8.53 8.36 1qytA11 ASN 27 HA 0.00 0.19 0.65 -0.75 4.76 4.84 1qytA11 ASN 27 HB3 0.00 0.06 0.11 -0.04 2.79 2.92 1qytA11 ASN 27 HD21 0.00 0.04 0.02 -0.04 7.03 7.04 1qytA11 ASN 27 HD22 0.00 0.05 0.01 -0.04 7.74 7.75 1qytA11 ASN 27 HB2 0.00 0.05 -0.02 -0.04 2.88 2.86 1qytA11 LYS 28 H 0.00 0.04 -0.23 -0.55 8.42 7.68 1qytA11 LYS 28 HA 0.00 0.13 0.37 -0.75 4.32 4.07 1qytA11 LYS 28 HB3 0.00 0.08 -0.01 -0.04 1.79 1.82 1qytA11 LYS 28 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 1qytA11 LYS 28 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1qytA11 LYS 28 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1qytA11 LYS 28 HB2 0.00 -0.08 0.05 -0.04 1.87 1.80 1qytA11 LYS 28 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 1qytA11 LYS 28 HD2 0.00 0.03 0.06 -0.04 1.69 1.74 1qytA11 LYS 28 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1qytA11 GLY 29 H 0.00 0.02 -0.80 -0.55 8.43 7.10 1qytA11 GLY 29 HA2 0.00 0.22 0.84 -0.51 4.01 4.56 1qytA11 GLY 29 HA3 0.00 0.08 0.16 -0.51 4.01 3.75 1qytA11 ALA 30 H 0.00 0.16 0.05 -0.55 8.40 8.07 1qytA11 ALA 30 HA 0.00 0.14 0.42 -0.75 4.34 4.14 1qytA11 ALA 30 HB3 0.00 0.05 0.12 -0.04 1.41 1.54 1qytA11 ILE 31 H 0.00 0.26 -0.57 -0.55 8.25 7.39 1qytA11 ILE 31 HA 0.00 0.03 0.44 -0.75 4.18 3.90 1qytA11 ILE 31 HB 0.00 0.16 0.01 -0.04 1.89 2.01 1qytA11 ILE 31 HG13 0.00 -0.03 -0.01 -0.04 1.21 1.13 1qytA11 ILE 31 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.83 1qytA11 ILE 31 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 1qytA11 ILE 31 HG12 0.00 -0.06 -0.02 -0.04 1.49 1.37 1qytA11 ILE 32 H 0.00 0.70 -0.62 -0.55 8.25 7.77 1qytA11 ILE 32 HA 0.00 0.05 0.79 -0.75 4.18 4.26 1qytA11 ILE 32 HB 0.00 0.07 0.03 -0.04 1.89 1.94 1qytA11 ILE 32 HG13 0.00 0.01 -0.58 -0.04 1.21 0.60 1qytA11 ILE 32 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 1qytA11 ILE 32 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 1qytA11 ILE 32 HG12 0.00 -0.01 0.03 -0.04 1.49 1.46 1qytA11 GLY 33 H 0.00 0.14 0.01 -0.55 8.43 8.04 1qytA11 GLY 33 HA2 0.00 0.01 0.33 -0.51 4.01 3.84 1qytA11 GLY 33 HA3 0.00 0.19 0.68 -0.51 4.01 4.37 1qytA11 LEU 34 H 0.00 0.16 -0.64 -0.55 8.37 7.34 1qytA11 LEU 34 HA 0.00 0.10 0.54 -0.75 4.35 4.24 1qytA11 LEU 34 HB3 0.00 0.29 0.14 -0.04 1.64 2.02 1qytA11 LEU 34 HG 0.00 -0.04 -0.01 -0.04 1.64 1.55 1qytA11 LEU 34 HD13 0.00 -0.06 -0.14 -0.04 0.93 0.69 1qytA11 LEU 34 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 1qytA11 LEU 34 HB2 0.00 -0.03 0.07 -0.04 1.64 1.64 1qytA11 MET 35 H 0.00 0.06 -0.15 -0.55 8.47 7.83 1qytA11 MET 35 HA 0.00 0.17 0.31 -0.75 4.52 4.24 1qytA11 MET 35 HB3 0.00 0.01 0.04 -0.04 2.03 2.04 1qytA11 MET 35 HG3 0.00 0.05 -0.01 -0.04 2.56 2.56 1qytA11 MET 35 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1qytA11 MET 35 HB2 0.00 0.05 0.03 -0.04 2.15 2.18 1qytA11 MET 35 HG2 0.00 0.01 -0.08 -0.04 2.63 2.51