============================================================================= 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 ============================================================================= 1qytA1 GLY 25 HA2 0.00 -0.03 0.18 -0.51 4.01 3.65 1qytA1 GLY 25 HA3 0.00 0.00 0.18 -0.51 4.01 3.69 1qytA1 SER 26 H 0.00 0.15 0.04 -0.55 8.46 8.10 1qytA1 SER 26 HA 0.00 0.19 0.60 -0.75 4.49 4.53 1qytA1 SER 26 HB3 0.00 -0.03 0.29 -0.04 3.93 4.15 1qytA1 SER 26 HB2 0.00 0.00 0.19 -0.04 3.95 4.10 1qytA1 ASN 27 H 0.00 0.60 -0.58 -0.55 8.53 8.00 1qytA1 ASN 27 HA 0.00 0.04 0.34 -0.75 4.76 4.39 1qytA1 ASN 27 HB3 0.00 -0.07 0.07 -0.04 2.79 2.75 1qytA1 ASN 27 HD21 0.00 0.22 -0.01 -0.04 7.03 7.20 1qytA1 ASN 27 HD22 0.00 -0.04 -0.11 -0.04 7.74 7.55 1qytA1 ASN 27 HB2 0.00 0.15 0.41 -0.04 2.88 3.40 1qytA1 LYS 28 H 0.00 0.52 -0.69 -0.55 8.42 7.69 1qytA1 LYS 28 HA 0.00 -0.01 0.30 -0.75 4.32 3.86 1qytA1 LYS 28 HB3 0.00 0.02 0.03 -0.04 1.79 1.81 1qytA1 LYS 28 HG3 0.00 0.03 0.09 -0.04 1.46 1.53 1qytA1 LYS 28 HD3 0.00 -0.22 -0.03 -0.04 1.68 1.39 1qytA1 LYS 28 HE3 0.00 0.03 0.03 -0.04 2.99 3.01 1qytA1 LYS 28 HB2 0.00 -0.02 -0.04 -0.04 1.87 1.78 1qytA1 LYS 28 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 1qytA1 LYS 28 HD2 0.00 0.09 0.12 -0.04 1.69 1.86 1qytA1 LYS 28 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1qytA1 GLY 29 H 0.00 0.12 0.12 -0.55 8.43 8.12 1qytA1 GLY 29 HA2 0.00 0.07 0.45 -0.51 4.01 4.02 1qytA1 GLY 29 HA3 0.00 0.10 0.57 -0.51 4.01 4.17 1qytA1 ALA 30 H 0.00 0.52 -0.67 -0.55 8.40 7.71 1qytA1 ALA 30 HA 0.00 0.13 0.69 -0.75 4.34 4.41 1qytA1 ALA 30 HB3 0.00 -0.00 0.07 -0.04 1.41 1.43 1qytA1 ILE 31 H 0.00 0.89 0.18 -0.55 8.25 8.76 1qytA1 ILE 31 HA 0.00 0.09 0.44 -0.75 4.18 3.96 1qytA1 ILE 31 HB 0.00 -0.02 0.01 -0.04 1.89 1.84 1qytA1 ILE 31 HG13 0.00 -0.00 0.04 -0.04 1.21 1.21 1qytA1 ILE 31 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.82 1qytA1 ILE 31 HD13 0.00 0.00 0.04 -0.04 0.88 0.88 1qytA1 ILE 31 HG12 0.00 0.00 -0.00 -0.04 1.49 1.45 1qytA1 ILE 32 H 0.00 0.16 -0.93 -0.55 8.25 6.93 1qytA1 ILE 32 HA 0.00 0.13 0.67 -0.75 4.18 4.22 1qytA1 ILE 32 HB 0.00 -0.20 -0.06 -0.04 1.89 1.59 1qytA1 ILE 32 HG13 0.00 -0.02 -0.13 -0.04 1.21 1.02 1qytA1 ILE 32 HG23 0.00 0.00 -0.12 -0.04 0.93 0.77 1qytA1 ILE 32 HD13 0.00 -0.00 0.04 -0.04 0.88 0.87 1qytA1 ILE 32 HG12 0.00 0.13 -0.66 -0.04 1.49 0.92 1qytA1 GLY 33 H 0.00 0.15 -0.03 -0.55 8.43 8.00 1qytA1 GLY 33 HA2 0.00 0.02 0.33 -0.51 4.01 3.84 1qytA1 GLY 33 HA3 0.00 0.21 0.72 -0.51 4.01 4.43 1qytA1 LEU 34 H 0.00 0.16 -0.65 -0.55 8.37 7.33 1qytA1 LEU 34 HA 0.00 0.13 0.59 -0.75 4.35 4.31 1qytA1 LEU 34 HB3 0.00 0.29 0.16 -0.04 1.64 2.04 1qytA1 LEU 34 HG 0.00 -0.04 -0.00 -0.04 1.64 1.56 1qytA1 LEU 34 HD13 0.00 -0.06 -0.15 -0.04 0.93 0.69 1qytA1 LEU 34 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1qytA1 LEU 34 HB2 0.00 0.02 0.11 -0.04 1.64 1.73 1qytA1 MET 35 H 0.00 0.09 -0.16 -0.55 8.47 7.85 1qytA1 MET 35 HA 0.00 0.18 0.31 -0.75 4.52 4.25 1qytA1 MET 35 HB3 0.00 0.02 0.03 -0.04 2.03 2.03 1qytA1 MET 35 HG3 0.00 0.05 -0.02 -0.04 2.56 2.56 1qytA1 MET 35 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.03 1qytA1 MET 35 HB2 0.00 0.03 0.01 -0.04 2.15 2.14 1qytA1 MET 35 HG2 0.00 0.01 -0.09 -0.04 2.63 2.51