data_5510 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Native State Hydrogen Exchange Study of Suppressor and Pathogenic Variants of Transthyretin ; _BMRB_accession_number 5510 _BMRB_flat_file_name bmr5510.str _Entry_type original _Submission_date 2002-08-25 _Accession_date 2002-08-26 _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 Liu Kai . . 2 Kelly Jeffery . . 3 Wemmer David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 118 "13C chemical shifts" 120 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-01-27 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5507 'wild type transthyretin' 5508 'mutant t119m' 5509 'mutant v30m' stop_ _Original_release_date 2003-01-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Native State Hydrogen Exchange Study of Suppressor and Pathogenic Variants of Transthyretin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22090787 _PubMed_ID 12095258 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Kai . . 2 Kelly Jeffery . . 3 Wemmer David . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 320 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 821 _Page_last 832 _Year 2002 _Details . loop_ _Keyword transthyretin amyloid 'hydrogen exchange' 'NMR spectroscopy' 'protection factor' stop_ save_ ################################## # Molecular system description # ################################## save_system_TTR _Saveframe_category molecular_system _Mol_system_name Transthyretin _Abbreviation_common TTR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TTR subunit 1' $TTR_L55P 'TTR subunit 2' $TTR_L55P 'TTR subunit 3' $TTR_L55P 'TTR subunit 4' $TTR_L55P stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state tetramer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'TTR subunit 1' 1 'TTR subunit 2' 1 'TTR subunit 3' 1 'TTR subunit 4' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TTR_L55P _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Transthyretin _Abbreviation_common TTR _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; MGPTGTGESKCPLMVKVLDA VRGSPAINVAVHVFRKAADD TWEPFASGKTSESGEPHGLT TEEEFVEGIYKVEIDTKSYW KALGISPFHEHAEVVFTAND SGPRRYTIAALLSPYSYSTT AVVTNPKE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 PRO 4 THR 5 GLY 6 THR 7 GLY 8 GLU 9 SER 10 LYS 11 CYS 12 PRO 13 LEU 14 MET 15 VAL 16 LYS 17 VAL 18 LEU 19 ASP 20 ALA 21 VAL 22 ARG 23 GLY 24 SER 25 PRO 26 ALA 27 ILE 28 ASN 29 VAL 30 ALA 31 VAL 32 HIS 33 VAL 34 PHE 35 ARG 36 LYS 37 ALA 38 ALA 39 ASP 40 ASP 41 THR 42 TRP 43 GLU 44 PRO 45 PHE 46 ALA 47 SER 48 GLY 49 LYS 50 THR 51 SER 52 GLU 53 SER 54 GLY 55 GLU 56 PRO 57 HIS 58 GLY 59 LEU 60 THR 61 THR 62 GLU 63 GLU 64 GLU 65 PHE 66 VAL 67 GLU 68 GLY 69 ILE 70 TYR 71 LYS 72 VAL 73 GLU 74 ILE 75 ASP 76 THR 77 LYS 78 SER 79 TYR 80 TRP 81 LYS 82 ALA 83 LEU 84 GLY 85 ILE 86 SER 87 PRO 88 PHE 89 HIS 90 GLU 91 HIS 92 ALA 93 GLU 94 VAL 95 VAL 96 PHE 97 THR 98 ALA 99 ASN 100 ASP 101 SER 102 GLY 103 PRO 104 ARG 105 ARG 106 TYR 107 THR 108 ILE 109 ALA 110 ALA 111 LEU 112 LEU 113 SER 114 PRO 115 TYR 116 SER 117 TYR 118 SER 119 THR 120 THR 121 ALA 122 VAL 123 VAL 124 THR 125 ASN 126 PRO 127 LYS 128 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 2476 "pancreatic polypeptide" 99.22 127 99.21 99.21 1.96e-85 BMRB 5507 TTR 100.00 128 99.22 99.22 1.68e-86 BMRB 5508 TTR_T119M 100.00 128 98.44 98.44 9.04e-86 BMRB 5509 TTR_v30m 100.00 128 98.44 99.22 4.44e-86 PDB 1BM7 "Human Transthyretin (Prealbumin) Complex With Flufenamic Acid (2-[[3-(Trifluoromethyl)phenyl]amino] Benzoic Acid)" 99.22 127 99.21 99.21 1.96e-85 PDB 1BMZ "Human Transthyretin (Prealbumin)" 99.22 127 99.21 99.21 1.96e-85 PDB 1BZ8 "Transthyretin (Del Val122)" 99.22 126 98.43 98.43 6.54e-83 PDB 1BZD "Tertiary Structures Of Three Amyloidogenic Transthyretin Variants And Implications For Amyloid Fibril Formation" 99.22 127 98.43 98.43 1.63e-84 PDB 1BZE "Tertiary Structures Of Three Amyloidogenic Transthyretin Variants And Implications For Amyloid Fibril Formation" 99.22 127 98.43 98.43 1.23e-84 PDB 1DVQ "Crystal Structure Of Human Transthyretin" 96.88 124 98.39 99.19 6.84e-83 PDB 1DVS "Crystal Structure Of Human Transthyretin In Complex With Resveratrol" 96.88 124 98.39 99.19 6.84e-83 PDB 1DVT "Crystal Structure Of Human Transthyretin In Complex With Flurbiprofen" 96.88 124 98.39 99.19 6.84e-83 PDB 1DVU "Crystal Structure Of Human Transthyretin In Complex With Dibenzofuran- 4,6-Dicarboxylic Acid" 96.88 124 98.39 99.19 6.84e-83 PDB 1DVX "Crystal Structure Of Human Transthyretin In Complex With Diclofenac" 96.88 124 98.39 99.19 6.84e-83 PDB 1DVY "Crystal Structure Of Transthyretin In Complex With N-(M- Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid" 96.88 124 98.39 99.19 6.84e-83 PDB 1DVZ "Crystal Structure Of Human Transthyretin In Complex With O- Trifluoromethylphenyl Anthranilic Acid" 96.88 124 98.39 99.19 6.84e-83 PDB 1E3F "Structure Of Human Transthyretin Complexed With Bromophenols: A New Mode Of Binding" 99.22 127 99.21 99.21 1.96e-85 PDB 1E4H "Structure Of Human Transthyretin Complexed With Bromophenols: A New Mode Of Binding" 99.22 127 99.21 99.21 1.96e-85 PDB 1E5A "Structure Of Human Transthyretin Complexed With Bromophenols: A New Mode Of Binding" 99.22 127 99.21 99.21 1.96e-85 PDB 1ETA "The X-Ray Crystal Structure Refinements Of Normal Human Transthyretin And The Amyloidogenic Val 30-->met Variant To 1.7 Angstro" 100.00 128 98.44 98.44 1.03e-83 PDB 1ETB "The X-Ray Crystal Structure Refinements Of Normal Human Transthyretin And The Amyloidogenic Val 30-->met Variant To 1.7 Angstro" 99.22 127 98.43 98.43 1.10e-84 PDB 1F41 "Crystal Structure Of Human Transthyretin At 1.5a Resolution" 99.22 127 99.21 99.21 1.96e-85 PDB 1F86 "Transthyretin Thr119met Protein Stabilisation" 89.84 115 98.26 98.26 9.67e-76 PDB 1FH2 "Transthyretin Stability As A Key Factor In Amyloidogenesis" 90.63 116 97.41 97.41 6.71e-72 PDB 1FHN "Transthyretin Stability As A Key Factor In Amyloidogenesis" 99.22 127 98.43 98.43 1.23e-84 PDB 1G1O "Crystal Structure Of The Highly Amyloidogenic Transthyretin Mutant Ttr G53sE54DL55S" 99.22 127 97.64 98.43 2.17e-84 PDB 1GKO "An Engineered Transthyretin Monomer That Is Non-Amyloidogenic - Unless Partially Denatured" 99.22 127 97.64 98.43 2.14e-84 PDB 1ICT "Monoclinic Form Of Human Transthyretin Complexed With Thyroxine (T4)" 99.22 127 99.21 99.21 1.96e-85 PDB 1III "Crystal Structure Of The Transthyretin Mutant Ttr Y114c-data Collected At Room Temperature" 99.22 127 98.43 98.43 4.31e-84 PDB 1IIK "Crystal Structure Of The Transthyretin Mutant Ttr Y114c-Data Collected At Cryo Temperature" 99.22 127 98.43 98.43 4.31e-84 PDB 1IJN "Crystal Structure Of The Transthyretin Mutant Ttr C10aY114C" 99.22 127 97.64 97.64 1.30e-82 PDB 1QAB "The Structure Of Human Retinol Binding Protein With Its Carrier Protein Transthyretin Reveals Interaction With The Carboxy Term" 99.22 127 98.43 99.21 3.99e-85 PDB 1QWH "A Covalent Dimer Of Transthyretin That Affects The Amyloid Pathway" 91.41 117 99.15 99.15 3.17e-77 PDB 1RLB "Retinol Binding Protein Complexed With Transthyretin" 99.22 127 98.43 99.21 3.99e-85 PDB 1SOK "Crystal Structure Of The Transthyretin Mutant A108yL110E SOLVED IN Space Group P21212" 99.22 127 97.64 97.64 3.32e-83 PDB 1SOQ "Crystal Structure Of The Transthyretin Mutant A108yL110E SOLVED IN Space Group C2" 99.22 127 97.64 97.64 3.32e-83 PDB 1THA "Mechanism Of Molecular Recognition. Structural Aspects Of 3, 3'-Diiodo-L-Thyronine Binding To Human Serum Transthyretin" 99.22 127 98.43 99.21 3.99e-85 PDB 1THC "Crystal Structure Determination At 2.3a Of Human Transthyretin-3',5'- Dibromo-2',4,4',6-Tetra-Hydroxyaurone Complex" 99.22 127 98.43 99.21 3.99e-85 PDB 1TLM "Structural Aspects Of Inotropic Bipyridine Binding: Crystal Structure Determination To 1.9 Angstroms Of The Human Serum Transth" 99.22 127 98.43 99.21 3.99e-85 PDB 1TSH "Tertiary Structures Of Three Amyloidogenic Transthyretin Variants And Implications For Amyloid Fibril Formation" 99.22 127 98.43 98.43 9.88e-85 PDB 1TT6 "The Orthorhombic Crystal Structure Of Transthyretin In Complex With Diethylstilbestrol" 99.22 127 99.21 99.21 1.96e-85 PDB 1TTA "The X-Ray Crystal Structure Refinements Of Normal Human Transthyretin And The Amyloidogenic Val30met Variant To 1.7 Angstroms R" 99.22 127 99.21 99.21 1.96e-85 PDB 1TTB "The X-Ray Crystal Structure Refinements Of Normal Human Transthyretin And The Amyloidogenic Val30met Variant To 1.7 Angstroms R" 99.22 127 98.43 98.43 1.10e-84 PDB 1TTC "The X-Ray Crystal Structure Refinements Of Normal Human Transthyretin And The Amyloidogenic Val30met Variant To 1.7 Angstroms R" 99.22 127 98.43 99.21 5.36e-85 PDB 1TTR "Transthyretin-V122I CARDIOMYOPATHIC MUTANT" 99.22 127 98.43 99.21 3.00e-85 PDB 1TYR "Transthyretin Complex With Retinoic Acid" 99.22 127 99.21 99.21 1.96e-85 PDB 1TZ8 "The Monoclinic Crystal Struture Of Transthyretin In Complex With Diethylstilbestrol" 99.22 127 99.21 99.21 1.96e-85 PDB 1U21 "Transthyretin With Tethered Inhibitor On One Monomer." 99.22 127 99.21 99.21 1.96e-85 PDB 1X7S "The X-Ray Crystallographic Structure Of The Amyloidogenic Variant Ttr Tyr78phe" 99.22 127 98.43 99.21 7.04e-85 PDB 1X7T "Structure Of Ttr R104h: A Non-Amyloidogenic Variant With Protective Clinical Effects" 99.22 127 98.43 98.43 2.44e-84 PDB 1Y1D "Crystal Structure Of Transthyretin In Complex With Iododiflunisal" 99.22 127 99.21 99.21 1.96e-85 PDB 1Z7J "Human Transthyretin (Also Called Prealbumin) Complex With 3, 3',5,5'- Tetraiodothyroacetic Acid (T4ac)" 99.22 127 99.21 99.21 1.96e-85 PDB 1ZCR "Crystal Structure Of Human Transthyretin With Bound Iodide" 100.00 128 99.22 99.22 1.68e-86 PDB 1ZD6 "Crystal Structure Of Human Transthyretin With Bound Chloride" 100.00 128 99.22 99.22 1.68e-86 PDB 2B14 "The Crystal Structure Of 2,4-Dinitrophenol In Complex With The Amyloidogenic Variant Transthyretin Leu 55 Pro" 99.22 127 100.00 100.00 1.20e-86 PDB 2B15 "The Crystal Structure Of 2,4-Dinitrophenol In Complex With Human Transthyretin" 99.22 127 99.21 99.21 1.96e-85 PDB 2B16 "The Crystal Structure Of 2,4-Dinitrophenol In Complex With The Amyloidogenic Variant Transthyretin Tyr78phe" 99.22 127 98.43 99.21 7.04e-85 PDB 2B77 "Human Transthyretin (ttr) Complexed With Diflunisal Analogues- Ttr.2', 4'-dichloro-4-hydroxy-1,1'-biphenyl-3-carboxylic Acid" 99.22 127 99.21 99.21 1.96e-85 PDB 2B9A "Human Transthyretin (ttr) Complexed With Diflunisal Analogues- Ttr.3', 5'-difluorobiphenyl-4-carboxylic Acid" 99.22 127 99.21 99.21 1.96e-85 PDB 2F7I "Human Transthyretin (Ttr) Complexed With Diflunisal Analogues- Ttr. 2',6'-Difluorobiphenyl-4-Carboxylic Acid" 99.22 127 99.21 99.21 1.96e-85 PDB 2F8I "Human Transthyretin (Ttr) Complexed With Benzoxazole" 99.22 127 99.21 99.21 1.96e-85 PDB 2FBR "Human Transthyretin (Ttr) Complexed With Bivalant Amyloid Inhibitor (4 Carbon Linker)" 99.22 127 99.21 99.21 1.96e-85 PDB 2FLM "Human Transthyretin (Ttr) Complexed With Bivalant Amyloid Inhibitor (6 Carbon Linker)" 99.22 127 99.21 99.21 1.96e-85 PDB 2G3X "Crystal Structure Of Transthyretin Mutant I84s At Acidic Ph" 99.22 127 98.43 98.43 2.50e-84 PDB 2G3Z "Crystal Structure Of Transthyretin Mutant I84a At Low Ph" 99.22 127 98.43 98.43 1.55e-84 PDB 2G4E "Crystal Structure Of Transthyretin Mutant I84a At Neutral Ph" 99.22 127 98.43 98.43 1.55e-84 PDB 2G4G "Crystal Structure Of Human Transthyretin At Ph 4.6" 99.22 127 99.21 99.21 1.96e-85 PDB 2G5U "Human Transthyretin (Ttr) Complexed With Hydroxylated Polychlorinated Biphenyl-4,4'-Dihydroxy-3,3',5,5'-Tetrachlorobiphenyl" 99.22 127 99.21 99.21 1.96e-85 PDB 2G9K "Human Transthyretin (Ttr) Complexed With Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-2',3,3',4',5-Pentachlorobiphenyl" 99.22 127 99.21 99.21 1.96e-85 PDB 2GAB "Human Transthyretin (Ttr) Complexed With Hydroxylated Polychlorinated Biphenyl-4-Hydroxy-3,3',5,4'-Tetrachlorobiphenyl" 99.22 127 99.21 99.21 1.96e-85 PDB 2H4E "Crystal Structure Of Cys10 Sulfonated Transthyretin" 99.22 127 98.43 98.43 8.77e-84 PDB 2NOY "Crystal Structure Of Transthyretin Mutant I84s At Ph 7.5" 99.22 127 98.43 98.43 2.50e-84 PDB 2PAB "Structure Of Prealbumin, Secondary, Tertiary And Quaternary Interactions Determined By Fourier Refinement At 1.8 Angstroms" 99.22 127 98.43 99.21 3.99e-85 PDB 2QEL "Crystal Structure Of The Highly Amyloidogenic Transthyretin Mutant Ttr G53s/e54d/l55s- Heated Protein" 99.22 127 97.64 98.43 2.17e-84 PDB 2QGB "Human Transthyretin (Ttr) In Apo-Form" 99.22 127 99.21 99.21 1.96e-85 PDB 2QGC "Human Transthyretin (Ttr) Complexed With 2-(3,5-Dimethyl-4- Hydroxyphenyl)benzoxazole" 99.22 127 99.21 99.21 1.96e-85 PDB 2QGD "Human Transthyretin (Ttr) Complexed With 2-(3,5-Dibromo-4- Hydroxyphenyl)benzoxazole" 99.22 127 99.21 99.21 1.96e-85 PDB 2QGE "Human Transthyretin (Ttr) Complexed With 2-(3,5-Dimethylphenyl) Benzoxazole" 99.22 127 99.21 99.21 1.96e-85 PDB 2ROX "Transthyretin (Also Called Prealbumin) Complex With Thyroxine (T4)" 99.22 127 99.21 99.21 1.96e-85 PDB 2ROY "Transthyretin (Also Called Prealbumin) Complex With 3',5'-Dinitro-N- Acetyl-L-Thyronine" 99.22 127 99.21 99.21 1.96e-85 PDB 2TRH "Tertiary Structures Of Three Amyloidogenic Transthyretin Variants And Implications For Amyloid Fibril Formation" 99.22 127 98.43 98.43 1.36e-83 PDB 2TRY "Tertiary Structures Of Three Amyloidogenic Transthyretin Variants And Implications For Amyloid Fibril Formation" 99.22 127 98.43 98.43 2.08e-84 PDB 2WQA "Complex Of Ttr And Rbp4 And Oleic Acid" 99.22 129 99.21 99.21 1.80e-85 PDB 3A4D "Crystal Structure Of Human Transthyretin (Wild-Type)" 99.22 127 99.21 99.21 1.96e-85 PDB 3A4E "Crystal Structure Of Human Transthyretin (e54g)" 99.22 127 98.43 98.43 2.98e-84 PDB 3A4F "Crystal Structure Of Human Transthyretin (e54k)" 99.22 127 98.43 99.21 7.27e-85 PDB 3B56 "Crystal Structure Of Transthyretin In Complex With 3,5- Diiodosalicylic Acid" 99.22 127 99.21 99.21 1.96e-85 PDB 3BSZ "Crystal Structure Of The Transthyretin-retinol Binding Protein-fab Complex" 99.22 127 99.21 99.21 1.96e-85 PDB 3BT0 "Crystal Structure Of Transthyretin Variant V20s" 99.22 127 98.43 98.43 1.50e-84 PDB 3CBR "Crystal Structure Of Human Transthyretin (Ttr) At Ph3.5" 99.22 127 99.21 99.21 1.96e-85 PDB 3CFM "Crystal Structure Of The Apo Form Of Human Wild-Type Transthyretin" 92.19 118 99.15 99.15 9.03e-79 PDB 3CFN "Crystal Structure Of Human Transthyretin In Complex With 1-Anilino-8- Naphthalene Sulfonate" 92.19 118 99.15 99.15 9.03e-79 PDB 3CFQ "Crystal Structure Of Human Wild-Type Transthyretin In Complex With Diclofenac" 92.19 118 99.15 99.15 9.03e-79 PDB 3CFT "Crystal Structure Of Human Transthyretin In Complex With 1- Amino-5-Naphthalene Sulfonate" 92.19 118 99.15 99.15 9.03e-79 PDB 3CN0 "Human Transthyretin (Ttr) In Complex With 3,5-Dimethyl-4- Hydroxystilbene" 99.22 127 99.21 99.21 1.96e-85 PDB 3CN1 "Human Transthyretin (Ttr) In Complex With 3,5-Dibromo-4- Hydroxystilbene" 99.22 127 99.21 99.21 1.96e-85 PDB 3CN2 "Human Transthyretin (Ttr) In Complex With 3,5-Dibromo-4- Hydroxybiphenyl" 99.22 127 99.21 99.21 1.96e-85 PDB 3CN3 "Human Transthyretin (Ttr) In Complex With 1,3-Dibromo-2- Hydroxy-5-Phenoxybenzene" 99.22 127 99.21 99.21 1.96e-85 PDB 3CN4 "Human Transthyretin (Ttr) In Complex With N-(3,5-Dibromo-4- Hydroxyphenyl)benzamide" 99.22 127 99.21 99.21 1.96e-85 PDB 3CXF "Crystal Structure Of Transthyretin Variant Y114h" 99.22 127 98.43 99.21 1.48e-84 PDB 3D2T "Human Transthyretin (ttr) Complexed With Diflunisal" 99.22 127 99.21 99.21 1.96e-85 PDB 3D7P "Crystal Structure Of Human Transthyretin (Ttr) At Ph 4.0" 99.22 127 99.21 99.21 1.96e-85 PDB 3DGD "Crystal Structure Of The F87mL110M MUTANT OF HUMAN TRANSTHYRETIN AT Ph 4.6" 99.22 127 97.64 98.43 2.14e-84 PDB 3DID "Crystal Structure Of The F87mL110M MUTANT OF HUMAN TRANSTHYRETIN AT Ph 4.6 Soaked" 99.22 127 97.64 98.43 2.14e-84 PDB 3DJR "Crystal Structure Of Transthyretin Variant L58h At Neutral Ph" 99.22 127 98.43 98.43 4.22e-84 PDB 3DJS "Crystal Structure Of Transthyretin Variant L58h At Acidic Ph" 99.22 127 98.43 98.43 4.22e-84 PDB 3DJT "Crystal Structure Of Transthyretin Variant V30m At Acidic Ph" 99.22 127 98.43 99.21 5.36e-85 PDB 3DJZ "Crystal Structure Of Transthyretin Variant L55p At Neutral Ph" 99.22 127 100.00 100.00 1.20e-86 PDB 3DK0 "Crystal Structure Of Transthyretin Variant L55p At Acidic Ph" 99.22 127 100.00 100.00 1.20e-86 PDB 3DK2 "Crystal Structure Of Transthyretin Variant Y114h At Acidic Ph" 99.22 127 98.43 99.21 1.48e-84 PDB 3DO4 "Crystal Structure Of Transthyretin Variant T60a At Acidic Ph" 99.22 127 98.43 98.43 9.88e-85 PDB 3ESN "Human Transthyretin (Ttr) Complexed With N-(3,5-Dibromo-4- Hydroxyphenyl)-2,6-Dimethylbenzamide" 99.22 127 99.21 99.21 1.96e-85 PDB 3ESO "Human Transthyretin (Ttr) Complexed With N-(3,5-Dibromo-4- Hydroxyphenyl)-2,5-Dichlorobenzamide" 99.22 127 99.21 99.21 1.96e-85 PDB 3ESP "Human Transthyretin (Ttr) Complexed With N-(3,5-Dibromo-4- Hydroxyphenyl)-3,5-Dimethyl-4-Hydroxybenzamide" 99.22 127 99.21 99.21 1.96e-85 PDB 3FC8 "Crystal Structure Of Transthyretin In Complex With Iododiflunisal-Betaalaome" 96.88 124 99.19 99.19 5.15e-83 PDB 3FCB "Crystal Structure Of Transthyretin In Complex With Iododiflunisal-Betaalaoh" 96.88 124 99.19 99.19 5.15e-83 PDB 3GLZ "Human Transthyretin (Ttr) Complexed With(E)-3-(2- (Trifluoromethyl)benzylideneaminooxy)propanoic Acid (Inhibitor 11)" 99.22 127 99.21 99.21 1.96e-85 PDB 3GPS "Crystal Structure Of The F87mL110M MUTANT OF HUMAN TRANSTHYRETIN AT Ph 5.5" 99.22 127 97.64 98.43 2.14e-84 PDB 3GRB "Crystal Structure Of The F87mL110M MUTANT OF HUMAN TRANSTHYRETIN AT Ph 6.5" 99.22 127 97.64 98.43 2.14e-84 PDB 3GRG "Crystal Structure Of The F87mL110M MUTANT OF HUMAN TRANSTHYRETIN AT Ph 7.5" 99.22 127 97.64 98.43 2.14e-84 PDB 3GS0 "Human Transthyretin (Ttr) Complexed With (S)-3-(9h-Fluoren- 9-Ylideneaminooxy)-2-Methylpropanoic Acid (Inhibitor 16)" 99.22 127 99.21 99.21 1.96e-85 PDB 3GS4 "Human Transthyretin (Ttr) Complexed With 3-(9h-Fluoren-9- Ylideneaminooxy)propanoic Acid (Inhibitor 15)" 99.22 127 99.21 99.21 1.96e-85 PDB 3GS7 "Human Transthyretin (Ttr) Complexed With (E)-3-(2- Methoxybenzylideneaminooxy)propanoic Acid (Inhibitor 13)" 99.22 127 99.21 99.21 1.96e-85 PDB 3HJ0 "Transthyretin In Complex With A Covalent Small Molecule Kinetic Stabilizer" 99.22 127 98.43 98.43 8.77e-84 PDB 3I9A "Crystal Structure Of Human Transthyretin Variant A25t - #1" 99.22 127 98.43 98.43 1.10e-84 PDB 3I9I "Crystal Structure Of Human Transthyretin Variant A25t - #2" 90.63 116 98.28 98.28 1.28e-76 PDB 3I9P "Crystal Structure Of Human Transthyretin - Wild Type" 90.63 116 99.14 99.14 3.58e-77 PDB 3IMR "Transthyretin In Complex With (E)-2,6-Dibromo-4-(2,6- Dichlorostyryl)phenol" 99.22 127 99.21 99.21 1.96e-85 PDB 3IMS "Transthyretin In Complex With 2,6-Dibromo-4-(2,6- Dichlorophenethyl)phenol" 99.22 127 99.21 99.21 1.96e-85 PDB 3IMT "Transthyretin In Complex With (E)-4-(4-Aminostyryl)-2,6- Dibromophenol" 99.22 127 99.21 99.21 1.96e-85 PDB 3IMU "Transthyretin In Complex With (E)-4-(3-Aminostyryl)-2,6- Dibromoaniline" 99.22 127 99.21 99.21 1.96e-85 PDB 3IMV "Transthyretin In Complex With (E)-4-(4-Aminostyryl)-2,6- Dibromoaniline" 99.22 127 99.21 99.21 1.96e-85 PDB 3IMW "Transthyretin In Complex With (E)-2,6-Dibromo-4-(2,6- Dimethoxystyryl)aniline" 99.22 127 99.21 99.21 1.96e-85 PDB 3IPB "Human Transthyretin (Ttr) Complexed With A Palindromic Bivalent Amyloid Inhibitor (11 Carbon Linker)." 99.22 127 99.21 99.21 1.96e-85 PDB 3IPE "Human Transthyretin (Ttr) Complexed With A Palindromic Bivalent Amyloid Inhibitor (7 Carbon Linker)." 99.22 127 99.21 99.21 1.96e-85 PDB 3KGS "V30m Mutant Human Transthyretin (Ttr) (Apov30m) Ph 7.5" 99.22 127 98.43 99.21 5.36e-85 PDB 3KGT "V30m Mutant Human Transthyretin (Ttr) Complexed With Geniste (V30m:gen) Ph 7.5" 99.22 127 98.43 99.21 5.36e-85 PDB 3KGU "Wild Type Human Transthyretin (Ttr) Complexed With Genistein (Ttrwt:gen) Ph 7.5" 99.22 127 99.21 99.21 1.96e-85 PDB 3M1O "Human Transthyretin (Ttr) Complexed With 2-((3,5-Dichloro-4- Hydroxyphenyl)amino)benzoic Acid" 99.22 127 99.21 99.21 1.96e-85 PDB 3NEE "Wild Type Human Transthyretin (Ttr) Complexed With Gc-1 (Ttrwt:gc-1)" 90.63 116 99.14 99.14 3.58e-77 PDB 3NEO "Wild Type Human Transthyretin (Ttr) Complexed With Gc-24 (Ttrwt:gc-24)" 90.63 116 99.14 99.14 3.58e-77 PDB 3NES "V30m Mutant Human Transthyretin (Ttr) Complexed With Gc-1 (V30m:gc-1)" 90.63 116 98.28 99.14 6.81e-77 PDB 3NEX "V30m Mutant Human Transthyretin (Ttr) Complexed With Gc-24 (V30m:gc- 24)" 90.63 116 98.28 99.14 6.81e-77 PDB 3NG5 "Crystal Structure Of V30m Transthyretin Complexed With (-)- Epigallocatechin Gallate (Egcg)" 99.22 127 98.43 99.21 5.36e-85 PDB 3OZK "Crystal Structure Of Human Transthyretin Variant A25t In Complex With Thyroxine (T4)" 99.22 127 98.43 98.43 1.10e-84 PDB 3OZL "Crystal Structure Of Human Transthyretin Variant A25t In Complex With Flufenamic Acid" 99.22 127 98.43 98.43 1.10e-84 PDB 3P3R "Transthyretin In Complex With (3,4-Dihydroxy-5-Nitrophenyl)(2- Fluorophenyl)methanone" 99.22 127 99.21 99.21 1.96e-85 PDB 3P3S "Human Transthyretin (Ttr) Complexed With (Z)-5-(3,5-Dibromo-4- Hydroxybenzylidene)-Imino-1-Methylimidazolidin-4-One" 99.22 127 99.21 99.21 1.96e-85 PDB 3P3T "Human Transthyretin (Ttr) Complexed With 4-(3-(2-Flourophenoxy) Propyl)-3,5-Dimethyl-1h-Pyrazole" 99.22 127 99.21 99.21 1.96e-85 PDB 3P3U "Human Transthyretin (Ttr) Complexed With 5-(2-Ethoxyphenyl)-3- (Pyridin-4-Yl)-1,2,4-Oxadiazole" 99.22 127 99.21 99.21 1.96e-85 PDB 3SSG "Structure Of Transthyretin L55p In Complex With Zn" 99.22 127 100.00 100.00 1.20e-86 PDB 3TCT "Structure Of Wild-Type Ttr In Complex With Tafamidis" 99.22 127 99.21 99.21 1.96e-85 PDB 3TFB "Transthyretin Natural Mutant A25t" 90.63 116 98.28 98.28 1.28e-76 PDB 3U2I "X-Ray Crystal Structure Of Human Transthyretin At Room Temperature" 90.63 117 99.14 99.14 1.94e-76 PDB 3U2J "Neutron Crystal Structure Of Human Transthyretin" 90.63 117 99.14 99.14 1.94e-76 PDB 3W3B "Crystal Structure Of Wild-type Human Transthyretin" 99.22 127 99.21 99.21 1.96e-85 PDB 4ABQ "Crystal Structure Of Transthyretin In Complex With Ligand C-1" 96.88 124 99.19 99.19 5.15e-83 PDB 4ABU "Crystal Structure Of Transthyretin In Complex With Ligand C-2" 96.88 124 99.19 99.19 5.15e-83 PDB 4ABV "Crystal Structure Of Transthyretin In Complex With Ligand C-3" 96.88 124 99.19 99.19 5.15e-83 PDB 4ABW "Crystal Structure Of Transthyretin In Complex With Ligand C-6" 96.88 124 99.19 99.19 5.15e-83 PDB 4AC2 "Crystal Structure Of Transthyretin In Complex With Ligand C-7" 96.88 124 99.19 99.19 5.15e-83 PDB 4AC4 "Crystal Structure Of Transthyretin In Complex With Ligand C-18" 99.22 127 99.21 99.21 1.96e-85 PDB 4ACT "Crystal Structure Of Transthyretin In Complex With Ligand C-17" 99.22 127 99.21 99.21 1.96e-85 PDB 4ANK "Crystallographic Study Of Novel Transthyretin Ligands Exhibiting Negative-Cooperativity Between Two T4 Binding Sites." 99.22 147 99.21 99.21 1.04e-85 PDB 4DER "Crystal Structure Of The Wild Type Ttr Binding Apigenin (Ttrwt:api)" 90.63 116 99.14 99.14 3.58e-77 PDB 4DES "Crystal Structure Of The Wild Type Ttr Binding Chrysin (Ttrwt:chr)" 90.63 116 99.14 99.14 3.58e-77 PDB 4DET "Crystal Structure Of The Wild Type Ttr Binding Kaempferol (Ttrwt:kae)" 90.63 116 99.14 99.14 3.58e-77 PDB 4DEU "Crystal Structure Of The Wild Type Ttr Binding Naringenin (Ttrwt:nar)" 90.63 117 99.14 99.14 2.66e-77 PDB 4DEW "Crystal Structure Of The Wild Type Ttr Binding Luteolin (Ttrwt:lut)" 99.22 147 99.21 99.21 1.04e-85 PDB 4FI6 "Kinetic Stabilization Of Transthyretin Through Covalent Modification Of K15 By 3-(5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl)-" 99.22 127 99.21 99.21 1.96e-85 PDB 4FI7 "Kinetic Stabilization Of Transthyretin Through Covalent Modification Of K15 By 3-(5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadia" 99.22 127 99.21 99.21 1.96e-85 PDB 4FI8 "Kinetic Stabilization Of Transthyretin Through Covalent Modification Of K15 By 4-bromo-3-(5-(3,5-dichloro-4-hydroxyphenyl)-1,3," 99.22 127 99.21 99.21 1.96e-85 PDB 4HIQ "The Structure Of V122i Mutant Transthyretin In Complex With Ag10" 99.22 127 98.43 99.21 3.00e-85 PDB 4HIS "The Structure Of V122i Mutant Transthyretin In Complex With Tafamidis" 99.22 127 98.43 99.21 3.00e-85 PDB 4HJS "Kinetic Stabilization Of Transthyretin Through Covalent Modification Of K15 By (e)-n-(4-(4-hydroxy-3,5-dimethylstyryl)ethanesul" 90.63 116 99.14 99.14 3.58e-77 PDB 4HJT "Kinetic Stabilization Of Transthyretin Through Covalent Modification Of K15 By (e)-n-(4-(4-hydroxy-3,5-dimethylstyryl)phenyl)pr" 99.22 127 99.21 99.21 1.96e-85 PDB 4HJU "Transthyretin In Complex With (e)-n-(3-(4-hydroxy-3,5-dimethylstyryl) Phenyl)acrylamide" 99.22 127 99.21 99.21 1.96e-85 PDB 4I85 "Crystal Structure Of Transthyretin In Complex With Chf5074 At Neutral Ph" 99.22 127 99.21 99.21 1.96e-85 PDB 4I87 "Crystal Structure Of Ttr Variant I84s In Complex With Chf5074 At Acidic Ph" 99.22 127 98.43 98.43 2.50e-84 PDB 4I89 "Crystal Structure Of Transthyretin In Complex With Diflunisal At Acidic Ph" 99.22 127 98.43 98.43 2.50e-84 PDB 4IIZ "Crystal Structure Of Wild-type Human Transthyretin In Complex With Lumiracoxib" 99.22 127 99.21 99.21 1.96e-85 PDB 4IK6 "Crystal Structure Of Human Transthyretin In Complex With Lumiracoxib" 99.22 127 99.21 99.21 1.96e-85 PDB 4IK7 "Crystal Structure Of Human Transthyretin In Complex With Indomethacin" 99.22 127 99.21 99.21 1.96e-85 PDB 4IKI "Crystal Structure Of Wild-type Human Transthyretin In Complex With Indomethacin" 99.22 127 99.21 99.21 1.96e-85 PDB 4IKJ "Crystal Structure Of Wild-type Human Transthyretin In Complex With Sulindac" 99.22 127 99.21 99.21 1.96e-85 PDB 4IKK "Crystal Structure Of Wild-type Human Transthyretin In Complex With Sulindac" 99.22 127 99.21 99.21 1.96e-85 PDB 4IKL "Crystal Structure Of Wild-type Human Transthyretin In Complex With Sulindac" 99.22 127 99.21 99.21 1.96e-85 PDB 4KY2 "Transthyretin In Complex With The Fluorescent Folding Sensor (e)-7- Hydroxy-3-(4-hydroxy-3,5-dimethylstyryl)-4-methyl-2h-chrome" 99.22 127 99.21 99.21 1.96e-85 PDB 4L1S "Covalent Modification Of Transthyretin K15 By Yielding The Fluorescent Conjugate (e)-3-(dimethylamino)-5-(4-hydroxy-3,5-dimethy" 99.22 127 99.21 99.21 1.96e-85 PDB 4L1T "Transthyretin In Complex With (e)-3-(dimethylamino)-5-(4-hydroxy-3,5- Dimethylstyryl)benzoic Acid" 99.22 127 99.21 99.21 1.96e-85 PDB 4MAS "High Resolution Structure Of Wild Type Human Transthyretin In Complex With 3,3',5,5'-tetrachloro-[1,1'-biphenyl]-4,4'diol" 99.22 127 99.21 99.21 1.96e-85 PDB 4MRB "Wild Type Human Transthyretin Ph 7.5" 99.22 127 99.21 99.21 1.96e-85 PDB 4MRC "Human Transthyretin Ser52pro Mutant" 98.44 126 98.41 98.41 1.47e-83 PDB 4N85 "Crystal Structure Of Human Transthyretin" 99.22 159 99.21 99.21 1.90e-85 PDB 4N86 "Crystal Structure Of Human Transthyretin Complexed With Glabridin" 99.22 159 99.21 99.21 1.90e-85 PDB 4N87 "Crystal Structure Of V30m Mutant Human Transthyretin Complexed With Glabridin" 99.22 159 98.43 99.21 4.18e-85 PDB 4PM1 "Human Transthyretin (ttr) Complexed With 16-alpha-bromo-estradiol" 99.22 127 99.21 99.21 1.96e-85 PDB 4PME "Human Transthyretin (ttr) Complexed With Ferulic Acid And Curcumin" 92.19 118 99.15 99.15 8.10e-79 PDB 4PMF "Human Transthyretin (ttr) Complexed With Curcumin" 91.41 117 99.15 99.15 5.13e-78 PDB 4PVL "X-ray Structure Of Human Transthyretin (ttr) At Room Temperature To 1.9a Resolution" 100.00 130 99.22 99.22 2.21e-86 PDB 4PVM "Neutron Structure Of Human Transthyretin (ttr) At Room Temperature To 2.0a Resolution (laue)" 100.00 130 99.22 99.22 2.21e-86 PDB 4PVN "Neutron Structure Of Human Transthyretin (ttr) At Room Temperature To 2.3a Resolution (monochromatic)" 100.00 130 99.22 99.22 2.21e-86 PDB 4PWE "Crystal Structure Of V30m Mutant Human Transthyretin" 99.22 159 98.43 99.21 4.18e-85 PDB 4PWF "Crystal Structure Of V30m Mutant Human Transthyretin Complexed With Ferulic Acid Phenethyl Ester" 99.22 159 98.43 99.21 4.18e-85 PDB 4PWG "Crystal Structure Of V30m Mutant Human Transthyretin Complexed With Caffeic Acid Ethyl Ester" 99.22 159 98.43 99.21 4.18e-85 PDB 4PWH "Crystal Structure Of V30m Mutant Human Transthyretin Complexed With Caffeic Acid 1,1-dimethylallyl Ester" 99.22 159 98.43 99.21 4.18e-85 PDB 4PWI "Crystal Structure Of V30m Mutant Human Transthyretin Complexed With Rosmarinic Acid" 99.22 159 98.43 99.21 4.18e-85 PDB 4PWJ "Crystal Structure Of V30m Mutant Human Transthyretin Complexed With Nordihydroguaiaretic Acid" 99.22 159 98.43 99.21 4.18e-85 PDB 4PWK "Crystal Structure Of V30m Mutant Human Transthyretin Complexed With Dihydroguaiaretic Acid" 99.22 159 98.43 99.21 4.18e-85 PDB 4QRF "Crystal Structure Of V30m Mutant Human Transthyretin Complexed With Caffeic Acid Phenethyl Ester" 99.22 159 98.43 99.21 4.18e-85 PDB 5TTR "Leu 55 Pro Transthyretin Crystal Structure" 99.22 127 100.00 100.00 1.20e-86 DBJ BAA00059 "prealbumin [Homo sapiens]" 99.22 147 98.43 99.21 2.66e-85 DBJ BAG34987 "unnamed protein product [Homo sapiens]" 99.22 147 99.21 99.21 1.04e-85 EMBL CAA42087 "transthyretin [Homo sapiens]" 99.22 147 99.21 99.21 1.04e-85 EMBL CAG33189 "TTR [Homo sapiens]" 99.22 147 98.43 99.21 3.66e-85 GB AAA60011 "prealbumin [Homo sapiens]" 99.22 147 99.21 99.21 1.04e-85 GB AAA60012 "prealbumin [Homo sapiens]" 99.22 147 99.21 99.21 1.04e-85 GB AAA60013 "prealbumin precursor, partial [Homo sapiens]" 99.22 147 99.21 99.21 1.04e-85 GB AAA60018 "prealbumin [Homo sapiens]" 99.22 147 98.43 99.21 2.66e-85 GB AAA61181 "transthyretin, partial [Homo sapiens]" 91.41 117 99.15 99.15 3.17e-77 PRF 0908191A "prealbumin,thyroxine binding" 99.22 127 99.21 99.21 1.96e-85 PRF 1008142A "prealbumin variant" 99.22 127 97.64 98.43 2.24e-83 PRF 1101213A "protein,amyloid fibril" 99.22 127 99.21 99.21 1.96e-85 PRF 1709210A transthyretin 99.22 147 99.21 99.21 1.04e-85 REF NP_000362 "transthyretin precursor [Homo sapiens]" 99.22 147 99.21 99.21 1.04e-85 SP P02766 "RecName: Full=Transthyretin; AltName: Full=ATTR; AltName: Full=Prealbumin; AltName: Full=TBPA; Flags: Precursor [Homo sapiens]" 99.22 147 99.21 99.21 1.04e-85 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TTR_L55P 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 $TTR_L55P 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $TTR_L55P . mM 0.3 1.5 '[U-C13; U-N15]' D2O 100 % . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Native_State _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 0.1 n/a temperature 298 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 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_TTR_L55P_cs _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Native_State _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'TTR subunit 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 . 3 PRO CA C 63.022 0.100 1 2 . 4 THR N N 113.389 0.015 1 3 . 4 THR H H 8.154 0.002 1 4 . 4 THR CA C 61.503 0.100 1 5 . 5 GLY N N 110.786 0.019 1 6 . 5 GLY H H 8.280 0.010 1 7 . 5 GLY CA C 45.053 0.100 1 8 . 6 THR N N 112.777 0.033 1 9 . 6 THR H H 8.021 0.008 1 10 . 6 THR CA C 61.451 0.100 1 11 . 7 GLY N N 110.861 0.055 1 12 . 7 GLY H H 8.332 0.009 1 13 . 7 GLY CA C 44.939 0.100 1 14 . 8 GLU N N 120.365 0.049 1 15 . 8 GLU H H 8.114 0.005 1 16 . 8 GLU CA C 55.860 0.100 1 17 . 9 SER N N 116.891 0.013 1 18 . 9 SER H H 8.255 0.008 1 19 . 9 SER CA C 57.965 0.100 1 20 . 10 LYS N N 123.094 0.150 1 21 . 10 LYS H H 8.308 0.001 1 22 . 10 LYS CA C 55.126 0.100 1 23 . 11 CYS N N 120.356 0.062 1 24 . 11 CYS H H 8.297 0.005 1 25 . 11 CYS CA C 51.247 0.100 1 26 . 13 LEU N N 118.715 0.214 1 27 . 13 LEU H H 6.903 0.115 1 28 . 14 MET N N 126.919 0.100 1 29 . 14 MET H H 8.891 0.010 1 30 . 15 VAL N N 121.962 0.253 1 31 . 15 VAL H H 7.484 0.064 1 32 . 16 LYS N N 128.163 0.100 1 33 . 16 LYS H H 8.744 0.010 1 34 . 17 VAL N N 126.107 0.107 1 35 . 17 VAL H H 9.010 0.012 1 36 . 17 VAL CA C 60.710 0.100 1 37 . 18 LEU N N 126.270 0.043 1 38 . 18 LEU H H 8.708 0.011 1 39 . 18 LEU CA C 53.429 0.100 1 40 . 19 ASP N N 121.601 0.001 1 41 . 19 ASP H H 8.646 0.018 1 42 . 19 ASP CA C 53.108 0.100 1 43 . 20 ALA N N 127.941 0.083 1 44 . 20 ALA H H 9.040 0.017 1 45 . 20 ALA CA C 58.396 0.100 1 46 . 21 VAL N N 120.672 0.100 1 47 . 21 VAL H H 9.769 0.010 1 48 . 22 ARG N N 116.577 0.100 1 49 . 22 ARG CA C 8.369 0.100 1 50 . 23 GLY N N 109.080 0.100 1 51 . 23 GLY H H 7.538 0.010 1 52 . 23 GLY CA C 46.550 0.100 1 53 . 24 SER N N 111.361 0.082 1 54 . 24 SER H H 7.376 0.021 1 55 . 24 SER CA C 55.059 0.100 1 56 . 25 PRO CA C 62.570 0.100 1 57 . 26 ALA N N 127.607 0.131 1 58 . 26 ALA H H 8.310 0.014 1 59 . 26 ALA CA C 50.702 0.100 1 60 . 27 ILE N N 127.587 0.160 1 61 . 27 ILE H H 7.916 0.004 1 62 . 27 ILE CA C 61.555 0.100 1 63 . 28 ASN N N 122.637 0.160 1 64 . 28 ASN H H 8.014 0.007 1 65 . 28 ASN CA C 54.236 0.100 1 66 . 29 VAL N N 120.249 0.214 1 67 . 29 VAL H H 8.509 0.009 1 68 . 29 VAL CA C 60.982 0.100 1 69 . 30 ALA N N 130.845 0.219 1 70 . 30 ALA H H 9.045 0.008 1 71 . 30 ALA CA C 52.634 0.100 1 72 . 31 VAL N N 122.018 0.116 1 73 . 31 VAL H H 8.193 0.011 1 74 . 31 VAL CA C 60.385 0.100 1 75 . 32 HIS N N 123.982 0.025 1 76 . 32 HIS H H 9.049 0.007 1 77 . 32 HIS CA C 54.246 0.100 1 78 . 33 VAL N N 121.557 0.061 1 79 . 33 VAL H H 9.219 0.004 1 80 . 33 VAL CA C 59.368 0.100 1 81 . 34 PHE N N 128.213 0.018 1 82 . 34 PHE H H 9.927 0.013 1 83 . 34 PHE CA C 55.802 0.100 1 84 . 35 ARG N N 122.679 0.030 1 85 . 35 ARG H H 9.496 0.010 1 86 . 35 ARG CA C 53.965 0.100 1 87 . 36 LYS N N 130.052 0.067 1 88 . 36 LYS H H 8.570 0.008 1 89 . 36 LYS CA C 56.772 0.100 1 90 . 37 ALA N N 131.295 0.148 1 91 . 37 ALA H H 8.757 0.009 1 92 . 37 ALA CA C 50.540 0.100 1 93 . 38 ALA N N 122.043 0.081 1 94 . 38 ALA H H 8.309 0.015 1 95 . 38 ALA CA C 53.716 0.100 1 96 . 39 ASP N N 115.748 0.073 1 97 . 39 ASP H H 7.703 0.008 1 98 . 39 ASP CA C 52.772 0.100 1 99 . 40 ASP N N 113.225 0.106 1 100 . 40 ASP H H 7.903 0.008 1 101 . 40 ASP CA C 55.579 0.100 1 102 . 41 THR N N 110.817 0.117 1 103 . 41 THR H H 7.254 0.007 1 104 . 41 THR CA C 61.011 0.100 1 105 . 42 TRP N N 120.105 0.073 1 106 . 42 TRP H H 8.403 0.005 1 107 . 42 TRP CA C 55.289 0.100 1 108 . 42 TRP NE1 N 128.932 0.100 1 109 . 42 TRP HE1 H 9.897 0.010 1 110 . 43 GLU N N 126.272 0.040 1 111 . 43 GLU H H 9.223 0.010 1 112 . 43 GLU CA C 52.702 0.100 1 113 . 44 PRO CA C 64.431 0.100 1 114 . 45 PHE N N 125.364 0.051 1 115 . 45 PHE H H 8.756 0.014 1 116 . 45 PHE CA C 58.765 0.000 1 117 . 46 ALA N N 119.215 0.120 1 118 . 46 ALA H H 8.011 0.014 1 119 . 46 ALA CA C 51.719 0.100 1 120 . 47 SER N N 114.180 0.047 1 121 . 47 SER H H 8.574 0.013 1 122 . 47 SER CA C 57.284 0.100 1 123 . 48 GLY N N 109.030 0.178 1 124 . 48 GLY H H 8.583 0.018 1 125 . 48 GLY CA C 44.842 0.100 1 126 . 49 LYS N N 120.203 0.004 1 127 . 49 LYS H H 8.489 0.009 1 128 . 49 LYS CA C 53.498 0.100 1 129 . 50 THR N N 113.167 0.046 1 130 . 50 THR H H 8.929 0.011 1 131 . 50 THR CA C 61.969 0.100 1 132 . 51 SER N N 119.279 0.171 1 133 . 51 SER H H 7.550 0.003 1 134 . 51 SER CA C 56.820 0.100 1 135 . 52 GLU N N 118.795 0.169 1 136 . 52 GLU H H 9.132 0.013 1 137 . 52 GLU CA C 58.877 0.100 1 138 . 53 SER N N 111.428 0.039 1 139 . 53 SER H H 8.014 0.004 1 140 . 53 SER CA C 57.544 0.100 1 141 . 54 GLY N N 110.779 0.035 1 142 . 54 GLY H H 8.443 0.008 1 143 . 54 GLY CA C 45.330 0.100 1 144 . 55 GLU N N 115.853 0.207 1 145 . 55 GLU H H 7.048 0.017 1 146 . 55 GLU CA C 52.103 0.100 1 147 . 56 PRO CA C 58.064 0.100 1 148 . 57 HIS N N 124.180 0.028 1 149 . 57 HIS H H 8.337 0.041 1 150 . 57 HIS CA C 55.313 0.013 1 151 . 58 GLY N N 113.989 0.422 1 152 . 58 GLY H H 8.446 0.076 1 153 . 58 GLY CA C 46.587 0.100 1 154 . 59 LEU N N 120.624 0.249 1 155 . 59 LEU H H 8.345 0.016 1 156 . 59 LEU CA C 57.659 0.100 1 157 . 60 THR N N 108.207 0.078 1 158 . 60 THR H H 7.615 0.098 1 159 . 60 THR CA C 59.366 0.100 1 160 . 61 THR N N 110.171 0.041 1 161 . 61 THR H H 8.366 0.008 1 162 . 61 THR CA C 58.914 0.100 1 163 . 62 GLU N N 121.127 0.103 1 164 . 62 GLU H H 9.141 0.015 1 165 . 62 GLU CA C 59.649 0.100 1 166 . 63 GLU N N 115.948 0.074 1 167 . 63 GLU H H 8.571 0.011 1 168 . 63 GLU CA C 58.597 0.100 1 169 . 64 GLU N N 115.123 0.014 1 170 . 64 GLU H H 7.247 0.004 1 171 . 64 GLU CA C 56.633 0.100 1 172 . 65 PHE N N 123.425 0.106 1 173 . 65 PHE H H 7.835 0.007 1 174 . 65 PHE CA C 54.737 0.100 1 175 . 66 VAL N N 115.429 0.100 1 176 . 66 VAL H H 7.117 0.010 1 177 . 66 VAL CA C 59.579 0.100 1 178 . 67 GLU N N 122.071 0.041 1 179 . 67 GLU H H 8.566 0.010 1 180 . 67 GLU CA C 56.491 0.100 1 181 . 68 GLY N N 110.872 0.111 1 182 . 68 GLY H H 7.965 0.012 1 183 . 68 GLY CA C 44.430 0.100 1 184 . 69 ILE N N 120.607 0.132 1 185 . 69 ILE H H 8.272 0.007 1 186 . 69 ILE CA C 60.398 0.100 1 187 . 70 TYR N N 124.738 0.158 1 188 . 70 TYR H H 8.609 0.014 1 189 . 70 TYR CA C 56.140 0.100 1 190 . 71 LYS N N 118.522 0.047 1 191 . 71 LYS H H 8.662 0.015 1 192 . 71 LYS CA C 53.256 0.100 1 193 . 72 VAL N N 127.215 0.085 1 194 . 72 VAL H H 9.551 0.010 1 195 . 72 VAL CA C 60.702 0.100 1 196 . 73 GLU N N 128.244 0.080 1 197 . 73 GLU H H 9.766 0.007 1 198 . 73 GLU CA C 54.526 0.100 1 199 . 74 ILE N N 125.886 0.020 1 200 . 74 ILE H H 9.057 0.004 1 201 . 74 ILE CA C 59.509 0.100 1 202 . 75 ASP N N 127.929 0.100 1 203 . 75 ASP H H 8.566 0.015 1 204 . 75 ASP CA C 53.193 0.100 1 205 . 76 THR N N 117.055 0.063 1 206 . 76 THR H H 8.147 0.025 1 207 . 76 THR CA C 64.063 0.100 1 208 . 77 LYS N N 124.387 0.019 1 209 . 77 LYS H H 7.646 0.010 1 210 . 77 LYS CA C 60.000 0.100 1 211 . 78 SER N N 112.883 0.059 1 212 . 78 SER H H 7.987 0.044 1 213 . 78 SER CA C 61.507 0.100 1 214 . 79 TYR N N 121.116 0.036 1 215 . 79 TYR H H 6.767 0.013 1 216 . 79 TYR CA C 60.706 0.100 1 217 . 80 TRP N N 117.231 0.103 1 218 . 80 TRP H H 7.778 0.007 1 219 . 80 TRP CA C 58.750 0.100 1 220 . 80 TRP NE1 N 126.477 0.100 1 221 . 80 TRP HE1 H 10.197 0.010 1 222 . 81 LYS N N 118.211 0.105 1 223 . 81 LYS H H 8.679 0.010 1 224 . 81 LYS CA C 59.228 0.100 1 225 . 82 ALA N N 122.081 0.036 1 226 . 82 ALA H H 7.524 0.007 1 227 . 82 ALA CA C 53.965 0.100 1 228 . 83 LEU N N 117.474 0.036 1 229 . 83 LEU H H 7.282 0.003 1 230 . 83 LEU CA C 54.145 0.100 1 231 . 84 GLY N N 107.494 0.150 1 232 . 84 GLY H H 7.919 0.007 1 233 . 84 GLY CA C 45.263 0.100 1 234 . 85 ILE N N 122.760 0.056 1 235 . 85 ILE H H 7.921 0.008 1 236 . 85 ILE CA C 59.338 0.100 1 237 . 86 SER N N 121.736 0.090 1 238 . 86 SER H H 8.386 0.006 1 239 . 86 SER CA C 54.526 0.100 1 240 . 87 PRO CA C 61.177 0.100 1 241 . 88 PHE N N 115.974 0.037 1 242 . 88 PHE H H 7.325 0.002 1 243 . 88 PHE CA C 60.156 0.100 1 244 . 89 HIS N N 112.653 0.075 1 245 . 89 HIS H H 7.477 0.010 1 246 . 89 HIS CA C 57.383 0.100 1 247 . 90 GLU N N 122.868 0.132 1 248 . 90 GLU H H 8.368 0.010 1 249 . 90 GLU CA C 52.991 0.100 1 250 . 91 HIS N N 116.968 0.046 1 251 . 91 HIS H H 8.055 0.013 1 252 . 91 HIS CA C 54.296 0.100 1 253 . 92 ALA N N 120.540 0.226 1 254 . 92 ALA H H 8.331 0.009 1 255 . 92 ALA CA C 51.282 0.100 1 256 . 93 GLU N N 120.691 0.155 1 257 . 93 GLU H H 8.102 0.001 1 258 . 93 GLU CA C 54.109 0.100 1 259 . 94 VAL N N 120.963 0.100 1 260 . 94 VAL H H 8.879 0.010 1 261 . 94 VAL CA C 61.024 0.100 1 262 . 95 VAL N N 127.884 0.136 1 263 . 95 VAL H H 9.110 0.009 1 264 . 95 VAL CA C 60.772 0.100 1 265 . 96 PHE N N 124.592 0.054 1 266 . 96 PHE H H 8.995 0.011 1 267 . 96 PHE CA C 56.001 0.100 1 268 . 97 THR N N 118.255 0.063 1 269 . 97 THR H H 8.600 0.006 1 270 . 97 THR CA C 62.774 0.100 1 271 . 98 ALA N N 129.465 0.190 1 272 . 98 ALA H H 9.136 0.011 1 273 . 98 ALA CA C 49.544 0.100 1 274 . 99 ASN N N 125.008 0.012 1 275 . 99 ASN H H 8.522 0.014 1 276 . 99 ASN CA C 54.109 0.100 1 277 . 100 ASP N N 117.292 0.153 1 278 . 100 ASP H H 8.872 0.013 1 279 . 100 ASP CA C 55.118 0.100 1 280 . 101 SER N N 117.217 0.120 1 281 . 101 SER H H 8.741 0.013 1 282 . 101 SER CA C 56.869 0.100 1 283 . 102 GLY N N 109.995 0.007 1 284 . 102 GLY H H 7.155 0.010 1 285 . 102 GLY CA C 43.110 0.100 1 286 . 103 PRO CA C 57.500 0.100 1 287 . 104 ARG N N 121.209 0.020 1 288 . 104 ARG H H 8.874 0.019 1 289 . 104 ARG CA C 57.726 0.100 1 290 . 105 ARG N N 106.332 0.045 1 291 . 105 ARG H H 7.309 0.008 1 292 . 105 ARG CA C 54.501 0.100 1 293 . 106 TYR N N 121.550 0.070 1 294 . 106 TYR H H 8.777 0.017 1 295 . 106 TYR CA C 57.669 0.100 1 296 . 107 THR N N 120.464 0.192 1 297 . 107 THR H H 8.806 0.002 1 298 . 107 THR CA C 61.460 0.100 1 299 . 108 ILE N N 113.124 0.108 1 300 . 108 ILE H H 7.677 0.009 1 301 . 108 ILE CA C 57.463 0.100 1 302 . 109 ALA N N 127.264 0.193 1 303 . 109 ALA H H 9.262 0.014 1 304 . 109 ALA CA C 49.970 0.100 1 305 . 110 ALA N N 125.171 0.100 1 306 . 110 ALA H H 9.045 0.021 1 307 . 110 ALA CA C 48.262 0.100 1 308 . 111 LEU N N 124.881 0.027 1 309 . 111 LEU H H 8.804 0.006 1 310 . 111 LEU CA C 53.116 0.100 1 311 . 112 LEU N N 123.865 0.191 1 312 . 112 LEU H H 9.141 0.019 1 313 . 112 LEU CA C 55.250 0.100 1 314 . 113 SER N N 116.861 0.126 1 315 . 113 SER H H 9.011 0.015 1 316 . 113 SER CA C 57.712 0.100 1 317 . 114 PRO CA C 56.585 0.100 1 318 . 115 TYR N N 113.692 0.011 1 319 . 115 TYR H H 8.230 0.015 1 320 . 115 TYR CA C 58.016 0.100 1 321 . 116 SER N N 111.716 0.116 1 322 . 116 SER H H 7.472 0.007 1 323 . 116 SER CA C 57.615 0.100 1 324 . 117 TYR N N 119.556 0.345 1 325 . 117 TYR H H 8.327 0.007 1 326 . 117 TYR CA C 51.836 0.100 1 327 . 118 SER N N 114.152 0.074 1 328 . 118 SER H H 8.400 0.038 1 329 . 118 SER CA C 57.581 0.100 1 330 . 119 THR N N 116.153 0.187 1 331 . 119 THR H H 8.867 0.027 1 332 . 119 THR CA C 57.190 0.100 1 333 . 120 THR N N 122.133 0.147 1 334 . 120 THR H H 8.293 0.009 1 335 . 120 THR CA C 60.913 0.100 1 336 . 121 ALA N N 128.759 0.058 1 337 . 121 ALA H H 8.302 0.003 1 338 . 121 ALA CA C 49.761 0.100 1 339 . 122 VAL N N 120.687 0.159 1 340 . 122 VAL H H 8.126 0.008 1 341 . 122 VAL CA C 60.441 0.100 1 342 . 123 VAL N N 128.236 0.214 1 343 . 123 VAL H H 8.159 0.025 1 344 . 123 VAL CA C 60.870 0.100 1 345 . 124 THR N N 119.757 0.137 1 346 . 124 THR H H 8.626 0.014 1 347 . 124 THR CA C 60.178 0.100 1 348 . 125 ASN N N 121.409 0.128 1 349 . 125 ASN H H 8.629 0.014 1 350 . 125 ASN CA C 50.246 0.100 1 351 . 126 PRO CA C 63.076 0.100 1 352 . 127 LYS N N 120.271 0.036 1 353 . 127 LYS H H 7.973 0.004 1 354 . 127 LYS CA C 55.719 0.100 1 355 . 128 GLU N N 126.538 0.017 1 356 . 128 GLU H H 7.635 0.006 1 357 . 128 GLU CA C 57.626 0.100 1 stop_ save_