============================================================================= 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 ============================================================================= 1qcmA18 GLY 1 HA2 0.00 -0.02 0.17 -0.51 4.01 3.66 1qcmA18 GLY 1 HA3 0.00 -0.01 0.23 -0.51 4.01 3.71 1qcmA18 SER 2 H 0.00 0.26 0.19 -0.55 8.46 8.36 1qcmA18 SER 2 HA 0.00 0.13 0.49 -0.75 4.49 4.36 1qcmA18 SER 2 HB2 0.00 0.03 0.17 -0.04 3.95 4.11 1qcmA18 SER 2 HB3 0.00 0.13 -0.39 -0.04 3.93 3.63 1qcmA18 ASN 3 H 0.00 0.22 0.09 -0.55 8.53 8.30 1qcmA18 ASN 3 HA 0.00 0.26 0.94 -0.75 4.76 5.21 1qcmA18 ASN 3 HB2 0.00 0.04 0.06 -0.04 2.88 2.94 1qcmA18 ASN 3 HB3 0.00 -0.03 0.23 -0.04 2.79 2.95 1qcmA18 ASN 3 HD21 0.00 0.05 0.02 -0.04 7.03 7.06 1qcmA18 ASN 3 HD22 0.00 -0.01 0.05 -0.04 7.74 7.74 1qcmA18 LYS 4 H 0.00 0.23 -0.23 -0.55 8.42 7.87 1qcmA18 LYS 4 HA 0.00 0.10 0.46 -0.75 4.32 4.13 1qcmA18 LYS 4 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 1qcmA18 LYS 4 HB3 0.00 0.05 0.02 -0.04 1.79 1.81 1qcmA18 LYS 4 HG2 0.00 0.04 -0.07 -0.04 1.46 1.38 1qcmA18 LYS 4 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 1qcmA18 LYS 4 HD2 0.00 0.01 -0.00 -0.04 1.69 1.65 1qcmA18 LYS 4 HD3 0.00 0.04 -0.03 -0.04 1.68 1.65 1qcmA18 LYS 4 HE2 0.00 0.04 -0.01 -0.04 2.99 2.97 1qcmA18 LYS 4 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.93 1qcmA18 GLY 5 H 0.00 0.15 -0.13 -0.55 8.43 7.90 1qcmA18 GLY 5 HA2 0.00 0.09 0.31 -0.51 4.01 3.90 1qcmA18 GLY 5 HA3 0.00 0.08 0.26 -0.51 4.01 3.83 1qcmA18 ALA 6 H 0.00 0.09 -1.05 -0.55 8.40 6.89 1qcmA18 ALA 6 HA 0.00 0.10 0.59 -0.75 4.34 4.28 1qcmA18 ALA 6 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1qcmA18 ILE 7 H 0.00 0.36 0.18 -0.55 8.25 8.25 1qcmA18 ILE 7 HA 0.00 0.00 0.39 -0.75 4.18 3.82 1qcmA18 ILE 7 HB 0.00 0.07 0.18 -0.04 1.89 2.10 1qcmA18 ILE 7 HG12 0.00 0.01 0.06 -0.04 1.49 1.52 1qcmA18 ILE 7 HG13 0.00 0.06 0.10 -0.04 1.21 1.33 1qcmA18 ILE 7 HG23 0.00 -0.00 -0.04 -0.04 0.93 0.85 1qcmA18 ILE 7 HD13 0.00 -0.02 -0.00 -0.04 0.88 0.81 1qcmA18 ILE 8 H 0.00 0.32 -0.77 -0.55 8.25 7.24 1qcmA18 ILE 8 HA 0.00 0.02 0.37 -0.75 4.18 3.82 1qcmA18 ILE 8 HB 0.00 -0.03 0.00 -0.04 1.89 1.82 1qcmA18 ILE 8 HG12 0.00 0.04 -0.02 -0.04 1.49 1.47 1qcmA18 ILE 8 HG13 0.00 -0.04 0.02 -0.04 1.21 1.15 1qcmA18 ILE 8 HG23 0.00 -0.06 -0.01 -0.04 0.93 0.82 1qcmA18 ILE 8 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.79 1qcmA18 GLY 9 H 0.00 0.35 -0.17 -0.55 8.43 8.06 1qcmA18 GLY 9 HA2 0.00 0.06 0.42 -0.51 4.01 3.98 1qcmA18 GLY 9 HA3 0.00 -0.02 0.32 -0.51 4.01 3.80 1qcmA18 LEU 10 H 0.00 0.25 -0.16 -0.55 8.37 7.92 1qcmA18 LEU 10 HA 0.00 -0.03 0.31 -0.75 4.35 3.87 1qcmA18 LEU 10 HB2 0.00 -0.06 0.10 -0.04 1.64 1.64 1qcmA18 LEU 10 HB3 0.00 0.19 0.08 -0.04 1.64 1.87 1qcmA18 LEU 10 HG 0.00 0.01 -0.22 -0.04 1.64 1.39 1qcmA18 LEU 10 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 1qcmA18 LEU 10 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 1qcmA18 MET 11 H 0.00 0.23 -0.63 -0.55 8.47 7.52 1qcmA18 MET 11 HA 0.00 -0.04 0.15 -0.75 4.52 3.88 1qcmA18 MET 11 HB2 0.00 0.18 0.08 -0.04 2.15 2.36 1qcmA18 MET 11 HB3 0.00 -0.09 0.07 -0.04 2.03 1.96 1qcmA18 MET 11 HG2 0.00 -0.05 0.02 -0.04 2.63 2.56 1qcmA18 MET 11 HG3 0.00 0.08 0.13 -0.04 2.56 2.73 1qcmA18 MET 11 HE3 0.00 -0.02 -0.02 -0.04 2.10 2.03