============================================================================= 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 -0.991 5.746 5.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o8zA5 GLU 30 H -0.01 -0.05 0.18 -0.55 8.60 8.17 2o8zA5 GLU 30 HA 0.00 -0.11 0.23 -0.75 4.29 3.66 2o8zA5 GLU 30 HB2 -0.00 0.06 0.06 -0.04 2.09 2.17 2o8zA5 GLU 30 HB3 -0.01 0.05 0.00 -0.04 1.99 1.99 2o8zA5 GLU 30 HG2 -0.00 0.09 -0.01 -0.04 2.34 2.38 2o8zA5 GLU 30 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 2o8zA5 ALA 31 H -0.06 0.14 0.11 -0.55 8.40 8.04 2o8zA5 ALA 31 HA -0.08 0.14 0.68 -0.75 4.34 4.32 2o8zA5 ALA 31 HB3 -0.14 0.04 0.12 -0.04 1.41 1.39 2o8zA5 HIS 32 H -0.20 0.05 -0.07 -0.55 8.41 7.64 2o8zA5 HIS 32 HA 0.00 0.16 0.85 -0.75 4.63 4.89 2o8zA5 HIS 32 HB2 0.00 -0.01 0.05 -0.04 3.26 3.27 2o8zA5 HIS 32 HB3 0.00 0.07 0.02 -0.04 3.20 3.25 2o8zA5 HIS 32 HD2 0.00 -0.01 0.01 -0.04 6.97 6.93 2o8zA5 HIS 32 HE1 0.00 0.04 -0.03 -0.04 7.75 7.72 2o8zA5 LYS 33 H 0.06 0.00 -0.06 -0.55 8.42 7.86 2o8zA5 LYS 33 HA 0.04 0.13 0.53 -0.75 4.32 4.26 2o8zA5 LYS 33 HB2 0.02 0.03 -0.08 -0.04 1.87 1.79 2o8zA5 LYS 33 HB3 0.02 0.04 0.09 -0.04 1.79 1.91 2o8zA5 LYS 33 HG2 0.02 0.05 0.03 -0.04 1.46 1.53 2o8zA5 LYS 33 HG3 0.04 -0.13 0.10 -0.04 1.46 1.42 2o8zA5 LYS 33 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 2o8zA5 LYS 33 HD3 0.02 0.02 0.07 -0.04 1.68 1.75 2o8zA5 LYS 33 HE2 0.01 0.04 0.00 -0.04 2.99 3.00 2o8zA5 LYS 33 HE3 0.00 -0.00 0.04 -0.04 2.99 2.99 2o8zA5 ASN 34 H 0.00 0.20 0.06 -0.55 8.53 8.24 2o8zA5 ASN 34 HA 0.00 0.10 0.50 -0.75 4.76 4.62 2o8zA5 ASN 34 HB2 -0.01 -0.05 0.13 -0.04 2.88 2.92 2o8zA5 ASN 34 HB3 -0.02 0.05 0.05 -0.04 2.79 2.84 2o8zA5 ASN 34 HD21 -0.00 -0.00 0.00 -0.04 7.03 6.98 2o8zA5 ASN 34 HD22 -0.00 0.01 0.03 -0.04 7.74 7.73 2o8zA5 ARG 35 H -0.03 0.69 -0.02 -0.55 8.46 8.55 2o8zA5 ARG 35 HA -0.00 0.03 0.29 -0.75 4.34 3.90 2o8zA5 ARG 35 HB2 -0.03 -0.01 0.13 -0.04 1.90 1.95 2o8zA5 ARG 35 HB3 -0.00 0.00 0.10 -0.04 1.80 1.86 2o8zA5 ARG 35 HG2 -0.01 -0.00 0.03 -0.04 1.67 1.65 2o8zA5 ARG 35 HG3 0.00 0.01 0.07 -0.04 1.67 1.71 2o8zA5 ARG 35 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 2o8zA5 ARG 35 HD3 -0.00 0.00 0.02 -0.04 3.22 3.20 2o8zA5 LYS 36 H 0.04 0.33 -0.28 -0.55 8.42 7.96 2o8zA5 LYS 36 HA 0.03 -0.02 0.45 -0.75 4.32 4.03 2o8zA5 LYS 36 HB2 0.02 -0.03 -0.08 -0.04 1.87 1.74 2o8zA5 LYS 36 HB3 0.04 -0.04 0.07 -0.04 1.79 1.82 2o8zA5 LYS 36 HG2 0.03 0.09 -0.09 -0.04 1.46 1.45 2o8zA5 LYS 36 HG3 0.02 -0.02 0.00 -0.04 1.46 1.43 2o8zA5 LYS 36 HD2 0.04 -0.03 -0.07 -0.04 1.69 1.60 2o8zA5 LYS 36 HD3 0.03 -0.02 0.09 -0.04 1.68 1.73 2o8zA5 LYS 36 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2o8zA5 LYS 36 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.92 2o8zA5 LEU 37 H 0.01 0.55 -0.19 -0.55 8.37 8.20 2o8zA5 LEU 37 HA 0.01 0.03 -0.26 -0.75 4.35 3.37 2o8zA5 LEU 37 HB2 0.01 -0.00 -0.01 -0.04 1.64 1.59 2o8zA5 LEU 37 HB3 0.01 0.25 0.18 -0.04 1.64 2.04 2o8zA5 LEU 37 HG 0.01 0.19 0.20 -0.04 1.64 1.99 2o8zA5 LEU 37 HD13 0.00 0.05 0.16 -0.04 0.93 1.11 2o8zA5 LEU 37 HD23 0.00 0.03 0.14 -0.04 0.89 1.02 2o8zA5 MET 38 H 0.00 0.05 0.18 -0.55 8.47 8.15 2o8zA5 MET 38 HA 0.00 0.18 0.76 -0.75 4.52 4.71 2o8zA5 MET 38 HB2 0.00 -0.03 0.14 -0.04 2.15 2.22 2o8zA5 MET 38 HB3 0.00 -0.04 0.11 -0.04 2.03 2.06 2o8zA5 MET 38 HG2 0.00 0.04 -0.08 -0.04 2.63 2.55 2o8zA5 MET 38 HG3 0.00 0.03 0.06 -0.04 2.56 2.61 2o8zA5 MET 38 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 2o8zA5 GLU 39 H 0.00 0.02 0.04 -0.55 8.60 8.12 2o8zA5 GLU 39 HA 0.00 0.14 0.37 -0.75 4.29 4.05 2o8zA5 GLU 39 HB2 0.00 0.05 0.02 -0.04 2.09 2.12 2o8zA5 GLU 39 HB3 0.00 0.01 0.05 -0.04 1.99 2.02 2o8zA5 GLU 39 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 2o8zA5 GLU 39 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.28 2o8zA5 ILE 40 H 0.01 0.26 -0.08 -0.55 8.25 7.89 2o8zA5 ILE 40 HA 0.01 0.05 0.52 -0.75 4.18 4.00 2o8zA5 ILE 40 HB 0.02 0.04 0.23 -0.04 1.89 2.14 2o8zA5 ILE 40 HG12 0.01 -0.05 -0.02 -0.04 1.49 1.39 2o8zA5 ILE 40 HG13 0.01 0.17 0.07 -0.04 1.21 1.41 2o8zA5 ILE 40 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.82 2o8zA5 ILE 40 HD13 0.02 -0.06 -0.12 -0.04 0.88 0.68 2o8zA5 ILE 41 H 0.01 0.49 -0.09 -0.55 8.25 8.12 2o8zA5 ILE 41 HA 0.01 0.05 0.46 -0.75 4.18 3.95 2o8zA5 ILE 41 HB 0.01 0.18 -0.02 -0.04 1.89 2.02 2o8zA5 ILE 41 HG12 0.01 -0.07 -0.02 -0.04 1.49 1.37 2o8zA5 ILE 41 HG13 0.01 0.02 -0.03 -0.04 1.21 1.16 2o8zA5 ILE 41 HG23 0.00 -0.03 0.02 -0.04 0.93 0.89 2o8zA5 ILE 41 HD13 0.01 0.02 -0.03 -0.04 0.88 0.84