data_6230 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for the cyanomet complex of the isolated, tetrameric beta-chain from human adult hemoglobin ; _BMRB_accession_number 6230 _BMRB_flat_file_name bmr6230.str _Entry_type original _Submission_date 2004-06-10 _Accession_date 2004-06-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tran Anh-Tuyet T. . 2 Kolczak Urszula . . 3 'La Mar' Gerd N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 834 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-09-01 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 5809 'human hemglobin A' stop_ _Original_release_date 2004-06-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution 1H NMR study of the active site molecular structure and magnetic properties of the cyanomet complex of the isolated, tetrameric beta-chain from human adult hemoglobin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tran Anh-Tuyet T. . 2 Kolczak Urszula . . 3 'La Mar' Gerd N. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume 1701 _Journal_issue 1-2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 75 _Page_last 87 _Year 2004 _Details . loop_ _Keyword NMR b-chain 'contact shift' 'dipolar shift' 'hemoglobin A' 'magnetic axes' stop_ save_ ################################## # Molecular system description # ################################## save_system_Hb_A _Saveframe_category molecular_system _Mol_system_name 'human hemglobin A' _Abbreviation_common 'Hb A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hemogobin A beta subunit, chain 1' $bHb 'hemogobin A beta subunit, chain 2' $bHb 'hemogobin A beta subunit, chain 3' $bHb 'hemogobin A beta subunit, chain 4' $bHb heme $HEM_ox cyanide $entity_CYN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state tetramer _System_paramagnetic yes _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'hemogobin A beta subunit, chain 1' 1 'hemogobin A beta subunit, chain 2' 1 'hemogobin A beta subunit, chain 3' 1 'hemogobin A beta subunit, chain 4' stop_ loop_ _Biological_function 'oxygen carrier' 'oxygen transport' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_bHb _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human adult hemoglobin' _Abbreviation_common 'Hb A' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 146 _Mol_residue_sequence ; VHLTPEEKSAVTALWGKVNV DEVGGEALGRLLVVYPWTQR FFESFGDLSTPDAVMGNPKV KAHGKKVLGAFSDGLAHLDN LKGTFATLSELHCDKLHVDP ENFRLLGNVLVCVLAHHFGK EFTPPVQAAYQKVVAGVANA LAHKYH ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 HIS 3 LEU 4 THR 5 PRO 6 GLU 7 GLU 8 LYS 9 SER 10 ALA 11 VAL 12 THR 13 ALA 14 LEU 15 TRP 16 GLY 17 LYS 18 VAL 19 ASN 20 VAL 21 ASP 22 GLU 23 VAL 24 GLY 25 GLY 26 GLU 27 ALA 28 LEU 29 GLY 30 ARG 31 LEU 32 LEU 33 VAL 34 VAL 35 TYR 36 PRO 37 TRP 38 THR 39 GLN 40 ARG 41 PHE 42 PHE 43 GLU 44 SER 45 PHE 46 GLY 47 ASP 48 LEU 49 SER 50 THR 51 PRO 52 ASP 53 ALA 54 VAL 55 MET 56 GLY 57 ASN 58 PRO 59 LYS 60 VAL 61 LYS 62 ALA 63 HIS 64 GLY 65 LYS 66 LYS 67 VAL 68 LEU 69 GLY 70 ALA 71 PHE 72 SER 73 ASP 74 GLY 75 LEU 76 ALA 77 HIS 78 LEU 79 ASP 80 ASN 81 LEU 82 LYS 83 GLY 84 THR 85 PHE 86 ALA 87 THR 88 LEU 89 SER 90 GLU 91 LEU 92 HIS 93 CYS 94 ASP 95 LYS 96 LEU 97 HIS 98 VAL 99 ASP 100 PRO 101 GLU 102 ASN 103 PHE 104 ARG 105 LEU 106 LEU 107 GLY 108 ASN 109 VAL 110 LEU 111 VAL 112 CYS 113 VAL 114 LEU 115 ALA 116 HIS 117 HIS 118 PHE 119 GLY 120 LYS 121 GLU 122 PHE 123 THR 124 PRO 125 PRO 126 VAL 127 GLN 128 ALA 129 ALA 130 TYR 131 GLN 132 LYS 133 VAL 134 VAL 135 ALA 136 GLY 137 VAL 138 ALA 139 ASN 140 ALA 141 LEU 142 ALA 143 HIS 144 LYS 145 TYR 146 HIS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 BMRB 1053 'hemoglobin A beta chain' 100.00 146 100.00 100.00 1.21e-79 BMRB 1102 'hemoglobin A beta chain' 100.00 146 100.00 100.00 1.21e-79 BMRB 2006 'hemoglobin A beta chain' 100.00 146 100.00 100.00 1.21e-79 BMRB 2708 'hemoglobin A beta chain' 100.00 146 100.00 100.00 1.21e-79 BMRB 2710 'hemoglobin A beta chain' 100.00 146 100.00 100.00 1.21e-79 BMRB 5856 'globin subunit beta' 100.00 146 100.00 100.00 1.21e-79 BMRB 7125 'beta chain' 100.00 146 100.00 100.00 1.21e-79 BMRB 908 'hemoglobin A beta chain' 100.00 146 100.00 100.00 1.21e-79 PDB 1A00 'Hemoglobin (Val Beta1 Met, Trp Beta37 Tyr) Mutant' 100.00 146 98.63 100.00 1.03e-78 PDB 1A01 'Hemoglobin (Val Beta1 Met, Trp Beta37 Ala) Mutant' 100.00 146 98.63 99.32 3.46e-78 PDB 1A0U 'Hemoglobin (Val Beta1 Met) Mutant' 100.00 146 99.32 100.00 2.22e-79 PDB 1A0Z 'Hemoglobin (Val Beta1 Met) Mutant' 100.00 146 99.32 100.00 2.22e-79 PDB 1A3N 'Deoxy Human Hemoglobin' 100.00 146 100.00 100.00 1.21e-79 PDB 1A3O 'Artificial Mutant (Alpha Y42h) Of Deoxy Hemoglobin' 100.00 146 100.00 100.00 1.21e-79 PDB 1ABW 'Deoxy Rhb1.1 (Recombinant Hemoglobin)' 100.00 146 98.63 99.32 1.19e-78 PDB 1ABY 'Cyanomet Rhb1.1 (Recombinant Hemoglobin)' 100.00 146 98.63 99.32 1.19e-78 PDB 1AJ9 'R-State Human Carbonmonoxyhemoglobin Alpha-A53s' 100.00 146 100.00 100.00 1.21e-79 PDB 1B86 'Human Deoxyhaemoglobin-2,3-Diphosphoglycerate Complex' 100.00 146 100.00 100.00 1.21e-79 PDB 1BAB ; Hemoglobin Thionville: An Alpha-Chain Variant With A Substitution Of A Glutamate For Valine At Na-1 And Having An Acetylated Methionine Nh2 Terminus ; 100.00 146 100.00 100.00 1.21e-79 PDB 1BBB 'A Third Quaternary Structure Of Human Hemoglobin A At 1.7- Angstroms Resolution' 100.00 146 100.00 100.00 1.21e-79 PDB 1BIJ 'Crosslinked, Deoxy Human Hemoglobin A' 100.00 146 100.00 100.00 1.21e-79 PDB 1BUW 'Crystal Structure Of S-Nitroso-Nitrosyl Human Hemoglobin A' 100.00 146 99.32 99.32 1.66e-78 PDB 1BZ0 'Hemoglobin A (Human, Deoxy, High Salt)' 100.00 146 100.00 100.00 1.21e-79 PDB 1BZ1 'Hemoglobin (Alpha + Met) Variant' 100.00 146 100.00 100.00 1.21e-79 PDB 1BZZ 'Hemoglobin (Alpha V1m) Mutant' 100.00 146 100.00 100.00 1.21e-79 PDB 1C7B 'Deoxy Rhb1.0 (Recombinant Hemoglobin)' 100.00 146 98.63 99.32 1.19e-78 PDB 1C7C 'Deoxy Rhb1.1 (Recombinant Hemoglobin)' 100.00 146 98.63 99.32 1.19e-78 PDB 1C7D 'Deoxy Rhb1.2 (Recombinant Hemoglobin)' 100.00 146 98.63 99.32 1.19e-78 PDB 1CBL ; The 1.9 Angstrom Structure Of Deoxy-Beta4 Hemoglobin: Analysis Of The Partitioning Of Quaternary-Associated And Ligand-Induced Changes In Tertiary Structure ; 100.00 146 100.00 100.00 1.21e-79 PDB 1CBM ; The 1.8 Angstrom Structure Of Carbonmonoxy-Beta4 Hemoglobin: Analysis Of A Homotetramer With The R Quaternary Structure Of Liganded Alpha2beta2 Hemoglobin ; 100.00 146 100.00 100.00 1.21e-79 PDB 1CLS 'Cross-Linked Human Hemoglobin Deoxy' 100.00 146 100.00 100.00 1.21e-79 PDB 1CMY 'The Mutation Beta99 Asp-Tyr Stabilizes Y-A New, Composite Quaternary State Of Human Hemoglobin' 100.00 146 99.32 99.32 1.34e-78 PDB 1COH 'Structure Of Haemoglobin In The Deoxy Quaternary State With Ligand Bound At The Alpha Haems' 100.00 146 100.00 100.00 1.21e-79 PDB 1DKE 'Ni Beta Heme Human Hemoglobin' 100.00 146 100.00 100.00 1.21e-79 PDB 1DXT 'High-Resolution X-Ray Study Of Deoxy Recombinant Human Hemoglobins Synthesized From Beta-Globins Having Mutated Amino Termini' 100.00 147 100.00 100.00 1.13e-79 PDB 1DXU 'High-Resolution X-Ray Study Of Deoxy Recombinant Human Hemoglobins Synthesized From Beta-Globins Having Mutated Amino Termini' 100.00 146 99.32 100.00 2.22e-79 PDB 1DXV 'High-Resolution X-Ray Study Of Deoxy Recombinant Human Hemoglobins Synthesized From Beta-Globins Having Mutated Amino Termini' 99.32 146 100.00 100.00 2.92e-79 PDB 1FN3 'Crystal Structure Of Nickel Reconstituted Hemoglobin-A Case For Permanent, T-State Hemoglobin' 100.00 146 100.00 100.00 1.21e-79 PDB 1G9V 'High Resolution Crystal Structure Of Deoxy Hemoglobin Complexed With A Potent Allosteric Effector' 100.00 146 100.00 100.00 1.21e-79 PDB 1GBU 'Deoxy (Beta-(C93a,C112g)) Human Hemoglobin' 100.00 146 98.63 98.63 1.43e-77 PDB 1GBV '(Alpha-Oxy, Beta-(C112g)deoxy) T-State Human Hemoglobin' 100.00 146 99.32 99.32 2.30e-78 PDB 1GLI 'Deoxyhemoglobin T38w (Alpha Chains), V1g (Alpha And Beta Chains)' 100.00 146 99.32 100.00 2.22e-79 PDB 1GZX 'Oxy T State Haemoglobin: Oxygen Bound At All Four Haems' 100.00 146 100.00 100.00 1.21e-79 PDB 1HAB 'Crosslinked Haemoglobin' 100.00 146 100.00 100.00 1.21e-79 PDB 1HAC 'Crosslinked Haemoglobin' 100.00 146 100.00 100.00 1.21e-79 PDB 1HBA ; High-Resolution X-Ray Study Of Deoxyhemoglobin Rothschild 37beta Trp-> Arg: A Mutation That Creates An Intersubunit Chloride-Binding Site ; 100.00 146 99.32 99.32 2.10e-78 PDB 1HBB ; High-Resolution X-Ray Study Of Deoxyhemoglobin Rothschild 37beta Trp-> Arg: A Mutation That Creates An Intersubunit Chloride-Binding Site ; 100.00 146 100.00 100.00 1.21e-79 PDB 1HBS 'Refined Crystal Structure Of Deoxyhemoglobin S. I. Restrained Least-Squares Refinement At 3.0-Angstroms Resolution' 100.00 146 99.32 99.32 9.02e-79 PDB 1HCO 'The Structure Of Human Carbonmonoxy Haemoglobin At 2.7 Angstroms Resolution' 100.00 146 100.00 100.00 1.21e-79 PDB 1HDB ; Analysis Of The Crystal Structure, Molecular Modeling And Infrared Spectroscopy Of The Distal Beta-Heme Pocket Valine67(E11)-Threonine Mutation Of Hemoglobin ; 100.00 146 99.32 99.32 2.85e-79 PDB 1HGA ; High Resolution Crystal Structures And Comparisons Of T State Deoxyhaemoglobin And Two Liganded T-State Haemoglobins: T(Alpha-Oxy)haemoglobin And T(Met)haemoglobin ; 100.00 146 100.00 100.00 1.21e-79 PDB 1HGB ; High Resolution Crystal Structures And Comparisons Of T State Deoxyhaemoglobin And Two Liganded T-State Haemoglobins: T(Alpha-Oxy)haemoglobin And T(Met)haemoglobin ; 100.00 146 100.00 100.00 1.21e-79 PDB 1HGC ; High Resolution Crystal Structures And Comparisons Of T State Deoxyhaemoglobin And Two Liganded T-State Haemoglobins: T(Alpha-Oxy)haemoglobin And T(Met)haemoglobin ; 100.00 146 100.00 100.00 1.21e-79 PDB 1HHO 'Structure Of Human Oxyhaemoglobin At 2.1 Angstroms Resolution' 100.00 146 100.00 100.00 1.21e-79 PDB 1IRD 'Crystal Structure Of Human Carbonmonoxy-Haemoglobin At 1.25 A Resolution' 100.00 146 100.00 100.00 1.21e-79 PDB 1J3Y ; Direct Observation Of Photolysis-Induced Tertiary Structural Changes In Human Hemoglobin; Crystal Structure Of Alpha(Fe)-Beta(Ni) Hemoglobin (Laser Photolysed) ; 100.00 146 100.00 100.00 1.21e-79 PDB 1J3Z ; Direct Observation Of Photolysis-Induced Tertiary Structural Changes In Human Haemoglobin; Crystal Structure Of Alpha(Fe-Co)-Beta(Ni) Hemoglobin (Laser Unphotolysed) ; 100.00 146 100.00 100.00 1.21e-79 PDB 1J40 ; Direct Observation Of Photolysis-Induced Tertiary Structural Changes In Human Haemoglobin; Crystal Structure Of Alpha(Ni)-Beta(Fe-Co) Hemoglobin (Laser Unphotolysed) ; 100.00 146 100.00 100.00 1.21e-79 PDB 1J41 ; Direct Observation Of Photolysis-Induced Tertiary Structural Changes In Human Haemoglobin; Crystal Structure Of Alpha(Ni)-Beta(Fe) Hemoglobin (Laser Photolysed) ; 100.00 146 100.00 100.00 1.21e-79 PDB 1J7S 'Crystal Structure Of Deoxy Hbalphayq, A Mutant Of Hba' 100.00 146 99.32 100.00 2.22e-79 PDB 1JY7 'The Structure Of Human Methemoglobin. The Variation Of A Theme' 100.00 146 100.00 100.00 1.21e-79 PDB 1K0Y ; X-Ray Crystallographic Analyses Of Symmetrical Allosteric Effectors Of Hemoglobin. Compounds Designed To Link Primary And Secondary Binding Sites ; 100.00 146 100.00 100.00 1.21e-79 PDB 1K1K 'Structure Of Mutant Human Carbonmonoxyhemoglobin C (Beta E6k) At 2.0 Angstrom Resolution In Phosphate Buffer.' 100.00 146 99.32 100.00 4.08e-79 PDB 1KD2 'Crystal Structure Of Human Deoxyhemoglobin In Absence Of Any Anions' 100.00 146 100.00 100.00 1.21e-79 PDB 1LFL 'Deoxy Hemoglobin (90% Relative Humidity)' 100.00 146 100.00 100.00 1.21e-79 PDB 1LFQ 'Oxy Hemoglobin (93% Relative Humidity)' 100.00 146 100.00 100.00 1.21e-79 PDB 1LFT 'Oxy Hemoglobin (90% Relative Humidity)' 100.00 146 100.00 100.00 1.21e-79 PDB 1LFV 'Oxy Hemoglobin (88% Relative Humidity)' 100.00 146 100.00 100.00 1.21e-79 PDB 1LFY 'Oxy Hemoglobin (84% Relative Humidity)' 100.00 146 100.00 100.00 1.21e-79 PDB 1LFZ 'Oxy Hemoglobin (25% Methanol)' 100.00 146 100.00 100.00 1.21e-79 PDB 1LJW 'Crystal Structure Of Human Carbonmonoxy Hemoglobin At 2.16 A: A Snapshot Of The Allosteric Transition' 100.00 146 100.00 100.00 1.21e-79 PDB 1M9P ; Crystalline Human Carbonmonoxy Hemoglobin C Exhibits The R2 Quaternary State At Neutral Ph In The Presence Of Polyethylene Glycol: The 2.1 Angstrom Resolution Crystal Structure ; 100.00 146 99.32 100.00 4.08e-79 PDB 1MKO 'A Fourth Quaternary Structure Of Human Hemoglobin A At 2.18 A Resolution' 100.00 146 100.00 100.00 1.21e-79 PDB 1NEJ ; Crystalline Human Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Exhibits The R2 Quaternary State At Neutral Ph In The Presence Of Polyethylene Glycol: The 2.1 Angstrom Resolution Crystal Structure ; 100.00 146 99.32 99.32 9.02e-79 PDB 1NIH 'Structure Of Deoxy-Quaternary Haemoglobin With Liganded Beta Subunits' 100.00 146 100.00 100.00 1.21e-79 PDB 1NQP 'Crystal Structure Of Human Hemoglobin E At 1.73 A Resolution' 100.00 146 99.32 100.00 4.08e-79 PDB 1O1I 'Cyanomet Hemoglobin (A-Gly-C:v1m,L29f,H58q; B,D:v1m,L106w)' 100.00 146 98.63 99.32 1.94e-78 PDB 1O1J 'Deoxy Hemoglobin (A-Gly-C:v1m,L29f,H58q; B,D:v1m,L106w)' 100.00 146 98.63 99.32 1.94e-78 PDB 1O1K 'Deoxy Hemoglobin (A,C:v1m; B,D:v1m,V67w)' 100.00 146 98.63 99.32 2.28e-78 PDB 1O1L 'Deoxy Hemoglobin (A-Gly-C:v1m,L29w,H58q; B,D:v1m)' 100.00 146 99.32 100.00 2.22e-79 PDB 1O1M 'Deoxy Hemoglobin (A-Glyglygly-C:v1m,L29f,H58q B,D:v1m,V67w)' 100.00 146 98.63 99.32 2.28e-78 PDB 1O1N 'Deoxy Hemoglobin (A-Glyglygly-C:v1m,L29w; B,D:v1m)' 100.00 146 99.32 100.00 2.22e-79 PDB 1O1O 'Deoxy Hemoglobin (A,C:v1m,V62l; B,D:v1m,V67l)' 100.00 146 98.63 100.00 5.16e-79 PDB 1QSH ; Magnesium(Ii)-And Zinc(Ii)-Protoporphyrin Ix's Stabilize The Lowest Oxygen Affinity State Of Human Hemoglobin Even More Strongly Than Deoxyheme ; 100.00 146 100.00 100.00 1.21e-79 PDB 1QSI ; Magnesium(Ii)-And Zinc(Ii)-Protoporphyrin Ix's Stabilize The Lowest Oxygen Affinity State Of Human Hemoglobin Even More Strongly Than Deoxyheme ; 100.00 146 100.00 100.00 1.21e-79 PDB 1QXD 'Structural Basis For The Potent Antisickling Effect Of A Novel Class Of 5-Membered Heterocyclic Aldehydic Compounds' 100.00 146 100.00 100.00 1.21e-79 PDB 1QXE 'Structural Basis For The Potent Antisickling Effect Of A Novel Class Of 5-Membered Heterocyclic Aldehydic Compounds' 100.00 146 100.00 100.00 1.21e-79 PDB 1R1X 'Crystal Structure Of Oxy-Human Hemoglobin Bassett At 2.15 Angstrom' 100.00 146 100.00 100.00 1.21e-79 PDB 1R1Y 'Crystal Structure Of Deoxy-Human Hemoglobin Bassett At 1.8 Angstrom' 100.00 146 100.00 100.00 1.21e-79 PDB 1RPS ; Crystallographic Analysis Of The Interaction Of Nitric Oxide With Quaternary-T Human Hemoglobin. Hemoglobin Exposed To No Under Anerobic Conditions ; 100.00 146 100.00 100.00 1.21e-79 PDB 1RQ3 'Crystallographic Analysis Of The Interaction Of Nitric Oxide With Quaternary-T Human Deoxyhemoglobin, Deoxyhemoglobin' 100.00 146 100.00 100.00 1.21e-79 PDB 1RQ4 ; Crystallographic Analysis Of The Interaction Of Nitric Oxide With Quaternary-T Human Hemoglobin, Hemoglobin Exposed To No Under Aerobic Conditions ; 100.00 146 99.32 99.32 1.66e-78 PDB 1RQA ; Crystallographic Analysis Of The Interaction Of Nitric Oxide With Quaternary-T Human Hemoglobin. Beta W73e Hemoglobin Exposed To No Under Anaerobic Conditions ; 100.00 146 98.63 99.32 4.63e-78 PDB 1RVW 'R State Human Hemoglobin [alpha V96w], Carbonmonoxy' 100.00 146 100.00 100.00 1.21e-79 PDB 1SDK 'Cross-Linked, Carbonmonoxy Hemoglobin A' 100.00 146 100.00 100.00 1.21e-79 PDB 1SDL 'Cross-Linked, Carbonmonoxy Hemoglobin A' 100.00 146 100.00 100.00 1.21e-79 PDB 1THB 'Refinement Of A Partially Oxygenated T State Haemoglobin At 1.5 Angstroms Resolution' 100.00 146 100.00 100.00 1.21e-79 PDB 1UIW 'Crystal Structures Of Unliganded And Half-Liganded Human Hemoglobin Derivatives Cross-Linked Between Lys 82beta1 And Lys 82beta2' 100.00 146 100.00 100.00 1.21e-79 PDB 1VWT 'T State Human Hemoglobin [alpha V96w], Alpha Aquomet, Beta Deoxy' 100.00 146 100.00 100.00 1.21e-79 PDB 1XXT 'The T-To-T High Transitions In Human Hemoglobin: Wild-Type Deoxy Hb A (Low Salt, One Test Set)' 100.00 146 100.00 100.00 1.21e-79 PDB 1XY0 'T-To-Thigh Transitions In Human Hemoglobin: Alphak40g Deoxy Low-Salt' 100.00 146 100.00 100.00 1.21e-79 PDB 1XYE 'T-To-Thigh Transitions In Human Hemoglobin: Alpha Y42a Deoxy Low Salt' 100.00 146 100.00 100.00 1.21e-79 PDB 1XZ2 'Wild-Type Hemoglobin Deoxy No-Salt' 100.00 146 100.00 100.00 1.21e-79 PDB 1XZ4 ; Intersubunit Interactions Associated With Tyr42alpha Stabilize The Quaternary-T Tetramer But Are Not Major Quaternary Constraints In Deoxyhemoglobin: Alphay42a Deoxyhemoglobin No-Salt ; 100.00 146 100.00 100.00 1.21e-79 PDB 1XZ5 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphal91a Deoxy Low-Salt' 100.00 146 100.00 100.00 1.21e-79 PDB 1XZ7 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphar92a Deoxy Low-Salt' 100.00 146 100.00 100.00 1.21e-79 PDB 1XZU 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphad94g Deoxy Low-Salt' 100.00 146 100.00 100.00 1.21e-79 PDB 1XZV 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphap95a Deoxy Low-Salt' 100.00 146 100.00 100.00 1.21e-79 PDB 1Y09 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Alphan97a Deoxy Low-Salt' 100.00 146 100.00 100.00 1.21e-79 PDB 1Y0A 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphay140a Deoxy Low-Salt' 100.00 146 100.00 100.00 1.21e-79 PDB 1Y0C 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Alphay140f Deoxy Low-Salt' 100.00 146 100.00 100.00 1.21e-79 PDB 1Y0D 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Desarg141alpha Deoxy Low-Salt' 100.00 146 100.00 100.00 1.21e-79 PDB 1Y0T 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betav1m Deoxy Low-Salt (1 Test Set)' 100.00 146 99.32 100.00 2.22e-79 PDB 1Y0W 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Betav1m Deoxy Low-Salt (10 Test Sets)' 100.00 146 99.32 100.00 2.22e-79 PDB 1Y22 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betav33a Deoxy Low-Salt (1 Test Set)' 100.00 146 98.63 99.32 5.85e-79 PDB 1Y2Z 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betav34g Deoxy Low-Salt (1 Test Set)' 100.00 146 98.63 99.32 1.62e-78 PDB 1Y31 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay35a Deoxy Low-Salt (1 Test Set)' 100.00 146 98.63 99.32 1.98e-78 PDB 1Y35 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay35f Deoxy Low-Salt (1 Test Set)' 100.00 146 98.63 100.00 8.09e-79 PDB 1Y45 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap36a Deoxy Low-Salt (10 Test Sets)' 100.00 146 98.63 99.32 1.49e-78 PDB 1Y46 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37y Deoxy Low-Salt (10 Test Sets)' 100.00 146 98.63 100.00 1.03e-78 PDB 1Y4B 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37h Deoxy Low-Salt (10 Test Sets)' 100.00 146 98.63 99.32 6.05e-78 PDB 1Y4F 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37a Deoxy Low-Salt (10 Test Sets)' 100.00 146 98.63 99.32 3.46e-78 PDB 1Y4G 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37g Deoxy Low-Salt (10 Test Sets)' 100.00 146 98.63 99.32 5.61e-78 PDB 1Y4P 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37e Deoxy Low-Salt (10 Test Sets)' 100.00 146 98.63 99.32 4.63e-78 PDB 1Y4Q 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaf42a Deoxy Low-Salt (1 Test Set)' 100.00 146 98.63 99.32 1.59e-78 PDB 1Y4R 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaf45a Deoxy Low-Salt (1 Test Set)' 100.00 146 98.63 99.32 1.59e-78 PDB 1Y4V 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betac93a Deoxy Low-Salt (1 Test Set)' 100.00 146 98.63 99.32 2.06e-78 PDB 1Y5F 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betal96a Deoxy Low-Salt (1 Test Set)' 100.00 146 98.63 99.32 8.51e-79 PDB 1Y5J 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betah97a Deoxy Low-Salt (1 Test Set)' 100.00 146 98.63 99.32 1.69e-78 PDB 1Y5K 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betad99a Deoxy Low-Salt (10 Test Sets)' 100.00 146 98.63 99.32 1.55e-78 PDB 1Y7C 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap100a Deoxy Low-Salt (1 Test Set)' 100.00 146 98.63 99.32 1.49e-78 PDB 1Y7D 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap100g Deoxy Low-Salt (1 Test Set)' 100.00 146 98.63 99.32 2.26e-78 PDB 1Y7G 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betan102a Deoxy Low-Salt (1 Test Set)' 100.00 146 98.63 99.32 1.63e-78 PDB 1Y7Z 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betan108a Deoxy Low-Salt (1 Test Set)' 100.00 146 98.63 99.32 1.63e-78 PDB 1Y83 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay145g Deoxy Low-Salt (1 Test Set)' 100.00 146 98.63 99.32 3.32e-78 PDB 1Y85 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Deshis146beta Deoxy Low-Salt' 99.32 145 100.00 100.00 5.80e-79 PDB 1Y8W 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Alphar92a Oxy (2mm Ihp, 20% Peg) (10 Test Sets)' 100.00 146 100.00 100.00 1.21e-79 PDB 1YDZ 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Alphay140f Oxy (2mm Ihp, 20% Peg) (1 Test Set)' 100.00 146 100.00 100.00 1.21e-79 PDB 1YE0 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betav33a Oxy (2mm Ihp, 20% Peg) (1 Test Set)' 100.00 146 98.63 99.32 5.85e-79 PDB 1YE1 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay35a Oxy (2mm Ihp, 20% Peg) (1 Test Set)' 100.00 146 98.63 99.32 1.98e-78 PDB 1YE2 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betay35f Oxy (2mm Ihp, 20% Peg) (1 Test Set)' 100.00 146 98.63 100.00 8.09e-79 PDB 1YEN 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap36a Oxy (2mm Ihp, 20% Peg) (10 Test Sets)' 100.00 146 98.63 99.32 1.49e-78 PDB 1YEO 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37a Oxy (10 Test Sets)' 100.00 146 98.63 99.32 3.46e-78 PDB 1YEQ 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37y Oxy (10 Test Sets)' 100.00 146 98.63 100.00 1.03e-78 PDB 1YEU 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37g Oxy (10 Test Sets)' 100.00 146 98.63 99.32 5.61e-78 PDB 1YEV 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37e Oxy (10 Test Sets)' 100.00 146 98.63 99.32 4.63e-78 PDB 1YFF 'Structure Of Human Carbonmonoxyhemoglobin C (Beta E6k): Two Quaternary States (R2 And R3) In One Crystal' 100.00 146 99.32 100.00 4.08e-79 PDB 1YG5 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37h Oxy (2mm Ihp, 20% Peg) (10 Test Sets)' 100.00 146 98.63 99.32 6.05e-78 PDB 1YGD 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betaw37e Alpha Zinc Beta Oxy (10 Test Sets)' 100.00 146 98.63 99.32 4.63e-78 PDB 1YGF 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betah97a Oxy (2mm Ihp, 20% Peg) (1 Test Set)' 100.00 146 98.63 99.32 1.69e-78 PDB 1YH9 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Hba Oxy (2mm Ihp, 20% Peg) (10 Test Sets)' 100.00 146 100.00 100.00 1.21e-79 PDB 1YHE 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Hba Oxy (5.0mm Ihp, 20% Peg) (10 Test Sets)' 100.00 146 100.00 100.00 1.21e-79 PDB 1YHR 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Hba Oxy (10.0mm Ihp, 20% Peg) (10 Test Sets)' 100.00 146 100.00 100.00 1.21e-79 PDB 1YIE 'T-To-Thigh Quaternary Transitions In Human Hemoglobin: Betaw37a Oxy (2.2mm Ihp, 13% Peg) (1 Test Set)' 100.00 146 98.63 99.32 3.46e-78 PDB 1YIH 'T-To-T(High) Quaternary Transitions In Human Hemoglobin: Betap100a Oxy (2.2mm Ihp, 20% Peg) (1 Test Set)' 100.00 146 98.63 99.32 1.49e-78 PDB 1YVQ 'The Low Salt (Peg) Crystal Structure Of Co Hemoglobin E (Betae26k) Approaching Physiological Ph (Ph 7.5)' 100.00 146 99.32 100.00 4.08e-79 PDB 1YVT 'The High Salt (Phosphate) Crystal Structure Of Co Hemoglobin E (Glu26lys) At Physiological Ph (Ph 7.35)' 100.00 146 99.32 100.00 4.08e-79 PDB 1YZI 'A Novel Quaternary Structure Of Human Carbonmonoxy Hemoglobin' 100.00 146 100.00 100.00 1.21e-79 PDB 2D5Z 'Crystal Structure Of T-State Human Hemoglobin Complexed With Three L35 Molecules' 100.00 146 100.00 100.00 1.21e-79 PDB 2D60 'Crystal Structure Of Deoxy Human Hemoglobin Complexed With Two L35 Molecules' 100.00 146 100.00 100.00 1.21e-79 PDB 2DN1 '1.25a Resolution Crystal Structure Of Human Hemoglobin In The Oxy Form' 100.00 146 100.00 100.00 1.21e-79 PDB 2DN2 '1.25a Resolution Crystal Structure Of Human Hemoglobin In The Deoxy Form' 100.00 146 100.00 100.00 1.21e-79 PDB 2DN3 '1.25a Resolution Crystal Structure Of Human Hemoglobin In The Carbonmonoxy Form' 100.00 146 100.00 100.00 1.21e-79 PDB 2DXM 'Neutron Structure Analysis Of Deoxy Human Hemoglobin' 100.00 146 100.00 100.00 1.21e-79 PDB 2H35 'Solution Structure Of Human Normal Adult Hemoglobin' 100.00 146 100.00 100.00 1.21e-79 PDB 2HBC 'High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes' 100.00 146 100.00 100.00 1.21e-79 PDB 2HBD 'High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes' 100.00 146 100.00 100.00 1.21e-79 PDB 2HBE 'High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes' 100.00 146 100.00 100.00 1.21e-79 PDB 2HBF 'High Resolution X-Ray Structures Of Myoglobin-And Hemoglobin-Alkyl Isocyanide Complexes' 100.00 146 100.00 100.00 1.21e-79 PDB 2HBS 'The High Resolution Crystal Structure Of Deoxyhemoglobin S' 100.00 146 99.32 99.32 9.02e-79 PDB 2HCO 'The Structure Of Human Carbonmonoxy Haemoglobin At 2.7 Angstroms Resolution' 100.00 146 100.00 100.00 1.21e-79 PDB 2HHB 'The Crystal Structure Of Human Deoxyhaemoglobin At 1.74 Angstroms Resolution' 100.00 146 100.00 100.00 1.21e-79 PDB 2HHD 'Oxygen Affinity Modulation By The N-Termini Of The Beta- Chains In Human And Bovine Hemoglobin' 100.00 146 100.00 100.00 1.21e-79 PDB 2HHE 'Oxygen Affinity Modulation By The N-Termini Of The Beta Chains In Human And Bovine Hemoglobin' 98.63 145 100.00 100.00 1.40e-78 PDB 2YRS 'Human Hemoglobin D Los Angeles: Crystal Structure' 100.00 146 99.32 100.00 2.52e-79 PDB 3D17 'A Triply Ligated Crystal Structure Of Relaxed State Human Hemoglobin' 100.00 146 100.00 100.00 1.21e-79 PDB 3HHB 'The Crystal Structure Of Human Deoxyhaemoglobin At 1.74 Angstroms Resolution' 100.00 146 100.00 100.00 1.21e-79 PDB 4HHB 'The Crystal Structure Of Human Deoxyhaemoglobin At 1.74 Angstroms Resolution' 100.00 146 100.00 100.00 1.21e-79 PDB 6HBW 'Crystal Structure Of Deoxy-Human Hemoglobin Beta6 Glu->trp' 100.00 146 99.32 99.32 1.54e-78 DBJ BAG34767 'unnamed protein product [Homo sapiens]' 100.00 147 100.00 100.00 1.13e-79 EMBL CAA23756 'unnamed protein product [Homo sapiens]' 100.00 147 100.00 100.00 1.13e-79 EMBL CAA23758 'beta globin [Homo sapiens]' 100.00 147 100.00 100.00 1.13e-79 EMBL CAA23759 'unnamed protein product [Homo sapiens]' 100.00 147 98.63 98.63 3.40e-78 EMBL CAG38767 'HBB [Homo sapiens]' 100.00 147 100.00 100.00 1.13e-79 EMBL CAG46711 'HBB [Homo sapiens]' 100.00 147 100.00 100.00 1.13e-79 GenBank AAA16334 'beta-globin [Homo sapiens]' 100.00 147 100.00 100.00 1.13e-79 GenBank AAA21100 beta-globin 100.00 147 100.00 100.00 1.13e-79 GenBank AAA21101 beta-globin 100.00 147 100.00 100.00 1.13e-79 GenBank AAA21102 beta-globin 100.00 147 100.00 100.00 1.13e-79 GenBank AAA21103 beta-globin 100.00 147 100.00 100.00 1.13e-79 PRF 0404170B 'hemoglobin beta' 100.00 146 98.63 98.63 3.82e-78 PRF 0907233B 'hemoglobin beta' 100.00 146 100.00 100.00 1.21e-79 REF NP_000509 'beta globin [Homo sapiens]' 100.00 147 100.00 100.00 1.13e-79 REF XP_508242 'PREDICTED: hypothetical protein [Pan troglodytes]' 100.00 147 100.00 100.00 1.13e-79 SWISS-PROT P02024 'Hemoglobin subunit beta (Hemoglobin beta chain) (Beta-globin)' 100.00 147 99.32 100.00 3.26e-79 SWISS-PROT P02025 'Hemoglobin subunit beta (Hemoglobin beta chain) (Beta-globin)' 100.00 146 98.63 98.63 3.46e-78 SWISS-PROT P68871 'Hemoglobin subunit beta (Hemoglobin beta chain) (Beta-globin) [Contains: LVV-hemorphin-7]' 100.00 147 100.00 100.00 1.13e-79 SWISS-PROT P68872 'Hemoglobin subunit beta (Hemoglobin beta chain) (Beta-globin)' 100.00 147 100.00 100.00 1.13e-79 SWISS-PROT P68873 'Hemoglobin subunit beta (Hemoglobin beta chain) (Beta-globin)' 100.00 147 100.00 100.00 1.13e-79 stop_ save_ ############# # Ligands # ############# save_HEM_ox _Saveframe_category ligand _Mol_type non-polymer _Name_common 'PROTOPORPHYRIN IX CONTAINING FE' _Abbreviation_common heme _BMRB_code HEM_ox _PDB_code HEM _Molecular_mass . _Mol_charge . _Mol_paramagnetic yes _Mol_aromatic yes _Details . _Synonym HEME loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1A C1A C . 0 . ? C1B C1B C . 0 . ? C1C C1C C . 0 . ? C1D C1D C . 0 . ? C2A C2A C . 0 . ? C2B C2B C . 0 . ? C2C C2C C . 0 . ? C2D C2D C . 0 . ? C3A C3A C . 0 . ? C3B C3B C . 0 . ? C3C C3C C . 0 . ? C3D C3D C . 0 . ? C4A C4A C . 0 . ? C4B C4B C . 0 . ? C4C C4C C . 0 . ? C4D C4D C . 0 . ? CAA CAA C . 0 . ? CAB CAB C . 0 . ? CAC CAC C . 0 . ? CAD CAD C . 0 . ? CBA CBA C . 0 . ? CBB CBB C . 0 . ? CBC CBC C . 0 . ? CBD CBD C . 0 . ? CGA CGA C . 0 . ? CGD CGD C . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? CMA CMA C . 0 . ? CMB CMB C . 0 . ? CMC CMC C . 0 . ? CMD CMD C . 0 . ? FE FE FE . 3+ 3+ ? 1HAA 1HAA H . 0 . ? 1HAD 1HAD H . 0 . ? 1HBA 1HBA H . 0 . ? 1HBB 1HBB H . 0 . ? 1HBC 1HBC H . 0 . ? 1HBD 1HBD H . 0 . ? 1HMA 1HMA H . 0 . ? 1HMB 1HMB H . 0 . ? 1HMC 1HMC H . 0 . ? 1HMD 1HMD H . 0 . ? 2HAA 2HAA H . 0 . ? 2HAD 2HAD H . 0 . ? 2HBA 2HBA H . 0 . ? 2HBB 2HBB H . 0 . ? 2HBC 2HBC H . 0 . ? 2HBD 2HBD H . 0 . ? 2HMA 2HMA H . 0 . ? 2HMB 2HMB H . 0 . ? 2HMC 2HMC H . 0 . ? 2HMD 2HMD H . 0 . ? 3HMA 3HMA H . 0 . ? 3HMB 3HMB H . 0 . ? 3HMC 3HMC H . 0 . ? 3HMD 3HMD H . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HAB HAB H . 0 . ? HAC HAC H . 0 . ? HHA HHA H . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? NA 'N A' N . 0 . ? NB 'N B' N . 0 . ? NC 'N C' N . 0 . ? ND 'N D' N . 0 . ? O1A O1A O . 0 . ? O1D O1D O . 0 . ? O2A O2A O . 0 . ? O2D O2D 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 SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? SING CHD C4C ? ? DOUB CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING CMA 1HMA ? ? SING CMA 2HMA ? ? SING CMA 3HMA ? ? SING CAA CBA ? ? SING CAA 1HAA ? ? SING CAA 2HAA ? ? SING CBA CGA ? ? SING CBA 1HBA ? ? SING CBA 2HBA ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? DOUB NB C1B ? ? SING NB C4B ? ? SING C1B C2B ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? SING CMB 1HMB ? ? SING CMB 2HMB ? ? SING CMB 3HMB ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB 1HBB ? ? SING CBB 2HBB ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? DOUB C3C C4C ? ? SING C3C CAC ? ? SING CMC 1HMC ? ? SING CMC 2HMC ? ? SING CMC 3HMC ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC 1HBC ? ? SING CBC 2HBC ? ? SING ND C1D ? ? DOUB ND C4D ? ? SING C1D C2D ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING CMD 1HMD ? ? SING CMD 2HMD ? ? SING CMD 3HMD ? ? SING CAD CBD ? ? SING CAD 1HAD ? ? SING CAD 2HAD ? ? SING CBD CGD ? ? SING CBD 1HBD ? ? SING CBD 2HBD ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_CYN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CYANIDE ION' _BMRB_code CYN _PDB_code CYN _Molecular_mass 26.017 _Mol_charge -1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . -1 . ? 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 TRIP C N ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $bHb Human 9606 Eukaryota Metazoa Homo sapiens 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 $bHb 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_bHb_tetramer_sample _Saveframe_category sample _Sample_type solution _Details ; Human Hb A was isolated and purified from human blood, and subunit separation were carried out following standard procedures. Cyanomet complexes were prepared by oxidizing the the oxyhemoglobin with potassium ferricyanide, followed by chromatography. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $bHb 2 mM 1 3 . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer GE _Model . _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_WEFT_1 _Saveframe_category NMR_applied_experiment _Experiment_name WEFT _Sample_label . save_ save_1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _Sample_label . save_ save_1H_WEFT-NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H WEFT-NOESY' _Sample_label . save_ save_1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 8.4 0.2 n/a temperature 303 1 K stop_ save_ save_Ex-cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 5.4 0.2 n/a temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $bHb_tetramer_sample stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'hemogobin A beta subunit, chain 1' _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 . 19 ASN H H 8.21 0.01 1 2 . 19 ASN HA H 4.21 0.01 1 3 . 19 ASN HB2 H 2.9 0.01 1 4 . 19 ASN HB3 H 2.5 0.01 1 5 . 20 VAL H H 7.65 0.01 1 6 . 20 VAL HA H 3.05 0.01 1 7 . 20 VAL HB H 1.8 0.01 1 8 . 20 VAL HG1 H 0.2 0.01 1 9 . 20 VAL HG2 H 0.2 0.01 1 10 . 21 ASP H H 8.1 0.01 1 11 . 21 ASP HA H 4.37 0.01 1 12 . 22 GLU H H 7.5 0.01 1 13 . 22 GLU HA H 4.35 0.01 1 14 . 23 VAL H H 7.85 0.01 1 15 . 23 VAL HA H 3.7 0.01 1 16 . 23 VAL HB H 1.7 0.01 1 17 . 23 VAL HG1 H 0.6 0.01 2 18 . 23 VAL HG2 H -0.36 0.01 2 19 . 24 GLY H H 8.86 0.01 1 20 . 24 GLY HA2 H 4.05 0.01 1 21 . 24 GLY HA3 H 4.11 0.01 1 22 . 25 GLY H H 8.52 0.01 1 23 . 26 GLU H H 8.64 0.01 1 24 . 26 GLU HA H 4.05 0.01 1 25 . 27 ALA H H 8.75 0.01 1 26 . 27 ALA HA H 4.83 0.01 1 27 . 27 ALA HB H 2.03 0.01 1 28 . 28 LEU H H 8 0.01 1 29 . 28 LEU HA H 6.82 0.01 1 30 . 28 LEU HB2 H 3.81 0.01 1 31 . 28 LEU HB3 H 2.92 0.01 1 32 . 28 LEU HG H 4.38 0.01 2 33 . 28 LEU HD1 H 6.82 0.01 1 34 . 28 LEU HD2 H 5.72 0.01 1 35 . 29 GLY H H 8.75 0.01 1 36 . 29 GLY HA2 H 4.4 0.01 1 37 . 30 ARG H H 8.85 0.01 1 38 . 30 ARG HA H 4.12 0.01 1 39 . 31 LEU H H 8.85 0.01 2 40 . 31 LEU HA H 4.08 0.01 1 41 . 32 LEU H H 8.85 0.01 1 42 . 32 LEU HA H 4.05 0.01 1 43 . 32 LEU HB2 H 2.15 0.01 1 44 . 32 LEU HB3 H 1.87 0.01 1 45 . 32 LEU HG H 2.25 0.01 1 46 . 32 LEU HD1 H 1 0.03 2 47 . 32 LEU HD2 H 0.81 0.03 2 48 . 33 VAL H H 8.12 0.01 1 49 . 33 VAL HA H 3.8 0.01 1 50 . 33 VAL HB H 2.22 0.01 1 51 . 33 VAL HG1 H 1.2 0.01 2 52 . 33 VAL HG2 H 0.8 0.01 2 53 . 34 VAL H H 7.5 0.01 1 54 . 34 VAL HA H 3.2 0.01 1 55 . 34 VAL HB H 1.1 0.01 1 56 . 34 VAL HG1 H -0.02 0.01 2 57 . 34 VAL HG2 H 0.4 0.01 2 58 . 35 TYR H H 7.75 0.01 1 59 . 35 TYR HA H 2.99 0.01 1 60 . 35 TYR HB2 H 0.6 0.01 2 61 . 35 TYR HB3 H 2.2 0.01 2 62 . 35 TYR HD1 H 6.81 0.01 1 63 . 35 TYR HE2 H 7.15 0.01 1 64 . 35 TYR HH H 8.7 0.01 1 65 . 36 PRO HA H 3.76 0.01 1 66 . 37 TRP H H 7.84 0.01 1 67 . 37 TRP HA H 4.03 0.01 1 68 . 38 THR H H 8.48 0.01 2 69 . 38 THR HA H 3 0.01 1 70 . 38 THR HB H 3.55 0.01 1 71 . 38 THR HG2 H 0.55 0.01 1 72 . 39 GLN H H 8.05 0.01 1 73 . 39 GLN HA H 4.32 0.01 1 74 . 39 GLN HB2 H 2.4 0.01 2 75 . 39 GLN HB3 H 2.1 0.01 2 76 . 40 ARG H H 8.01 0.01 2 77 . 40 ARG HA H 3.84 0.01 1 78 . 41 PHE H H 6.7 0.01 1 79 . 41 PHE HA H 3.15 0.01 1 80 . 41 PHE HB2 H 0.91 0.01 2 81 . 41 PHE HB3 H 1.66 0.01 2 82 . 41 PHE HD1 H 5.96 0.01 1 83 . 41 PHE HE2 H 6.1 0.01 1 84 . 41 PHE HZ H 6.25 0.01 1 85 . 42 PHE H H 7.05 0.01 1 86 . 42 PHE HA H 4.08 0.01 1 87 . 42 PHE HB2 H 2.98 0.01 2 88 . 42 PHE HB3 H 3.25 0.01 2 89 . 42 PHE HD1 H 7.03 0.2 1 90 . 42 PHE HE2 H 9.36 0.2 1 91 . 42 PHE HZ H 14.37 0.4 1 92 . 43 GLU H H 7.94 0.01 1 93 . 43 GLU HA H 4.26 0.01 1 94 . 43 GLU HB2 H 2.28 0.01 2 95 . 43 GLU HB3 H 1.9 0.01 2 96 . 44 SER H H 8.04 0.01 1 97 . 44 SER HA H 4.3 0.01 1 98 . 44 SER HB2 H 4.03 0.01 2 99 . 44 SER HB3 H 3.85 0.01 2 100 . 45 PHE H H 7.59 0.01 1 101 . 45 PHE HB2 H 3.2 0.01 2 102 . 45 PHE HB3 H 2.45 0.01 2 103 . 45 PHE HD1 H 7.08 0.01 1 104 . 45 PHE HE2 H 7.6 0.01 1 105 . 45 PHE HZ H 7.45 0.01 1 106 . 46 GLY H H 8.71 0.01 1 107 . 46 GLY HA2 H 4.05 0.01 1 108 . 46 GLY HA3 H 3.81 0.01 1 109 . 47 ASP H H 8 0.01 1 110 . 47 ASP HB2 H 3.08 0.01 2 111 . 47 ASP HB3 H 2.78 0.01 2 112 . 48 LEU H H 8.25 0.01 1 113 . 48 LEU HA H 4.31 0.01 1 114 . 49 SER H H 8.15 0.01 1 115 . 49 SER HA H 4.35 0.01 1 116 . 49 SER HB2 H 3.5 0.01 2 117 . 49 SER HB3 H 3.8 0.01 2 118 . 50 THR H H 8.19 0.01 1 119 . 50 THR HA H 4.11 0.01 1 120 . 50 THR HB H 4.4 0.01 1 121 . 50 THR HG2 H 1.19 0.01 1 122 . 51 PRO HA H 4.2 0.01 1 123 . 52 ASP H H 8.35 0.01 1 124 . 52 ASP HA H 4.58 0.01 1 125 . 52 ASP HB2 H 2.83 0.01 2 126 . 52 ASP HB3 H 2.51 0.01 2 127 . 53 ALA H H 8.21 0.01 1 128 . 53 ALA HA H 4.22 0.01 1 129 . 53 ALA HB H 1.5 0.01 1 130 . 54 VAL H H 8.15 0.01 1 131 . 54 VAL HA H 3.8 0.01 1 132 . 54 VAL HB H 2.4 0.01 1 133 . 54 VAL HG1 H 1.08 0.01 2 134 . 54 VAL HG2 H 0.53 0.01 2 135 . 55 MET H H 8.18 0.01 1 136 . 55 MET HA H 4.22 0.01 1 137 . 56 GLY H H 8.25 0.01 1 138 . 56 GLY HA2 H 4.1 0.01 1 139 . 56 GLY HA3 H 3.92 0.01 1 140 . 57 ASN H H 8.55 0.01 1 141 . 57 ASN HA H 4.55 0.01 1 142 . 57 ASN HB2 H 3.35 0.01 2 143 . 57 ASN HB3 H 3 0.01 2 144 . 58 PRO HA H 4.28 0.01 1 145 . 59 LYS H H 8.05 0.01 1 146 . 59 LYS HA H 4.1 0.01 1 147 . 60 VAL H H 8.12 0.01 1 148 . 60 VAL HA H 5.14 0.01 1 149 . 60 VAL HB H 2.75 0.01 1 150 . 60 VAL HG1 H 2.55 0.01 2 151 . 60 VAL HG2 H 1.92 0.01 2 152 . 61 LYS H H 8.68 0.01 1 153 . 61 LYS HA H 4.8 0.01 1 154 . 62 ALA H H 8.75 0.01 1 155 . 62 ALA HA H 4.3 0.01 1 156 . 62 ALA HB H 1.51 0.01 1 157 . 63 HIS H H 8.81 0.01 1 158 . 63 HIS HA H 4.05 0.01 1 159 . 63 HIS HB2 H 3.81 0.01 2 160 . 63 HIS HB3 H 4.27 0.01 2 161 . 63 HIS HD2 H 14.71 0.3 1 162 . 63 HIS HE1 H 0.41 0.3 1 163 . 64 GLY H H 9.41 0.01 1 164 . 64 GLY HA2 H 4.46 0.01 1 165 . 64 GLY HA3 H 4.78 0.01 1 166 . 65 LYS H H 7.38 0.01 1 167 . 65 LYS HA H 4.02 0.01 1 168 . 66 LYS H H 6.74 0.01 1 169 . 66 LYS HA H 2.92 0.01 1 170 . 66 LYS HB2 H -0.68 0.01 2 171 . 66 LYS HB3 H 1.32 0.01 2 172 . 66 LYS HG2 H 0.6 0.01 4 173 . 66 LYS HG3 H 0.6 0.01 4 174 . 66 LYS HE2 H 2.1 0.01 4 175 . 66 LYS HE3 H 2.1 0.01 4 176 . 67 VAL H H 6.76 0.01 1 177 . 67 VAL HA H -0.68 0.01 1 178 . 67 VAL HB H 1.78 0.01 1 179 . 67 VAL HG1 H 0.18 0.3 1 180 . 67 VAL HG2 H 0.53 0.3 1 181 . 68 LEU H H 7.77 0.01 1 182 . 68 LEU HA H 3.83 0.01 1 183 . 69 GLY H H 7.84 0.01 1 184 . 69 GLY HA2 H 3.9 0.01 2 185 . 69 GLY HA3 H 3.4 0.01 2 186 . 70 ALA H H 6.41 0.01 1 187 . 70 ALA HA H 3.75 0.01 1 188 . 70 ALA HB H -0.05 0.01 1 189 . 71 PHE H H 7.4 0.01 1 190 . 71 PHE HA H 3.9 0.01 1 191 . 72 SER H H 7.98 0.01 1 192 . 72 SER HA H 4.3 0.01 1 193 . 72 SER HB2 H 3.95 0.01 2 194 . 72 SER HB3 H 3.8 0.01 2 195 . 73 ASP H H 7.8 0.01 1 196 . 73 ASP HA H 4.2 0.01 1 197 . 73 ASP HB2 H 2.4 0.01 2 198 . 73 ASP HB3 H 2.25 0.01 2 199 . 74 GLY H H 7.62 0.01 1 200 . 74 GLY HA2 H 3.5 0.01 1 201 . 74 GLY HA3 H 3.24 0.01 1 202 . 75 LEU H H 7.56 0.01 1 203 . 75 LEU HA H 3.24 0.01 1 204 . 76 ALA H H 7.34 0.01 1 205 . 76 ALA HA H 3.9 0.01 1 206 . 76 ALA HB H 1.35 0.01 1 207 . 77 HIS H H 7.6 0.01 1 208 . 77 HIS HB2 H 2.73 0.01 2 209 . 77 HIS HB3 H 2.1 0.01 2 210 . 77 HIS HD2 H 7.34 0.01 1 211 . 77 HIS HE1 H 8.6 0.01 1 212 . 78 LEU H H 7.92 0.01 1 213 . 78 LEU HA H 4.05 0.01 1 214 . 79 ASP H H 8.22 0.01 1 215 . 79 ASP HA H 4.89 0.01 1 216 . 79 ASP HB2 H 2.9 0.01 2 217 . 79 ASP HB3 H 2.75 0.01 2 218 . 80 ASN H H 8.35 0.01 1 219 . 80 ASN HA H 5 0.01 1 220 . 80 ASN HB2 H 2.86 0.01 2 221 . 80 ASN HB3 H 2.72 0.01 2 222 . 81 LEU H H 8.15 0.01 1 223 . 81 LEU HA H 3.9 0.01 1 224 . 82 LYS H H 7.8 0.01 1 225 . 82 LYS HA H 4.18 0.01 1 226 . 83 GLY H H 8.38 0.01 1 227 . 83 GLY HA2 H 3.96 0.01 1 228 . 84 THR H H 8.09 0.01 1 229 . 84 THR HA H 3.8 0.01 1 230 . 84 THR HB H 2.9 0.01 1 231 . 84 THR HG2 H 0.52 0.01 1 232 . 85 PHE H H 8.37 0.01 1 233 . 85 PHE HA H 4.6 0.01 1 234 . 86 ALA H H 8.61 0.01 1 235 . 86 ALA HA H 4.29 0.01 1 236 . 86 ALA HB H 1.5 0.01 1 237 . 87 THR H H 8.8 0.01 1 238 . 87 THR HA H 4.24 0.01 1 239 . 87 THR HB H 4.05 0.01 1 240 . 87 THR HG2 H 1.9 0.01 1 241 . 88 LEU H H 9.4 0.01 1 242 . 88 LEU HA H 7.59 0.01 1 243 . 88 LEU HB2 H 7 0.01 1 244 . 88 LEU HB3 H 3.31 0.01 1 245 . 88 LEU HG H 3.2 0.01 1 246 . 88 LEU HD1 H 5.7 0.01 1 247 . 88 LEU HD2 H 1.71 0.01 1 248 . 89 SER H H 11.27 0.01 1 249 . 89 SER HA H 6.99 0.01 1 250 . 89 SER HB2 H 5.1 0.01 1 251 . 89 SER HB3 H 5.38 0.01 1 252 . 90 GLU H H 9.34 0.01 1 253 . 90 GLU HA H 4.92 0.01 1 254 . 90 GLU HB2 H 3.17 0.01 1 255 . 90 GLU HB3 H 3.06 0.01 1 256 . 91 LEU H H 9.96 0.01 1 257 . 91 LEU HA H 5.69 0.01 1 258 . 91 LEU HB2 H 6.21 0.01 1 259 . 91 LEU HB3 H 3.85 0.01 1 260 . 91 LEU HG H 0.78 0.01 1 261 . 91 LEU HD1 H 2.91 0.01 1 262 . 91 LEU HD2 H 1.76 0.01 1 263 . 92 HIS H H 13.24 0.1 1 264 . 92 HIS HA H 7.64 0.4 1 265 . 92 HIS HB2 H 9.59 0.3 1 266 . 92 HIS HB3 H 6.5 0.6 1 267 . 92 HIS HD2 H -5.3 0.4 1 268 . 92 HIS HE1 H 20.4 3 1 269 . 92 HIS HE2 H 21.79 0.3 1 270 . 93 CYS H H 10.57 0.01 1 271 . 93 CYS HA H 5.22 0.01 1 272 . 93 CYS HB2 H 2.07 0.01 1 273 . 93 CYS HB3 H 3.2 0.01 1 274 . 94 ASP H H 8.5 0.01 1 275 . 94 ASP HB2 H 3.15 0.01 1 276 . 94 ASP HB3 H 2.87 0.01 1 277 . 95 LYS H H 8.12 0.01 1 278 . 95 LYS HA H 5.01 0.01 1 279 . 96 LEU H H 9.45 0.01 1 280 . 96 LEU HA H 3.96 0.01 1 281 . 96 LEU HB2 H 0.57 0.01 1 282 . 96 LEU HB3 H 1.02 0.01 1 283 . 96 LEU HG H 2.2 0.01 1 284 . 96 LEU HD1 H 0.19 0.01 1 285 . 96 LEU HD2 H 0.63 0.01 1 286 . 97 HIS H H 8.14 0.01 1 287 . 97 HIS HA H 4.27 0.01 1 288 . 97 HIS HB2 H 2.8 0.01 2 289 . 97 HIS HB3 H 2.55 0.01 2 290 . 97 HIS HD2 H 6.99 0.01 1 291 . 97 HIS HE1 H 8.34 0.01 1 292 . 98 VAL H H 7.65 0.01 1 293 . 98 VAL HA H 1.94 0.01 1 294 . 98 VAL HB H -0.09 0.01 1 295 . 98 VAL HG1 H -3.86 0.3 1 296 . 98 VAL HG2 H -3.72 0.3 1 297 . 99 ASP H H 6.85 0.01 1 298 . 99 ASP HA H 4.4 0.01 1 299 . 99 ASP HB2 H 2.2 0.01 1 300 . 99 ASP HB3 H 2.2 0.01 1 301 . 100 PRO HA H 4.35 0.01 1 302 . 101 GLU H H 7.55 0.01 1 303 . 101 GLU HA H 3.64 0.01 1 304 . 101 GLU HB2 H 1.73 0.01 1 305 . 101 GLU HB3 H 1.73 0.01 1 306 . 102 ASN H H 7.28 0.01 1 307 . 102 ASN HA H 3.43 0.01 1 308 . 102 ASN HB2 H 1.18 0.01 2 309 . 102 ASN HB3 H 0.72 0.01 2 310 . 103 PHE H H 6.73 0.01 1 311 . 103 PHE HA H 1.45 0.01 1 312 . 103 PHE HB2 H 2.16 0.01 2 313 . 103 PHE HB3 H 2 0.01 2 314 . 103 PHE HD1 H 4.3 0.01 1 315 . 103 PHE HE2 H 5.08 0.01 1 316 . 104 ARG H H 7.78 0.01 1 317 . 104 ARG HA H 3.82 0.01 1 318 . 105 LEU H H 7.63 0.01 1 319 . 105 LEU HA H 3.64 0.01 1 320 . 106 LEU H H 7.4 0.01 1 321 . 106 LEU HA H 3.7 0.01 1 322 . 107 GLY H H 7.78 0.01 1 323 . 107 GLY HA2 H 3.85 0.01 1 324 . 107 GLY HA3 H 3.49 0.01 1 325 . 108 ASN H H 8.02 0.01 1 326 . 108 ASN HA H 4.35 0.01 1 327 . 108 ASN HB2 H 2.79 0.01 2 328 . 108 ASN HB3 H 2.55 0.01 2 329 . 133 VAL H H 7.92 0.01 1 330 . 133 VAL HA H 3.4 0.01 1 331 . 133 VAL HB H 2.2 0.01 1 332 . 133 VAL HG1 H 0.74 0.01 2 333 . 133 VAL HG2 H 0.2 0.01 2 334 . 134 VAL H H 8 0.01 1 335 . 134 VAL HA H 3.8 0.01 1 336 . 134 VAL HB H 2.2 0.01 1 337 . 134 VAL HG1 H 1.2 0.01 2 338 . 134 VAL HG2 H 1.5 0.01 2 339 . 135 ALA H H 7.7 0.01 1 340 . 135 ALA HA H 3.99 0.01 1 341 . 135 ALA HB H 1.15 0.01 1 342 . 136 GLY H H 8.02 0.01 1 343 . 136 GLY HA2 H 4.03 0.01 1 344 . 136 GLY HA3 H 3.76 0.01 1 345 . 137 VAL H H 7.8 0.01 1 346 . 137 VAL HA H 2.9 0.01 1 347 . 137 VAL HB H 1.69 0.01 1 348 . 137 VAL HG1 H -0.45 0.01 1 349 . 137 VAL HG2 H 0.6 0.01 1 350 . 138 ALA H H 8.15 0.01 1 351 . 138 ALA HA H 4.15 0.01 1 352 . 138 ALA HB H 1.55 0.01 1 353 . 139 ASN H H 8.35 0.01 1 354 . 139 ASN HA H 4.58 0.01 1 355 . 139 ASN HB2 H 2.75 0.01 2 356 . 139 ASN HB3 H 2.55 0.01 2 357 . 140 ALA H H 8.39 0.01 1 358 . 140 ALA HA H 4.38 0.01 1 359 . 140 ALA HB H 1.9 0.01 1 360 . 141 LEU H H 8.65 0.01 1 361 . 141 LEU HA H 5.22 0.01 1 362 . 141 LEU HB2 H 4.22 0.01 1 363 . 141 LEU HB3 H 1.69 0.01 1 364 . 141 LEU HG H 2.2 0.01 1 365 . 141 LEU HD1 H 0.2 0.01 1 366 . 141 LEU HD2 H 1.9 0.01 1 367 . 142 ALA H H 8.8 0.01 1 368 . 142 ALA HA H 5.2 0.01 1 369 . 142 ALA HB H 2.25 0.01 1 370 . 143 HIS H H 8.68 0.01 1 371 . 143 HIS HA H 4.22 0.01 1 372 . 143 HIS HB2 H 3.02 0.01 2 373 . 143 HIS HB3 H 2.9 0.01 2 374 . 143 HIS HD2 H 7.44 0.01 1 375 . 143 HIS HE1 H 8.32 0.01 1 376 . 144 LYS H H 8.6 0.01 1 377 . 144 LYS HA H 4.8 0.01 1 378 . 145 TYR H H 8.37 0.01 1 379 . 145 TYR HB2 H 3.3 0.01 2 380 . 145 TYR HB3 H 3.2 0.01 2 381 . 145 TYR HD1 H 7.18 0.01 1 382 . 145 TYR HE2 H 7.02 0.01 1 383 . 146 HIS H H 8.1 0.01 1 384 . 146 HIS HA H 4.35 0.01 1 385 . 146 HIS HB2 H 2.98 0.01 2 386 . 146 HIS HB3 H 2.72 0.01 2 387 . 146 HIS HD1 H 7.68 0.01 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 172 '173,174,175' stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $bHb_tetramer_sample stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name heme _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 . 1 HEM_ox 1HMB H 15.3 0.2 1 2 . 1 HEM_ox 2HMB H 15.3 0.2 1 3 . 1 HEM_ox 3HMB H 15.3 0.2 1 4 . 1 HEM_ox 1HMC H 8.7 0.2 1 5 . 1 HEM_ox 2HMC H 8.7 0.2 1 6 . 1 HEM_ox 3HMC H 8.7 0.2 1 7 . 1 HEM_ox 1HMD H 20.64 0.2 1 8 . 1 HEM_ox 2HMD H 20.64 0.2 1 9 . 1 HEM_ox 3HMD H 20.64 0.2 1 10 . 1 HEM_ox 1HMA H 8.85 0.2 1 11 . 1 HEM_ox 2HMA H 8.85 0.2 1 12 . 1 HEM_ox 3HMA H 8.85 0.2 1 13 . 1 HEM_ox HAB H 13.28 0.2 1 14 . 1 HEM_ox 1HBB H -4.37 0.2 1 15 . 1 HEM_ox 2HBB H -4.21 0.2 1 16 . 1 HEM_ox HAC H 5.9 0.2 1 17 . 1 HEM_ox 1HBC H -1.22 0.2 1 18 . 1 HEM_ox 2HBC H 0.04 0.2 1 19 . 1 HEM_ox 1HAD H 15.06 0.2 1 20 . 1 HEM_ox 2HAD H 7.62 0.2 1 21 . 1 HEM_ox 1HBD H -0.19 0.2 1 22 . 1 HEM_ox 2HBD H -2.03 0.2 1 23 . 1 HEM_ox 1HAA H 1.53 0.2 1 24 . 1 HEM_ox 2HAA H 2.1 0.2 1 25 . 1 HEM_ox 1HBA H -0.67 0.2 1 26 . 1 HEM_ox 2HBA H -0.48 0.2 1 27 . 1 HEM_ox HHC H 0.8 0.4 1 28 . 1 HEM_ox HHD H 3.6 0.4 1 29 . 1 HEM_ox HHA H 3.78 0.4 1 30 . 1 HEM_ox HHB H 1.6 0.4 1 stop_ save_ save_shift_set_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $bHb_tetramer_sample stop_ _Sample_conditions_label $Ex-cond_2 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'hemogobin A beta subunit, chain 1' _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 . 19 ASN H H 8.16 0.01 1 2 . 19 ASN HA H 4.16 0.01 1 3 . 19 ASN HB2 H 2.86 0.01 1 4 . 19 ASN HB3 H 2.5 0.01 1 5 . 20 VAL H H 7.6 0.01 1 6 . 20 VAL HA H 3.1 0.01 1 7 . 20 VAL HB H 1.9 0.01 1 8 . 20 VAL HG1 H 0.2 0.01 2 9 . 20 VAL HG2 H 0.3 0.01 2 10 . 21 ASP H H 8.05 0.01 1 11 . 21 ASP HA H 4.3 0.01 1 12 . 22 GLU H H 7.6 0.01 1 13 . 22 GLU HA H 4.35 0.01 1 14 . 23 VAL H H 7.91 0.01 1 15 . 23 VAL HA H 3.7 0.01 1 16 . 23 VAL HB H 1.9 0.01 1 17 . 23 VAL HG1 H 0.69 0.01 2 18 . 23 VAL HG2 H -0.3 0.01 2 19 . 24 GLY H H 8.86 0.01 1 20 . 24 GLY HA2 H 4.05 0.01 1 21 . 24 GLY HA3 H 4.11 0.01 1 22 . 25 GLY H H 8.59 0.01 1 23 . 26 GLU H H 8.74 0.01 1 24 . 26 GLU HA H 4.05 0.01 1 25 . 27 ALA H H 8.9 0.01 1 26 . 27 ALA HA H 4.8 0.01 1 27 . 27 ALA HB H 1.95 0.01 1 28 . 28 LEU H H 7.98 0.01 1 29 . 28 LEU HA H 6.8 0.01 1 30 . 28 LEU HB2 H 3.8 0.01 1 31 . 28 LEU HB3 H 2.76 0.01 1 32 . 28 LEU HG H 4.41 0.01 2 33 . 28 LEU HD1 H 6.78 0.01 1 34 . 28 LEU HD2 H 5.72 0.01 1 35 . 29 GLY H H 8.69 0.01 1 36 . 29 GLY HA2 H 4.38 0.01 1 37 . 29 GLY HA3 H 4.26 0.01 1 38 . 30 ARG H H 8.75 0.01 1 39 . 30 ARG HA H 4.18 0.01 1 40 . 31 LEU H H 8.81 0.01 2 41 . 31 LEU HA H 4.1 0.01 1 42 . 32 LEU H H 8.8 0.01 1 43 . 32 LEU HA H 4.05 0.01 1 44 . 32 LEU HB2 H 2.1 0.01 1 45 . 32 LEU HB3 H 1.93 0.01 1 46 . 32 LEU HG H 2.3 0.01 1 47 . 32 LEU HD1 H 1.02 0.03 2 48 . 32 LEU HD2 H 0.76 0.03 2 49 . 33 VAL H H 8.12 0.01 1 50 . 33 VAL HA H 3.85 0.01 1 51 . 33 VAL HB H 2.22 0.01 1 52 . 33 VAL HG1 H 1.2 0.01 2 53 . 33 VAL HG2 H 0.8 0.01 2 54 . 34 VAL H H 7.52 0.01 1 55 . 34 VAL HA H 3.3 0.01 1 56 . 34 VAL HB H 1.02 0.01 1 57 . 34 VAL HG1 H -0.04 0.01 2 58 . 34 VAL HG2 H 0.32 0.01 2 59 . 35 TYR H H 7.78 0.01 1 60 . 35 TYR HA H 2.99 0.01 1 61 . 35 TYR HB2 H 0.57 0.01 2 62 . 35 TYR HB3 H 2.18 0.01 2 63 . 35 TYR HD1 H 6.8 0.01 1 64 . 35 TYR HE2 H 7.1 0.01 1 65 . 35 TYR HH H 8.71 0.01 1 66 . 36 PRO HA H 3.89 0.01 1 67 . 37 TRP H H 7.88 0.01 1 68 . 37 TRP HA H 4.08 0.01 1 69 . 38 THR H H 8.46 0.01 2 70 . 38 THR HA H 3 0.01 1 71 . 38 THR HB H 3.56 0.01 1 72 . 38 THR HG2 H 0.58 0.01 1 73 . 39 GLN H H 8.01 0.01 1 74 . 39 GLN HA H 4.29 0.01 1 75 . 39 GLN HB2 H 2.5 0.01 2 76 . 39 GLN HB3 H 2.08 0.01 2 77 . 40 ARG H H 7.98 0.01 2 78 . 40 ARG HA H 3.8 0.01 1 79 . 41 PHE H H 6.72 0.01 1 80 . 41 PHE HA H 3.11 0.01 1 81 . 41 PHE HB2 H 0.95 0.01 2 82 . 41 PHE HB3 H 1.65 0.01 2 83 . 41 PHE HD1 H 5.88 0.01 1 84 . 41 PHE HE2 H 6.08 0.01 1 85 . 41 PHE HZ H 6.27 0.01 1 86 . 42 PHE H H 7.03 0.01 1 87 . 42 PHE HA H 4.1 0.01 1 88 . 42 PHE HB2 H 2.91 0.01 2 89 . 42 PHE HB3 H 3.2 0.01 2 90 . 42 PHE HD1 H 7.11 0.2 1 91 . 42 PHE HE2 H 9.51 0.2 1 92 . 42 PHE HZ H 14.59 0.4 1 93 . 43 GLU H H 7.92 0.01 1 94 . 43 GLU HA H 4.2 0.01 1 95 . 43 GLU HB2 H 2.2 0.01 2 96 . 43 GLU HB3 H 1.98 0.01 2 97 . 44 SER H H 8 0.01 1 98 . 44 SER HA H 4.3 0.01 1 99 . 44 SER HB2 H 3.92 0.01 2 100 . 44 SER HB3 H 3.71 0.01 2 101 . 45 PHE H H 7.58 0.01 1 102 . 45 PHE HB2 H 3.26 0.01 2 103 . 45 PHE HB3 H 2.49 0.01 2 104 . 45 PHE HD1 H 7.1 0.01 1 105 . 45 PHE HE2 H 7.6 0.01 1 106 . 45 PHE HZ H 7.39 0.01 1 107 . 46 GLY H H 8.6 0.01 1 108 . 46 GLY HA2 H 3.9 0.01 1 109 . 46 GLY HA3 H 3.78 0.01 1 110 . 47 ASP H H 8.11 0.01 1 111 . 47 ASP HB2 H 3.05 0.01 2 112 . 47 ASP HB3 H 2.76 0.01 2 113 . 48 LEU H H 8.36 0.01 1 114 . 48 LEU HA H 4.3 0.01 1 115 . 49 SER H H 7.98 0.01 1 116 . 49 SER HA H 4.3 0.01 1 117 . 49 SER HB2 H 3.2 0.01 2 118 . 49 SER HB3 H 3.8 0.01 2 119 . 50 THR H H 8.2 0.01 1 120 . 50 THR HA H 4.05 0.01 1 121 . 50 THR HB H 4.42 0.01 1 122 . 50 THR HG2 H 1.2 0.01 1 123 . 51 PRO HA H 4.2 0.01 1 124 . 52 ASP H H 8.3 0.01 1 125 . 52 ASP HB2 H 2.86 0.01 2 126 . 52 ASP HB3 H 2.58 0.01 2 127 . 53 ALA H H 8.21 0.01 1 128 . 53 ALA HA H 4.22 0.01 1 129 . 53 ALA HB H 1.5 0.01 1 130 . 54 VAL H H 8.16 0.01 1 131 . 54 VAL HA H 3.94 0.01 1 132 . 54 VAL HB H 2.4 0.01 1 133 . 54 VAL HG1 H 1.08 0.01 2 134 . 54 VAL HG2 H 0.58 0.01 2 135 . 55 MET H H 8.2 0.01 1 136 . 55 MET HA H 4.3 0.01 1 137 . 56 GLY H H 8.25 0.01 1 138 . 56 GLY HA2 H 4.1 0.01 1 139 . 56 GLY HA3 H 3.88 0.01 1 140 . 57 ASN H H 8.55 0.01 1 141 . 57 ASN HA H 4.6 0.01 1 142 . 57 ASN HB2 H 3.47 0.01 2 143 . 57 ASN HB3 H 3.05 0.01 2 144 . 58 PRO HA H 4.3 0.01 1 145 . 59 LYS H H 8.07 0.01 1 146 . 59 LYS HA H 4.2 0.01 1 147 . 60 VAL H H 8.12 0.01 1 148 . 60 VAL HA H 5.2 0.01 1 149 . 60 VAL HB H 2.84 0.01 1 150 . 60 VAL HG1 H 2.57 0.01 2 151 . 60 VAL HG2 H 1.95 0.01 2 152 . 61 LYS H H 8.58 0.01 1 153 . 61 LYS HA H 4.8 0.01 1 154 . 62 ALA H H 8.75 0.01 1 155 . 62 ALA HA H 4.36 0.01 1 156 . 62 ALA HB H 1.63 0.01 1 157 . 63 HIS H H 8.92 0.01 1 158 . 63 HIS HA H 4.06 0.01 1 159 . 63 HIS HB2 H 3.89 0.01 2 160 . 63 HIS HB3 H 4.4 0.01 2 161 . 63 HIS HD2 H 14.55 0.3 1 162 . 63 HIS HE1 H 0.51 0.3 1 163 . 64 GLY H H 9.52 0.01 1 164 . 64 GLY HA2 H 4.4 0.01 1 165 . 64 GLY HA3 H 5 0.01 1 166 . 65 LYS H H 7.42 0.01 1 167 . 65 LYS HA H 4.06 0.01 1 168 . 66 LYS H H 6.75 0.01 1 169 . 66 LYS HA H 2.72 0.01 1 170 . 66 LYS HB2 H -0.78 0.01 2 171 . 66 LYS HB3 H 0.71 0.01 2 172 . 66 LYS HG2 H 0.56 0.01 4 173 . 66 LYS HG3 H 0.45 0.01 4 174 . 66 LYS HE2 H 2.05 0.01 4 175 . 66 LYS HE3 H 2.25 0.01 4 176 . 67 VAL H H 6.72 0.01 1 177 . 67 VAL HA H -0.65 0.01 1 178 . 67 VAL HB H 1.8 0.01 1 179 . 67 VAL HG1 H 0.22 0.3 1 180 . 67 VAL HG2 H 0.55 0.3 1 181 . 68 LEU H H 7.95 0.01 1 182 . 68 LEU HA H 3.83 0.01 1 183 . 69 GLY H H 7.58 0.01 1 184 . 69 GLY HA2 H 3.8 0.01 2 185 . 69 GLY HA3 H 3.25 0.01 2 186 . 70 ALA H H 6.43 0.01 1 187 . 70 ALA HA H 3.75 0.01 1 188 . 70 ALA HB H -0.07 0.01 1 189 . 71 PHE H H 7.45 0.01 1 190 . 71 PHE HA H 3.9 0.01 1 191 . 72 SER H H 7.86 0.01 1 192 . 72 SER HA H 4.35 0.01 1 193 . 72 SER HB3 H 3.83 0.01 2 194 . 73 ASP H H 7.78 0.01 1 195 . 73 ASP HA H 4.28 0.01 1 196 . 73 ASP HB2 H 2.4 0.01 2 197 . 73 ASP HB3 H 2.25 0.01 2 198 . 74 GLY H H 7.68 0.01 1 199 . 74 GLY HA2 H 3.5 0.01 1 200 . 74 GLY HA3 H 3.28 0.01 1 201 . 75 LEU H H 7.63 0.01 1 202 . 75 LEU HA H 3.63 0.01 1 203 . 76 ALA H H 7.38 0.01 1 204 . 76 ALA HA H 3.9 0.01 1 205 . 76 ALA HB H 1.35 0.01 1 206 . 77 HIS H H 7.65 0.01 1 207 . 77 HIS HB2 H 2.7 0.01 2 208 . 77 HIS HB3 H 2.08 0.01 2 209 . 77 HIS HD2 H 7.38 0.01 1 210 . 78 LEU H H 7.94 0.01 1 211 . 78 LEU HA H 4.05 0.01 1 212 . 79 ASP H H 8.2 0.01 1 213 . 79 ASP HA H 4.95 0.01 1 214 . 79 ASP HB2 H 2.9 0.01 2 215 . 79 ASP HB3 H 2.7 0.01 2 216 . 80 ASN H H 8.3 0.01 1 217 . 80 ASN HA H 5 0.01 1 218 . 80 ASN HB2 H 2.53 0.01 2 219 . 80 ASN HB3 H 2.7 0.01 2 220 . 81 LEU H H 8.28 0.01 1 221 . 81 LEU HA H 3.92 0.01 1 222 . 82 LYS H H 7.73 0.01 1 223 . 82 LYS HA H 4.2 0.01 1 224 . 83 GLY H H 8.35 0.01 1 225 . 83 GLY HA2 H 3.92 0.01 1 226 . 83 GLY HA3 H 3.76 0.01 1 227 . 84 THR H H 8 0.01 1 228 . 84 THR HA H 3.82 0.01 1 229 . 84 THR HB H 2.9 0.01 1 230 . 84 THR HG2 H 0.56 0.01 1 231 . 85 PHE H H 8.39 0.01 1 232 . 85 PHE HA H 4.52 0.01 1 233 . 86 ALA H H 8.67 0.01 1 234 . 86 ALA HA H 4.25 0.01 1 235 . 86 ALA HB H 1.48 0.01 1 236 . 87 THR H H 8.78 0.01 1 237 . 87 THR HA H 4.18 0.01 1 238 . 87 THR HB H 4.04 0.01 1 239 . 87 THR HG2 H 1.9 0.01 1 240 . 88 LEU H H 9.43 0.01 1 241 . 88 LEU HA H 7.68 0.01 1 242 . 88 LEU HB2 H 7.08 0.01 1 243 . 88 LEU HB3 H 3.25 0.01 1 244 . 88 LEU HG H 3.2 0.01 1 245 . 88 LEU HD1 H 5.7 0.01 1 246 . 88 LEU HD2 H 1.79 0.01 1 247 . 89 SER H H 11.25 0.01 1 248 . 89 SER HA H 7.07 0.01 1 249 . 89 SER HB2 H 5.21 0.01 1 250 . 89 SER HB3 H 5.45 0.01 1 251 . 90 GLU H H 9.28 0.01 1 252 . 90 GLU HA H 4.95 0.01 1 253 . 90 GLU HB2 H 3.2 0.01 1 254 . 90 GLU HB3 H 3.1 0.01 1 255 . 91 LEU H H 9.96 0.01 1 256 . 91 LEU HA H 5.7 0.01 1 257 . 91 LEU HB2 H 6.2 0.01 1 258 . 91 LEU HB3 H 3.85 0.01 1 259 . 91 LEU HG H 0.78 0.01 1 260 . 91 LEU HD1 H 2.85 0.01 1 261 . 91 LEU HD2 H 1.75 0.01 1 262 . 92 HIS H H 13.34 0.1 1 263 . 92 HIS HA H 7.62 0.4 1 264 . 92 HIS HB2 H 9.6 0.3 1 265 . 92 HIS HB3 H 6.47 0.6 1 266 . 92 HIS HD2 H -5.59 0.4 1 267 . 92 HIS HE1 H 20.68 3 1 268 . 92 HIS HE2 H 21.85 0.3 1 269 . 93 CYS H H 10.53 0.01 1 270 . 93 CYS HA H 5.24 0.01 1 271 . 93 CYS HB2 H 2.03 0.01 1 272 . 93 CYS HB3 H 3.21 0.01 1 273 . 94 ASP H H 8.38 0.01 1 274 . 94 ASP HB2 H 3.2 0.01 1 275 . 94 ASP HB3 H 3.07 0.01 1 276 . 95 LYS H H 8.2 0.01 1 277 . 95 LYS HA H 5 0.01 1 278 . 96 LEU H H 9.48 0.01 1 279 . 96 LEU HA H 3.93 0.01 1 280 . 96 LEU HB2 H 0.5 0.01 1 281 . 96 LEU HB3 H 1.01 0.01 1 282 . 96 LEU HG H 2.2 0.01 1 283 . 96 LEU HD1 H 0.2 0.01 1 284 . 96 LEU HD2 H 0.72 0.01 1 285 . 97 HIS H H 8.17 0.01 1 286 . 97 HIS HA H 4.27 0.01 1 287 . 97 HIS HB2 H 2.87 0.01 2 288 . 97 HIS HB3 H 2.59 0.01 2 289 . 97 HIS HD2 H 7.1 0.01 1 290 . 97 HIS HE1 H 8.48 0.01 1 291 . 98 VAL H H 7.6 0.01 1 292 . 98 VAL HA H 1.9 0.01 1 293 . 98 VAL HB H -0.11 0.01 1 294 . 98 VAL HG1 H -3.7 0.3 1 295 . 98 VAL HG2 H -3.8 0.3 1 296 . 99 ASP H H 6.82 0.01 1 297 . 99 ASP HA H 4.44 0.01 1 298 . 99 ASP HB2 H 2.19 0.01 1 299 . 99 ASP HB3 H 2.19 0.01 1 300 . 100 PRO HA H 4.35 0.01 1 301 . 101 GLU H H 7.55 0.01 1 302 . 101 GLU HA H 3.64 0.01 1 303 . 101 GLU HB2 H 1.74 0.01 2 304 . 101 GLU HB3 H 1.89 0.01 2 305 . 102 ASN H H 7.29 0.01 1 306 . 102 ASN HA H 3.47 0.01 1 307 . 102 ASN HB2 H 1.21 0.01 2 308 . 102 ASN HB3 H 0.98 0.01 2 309 . 103 PHE H H 6.7 0.01 1 310 . 103 PHE HA H 1.6 0.01 1 311 . 103 PHE HB2 H 2.11 0.01 2 312 . 103 PHE HB3 H 1.95 0.01 2 313 . 103 PHE HD1 H 4.38 0.01 1 314 . 103 PHE HE2 H 4.49 0.01 1 315 . 104 ARG H H 7.9 0.01 1 316 . 104 ARG HA H 3.82 0.01 1 317 . 105 LEU H H 7.66 0.01 1 318 . 105 LEU HA H 3.68 0.01 1 319 . 106 LEU H H 7.4 0.01 1 320 . 106 LEU HA H 3.7 0.01 1 321 . 107 GLY H H 7.85 0.01 1 322 . 107 GLY HA2 H 3.8 0.01 1 323 . 107 GLY HA3 H 3.52 0.01 1 324 . 108 ASN H H 8.05 0.01 1 325 . 108 ASN HA H 4.38 0.01 1 326 . 108 ASN HB2 H 2.76 0.01 2 327 . 108 ASN HB3 H 2.44 0.01 2 328 . 133 VAL H H 7.81 0.01 1 329 . 133 VAL HA H 3.42 0.01 1 330 . 133 VAL HB H 2.17 0.01 1 331 . 133 VAL HG1 H 0.75 0.01 2 332 . 133 VAL HG2 H 0.24 0.01 2 333 . 134 VAL H H 8.05 0.01 1 334 . 134 VAL HA H 3.75 0.01 1 335 . 134 VAL HB H 2.22 0.01 1 336 . 134 VAL HG1 H 1.2 0.01 2 337 . 134 VAL HG2 H 1.4 0.01 2 338 . 135 ALA H H 7.62 0.01 1 339 . 135 ALA HA H 3.92 0.01 1 340 . 135 ALA HB H 1.2 0.01 1 341 . 136 GLY H H 8 0.01 1 342 . 136 GLY HA2 H 4.03 0.01 1 343 . 136 GLY HA3 H 3.66 0.01 1 344 . 137 VAL H H 7.78 0.01 1 345 . 137 VAL HA H 2.94 0.01 1 346 . 137 VAL HB H 1.69 0.01 1 347 . 137 VAL HG1 H -0.45 0.01 1 348 . 137 VAL HG2 H 0.6 0.01 1 349 . 138 ALA H H 8.05 0.01 1 350 . 138 ALA HA H 4.15 0.01 1 351 . 138 ALA HB H 1.6 0.01 1 352 . 139 ASN H H 8.25 0.01 1 353 . 139 ASN HA H 4.6 0.01 1 354 . 139 ASN HB2 H 2.9 0.01 2 355 . 139 ASN HB3 H 2.55 0.01 2 356 . 140 ALA H H 8.38 0.01 1 357 . 140 ALA HA H 4.32 0.01 1 358 . 140 ALA HB H 1.9 0.01 1 359 . 141 LEU H H 8.7 0.01 1 360 . 141 LEU HA H 5.19 0.01 1 361 . 141 LEU HB2 H 4.25 0.01 1 362 . 141 LEU HB3 H 1.68 0.01 1 363 . 141 LEU HG H 2.16 0.01 1 364 . 141 LEU HD1 H 0.23 0.01 1 365 . 141 LEU HD2 H 1.92 0.01 1 366 . 142 ALA H H 8.88 0.01 1 367 . 142 ALA HA H 5.18 0.01 1 368 . 142 ALA HB H 2.25 0.01 1 369 . 143 HIS H H 8.69 0.01 1 370 . 143 HIS HA H 4.25 0.01 1 371 . 143 HIS HB2 H 3.12 0.01 2 372 . 143 HIS HB3 H 3.02 0.01 2 373 . 143 HIS HD2 H 7.49 0.01 1 374 . 143 HIS HE1 H 8.28 0.01 1 375 . 144 LYS H H 8.6 0.01 1 376 . 144 LYS HA H 4.8 0.01 1 377 . 145 TYR H H 8.26 0.01 1 378 . 145 TYR HB2 H 3.25 0.01 2 379 . 145 TYR HB3 H 3.1 0.01 2 380 . 145 TYR HD1 H 7.21 0.01 1 381 . 145 TYR HE2 H 7.05 0.01 1 382 . 145 TYR HH H 9.12 0.01 1 383 . 146 HIS H H 8.12 0.01 1 384 . 146 HIS HA H 4.32 0.01 1 385 . 146 HIS HB2 H 2.86 0.01 2 386 . 146 HIS HB3 H 2.8 0.01 2 387 . 146 HIS HD1 H 7.32 0.01 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 172 '173,174,175' stop_ save_ save_shift_set_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $bHb_tetramer_sample stop_ _Sample_conditions_label $Ex-cond_2 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name heme _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 . 1 HEM_ox 1HMB H 15.27 0.2 1 2 . 1 HEM_ox 2HMB H 15.27 0.2 1 3 . 1 HEM_ox 3HMB H 15.27 0.2 1 4 . 1 HEM_ox 1HMC H 8.73 0.2 1 5 . 1 HEM_ox 2HMC H 8.73 0.2 1 6 . 1 HEM_ox 3HMC H 8.73 0.2 1 7 . 1 HEM_ox 1HMD H 21.07 0.2 1 8 . 1 HEM_ox 2HMD H 21.07 0.2 1 9 . 1 HEM_ox 3HMD H 21.07 0.2 1 10 . 1 HEM_ox 1HMA H 9.14 0.2 1 11 . 1 HEM_ox 2HMA H 9.14 0.2 1 12 . 1 HEM_ox 3HMA H 9.14 0.2 1 13 . 1 HEM_ox HAB H 13.61 0.2 1 14 . 1 HEM_ox 1HBB H -4.68 0.2 1 15 . 1 HEM_ox 2HBB H -4.39 0.2 1 16 . 1 HEM_ox HAC H 5.9 0.2 1 17 . 1 HEM_ox 1HBC H -1.15 0.2 1 18 . 1 HEM_ox 2HBC H 0.04 0.2 1 19 . 1 HEM_ox 1HAD H 15.14 0.2 1 20 . 1 HEM_ox 2HAD H 7.42 0.2 1 21 . 1 HEM_ox 1HBD H 0.07 0.2 1 22 . 1 HEM_ox 2HBD H -1.81 0.2 1 23 . 1 HEM_ox 1HAA H 1.4 0.2 1 24 . 1 HEM_ox 2HAA H 2.24 0.2 1 25 . 1 HEM_ox 1HBA H -0.74 0.2 1 26 . 1 HEM_ox 2HBA H -0.58 0.2 1 27 . 1 HEM_ox HHC H 0.75 0.4 1 28 . 1 HEM_ox HHD H 3.47 0.4 1 29 . 1 HEM_ox HHA H 3.93 0.4 1 30 . 1 HEM_ox HHB H 1.42 0.4 1 stop_ save_