============================================================================= 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 ============================================================================= 1qcmA7 GLY 1 HA2 0.00 -0.05 0.15 -0.51 4.01 3.60 1qcmA7 GLY 1 HA3 0.00 -0.01 0.23 -0.51 4.01 3.71 1qcmA7 SER 2 H 0.00 0.12 0.04 -0.55 8.46 8.08 1qcmA7 SER 2 HA 0.00 -0.07 0.40 -0.75 4.49 4.06 1qcmA7 SER 2 HB2 0.00 -0.02 -0.37 -0.04 3.95 3.52 1qcmA7 SER 2 HB3 0.00 0.14 0.31 -0.04 3.93 4.34 1qcmA7 ASN 3 H 0.00 0.11 0.06 -0.55 8.53 8.15 1qcmA7 ASN 3 HA 0.00 0.19 0.57 -0.75 4.76 4.76 1qcmA7 ASN 3 HB2 0.00 0.04 -0.29 -0.04 2.88 2.59 1qcmA7 ASN 3 HB3 0.00 -0.07 0.20 -0.04 2.79 2.88 1qcmA7 ASN 3 HD21 0.00 0.40 0.02 -0.04 7.03 7.41 1qcmA7 ASN 3 HD22 0.00 -0.03 0.02 -0.04 7.74 7.68 1qcmA7 LYS 4 H 0.00 0.24 0.09 -0.55 8.42 8.20 1qcmA7 LYS 4 HA 0.00 0.11 0.51 -0.75 4.32 4.19 1qcmA7 LYS 4 HB2 0.00 0.02 0.17 -0.04 1.87 2.02 1qcmA7 LYS 4 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 1qcmA7 LYS 4 HG2 0.00 0.02 -0.04 -0.04 1.46 1.40 1qcmA7 LYS 4 HG3 0.00 0.01 0.07 -0.04 1.46 1.49 1qcmA7 LYS 4 HD2 0.00 0.00 0.02 -0.04 1.69 1.68 1qcmA7 LYS 4 HD3 0.00 0.02 -0.00 -0.04 1.68 1.65 1qcmA7 LYS 4 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1qcmA7 LYS 4 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1qcmA7 GLY 5 H 0.00 0.14 -0.05 -0.55 8.43 7.97 1qcmA7 GLY 5 HA2 0.00 0.08 0.31 -0.51 4.01 3.90 1qcmA7 GLY 5 HA3 0.00 0.08 0.27 -0.51 4.01 3.85 1qcmA7 ALA 6 H 0.00 0.03 -1.09 -0.55 8.40 6.79 1qcmA7 ALA 6 HA 0.00 0.09 0.58 -0.75 4.34 4.26 1qcmA7 ALA 6 HB3 0.00 0.02 0.06 -0.04 1.41 1.44 1qcmA7 ILE 7 H 0.00 0.40 0.21 -0.55 8.25 8.31 1qcmA7 ILE 7 HA 0.00 0.01 0.37 -0.75 4.18 3.80 1qcmA7 ILE 7 HB 0.00 0.06 0.11 -0.04 1.89 2.02 1qcmA7 ILE 7 HG12 0.00 0.12 0.18 -0.04 1.49 1.75 1qcmA7 ILE 7 HG13 0.00 -0.04 0.04 -0.04 1.21 1.16 1qcmA7 ILE 7 HG23 0.00 -0.00 0.02 -0.04 0.93 0.91 1qcmA7 ILE 7 HD13 0.00 -0.02 0.01 -0.04 0.88 0.83 1qcmA7 ILE 8 H 0.00 0.30 -0.85 -0.55 8.25 7.15 1qcmA7 ILE 8 HA 0.00 0.03 0.42 -0.75 4.18 3.88 1qcmA7 ILE 8 HB 0.00 -0.01 -0.00 -0.04 1.89 1.83 1qcmA7 ILE 8 HG12 0.00 0.00 -0.03 -0.04 1.49 1.43 1qcmA7 ILE 8 HG13 0.00 -0.01 0.05 -0.04 1.21 1.21 1qcmA7 ILE 8 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.84 1qcmA7 ILE 8 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 1qcmA7 GLY 9 H 0.00 0.30 -0.04 -0.55 8.43 8.14 1qcmA7 GLY 9 HA2 0.00 0.05 0.47 -0.51 4.01 4.02 1qcmA7 GLY 9 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 1qcmA7 LEU 10 H 0.00 0.44 -0.04 -0.55 8.37 8.22 1qcmA7 LEU 10 HA 0.00 -0.03 0.31 -0.75 4.35 3.87 1qcmA7 LEU 10 HB2 0.00 -0.07 0.05 -0.04 1.64 1.58 1qcmA7 LEU 10 HB3 0.00 0.08 0.05 -0.04 1.64 1.73 1qcmA7 LEU 10 HG 0.00 0.06 -0.37 -0.04 1.64 1.29 1qcmA7 LEU 10 HD13 0.00 -0.00 0.05 -0.04 0.93 0.93 1qcmA7 LEU 10 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.79 1qcmA7 MET 11 H 0.00 0.20 -0.67 -0.55 8.47 7.45 1qcmA7 MET 11 HA 0.00 -0.00 0.23 -0.75 4.52 4.00 1qcmA7 MET 11 HB2 0.00 0.17 0.07 -0.04 2.15 2.36 1qcmA7 MET 11 HB3 0.00 -0.08 0.07 -0.04 2.03 1.97 1qcmA7 MET 11 HG2 0.00 -0.09 -0.01 -0.04 2.63 2.49 1qcmA7 MET 11 HG3 0.00 0.28 0.08 -0.04 2.56 2.88 1qcmA7 MET 11 HE3 0.00 -0.02 -0.01 -0.04 2.10 2.02