============================================================================= 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 ============================================================================= 1qcmA6 GLY 1 HA2 0.00 -0.03 0.18 -0.51 4.01 3.65 1qcmA6 GLY 1 HA3 0.00 -0.03 0.10 -0.51 4.01 3.57 1qcmA6 SER 2 H 0.00 0.14 0.03 -0.55 8.46 8.08 1qcmA6 SER 2 HA 0.00 0.02 0.45 -0.75 4.49 4.21 1qcmA6 SER 2 HB2 0.00 0.01 0.17 -0.04 3.95 4.09 1qcmA6 SER 2 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 1qcmA6 ASN 3 H 0.00 0.19 0.31 -0.55 8.53 8.48 1qcmA6 ASN 3 HA 0.00 -0.01 0.36 -0.75 4.76 4.36 1qcmA6 ASN 3 HB2 0.00 0.14 -0.49 -0.04 2.88 2.49 1qcmA6 ASN 3 HB3 0.00 -0.06 0.32 -0.04 2.79 3.01 1qcmA6 ASN 3 HD21 0.00 0.04 -0.01 -0.04 7.03 7.02 1qcmA6 ASN 3 HD22 0.00 0.02 -0.00 -0.04 7.74 7.71 1qcmA6 LYS 4 H 0.00 0.35 0.01 -0.55 8.42 8.23 1qcmA6 LYS 4 HA 0.00 0.11 0.32 -0.75 4.32 4.00 1qcmA6 LYS 4 HB2 0.00 0.15 0.08 -0.04 1.87 2.07 1qcmA6 LYS 4 HB3 0.00 -0.07 0.14 -0.04 1.79 1.82 1qcmA6 LYS 4 HG2 0.00 -0.02 -0.23 -0.04 1.46 1.17 1qcmA6 LYS 4 HG3 0.00 0.00 -0.00 -0.04 1.46 1.42 1qcmA6 LYS 4 HD2 0.00 0.01 -0.02 -0.04 1.69 1.63 1qcmA6 LYS 4 HD3 0.00 0.08 0.01 -0.04 1.68 1.73 1qcmA6 LYS 4 HE2 0.00 0.02 0.01 -0.04 2.99 2.97 1qcmA6 LYS 4 HE3 0.00 -0.04 -0.06 -0.04 2.99 2.85 1qcmA6 GLY 5 H 0.00 0.14 -0.03 -0.55 8.43 7.99 1qcmA6 GLY 5 HA2 0.00 0.09 0.32 -0.51 4.01 3.91 1qcmA6 GLY 5 HA3 0.00 0.06 0.27 -0.51 4.01 3.83 1qcmA6 ALA 6 H 0.00 0.02 -1.13 -0.55 8.40 6.74 1qcmA6 ALA 6 HA 0.00 0.06 0.50 -0.75 4.34 4.14 1qcmA6 ALA 6 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 1qcmA6 ILE 7 H 0.00 0.48 0.11 -0.55 8.25 8.29 1qcmA6 ILE 7 HA 0.00 -0.00 0.39 -0.75 4.18 3.81 1qcmA6 ILE 7 HB 0.00 0.08 0.05 -0.04 1.89 1.98 1qcmA6 ILE 7 HG12 0.00 0.16 0.16 -0.04 1.49 1.77 1qcmA6 ILE 7 HG13 0.00 -0.05 -0.01 -0.04 1.21 1.10 1qcmA6 ILE 7 HG23 0.00 -0.01 0.02 -0.04 0.93 0.89 1qcmA6 ILE 7 HD13 0.00 -0.02 0.01 -0.04 0.88 0.83 1qcmA6 ILE 8 H 0.00 0.28 -0.82 -0.55 8.25 7.16 1qcmA6 ILE 8 HA 0.00 0.04 0.41 -0.75 4.18 3.87 1qcmA6 ILE 8 HB 0.00 -0.03 0.04 -0.04 1.89 1.86 1qcmA6 ILE 8 HG12 0.00 0.01 0.00 -0.04 1.49 1.46 1qcmA6 ILE 8 HG13 0.00 -0.02 0.04 -0.04 1.21 1.19 1qcmA6 ILE 8 HG23 0.00 -0.06 0.01 -0.04 0.93 0.84 1qcmA6 ILE 8 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 1qcmA6 GLY 9 H 0.00 0.38 -0.12 -0.55 8.43 8.14 1qcmA6 GLY 9 HA2 0.00 0.11 0.64 -0.51 4.01 4.25 1qcmA6 GLY 9 HA3 0.00 -0.02 0.31 -0.51 4.01 3.79 1qcmA6 LEU 10 H 0.00 0.37 -0.16 -0.55 8.37 8.03 1qcmA6 LEU 10 HA 0.00 0.05 0.46 -0.75 4.35 4.11 1qcmA6 LEU 10 HB2 0.00 -0.03 0.02 -0.04 1.64 1.59 1qcmA6 LEU 10 HB3 0.00 0.02 0.10 -0.04 1.64 1.72 1qcmA6 LEU 10 HG 0.00 0.03 -0.24 -0.04 1.64 1.39 1qcmA6 LEU 10 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 1qcmA6 LEU 10 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1qcmA6 MET 11 H 0.00 0.39 -0.32 -0.55 8.47 7.99 1qcmA6 MET 11 HA 0.00 -0.02 0.13 -0.75 4.52 3.88 1qcmA6 MET 11 HB2 0.00 -0.07 0.05 -0.04 2.15 2.09 1qcmA6 MET 11 HB3 0.00 0.07 0.09 -0.04 2.03 2.14 1qcmA6 MET 11 HG2 0.00 0.11 -0.21 -0.04 2.63 2.49 1qcmA6 MET 11 HG3 0.00 -0.08 -0.04 -0.04 2.56 2.40 1qcmA6 MET 11 HE3 0.00 -0.03 0.02 -0.04 2.10 2.04