data_nef_c30419_6ckd 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 6CKD 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 2 CYS SG 1 36 CYS SG 1 11 CYS SG 1 29 CYS SG 1 20 CYS SG 1 33 CYS SG 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 ALA start . . 2 A 2 CYS middle -HG . 3 A 3 LYS middle . . 4 A 4 ASP middle . . 5 A 5 VAL middle . . 6 A 6 PHE middle . . 7 A 7 PRO middle . false 8 A 8 ALA middle . . 9 A 9 ALA middle . . 10 A 10 THR middle . . 11 A 11 CYS middle -HG . 12 A 12 ARG middle . . 13 A 13 HIS middle . . 14 A 14 ALA middle . . 15 A 15 LYS middle . . 16 A 16 SER middle . . 17 A 17 VAL middle . . 18 A 18 GLY middle . false 19 A 19 ASN middle . . 20 A 20 CYS middle -HG . 21 A 21 SER middle . . 22 A 22 SER middle . . 23 A 23 GLU middle . . 24 A 24 LYS middle . . 25 A 25 TYR middle . . 26 A 26 LYS middle . . 27 A 27 ARG middle . . 28 A 28 ASN middle . . 29 A 29 CYS middle -HG . 30 A 30 ALA middle . . 31 A 31 ILE middle . . 32 A 32 THR middle . . 33 A 33 CYS middle -HG . 34 A 34 GLY middle . false 35 A 35 ALA middle . . 36 A 36 CYS end -HG . 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 ALA HA H 1 4.068 0.000 A 1 ALA HB% H 1 1.483 0.000 A 2 CYS H H 1 8.817 0.001 A 2 CYS HA H 1 4.582 0.000 A 2 CYS HBy H 1 3.254 0.000 A 2 CYS HBx H 1 2.944 0.000 A 2 CYS N N 15 121.428 0.000 A 3 LYS H H 1 8.318 0.001 A 3 LYS HA H 1 4.647 0.001 A 3 LYS HBy H 1 1.814 0.000 A 3 LYS HBx H 1 1.691 0.000 A 3 LYS HD2 H 1 1.672 0.000 A 3 LYS HD3 H 1 1.672 0.000 A 3 LYS HE2 H 1 2.969 0.000 A 3 LYS HE3 H 1 2.969 0.000 A 3 LYS HGy H 1 1.413 0.000 A 3 LYS HGx H 1 1.176 0.000 A 3 LYS N N 15 124.270 0.000 A 4 ASP H H 1 8.808 0.001 A 4 ASP HA H 1 4.780 0.001 A 4 ASP HB2 H 1 2.723 0.001 A 4 ASP HB3 H 1 3.127 0.000 A 4 ASP N N 15 122.928 0.000 A 5 VAL H H 1 8.243 0.002 A 5 VAL HA H 1 3.954 0.002 A 5 VAL HB H 1 2.061 0.002 A 5 VAL HGx% H 1 1.064 0.000 A 5 VAL HGy% H 1 1.006 0.000 A 5 VAL N N 15 126.279 0.000 A 6 PHE H H 1 8.083 0.001 A 6 PHE HA H 1 5.235 0.001 A 6 PHE HBy H 1 3.291 0.001 A 6 PHE HBx H 1 3.178 0.002 A 6 PHE HD1 H 1 7.241 0.001 A 6 PHE HD2 H 1 7.241 0.001 A 6 PHE HE1 H 1 7.062 0.001 A 6 PHE HE2 H 1 7.062 0.001 A 6 PHE N N 15 119.262 0.000 A 7 PRO HA H 1 4.525 0.000 A 7 PRO HBy H 1 2.572 0.002 A 7 PRO HBx H 1 1.984 0.001 A 7 PRO HDy H 1 4.041 0.001 A 7 PRO HDx H 1 3.501 0.001 A 7 PRO HG2 H 1 2.145 0.001 A 7 PRO HG3 H 1 2.145 0.001 A 8 ALA H H 1 8.725 0.001 A 8 ALA HA H 1 4.239 0.000 A 8 ALA HB% H 1 1.491 0.001 A 8 ALA N N 15 126.812 0.000 A 9 ALA H H 1 9.176 0.001 A 9 ALA HA H 1 4.085 0.001 A 9 ALA HB% H 1 1.473 0.001 A 9 ALA N N 15 118.012 0.000 A 10 THR H H 1 7.231 0.001 A 10 THR HA H 1 4.086 0.002 A 10 THR HB H 1 4.437 0.001 A 10 THR HG2% H 1 1.282 0.001 A 10 THR N N 15 115.850 0.000 A 11 CYS H H 1 8.427 0.000 A 11 CYS HA H 1 4.781 0.002 A 11 CYS HB2 H 1 2.933 0.003 A 11 CYS HB3 H 1 2.933 0.003 A 11 CYS N N 15 121.787 0.000 A 12 ARG H H 1 9.278 0.001 A 12 ARG HA H 1 3.903 0.000 A 12 ARG HB2 H 1 1.934 0.004 A 12 ARG HB3 H 1 1.934 0.004 A 12 ARG HDx H 1 3.155 0.000 A 12 ARG HDy H 1 3.261 0.002 A 12 ARG HE H 1 7.349 0.002 A 12 ARG HGx H 1 1.631 0.000 A 12 ARG HGy H 1 1.874 0.000 A 12 ARG N N 15 121.490 0.000 A 12 ARG NE N 15 84.1 0.000 A 13 HIS H H 1 7.814 0.001 A 13 HIS HA H 1 4.326 0.001 A 13 HIS HB2 H 1 3.359 0.001 A 13 HIS HB3 H 1 3.358 0.001 A 13 HIS HD2 H 1 7.301 0.000 A 13 HIS HE1 H 1 8.501 0.000 A 13 HIS N N 15 118.454 0.000 A 14 ALA H H 1 8.045 0.001 A 14 ALA HA H 1 3.750 0.001 A 14 ALA HB% H 1 0.854 0.001 A 14 ALA N N 15 121.430 0.000 A 15 LYS H H 1 8.062 0.001 A 15 LYS HA H 1 4.126 0.001 A 15 LYS HB2 H 1 1.937 0.000 A 15 LYS HB3 H 1 1.937 0.000 A 15 LYS HDx H 1 1.592 0.002 A 15 LYS HDy H 1 1.722 0.002 A 15 LYS HEy H 1 3.016 0.001 A 15 LYS HEx H 1 2.899 0.001 A 15 LYS HG2 H 1 1.382 0.000 A 15 LYS HG3 H 1 1.382 0.001 A 15 LYS HZ1 H 1 7.598 0.000 A 15 LYS HZ2 H 1 7.598 0.000 A 15 LYS HZ3 H 1 7.598 0.000 A 15 LYS N N 15 117.531 0.000 A 16 SER H H 1 7.911 0.001 A 16 SER HA H 1 4.217 0.000 A 16 SER HB2 H 1 3.985 0.001 A 16 SER HB3 H 1 3.985 0.001 A 16 SER N N 15 116.252 0.000 A 17 VAL H H 1 7.304 0.002 A 17 VAL HA H 1 4.509 0.001 A 17 VAL HB H 1 2.385 0.001 A 17 VAL HGx% H 1 0.667 0.000 A 17 VAL HGy% H 1 0.621 0.000 A 17 VAL N N 15 111.048 0.000 A 18 GLY H H 1 7.412 0.001 A 18 GLY HAy H 1 4.319 0.001 A 18 GLY HAx H 1 3.998 0.000 A 18 GLY N N 15 107.839 0.000 A 19 ASN H H 1 8.203 0.001 A 19 ASN HA H 1 5.038 0.001 A 19 ASN HB2 H 1 2.110 0.001 A 19 ASN HB3 H 1 2.819 0.001 A 19 ASN HD21 H 1 6.937 0.002 A 19 ASN HD22 H 1 7.049 0.002 A 19 ASN N N 15 116.457 0.000 A 19 ASN ND2 N 15 110.079 0.000 A 20 CYS H H 1 8.611 0.001 A 20 CYS HA H 1 4.556 0.000 A 20 CYS HB2 H 1 3.169 0.000 A 20 CYS HB3 H 1 3.083 0.000 A 20 CYS N N 15 117.421 0.000 A 21 SER H H 1 7.563 0.001 A 21 SER HA H 1 4.361 0.001 A 21 SER HBx H 1 3.923 0.000 A 21 SER HBy H 1 4.051 0.000 A 21 SER N N 15 110.922 0.000 A 22 SER H H 1 7.807 0.001 A 22 SER HA H 1 4.694 0.001 A 22 SER HB2 H 1 4.275 0.001 A 22 SER HB3 H 1 4.275 0.001 A 22 SER HG H 1 5.851 0.000 A 22 SER N N 15 118.095 0.000 A 23 GLU H H 1 9.192 0.001 A 23 GLU HA H 1 3.907 0.001 A 23 GLU HBy H 1 2.121 0.002 A 23 GLU HBx H 1 2.011 0.001 A 23 GLU HG2 H 1 2.325 0.001 A 23 GLU HG3 H 1 2.325 0.001 A 23 GLU N N 15 127.781 0.000 A 24 LYS H H 1 8.377 0.001 A 24 LYS HA H 1 3.838 0.000 A 24 LYS HBy H 1 1.821 0.002 A 24 LYS HBx H 1 1.331 0.001 A 24 LYS HD2 H 1 1.560 0.000 A 24 LYS HD3 H 1 1.560 0.000 A 24 LYS HEy H 1 2.882 0.002 A 24 LYS HEx H 1 2.815 0.000 A 24 LYS HGy H 1 1.104 0.000 A 24 LYS HGx H 1 0.486 0.001 A 24 LYS N N 15 116.904 0.000 A 25 TYR H H 1 7.121 0.001 A 25 TYR HA H 1 4.075 0.002 A 25 TYR HB2 H 1 3.099 0.001 A 25 TYR HB3 H 1 2.943 0.000 A 25 TYR HD1 H 1 7.262 0.000 A 25 TYR HD2 H 1 7.262 0.000 A 25 TYR HE1 H 1 6.873 0.001 A 25 TYR HE2 H 1 6.873 0.001 A 25 TYR N N 15 116.273 0.000 A 26 LYS H H 1 8.381 0.001 A 26 LYS HA H 1 3.637 0.001 A 26 LYS HBy H 1 1.803 0.000 A 26 LYS HBx H 1 1.666 0.000 A 26 LYS HD2 H 1 1.593 0.000 A 26 LYS HD3 H 1 1.593 0.000 A 26 LYS HE2 H 1 2.910 0.001 A 26 LYS HE3 H 1 2.910 0.001 A 26 LYS HG2 H 1 1.252 0.000 A 26 LYS HG3 H 1 1.252 0.000 A 26 LYS N N 15 122.853 0.000 A 27 ARG H H 1 7.724 0.001 A 27 ARG HA H 1 4.101 0.000 A 27 ARG HBy H 1 1.729 0.001 A 27 ARG HBx H 1 1.674 0.000 A 27 ARG HD2 H 1 3.108 0.000 A 27 ARG HD3 H 1 3.108 0.000 A 27 ARG HE H 1 7.511 0.001 A 27 ARG HGy H 1 1.656 0.001 A 27 ARG HGx H 1 1.544 0.000 A 27 ARG N N 15 111.757 0.000 A 27 ARG NE N 15 84.8 0.000 A 28 ASN H H 1 7.117 0.001 A 28 ASN HA H 1 4.559 0.000 A 28 ASN HB2 H 1 1.555 0.000 A 28 ASN HB3 H 1 0.872 0.001 A 28 ASN HD21 H 1 6.969 0.002 A 28 ASN HD22 H 1 7.178 0.001 A 28 ASN N N 15 113.368 0.000 A 28 ASN ND2 N 15 115.387 0.002 A 29 CYS H H 1 8.100 0.002 A 29 CYS HA H 1 5.306 0.001 A 29 CYS HB2 H 1 3.434 0.002 A 29 CYS HB3 H 1 3.185 0.001 A 29 CYS N N 15 123.476 0.000 A 30 ALA H H 1 9.294 0.002 A 30 ALA HA H 1 3.985 0.000 A 30 ALA HB% H 1 1.414 0.001 A 30 ALA N N 15 123.715 0.000 A 31 ILE H H 1 7.732 0.001 A 31 ILE HA H 1 4.074 0.002 A 31 ILE HB H 1 1.822 0.001 A 31 ILE HD1% H 1 0.835 0.001 A 31 ILE HG12 H 1 1.137 0.001 A 31 ILE HG13 H 1 1.451 0.000 A 31 ILE HG2% H 1 0.850 0.000 A 31 ILE N N 15 115.212 0.000 A 32 THR H H 1 9.917 0.001 A 32 THR HA H 1 3.795 0.002 A 32 THR HB H 1 3.990 0.001 A 32 THR HG2% H 1 1.056 0.001 A 32 THR N N 15 124.839 0.000 A 33 CYS H H 1 9.267 0.001 A 33 CYS HA H 1 4.850 0.001 A 33 CYS HB2 H 1 2.839 0.001 A 33 CYS HB3 H 1 3.277 0.001 A 33 CYS N N 15 113.494 0.000 A 34 GLY H H 1 7.775 0.001 A 34 GLY HAx H 1 3.916 0.000 A 34 GLY HAy H 1 4.091 0.000 A 34 GLY N N 15 111.740 0.000 A 35 ALA H H 1 9.170 0.001 A 35 ALA HA H 1 4.596 0.000 A 35 ALA HB% H 1 1.375 0.002 A 35 ALA N N 15 123.161 0.000 A 36 CYS H H 1 7.835 0.002 A 36 CYS HA H 1 4.326 0.001 A 36 CYS HB2 H 1 3.071 0.000 A 36 CYS HB3 H 1 3.175 0.000 A 36 CYS N N 15 122.603 0.000 stop_ save_ save_DYANA/DIANA_dihedral_2 _nef_dihedral_restraint_list.sf_category nef_dihedral_restraint_list _nef_dihedral_restraint_list.sf_framecode DYANA/DIANA_dihedral_2 _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 31 ILE C A 32 THR N A 32 THR CA A 32 THR C 1.0 -40.0 270.0 PHI 2 2 A 10 THR C A 11 CYS N A 11 CYS CA A 11 CYS C 1.0 -40.0 270.0 PHI 3 3 A 2 CYS C A 3 LYS N A 3 LYS CA A 3 LYS C 1.0 -80.0 200.0 PHI 4 4 A 4 ASP C A 5 VAL N A 5 VAL CA A 5 VAL C 1.0 -80.0 200.0 PHI 5 5 A 14 ALA C A 15 LYS N A 15 LYS CA A 15 LYS C 1.0 -40.0 270.0 PHI 6 6 A 13 HIS C A 14 ALA N A 14 ALA CA A 14 ALA C 1.0 -40.0 270.0 PHI 7 7 A 15 LYS C A 16 SER N A 16 SER CA A 16 SER C 1.0 -40.0 270.0 PHI 8 8 A 30 ALA C A 31 ILE N A 31 ILE CA A 31 ILE C 1.0 -80.0 200.0 PHI 9 9 A 26 LYS C A 27 ARG N A 27 ARG CA A 27 ARG C 1.0 -40.0 270.0 PHI 10 10 A 28 ASN N A 28 ASN CA A 28 ASN CB A 28 ASN CG 1.0 0.0 240.0 CHI1 11 11 A 19 ASN N A 19 ASN CA A 19 ASN CB A 19 ASN CG 1.0 0.0 240.0 CHI1 12 12 A 33 CYS N A 33 CYS CA A 33 CYS CB A 33 CYS SG 1.0 0.0 240.0 CHI1 13 13 A 20 CYS N A 20 CYS CA A 20 CYS CB A 20 CYS SG 1.0 0.0 240.0 CHI1 14 14 A 4 ASP N A 4 ASP CA A 4 ASP CB A 4 ASP CG 1.0 0.0 240.0 CHI1 15 15 A 25 TYR N A 25 TYR CA A 25 TYR CB A 25 TYR CG 1.0 0.0 240.0 CHI1 16 16 A 29 CYS N A 29 CYS CA A 29 CYS CB A 29 CYS SG 1.0 0.0 240.0 CHI1 17 17 A 36 CYS N A 36 CYS CA A 36 CYS CB A 36 CYS SG 1.0 0.0 240.0 CHI1 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 2 _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 1 ppm . . 13 . folded . . 2 ppm . . 13 . folded . . stop_ save_