============================================================================= 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 ============================================================================= 1qcmA9 GLY 1 HA2 0.00 -0.10 0.21 -0.51 4.01 3.62 1qcmA9 GLY 1 HA3 0.00 -0.00 0.15 -0.51 4.01 3.64 1qcmA9 SER 2 H 0.00 0.06 0.09 -0.55 8.46 8.06 1qcmA9 SER 2 HA 0.00 0.01 0.38 -0.75 4.49 4.12 1qcmA9 SER 2 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 1qcmA9 SER 2 HB3 0.00 -0.03 0.12 -0.04 3.93 3.98 1qcmA9 ASN 3 H 0.00 0.12 0.12 -0.55 8.53 8.22 1qcmA9 ASN 3 HA 0.00 0.14 0.70 -0.75 4.76 4.85 1qcmA9 ASN 3 HB2 0.00 0.16 -0.01 -0.04 2.88 2.99 1qcmA9 ASN 3 HB3 0.00 -0.11 0.25 -0.04 2.79 2.89 1qcmA9 ASN 3 HD21 0.00 0.35 -0.31 -0.04 7.03 7.02 1qcmA9 ASN 3 HD22 0.00 -0.08 -0.04 -0.04 7.74 7.58 1qcmA9 LYS 4 H 0.00 0.21 0.04 -0.55 8.42 8.12 1qcmA9 LYS 4 HA 0.00 0.13 0.53 -0.75 4.32 4.23 1qcmA9 LYS 4 HB2 0.00 0.00 0.16 -0.04 1.87 1.99 1qcmA9 LYS 4 HB3 0.00 0.07 -0.02 -0.04 1.79 1.81 1qcmA9 LYS 4 HG2 0.00 0.05 0.02 -0.04 1.46 1.48 1qcmA9 LYS 4 HG3 0.00 0.00 0.08 -0.04 1.46 1.50 1qcmA9 LYS 4 HD2 0.00 -0.04 0.04 -0.04 1.69 1.65 1qcmA9 LYS 4 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 1qcmA9 LYS 4 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1qcmA9 LYS 4 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 1qcmA9 GLY 5 H 0.00 0.13 -0.07 -0.55 8.43 7.94 1qcmA9 GLY 5 HA2 0.00 0.09 0.32 -0.51 4.01 3.90 1qcmA9 GLY 5 HA3 0.00 0.08 0.25 -0.51 4.01 3.84 1qcmA9 ALA 6 H 0.00 0.05 -1.05 -0.55 8.40 6.85 1qcmA9 ALA 6 HA 0.00 0.09 0.47 -0.75 4.34 4.15 1qcmA9 ALA 6 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1qcmA9 ILE 7 H 0.00 0.33 0.10 -0.55 8.25 8.13 1qcmA9 ILE 7 HA 0.00 0.02 0.48 -0.75 4.18 3.92 1qcmA9 ILE 7 HB 0.00 0.09 0.13 -0.04 1.89 2.07 1qcmA9 ILE 7 HG12 0.00 0.08 0.19 -0.04 1.49 1.72 1qcmA9 ILE 7 HG13 0.00 -0.04 0.07 -0.04 1.21 1.21 1qcmA9 ILE 7 HG23 0.00 -0.01 0.04 -0.04 0.93 0.92 1qcmA9 ILE 7 HD13 0.00 0.00 0.03 -0.04 0.88 0.87 1qcmA9 ILE 8 H 0.00 0.33 -0.70 -0.55 8.25 7.33 1qcmA9 ILE 8 HA 0.00 0.02 0.34 -0.75 4.18 3.79 1qcmA9 ILE 8 HB 0.00 -0.04 0.07 -0.04 1.89 1.88 1qcmA9 ILE 8 HG12 0.00 -0.01 0.04 -0.04 1.49 1.48 1qcmA9 ILE 8 HG13 0.00 0.00 0.07 -0.04 1.21 1.24 1qcmA9 ILE 8 HG23 0.00 0.00 -0.10 -0.04 0.93 0.79 1qcmA9 ILE 8 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 1qcmA9 GLY 9 H 0.00 0.34 -0.65 -0.55 8.43 7.57 1qcmA9 GLY 9 HA2 0.00 0.17 0.87 -0.51 4.01 4.54 1qcmA9 GLY 9 HA3 0.00 0.00 0.27 -0.51 4.01 3.77 1qcmA9 LEU 10 H 0.00 0.28 0.12 -0.55 8.37 8.23 1qcmA9 LEU 10 HA 0.00 0.04 0.41 -0.75 4.35 4.04 1qcmA9 LEU 10 HB2 0.00 -0.00 0.10 -0.04 1.64 1.70 1qcmA9 LEU 10 HB3 0.00 -0.01 0.07 -0.04 1.64 1.66 1qcmA9 LEU 10 HG 0.00 0.30 0.11 -0.04 1.64 2.02 1qcmA9 LEU 10 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 1qcmA9 LEU 10 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1qcmA9 MET 11 H 0.00 0.33 -0.37 -0.55 8.47 7.88 1qcmA9 MET 11 HA 0.00 -0.02 0.11 -0.75 4.52 3.85 1qcmA9 MET 11 HB2 0.00 0.10 -0.13 -0.04 2.15 2.09 1qcmA9 MET 11 HB3 0.00 -0.02 -0.02 -0.04 2.03 1.95 1qcmA9 MET 11 HG2 0.00 -0.04 0.01 -0.04 2.63 2.55 1qcmA9 MET 11 HG3 0.00 -0.01 -0.02 -0.04 2.56 2.49 1qcmA9 MET 11 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05