============================================================================= 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 ============================================================================= 1qcmA15 GLY 1 HA2 0.00 0.02 0.14 -0.51 4.01 3.65 1qcmA15 GLY 1 HA3 0.00 -0.06 0.17 -0.51 4.01 3.61 1qcmA15 SER 2 H 0.00 0.16 -0.04 -0.55 8.46 8.04 1qcmA15 SER 2 HA 0.00 0.19 0.93 -0.75 4.49 4.85 1qcmA15 SER 2 HB2 0.00 0.01 0.22 -0.04 3.95 4.14 1qcmA15 SER 2 HB3 0.00 0.00 0.13 -0.04 3.93 4.02 1qcmA15 ASN 3 H 0.00 0.23 -0.20 -0.55 8.53 8.01 1qcmA15 ASN 3 HA 0.00 0.04 0.31 -0.75 4.76 4.36 1qcmA15 ASN 3 HB2 0.00 0.08 -0.55 -0.04 2.88 2.37 1qcmA15 ASN 3 HB3 0.00 -0.09 0.18 -0.04 2.79 2.83 1qcmA15 ASN 3 HD21 0.00 -0.01 0.04 -0.04 7.03 7.01 1qcmA15 ASN 3 HD22 0.00 0.01 0.05 -0.04 7.74 7.75 1qcmA15 LYS 4 H 0.00 0.21 0.14 -0.55 8.42 8.21 1qcmA15 LYS 4 HA 0.00 0.15 0.45 -0.75 4.32 4.17 1qcmA15 LYS 4 HB2 0.00 0.07 0.15 -0.04 1.87 2.05 1qcmA15 LYS 4 HB3 0.00 -0.02 0.12 -0.04 1.79 1.85 1qcmA15 LYS 4 HG2 0.00 0.02 -0.11 -0.04 1.46 1.33 1qcmA15 LYS 4 HG3 0.00 0.02 0.06 -0.04 1.46 1.49 1qcmA15 LYS 4 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1qcmA15 LYS 4 HD3 0.00 0.03 -0.01 -0.04 1.68 1.65 1qcmA15 LYS 4 HE2 0.00 -0.00 0.01 -0.04 2.99 2.95 1qcmA15 LYS 4 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1qcmA15 GLY 5 H 0.00 0.11 -0.05 -0.55 8.43 7.95 1qcmA15 GLY 5 HA2 0.00 0.10 0.32 -0.51 4.01 3.92 1qcmA15 GLY 5 HA3 0.00 0.07 0.26 -0.51 4.01 3.83 1qcmA15 ALA 6 H 0.00 0.04 -1.07 -0.55 8.40 6.83 1qcmA15 ALA 6 HA 0.00 0.08 0.53 -0.75 4.34 4.20 1qcmA15 ALA 6 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 1qcmA15 ILE 7 H 0.00 0.41 0.11 -0.55 8.25 8.22 1qcmA15 ILE 7 HA 0.00 -0.00 0.41 -0.75 4.18 3.84 1qcmA15 ILE 7 HB 0.00 0.11 0.12 -0.04 1.89 2.07 1qcmA15 ILE 7 HG12 0.00 0.13 0.13 -0.04 1.49 1.71 1qcmA15 ILE 7 HG13 0.00 -0.02 0.01 -0.04 1.21 1.16 1qcmA15 ILE 7 HG23 0.00 -0.00 0.01 -0.04 0.93 0.89 1qcmA15 ILE 7 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.83 1qcmA15 ILE 8 H 0.00 0.25 -0.76 -0.55 8.25 7.20 1qcmA15 ILE 8 HA 0.00 0.08 0.45 -0.75 4.18 3.95 1qcmA15 ILE 8 HB 0.00 -0.05 0.02 -0.04 1.89 1.82 1qcmA15 ILE 8 HG12 0.00 0.01 0.02 -0.04 1.49 1.48 1qcmA15 ILE 8 HG13 0.00 0.02 0.06 -0.04 1.21 1.24 1qcmA15 ILE 8 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.80 1qcmA15 ILE 8 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 1qcmA15 GLY 9 H 0.00 0.30 -0.24 -0.55 8.43 7.94 1qcmA15 GLY 9 HA2 0.00 0.17 0.74 -0.51 4.01 4.41 1qcmA15 GLY 9 HA3 0.00 -0.05 0.31 -0.51 4.01 3.76 1qcmA15 LEU 10 H 0.00 0.43 0.10 -0.55 8.37 8.36 1qcmA15 LEU 10 HA 0.00 0.02 0.40 -0.75 4.35 4.01 1qcmA15 LEU 10 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 1qcmA15 LEU 10 HB3 0.00 -0.04 0.02 -0.04 1.64 1.58 1qcmA15 LEU 10 HG 0.00 0.18 0.15 -0.04 1.64 1.93 1qcmA15 LEU 10 HD13 0.00 -0.04 -0.14 -0.04 0.93 0.71 1qcmA15 LEU 10 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 1qcmA15 MET 11 H 0.00 0.24 -0.38 -0.55 8.47 7.78 1qcmA15 MET 11 HA 0.00 -0.00 0.18 -0.75 4.52 3.95 1qcmA15 MET 11 HB2 0.00 -0.05 0.12 -0.04 2.15 2.18 1qcmA15 MET 11 HB3 0.00 0.09 0.11 -0.04 2.03 2.19 1qcmA15 MET 11 HG2 0.00 -0.03 0.02 -0.04 2.63 2.57 1qcmA15 MET 11 HG3 0.00 -0.01 0.03 -0.04 2.56 2.54 1qcmA15 MET 11 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07