============================================================================= 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 ============================================================================= 1qcmA4 GLY 1 HA2 0.00 -0.16 0.19 -0.51 4.01 3.53 1qcmA4 GLY 1 HA3 0.00 0.03 0.12 -0.51 4.01 3.65 1qcmA4 SER 2 H 0.00 0.02 0.06 -0.55 8.46 7.99 1qcmA4 SER 2 HA 0.00 -0.05 0.39 -0.75 4.49 4.07 1qcmA4 SER 2 HB2 0.00 -0.06 -0.31 -0.04 3.95 3.54 1qcmA4 SER 2 HB3 0.00 0.25 0.48 -0.04 3.93 4.62 1qcmA4 ASN 3 H 0.00 0.03 0.13 -0.55 8.53 8.14 1qcmA4 ASN 3 HA 0.00 -0.04 0.32 -0.75 4.76 4.29 1qcmA4 ASN 3 HB2 0.00 0.05 -0.46 -0.04 2.88 2.42 1qcmA4 ASN 3 HB3 0.00 0.09 0.38 -0.04 2.79 3.23 1qcmA4 ASN 3 HD21 0.00 0.07 0.01 -0.04 7.03 7.07 1qcmA4 ASN 3 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 1qcmA4 LYS 4 H 0.00 0.00 -0.03 -0.55 8.42 7.84 1qcmA4 LYS 4 HA 0.00 0.26 0.46 -0.75 4.32 4.28 1qcmA4 LYS 4 HB2 0.00 0.12 0.00 -0.04 1.87 1.95 1qcmA4 LYS 4 HB3 0.00 -0.09 0.09 -0.04 1.79 1.74 1qcmA4 LYS 4 HG2 0.00 -0.04 -0.15 -0.04 1.46 1.24 1qcmA4 LYS 4 HG3 0.00 0.05 0.01 -0.04 1.46 1.48 1qcmA4 LYS 4 HD2 0.00 0.23 -0.01 -0.04 1.69 1.86 1qcmA4 LYS 4 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.56 1qcmA4 LYS 4 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.89 1qcmA4 LYS 4 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1qcmA4 GLY 5 H 0.00 0.08 0.03 -0.55 8.43 7.99 1qcmA4 GLY 5 HA2 0.00 0.12 0.33 -0.51 4.01 3.95 1qcmA4 GLY 5 HA3 0.00 0.06 0.28 -0.51 4.01 3.84 1qcmA4 ALA 6 H 0.00 -0.06 -1.10 -0.55 8.40 6.70 1qcmA4 ALA 6 HA 0.00 0.08 0.45 -0.75 4.34 4.11 1qcmA4 ALA 6 HB3 0.00 0.02 -0.00 -0.04 1.41 1.38 1qcmA4 ILE 7 H 0.00 0.39 -0.04 -0.55 8.25 8.04 1qcmA4 ILE 7 HA 0.00 0.01 0.39 -0.75 4.18 3.82 1qcmA4 ILE 7 HB 0.00 0.10 0.09 -0.04 1.89 2.04 1qcmA4 ILE 7 HG12 0.00 -0.04 0.08 -0.04 1.49 1.48 1qcmA4 ILE 7 HG13 0.00 0.26 0.28 -0.04 1.21 1.70 1qcmA4 ILE 7 HG23 0.00 -0.01 0.01 -0.04 0.93 0.88 1qcmA4 ILE 7 HD13 0.00 -0.02 0.00 -0.04 0.88 0.83 1qcmA4 ILE 8 H 0.00 0.22 -0.83 -0.55 8.25 7.09 1qcmA4 ILE 8 HA 0.00 0.03 0.34 -0.75 4.18 3.79 1qcmA4 ILE 8 HB 0.00 0.25 0.08 -0.04 1.89 2.18 1qcmA4 ILE 8 HG12 0.00 0.11 0.00 -0.04 1.49 1.57 1qcmA4 ILE 8 HG13 0.00 -0.07 0.01 -0.04 1.21 1.10 1qcmA4 ILE 8 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 1qcmA4 ILE 8 HD13 0.00 0.00 -0.08 -0.04 0.88 0.76 1qcmA4 GLY 9 H 0.00 0.40 -0.24 -0.55 8.43 8.04 1qcmA4 GLY 9 HA2 0.00 0.04 0.41 -0.51 4.01 3.95 1qcmA4 GLY 9 HA3 0.00 -0.00 0.31 -0.51 4.01 3.81 1qcmA4 LEU 10 H 0.00 0.23 -0.16 -0.55 8.37 7.89 1qcmA4 LEU 10 HA 0.00 0.00 0.37 -0.75 4.35 3.97 1qcmA4 LEU 10 HB2 0.00 -0.06 0.09 -0.04 1.64 1.64 1qcmA4 LEU 10 HB3 0.00 0.13 0.12 -0.04 1.64 1.84 1qcmA4 LEU 10 HG 0.00 0.03 -0.25 -0.04 1.64 1.39 1qcmA4 LEU 10 HD13 0.00 -0.01 0.07 -0.04 0.93 0.95 1qcmA4 LEU 10 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 1qcmA4 MET 11 H 0.00 0.39 -0.42 -0.55 8.47 7.88 1qcmA4 MET 11 HA 0.00 0.03 0.30 -0.75 4.52 4.10 1qcmA4 MET 11 HB2 0.00 -0.02 0.02 -0.04 2.15 2.11 1qcmA4 MET 11 HB3 0.00 0.08 0.09 -0.04 2.03 2.16 1qcmA4 MET 11 HG2 0.00 -0.06 0.01 -0.04 2.63 2.54 1qcmA4 MET 11 HG3 0.00 0.00 0.04 -0.04 2.56 2.56 1qcmA4 MET 11 HE3 0.00 -0.01 0.02 -0.04 2.10 2.07