============================================================================= 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 ============================================================================= 1qcmA11 GLY 1 HA2 0.00 -0.01 0.14 -0.51 4.01 3.63 1qcmA11 GLY 1 HA3 0.00 -0.03 0.19 -0.51 4.01 3.67 1qcmA11 SER 2 H 0.00 0.23 0.14 -0.55 8.46 8.28 1qcmA11 SER 2 HA 0.00 0.21 0.92 -0.75 4.49 4.86 1qcmA11 SER 2 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 1qcmA11 SER 2 HB3 0.00 -0.17 0.13 -0.04 3.93 3.85 1qcmA11 ASN 3 H 0.00 0.14 0.08 -0.55 8.53 8.20 1qcmA11 ASN 3 HA 0.00 0.11 0.50 -0.75 4.76 4.62 1qcmA11 ASN 3 HB2 0.00 -0.06 0.17 -0.04 2.88 2.96 1qcmA11 ASN 3 HB3 0.00 0.22 -0.15 -0.04 2.79 2.82 1qcmA11 ASN 3 HD21 0.00 -0.06 0.07 -0.04 7.03 7.00 1qcmA11 ASN 3 HD22 0.00 0.05 -0.02 -0.04 7.74 7.73 1qcmA11 LYS 4 H 0.00 0.19 0.13 -0.55 8.42 8.19 1qcmA11 LYS 4 HA 0.00 0.14 0.53 -0.75 4.32 4.24 1qcmA11 LYS 4 HB2 0.00 0.03 0.16 -0.04 1.87 2.02 1qcmA11 LYS 4 HB3 0.00 -0.01 0.13 -0.04 1.79 1.87 1qcmA11 LYS 4 HG2 0.00 0.03 -0.13 -0.04 1.46 1.31 1qcmA11 LYS 4 HG3 0.00 0.01 0.07 -0.04 1.46 1.50 1qcmA11 LYS 4 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 1qcmA11 LYS 4 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 1qcmA11 LYS 4 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1qcmA11 LYS 4 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 1qcmA11 GLY 5 H 0.00 0.13 -0.01 -0.55 8.43 8.00 1qcmA11 GLY 5 HA2 0.00 0.09 0.31 -0.51 4.01 3.90 1qcmA11 GLY 5 HA3 0.00 0.09 0.27 -0.51 4.01 3.86 1qcmA11 ALA 6 H 0.00 0.00 -1.08 -0.55 8.40 6.78 1qcmA11 ALA 6 HA 0.00 0.06 0.43 -0.75 4.34 4.07 1qcmA11 ALA 6 HB3 0.00 0.01 0.09 -0.04 1.41 1.46 1qcmA11 ILE 7 H 0.00 0.33 0.12 -0.55 8.25 8.15 1qcmA11 ILE 7 HA 0.00 0.01 0.37 -0.75 4.18 3.80 1qcmA11 ILE 7 HB 0.00 0.08 0.12 -0.04 1.89 2.05 1qcmA11 ILE 7 HG12 0.00 0.09 0.23 -0.04 1.49 1.77 1qcmA11 ILE 7 HG13 0.00 -0.04 0.08 -0.04 1.21 1.21 1qcmA11 ILE 7 HG23 0.00 -0.01 0.02 -0.04 0.93 0.90 1qcmA11 ILE 7 HD13 0.00 -0.00 0.04 -0.04 0.88 0.88 1qcmA11 ILE 8 H 0.00 0.23 -0.97 -0.55 8.25 6.96 1qcmA11 ILE 8 HA 0.00 0.05 0.56 -0.75 4.18 4.03 1qcmA11 ILE 8 HB 0.00 0.18 0.10 -0.04 1.89 2.12 1qcmA11 ILE 8 HG12 0.00 0.18 -0.10 -0.04 1.49 1.54 1qcmA11 ILE 8 HG13 0.00 -0.07 -0.06 -0.04 1.21 1.04 1qcmA11 ILE 8 HG23 0.00 -0.02 0.01 -0.04 0.93 0.88 1qcmA11 ILE 8 HD13 0.00 -0.00 -0.12 -0.04 0.88 0.72 1qcmA11 GLY 9 H 0.00 0.41 0.15 -0.55 8.43 8.45 1qcmA11 GLY 9 HA2 0.00 0.01 0.41 -0.51 4.01 3.92 1qcmA11 GLY 9 HA3 0.00 -0.04 0.35 -0.51 4.01 3.81 1qcmA11 LEU 10 H 0.00 0.39 -0.51 -0.55 8.37 7.70 1qcmA11 LEU 10 HA 0.00 0.00 0.36 -0.75 4.35 3.96 1qcmA11 LEU 10 HB2 0.00 -0.06 0.02 -0.04 1.64 1.56 1qcmA11 LEU 10 HB3 0.00 0.19 0.08 -0.04 1.64 1.88 1qcmA11 LEU 10 HG 0.00 0.02 -0.13 -0.04 1.64 1.48 1qcmA11 LEU 10 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1qcmA11 LEU 10 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.75 1qcmA11 MET 11 H 0.00 0.25 -0.25 -0.55 8.47 7.92 1qcmA11 MET 11 HA 0.00 -0.00 0.17 -0.75 4.52 3.93 1qcmA11 MET 11 HB2 0.00 -0.07 0.08 -0.04 2.15 2.12 1qcmA11 MET 11 HB3 0.00 0.01 0.12 -0.04 2.03 2.13 1qcmA11 MET 11 HG2 0.00 0.41 0.06 -0.04 2.63 3.06 1qcmA11 MET 11 HG3 0.00 -0.07 0.02 -0.04 2.56 2.47 1qcmA11 MET 11 HE3 0.00 -0.02 0.01 -0.04 2.10 2.05