data_nef_c30382_6bvx save_entry_information _nef_nmr_meta_data.sf_category nef_nmr_meta_data _nef_nmr_meta_data.sf_framecode entry_information _nef_nmr_meta_data.format_name nmr_exchange_format _nef_nmr_meta_data.format_version 1.1 _nef_nmr_meta_data.program_name . _nef_nmr_meta_data.program_version . _nef_nmr_meta_data.creation_date . _nef_nmr_meta_data.uuid . _nef_nmr_meta_data.coordinate_file_name . loop_ _nef_related_entries.database_name _nef_related_entries.database_accession_code PDB 6BVX stop_ save_ save_assembly _nef_molecular_system.sf_category nef_molecular_system _nef_molecular_system.sf_framecode assembly loop_ _nef_covalent_links.chain_code_1 _nef_covalent_links.sequence_code_1 _nef_covalent_links.residue_name_1 _nef_covalent_links.atom_name_1 _nef_covalent_links.chain_code_2 _nef_covalent_links.sequence_code_2 _nef_covalent_links.residue_name_2 _nef_covalent_links.atom_name_2 1 1 CYS SG 1 9 CYS SG 1 3 HIS C 1 4 DPN N 1 4 DPN C 1 5 MMO N 1 5 MMO C 1 6 TRP N 1 14 ARG C 1 1 CYS N stop_ loop_ _nef_sequence.index _nef_sequence.chain_code _nef_sequence.sequence_code _nef_sequence.residue_name _nef_sequence.linking _nef_sequence.residue_variant _nef_sequence.cis_peptide 1 A 1 CYS cyclic -HG,-H2 . 2 A 2 THR middle . . 3 A 3 HIS middle -OXT . 4 A 4 DPN middle -H2,-OXT . 5 A 5 MMO middle -H2,-OXT . 6 A 6 TRP middle -H2 . 7 A 7 PRO middle . false 8 A 8 ILE middle . . 9 A 9 CYS middle -HG . 10 A 10 PHE middle . . 11 A 11 PRO middle . false 12 A 12 ASP middle . . 13 A 13 GLY middle . false 14 A 14 ARG cyclic -OXT . stop_ save_ save_assigned_chemical_shifts_1 _nef_chemical_shift_list.sf_category nef_chemical_shift_list _nef_chemical_shift_list.sf_framecode assigned_chemical_shifts_1 loop_ _nef_chemical_shift.chain_code _nef_chemical_shift.sequence_code _nef_chemical_shift.residue_name _nef_chemical_shift.atom_name _nef_chemical_shift.element _nef_chemical_shift.isotope_number _nef_chemical_shift.value _nef_chemical_shift.value_uncertainty A 1 CYS H1 H 1 8.364 0.008 A 1 CYS HA H 1 5.684 0.007 A 1 CYS HBy H 1 2.921 0.004 A 1 CYS HBx H 1 2.798 0.004 A 1 CYS CA C 13 55.558 0.000 A 1 CYS CB C 13 48.903 0.000 A 1 CYS N N 15 119.871 0.000 A 2 THR H H 1 8.947 0.003 A 2 THR HA H 1 4.298 0.009 A 2 THR HB H 1 4.410 0.006 A 2 THR HG2% H 1 1.296 0.003 A 2 THR CA C 13 65.288 0.000 A 2 THR CB C 13 69.728 0.000 A 2 THR CG2 C 13 22.495 0.000 A 2 THR N N 15 114.240 0.000 A 3 HIS H H 1 8.328 0.003 A 3 HIS HA H 1 4.722 0.004 A 3 HIS HBy H 1 2.993 0.006 A 3 HIS HBx H 1 2.845 0.007 A 3 HIS HD2 H 1 7.016 0.001 A 3 HIS HE1 H 1 8.505 0.000 A 3 HIS CB C 13 30.932 0.012 A 3 HIS N N 15 115.139 0.000 A 4 DPN H H 1 8.637 0.005 A 4 DPN HA H 1 5.169 0.004 A 4 DPN HBx H 1 2.857 0.011 A 4 DPN HDy H 1 7.147 0.002 A 4 DPN HEy H 1 7.235 0.000 A 4 DPN CA C 13 53.780 0.000 A 4 DPN CB C 13 40.693 0.000 A 4 DPN N N 15 124.502 0.000 A 5 MMO HA H 1 4.134 0.005 A 5 MMO HCBy H 1 1.036 0.007 A 5 MMO HCBx H 1 0.869 0.005 A 5 MMO HCDx H 1 2.696 0.005 A 5 MMO HCGx H 1 0.666 0.003 A 5 MMO HE H 1 6.802 0.003 A 5 MMO CA C 13 60.747 0.000 A 5 MMO CB C 13 28.001 0.012 A 5 MMO CG C 13 27.596 0.000 A 5 MMO N N 15 2.743 0.000 A 5 MMO NE N 15 119.704 0.000 A 6 TRP H H 1 8.056 0.006 A 6 TRP HA H 1 4.535 0.004 A 6 TRP HBy H 1 3.160 0.006 A 6 TRP HBx H 1 3.041 0.005 A 6 TRP HD1 H 1 7.087 0.004 A 6 TRP HE1 H 1 9.964 0.000 A 6 TRP HE3 H 1 7.531 0.004 A 6 TRP HZ2 H 1 7.387 0.000 A 6 TRP HZ3 H 1 7.055 0.000 A 6 TRP CA C 13 55.678 0.000 A 6 TRP CB C 13 27.352 0.012 A 6 TRP N N 15 119.204 0.000 A 6 TRP NE1 N 15 128.467 0.000 A 7 PRO HA H 1 3.987 0.004 A 7 PRO HBy H 1 1.918 0.003 A 7 PRO HBx H 1 1.678 0.005 A 7 PRO HDy H 1 3.512 0.002 A 7 PRO HDx H 1 3.389 0.003 A 7 PRO HGy H 1 1.888 0.002 A 7 PRO HGx H 1 1.783 0.002 A 7 PRO CA C 13 63.246 0.000 A 7 PRO CB C 13 32.518 0.036 A 7 PRO CD C 13 50.284 0.012 A 7 PRO CG C 13 27.388 0.024 A 8 ILE H H 1 7.998 0.002 A 8 ILE HA H 1 4.177 0.004 A 8 ILE HB H 1 1.556 0.004 A 8 ILE HD1% H 1 0.506 0.008 A 8 ILE HG1y H 1 1.283 0.008 A 8 ILE HG1x H 1 0.895 0.003 A 8 ILE HG2% H 1 0.691 0.010 A 8 ILE CA C 13 59.882 0.000 A 8 ILE CB C 13 41.011 0.000 A 8 ILE CD1 C 13 17.401 0.000 A 8 ILE CG1 C 13 26.896 0.012 A 8 ILE N N 15 121.470 0.000 A 9 CYS H H 1 8.252 0.003 A 9 CYS HA H 1 5.231 0.010 A 9 CYS HBy H 1 2.801 0.005 A 9 CYS HBx H 1 2.731 0.003 A 9 CYS CA C 13 55.389 0.000 A 9 CYS CB C 13 46.320 0.012 A 9 CYS N N 15 121.137 0.000 A 10 PHE H H 1 8.819 0.013 A 10 PHE HA H 1 4.767 0.012 A 10 PHE HBy H 1 3.297 0.002 A 10 PHE HBx H 1 2.966 0.016 A 10 PHE HDx H 1 7.201 0.005 A 10 PHE HDy H 1 7.201 0.005 A 10 PHE CA C 13 56.783 0.000 A 10 PHE CB C 13 38.843 0.000 A 10 PHE N N 15 122.736 0.000 A 11 PRO HA H 1 4.321 0.010 A 11 PRO HBy H 1 2.373 0.005 A 11 PRO HBx H 1 1.916 0.007 A 11 PRO HDx H 1 3.966 0.006 A 11 PRO HDy H 1 3.966 0.006 A 11 PRO HGy H 1 2.117 0.007 A 11 PRO HGx H 1 2.011 0.006 A 11 PRO CA C 13 61.372 0.000 A 11 PRO CB C 13 31.701 0.012 A 11 PRO CD C 13 51.089 0.000 A 11 PRO CG C 13 27.689 0.012 A 12 ASP H H 1 7.790 0.004 A 12 ASP HA H 1 4.469 0.004 A 12 ASP HBy H 1 3.087 0.006 A 12 ASP HBx H 1 2.731 0.001 A 12 ASP CA C 13 53.035 0.000 A 13 GLY H H 1 8.357 0.010 A 13 GLY HAx H 1 3.678 0.007 A 13 GLY HAy H 1 4.258 0.013 A 13 GLY CA C 13 45.203 0.000 A 13 GLY N N 15 108.509 0.000 A 14 ARG H H 1 7.675 0.003 A 14 ARG HA H 1 4.349 0.007 A 14 ARG HBy H 1 1.881 0.006 A 14 ARG HBx H 1 1.801 0.006 A 14 ARG HDx H 1 3.096 0.003 A 14 ARG HDy H 1 3.096 0.003 A 14 ARG HE H 1 7.389 0.002 A 14 ARG HGx H 1 1.503 0.008 A 14 ARG HGy H 1 1.503 0.008 A 14 ARG CA C 13 56.134 0.000 A 14 ARG CB C 13 30.890 0.010 A 14 ARG CD C 13 43.287 0.000 A 14 ARG CG C 13 27.653 0.000 stop_ save_ save_CNS/XPLOR_distance_constraints_2 _nef_distance_restraint_list.sf_category nef_distance_restraint_list _nef_distance_restraint_list.sf_framecode CNS/XPLOR_distance_constraints_2 _nef_distance_restraint_list.restraint_origin noe _nef_distance_restraint_list.potential_type square-well-parabolic loop_ _nef_distance_restraint.index _nef_distance_restraint.restraint_id _nef_distance_restraint.chain_code_1 _nef_distance_restraint.sequence_code_1 _nef_distance_restraint.residue_name_1 _nef_distance_restraint.atom_name_1 _nef_distance_restraint.chain_code_2 _nef_distance_restraint.sequence_code_2 _nef_distance_restraint.residue_name_2 _nef_distance_restraint.atom_name_2 _nef_distance_restraint.weight _nef_distance_restraint.lower_limit _nef_distance_restraint.upper_limit 1 1 A 2 THR H A 2 THR HG2% 1.0 0.0 3.68 2 2 A 14 ARG H A 14 ARG HBx 1.0 0.0 3.83 3 3 A 14 ARG H A 14 ARG HBy 1.0 0.0 3.83 4 4 A 14 ARG H A 14 ARG HGx 1.0 0.0 4.22 5 4 A 14 ARG H A 14 ARG HGy 1.0 0.0 4.22 6 5 A 8 ILE H A 8 ILE HB 1.0 0.0 4.00 7 6 A 8 ILE H A 8 ILE HD1% 1.0 0.0 4.67 8 7 A 5 MMO HA A 6 TRP H 1.0 0.0 3.31 9 8 A 2 THR HG2% A 2 THR HA 1.0 0.0 3.50 10 9 A 8 ILE H A 7 PRO HBx 1.0 0.0 4.63 11 10 A 8 ILE H A 7 PRO HBy 1.0 0.0 4.63 12 11 A 6 TRP H A 7 PRO HDy 1.0 0.0 4.18 13 12 A 6 TRP H A 7 PRO HDx 1.0 0.0 4.18 14 13 A 8 ILE H A 7 PRO HA 1.0 0.0 2.93 15 14 A 2 THR HG2% A 8 ILE H 1.0 0.0 4.94 16 15 A 8 ILE HA A 8 ILE HG2% 1.0 0.0 4.16 17 16 A 8 ILE HB A 8 ILE HD1% 1.0 0.0 3.75 18 17 A 8 ILE HD1% A 9 CYS H 1.0 0.0 4.41 19 18 A 9 CYS H A 8 ILE HG1x 1.0 0.0 5.32 20 19 A 8 ILE HB A 9 CYS H 1.0 0.0 4.26 21 20 A 8 ILE HA A 9 CYS H 1.0 0.0 2.95 22 21 A 9 CYS H A 9 CYS HBx 1.0 0.0 4.00 23 22 A 9 CYS H A 9 CYS HBy 1.0 0.0 4.00 24 23 A 9 CYS HA A 10 PHE H 1.0 0.0 2.91 25 24 A 6 TRP HA A 7 PRO HDx 1.0 0.0 3.87 26 25 A 6 TRP HA A 7 PRO HDy 1.0 0.0 3.87 27 26 A 10 PHE HA A 11 PRO HDx 1.0 0.0 2.85 28 26 A 10 PHE HA A 11 PRO HDy 1.0 0.0 2.85 29 27 A 12 ASP H A 11 PRO HDx 1.0 0.0 4.23 30 27 A 11 PRO HDy A 12 ASP H 1.0 0.0 4.23 31 28 A 12 ASP H A 10 PHE HBx 1.0 0.0 4.07 32 29 A 12 ASP H A 10 PHE HBy 1.0 0.0 4.07 33 30 A 10 PHE H A 10 PHE HD% 1.0 0.0 4.72 34 31 A 10 PHE HA A 10 PHE HD% 1.0 0.0 4.29 35 32 A 14 ARG HA A 14 ARG HGx 1.0 0.0 4.07 36 32 A 14 ARG HGy A 14 ARG HA 1.0 0.0 4.07 37 33 A 10 PHE HD% A 11 PRO HDx 1.0 0.0 3.96 38 33 A 11 PRO HDy A 10 PHE HD% 1.0 0.0 3.96 39 34 A 2 THR H A 1 CYS HA 1.0 0.0 2.99 40 35 A 10 PHE H A 1 CYS HA 1.0 0.0 4.06 41 36 A 2 THR H A 8 ILE H 1.0 0.0 3.76 42 37 A 12 ASP H A 13 GLY H 1.0 0.0 3.81 43 38 A 14 ARG H A 13 GLY H 1.0 0.0 3.72 44 39 A 9 CYS HA A 1 CYS HA 1.0 0.0 3.08 45 40 A 9 CYS H A 8 ILE HG1y 1.0 0.0 5.32 46 41 A 10 PHE HD% A 14 ARG HBx 1.0 0.0 4.73 47 42 A 10 PHE HD% A 14 ARG HBy 1.0 0.0 4.73 48 43 A 8 ILE HD1% A 8 ILE HA 1.0 0.0 4.23 49 44 A 2 THR HA A 3 HIS H 1.0 0.0 3.03 50 45 A 3 HIS H A 2 THR HB 1.0 0.0 3.44 51 46 A 6 TRP HA A 6 TRP HE3 1.0 0.0 4.65 52 47 A 6 TRP HA A 6 TRP HD1 1.0 0.0 4.48 53 48 A 2 THR H A 9 CYS HA 1.0 0.0 4.48 54 49 A 2 THR HG2% A 3 HIS H 1.0 0.0 4.47 55 50 A 2 THR H A 8 ILE HD1% 1.0 0.0 5.50 56 51 A 2 THR H A 8 ILE HB 1.0 0.0 5.50 57 52 A 10 PHE HD% A 14 ARG HGx 1.0 0.0 5.11 58 52 A 14 ARG HGy A 10 PHE HD% 1.0 0.0 5.11 59 53 A 2 THR H A 1 CYS HBy 1.0 0.0 3.67 60 53 A 2 THR H A 1 CYS HBx 1.0 0.0 3.67 61 54 A 3 HIS H A 3 HIS HBy 1.0 0.0 3.65 62 54 A 3 HIS H A 3 HIS HBx 1.0 0.0 3.65 63 55 A 5 MMO HA A 7 PRO HDy 1.0 0.0 4.19 64 55 A 5 MMO HA A 7 PRO HDx 1.0 0.0 4.19 65 56 A 6 TRP H A 7 PRO HDy 1.0 0.0 3.45 66 56 A 6 TRP H A 7 PRO HDx 1.0 0.0 3.45 67 57 A 6 TRP HA A 7 PRO HDy 1.0 0.0 3.24 68 57 A 6 TRP HA A 7 PRO HDx 1.0 0.0 3.24 69 58 A 6 TRP HE3 A 6 TRP HBy 1.0 0.0 3.55 70 58 A 6 TRP HE3 A 6 TRP HBx 1.0 0.0 3.55 71 59 A 8 ILE H A 8 ILE HG1x 1.0 0.0 4.26 72 59 A 8 ILE H A 8 ILE HG1y 1.0 0.0 4.26 73 60 A 8 ILE HG2% A 8 ILE HG1x 1.0 0.0 2.91 74 60 A 8 ILE HG2% A 8 ILE HG1y 1.0 0.0 2.91 75 61 A 9 CYS H A 8 ILE HG1x 1.0 0.0 4.67 76 61 A 9 CYS H A 8 ILE HG1y 1.0 0.0 4.67 77 62 A 9 CYS H A 9 CYS HBx 1.0 0.0 3.37 78 62 A 9 CYS H A 9 CYS HBy 1.0 0.0 3.37 79 63 A 10 PHE H A 9 CYS HBx 1.0 0.0 3.66 80 63 A 10 PHE H A 9 CYS HBy 1.0 0.0 3.66 81 64 A 10 PHE H A 10 PHE HBy 1.0 0.0 3.17 82 64 A 10 PHE H A 10 PHE HBx 1.0 0.0 3.17 83 65 A 10 PHE HBx A 11 PRO HDx 1.0 0.0 3.23 84 65 A 10 PHE HBy A 11 PRO HDx 1.0 0.0 3.23 85 65 A 11 PRO HDy A 10 PHE HBy 1.0 0.0 3.23 86 65 A 11 PRO HDy A 10 PHE HBx 1.0 0.0 3.23 87 66 A 12 ASP H A 10 PHE HBy 1.0 0.0 3.51 88 66 A 12 ASP H A 10 PHE HBx 1.0 0.0 3.51 89 67 A 10 PHE HD% A 14 ARG HBy 1.0 0.0 4.04 90 67 A 10 PHE HD% A 14 ARG HBx 1.0 0.0 4.04 91 68 A 12 ASP H A 11 PRO HBy 1.0 0.0 3.93 92 68 A 12 ASP H A 11 PRO HBx 1.0 0.0 3.93 93 69 A 12 ASP H A 12 ASP HBy 1.0 0.0 3.43 94 69 A 12 ASP H A 12 ASP HBx 1.0 0.0 3.43 95 70 A 14 ARG H A 14 ARG HBy 1.0 0.0 3.24 96 70 A 14 ARG H A 14 ARG HBx 1.0 0.0 3.24 97 71 A 14 ARG HE A 14 ARG HBy 1.0 0.0 4.45 98 71 A 14 ARG HBx A 14 ARG HE 1.0 0.0 4.45 stop_ save_ save_CNS/XPLOR_distance_constraints_4 _nef_distance_restraint_list.sf_category nef_distance_restraint_list _nef_distance_restraint_list.sf_framecode CNS/XPLOR_distance_constraints_4 _nef_distance_restraint_list.restraint_origin hbond _nef_distance_restraint_list.potential_type square-well-parabolic loop_ _nef_distance_restraint.index _nef_distance_restraint.restraint_id _nef_distance_restraint.chain_code_1 _nef_distance_restraint.sequence_code_1 _nef_distance_restraint.residue_name_1 _nef_distance_restraint.atom_name_1 _nef_distance_restraint.chain_code_2 _nef_distance_restraint.sequence_code_2 _nef_distance_restraint.residue_name_2 _nef_distance_restraint.atom_name_2 _nef_distance_restraint.weight _nef_distance_restraint.lower_limit _nef_distance_restraint.upper_limit 1 1 A 2 THR H A 8 ILE O 1.0 0.0 2.3 2 2 A 8 ILE O A 2 THR N 1.0 0.0 3.3 3 3 A 10 PHE H A 14 ARG O 1.0 0.0 2.3 4 4 A 14 ARG O A 10 PHE N 1.0 0.0 3.3 stop_ save_ save_CNS/XPLOR_dihedral_3 _nef_dihedral_restraint_list.sf_category nef_dihedral_restraint_list _nef_dihedral_restraint_list.sf_framecode CNS/XPLOR_dihedral_3 _nef_dihedral_restraint_list.potential_type square-well-parabolic _nef_dihedral_restraint_list.restraint_origin . loop_ _nef_dihedral_restraint.index _nef_dihedral_restraint.restraint_id _nef_dihedral_restraint.chain_code_1 _nef_dihedral_restraint.sequence_code_1 _nef_dihedral_restraint.residue_name_1 _nef_dihedral_restraint.atom_name_1 _nef_dihedral_restraint.chain_code_2 _nef_dihedral_restraint.sequence_code_2 _nef_dihedral_restraint.residue_name_2 _nef_dihedral_restraint.atom_name_2 _nef_dihedral_restraint.chain_code_3 _nef_dihedral_restraint.sequence_code_3 _nef_dihedral_restraint.residue_name_3 _nef_dihedral_restraint.atom_name_3 _nef_dihedral_restraint.chain_code_4 _nef_dihedral_restraint.sequence_code_4 _nef_dihedral_restraint.residue_name_4 _nef_dihedral_restraint.atom_name_4 _nef_dihedral_restraint.weight _nef_dihedral_restraint.lower_limit _nef_dihedral_restraint.upper_limit _nef_dihedral_restraint.name 1 1 A 8 ILE C A 9 CYS N A 9 CYS CA A 9 CYS C 1.0 -135.0 -75.0 PHI 2 2 A 9 CYS C A 10 PHE N A 10 PHE CA A 10 PHE C 1.0 -150.0 -90.0 PHI 3 3 A 1 CYS C A 2 THR N A 2 THR CA A 2 THR C 1.0 -150.0 -90.0 PHI 4 4 A 7 PRO C A 8 ILE N A 8 ILE CA A 8 ILE C 1.0 -150.0 -90.0 PHI stop_ save_ save_spectral_peak_list_1 _nef_nmr_spectrum.sf_category nef_nmr_spectrum _nef_nmr_spectrum.sf_framecode spectral_peak_list_1 _nef_nmr_spectrum.experiment_classification . _nef_nmr_spectrum.experiment_type . _nef_nmr_spectrum.num_dimensions 3 _nef_nmr_spectrum.chemical_shift_list . loop_ _nef_spectrum_dimension.dimension_id _nef_spectrum_dimension.axis_unit _nef_spectrum_dimension.axis_code _nef_spectrum_dimension.spectrometer_frequency _nef_spectrum_dimension.spectral_width _nef_spectrum_dimension.value_first_point _nef_spectrum_dimension.folding _nef_spectrum_dimension.absolute_peak_positions _nef_spectrum_dimension.is_acquisition 2 ppm . . 11.9705 . . . . 2 ppm . . 100.00 . . . . 2 ppm . . 35.00 . . . . stop_ save_