data_18217 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone structure of human membrane protein HIGD1A ; _BMRB_accession_number 18217 _BMRB_flat_file_name bmr18217.str _Entry_type original _Submission_date 2012-01-26 _Accession_date 2012-01-26 _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 Blain Katherine . . 2 Klammt Christian . . 3 Maslennikov Innokentiy . . 4 Kwiatkowski Witek . . 5 Choe Senyon . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 195 "13C chemical shifts" 204 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-15 update BMRB 'update entry citation' 2012-05-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18218 HIGD1B 18219 TMEM14A(NOE) 18220 TMEM14A(PRE) 18221 FAM14B 18222 TMEM141 18223 TMEM14C stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Facile backbone structure determination of human membrane proteins by NMR spectroscopy.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22609626 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Klammt Christian . . 2 Maslennikov Innokentiy . . 3 Bayrhuber Monika . . 4 Eichmann Cedric . . 5 Vajpai Navratna . . 6 Chiu 'Ellis Jeremy Chua' . . 7 Blain Katherine Y. . 8 Esquivies Luis . . 9 Kwon 'June Hyun Jung' . . 10 Balana Bartosz . . 11 Pieper Ursula . . 12 Sali Andrej . . 13 Slesinger Paul A. . 14 Kwiatkowski Witek . . 15 Riek Roland . . 16 Choe Senyon . . stop_ _Journal_abbreviation 'Nat. Methods' _Journal_name_full 'Nature methods' _Journal_volume 9 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 834 _Page_last 839 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HIGD1A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HIGD1A $HIGD1A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HIGD1A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10156.994 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; MSTDTGVSLPSYEEDQGSKL IRKAKEAPFVPVGIAGFAAI VAYGLYKLKSRGNTKMSIHL IHMRVAAQGFVVGAMTVGMG YSMYREFWAKPKP ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 THR 4 ASP 5 THR 6 GLY 7 VAL 8 SER 9 LEU 10 PRO 11 SER 12 TYR 13 GLU 14 GLU 15 ASP 16 GLN 17 GLY 18 SER 19 LYS 20 LEU 21 ILE 22 ARG 23 LYS 24 ALA 25 LYS 26 GLU 27 ALA 28 PRO 29 PHE 30 VAL 31 PRO 32 VAL 33 GLY 34 ILE 35 ALA 36 GLY 37 PHE 38 ALA 39 ALA 40 ILE 41 VAL 42 ALA 43 TYR 44 GLY 45 LEU 46 TYR 47 LYS 48 LEU 49 LYS 50 SER 51 ARG 52 GLY 53 ASN 54 THR 55 LYS 56 MET 57 SER 58 ILE 59 HIS 60 LEU 61 ILE 62 HIS 63 MET 64 ARG 65 VAL 66 ALA 67 ALA 68 GLN 69 GLY 70 PHE 71 VAL 72 VAL 73 GLY 74 ALA 75 MET 76 THR 77 VAL 78 GLY 79 MET 80 GLY 81 TYR 82 SER 83 MET 84 TYR 85 ARG 86 GLU 87 PHE 88 TRP 89 ALA 90 LYS 91 PRO 92 LYS 93 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LOM "Backbone Structure Of Human Membrane Protein Higd1a" 100.00 93 100.00 100.00 1.92e-60 DBJ BAG34758 "unnamed protein product [Homo sapiens]" 100.00 93 98.92 100.00 7.77e-60 DBJ BAI46453 "HIG1 hypoxia inducible domain family, member 1A [synthetic construct]" 100.00 93 98.92 100.00 7.77e-60 EMBL CAB53686 "hypothetical protein [Homo sapiens]" 100.00 93 98.92 100.00 7.77e-60 EMBL CAG33666 "HIG1 [Homo sapiens]" 100.00 93 98.92 100.00 7.77e-60 EMBL CAI29612 "hypothetical protein [Pongo abelii]" 100.00 93 100.00 100.00 1.92e-60 EMBL CAL38705 "hypothetical protein [synthetic construct]" 100.00 93 98.92 100.00 7.77e-60 GB AAD27767 "HSPC010 [Homo sapiens]" 100.00 93 100.00 100.00 1.92e-60 GB AAD33954 "hypoxia-inducbile gene 1 [Homo sapiens]" 100.00 93 100.00 100.00 1.92e-60 GB AAH00601 "HIG1 domain family, member 1A [Homo sapiens]" 100.00 93 100.00 100.00 1.92e-60 GB AAH09583 "HIG1 domain family, member 1A [Homo sapiens]" 100.00 93 100.00 100.00 1.92e-60 GB AAH09594 "HIG1 domain family, member 1A [Homo sapiens]" 100.00 93 100.00 100.00 1.92e-60 REF NP_001093138 "HIG1 domain family member 1A, mitochondrial isoform a [Homo sapiens]" 100.00 107 100.00 100.00 8.48e-61 REF NP_001093139 "HIG1 domain family member 1A, mitochondrial isoform b [Homo sapiens]" 100.00 93 100.00 100.00 1.92e-60 REF NP_001127074 "HIG1 domain family member 1A, mitochondrial [Pongo abelii]" 100.00 93 100.00 100.00 1.92e-60 REF NP_054775 "HIG1 domain family member 1A, mitochondrial isoform b [Homo sapiens]" 100.00 93 100.00 100.00 1.92e-60 REF XP_003256965 "PREDICTED: HIG1 domain family member 1A, mitochondrial [Nomascus leucogenys]" 100.00 93 100.00 100.00 1.92e-60 SP Q5NVQ1 "RecName: Full=HIG1 domain family member 1A, mitochondrial" 100.00 93 100.00 100.00 1.92e-60 SP Q9Y241 "RecName: Full=HIG1 domain family member 1A, mitochondrial; AltName: Full=Hypoxia-inducible gene 1 protein; AltName: Full=RCF1 h" 100.00 93 100.00 100.00 1.92e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HIGD1A 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 _Details $HIGD1A 'cell free synthesis' . E. "coli - cell free" . p23-GWN 'p23-GWN was made from pIVEX2.3d (Roche Applied Science).' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details U-15N-labeled loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIGD1A 0.2 mM [U-15N] MES-Bis-TRIS 20 mM 'natural abundance' LMPG 2 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelle _Details U-15N,13C-labeled loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIGD1A 0.2 mM '[U-15N; U-13C]' MES-Bis-TRIS 20 mM 'natural abundance' LMPG 2 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type micelle _Details U-15N,13C,2H-labeled loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIGD1A 0.2 mM '[U-15N; U-13C; U-2H]' MES-Bis-TRIS 20 mM 'natural abundance' LMPG 2 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_samples_CDL _Saveframe_category sample _Sample_type micelle _Details 'Combinatorial residue-selective 15N,13C1-labeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIGD1A 0.2 mM '[U-15N; U-13C1]' MES-Bis-TRIS 20 mM 'natural abundance' LMPG 2 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_samples_SL _Saveframe_category sample _Sample_type micelle _Details 'U-15N-labeled single-cysteine mutants with paramagnetic MTSL label' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIGD1A 0.2 mM [U-15N] MES-Bis-TRIS 20 mM 'natural abundance' LMPG 2 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_samples_DL _Saveframe_category sample _Sample_type micelle _Details 'U-15N-labeled single-cysteine mutants with diamagnetic label (MTSL analog)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIGD1A 0.2 mM [U-15N] MES-Bis-TRIS 20 mM 'natural abundance' LMPG 2 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 1.04 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_MCCL _Saveframe_category software _Name MCCL _Version 1.0 loop_ _Vendor _Address _Electronic_address '(MCCL) Kwiatkowski, Maslennikov' . . stop_ loop_ _Task 'combinatorial chemical shift assignment' 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $samples_CDL save_ save_2D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCO' _Sample_label $samples_CDL save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_13C-15N_HSQC-NOESY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-15N HSQC-NOESY-HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $samples_SL save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $samples_DL save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 40 20 mM pH 6.0 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '13C chemical shifts should be adjusted by adding 2.8ppm.' 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 water C 13 protons ppm 4.703 internal indirect . . . 0.25144953 water H 1 protons ppm 4.703 internal direct . . . 1.0 water N 15 protons ppm 4.703 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details '13C chemical shifts should be adjusted by adding 2.8ppm.' loop_ _Experiment_label '2D 1H-15N HSQC' '2D HNCO' '3D HNCO' '3D HNCA' '3D HNCACB' '3D 1H-15N NOESY' '3D 13C-15N HSQC-NOESY-HSQC' stop_ loop_ _Sample_label $samples_CDL $sample_3 $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HIGD1A _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 3 THR H H 7.939 0.01 1 2 3 3 THR C C 171.57 0.1 1 3 3 3 THR CA C 59.163 0.1 1 4 3 3 THR CB C 66.955 0.1 1 5 3 3 THR N N 113.537 0.1 1 6 4 4 ASP H H 8.398 0.01 1 7 4 4 ASP HA H 4.638 0.01 1 8 4 4 ASP C C 173.571 0.1 1 9 4 4 ASP CA C 51.553 0.1 1 10 4 4 ASP CB C 38.343 0.1 1 11 4 4 ASP N N 123.654 0.1 1 12 5 5 THR H H 7.989 0.01 1 13 5 5 THR HA H 4.287 0.01 1 14 5 5 THR C C 172.51 0.1 1 15 5 5 THR CA C 58.981 0.1 1 16 5 5 THR CB C 66.609 0.1 1 17 5 5 THR CG2 C 18.905 0.1 1 18 5 5 THR N N 113.744 0.1 1 19 6 6 GLY H H 8.257 0.01 1 20 6 6 GLY HA2 H 3.93 0.01 2 21 6 6 GLY HA3 H 3.93 0.01 2 22 6 6 GLY C C 171.199 0.1 1 23 6 6 GLY CA C 42.276 0.1 1 24 6 6 GLY N N 111.57 0.1 1 25 7 7 VAL H H 7.812 0.01 1 26 7 7 VAL HA H 3.95 0.01 1 27 7 7 VAL HB H 2.008 0.01 1 28 7 7 VAL HG1 H 0.868 0.01 2 29 7 7 VAL HG2 H 0.868 0.01 2 30 7 7 VAL C C 172.797 0.1 1 31 7 7 VAL CA C 59.257 0.1 1 32 7 7 VAL CB C 30.196 0.1 1 33 7 7 VAL CG1 C 17.558 0.1 2 34 7 7 VAL CG2 C 15.634 0.1 2 35 7 7 VAL N N 119.651 0.1 1 36 8 8 SER H H 8.267 0.01 1 37 8 8 SER HA H 4.151 0.01 1 38 8 8 SER C C 171.074 0.1 1 39 8 8 SER CA C 55.087 0.1 1 40 8 8 SER CB C 60.773 0.1 1 41 8 8 SER N N 120.56 0.1 1 42 9 9 LEU H H 8.369 0.01 1 43 9 9 LEU HA H 4.497 0.01 1 44 9 9 LEU HB2 H 1.571 0.01 2 45 9 9 LEU HB3 H 1.571 0.01 2 46 9 9 LEU C C 178.103 0.1 1 47 9 9 LEU CA C 51.037 0.1 1 48 9 9 LEU N N 125.203 0.1 1 49 11 11 SER H H 8.137 0.01 1 50 11 11 SER HA H 4.368 0.01 1 51 11 11 SER C C 171.547 0.1 1 52 11 11 SER CA C 56.798 0.1 1 53 11 11 SER CB C 61.173 0.1 1 54 11 11 SER N N 116.191 0.1 1 55 13 13 GLU H H 8.175 0.01 1 56 13 13 GLU C C 175.685 0.1 1 57 13 13 GLU CA C 54.767 0.1 1 58 13 13 GLU CB C 24.848 0.1 1 59 13 13 GLU N N 119.076 0.1 1 60 17 17 GLY H H 8.465 0.01 1 61 17 17 GLY HA2 H 3.875 0.01 2 62 17 17 GLY HA3 H 3.875 0.01 2 63 17 17 GLY C C 172.237 0.1 1 64 17 17 GLY CA C 44.087 0.1 1 65 17 17 GLY N N 107.976 0.1 1 66 18 18 SER H H 8.171 0.01 1 67 18 18 SER HA H 4.196 0.01 1 68 18 18 SER C C 170.614 0.1 1 69 18 18 SER CA C 58.101 0.1 1 70 18 18 SER CB C 60.283 0.1 1 71 18 18 SER N N 116.743 0.1 1 72 20 20 LEU H H 7.875 0.01 1 73 20 20 LEU C C 175.66 0.1 1 74 20 20 LEU CA C 54.767 0.1 1 75 20 20 LEU CB C 39.241 0.1 1 76 20 20 LEU N N 120.65 0.1 1 77 21 21 ILE H H 7.918 0.01 1 78 21 21 ILE C C 174.739 0.1 1 79 21 21 ILE CA C 61.345 0.1 1 80 21 21 ILE CB C 34.751 0.1 1 81 21 21 ILE N N 118.719 0.1 1 82 22 22 ARG H H 7.718 0.01 1 83 22 22 ARG HA H 3.952 0.01 1 84 22 22 ARG HB2 H 1.872 0.01 2 85 22 22 ARG HB3 H 1.872 0.01 2 86 22 22 ARG C C 176.041 0.1 1 87 22 22 ARG CA C 56.525 0.1 1 88 22 22 ARG CB C 26.136 0.1 1 89 22 22 ARG N N 119.064 0.1 1 90 24 24 ALA H H 7.485 0.01 1 91 24 24 ALA HB H 1.228 0.01 1 92 24 24 ALA C C 173.303 0.1 1 93 24 24 ALA CA C 47.884 0.1 1 94 24 24 ALA CB C 15.313 0.1 1 95 24 24 ALA N N 124.725 0.1 1 96 29 29 PHE H H 8.155 0.01 1 97 29 29 PHE HA H 4.316 0.01 1 98 29 29 PHE HB2 H 2.987 0.01 2 99 29 29 PHE HB3 H 2.987 0.01 2 100 29 29 PHE C C 173.309 0.1 1 101 29 29 PHE CA C 56.646 0.1 1 102 29 29 PHE CB C 35.97 0.1 1 103 29 29 PHE N N 122.535 0.1 1 104 30 30 VAL H H 7.676 0.01 1 105 30 30 VAL C C 172.935 0.1 1 106 30 30 VAL CB C 26.97 0.1 1 107 30 30 VAL N N 118.906 0.1 1 108 32 32 VAL H H 7.651 0.01 1 109 32 32 VAL C C 174.458 0.1 1 110 32 32 VAL CA C 60.527 0.1 1 111 32 32 VAL CB C 29.298 0.1 1 112 32 32 VAL CG1 C 18.713 0.1 2 113 32 32 VAL CG2 C 17.943 0.1 2 114 32 32 VAL N N 118.717 0.1 1 115 33 33 GLY H H 8.28 0.01 1 116 33 33 GLY C C 172.161 0.1 1 117 33 33 GLY CA C 42.882 0.1 1 118 33 33 GLY N N 110.345 0.1 1 119 34 34 ILE H H 8.186 0.01 1 120 34 34 ILE C C 172.023 0.1 1 121 34 34 ILE CB C 35.007 0.1 1 122 34 34 ILE N N 120.401 0.1 1 123 35 35 ALA H H 8.303 0.01 1 124 35 35 ALA HA H 3.791 0.01 1 125 35 35 ALA HB H 1.346 0.01 1 126 35 35 ALA C C 177.792 0.1 1 127 35 35 ALA CA C 51.553 0.1 1 128 35 35 ALA CB C 15.441 0.1 1 129 35 35 ALA N N 124.525 0.1 1 130 36 36 GLY H H 8.216 0.01 1 131 36 36 GLY C C 173.045 0.1 1 132 36 36 GLY CA C 43.657 0.1 1 133 36 36 GLY N N 107.031 0.1 1 134 37 37 PHE H H 8.136 0.01 1 135 37 37 PHE HB2 H 3.169 0.01 2 136 37 37 PHE HB3 H 3.169 0.01 2 137 37 37 PHE C C 174.383 0.1 1 138 37 37 PHE CA C 58.192 0.1 1 139 37 37 PHE CB C 36.162 0.1 1 140 37 37 PHE N N 122.323 0.1 1 141 38 38 ALA H H 8.548 0.01 1 142 38 38 ALA HA H 3.855 0.01 1 143 38 38 ALA HB H 1.507 0.01 1 144 38 38 ALA C C 176.706 0.1 1 145 38 38 ALA CA C 52.614 0.1 1 146 38 38 ALA CB C 15.249 0.1 1 147 38 38 ALA N N 121.349 0.1 1 148 39 39 ALA H H 7.817 0.01 1 149 39 39 ALA HA H 4.123 0.01 1 150 39 39 ALA HB H 1.507 0.01 1 151 39 39 ALA CA C 51.826 0.1 1 152 39 39 ALA CB C 14.864 0.1 1 153 39 39 ALA N N 119.651 0.1 1 154 40 40 ILE H H 7.678 0.01 1 155 40 40 ILE C C 175.282 0.1 1 156 40 40 ILE CA C 61.558 0.1 1 157 40 40 ILE CB C 35.264 0.1 1 158 40 40 ILE CG2 C 15.056 0.1 1 159 40 40 ILE CD1 C 10.566 0.1 1 160 40 40 ILE N N 120.01 0.1 1 161 41 41 VAL H H 7.93 0.01 1 162 41 41 VAL HA H 3.469 0.01 1 163 41 41 VAL HB H 2.022 0.01 1 164 41 41 VAL HG1 H 0.703 0.01 2 165 41 41 VAL HG2 H 0.81 0.01 2 166 41 41 VAL C C 174.825 0.1 1 167 41 41 VAL CA C 63.741 0.1 1 168 41 41 VAL CB C 29.49 0.1 1 169 41 41 VAL CG2 C 19.226 0.1 2 170 41 41 VAL N N 121.134 0.1 1 171 42 42 ALA H H 8.255 0.01 1 172 42 42 ALA HA H 3.949 0.01 1 173 42 42 ALA HB H 1.493 0.01 1 174 42 42 ALA C C 177.342 0.1 1 175 42 42 ALA CA C 52.371 0.1 1 176 42 42 ALA CB C 15.185 0.1 1 177 42 42 ALA N N 121.239 0.1 1 178 43 43 TYR H H 8.054 0.01 1 179 43 43 TYR HA H 4.303 0.01 1 180 43 43 TYR HB2 H 3.177 0.01 2 181 43 43 TYR HB3 H 3.177 0.01 2 182 43 43 TYR CA C 58.253 0.1 1 183 43 43 TYR N N 119.612 0.1 1 184 44 44 GLY H H 8.58 0.01 1 185 44 44 GLY HA2 H 3.604 0.01 2 186 44 44 GLY HA3 H 3.604 0.01 2 187 44 44 GLY C C 172.495 0.1 1 188 44 44 GLY CA C 44.669 0.1 1 189 44 44 GLY N N 107.49 0.1 1 190 45 45 LEU H H 8.597 0.01 1 191 45 45 LEU HA H 3.995 0.01 1 192 45 45 LEU HB2 H 1.818 0.01 2 193 45 45 LEU HB3 H 1.818 0.01 2 194 45 45 LEU HD1 H 0.842 0.01 2 195 45 45 LEU HD2 H 0.842 0.01 2 196 45 45 LEU C C 176.065 0.1 1 197 45 45 LEU CA C 54.948 0.1 1 198 45 45 LEU CB C 39.306 0.1 1 199 45 45 LEU N N 121.71 0.1 1 200 46 46 TYR H H 8.083 0.01 1 201 46 46 TYR HB2 H 3.158 0.01 2 202 46 46 TYR HB3 H 3.158 0.01 2 203 46 46 TYR CA C 57.91 0.1 1 204 46 46 TYR CB C 35.136 0.1 1 205 46 46 TYR N N 120.296 0.1 1 206 47 47 LYS H H 8.118 0.01 1 207 47 47 LYS C C 176.556 0.1 1 208 47 47 LYS CA C 54.554 0.1 1 209 47 47 LYS CB C 29.362 0.1 1 210 47 47 LYS N N 120.538 0.1 1 211 48 48 LEU H H 8.09 0.01 1 212 48 48 LEU C C 176.151 0.1 1 213 48 48 LEU CA C 55.279 0.1 1 214 48 48 LEU CB C 39.241 0.1 1 215 48 48 LEU N N 120.392 0.1 1 216 49 49 LYS H H 8.016 0.01 1 217 49 49 LYS HA H 3.995 0.01 1 218 49 49 LYS HB2 H 1.829 0.01 2 219 49 49 LYS HB3 H 1.829 0.01 2 220 49 49 LYS C C 175.464 0.1 1 221 49 49 LYS CA C 55.434 0.1 1 222 49 49 LYS CB C 29.49 0.1 1 223 49 49 LYS N N 118.795 0.1 1 224 50 50 SER H H 7.709 0.01 1 225 50 50 SER HA H 4.262 0.01 1 226 50 50 SER HB2 H 3.719 0.01 2 227 50 50 SER HB3 H 3.793 0.01 2 228 50 50 SER C C 172.273 0.1 1 229 50 50 SER CA C 56.555 0.1 1 230 50 50 SER CB C 60.54 0.1 1 231 50 50 SER N N 114.169 0.1 1 232 51 51 ARG H H 7.574 0.01 1 233 51 51 ARG HA H 4.27 0.01 1 234 51 51 ARG C C 174.261 0.1 1 235 51 51 ARG CA C 53.493 0.1 1 236 51 51 ARG CB C 27.566 0.1 1 237 51 51 ARG N N 121.428 0.1 1 238 52 52 GLY H H 8.082 0.01 1 239 52 52 GLY HA2 H 3.916 0.01 2 240 52 52 GLY HA3 H 3.916 0.01 2 241 52 52 GLY C C 171.069 0.1 1 242 52 52 GLY CA C 42.594 0.1 1 243 52 52 GLY N N 108.289 0.1 1 244 53 53 ASN H H 8.219 0.01 1 245 53 53 ASN HA H 4.738 0.01 1 246 53 53 ASN HB2 H 2.791 0.01 2 247 53 53 ASN HB3 H 2.791 0.01 2 248 53 53 ASN C C 172.785 0.1 1 249 53 53 ASN CA C 50.401 0.1 1 250 53 53 ASN CB C 36.162 0.1 1 251 53 53 ASN N N 118.991 0.1 1 252 54 54 THR H H 8.059 0.01 1 253 54 54 THR HA H 4.196 0.01 1 254 54 54 THR HG2 H 1.164 0.01 1 255 54 54 THR C C 171.744 0.1 1 256 54 54 THR CA C 59.678 0.1 1 257 54 54 THR CB C 66.891 0.1 1 258 54 54 THR CG2 C 19.034 0.1 1 259 54 54 THR N N 115.734 0.1 1 260 55 55 LYS H H 8.303 0.01 1 261 55 55 LYS HA H 4.22 0.01 1 262 55 55 LYS HB2 H 1.786 0.01 2 263 55 55 LYS HB3 H 1.786 0.01 2 264 55 55 LYS C C 173.959 0.1 1 265 55 55 LYS CA C 54.253 0.1 1 266 55 55 LYS CB C 29.875 0.1 1 267 55 55 LYS N N 123.495 0.1 1 268 56 56 MET H H 8.209 0.01 1 269 56 56 MET C C 173.045 0.1 1 270 56 56 MET CA C 53.129 0.1 1 271 56 56 MET CB C 30.153 0.1 1 272 56 56 MET N N 121.473 0.1 1 273 57 57 SER H H 7.974 0.01 1 274 57 57 SER HA H 4.413 0.01 1 275 57 57 SER HB2 H 3.78 0.01 2 276 57 57 SER HB3 H 3.877 0.01 2 277 57 57 SER CA C 55.464 0.1 1 278 57 57 SER CB C 60.698 0.1 1 279 57 57 SER N N 116.897 0.1 1 280 58 58 ILE H H 8.055 0.01 1 281 58 58 ILE C C 176.409 0.1 1 282 58 58 ILE CA C 61.181 0.1 1 283 58 58 ILE CB C 35.97 0.1 1 284 58 58 ILE N N 122.373 0.1 1 285 60 60 LEU H H 8.104 0.01 1 286 60 60 LEU C C 176.151 0.1 1 287 60 60 LEU CA C 55.646 0.1 1 288 60 60 LEU CB C 39.37 0.1 1 289 60 60 LEU N N 121.281 0.1 1 290 64 64 ARG H H 8.194 0.01 1 291 64 64 ARG HA H 4.241 0.01 1 292 64 64 ARG HB2 H 1.99 0.01 2 293 64 64 ARG HB3 H 1.99 0.01 2 294 64 64 ARG CA C 53.227 0.1 1 295 64 64 ARG CB C 29.555 0.1 1 296 64 64 ARG N N 121.168 0.1 1 297 65 65 VAL H H 7.979 0.01 1 298 65 65 VAL HA H 3.877 0.01 1 299 65 65 VAL HB H 2.086 0.01 1 300 65 65 VAL HG1 H 0.928 0.01 2 301 65 65 VAL HG2 H 0.982 0.01 2 302 65 65 VAL C C 174.347 0.1 1 303 65 65 VAL CA C 62.015 0.1 1 304 65 65 VAL CB C 29.362 0.1 1 305 65 65 VAL CG1 C 19.419 0.1 2 306 65 65 VAL CG2 C 18.585 0.1 2 307 65 65 VAL N N 119.295 0.1 1 308 66 66 ALA H H 8.008 0.01 1 309 66 66 ALA HA H 4.22 0.01 1 310 66 66 ALA HB H 1.421 0.01 1 311 66 66 ALA C C 177.256 0.1 1 312 66 66 ALA CA C 50.825 0.1 1 313 66 66 ALA CB C 15.762 0.1 1 314 66 66 ALA N N 124.247 0.1 1 315 68 68 GLN H H 8.135 0.01 1 316 68 68 GLN HA H 4.123 0.01 1 317 68 68 GLN HB2 H 2.118 0.01 2 318 68 68 GLN HB3 H 2.118 0.01 2 319 68 68 GLN CA C 54.888 0.1 1 320 68 68 GLN CB C 29.811 0.1 1 321 68 68 GLN N N 117.231 0.1 1 322 69 69 GLY H H 8.173 0.01 1 323 69 69 GLY HA2 H 3.826 0.01 2 324 69 69 GLY HA3 H 3.826 0.01 2 325 69 69 GLY C C 172.71 0.1 1 326 69 69 GLY CA C 43.454 0.1 1 327 69 69 GLY N N 107.387 0.1 1 328 70 70 PHE H H 7.987 0.01 1 329 70 70 PHE HA H 3.834 0.01 1 330 70 70 PHE HB2 H 3.137 0.01 2 331 70 70 PHE HB3 H 3.137 0.01 2 332 70 70 PHE C C 173.909 0.1 1 333 70 70 PHE CA C 57.222 0.1 1 334 70 70 PHE CB C 36.483 0.1 1 335 70 70 PHE N N 121.437 0.1 1 336 71 71 VAL H H 7.871 0.01 1 337 71 71 VAL HA H 3.748 0.01 1 338 71 71 VAL HB H 2.172 0.01 1 339 71 71 VAL C C 173.909 0.1 1 340 71 71 VAL CA C 62.225 0.1 1 341 71 71 VAL CB C 29.298 0.1 1 342 71 71 VAL N N 120.458 0.1 1 343 72 72 VAL H H 8.081 0.01 1 344 72 72 VAL HA H 3.941 0.01 1 345 72 72 VAL HB H 2.172 0.01 1 346 72 72 VAL C C 175.295 0.1 1 347 72 72 VAL CA C 62.507 0.1 1 348 72 72 VAL CB C 29.49 0.1 1 349 72 72 VAL CG1 C 19.675 0.1 2 350 72 72 VAL CG2 C 18.905 0.1 2 351 72 72 VAL N N 121.16 0.1 1 352 73 73 GLY H H 8.283 0.01 1 353 73 73 GLY C C 173.512 0.1 1 354 73 73 GLY CA C 44.374 0.1 1 355 73 73 GLY N N 108.146 0.1 1 356 74 74 ALA H H 8.117 0.01 1 357 74 74 ALA HB H 1.345 0.01 1 358 74 74 ALA C C 176.781 0.1 1 359 74 74 ALA CA C 55.282 0.1 1 360 74 74 ALA CB C 14.919 0.1 1 361 74 74 ALA N N 121.955 0.1 1 362 75 75 MET H H 8.167 0.01 1 363 75 75 MET HA H 4.27 0.01 1 364 75 75 MET HE H 2.15 0.01 1 365 75 75 MET CA C 54.979 0.1 1 366 75 75 MET CB C 25.641 0.1 1 367 75 75 MET N N 117.534 0.1 1 368 76 76 THR H H 7.87 0.01 1 369 76 76 THR C C 173.959 0.1 1 370 76 76 THR CA C 62.073 0.1 1 371 76 76 THR CB C 66.155 0.1 1 372 76 76 THR N N 115.495 0.1 1 373 77 77 VAL H H 8.03 0.01 1 374 77 77 VAL HA H 3.752 0.01 1 375 77 77 VAL HB H 2.109 0.01 1 376 77 77 VAL HG1 H 0.926 0.01 2 377 77 77 VAL HG2 H 1.024 0.01 2 378 77 77 VAL C C 175.956 0.1 1 379 77 77 VAL CA C 61.921 0.1 1 380 77 77 VAL CB C 29.234 0.1 1 381 77 77 VAL CG1 C 19.739 0.1 2 382 77 77 VAL CG2 C 18.713 0.1 2 383 77 77 VAL N N 120.223 0.1 1 384 78 78 GLY H H 8.236 0.01 1 385 78 78 GLY HA2 H 3.81 0.01 2 386 78 78 GLY HA3 H 3.81 0.01 2 387 78 78 GLY C C 172.247 0.1 1 388 78 78 GLY CA C 44.117 0.1 1 389 78 78 GLY N N 110.572 0.1 1 390 80 80 GLY H H 8.333 0.01 1 391 80 80 GLY HA2 H 3.9 0.01 2 392 80 80 GLY HA3 H 3.9 0.01 2 393 80 80 GLY C C 172.088 0.1 1 394 80 80 GLY CA C 44.152 0.1 1 395 80 80 GLY N N 108.176 0.1 1 396 81 81 TYR H H 8.43 0.01 1 397 81 81 TYR HA H 4.368 0.01 1 398 81 81 TYR HB2 H 3.078 0.01 2 399 81 81 TYR HB3 H 3.185 0.01 2 400 81 81 TYR C C 174.645 0.1 1 401 81 81 TYR CA C 57.92 0.1 1 402 81 81 TYR CB C 35.521 0.1 1 403 81 81 TYR N N 121.82 0.1 1 404 82 82 SER H H 8.238 0.01 1 405 82 82 SER HA H 4.048 0.01 1 406 82 82 SER CA C 58.647 0.1 1 407 82 82 SER CB C 59.258 0.1 1 408 82 82 SER N N 115.592 0.1 1 409 83 83 MET H H 8.165 0.01 1 410 83 83 MET HE H 2.193 0.01 1 411 83 83 MET C C 174.629 0.1 1 412 83 83 MET CA C 53.069 0.1 1 413 83 83 MET CB C 29.747 0.1 1 414 83 83 MET N N 120.864 0.1 1 415 84 84 TYR H H 8.073 0.01 1 416 84 84 TYR CA C 57.837 0.1 1 417 84 84 TYR CB C 35.777 0.1 1 418 84 84 TYR N N 120.529 0.1 1 419 85 85 ARG H H 8.04 0.01 1 420 85 85 ARG C C 175.108 0.1 1 421 85 85 ARG CA C 55.13 0.1 1 422 85 85 ARG CB C 27.373 0.1 1 423 85 85 ARG N N 118.716 0.1 1 424 86 86 GLU H H 7.879 0.01 1 425 86 86 GLU HA H 3.909 0.01 1 426 86 86 GLU HB2 H 1.722 0.01 2 427 86 86 GLU HB3 H 1.722 0.01 2 428 86 86 GLU C C 174.727 0.1 1 429 86 86 GLU CA C 54.585 0.1 1 430 86 86 GLU CB C 26.283 0.1 1 431 86 86 GLU N N 117.656 0.1 1 432 87 87 PHE H H 7.783 0.01 1 433 87 87 PHE HA H 4.391 0.01 1 434 87 87 PHE HB2 H 2.858 0.01 2 435 87 87 PHE HB3 H 2.858 0.01 2 436 87 87 PHE HD1 H 7.061 0.01 3 437 87 87 PHE HD2 H 7.061 0.01 3 438 87 87 PHE C C 173.328 0.1 1 439 87 87 PHE CA C 56.677 0.1 1 440 87 87 PHE CB C 36.74 0.1 1 441 87 87 PHE N N 116.747 0.1 1 442 88 88 TRP H H 7.658 0.01 1 443 88 88 TRP HB2 H 2.997 0.01 2 444 88 88 TRP HB3 H 3.158 0.01 2 445 88 88 TRP CA C 55.279 0.1 1 446 88 88 TRP CB C 27.215 0.1 1 447 88 88 TRP N N 118.843 0.1 1 448 89 89 ALA H H 7.504 0.01 1 449 89 89 ALA HA H 4.22 0.01 1 450 89 89 ALA HB H 1.175 0.01 1 451 89 89 ALA C C 174.175 0.1 1 452 89 89 ALA CA C 49.442 0.1 1 453 89 89 ALA CB C 16.211 0.1 1 454 89 89 ALA N N 123.538 0.1 1 455 90 90 LYS H H 7.772 0.01 1 456 90 90 LYS HA H 4.456 0.01 1 457 90 90 LYS HB2 H 1.668 0.01 2 458 90 90 LYS HB3 H 1.668 0.01 2 459 90 90 LYS C C 171.953 0.1 1 460 90 90 LYS CA C 51.189 0.1 1 461 90 90 LYS CB C 29.426 0.1 1 462 90 90 LYS N N 122.026 0.1 1 463 92 92 LYS H H 8.274 0.01 1 464 92 92 LYS HA H 4.348 0.01 1 465 92 92 LYS HB2 H 1.668 0.01 2 466 92 92 LYS HB3 H 1.668 0.01 2 467 92 92 LYS C C 171.437 0.1 1 468 92 92 LYS CA C 51.11 0.1 1 469 92 92 LYS CB C 29.362 0.1 1 470 92 92 LYS N N 124.096 0.1 1 stop_ save_