============================================================================= 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 ============================================================================= 1qytA12 GLY 25 HA2 0.00 0.03 0.18 -0.51 4.01 3.71 1qytA12 GLY 25 HA3 0.00 0.00 0.14 -0.51 4.01 3.64 1qytA12 SER 26 H 0.00 0.10 0.09 -0.55 8.46 8.10 1qytA12 SER 26 HA 0.00 0.15 0.51 -0.75 4.49 4.40 1qytA12 SER 26 HB3 0.00 -0.05 0.15 -0.04 3.93 3.99 1qytA12 SER 26 HB2 0.00 0.00 0.21 -0.04 3.95 4.12 1qytA12 ASN 27 H 0.00 0.06 0.15 -0.55 8.53 8.19 1qytA12 ASN 27 HA 0.00 0.23 0.72 -0.75 4.76 4.95 1qytA12 ASN 27 HB3 0.00 0.14 0.06 -0.04 2.79 2.95 1qytA12 ASN 27 HD21 0.00 0.02 -0.06 -0.04 7.03 6.95 1qytA12 ASN 27 HD22 0.00 0.07 -0.08 -0.04 7.74 7.68 1qytA12 ASN 27 HB2 0.00 -0.01 0.17 -0.04 2.88 3.00 1qytA12 LYS 28 H 0.00 0.16 0.09 -0.55 8.42 8.12 1qytA12 LYS 28 HA 0.00 0.15 0.51 -0.75 4.32 4.23 1qytA12 LYS 28 HB3 0.00 0.09 0.03 -0.04 1.79 1.87 1qytA12 LYS 28 HG3 0.00 -0.04 0.05 -0.04 1.46 1.44 1qytA12 LYS 28 HD3 0.00 0.02 0.04 -0.04 1.68 1.69 1qytA12 LYS 28 HE3 0.00 0.04 0.03 -0.04 2.99 3.02 1qytA12 LYS 28 HB2 0.00 -0.03 0.15 -0.04 1.87 1.95 1qytA12 LYS 28 HG2 0.00 0.04 0.11 -0.04 1.46 1.57 1qytA12 LYS 28 HD2 0.00 0.03 0.04 -0.04 1.69 1.71 1qytA12 LYS 28 HE2 0.00 -0.05 0.04 -0.04 2.99 2.94 1qytA12 GLY 29 H 0.00 -0.05 -0.44 -0.55 8.43 7.39 1qytA12 GLY 29 HA2 0.00 0.23 0.82 -0.51 4.01 4.55 1qytA12 GLY 29 HA3 0.00 0.10 0.20 -0.51 4.01 3.80 1qytA12 ALA 30 H 0.00 -0.07 -0.20 -0.55 8.40 7.58 1qytA12 ALA 30 HA 0.00 0.17 0.44 -0.75 4.34 4.19 1qytA12 ALA 30 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1qytA12 ILE 31 H 0.00 0.18 -0.43 -0.55 8.25 7.45 1qytA12 ILE 31 HA 0.00 0.04 0.36 -0.75 4.18 3.83 1qytA12 ILE 31 HB 0.00 0.06 -0.04 -0.04 1.89 1.87 1qytA12 ILE 31 HG13 0.00 0.07 0.03 -0.04 1.21 1.26 1qytA12 ILE 31 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.80 1qytA12 ILE 31 HD13 0.00 -0.00 0.01 -0.04 0.88 0.85 1qytA12 ILE 31 HG12 0.00 -0.01 0.03 -0.04 1.49 1.46 1qytA12 ILE 32 H 0.00 0.47 -0.84 -0.55 8.25 7.33 1qytA12 ILE 32 HA 0.00 0.08 0.87 -0.75 4.18 4.38 1qytA12 ILE 32 HB 0.00 0.02 -0.08 -0.04 1.89 1.79 1qytA12 ILE 32 HG13 0.00 -0.05 -0.09 -0.04 1.21 1.03 1qytA12 ILE 32 HG23 0.00 -0.00 0.02 -0.04 0.93 0.90 1qytA12 ILE 32 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.82 1qytA12 ILE 32 HG12 0.00 0.01 -0.13 -0.04 1.49 1.33 1qytA12 GLY 33 H 0.00 0.13 0.01 -0.55 8.43 8.03 1qytA12 GLY 33 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 1qytA12 GLY 33 HA3 0.00 0.21 0.68 -0.51 4.01 4.39 1qytA12 LEU 34 H 0.00 0.24 -0.66 -0.55 8.37 7.41 1qytA12 LEU 34 HA 0.00 0.12 0.53 -0.75 4.35 4.24 1qytA12 LEU 34 HB3 0.00 0.30 0.12 -0.04 1.64 2.01 1qytA12 LEU 34 HG 0.00 -0.04 -0.03 -0.04 1.64 1.53 1qytA12 LEU 34 HD13 0.00 -0.05 -0.16 -0.04 0.93 0.68 1qytA12 LEU 34 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 1qytA12 LEU 34 HB2 0.00 -0.03 0.06 -0.04 1.64 1.64 1qytA12 MET 35 H 0.00 0.13 -0.16 -0.55 8.47 7.89 1qytA12 MET 35 HA 0.00 0.17 0.32 -0.75 4.52 4.26 1qytA12 MET 35 HB3 0.00 0.01 0.04 -0.04 2.03 2.04 1qytA12 MET 35 HG3 0.00 0.04 -0.01 -0.04 2.56 2.55 1qytA12 MET 35 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.03 1qytA12 MET 35 HB2 0.00 0.07 0.05 -0.04 2.15 2.23 1qytA12 MET 35 HG2 0.00 0.00 -0.09 -0.04 2.63 2.50