============================================================================= 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 ============================================================================= 1qcmA20 GLY 1 HA2 0.00 -0.02 0.15 -0.51 4.01 3.62 1qcmA20 GLY 1 HA3 0.00 -0.09 0.19 -0.51 4.01 3.61 1qcmA20 SER 2 H 0.00 0.09 0.08 -0.55 8.46 8.09 1qcmA20 SER 2 HA 0.00 -0.01 0.48 -0.75 4.49 4.21 1qcmA20 SER 2 HB2 0.00 -0.07 0.04 -0.04 3.95 3.88 1qcmA20 SER 2 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 1qcmA20 ASN 3 H 0.00 0.11 0.15 -0.55 8.53 8.24 1qcmA20 ASN 3 HA 0.00 0.07 0.47 -0.75 4.76 4.54 1qcmA20 ASN 3 HB2 0.00 0.18 -0.23 -0.04 2.88 2.80 1qcmA20 ASN 3 HB3 0.00 -0.14 0.19 -0.04 2.79 2.80 1qcmA20 ASN 3 HD21 0.00 -0.18 0.05 -0.04 7.03 6.86 1qcmA20 ASN 3 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 1qcmA20 LYS 4 H 0.00 0.20 0.15 -0.55 8.42 8.22 1qcmA20 LYS 4 HA 0.00 0.15 0.56 -0.75 4.32 4.27 1qcmA20 LYS 4 HB2 0.00 0.02 0.17 -0.04 1.87 2.02 1qcmA20 LYS 4 HB3 0.00 0.02 0.10 -0.04 1.79 1.87 1qcmA20 LYS 4 HG2 0.00 0.02 -0.07 -0.04 1.46 1.37 1qcmA20 LYS 4 HG3 0.00 0.02 0.09 -0.04 1.46 1.53 1qcmA20 LYS 4 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1qcmA20 LYS 4 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 1qcmA20 LYS 4 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1qcmA20 LYS 4 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1qcmA20 GLY 5 H 0.00 0.11 -0.04 -0.55 8.43 7.95 1qcmA20 GLY 5 HA2 0.00 0.10 0.35 -0.51 4.01 3.95 1qcmA20 GLY 5 HA3 0.00 0.07 0.28 -0.51 4.01 3.85 1qcmA20 ALA 6 H 0.00 0.04 -1.08 -0.55 8.40 6.80 1qcmA20 ALA 6 HA 0.00 0.14 0.68 -0.75 4.34 4.40 1qcmA20 ALA 6 HB3 0.00 0.01 0.02 -0.04 1.41 1.39 1qcmA20 ILE 7 H 0.00 0.39 0.16 -0.55 8.25 8.25 1qcmA20 ILE 7 HA 0.00 0.03 0.38 -0.75 4.18 3.84 1qcmA20 ILE 7 HB 0.00 0.07 0.23 -0.04 1.89 2.15 1qcmA20 ILE 7 HG12 0.00 0.23 0.13 -0.04 1.49 1.81 1qcmA20 ILE 7 HG13 0.00 -0.05 0.04 -0.04 1.21 1.16 1qcmA20 ILE 7 HG23 0.00 -0.01 -0.02 -0.04 0.93 0.86 1qcmA20 ILE 7 HD13 0.00 -0.00 0.03 -0.04 0.88 0.87 1qcmA20 ILE 8 H 0.00 0.22 -0.73 -0.55 8.25 7.19 1qcmA20 ILE 8 HA 0.00 0.09 0.56 -0.75 4.18 4.07 1qcmA20 ILE 8 HB 0.00 -0.03 0.02 -0.04 1.89 1.84 1qcmA20 ILE 8 HG12 0.00 0.01 -0.10 -0.04 1.49 1.36 1qcmA20 ILE 8 HG13 0.00 0.03 0.05 -0.04 1.21 1.25 1qcmA20 ILE 8 HG23 0.00 0.00 -0.07 -0.04 0.93 0.82 1qcmA20 ILE 8 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 1qcmA20 GLY 9 H 0.00 0.17 -0.11 -0.55 8.43 7.95 1qcmA20 GLY 9 HA2 0.00 0.07 0.41 -0.51 4.01 3.97 1qcmA20 GLY 9 HA3 0.00 -0.03 0.33 -0.51 4.01 3.81 1qcmA20 LEU 10 H 0.00 0.29 -0.59 -0.55 8.37 7.53 1qcmA20 LEU 10 HA 0.00 0.01 0.41 -0.75 4.35 4.01 1qcmA20 LEU 10 HB2 0.00 -0.04 0.01 -0.04 1.64 1.56 1qcmA20 LEU 10 HB3 0.00 0.14 0.07 -0.04 1.64 1.81 1qcmA20 LEU 10 HG 0.00 0.00 -0.32 -0.04 1.64 1.28 1qcmA20 LEU 10 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1qcmA20 LEU 10 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1qcmA20 MET 11 H 0.00 0.25 -0.28 -0.55 8.47 7.89 1qcmA20 MET 11 HA 0.00 0.03 0.23 -0.75 4.52 4.03 1qcmA20 MET 11 HB2 0.00 0.09 0.10 -0.04 2.15 2.30 1qcmA20 MET 11 HB3 0.00 -0.06 0.07 -0.04 2.03 2.00 1qcmA20 MET 11 HG2 0.00 -0.08 0.04 -0.04 2.63 2.56 1qcmA20 MET 11 HG3 0.00 -0.01 0.10 -0.04 2.56 2.61 1qcmA20 MET 11 HE3 0.00 -0.03 0.03 -0.04 2.10 2.07