============================================================================= 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 ============================================================================= 1qcmA3 GLY 1 HA2 0.00 -0.05 0.12 -0.51 4.01 3.57 1qcmA3 GLY 1 HA3 0.00 0.02 0.19 -0.51 4.01 3.71 1qcmA3 SER 2 H 0.00 0.18 -0.03 -0.55 8.46 8.06 1qcmA3 SER 2 HA 0.00 0.02 0.44 -0.75 4.49 4.20 1qcmA3 SER 2 HB2 0.00 0.19 -0.27 -0.04 3.95 3.83 1qcmA3 SER 2 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 1qcmA3 ASN 3 H 0.00 0.13 0.05 -0.55 8.53 8.16 1qcmA3 ASN 3 HA 0.00 0.12 0.46 -0.75 4.76 4.58 1qcmA3 ASN 3 HB2 0.00 0.03 -0.36 -0.04 2.88 2.51 1qcmA3 ASN 3 HB3 0.00 -0.06 0.21 -0.04 2.79 2.90 1qcmA3 ASN 3 HD21 0.00 -0.02 0.04 -0.04 7.03 7.01 1qcmA3 ASN 3 HD22 0.00 0.04 0.04 -0.04 7.74 7.77 1qcmA3 LYS 4 H 0.00 0.21 0.13 -0.55 8.42 8.21 1qcmA3 LYS 4 HA 0.00 0.12 0.48 -0.75 4.32 4.16 1qcmA3 LYS 4 HB2 0.00 0.04 0.13 -0.04 1.87 2.00 1qcmA3 LYS 4 HB3 0.00 0.00 0.11 -0.04 1.79 1.86 1qcmA3 LYS 4 HG2 0.00 -0.02 -0.11 -0.04 1.46 1.29 1qcmA3 LYS 4 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 1qcmA3 LYS 4 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1qcmA3 LYS 4 HD3 0.00 0.01 -0.08 -0.04 1.68 1.57 1qcmA3 LYS 4 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 1qcmA3 LYS 4 HE3 0.00 0.01 -0.04 -0.04 2.99 2.91 1qcmA3 GLY 5 H 0.00 0.11 -0.09 -0.55 8.43 7.91 1qcmA3 GLY 5 HA2 0.00 0.09 0.31 -0.51 4.01 3.90 1qcmA3 GLY 5 HA3 0.00 0.07 0.26 -0.51 4.01 3.83 1qcmA3 ALA 6 H 0.00 0.09 -1.03 -0.55 8.40 6.91 1qcmA3 ALA 6 HA 0.00 0.09 0.55 -0.75 4.34 4.23 1qcmA3 ALA 6 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1qcmA3 ILE 7 H 0.00 0.35 0.16 -0.55 8.25 8.21 1qcmA3 ILE 7 HA 0.00 0.01 0.39 -0.75 4.18 3.82 1qcmA3 ILE 7 HB 0.00 0.08 0.11 -0.04 1.89 2.04 1qcmA3 ILE 7 HG12 0.00 0.10 0.16 -0.04 1.49 1.71 1qcmA3 ILE 7 HG13 0.00 -0.02 0.04 -0.04 1.21 1.18 1qcmA3 ILE 7 HG23 0.00 -0.00 0.01 -0.04 0.93 0.90 1qcmA3 ILE 7 HD13 0.00 -0.00 0.01 -0.04 0.88 0.84 1qcmA3 ILE 8 H 0.00 0.27 -0.82 -0.55 8.25 7.15 1qcmA3 ILE 8 HA 0.00 0.02 0.35 -0.75 4.18 3.79 1qcmA3 ILE 8 HB 0.00 -0.04 0.02 -0.04 1.89 1.83 1qcmA3 ILE 8 HG12 0.00 0.01 -0.04 -0.04 1.49 1.42 1qcmA3 ILE 8 HG13 0.00 -0.01 0.04 -0.04 1.21 1.20 1qcmA3 ILE 8 HG23 0.00 -0.06 -0.00 -0.04 0.93 0.83 1qcmA3 ILE 8 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 1qcmA3 GLY 9 H 0.00 0.36 -0.16 -0.55 8.43 8.09 1qcmA3 GLY 9 HA2 0.00 0.07 0.52 -0.51 4.01 4.09 1qcmA3 GLY 9 HA3 0.00 -0.02 0.31 -0.51 4.01 3.79 1qcmA3 LEU 10 H 0.00 0.33 -0.01 -0.55 8.37 8.14 1qcmA3 LEU 10 HA 0.00 -0.01 0.33 -0.75 4.35 3.91 1qcmA3 LEU 10 HB2 0.00 -0.05 0.08 -0.04 1.64 1.63 1qcmA3 LEU 10 HB3 0.00 0.02 0.12 -0.04 1.64 1.74 1qcmA3 LEU 10 HG 0.00 0.08 -0.18 -0.04 1.64 1.50 1qcmA3 LEU 10 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.86 1qcmA3 LEU 10 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1qcmA3 MET 11 H 0.00 0.36 -0.40 -0.55 8.47 7.89 1qcmA3 MET 11 HA 0.00 -0.04 0.14 -0.75 4.52 3.86 1qcmA3 MET 11 HB2 0.00 0.20 0.02 -0.04 2.15 2.33 1qcmA3 MET 11 HB3 0.00 -0.06 0.05 -0.04 2.03 1.98 1qcmA3 MET 11 HG2 0.00 -0.00 0.03 -0.04 2.63 2.62 1qcmA3 MET 11 HG3 0.00 -0.05 0.01 -0.04 2.56 2.47 1qcmA3 MET 11 HE3 0.00 -0.02 -0.01 -0.04 2.10 2.03