data_nef_c30381_6bvw 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 6BVW 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 10 HIS C 1 11 DPN N 1 11 DPN C 1 12 MMO N 1 12 MMO C 1 13 E9M N 1 13 E9M C 1 14 ARG 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 ALA middle . . 4 A 4 SER middle . . 5 A 5 ILE middle . . 6 A 6 PRO middle . true 7 A 7 PRO middle . false 8 A 8 ILE middle . . 9 A 9 CYS middle -HG . 10 A 10 HIS middle -OXT . 11 A 11 DPN middle -H2,-OXT . 12 A 12 MMO middle -H2,-OXT . 13 A 13 E9M middle -OXT true 14 A 14 ARG cyclic -H2,-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 8.457 0.005 A 1 CYS HA H 1 5.660 0.005 A 1 CYS HBy H 1 3.160 0.004 A 1 CYS HBx H 1 2.777 0.005 A 1 CYS CA C 13 55.252 0.000 A 1 CYS CB C 13 50.310 0.010 A 1 CYS N N 15 123.964 0.000 A 2 THR H H 1 8.662 0.002 A 2 THR HA H 1 4.329 0.004 A 2 THR HB H 1 4.450 0.004 A 2 THR HG2% H 1 1.316 0.004 A 2 THR CA C 13 61.552 0.000 A 2 THR CB C 13 70.718 0.000 A 2 THR CG2 C 13 22.156 0.000 A 2 THR N N 15 114.476 0.000 A 3 ALA H H 1 8.441 0.002 A 3 ALA HA H 1 4.486 0.006 A 3 ALA HB% H 1 1.307 0.005 A 3 ALA CA C 13 51.311 0.000 A 3 ALA CB C 13 17.713 0.000 A 3 ALA N N 15 123.664 0.000 A 4 SER H H 1 7.283 0.003 A 4 SER HA H 1 4.286 0.012 A 4 SER HBy H 1 3.820 0.003 A 4 SER HBx H 1 3.684 0.010 A 4 SER CA C 13 57.402 0.000 A 4 SER CB C 13 65.359 0.045 A 4 SER N N 15 113.376 0.000 A 5 ILE H H 1 8.169 0.003 A 5 ILE HA H 1 4.215 0.005 A 5 ILE HB H 1 1.714 0.004 A 5 ILE HD1% H 1 0.750 0.004 A 5 ILE HG1y H 1 1.362 0.005 A 5 ILE HG1x H 1 0.964 0.004 A 5 ILE HG2% H 1 0.773 0.000 A 5 ILE CA C 13 57.760 0.000 A 5 ILE CB C 13 39.434 0.000 A 5 ILE CD1 C 13 12.625 0.000 A 5 ILE CG1 C 13 26.932 0.017 A 5 ILE CG2 C 13 16.997 0.000 A 5 ILE N N 15 119.145 0.000 A 6 PRO HA H 1 5.012 0.005 A 6 PRO HBy H 1 2.371 0.005 A 6 PRO HBx H 1 1.951 0.005 A 6 PRO HDy H 1 3.537 0.004 A 6 PRO HDx H 1 3.438 0.004 A 6 PRO HGy H 1 1.875 0.002 A 6 PRO HGx H 1 1.766 0.007 A 6 PRO CA C 13 62.209 0.000 A 6 PRO CB C 13 33.019 0.012 A 6 PRO CD C 13 49.892 0.015 A 6 PRO CG C 13 24.711 0.000 A 7 PRO HA H 1 4.130 0.006 A 7 PRO HBy H 1 2.353 0.005 A 7 PRO HBx H 1 1.727 0.005 A 7 PRO HDy H 1 3.719 0.006 A 7 PRO HDx H 1 3.611 0.006 A 7 PRO HGx H 1 2.014 0.005 A 7 PRO HGy H 1 2.014 0.005 A 7 PRO CA C 13 63.313 0.000 A 7 PRO CB C 13 32.640 0.012 A 7 PRO CD C 13 50.639 0.015 A 7 PRO CG C 13 27.109 0.000 A 8 ILE H H 1 7.686 0.003 A 8 ILE HA H 1 4.218 0.003 A 8 ILE HB H 1 1.812 0.003 A 8 ILE HD1% H 1 0.715 0.012 A 8 ILE HG1y H 1 1.355 0.013 A 8 ILE HG1x H 1 1.053 0.003 A 8 ILE HG2% H 1 0.667 0.004 A 8 ILE CB C 13 38.094 0.000 A 8 ILE CD1 C 13 11.945 0.000 A 8 ILE CG1 C 13 26.801 0.008 A 8 ILE CG2 C 13 17.104 0.000 A 8 ILE N N 15 122.230 0.000 A 9 CYS H H 1 8.893 0.005 A 9 CYS HA H 1 5.303 0.006 A 9 CYS HBy H 1 2.539 0.005 A 9 CYS HBx H 1 2.336 0.005 A 9 CYS CA C 13 55.461 0.000 A 9 CYS CB C 13 46.876 0.000 A 9 CYS N N 15 125.631 0.000 A 10 HIS H H 1 8.923 0.003 A 10 HIS HA H 1 4.787 0.007 A 10 HIS HBy H 1 3.303 0.005 A 10 HIS HBx H 1 2.883 0.008 A 10 HIS HD2 H 1 7.030 0.004 A 10 HIS HE1 H 1 8.448 0.000 A 10 HIS CB C 13 29.988 0.010 A 10 HIS N N 15 118.045 0.000 A 11 DPN H H 1 7.728 0.004 A 11 DPN HA H 1 4.876 0.011 A 11 DPN HBy H 1 3.052 0.008 A 11 DPN HBx H 1 2.812 0.011 A 11 DPN HDy H 1 6.816 0.005 A 11 DPN HEy H 1 7.270 0.001 A 11 DPN CA C 13 54.476 0.000 A 11 DPN CB C 13 37.612 0.000 A 11 DPN N N 15 120.196 0.000 A 12 MMO HA H 1 4.242 0.004 A 12 MMO HCBy H 1 1.285 0.006 A 12 MMO HCBx H 1 -0.047 0.003 A 12 MMO HCDy H 1 2.688 0.015 A 12 MMO HCDx H 1 2.664 0.009 A 12 MMO HCGy H 1 0.607 0.004 A 12 MMO HCGx H 1 -0.441 0.004 A 12 MMO HE H 1 6.859 0.005 A 12 MMO CA C 13 55.640 0.000 A 12 MMO CB C 13 28.315 0.048 A 12 MMO CD C 13 43.236 0.012 A 12 MMO CG C 13 26.917 0.032 A 12 MMO N N 15 2.896 0.000 A 12 MMO NE N 15 119.795 0.000 A 13 E9M HA H 1 5.198 0.013 A 13 E9M HBx H 1 3.132 0.013 A 13 E9M HBy H 1 3.174 0.014 A 13 E9M HD1 H 1 7.119 0.003 A 13 E9M HE1 H 1 10.179 0.003 A 13 E9M HE3 H 1 7.428 0.004 A 13 E9M HZ2 H 1 7.443 0.004 A 13 E9M CA C 13 62.985 0.000 A 13 E9M CB C 13 27.140 0.000 A 13 E9M N N 15 2.866 0.000 A 14 ARG H H 1 7.472 0.005 A 14 ARG HA H 1 4.527 0.002 A 14 ARG HBy H 1 1.697 0.010 A 14 ARG HBx H 1 1.484 0.010 A 14 ARG HDx H 1 3.087 0.002 A 14 ARG HDy H 1 3.087 0.002 A 14 ARG HE H 1 7.172 0.004 A 14 ARG HGx H 1 1.437 0.006 A 14 ARG HGy H 1 1.437 0.006 A 14 ARG CA C 13 55.431 0.000 A 14 ARG CB C 13 29.426 0.065 A 14 ARG CD C 13 43.271 0.000 A 14 ARG CG C 13 26.969 0.000 A 14 ARG N N 15 126.498 0.000 A 14 ARG NE N 15 119.262 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 4 SER HA A 5 ILE H 1.0 0.0 3.13 2 2 A 2 THR H A 2 THR HG2% 1.0 0.0 3.32 3 3 A 2 THR H A 2 THR HB 1.0 0.0 4.09 4 4 A 2 THR HG2% A 2 THR HA 1.0 0.0 3.25 5 5 A 2 THR H A 1 CYS HA 1.0 0.0 2.81 6 6 A 5 ILE H A 5 ILE HB 1.0 0.0 3.45 7 7 A 5 ILE H A 5 ILE HG1x 1.0 0.0 4.91 8 8 A 5 ILE H A 5 ILE HG1y 1.0 0.0 4.91 9 9 A 5 ILE H A 5 ILE HD1% 1.0 0.0 5.01 10 10 A 2 THR HA A 3 ALA H 1.0 0.0 2.82 11 11 A 2 THR HG2% A 3 ALA H 1.0 0.0 3.27 12 12 A 3 ALA H A 3 ALA HB% 1.0 0.0 3.48 13 13 A 3 ALA HB% A 4 SER H 1.0 0.0 4.27 14 14 A 8 ILE HA A 8 ILE HG1x 1.0 0.0 4.16 15 15 A 8 ILE HA A 8 ILE HG1y 1.0 0.0 4.16 16 16 A 8 ILE HA A 8 ILE HD1% 1.0 0.0 4.00 17 17 A 8 ILE HA A 8 ILE HG2% 1.0 0.0 3.49 18 18 A 5 ILE HA A 5 ILE HG1x 1.0 0.0 4.08 19 19 A 5 ILE HA A 5 ILE HG1y 1.0 0.0 4.08 20 20 A 5 ILE HD1% A 5 ILE HA 1.0 0.0 3.06 21 21 A 7 PRO HA A 8 ILE H 1.0 0.0 2.98 22 22 A 8 ILE H A 8 ILE HB 1.0 0.0 3.96 23 23 A 8 ILE H A 7 PRO HBy 1.0 0.0 4.64 24 24 A 8 ILE H A 7 PRO HBx 1.0 0.0 4.64 25 25 A 5 ILE HB A 7 PRO HDy 1.0 0.0 5.11 26 26 A 7 PRO HDy A 6 PRO HA 1.0 0.0 3.06 27 27 A 6 PRO HA A 7 PRO HDx 1.0 0.0 3.17 28 28 A 5 ILE HA A 6 PRO HA 1.0 0.0 2.84 29 29 A 5 ILE HD1% A 6 PRO HA 1.0 0.0 3.33 30 30 A 5 ILE HA A 7 PRO HDy 1.0 0.0 3.87 31 31 A 5 ILE HA A 7 PRO HDx 1.0 0.0 4.42 32 32 A 1 CYS HA A 9 CYS HA 1.0 0.0 2.89 33 33 A 9 CYS H A 9 CYS HBy 1.0 0.0 4.09 34 34 A 9 CYS H A 9 CYS HBx 1.0 0.0 4.09 35 35 A 8 ILE HA A 9 CYS H 1.0 0.0 2.81 36 36 A 8 ILE HG2% A 8 ILE H 1.0 0.0 4.73 37 37 A 8 ILE HD1% A 8 ILE H 1.0 0.0 4.75 38 38 A 8 ILE H A 8 ILE HG1y 1.0 0.0 4.95 39 39 A 8 ILE HG2% A 9 CYS H 1.0 0.0 4.13 40 40 A 8 ILE HD1% A 9 CYS H 1.0 0.0 5.19 41 41 A 8 ILE HB A 9 CYS H 1.0 0.0 4.94 42 42 A 9 CYS HA A 10 HIS H 1.0 0.0 2.77 43 43 A 14 ARG H A 14 ARG HBx 1.0 0.0 3.90 44 44 A 14 ARG H A 14 ARG HBy 1.0 0.0 3.90 45 45 A 14 ARG H A 14 ARG HGx 1.0 0.0 3.72 46 45 A 14 ARG H A 14 ARG HGy 1.0 0.0 3.72 47 46 A 3 ALA H A 8 ILE HG2% 1.0 0.0 5.50 48 47 A 3 ALA H A 8 ILE HD1% 1.0 0.0 5.50 49 48 A 10 HIS H A 14 ARG HBx 1.0 0.0 4.88 50 49 A 10 HIS H A 14 ARG HBy 1.0 0.0 4.88 51 50 A 10 HIS H A 14 ARG H 1.0 0.0 4.45 52 51 A 2 THR H A 8 ILE H 1.0 0.0 3.60 53 52 A 2 THR H A 8 ILE HD1% 1.0 0.0 5.50 54 53 A 14 ARG HA A 14 ARG HGx 1.0 0.0 3.68 55 53 A 14 ARG HGy A 14 ARG HA 1.0 0.0 3.68 56 54 A 5 ILE H A 5 ILE HG2% 1.0 0.0 4.44 57 55 A 14 ARG H A 12 MMO HA 1.0 0.0 4.11 58 56 A 8 ILE H A 8 ILE HG1x 1.0 0.0 4.95 59 57 A 2 THR HG2% A 8 ILE H 1.0 0.0 4.74 60 58 A 2 THR H A 9 CYS HA 1.0 0.0 3.96 61 59 A 1 CYS HA A 9 CYS HBx 1.0 0.0 4.66 62 59 A 1 CYS HA A 9 CYS HBy 1.0 0.0 4.66 63 60 A 2 THR H A 1 CYS HBy 1.0 0.0 3.40 64 60 A 2 THR H A 1 CYS HBx 1.0 0.0 3.40 65 61 A 2 THR H A 7 PRO HBy 1.0 0.0 5.34 66 61 A 2 THR H A 7 PRO HBx 1.0 0.0 5.34 67 62 A 4 SER H A 4 SER HBy 1.0 0.0 3.59 68 62 A 4 SER H A 4 SER HBx 1.0 0.0 3.59 69 63 A 5 ILE H A 4 SER HBy 1.0 0.0 3.25 70 63 A 5 ILE H A 4 SER HBx 1.0 0.0 3.25 71 64 A 5 ILE H A 5 ILE HG1y 1.0 0.0 4.18 72 64 A 5 ILE H A 5 ILE HG1x 1.0 0.0 4.18 73 65 A 7 PRO HDx A 6 PRO HBy 1.0 0.0 3.38 74 65 A 7 PRO HDx A 6 PRO HBx 1.0 0.0 3.38 75 66 A 7 PRO HDy A 6 PRO HBy 1.0 0.0 4.38 76 66 A 7 PRO HDy A 6 PRO HBx 1.0 0.0 4.38 77 67 A 8 ILE H A 7 PRO HBy 1.0 0.0 3.98 78 67 A 8 ILE H A 7 PRO HBx 1.0 0.0 3.98 79 68 A 8 ILE H A 8 ILE HG1y 1.0 0.0 4.17 80 68 A 8 ILE H A 8 ILE HG1x 1.0 0.0 4.17 81 69 A 8 ILE HA A 8 ILE HG1y 1.0 0.0 3.65 82 69 A 8 ILE HA A 8 ILE HG1x 1.0 0.0 3.65 83 70 A 9 CYS H A 9 CYS HBx 1.0 0.0 3.22 84 70 A 9 CYS H A 9 CYS HBy 1.0 0.0 3.22 85 71 A 10 HIS H A 9 CYS HBx 1.0 0.0 3.55 86 71 A 10 HIS H A 9 CYS HBy 1.0 0.0 3.55 87 72 A 10 HIS H A 10 HIS HBy 1.0 0.0 3.38 88 72 A 10 HIS H A 10 HIS HBx 1.0 0.0 3.38 89 73 A 10 HIS H A 14 ARG HBx 1.0 0.0 4.22 90 73 A 10 HIS H A 14 ARG HBy 1.0 0.0 4.22 91 74 A 14 ARG H A 14 ARG HBx 1.0 0.0 3.32 92 74 A 14 ARG H A 14 ARG HBy 1.0 0.0 3.32 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 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 1 CYS N A 1 CYS CA A 1 CYS CB A 1 CYS SG 1.0 -90.0 -30.0 CHI1 2 2 A 3 ALA C A 4 SER N A 4 SER CA A 4 SER C 1.0 -115.2 -47.2 PHI 3 3 A 4 SER N A 4 SER CA A 4 SER C A 5 ILE N 1.0 120.8 179.6 PSI 4 4 A 4 SER C A 5 ILE N A 5 ILE CA A 5 ILE C 1.0 -143.8 -53.6 PHI 5 5 A 5 ILE N A 5 ILE CA A 5 ILE C A 6 PRO N 1.0 105.7 172.5 PSI 6 6 A 6 PRO N A 6 PRO CA A 6 PRO C A 7 PRO N 1.0 129.5 169.5 PSI 7 7 A 7 PRO N A 7 PRO CA A 7 PRO C A 8 ILE N 1.0 112.0 174.8 PSI 8 8 A 7 PRO C A 8 ILE N A 8 ILE CA A 8 ILE C 1.0 -138.9 -25.9 PHI 9 9 A 8 ILE N A 8 ILE CA A 8 ILE C A 9 CYS N 1.0 112.7 152.7 PSI 10 10 A 8 ILE C A 9 CYS N A 9 CYS CA A 9 CYS C 1.0 -156.6 -96.6 PHI 11 11 A 9 CYS N A 9 CYS CA A 9 CYS C A 10 HIS N 1.0 109.3 191.1 PSI 12 12 A 9 CYS N A 9 CYS CA A 9 CYS CB A 9 CYS SG 1.0 -90.0 -30.0 CHI1 13 13 A 10 HIS N A 10 HIS CA A 10 HIS CB A 10 HIS CG 1.0 30.0 90.0 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 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 1 ppm . . 11.9705 . . . . 2 ppm . . 100 . . . . 3 ppm . . 35 . . . . stop_ save_