data_15565 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human Neuroglobin HelixF ; _BMRB_accession_number 15565 _BMRB_flat_file_name bmr15565.str _Entry_type original _Submission_date 2007-11-27 _Accession_date 2007-11-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'capped Human Neuroglobin HelixF: Acetyl-Nterm, NH2-Cterm' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Codutti Luca . . 2 Esposito Gennaro . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 328 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-09-09 update BMRB 'complete entry citation' 2007-12-06 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational stability of neuroglobin helix F--possible effects on the folding pathway within the globin family' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19674102 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Codutti Luca . . 2 Picotti Paola . . 3 Marin Oriano . . 4 Dewilde Sylvia . . 5 Fogolari Federico . . 6 Corazza Alessandra . . 7 Viglino Paolo . . 8 Moens Luc . . 9 Esposito Gennaro . . 10 Fontana Angelo . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume 276 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5177 _Page_last 5190 _Year 2009 _Details . loop_ _Keyword neuroglobin myoglobin 'heme hexacoordination' 'CD of polypeptides' 'NMR conformational determination' 'limited proteolysis' 'globin folding' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Neuroglobin HelixF' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Neuroglobin HelixF' $Neuroglobin_HelixF stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Neuroglobin_HelixF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Neuroglobin_HelixF _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; XVEDLSSLEEYLASLGRKHR AVGX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 79 ACE 2 80 VAL 3 81 GLU 4 82 ASP 5 83 LEU 6 84 SER 7 85 SER 8 86 LEU 9 87 GLU 10 88 GLU 11 89 TYR 12 90 LEU 13 91 ALA 14 92 SER 15 93 LEU 16 94 GLY 17 95 ARG 18 96 LYS 19 97 HIS 20 98 ARG 21 99 ALA 22 100 VAL 23 101 GLY 24 102 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1OJ6 "Human Brain Neuroglobin Three-Dimensional Structure" 91.67 151 100.00 100.00 7.83e-05 PDB 4MPM "Wild-type Human Neuroglobin" 91.67 151 100.00 100.00 8.67e-05 DBJ BAG37788 "unnamed protein product [Homo sapiens]" 91.67 151 100.00 100.00 8.67e-05 DBJ BAG73440 "neuroglobin [synthetic construct]" 91.67 151 100.00 100.00 8.67e-05 EMBL CAC11133 "neuroglobin [Homo sapiens]" 91.67 151 100.00 100.00 8.67e-05 EMBL CAC12994 "neuroglobin [Homo sapiens]" 91.67 151 100.00 100.00 8.67e-05 EMBL CCJ67600 "neuroglobin [Phocoena phocoena]" 91.67 151 100.00 100.00 9.11e-05 EMBL CCJ67603 "neuroglobin [Balaenoptera acutorostrata]" 91.67 151 100.00 100.00 9.68e-05 GB AAF62557 "unknown [Homo sapiens]" 91.67 151 100.00 100.00 8.67e-05 GB AAF63183 "unknown [Homo sapiens]" 91.67 151 100.00 100.00 8.67e-05 GB AAH32509 "Neuroglobin [Homo sapiens]" 91.67 151 100.00 100.00 8.67e-05 GB AAL98923 "neuroglobin [Homo sapiens]" 91.67 151 100.00 100.00 8.67e-05 GB AAL98924 "neuroglobin [Homo sapiens]" 91.67 151 100.00 100.00 8.67e-05 REF NP_001030585 "neuroglobin [Pan troglodytes]" 91.67 151 100.00 100.00 8.67e-05 REF NP_001030591 "neuroglobin [Macaca mulatta]" 91.67 151 100.00 100.00 7.99e-05 REF NP_067080 "neuroglobin [Homo sapiens]" 91.67 151 100.00 100.00 8.67e-05 REF XP_002825015 "PREDICTED: neuroglobin [Pongo abelii]" 91.67 151 100.00 100.00 8.16e-05 REF XP_003260844 "PREDICTED: neuroglobin [Nomascus leucogenys]" 91.67 151 100.00 100.00 8.67e-05 SP Q3KN66 "RecName: Full=Neuroglobin" 91.67 151 100.00 100.00 8.67e-05 SP Q6WZ20 "RecName: Full=Neuroglobin" 91.67 151 100.00 100.00 7.99e-05 SP Q9NPG2 "RecName: Full=Neuroglobin" 91.67 151 100.00 100.00 8.67e-05 TPE CAJ30481 "TPA: neuroglobin [Pan troglodytes]" 91.67 151 100.00 100.00 8.67e-05 TPE CAJ30482 "TPA: neuroglobin [Macaca mulatta]" 91.67 151 100.00 100.00 7.99e-05 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? O O O . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? N N N . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Neuroglobin_HelixF Human 9606 Eukaryota Metazoa Homo sapiens 'peptides are produced by chemical synthesis' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Neuroglobin_HelixF 'chemical synthesis' . no host . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Human Neuroglobin HelixF at pH 6.3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Neuroglobin_HelixF 1.2 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' dioxane 13 mM 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 70 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Human Neuroglobin HelixF at pH 2.1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Neuroglobin_HelixF 1.2 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' dioxane 13 mM 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 70 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Human Neuroglobin HelixF at pH 6.3 10% TFE' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Neuroglobin_HelixF 1.2 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' dioxane 13 mM 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 70 mM 'natural abundance' TFE 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 2000 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_DISCOVER _Saveframe_category software _Name DISCOVER _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'structure evaluation' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_DQF-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_ROESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _Sample_label $sample_1 save_ save_2D_1H-1H_ROESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _Sample_label $sample_2 save_ save_2D_1H-1H_ROESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 0.01 K pH 6.3 0.01 pH pressure 1 . atm 'ionic strength' 170 1 mM stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details 'Conditions for experiments at low pH' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.1 0.01 pH temperature 298 0.01 K 'ionic strength' 170 1 mM stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 0.01 K pH 6.3 0.01 pH pressure 1 . atm 'ionic strength' 170 1 mM 'dielectric constant' 72.9 1 none stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'reference peak = dioxane' loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio dioxane H 1 'methylene protons' ppm 3.750 internal direct . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H ROESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Neuroglobin HelixF' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 79 2 VAL H H 8.098 0.01 1 2 79 2 VAL HA H 4.076 0.01 1 3 79 2 VAL HB H 2.062 0.01 1 4 79 2 VAL HG1 H 0.924 0.01 2 5 79 2 VAL HG2 H 0.924 0.01 2 6 80 3 GLU H H 8.523 0.01 1 7 80 3 GLU HA H 4.267 0.01 1 8 80 3 GLU HB2 H 2.016 0.01 2 9 80 3 GLU HB3 H 1.914 0.01 2 10 80 3 GLU HG2 H 2.252 0.01 2 11 80 3 GLU HG3 H 2.222 0.01 2 12 81 4 ASP H H 8.300 0.01 1 13 81 4 ASP HA H 4.635 0.01 1 14 81 4 ASP HB2 H 2.770 0.01 2 15 81 4 ASP HB3 H 2.628 0.01 2 16 82 5 LEU H H 8.333 0.01 1 17 82 5 LEU HA H 4.344 0.01 1 18 82 5 LEU HB2 H 1.688 0.01 2 19 82 5 LEU HB3 H 1.688 0.01 2 20 82 5 LEU HD1 H 0.911 0.01 2 21 82 5 LEU HD2 H 0.847 0.01 2 22 82 5 LEU HG H 1.649 0.01 1 23 83 6 SER H H 8.429 0.01 1 24 83 6 SER HA H 4.349 0.01 1 25 83 6 SER HB2 H 3.953 0.01 2 26 83 6 SER HB3 H 3.926 0.01 2 27 84 7 SER H H 8.224 0.01 1 28 84 7 SER HA H 4.477 0.01 1 29 84 7 SER HB2 H 4.010 0.01 2 30 84 7 SER HB3 H 3.941 0.01 2 31 85 8 LEU H H 8.160 0.01 1 32 85 8 LEU HA H 4.335 0.01 1 33 85 8 LEU HB2 H 1.758 0.01 2 34 85 8 LEU HB3 H 1.715 0.01 2 35 85 8 LEU HD1 H 0.979 0.01 2 36 85 8 LEU HD2 H 0.915 0.01 2 37 85 8 LEU HG H 1.667 0.01 1 38 86 9 GLU H H 8.385 0.01 1 39 86 9 GLU HA H 4.021 0.01 1 40 86 9 GLU HB2 H 2.080 0.01 2 41 86 9 GLU HB3 H 2.048 0.01 2 42 86 9 GLU HG2 H 2.349 0.01 2 43 86 9 GLU HG3 H 2.311 0.01 2 44 87 10 GLU H H 8.235 0.01 1 45 87 10 GLU HA H 4.119 0.01 1 46 87 10 GLU HB2 H 2.254 0.01 2 47 87 10 GLU HB3 H 2.075 0.01 2 48 87 10 GLU HG2 H 2.326 0.01 2 49 87 10 GLU HG3 H 2.295 0.01 2 50 88 11 TYR H H 8.116 0.01 1 51 88 11 TYR HA H 4.347 0.01 1 52 88 11 TYR HB2 H 3.208 0.01 2 53 88 11 TYR HB3 H 3.164 0.01 2 54 88 11 TYR HD1 H 7.062 0.01 3 55 88 11 TYR HD2 H 7.062 0.01 3 56 88 11 TYR HE1 H 6.773 0.01 3 57 88 11 TYR HE2 H 6.773 0.01 3 58 89 12 LEU H H 8.508 0.01 1 59 89 12 LEU HA H 3.878 0.01 1 60 89 12 LEU HB2 H 1.828 0.01 2 61 89 12 LEU HB3 H 1.780 0.01 2 62 89 12 LEU HD1 H 0.898 0.01 2 63 89 12 LEU HD2 H 0.898 0.01 2 64 89 12 LEU HG H 1.446 0.01 1 65 90 13 ALA H H 8.053 0.01 1 66 90 13 ALA HA H 4.174 0.01 1 67 90 13 ALA HB H 1.468 0.01 1 68 91 14 SER H H 7.940 0.01 1 69 91 14 SER HA H 4.266 0.01 1 70 91 14 SER HB2 H 3.965 0.01 2 71 91 14 SER HB3 H 3.965 0.01 2 72 92 15 LEU H H 7.566 0.01 1 73 92 15 LEU HA H 4.140 0.01 1 74 92 15 LEU HB2 H 1.624 0.01 2 75 92 15 LEU HB3 H 1.624 0.01 2 76 92 15 LEU HD1 H 0.764 0.01 2 77 92 15 LEU HD2 H 0.721 0.01 2 78 92 15 LEU HG H 1.490 0.01 1 79 93 16 GLY H H 8.015 0.01 1 80 93 16 GLY HA2 H 3.929 0.01 2 81 93 16 GLY HA3 H 3.879 0.01 2 82 94 17 ARG H H 7.822 0.01 1 83 94 17 ARG HA H 4.279 0.01 1 84 94 17 ARG HB2 H 1.836 0.01 2 85 94 17 ARG HB3 H 1.763 0.01 2 86 94 17 ARG HD2 H 3.182 0.01 2 87 94 17 ARG HD3 H 3.182 0.01 2 88 94 17 ARG HG2 H 1.648 0.01 2 89 94 17 ARG HG3 H 1.593 0.01 2 90 94 17 ARG HH21 H 7.266 0.01 1 91 95 18 LYS H H 8.122 0.01 1 92 95 18 LYS HA H 4.228 0.01 1 93 95 18 LYS HB2 H 1.746 0.01 2 94 95 18 LYS HB3 H 1.649 0.01 2 95 95 18 LYS HD2 H 1.424 0.01 2 96 95 18 LYS HD3 H 1.424 0.01 2 97 95 18 LYS HE2 H 2.952 0.01 2 98 95 18 LYS HE3 H 2.952 0.01 2 99 95 18 LYS HG2 H 1.352 0.01 2 100 95 18 LYS HG3 H 1.352 0.01 2 101 96 19 HIS H H 8.305 0.01 1 102 96 19 HIS HA H 4.634 0.01 1 103 96 19 HIS HB2 H 3.195 0.01 2 104 96 19 HIS HB3 H 3.117 0.01 2 105 96 19 HIS HD2 H 7.125 0.01 1 106 96 19 HIS HE1 H 8.185 0.01 1 107 97 20 ARG H H 8.288 0.01 1 108 97 20 ARG HA H 4.285 0.01 1 109 97 20 ARG HB2 H 1.806 0.01 2 110 97 20 ARG HB3 H 1.743 0.01 2 111 97 20 ARG HG2 H 1.614 0.01 2 112 97 20 ARG HG3 H 1.614 0.01 2 113 98 21 ALA H H 8.379 0.01 1 114 98 21 ALA HA H 4.348 0.01 1 115 98 21 ALA HB H 1.392 0.01 1 116 99 22 VAL H H 8.159 0.01 1 117 99 22 VAL HA H 4.110 0.01 1 118 99 22 VAL HB H 2.097 0.01 1 119 99 22 VAL HG1 H 0.954 0.01 2 120 99 22 VAL HG2 H 0.954 0.01 2 121 100 23 GLY H H 8.473 0.01 1 122 100 23 GLY HA2 H 3.903 0.01 2 123 100 23 GLY HA3 H 3.938 0.01 2 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H ROESY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Neuroglobin HelixF' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 79 2 VAL H H 8.142 0.01 1 2 79 2 VAL HA H 4.042 0.01 1 3 79 2 VAL HB H 2.056 0.01 1 4 79 2 VAL HG2 H 0.933 0.01 2 5 80 3 GLU H H 8.437 0.01 1 6 80 3 GLU HA H 4.399 0.01 1 7 80 3 GLU HB2 H 2.084 0.01 2 8 80 3 GLU HB3 H 1.975 0.01 2 9 80 3 GLU HG3 H 2.450 0.01 2 10 81 4 ASP H H 8.432 0.01 1 11 81 4 ASP HA H 4.735 0.01 1 12 81 4 ASP HB2 H 2.967 0.01 2 13 81 4 ASP HB3 H 2.897 0.01 2 14 82 5 LEU H H 8.260 0.01 1 15 82 5 LEU HA H 4.316 0.01 1 16 82 5 LEU HB2 H 1.691 0.01 2 17 82 5 LEU HB3 H 1.643 0.01 2 18 82 5 LEU HD1 H 0.918 0.01 2 19 82 5 LEU HD2 H 0.863 0.01 2 20 83 6 SER H H 8.300 0.01 1 21 83 6 SER HA H 4.375 0.01 1 22 83 6 SER HB2 H 4.026 0.01 2 23 83 6 SER HB3 H 3.931 0.01 2 24 84 7 SER H H 8.239 0.01 1 25 84 7 SER HA H 4.381 0.01 1 26 84 7 SER HB2 H 3.982 0.01 2 27 84 7 SER HB3 H 3.946 0.01 2 28 85 8 LEU H H 8.132 0.01 1 29 85 8 LEU HA H 4.327 0.01 1 30 85 8 LEU HB2 H 1.767 0.01 2 31 85 8 LEU HB3 H 1.706 0.01 2 32 85 8 LEU HD1 H 0.918 0.01 2 33 85 8 LEU HD2 H 0.976 0.01 2 34 85 8 LEU HG H 1.652 0.01 1 35 86 9 GLU H H 8.260 0.01 1 36 86 9 GLU HA H 4.064 0.01 1 37 86 9 GLU HB3 H 2.144 0.01 2 38 86 9 GLU HG3 H 2.549 0.01 2 39 87 10 GLU H H 8.195 0.01 1 40 87 10 GLU HA H 4.145 0.01 1 41 87 10 GLU HB3 H 2.151 0.01 2 42 87 10 GLU HG2 H 2.549 0.01 2 43 87 10 GLU HG3 H 2.494 0.01 2 44 88 11 TYR H H 8.117 0.01 1 45 88 11 TYR HA H 4.358 0.01 1 46 88 11 TYR HB3 H 3.204 0.01 2 47 88 11 TYR HD1 H 7.077 0.01 3 48 88 11 TYR HE1 H 6.788 0.01 3 49 89 12 LEU H H 8.469 0.01 1 50 89 12 LEU HA H 3.892 0.01 1 51 89 12 LEU HB2 H 1.851 0.01 2 52 89 12 LEU HB3 H 1.808 0.01 2 53 89 12 LEU HD2 H 0.900 0.01 2 54 89 12 LEU HG H 1.467 0.01 1 55 90 13 ALA H H 8.073 0.01 1 56 90 13 ALA HA H 4.173 0.01 1 57 90 13 ALA HB H 1.463 0.01 1 58 91 14 SER H H 7.864 0.01 1 59 91 14 SER HA H 4.300 0.01 1 60 91 14 SER HB3 H 3.967 0.01 2 61 92 15 LEU H H 7.554 0.01 1 62 92 15 LEU HA H 4.150 0.01 1 63 92 15 LEU HB3 H 1.653 0.01 2 64 92 15 LEU HD1 H 0.771 0.01 2 65 92 15 LEU HD2 H 0.714 0.01 2 66 92 15 LEU HG H 1.500 0.01 1 67 93 16 GLY H H 8.053 0.01 1 68 93 16 GLY HA3 H 3.924 0.01 2 69 94 17 ARG H H 7.864 0.01 1 70 94 17 ARG HA H 4.300 0.01 1 71 94 17 ARG HB2 H 1.871 0.01 2 72 94 17 ARG HB3 H 1.765 0.01 2 73 94 17 ARG HD3 H 3.200 0.01 2 74 94 17 ARG HE H 7.216 0.01 1 75 94 17 ARG HG3 H 1.642 0.01 2 76 95 18 LYS H H 8.164 0.01 1 77 95 18 LYS HA H 4.251 0.01 1 78 95 18 LYS HB2 H 1.665 0.01 2 79 95 18 LYS HB3 H 1.746 0.01 2 80 95 18 LYS HE3 H 2.993 0.01 2 81 95 18 LYS HG2 H 1.448 0.01 2 82 95 18 LYS HG3 H 1.379 0.01 2 83 95 18 LYS HZ H 7.539 0.01 1 84 96 19 HIS H H 8.429 0.01 1 85 96 19 HIS HA H 4.687 0.01 1 86 96 19 HIS HB2 H 3.268 0.01 2 87 96 19 HIS HB3 H 3.192 0.01 2 88 96 19 HIS HD2 H 7.321 0.01 1 89 96 19 HIS HE1 H 8.631 0.01 1 90 97 20 ARG H H 8.341 0.01 1 91 97 20 ARG HA H 4.311 0.01 1 92 97 20 ARG HB2 H 1.823 0.01 2 93 97 20 ARG HB3 H 1.752 0.01 2 94 97 20 ARG HD3 H 3.218 0.01 2 95 97 20 ARG HE H 7.206 0.01 1 96 97 20 ARG HG3 H 1.627 0.01 2 97 98 21 ALA H H 8.436 0.01 1 98 98 21 ALA HA H 4.373 0.01 1 99 98 21 ALA HB H 1.394 0.01 1 100 99 22 VAL H H 8.190 0.01 1 101 99 22 VAL HA H 4.123 0.01 1 102 99 22 VAL HB H 2.098 0.01 1 103 99 22 VAL HG2 H 0.953 0.01 2 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H ROESY' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_3 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Neuroglobin HelixF' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 79 2 VAL H H 8.061 0.01 1 2 79 2 VAL HA H 4.075 0.01 1 3 79 2 VAL HB H 2.059 0.01 1 4 79 2 VAL HG1 H 0.917 0.01 2 5 79 2 VAL HG2 H 0.917 0.01 2 6 80 3 GLU H H 8.543 0.01 1 7 80 3 GLU HA H 4.260 0.01 1 8 80 3 GLU HB2 H 2.039 0.01 2 9 80 3 GLU HB3 H 1.919 0.01 2 10 80 3 GLU HG2 H 2.241 0.01 2 11 81 4 ASP H H 8.221 0.01 1 12 81 4 ASP HA H 4.652 0.01 1 13 81 4 ASP HB2 H 2.786 0.01 2 14 81 4 ASP HB3 H 2.655 0.01 2 15 82 5 LEU H H 8.332 0.01 1 16 82 5 LEU HA H 4.337 0.01 1 17 82 5 LEU HB2 H 1.674 0.01 2 18 82 5 LEU HB3 H 1.674 0.01 2 19 82 5 LEU HD1 H 0.922 0.01 2 20 82 5 LEU HD2 H 0.847 0.01 2 21 82 5 LEU HG H 1.623 0.01 1 22 83 6 SER H H 8.452 0.01 1 23 83 6 SER HA H 4.342 0.01 1 24 83 6 SER HB2 H 3.965 0.01 2 25 84 7 SER H H 8.189 0.01 1 26 84 7 SER HA H 4.483 0.01 1 27 84 7 SER HB2 H 4.013 0.01 2 28 84 7 SER HB3 H 3.954 0.01 2 29 85 8 LEU H H 8.120 0.01 1 30 85 8 LEU HA H 4.293 0.01 1 31 85 8 LEU HB2 H 1.841 0.01 2 32 85 8 LEU HD1 H 0.987 0.01 2 33 85 8 LEU HD2 H 0.912 0.01 2 34 85 8 LEU HG H 1.679 0.01 1 35 86 9 GLU H H 8.468 0.01 1 36 86 9 GLU HA H 3.951 0.01 1 37 86 9 GLU HB2 H 2.136 0.01 2 38 86 9 GLU HB3 H 2.066 0.01 2 39 86 9 GLU HG2 H 2.313 0.01 2 40 86 9 GLU HG3 H 2.372 0.01 2 41 87 10 GLU H H 8.157 0.01 1 42 87 10 GLU HA H 4.105 0.01 1 43 87 10 GLU HB3 H 2.125 0.01 2 44 87 10 GLU HG2 H 2.302 0.01 2 45 87 10 GLU HG3 H 2.354 0.01 2 46 88 11 TYR H H 8.125 0.01 1 47 88 11 TYR HA H 4.306 0.01 1 48 88 11 TYR HB2 H 3.213 0.01 2 49 88 11 TYR HD1 H 7.031 0.01 3 50 88 11 TYR HD2 H 7.031 0.01 3 51 88 11 TYR HE1 H 6.760 0.01 3 52 88 11 TYR HE2 H 6.760 0.01 3 53 89 12 LEU H H 8.714 0.01 1 54 89 12 LEU HA H 3.839 0.01 1 55 89 12 LEU HB2 H 1.871 0.01 2 56 89 12 LEU HD1 H 0.888 0.01 2 57 89 12 LEU HG H 1.414 0.01 1 58 90 13 ALA H H 8.130 0.01 1 59 90 13 ALA HA H 4.152 0.01 1 60 90 13 ALA HB H 1.493 0.01 1 61 91 14 SER H H 7.949 0.01 1 62 91 14 SER HA H 4.236 0.01 1 63 91 14 SER HB2 H 3.992 0.01 2 64 91 14 SER HB3 H 3.992 0.01 2 65 92 15 LEU H H 7.574 0.01 1 66 92 15 LEU HA H 4.100 0.01 1 67 92 15 LEU HB3 H 1.653 0.01 2 68 92 15 LEU HD2 H 0.708 0.01 2 69 92 15 LEU HG H 1.463 0.01 1 70 93 16 GLY H H 8.002 0.01 1 71 93 16 GLY HA3 H 3.911 0.01 2 72 94 17 ARG H H 7.788 0.01 1 73 94 17 ARG HA H 4.255 0.01 1 74 94 17 ARG HB2 H 1.878 0.01 2 75 94 17 ARG HB3 H 1.795 0.01 2 76 94 17 ARG HD2 H 3.192 0.01 2 77 94 17 ARG HD3 H 3.192 0.01 2 78 94 17 ARG HG2 H 1.608 0.01 2 79 94 17 ARG HG3 H 1.688 0.01 2 80 95 18 LYS H H 8.050 0.01 1 81 95 18 LYS HA H 4.223 0.01 1 82 95 18 LYS HB2 H 1.763 0.01 2 83 95 18 LYS HB3 H 1.650 0.01 2 84 95 18 LYS HD2 H 1.472 0.01 2 85 95 18 LYS HD3 H 1.472 0.01 2 86 95 18 LYS HE2 H 2.912 0.01 2 87 95 18 LYS HE3 H 2.912 0.01 2 88 95 18 LYS HG2 H 1.355 0.01 2 89 95 18 LYS HG3 H 1.355 0.01 2 90 96 19 HIS H H 8.252 0.01 1 91 96 19 HIS HA H 4.617 0.01 1 92 96 19 HIS HB2 H 3.216 0.01 2 93 96 19 HIS HB3 H 3.127 0.01 2 94 96 19 HIS HD2 H 7.155 0.01 1 95 98 21 ALA H H 8.312 0.01 1 96 98 21 ALA HA H 4.354 0.01 1 97 98 21 ALA HB H 1.403 0.01 1 98 99 22 VAL H H 8.082 0.01 1 99 99 22 VAL HA H 4.121 0.01 1 100 99 22 VAL HB H 2.107 0.01 1 101 99 22 VAL HG1 H 0.952 0.01 2 102 99 22 VAL HG2 H 0.952 0.01 2 stop_ save_