============================================================================= 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 -1.313 6.020 2.590 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o8zA9 GLU 30 H 0.02 -0.04 0.10 -0.55 8.60 8.13 2o8zA9 GLU 30 HA 0.02 -0.01 0.21 -0.75 4.29 3.75 2o8zA9 GLU 30 HB2 0.01 0.05 0.04 -0.04 2.09 2.15 2o8zA9 GLU 30 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 2o8zA9 GLU 30 HG2 0.00 0.08 -0.04 -0.04 2.34 2.33 2o8zA9 GLU 30 HG3 0.00 -0.10 -0.22 -0.04 2.34 1.98 2o8zA9 ALA 31 H 0.03 0.13 0.11 -0.55 8.40 8.12 2o8zA9 ALA 31 HA 0.02 0.08 -0.02 -0.75 4.34 3.66 2o8zA9 ALA 31 HB3 0.03 0.04 0.09 -0.04 1.41 1.52 2o8zA9 HIS 32 H 0.11 0.06 0.14 -0.55 8.41 8.18 2o8zA9 HIS 32 HA 0.00 0.01 0.74 -0.75 4.63 4.63 2o8zA9 HIS 32 HB2 0.00 -0.01 0.12 -0.04 3.26 3.34 2o8zA9 HIS 32 HB3 0.00 0.02 0.05 -0.04 3.20 3.23 2o8zA9 HIS 32 HD2 0.00 0.03 -0.11 -0.04 6.97 6.84 2o8zA9 HIS 32 HE1 0.00 0.04 -0.01 -0.04 7.75 7.74 2o8zA9 LYS 33 H 0.07 0.11 0.07 -0.55 8.42 8.12 2o8zA9 LYS 33 HA -0.02 0.10 0.64 -0.75 4.32 4.29 2o8zA9 LYS 33 HB2 0.01 0.03 0.10 -0.04 1.87 1.96 2o8zA9 LYS 33 HB3 0.03 -0.05 0.11 -0.04 1.79 1.85 2o8zA9 LYS 33 HG2 0.02 -0.02 0.02 -0.04 1.46 1.43 2o8zA9 LYS 33 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 2o8zA9 LYS 33 HD2 -0.00 0.01 -0.29 -0.04 1.69 1.37 2o8zA9 LYS 33 HD3 0.00 0.02 -0.07 -0.04 1.68 1.59 2o8zA9 LYS 33 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2o8zA9 LYS 33 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2o8zA9 ASN 34 H -0.00 0.18 -0.15 -0.55 8.53 8.00 2o8zA9 ASN 34 HA -0.03 0.13 0.42 -0.75 4.76 4.52 2o8zA9 ASN 34 HB2 -0.01 -0.03 0.02 -0.04 2.88 2.82 2o8zA9 ASN 34 HB3 -0.01 0.10 -0.05 -0.04 2.79 2.79 2o8zA9 ASN 34 HD21 -0.01 0.00 -0.03 -0.04 7.03 6.95 2o8zA9 ASN 34 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 2o8zA9 ARG 35 H -0.05 0.75 0.36 -0.55 8.46 8.96 2o8zA9 ARG 35 HA -0.05 -0.02 -0.06 -0.75 4.34 3.45 2o8zA9 ARG 35 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.93 2o8zA9 ARG 35 HB3 -0.03 -0.01 0.08 -0.04 1.80 1.80 2o8zA9 ARG 35 HG2 -0.01 0.01 0.00 -0.04 1.67 1.63 2o8zA9 ARG 35 HG3 -0.03 0.02 0.00 -0.04 1.67 1.62 2o8zA9 ARG 35 HD2 -0.02 -0.09 0.02 -0.04 3.22 3.09 2o8zA9 ARG 35 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.12 2o8zA9 LYS 36 H -0.29 0.27 -0.20 -0.55 8.42 7.66 2o8zA9 LYS 36 HA -0.14 -0.01 0.45 -0.75 4.32 3.87 2o8zA9 LYS 36 HB2 -0.14 -0.05 0.03 -0.04 1.87 1.66 2o8zA9 LYS 36 HB3 -0.38 0.10 0.12 -0.04 1.79 1.58 2o8zA9 LYS 36 HG2 -0.10 0.08 -0.08 -0.04 1.46 1.31 2o8zA9 LYS 36 HG3 -0.07 -0.04 -0.22 -0.04 1.46 1.09 2o8zA9 LYS 36 HD2 -0.08 -0.04 -0.01 -0.04 1.69 1.53 2o8zA9 LYS 36 HD3 -0.03 0.03 0.09 -0.04 1.68 1.72 2o8zA9 LYS 36 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2o8zA9 LYS 36 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2o8zA9 LEU 37 H -0.07 0.80 -0.23 -0.55 8.37 8.33 2o8zA9 LEU 37 HA -0.04 0.03 -0.10 -0.75 4.35 3.48 2o8zA9 LEU 37 HB2 -0.02 -0.04 0.02 -0.04 1.64 1.56 2o8zA9 LEU 37 HB3 -0.04 0.26 0.17 -0.04 1.64 2.00 2o8zA9 LEU 37 HG -0.03 0.33 0.10 -0.04 1.64 2.00 2o8zA9 LEU 37 HD13 -0.02 -0.02 0.08 -0.04 0.93 0.93 2o8zA9 LEU 37 HD23 -0.02 0.00 0.09 -0.04 0.89 0.93 2o8zA9 MET 38 H -0.02 0.06 0.14 -0.55 8.47 8.11 2o8zA9 MET 38 HA -0.01 0.18 0.60 -0.75 4.52 4.53 2o8zA9 MET 38 HB2 -0.01 -0.05 0.16 -0.04 2.15 2.20 2o8zA9 MET 38 HB3 -0.01 0.03 -0.05 -0.04 2.03 1.96 2o8zA9 MET 38 HG2 -0.01 0.01 0.07 -0.04 2.63 2.65 2o8zA9 MET 38 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.54 2o8zA9 MET 38 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 2o8zA9 GLU 39 H -0.02 0.07 0.04 -0.55 8.60 8.15 2o8zA9 GLU 39 HA -0.01 0.09 0.06 -0.75 4.29 3.68 2o8zA9 GLU 39 HB2 -0.01 0.06 0.02 -0.04 2.09 2.11 2o8zA9 GLU 39 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 2o8zA9 GLU 39 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 2o8zA9 GLU 39 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.26 2o8zA9 ILE 40 H -0.03 0.26 -0.11 -0.55 8.25 7.82 2o8zA9 ILE 40 HA -0.02 0.05 0.68 -0.75 4.18 4.14 2o8zA9 ILE 40 HB -0.05 0.14 0.25 -0.04 1.89 2.18 2o8zA9 ILE 40 HG12 -0.02 -0.04 -0.00 -0.04 1.49 1.39 2o8zA9 ILE 40 HG13 -0.04 0.17 -0.03 -0.04 1.21 1.27 2o8zA9 ILE 40 HG23 -0.02 -0.03 -0.05 -0.04 0.93 0.79 2o8zA9 ILE 40 HD13 -0.05 -0.06 -0.22 -0.04 0.88 0.51 2o8zA9 ILE 41 H -0.02 0.27 -0.37 -0.55 8.25 7.58 2o8zA9 ILE 41 HA -0.01 -0.00 -0.23 -0.75 4.18 3.18 2o8zA9 ILE 41 HB -0.01 0.02 0.05 -0.04 1.89 1.91 2o8zA9 ILE 41 HG12 -0.02 0.01 -0.15 -0.04 1.49 1.29 2o8zA9 ILE 41 HG13 -0.02 0.02 0.01 -0.04 1.21 1.18 2o8zA9 ILE 41 HG23 -0.01 -0.03 0.01 -0.04 0.93 0.87 2o8zA9 ILE 41 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.72