============================================================================= 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 ============================================================================= 1qcmA2 GLY 1 HA2 0.00 -0.03 0.17 -0.51 4.01 3.64 1qcmA2 GLY 1 HA3 0.00 -0.14 0.25 -0.51 4.01 3.60 1qcmA2 SER 2 H 0.00 0.02 0.09 -0.55 8.46 8.02 1qcmA2 SER 2 HA 0.00 0.12 0.39 -0.75 4.49 4.24 1qcmA2 SER 2 HB2 0.00 -0.19 0.13 -0.04 3.95 3.85 1qcmA2 SER 2 HB3 0.00 0.07 0.15 -0.04 3.93 4.11 1qcmA2 ASN 3 H 0.00 0.14 0.09 -0.55 8.53 8.21 1qcmA2 ASN 3 HA 0.00 0.27 0.85 -0.75 4.76 5.13 1qcmA2 ASN 3 HB2 0.00 0.00 0.11 -0.04 2.88 2.96 1qcmA2 ASN 3 HB3 0.00 -0.04 0.22 -0.04 2.79 2.92 1qcmA2 ASN 3 HD21 0.00 -0.06 -0.04 -0.04 7.03 6.90 1qcmA2 ASN 3 HD22 0.00 0.06 -0.05 -0.04 7.74 7.71 1qcmA2 LYS 4 H 0.00 0.19 -0.17 -0.55 8.42 7.89 1qcmA2 LYS 4 HA 0.00 0.14 0.51 -0.75 4.32 4.22 1qcmA2 LYS 4 HB2 0.00 0.01 0.10 -0.04 1.87 1.94 1qcmA2 LYS 4 HB3 0.00 -0.01 0.09 -0.04 1.79 1.83 1qcmA2 LYS 4 HG2 0.00 0.02 -0.18 -0.04 1.46 1.26 1qcmA2 LYS 4 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 1qcmA2 LYS 4 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1qcmA2 LYS 4 HD3 0.00 0.03 -0.04 -0.04 1.68 1.63 1qcmA2 LYS 4 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 1qcmA2 LYS 4 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1qcmA2 GLY 5 H 0.00 0.15 -0.06 -0.55 8.43 7.97 1qcmA2 GLY 5 HA2 0.00 0.08 0.30 -0.51 4.01 3.88 1qcmA2 GLY 5 HA3 0.00 0.09 0.25 -0.51 4.01 3.83 1qcmA2 ALA 6 H 0.00 -0.02 -1.14 -0.55 8.40 6.70 1qcmA2 ALA 6 HA 0.00 0.08 0.45 -0.75 4.34 4.12 1qcmA2 ALA 6 HB3 0.00 0.06 0.04 -0.04 1.41 1.46 1qcmA2 ILE 7 H 0.00 0.36 0.06 -0.55 8.25 8.12 1qcmA2 ILE 7 HA 0.00 0.08 0.38 -0.75 4.18 3.88 1qcmA2 ILE 7 HB 0.00 0.05 0.05 -0.04 1.89 1.94 1qcmA2 ILE 7 HG12 0.00 0.16 0.27 -0.04 1.49 1.87 1qcmA2 ILE 7 HG13 0.00 -0.07 0.07 -0.04 1.21 1.17 1qcmA2 ILE 7 HG23 0.00 -0.00 0.01 -0.04 0.93 0.89 1qcmA2 ILE 7 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 1qcmA2 ILE 8 H 0.00 0.24 -0.81 -0.55 8.25 7.13 1qcmA2 ILE 8 HA 0.00 -0.01 0.24 -0.75 4.18 3.66 1qcmA2 ILE 8 HB 0.00 -0.07 0.04 -0.04 1.89 1.82 1qcmA2 ILE 8 HG12 0.00 -0.04 0.01 -0.04 1.49 1.41 1qcmA2 ILE 8 HG13 0.00 -0.05 -0.01 -0.04 1.21 1.12 1qcmA2 ILE 8 HG23 0.00 -0.07 -0.05 -0.04 0.93 0.78 1qcmA2 ILE 8 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 1qcmA2 GLY 9 H 0.00 0.41 -0.39 -0.55 8.43 7.90 1qcmA2 GLY 9 HA2 0.00 0.09 0.67 -0.51 4.01 4.25 1qcmA2 GLY 9 HA3 0.00 -0.03 0.29 -0.51 4.01 3.76 1qcmA2 LEU 10 H 0.00 0.26 -0.10 -0.55 8.37 7.98 1qcmA2 LEU 10 HA 0.00 0.15 0.79 -0.75 4.35 4.54 1qcmA2 LEU 10 HB2 0.00 -0.04 0.04 -0.04 1.64 1.60 1qcmA2 LEU 10 HB3 0.00 -0.04 0.20 -0.04 1.64 1.76 1qcmA2 LEU 10 HG 0.00 0.06 -0.07 -0.04 1.64 1.58 1qcmA2 LEU 10 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1qcmA2 LEU 10 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 1qcmA2 MET 11 H 0.00 0.35 -0.32 -0.55 8.47 7.95 1qcmA2 MET 11 HA 0.00 0.15 0.63 -0.75 4.52 4.54 1qcmA2 MET 11 HB2 0.00 -0.09 0.00 -0.04 2.15 2.02 1qcmA2 MET 11 HB3 0.00 0.42 -0.26 -0.04 2.03 2.15 1qcmA2 MET 11 HG2 0.00 -0.08 0.01 -0.04 2.63 2.53 1qcmA2 MET 11 HG3 0.00 -0.05 -0.02 -0.04 2.56 2.44 1qcmA2 MET 11 HE3 0.00 -0.04 0.04 -0.04 2.10 2.06