============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 3 0.900 -0.724 6.251 1.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o8zA1 GLU 30 H 0.01 -0.07 0.13 -0.55 8.60 8.13 2o8zA1 GLU 30 HA 0.01 -0.01 0.20 -0.75 4.29 3.74 2o8zA1 GLU 30 HB2 0.00 0.05 0.05 -0.04 2.09 2.15 2o8zA1 GLU 30 HB3 0.01 0.03 0.03 -0.04 1.99 2.01 2o8zA1 GLU 30 HG2 -0.00 0.03 -0.15 -0.04 2.34 2.18 2o8zA1 GLU 30 HG3 -0.00 -0.22 -0.03 -0.04 2.34 2.05 2o8zA1 ALA 31 H 0.03 0.11 0.11 -0.55 8.40 8.10 2o8zA1 ALA 31 HA 0.02 0.08 0.02 -0.75 4.34 3.71 2o8zA1 ALA 31 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2o8zA1 HIS 32 H 0.11 0.08 0.19 -0.55 8.41 8.24 2o8zA1 HIS 32 HA 0.00 -0.03 0.68 -0.75 4.63 4.52 2o8zA1 HIS 32 HB2 0.00 0.01 0.11 -0.04 3.26 3.34 2o8zA1 HIS 32 HB3 0.00 0.01 0.09 -0.04 3.20 3.25 2o8zA1 HIS 32 HD2 0.00 0.01 -0.14 -0.04 6.97 6.80 2o8zA1 HIS 32 HE1 0.00 0.05 0.00 -0.04 7.75 7.76 2o8zA1 LYS 33 H 0.03 0.19 0.09 -0.55 8.42 8.17 2o8zA1 LYS 33 HA -0.10 0.10 0.72 -0.75 4.32 4.28 2o8zA1 LYS 33 HB2 -0.02 0.02 0.07 -0.04 1.87 1.90 2o8zA1 LYS 33 HB3 0.01 -0.03 0.12 -0.04 1.79 1.84 2o8zA1 LYS 33 HG2 -0.00 -0.01 0.00 -0.04 1.46 1.41 2o8zA1 LYS 33 HG3 -0.00 0.10 0.09 -0.04 1.46 1.61 2o8zA1 LYS 33 HD2 -0.02 -0.01 -0.30 -0.04 1.69 1.32 2o8zA1 LYS 33 HD3 -0.01 0.02 -0.17 -0.04 1.68 1.48 2o8zA1 LYS 33 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 2o8zA1 LYS 33 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 2o8zA1 ASN 34 H -0.02 0.18 -0.16 -0.55 8.53 7.99 2o8zA1 ASN 34 HA -0.04 0.10 0.70 -0.75 4.76 4.76 2o8zA1 ASN 34 HB2 -0.01 -0.04 0.01 -0.04 2.88 2.80 2o8zA1 ASN 34 HB3 -0.01 0.13 -0.02 -0.04 2.79 2.85 2o8zA1 ASN 34 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.96 2o8zA1 ASN 34 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.67 2o8zA1 ARG 35 H -0.02 0.62 0.31 -0.55 8.46 8.83 2o8zA1 ARG 35 HA -0.02 0.01 0.24 -0.75 4.34 3.82 2o8zA1 ARG 35 HB2 0.01 -0.02 0.06 -0.04 1.90 1.92 2o8zA1 ARG 35 HB3 0.03 -0.00 0.03 -0.04 1.80 1.81 2o8zA1 ARG 35 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 2o8zA1 ARG 35 HG3 0.00 0.03 -0.02 -0.04 1.67 1.63 2o8zA1 ARG 35 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.09 2o8zA1 ARG 35 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2o8zA1 LYS 36 H -0.19 0.19 -0.30 -0.55 8.42 7.57 2o8zA1 LYS 36 HA -0.08 0.00 0.45 -0.75 4.32 3.94 2o8zA1 LYS 36 HB2 -0.17 -0.04 0.05 -0.04 1.87 1.68 2o8zA1 LYS 36 HB3 -0.44 0.13 0.13 -0.04 1.79 1.57 2o8zA1 LYS 36 HG2 -0.14 0.11 -0.09 -0.04 1.46 1.29 2o8zA1 LYS 36 HG3 -0.10 -0.07 -0.14 -0.04 1.46 1.11 2o8zA1 LYS 36 HD2 -0.28 0.05 0.17 -0.04 1.69 1.59 2o8zA1 LYS 36 HD3 -0.10 0.02 0.14 -0.04 1.68 1.69 2o8zA1 LYS 36 HE2 -0.06 -0.00 -0.00 -0.04 2.99 2.88 2o8zA1 LYS 36 HE3 -0.11 -0.02 0.01 -0.04 2.99 2.83 2o8zA1 LEU 37 H -0.06 0.61 -0.23 -0.55 8.37 8.14 2o8zA1 LEU 37 HA -0.05 0.03 -0.23 -0.75 4.35 3.34 2o8zA1 LEU 37 HB2 -0.03 -0.03 -0.04 -0.04 1.64 1.51 2o8zA1 LEU 37 HB3 -0.05 0.26 0.18 -0.04 1.64 1.99 2o8zA1 LEU 37 HG -0.03 0.21 0.20 -0.04 1.64 1.98 2o8zA1 LEU 37 HD13 -0.02 0.04 0.12 -0.04 0.93 1.02 2o8zA1 LEU 37 HD23 -0.02 0.01 0.12 -0.04 0.89 0.96 2o8zA1 MET 38 H -0.02 0.06 0.15 -0.55 8.47 8.11 2o8zA1 MET 38 HA -0.01 0.18 0.63 -0.75 4.52 4.56 2o8zA1 MET 38 HB2 -0.01 -0.06 0.16 -0.04 2.15 2.20 2o8zA1 MET 38 HB3 -0.01 0.03 -0.06 -0.04 2.03 1.96 2o8zA1 MET 38 HG2 -0.01 0.00 0.06 -0.04 2.63 2.65 2o8zA1 MET 38 HG3 -0.01 -0.02 0.04 -0.04 2.56 2.53 2o8zA1 MET 38 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.02 2o8zA1 GLU 39 H -0.02 0.06 0.02 -0.55 8.60 8.12 2o8zA1 GLU 39 HA -0.01 0.10 0.06 -0.75 4.29 3.69 2o8zA1 GLU 39 HB2 -0.01 0.04 0.01 -0.04 2.09 2.10 2o8zA1 GLU 39 HB3 -0.00 0.01 0.05 -0.04 1.99 2.00 2o8zA1 GLU 39 HG2 -0.01 0.00 0.01 -0.04 2.34 2.30 2o8zA1 GLU 39 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.25 2o8zA1 ILE 40 H -0.02 0.32 -0.09 -0.55 8.25 7.92 2o8zA1 ILE 40 HA -0.00 0.05 0.78 -0.75 4.18 4.26 2o8zA1 ILE 40 HB -0.02 0.11 0.21 -0.04 1.89 2.15 2o8zA1 ILE 40 HG12 0.01 -0.05 -0.01 -0.04 1.49 1.40 2o8zA1 ILE 40 HG13 -0.00 0.21 -0.06 -0.04 1.21 1.31 2o8zA1 ILE 40 HG23 0.01 -0.04 -0.06 -0.04 0.93 0.80 2o8zA1 ILE 40 HD13 0.02 -0.06 -0.23 -0.04 0.88 0.57 2o8zA1 ILE 41 H -0.01 0.31 -0.23 -0.55 8.25 7.78 2o8zA1 ILE 41 HA -0.01 0.05 -0.06 -0.75 4.18 3.41 2o8zA1 ILE 41 HB -0.01 0.02 0.07 -0.04 1.89 1.92 2o8zA1 ILE 41 HG12 -0.02 0.09 -0.11 -0.04 1.49 1.41 2o8zA1 ILE 41 HG13 -0.01 0.00 0.03 -0.04 1.21 1.19 2o8zA1 ILE 41 HG23 -0.01 -0.02 -0.01 -0.04 0.93 0.85 2o8zA1 ILE 41 HD13 -0.03 -0.04 -0.06 -0.04 0.88 0.72