============================================================================= 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 ============================================================================= 1qcmA14 GLY 1 HA2 0.00 -0.03 0.16 -0.51 4.01 3.63 1qcmA14 GLY 1 HA3 0.00 -0.05 0.18 -0.51 4.01 3.64 1qcmA14 SER 2 H 0.00 0.22 0.16 -0.55 8.46 8.29 1qcmA14 SER 2 HA 0.00 0.09 0.43 -0.75 4.49 4.26 1qcmA14 SER 2 HB2 0.00 -0.22 0.04 -0.04 3.95 3.73 1qcmA14 SER 2 HB3 0.00 0.21 0.17 -0.04 3.93 4.27 1qcmA14 ASN 3 H 0.00 0.22 0.07 -0.55 8.53 8.28 1qcmA14 ASN 3 HA 0.00 0.22 0.87 -0.75 4.76 5.10 1qcmA14 ASN 3 HB2 0.00 0.00 0.21 -0.04 2.88 3.05 1qcmA14 ASN 3 HB3 0.00 0.05 0.14 -0.04 2.79 2.94 1qcmA14 ASN 3 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1qcmA14 ASN 3 HD22 0.00 0.06 -0.07 -0.04 7.74 7.69 1qcmA14 LYS 4 H 0.00 0.22 -0.05 -0.55 8.42 8.03 1qcmA14 LYS 4 HA 0.00 0.12 0.49 -0.75 4.32 4.18 1qcmA14 LYS 4 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 1qcmA14 LYS 4 HB3 0.00 0.05 0.01 -0.04 1.79 1.81 1qcmA14 LYS 4 HG2 0.00 0.05 -0.03 -0.04 1.46 1.44 1qcmA14 LYS 4 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 1qcmA14 LYS 4 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1qcmA14 LYS 4 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1qcmA14 LYS 4 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1qcmA14 LYS 4 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1qcmA14 GLY 5 H 0.00 0.13 -0.11 -0.55 8.43 7.90 1qcmA14 GLY 5 HA2 0.00 0.10 0.32 -0.51 4.01 3.91 1qcmA14 GLY 5 HA3 0.00 0.08 0.26 -0.51 4.01 3.84 1qcmA14 ALA 6 H 0.00 0.07 -0.94 -0.55 8.40 6.99 1qcmA14 ALA 6 HA 0.00 0.04 0.46 -0.75 4.34 4.09 1qcmA14 ALA 6 HB3 0.00 0.02 0.12 -0.04 1.41 1.50 1qcmA14 ILE 7 H 0.00 0.31 0.04 -0.55 8.25 8.05 1qcmA14 ILE 7 HA 0.00 -0.02 0.35 -0.75 4.18 3.76 1qcmA14 ILE 7 HB 0.00 0.13 0.09 -0.04 1.89 2.07 1qcmA14 ILE 7 HG12 0.00 0.05 0.22 -0.04 1.49 1.72 1qcmA14 ILE 7 HG13 0.00 -0.04 0.08 -0.04 1.21 1.21 1qcmA14 ILE 7 HG23 0.00 -0.01 0.03 -0.04 0.93 0.91 1qcmA14 ILE 7 HD13 0.00 -0.01 0.02 -0.04 0.88 0.86 1qcmA14 ILE 8 H 0.00 0.21 -0.96 -0.55 8.25 6.95 1qcmA14 ILE 8 HA 0.00 0.01 0.38 -0.75 4.18 3.82 1qcmA14 ILE 8 HB 0.00 -0.07 0.08 -0.04 1.89 1.86 1qcmA14 ILE 8 HG12 0.00 -0.03 0.02 -0.04 1.49 1.44 1qcmA14 ILE 8 HG13 0.00 -0.06 0.00 -0.04 1.21 1.12 1qcmA14 ILE 8 HG23 0.00 -0.08 0.01 -0.04 0.93 0.82 1qcmA14 ILE 8 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 1qcmA14 GLY 9 H 0.00 0.30 -0.05 -0.55 8.43 8.14 1qcmA14 GLY 9 HA2 0.00 0.07 0.52 -0.51 4.01 4.09 1qcmA14 GLY 9 HA3 0.00 -0.07 0.34 -0.51 4.01 3.77 1qcmA14 LEU 10 H 0.00 0.24 0.06 -0.55 8.37 8.12 1qcmA14 LEU 10 HA 0.00 -0.03 0.33 -0.75 4.35 3.90 1qcmA14 LEU 10 HB2 0.00 -0.08 0.08 -0.04 1.64 1.60 1qcmA14 LEU 10 HB3 0.00 -0.07 0.06 -0.04 1.64 1.58 1qcmA14 LEU 10 HG 0.00 0.23 -0.26 -0.04 1.64 1.56 1qcmA14 LEU 10 HD13 0.00 -0.03 -0.00 -0.04 0.93 0.86 1qcmA14 LEU 10 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.76 1qcmA14 MET 11 H 0.00 0.13 -0.30 -0.55 8.47 7.76 1qcmA14 MET 11 HA 0.00 -0.02 0.18 -0.75 4.52 3.92 1qcmA14 MET 11 HB2 0.00 0.27 -0.48 -0.04 2.15 1.90 1qcmA14 MET 11 HB3 0.00 -0.10 0.04 -0.04 2.03 1.94 1qcmA14 MET 11 HG2 0.00 -0.09 0.06 -0.04 2.63 2.56 1qcmA14 MET 11 HG3 0.00 0.10 0.11 -0.04 2.56 2.73 1qcmA14 MET 11 HE3 0.00 -0.03 0.02 -0.04 2.10 2.05