============================================================================= 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 -0.243 6.684 2.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o8zA4 GLU 30 H 0.02 -0.00 0.09 -0.55 8.60 8.15 2o8zA4 GLU 30 HA 0.02 -0.02 0.24 -0.75 4.29 3.77 2o8zA4 GLU 30 HB2 0.01 0.06 0.05 -0.04 2.09 2.17 2o8zA4 GLU 30 HB3 0.01 0.03 0.02 -0.04 1.99 2.02 2o8zA4 GLU 30 HG2 0.01 0.11 -0.05 -0.04 2.34 2.37 2o8zA4 GLU 30 HG3 0.02 -0.20 -0.25 -0.04 2.34 1.87 2o8zA4 ALA 31 H 0.03 0.15 0.10 -0.55 8.40 8.13 2o8zA4 ALA 31 HA 0.01 0.03 -0.04 -0.75 4.34 3.59 2o8zA4 ALA 31 HB3 0.01 0.04 0.09 -0.04 1.41 1.52 2o8zA4 HIS 32 H 0.12 0.10 0.31 -0.55 8.41 8.39 2o8zA4 HIS 32 HA 0.00 0.04 0.75 -0.75 4.63 4.67 2o8zA4 HIS 32 HB2 0.00 -0.02 0.16 -0.04 3.26 3.36 2o8zA4 HIS 32 HB3 0.00 0.04 0.11 -0.04 3.20 3.30 2o8zA4 HIS 32 HD2 0.00 -0.00 0.01 -0.04 6.97 6.94 2o8zA4 HIS 32 HE1 0.00 0.04 -0.01 -0.04 7.75 7.73 2o8zA4 LYS 33 H 0.09 0.30 0.16 -0.55 8.42 8.41 2o8zA4 LYS 33 HA 0.08 0.07 0.42 -0.75 4.32 4.13 2o8zA4 LYS 33 HB2 0.03 -0.00 -0.13 -0.04 1.87 1.72 2o8zA4 LYS 33 HB3 0.03 0.02 0.08 -0.04 1.79 1.89 2o8zA4 LYS 33 HG2 0.03 0.00 0.07 -0.04 1.46 1.52 2o8zA4 LYS 33 HG3 0.04 0.09 0.20 -0.04 1.46 1.76 2o8zA4 LYS 33 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 2o8zA4 LYS 33 HD3 0.02 -0.02 0.06 -0.04 1.68 1.70 2o8zA4 LYS 33 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2o8zA4 LYS 33 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2o8zA4 ASN 34 H 0.02 0.04 -0.18 -0.55 8.53 7.86 2o8zA4 ASN 34 HA -0.00 0.12 0.76 -0.75 4.76 4.89 2o8zA4 ASN 34 HB2 0.00 -0.02 0.04 -0.04 2.88 2.87 2o8zA4 ASN 34 HB3 -0.00 0.02 -0.07 -0.04 2.79 2.70 2o8zA4 ASN 34 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 2o8zA4 ASN 34 HD22 0.00 0.01 0.01 -0.04 7.74 7.71 2o8zA4 ARG 35 H -0.04 0.92 0.15 -0.55 8.46 8.93 2o8zA4 ARG 35 HA -0.04 0.05 0.47 -0.75 4.34 4.06 2o8zA4 ARG 35 HB2 -0.05 -0.00 0.09 -0.04 1.90 1.89 2o8zA4 ARG 35 HB3 -0.08 0.01 0.05 -0.04 1.80 1.74 2o8zA4 ARG 35 HG2 -0.03 0.01 0.02 -0.04 1.67 1.63 2o8zA4 ARG 35 HG3 -0.04 -0.02 0.11 -0.04 1.67 1.68 2o8zA4 ARG 35 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.06 2o8zA4 ARG 35 HD3 -0.02 -0.03 -0.12 -0.04 3.22 3.01 2o8zA4 LYS 36 H -0.15 0.39 -0.13 -0.55 8.42 7.98 2o8zA4 LYS 36 HA -0.08 0.01 0.64 -0.75 4.32 4.15 2o8zA4 LYS 36 HB2 -0.01 -0.02 -0.09 -0.04 1.87 1.71 2o8zA4 LYS 36 HB3 -0.03 -0.05 0.08 -0.04 1.79 1.75 2o8zA4 LYS 36 HG2 0.05 0.10 0.08 -0.04 1.46 1.65 2o8zA4 LYS 36 HG3 -0.00 0.02 -0.05 -0.04 1.46 1.39 2o8zA4 LYS 36 HD2 0.04 0.02 0.14 -0.04 1.69 1.84 2o8zA4 LYS 36 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 2o8zA4 LYS 36 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2o8zA4 LYS 36 HE3 0.08 -0.05 -0.01 -0.04 2.99 2.97 2o8zA4 LEU 37 H -0.02 0.57 -0.12 -0.55 8.37 8.25 2o8zA4 LEU 37 HA -0.00 0.02 -0.30 -0.75 4.35 3.31 2o8zA4 LEU 37 HB2 0.00 -0.01 -0.03 -0.04 1.64 1.56 2o8zA4 LEU 37 HB3 0.00 0.23 0.18 -0.04 1.64 2.01 2o8zA4 LEU 37 HG -0.00 0.21 0.24 -0.04 1.64 2.04 2o8zA4 LEU 37 HD13 0.00 0.06 0.16 -0.04 0.93 1.11 2o8zA4 LEU 37 HD23 -0.01 0.03 0.15 -0.04 0.89 1.02 2o8zA4 MET 38 H -0.01 0.07 0.18 -0.55 8.47 8.16 2o8zA4 MET 38 HA -0.00 0.17 0.81 -0.75 4.52 4.75 2o8zA4 MET 38 HB2 -0.00 -0.02 0.13 -0.04 2.15 2.21 2o8zA4 MET 38 HB3 -0.01 -0.03 0.10 -0.04 2.03 2.05 2o8zA4 MET 38 HG2 -0.00 -0.02 0.00 -0.04 2.63 2.57 2o8zA4 MET 38 HG3 -0.00 0.04 -0.06 -0.04 2.56 2.50 2o8zA4 MET 38 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.03 2o8zA4 GLU 39 H -0.01 0.03 0.06 -0.55 8.60 8.13 2o8zA4 GLU 39 HA -0.01 0.14 0.46 -0.75 4.29 4.13 2o8zA4 GLU 39 HB2 -0.01 0.05 0.01 -0.04 2.09 2.09 2o8zA4 GLU 39 HB3 -0.01 0.02 0.05 -0.04 1.99 2.01 2o8zA4 GLU 39 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 2o8zA4 GLU 39 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.26 2o8zA4 ILE 40 H -0.02 0.20 -0.10 -0.55 8.25 7.78 2o8zA4 ILE 40 HA -0.02 0.05 0.36 -0.75 4.18 3.81 2o8zA4 ILE 40 HB -0.04 0.26 0.32 -0.04 1.89 2.38 2o8zA4 ILE 40 HG12 -0.03 -0.17 -0.01 -0.04 1.49 1.23 2o8zA4 ILE 40 HG13 -0.05 0.02 0.06 -0.04 1.21 1.20 2o8zA4 ILE 40 HG23 -0.04 -0.04 -0.06 -0.04 0.93 0.75 2o8zA4 ILE 40 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 2o8zA4 ILE 41 H -0.01 0.33 -0.13 -0.55 8.25 7.88 2o8zA4 ILE 41 HA -0.01 0.02 0.22 -0.75 4.18 3.66 2o8zA4 ILE 41 HB -0.00 0.12 -0.01 -0.04 1.89 1.96 2o8zA4 ILE 41 HG12 -0.00 -0.07 -0.02 -0.04 1.49 1.36 2o8zA4 ILE 41 HG13 -0.01 0.13 -0.01 -0.04 1.21 1.28 2o8zA4 ILE 41 HG23 0.00 -0.02 0.02 -0.04 0.93 0.89 2o8zA4 ILE 41 HD13 0.00 0.03 -0.04 -0.04 0.88 0.83