============================================================================= 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 -0.006 6.299 2.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o8zA15 GLU 30 H 0.03 -0.06 0.17 -0.55 8.60 8.19 2o8zA15 GLU 30 HA 0.03 -0.07 0.24 -0.75 4.29 3.74 2o8zA15 GLU 30 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 2o8zA15 GLU 30 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 2o8zA15 GLU 30 HG2 0.01 0.07 -0.01 -0.04 2.34 2.37 2o8zA15 GLU 30 HG3 0.01 -0.04 -0.04 -0.04 2.34 2.24 2o8zA15 ALA 31 H 0.03 0.16 0.11 -0.55 8.40 8.15 2o8zA15 ALA 31 HA 0.01 0.14 0.49 -0.75 4.34 4.23 2o8zA15 ALA 31 HB3 0.02 0.04 0.08 -0.04 1.41 1.51 2o8zA15 HIS 32 H 0.11 0.05 -0.11 -0.55 8.41 7.91 2o8zA15 HIS 32 HA 0.00 0.08 0.72 -0.75 4.63 4.67 2o8zA15 HIS 32 HB2 0.00 -0.00 0.07 -0.04 3.26 3.29 2o8zA15 HIS 32 HB3 0.00 0.02 -0.03 -0.04 3.20 3.15 2o8zA15 HIS 32 HD2 0.00 0.00 0.01 -0.04 6.97 6.93 2o8zA15 HIS 32 HE1 0.00 0.04 0.00 -0.04 7.75 7.75 2o8zA15 LYS 33 H 0.09 0.02 -0.10 -0.55 8.42 7.88 2o8zA15 LYS 33 HA 0.06 0.12 0.65 -0.75 4.32 4.40 2o8zA15 LYS 33 HB2 0.03 0.02 0.02 -0.04 1.87 1.90 2o8zA15 LYS 33 HB3 0.03 0.04 0.08 -0.04 1.79 1.90 2o8zA15 LYS 33 HG2 0.03 0.05 0.04 -0.04 1.46 1.54 2o8zA15 LYS 33 HG3 0.05 -0.11 0.04 -0.04 1.46 1.41 2o8zA15 LYS 33 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 2o8zA15 LYS 33 HD3 0.03 -0.01 0.07 -0.04 1.68 1.72 2o8zA15 LYS 33 HE2 0.01 0.03 0.02 -0.04 2.99 3.02 2o8zA15 LYS 33 HE3 0.01 -0.00 0.05 -0.04 2.99 3.01 2o8zA15 ASN 34 H 0.02 0.51 0.08 -0.55 8.53 8.59 2o8zA15 ASN 34 HA -0.01 0.08 0.56 -0.75 4.76 4.63 2o8zA15 ASN 34 HB2 0.01 0.17 0.15 -0.04 2.88 3.16 2o8zA15 ASN 34 HB3 -0.00 -0.00 0.06 -0.04 2.79 2.80 2o8zA15 ASN 34 HD21 0.00 -0.00 -0.03 -0.04 7.03 6.97 2o8zA15 ASN 34 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 2o8zA15 ARG 35 H -0.05 0.80 0.26 -0.55 8.46 8.92 2o8zA15 ARG 35 HA -0.04 0.25 0.69 -0.75 4.34 4.49 2o8zA15 ARG 35 HB2 -0.04 0.00 0.14 -0.04 1.90 1.96 2o8zA15 ARG 35 HB3 -0.07 -0.00 0.06 -0.04 1.80 1.75 2o8zA15 ARG 35 HG2 -0.03 0.01 0.02 -0.04 1.67 1.63 2o8zA15 ARG 35 HG3 -0.04 -0.02 0.04 -0.04 1.67 1.61 2o8zA15 ARG 35 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 2o8zA15 ARG 35 HD3 -0.03 0.00 0.06 -0.04 3.22 3.22 2o8zA15 LYS 36 H -0.14 0.23 -0.16 -0.55 8.42 7.80 2o8zA15 LYS 36 HA -0.08 0.04 0.40 -0.75 4.32 3.92 2o8zA15 LYS 36 HB2 -0.02 -0.01 -0.03 -0.04 1.87 1.77 2o8zA15 LYS 36 HB3 -0.06 0.03 0.13 -0.04 1.79 1.85 2o8zA15 LYS 36 HG2 -0.01 -0.03 -0.12 -0.04 1.46 1.27 2o8zA15 LYS 36 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.45 2o8zA15 LYS 36 HD2 0.11 0.03 0.14 -0.04 1.69 1.93 2o8zA15 LYS 36 HD3 0.04 -0.05 0.17 -0.04 1.68 1.80 2o8zA15 LYS 36 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2o8zA15 LYS 36 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 2o8zA15 LEU 37 H -0.02 0.16 -0.43 -0.55 8.37 7.54 2o8zA15 LEU 37 HA -0.00 0.06 -0.20 -0.75 4.35 3.45 2o8zA15 LEU 37 HB2 -0.00 0.01 -0.07 -0.04 1.64 1.54 2o8zA15 LEU 37 HB3 -0.00 0.29 0.14 -0.04 1.64 2.02 2o8zA15 LEU 37 HG -0.01 -0.10 0.18 -0.04 1.64 1.67 2o8zA15 LEU 37 HD13 -0.01 0.02 0.07 -0.04 0.93 0.98 2o8zA15 LEU 37 HD23 -0.01 -0.08 0.18 -0.04 0.89 0.94 2o8zA15 MET 38 H -0.01 0.08 0.16 -0.55 8.47 8.16 2o8zA15 MET 38 HA -0.00 0.15 0.53 -0.75 4.52 4.44 2o8zA15 MET 38 HB2 -0.00 0.01 0.14 -0.04 2.15 2.25 2o8zA15 MET 38 HB3 -0.01 -0.04 0.14 -0.04 2.03 2.09 2o8zA15 MET 38 HG2 -0.00 0.02 0.02 -0.04 2.63 2.63 2o8zA15 MET 38 HG3 -0.00 -0.01 0.00 -0.04 2.56 2.51 2o8zA15 MET 38 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.00 2o8zA15 GLU 39 H -0.01 -0.04 0.12 -0.55 8.60 8.12 2o8zA15 GLU 39 HA -0.01 0.06 0.01 -0.75 4.29 3.59 2o8zA15 GLU 39 HB2 -0.01 0.07 0.00 -0.04 2.09 2.11 2o8zA15 GLU 39 HB3 -0.01 0.00 0.05 -0.04 1.99 1.99 2o8zA15 GLU 39 HG2 -0.01 -0.16 0.12 -0.04 2.34 2.25 2o8zA15 GLU 39 HG3 -0.01 0.09 0.03 -0.04 2.34 2.41 2o8zA15 ILE 40 H -0.03 0.31 -0.11 -0.55 8.25 7.88 2o8zA15 ILE 40 HA -0.02 0.06 0.81 -0.75 4.18 4.27 2o8zA15 ILE 40 HB -0.05 0.16 0.24 -0.04 1.89 2.19 2o8zA15 ILE 40 HG12 -0.03 -0.04 0.04 -0.04 1.49 1.42 2o8zA15 ILE 40 HG13 -0.04 -0.01 -0.03 -0.04 1.21 1.10 2o8zA15 ILE 40 HG23 -0.03 -0.03 -0.12 -0.04 0.93 0.70 2o8zA15 ILE 40 HD13 -0.07 -0.05 -0.15 -0.04 0.88 0.57 2o8zA15 ILE 41 H -0.02 0.35 -0.24 -0.55 8.25 7.80 2o8zA15 ILE 41 HA -0.01 -0.03 0.04 -0.75 4.18 3.44 2o8zA15 ILE 41 HB -0.01 0.11 -0.05 -0.04 1.89 1.91 2o8zA15 ILE 41 HG12 0.00 0.02 -0.01 -0.04 1.49 1.46 2o8zA15 ILE 41 HG13 0.00 -0.07 -0.02 -0.04 1.21 1.07 2o8zA15 ILE 41 HG23 -0.00 -0.02 0.03 -0.04 0.93 0.89 2o8zA15 ILE 41 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64