============================================================================= 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 ============================================================================= 1qytA16 GLY 25 HA2 0.00 -0.14 0.20 -0.51 4.01 3.56 1qytA16 GLY 25 HA3 0.00 -0.02 0.12 -0.51 4.01 3.59 1qytA16 SER 26 H 0.00 -0.07 0.11 -0.55 8.46 7.95 1qytA16 SER 26 HA 0.00 0.36 0.98 -0.75 4.49 5.09 1qytA16 SER 26 HB3 0.00 -0.04 0.18 -0.04 3.93 4.02 1qytA16 SER 26 HB2 0.00 -0.01 0.17 -0.04 3.95 4.07 1qytA16 ASN 27 H 0.00 0.09 0.24 -0.55 8.53 8.32 1qytA16 ASN 27 HA 0.00 0.31 0.98 -0.75 4.76 5.29 1qytA16 ASN 27 HB3 0.00 0.02 0.04 -0.04 2.79 2.81 1qytA16 ASN 27 HD21 0.00 0.05 -0.02 -0.04 7.03 7.02 1qytA16 ASN 27 HD22 0.00 -0.01 0.05 -0.04 7.74 7.74 1qytA16 ASN 27 HB2 0.00 0.08 0.11 -0.04 2.88 3.03 1qytA16 LYS 28 H 0.00 -0.10 0.16 -0.55 8.42 7.93 1qytA16 LYS 28 HA 0.00 0.27 0.76 -0.75 4.32 4.60 1qytA16 LYS 28 HB3 0.00 0.08 0.03 -0.04 1.79 1.86 1qytA16 LYS 28 HG3 0.00 0.05 0.02 -0.04 1.46 1.49 1qytA16 LYS 28 HD3 0.00 -0.06 0.02 -0.04 1.68 1.60 1qytA16 LYS 28 HE3 0.00 0.02 0.02 -0.04 2.99 2.98 1qytA16 LYS 28 HB2 0.00 -0.09 0.13 -0.04 1.87 1.87 1qytA16 LYS 28 HG2 0.00 0.05 0.07 -0.04 1.46 1.55 1qytA16 LYS 28 HD2 0.00 0.03 0.00 -0.04 1.69 1.69 1qytA16 LYS 28 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1qytA16 GLY 29 H 0.00 -0.15 -0.29 -0.55 8.43 7.45 1qytA16 GLY 29 HA2 0.00 0.27 0.76 -0.51 4.01 4.53 1qytA16 GLY 29 HA3 0.00 0.09 0.19 -0.51 4.01 3.79 1qytA16 ALA 30 H 0.00 0.03 -0.33 -0.55 8.40 7.55 1qytA16 ALA 30 HA 0.00 0.15 0.31 -0.75 4.34 4.04 1qytA16 ALA 30 HB3 0.00 0.07 0.06 -0.04 1.41 1.50 1qytA16 ILE 31 H 0.00 -0.00 -0.93 -0.55 8.25 6.77 1qytA16 ILE 31 HA 0.00 0.07 0.39 -0.75 4.18 3.88 1qytA16 ILE 31 HB 0.00 0.02 -0.14 -0.04 1.89 1.73 1qytA16 ILE 31 HG13 0.00 0.04 0.03 -0.04 1.21 1.24 1qytA16 ILE 31 HG23 0.00 -0.00 -0.04 -0.04 0.93 0.85 1qytA16 ILE 31 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 1qytA16 ILE 31 HG12 0.00 -0.04 -0.08 -0.04 1.49 1.34 1qytA16 ILE 32 H 0.00 0.80 -0.58 -0.55 8.25 7.92 1qytA16 ILE 32 HA 0.00 0.10 0.78 -0.75 4.18 4.31 1qytA16 ILE 32 HB 0.00 0.04 0.07 -0.04 1.89 1.96 1qytA16 ILE 32 HG13 0.00 -0.02 -0.08 -0.04 1.21 1.07 1qytA16 ILE 32 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.83 1qytA16 ILE 32 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 1qytA16 ILE 32 HG12 0.00 -0.14 -0.65 -0.04 1.49 0.66 1qytA16 GLY 33 H 0.00 0.23 0.00 -0.55 8.43 8.11 1qytA16 GLY 33 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 1qytA16 GLY 33 HA3 0.00 0.18 0.66 -0.51 4.01 4.34 1qytA16 LEU 34 H 0.00 0.19 -0.68 -0.55 8.37 7.33 1qytA16 LEU 34 HA 0.00 0.10 0.54 -0.75 4.35 4.24 1qytA16 LEU 34 HB3 0.00 0.32 0.11 -0.04 1.64 2.03 1qytA16 LEU 34 HG 0.00 -0.03 -0.02 -0.04 1.64 1.55 1qytA16 LEU 34 HD13 0.00 -0.05 -0.19 -0.04 0.93 0.65 1qytA16 LEU 34 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1qytA16 LEU 34 HB2 0.00 -0.03 0.05 -0.04 1.64 1.62 1qytA16 MET 35 H 0.00 0.13 -0.17 -0.55 8.47 7.88 1qytA16 MET 35 HA 0.00 0.17 0.32 -0.75 4.52 4.26 1qytA16 MET 35 HB3 0.00 0.01 0.03 -0.04 2.03 2.03 1qytA16 MET 35 HG3 0.00 0.05 -0.02 -0.04 2.56 2.54 1qytA16 MET 35 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1qytA16 MET 35 HB2 0.00 0.05 0.02 -0.04 2.15 2.18 1qytA16 MET 35 HG2 0.00 0.01 -0.10 -0.04 2.63 2.50