============================================================================= 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 ============================================================================= 1qcmA16 GLY 1 HA2 0.00 -0.02 0.19 -0.51 4.01 3.68 1qcmA16 GLY 1 HA3 0.00 -0.06 0.21 -0.51 4.01 3.65 1qcmA16 SER 2 H 0.00 0.22 0.13 -0.55 8.46 8.26 1qcmA16 SER 2 HA 0.00 0.15 0.79 -0.75 4.49 4.68 1qcmA16 SER 2 HB2 0.00 0.10 -0.15 -0.04 3.95 3.86 1qcmA16 SER 2 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 1qcmA16 ASN 3 H 0.00 0.20 0.07 -0.55 8.53 8.25 1qcmA16 ASN 3 HA 0.00 0.19 0.75 -0.75 4.76 4.94 1qcmA16 ASN 3 HB2 0.00 -0.07 0.22 -0.04 2.88 2.99 1qcmA16 ASN 3 HB3 0.00 0.14 0.00 -0.04 2.79 2.89 1qcmA16 ASN 3 HD21 0.00 0.04 -0.09 -0.04 7.03 6.94 1qcmA16 ASN 3 HD22 0.00 0.06 -0.09 -0.04 7.74 7.66 1qcmA16 LYS 4 H 0.00 0.21 0.03 -0.55 8.42 8.11 1qcmA16 LYS 4 HA 0.00 0.11 0.49 -0.75 4.32 4.17 1qcmA16 LYS 4 HB2 0.00 0.05 0.13 -0.04 1.87 2.01 1qcmA16 LYS 4 HB3 0.00 0.00 0.11 -0.04 1.79 1.86 1qcmA16 LYS 4 HG2 0.00 0.03 -0.17 -0.04 1.46 1.27 1qcmA16 LYS 4 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 1qcmA16 LYS 4 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 1qcmA16 LYS 4 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1qcmA16 LYS 4 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1qcmA16 LYS 4 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1qcmA16 GLY 5 H 0.00 0.12 -0.11 -0.55 8.43 7.89 1qcmA16 GLY 5 HA2 0.00 0.08 0.32 -0.51 4.01 3.90 1qcmA16 GLY 5 HA3 0.00 0.08 0.25 -0.51 4.01 3.83 1qcmA16 ALA 6 H 0.00 0.11 -1.04 -0.55 8.40 6.92 1qcmA16 ALA 6 HA 0.00 0.10 0.54 -0.75 4.34 4.23 1qcmA16 ALA 6 HB3 0.00 0.02 0.11 -0.04 1.41 1.49 1qcmA16 ILE 7 H 0.00 0.31 0.14 -0.55 8.25 8.16 1qcmA16 ILE 7 HA 0.00 0.04 0.41 -0.75 4.18 3.88 1qcmA16 ILE 7 HB 0.00 0.08 0.19 -0.04 1.89 2.11 1qcmA16 ILE 7 HG12 0.00 -0.00 0.05 -0.04 1.49 1.50 1qcmA16 ILE 7 HG13 0.00 0.01 0.07 -0.04 1.21 1.25 1qcmA16 ILE 7 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 1qcmA16 ILE 7 HD13 0.00 -0.04 0.08 -0.04 0.88 0.88 1qcmA16 ILE 8 H 0.00 0.31 -0.73 -0.55 8.25 7.28 1qcmA16 ILE 8 HA 0.00 -0.02 0.32 -0.75 4.18 3.73 1qcmA16 ILE 8 HB 0.00 -0.03 0.03 -0.04 1.89 1.85 1qcmA16 ILE 8 HG12 0.00 0.02 -0.03 -0.04 1.49 1.43 1qcmA16 ILE 8 HG13 0.00 -0.03 0.06 -0.04 1.21 1.20 1qcmA16 ILE 8 HG23 0.00 -0.04 -0.04 -0.04 0.93 0.81 1qcmA16 ILE 8 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 1qcmA16 GLY 9 H 0.00 0.45 -0.33 -0.55 8.43 8.00 1qcmA16 GLY 9 HA2 0.00 0.01 0.36 -0.51 4.01 3.88 1qcmA16 GLY 9 HA3 0.00 0.01 0.29 -0.51 4.01 3.79 1qcmA16 LEU 10 H 0.00 0.19 -0.37 -0.55 8.37 7.64 1qcmA16 LEU 10 HA 0.00 -0.03 0.35 -0.75 4.35 3.92 1qcmA16 LEU 10 HB2 0.00 -0.10 0.14 -0.04 1.64 1.64 1qcmA16 LEU 10 HB3 0.00 0.17 0.18 -0.04 1.64 1.95 1qcmA16 LEU 10 HG 0.00 0.05 -0.25 -0.04 1.64 1.40 1qcmA16 LEU 10 HD13 0.00 -0.02 0.03 -0.04 0.93 0.91 1qcmA16 LEU 10 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.80 1qcmA16 MET 11 H 0.00 0.19 -0.27 -0.55 8.47 7.84 1qcmA16 MET 11 HA 0.00 0.03 0.27 -0.75 4.52 4.07 1qcmA16 MET 11 HB2 0.00 0.10 0.08 -0.04 2.15 2.29 1qcmA16 MET 11 HB3 0.00 -0.05 0.06 -0.04 2.03 2.00 1qcmA16 MET 11 HG2 0.00 -0.03 -0.05 -0.04 2.63 2.51 1qcmA16 MET 11 HG3 0.00 0.07 0.03 -0.04 2.56 2.62 1qcmA16 MET 11 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05