============================================================================= 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 ============================================================================= 1qytA13 GLY 25 HA2 0.00 -0.05 0.23 -0.51 4.01 3.68 1qytA13 GLY 25 HA3 0.00 -0.05 0.16 -0.51 4.01 3.61 1qytA13 SER 26 H 0.00 0.13 0.06 -0.55 8.46 8.11 1qytA13 SER 26 HA 0.00 0.26 0.66 -0.75 4.49 4.66 1qytA13 SER 26 HB3 0.00 0.01 0.23 -0.04 3.93 4.14 1qytA13 SER 26 HB2 0.00 -0.01 0.16 -0.04 3.95 4.05 1qytA13 ASN 27 H 0.00 0.43 -0.72 -0.55 8.53 7.69 1qytA13 ASN 27 HA 0.00 -0.01 0.28 -0.75 4.76 4.27 1qytA13 ASN 27 HB3 0.00 0.06 0.06 -0.04 2.79 2.87 1qytA13 ASN 27 HD21 0.00 -0.01 -0.13 -0.04 7.03 6.86 1qytA13 ASN 27 HD22 0.00 -0.05 -0.04 -0.04 7.74 7.60 1qytA13 ASN 27 HB2 0.00 -0.02 0.23 -0.04 2.88 3.04 1qytA13 LYS 28 H 0.00 -0.04 -0.74 -0.55 8.42 7.08 1qytA13 LYS 28 HA 0.00 0.23 0.74 -0.75 4.32 4.54 1qytA13 LYS 28 HB3 0.00 0.02 0.02 -0.04 1.79 1.79 1qytA13 LYS 28 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 1qytA13 LYS 28 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 1qytA13 LYS 28 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1qytA13 LYS 28 HB2 0.00 -0.13 0.00 -0.04 1.87 1.70 1qytA13 LYS 28 HG2 0.00 0.08 0.02 -0.04 1.46 1.52 1qytA13 LYS 28 HD2 0.00 -0.01 0.06 -0.04 1.69 1.70 1qytA13 LYS 28 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1qytA13 GLY 29 H 0.00 -0.07 -0.13 -0.55 8.43 7.69 1qytA13 GLY 29 HA2 0.00 0.28 0.83 -0.51 4.01 4.61 1qytA13 GLY 29 HA3 0.00 0.06 0.26 -0.51 4.01 3.82 1qytA13 ALA 30 H 0.00 -0.11 -0.23 -0.55 8.40 7.51 1qytA13 ALA 30 HA 0.00 0.30 0.82 -0.75 4.34 4.71 1qytA13 ALA 30 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 1qytA13 ILE 31 H 0.00 0.14 -0.14 -0.55 8.25 7.70 1qytA13 ILE 31 HA 0.00 0.06 0.39 -0.75 4.18 3.88 1qytA13 ILE 31 HB 0.00 0.18 0.16 -0.04 1.89 2.19 1qytA13 ILE 31 HG13 0.00 0.08 0.10 -0.04 1.21 1.35 1qytA13 ILE 31 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 1qytA13 ILE 31 HD13 0.00 -0.01 0.06 -0.04 0.88 0.89 1qytA13 ILE 31 HG12 0.00 -0.08 0.06 -0.04 1.49 1.43 1qytA13 ILE 32 H 0.00 0.09 -0.99 -0.55 8.25 6.79 1qytA13 ILE 32 HA 0.00 0.12 0.82 -0.75 4.18 4.37 1qytA13 ILE 32 HB 0.00 0.05 -0.12 -0.04 1.89 1.78 1qytA13 ILE 32 HG13 0.00 -0.03 -0.14 -0.04 1.21 1.00 1qytA13 ILE 32 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 1qytA13 ILE 32 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 1qytA13 ILE 32 HG12 0.00 0.02 -0.17 -0.04 1.49 1.30 1qytA13 GLY 33 H 0.00 0.15 -0.02 -0.55 8.43 8.01 1qytA13 GLY 33 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 1qytA13 GLY 33 HA3 0.00 0.22 0.67 -0.51 4.01 4.39 1qytA13 LEU 34 H 0.00 0.20 -0.70 -0.55 8.37 7.33 1qytA13 LEU 34 HA 0.00 0.12 0.53 -0.75 4.35 4.25 1qytA13 LEU 34 HB3 0.00 0.28 0.10 -0.04 1.64 1.97 1qytA13 LEU 34 HG 0.00 -0.04 -0.04 -0.04 1.64 1.52 1qytA13 LEU 34 HD13 0.00 -0.05 -0.20 -0.04 0.93 0.64 1qytA13 LEU 34 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1qytA13 LEU 34 HB2 0.00 -0.02 0.06 -0.04 1.64 1.63 1qytA13 MET 35 H 0.00 0.11 -0.18 -0.55 8.47 7.85 1qytA13 MET 35 HA 0.00 0.17 0.33 -0.75 4.52 4.27 1qytA13 MET 35 HB3 0.00 0.01 0.04 -0.04 2.03 2.04 1qytA13 MET 35 HG3 0.00 0.03 -0.02 -0.04 2.56 2.53 1qytA13 MET 35 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.05 1qytA13 MET 35 HB2 0.00 0.07 0.04 -0.04 2.15 2.22 1qytA13 MET 35 HG2 0.00 0.01 -0.10 -0.04 2.63 2.50