============================================================================= 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 ============================================================================= 1qcmA12 GLY 1 HA2 0.00 -0.07 0.19 -0.51 4.01 3.62 1qcmA12 GLY 1 HA3 0.00 -0.02 0.12 -0.51 4.01 3.60 1qcmA12 SER 2 H 0.00 0.16 0.02 -0.55 8.46 8.09 1qcmA12 SER 2 HA 0.00 0.17 0.92 -0.75 4.49 4.83 1qcmA12 SER 2 HB2 0.00 0.12 -0.04 -0.04 3.95 3.98 1qcmA12 SER 2 HB3 0.00 0.01 0.16 -0.04 3.93 4.06 1qcmA12 ASN 3 H 0.00 0.27 -0.02 -0.55 8.53 8.23 1qcmA12 ASN 3 HA 0.00 0.23 0.88 -0.75 4.76 5.11 1qcmA12 ASN 3 HB2 0.00 0.06 0.06 -0.04 2.88 2.95 1qcmA12 ASN 3 HB3 0.00 -0.03 0.19 -0.04 2.79 2.91 1qcmA12 ASN 3 HD21 0.00 -0.03 0.02 -0.04 7.03 6.98 1qcmA12 ASN 3 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 1qcmA12 LYS 4 H 0.00 0.20 -0.10 -0.55 8.42 7.97 1qcmA12 LYS 4 HA 0.00 0.14 0.52 -0.75 4.32 4.22 1qcmA12 LYS 4 HB2 0.00 0.06 0.11 -0.04 1.87 2.00 1qcmA12 LYS 4 HB3 0.00 -0.02 0.12 -0.04 1.79 1.85 1qcmA12 LYS 4 HG2 0.00 0.03 -0.16 -0.04 1.46 1.29 1qcmA12 LYS 4 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.40 1qcmA12 LYS 4 HD2 0.00 0.02 -0.00 -0.04 1.69 1.66 1qcmA12 LYS 4 HD3 0.00 0.04 -0.03 -0.04 1.68 1.65 1qcmA12 LYS 4 HE2 0.00 -0.05 0.03 -0.04 2.99 2.92 1qcmA12 LYS 4 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1qcmA12 GLY 5 H 0.00 0.14 -0.04 -0.55 8.43 7.99 1qcmA12 GLY 5 HA2 0.00 0.09 0.31 -0.51 4.01 3.91 1qcmA12 GLY 5 HA3 0.00 0.08 0.27 -0.51 4.01 3.85 1qcmA12 ALA 6 H 0.00 -0.02 -1.14 -0.55 8.40 6.69 1qcmA12 ALA 6 HA 0.00 0.07 0.50 -0.75 4.34 4.16 1qcmA12 ALA 6 HB3 0.00 0.06 0.09 -0.04 1.41 1.51 1qcmA12 ILE 7 H 0.00 0.35 0.13 -0.55 8.25 8.18 1qcmA12 ILE 7 HA 0.00 -0.01 0.36 -0.75 4.18 3.78 1qcmA12 ILE 7 HB 0.00 0.07 0.07 -0.04 1.89 1.99 1qcmA12 ILE 7 HG12 0.00 0.14 0.28 -0.04 1.49 1.87 1qcmA12 ILE 7 HG13 0.00 -0.04 0.05 -0.04 1.21 1.18 1qcmA12 ILE 7 HG23 0.00 -0.01 0.03 -0.04 0.93 0.91 1qcmA12 ILE 7 HD13 0.00 -0.01 0.03 -0.04 0.88 0.85 1qcmA12 ILE 8 H 0.00 0.25 -0.86 -0.55 8.25 7.09 1qcmA12 ILE 8 HA 0.00 0.03 0.39 -0.75 4.18 3.84 1qcmA12 ILE 8 HB 0.00 -0.07 0.02 -0.04 1.89 1.80 1qcmA12 ILE 8 HG12 0.00 -0.01 -0.02 -0.04 1.49 1.42 1qcmA12 ILE 8 HG13 0.00 0.03 0.07 -0.04 1.21 1.27 1qcmA12 ILE 8 HG23 0.00 -0.05 -0.00 -0.04 0.93 0.83 1qcmA12 ILE 8 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 1qcmA12 GLY 9 H 0.00 0.30 -0.09 -0.55 8.43 8.09 1qcmA12 GLY 9 HA2 0.00 0.09 0.50 -0.51 4.01 4.10 1qcmA12 GLY 9 HA3 0.00 -0.07 0.34 -0.51 4.01 3.77 1qcmA12 LEU 10 H 0.00 0.33 0.03 -0.55 8.37 8.19 1qcmA12 LEU 10 HA 0.00 -0.04 0.31 -0.75 4.35 3.88 1qcmA12 LEU 10 HB2 0.00 -0.06 0.07 -0.04 1.64 1.61 1qcmA12 LEU 10 HB3 0.00 0.03 0.04 -0.04 1.64 1.67 1qcmA12 LEU 10 HG 0.00 0.04 -0.21 -0.04 1.64 1.43 1qcmA12 LEU 10 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1qcmA12 LEU 10 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1qcmA12 MET 11 H 0.00 0.26 -0.79 -0.55 8.47 7.39 1qcmA12 MET 11 HA 0.00 -0.02 0.23 -0.75 4.52 3.98 1qcmA12 MET 11 HB2 0.00 -0.11 0.05 -0.04 2.15 2.05 1qcmA12 MET 11 HB3 0.00 0.23 0.13 -0.04 2.03 2.35 1qcmA12 MET 11 HG2 0.00 0.08 0.07 -0.04 2.63 2.74 1qcmA12 MET 11 HG3 0.00 -0.05 0.06 -0.04 2.56 2.52 1qcmA12 MET 11 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06