data_18223 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone structure of human membrane protein TMEM14C ; _BMRB_accession_number 18223 _BMRB_flat_file_name bmr18223.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 Klammt Christian . . 2 Vajpai Navratna . . 3 Maslennikov Innokentiy . . 4 Riek Roland . . 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" 151 "13C chemical shifts" 257 "15N chemical shifts" 101 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 18217 HIGD1A 18218 HIGD1B 18219 TMEM14A(NOE) 18220 TMEM14A(PRE) 18221 FAM14B 18222 TMEM141 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 TMEM14C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TMEM14C $TMEM14C 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_TMEM14C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11603.638 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MTSLYKKVGMQDTSSVVPLH WFGFGYAALVASGGIIGYVK AGSVPSLAAGLLFGSLAGLG AYQLSQDPRNVWVFLATSGT LAGIMGMRFYHSGKFMPAGL IAGASLLMVAKVGVSMFNRP H ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -8 MET 2 -7 THR 3 -6 SER 4 -5 LEU 5 -4 TYR 6 -3 LYS 7 -2 LYS 8 -1 VAL 9 0 GLY 10 1 MET 11 2 GLN 12 3 ASP 13 4 THR 14 5 SER 15 6 SER 16 7 VAL 17 8 VAL 18 9 PRO 19 10 LEU 20 11 HIS 21 12 TRP 22 13 PHE 23 14 GLY 24 15 PHE 25 16 GLY 26 17 TYR 27 18 ALA 28 19 ALA 29 20 LEU 30 21 VAL 31 22 ALA 32 23 SER 33 24 GLY 34 25 GLY 35 26 ILE 36 27 ILE 37 28 GLY 38 29 TYR 39 30 VAL 40 31 LYS 41 32 ALA 42 33 GLY 43 34 SER 44 35 VAL 45 36 PRO 46 37 SER 47 38 LEU 48 39 ALA 49 40 ALA 50 41 GLY 51 42 LEU 52 43 LEU 53 44 PHE 54 45 GLY 55 46 SER 56 47 LEU 57 48 ALA 58 49 GLY 59 50 LEU 60 51 GLY 61 52 ALA 62 53 TYR 63 54 GLN 64 55 LEU 65 56 SER 66 57 GLN 67 58 ASP 68 59 PRO 69 60 ARG 70 61 ASN 71 62 VAL 72 63 TRP 73 64 VAL 74 65 PHE 75 66 LEU 76 67 ALA 77 68 THR 78 69 SER 79 70 GLY 80 71 THR 81 72 LEU 82 73 ALA 83 74 GLY 84 75 ILE 85 76 MET 86 77 GLY 87 78 MET 88 79 ARG 89 80 PHE 90 81 TYR 91 82 HIS 92 83 SER 93 84 GLY 94 85 LYS 95 86 PHE 96 87 MET 97 88 PRO 98 89 ALA 99 90 GLY 100 91 LEU 101 92 ILE 102 93 ALA 103 94 GLY 104 95 ALA 105 96 SER 106 97 LEU 107 98 LEU 108 99 MET 109 100 VAL 110 101 ALA 111 102 LYS 112 103 VAL 113 104 GLY 114 105 VAL 115 106 SER 116 107 MET 117 108 PHE 118 109 ASN 119 110 ARG 120 111 PRO 121 112 HIS 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 2LOS "Backbone Structure Of Human Membrane Protein Tmem14c" 100.00 121 100.00 100.00 3.57e-78 DBJ BAD97182 "transmembrane protein 14C variant [Homo sapiens]" 92.56 112 98.21 99.11 4.05e-70 EMBL CAH92409 "hypothetical protein [Pongo abelii]" 92.56 112 97.32 97.32 3.96e-69 GB AAF36114 "HSPC194 [Homo sapiens]" 92.56 112 99.11 99.11 1.53e-70 GB AAH02496 "Transmembrane protein 14C [Homo sapiens]" 92.56 112 99.11 99.11 1.53e-70 GB AAH10086 "Transmembrane protein 14C [Homo sapiens]" 92.56 112 99.11 99.11 1.53e-70 GB ABM83488 "transmembrane protein 14C [synthetic construct]" 92.56 112 99.11 99.11 1.53e-70 GB ABM86703 "transmembrane protein 14C [synthetic construct]" 92.56 112 99.11 99.11 1.53e-70 REF NP_001129017 "transmembrane protein 14C [Pongo abelii]" 92.56 112 97.32 97.32 3.96e-69 REF NP_001158730 "transmembrane protein 14C [Homo sapiens]" 92.56 112 99.11 99.11 1.53e-70 REF NP_057546 "transmembrane protein 14C [Homo sapiens]" 92.56 112 99.11 99.11 1.53e-70 REF XP_003263552 "PREDICTED: transmembrane protein 14C isoform X3 [Nomascus leucogenys]" 92.56 112 99.11 99.11 1.53e-70 REF XP_003263553 "PREDICTED: transmembrane protein 14C isoform X3 [Nomascus leucogenys]" 92.56 112 99.11 99.11 1.53e-70 SP Q5R751 "RecName: Full=Transmembrane protein 14C [Pongo abelii]" 92.56 112 97.32 97.32 3.96e-69 SP Q9P0S9 "RecName: Full=Transmembrane protein 14C" 92.56 112 99.11 99.11 1.53e-70 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TMEM14C 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 $TMEM14C 'cell free synthesis' . E. "coli - cell free" . p23-GWN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_N _Saveframe_category sample _Sample_type micelle _Details 'U-15N-labeled protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TMEM14C 0.2 mM [U-15N] MES-BisTris 20 mM 'natural abundance' LMPG 2 % 'natural abundance' DSS 0.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_NC _Saveframe_category sample _Sample_type micelle _Details 'U-15N-13C-labeled protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TMEM14C 0.2 mM '[U-15N; U-13C]' MES-BisTris 20 mM 'natural abundance' LMPG 2 % 'natural abundance' DSS 0.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_NCD _Saveframe_category sample _Sample_type micelle _Details 'U-15N-13C-2H-labeled protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TMEM14C 0.2 mM '[U-15N; U-13C; U-2H]' MES-BisTris 20 mM 'natural abundance' LMPG 2 % 'natural abundance' DSS 0.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_ND _Saveframe_category sample _Sample_type micelle _Details 'U-15N-2H-labeled protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TMEM14C 0.2 mM '[U-15N; U-2H]' MES-BisTris 20 mM 'natural abundance' LMPG 2 % 'natural abundance' DSS 0.5 mM '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 spin label (MTSL)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TMEM14C 0.2 mM [U-15N] MES-BisTris 20 mM 'natural abundance' LMPG 2 % 'natural abundance' DSS 0.5 mM '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 analog of MTSL' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TMEM14C 0.2 mM [U-15N] MES-BisTris 20 mM 'natural abundance' LMPG 2 % 'natural abundance' DSS 0.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure analysis' 'structure visualization' 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 $sample_N save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_NC save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_NC save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_ND save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_NC save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_N 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_NC 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_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_ND 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 . 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 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 . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D 13C-15N HSQC-NOESY-HSQC' stop_ loop_ _Sample_label $sample_NC $sample_ND stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TMEM14C _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 2 11 GLN C C 176.17 0.1 1 2 3 12 ASP H H 8.275 0.01 1 3 3 12 ASP HA H 4.15 0.01 1 4 3 12 ASP HB2 H 2.682 0.01 2 5 3 12 ASP HB3 H 2.682 0.01 2 6 3 12 ASP C C 176.98 0.1 1 7 3 12 ASP CA C 54.837 0.1 1 8 3 12 ASP CB C 40.796 0.1 1 9 3 12 ASP N N 120.369 0.1 1 10 4 13 THR H H 7.99 0.01 1 11 4 13 THR HA H 4.636 0.01 1 12 4 13 THR HG2 H 1.193 0.01 1 13 4 13 THR C C 175.53 0.1 1 14 4 13 THR CA C 62.79 0.1 1 15 4 13 THR CB C 69.134 0.1 1 16 4 13 THR CG2 C 21.721 0.1 1 17 4 13 THR N N 114.22 0.1 1 18 5 14 SER H H 8.255 0.01 1 19 5 14 SER HA H 4.296 0.01 1 20 5 14 SER C C 175.2 0.1 1 21 5 14 SER CA C 59.443 0.1 1 22 5 14 SER CB C 63.438 0.1 1 23 5 14 SER N N 117.664 0.1 1 24 6 15 SER H H 8.05 0.01 1 25 6 15 SER HA H 4.317 0.01 1 26 6 15 SER C C 174.77 0.1 1 27 6 15 SER CA C 58.737 0.1 1 28 6 15 SER CB C 63.656 0.1 1 29 6 15 SER N N 117.093 0.1 1 30 7 16 VAL H H 7.775 0.01 1 31 7 16 VAL C C 176.15 0.1 1 32 7 16 VAL CA C 62.743 0.1 1 33 7 16 VAL CB C 32.215 0.1 1 34 7 16 VAL CG1 C 20.567 0.1 2 35 7 16 VAL CG2 C 21.272 0.1 2 36 7 16 VAL N N 119.995 0.1 1 37 8 17 VAL H H 7.73 0.01 1 38 8 17 VAL CA C 60.91 0.1 1 39 8 17 VAL N N 121.09 0.1 1 40 9 18 PRO C C 178.41 0.1 1 41 9 18 PRO CA C 63.51 0.1 1 42 10 19 LEU H H 7.93 0.01 1 43 10 19 LEU C C 178.91 0.1 1 44 10 19 LEU CA C 56.85 0.1 1 45 10 19 LEU CB C 41.445 0.1 1 46 10 19 LEU N N 121.41 0.1 1 47 11 20 HIS H H 8.384 0.01 1 48 11 20 HIS HA H 4.631 0.01 1 49 11 20 HIS HB2 H 3.163 0.01 2 50 11 20 HIS HB3 H 3.163 0.01 2 51 11 20 HIS C C 174.99 0.1 1 52 11 20 HIS CA C 57 0.1 1 53 11 20 HIS CB C 27.96 0.1 1 54 11 20 HIS N N 116.9 0.1 1 55 12 21 TRP C C 177.66 0.1 1 56 13 22 PHE H H 7.883 0.01 1 57 13 22 PHE HA H 4.288 0.01 1 58 13 22 PHE C C 177.41 0.1 1 59 13 22 PHE CA C 60.698 0.1 1 60 13 22 PHE CB C 38.344 0.1 1 61 13 22 PHE N N 119.238 0.1 1 62 14 23 GLY H H 7.911 0.01 1 63 14 23 GLY HA2 H 3.867 0.01 2 64 14 23 GLY HA3 H 3.867 0.01 2 65 14 23 GLY C C 176.22 0.1 1 66 14 23 GLY CA C 47.08 0.1 1 67 14 23 GLY N N 107.209 0.1 1 68 15 24 PHE H H 7.9 0.01 1 69 15 24 PHE HA H 4.413 0.01 1 70 15 24 PHE C C 177.84 0.1 1 71 15 24 PHE CA C 60.09 0.1 1 72 15 24 PHE CB C 38.849 0.1 1 73 15 24 PHE N N 121.88 0.1 1 74 16 25 GLY H H 8.32 0.01 1 75 16 25 GLY HA2 H 3.673 0.01 2 76 16 25 GLY HA3 H 3.673 0.01 2 77 16 25 GLY C C 174.91 0.1 1 78 16 25 GLY CA C 47.33 0.1 1 79 16 25 GLY N N 107.64 0.1 1 80 17 26 TYR H H 8.365 0.01 1 81 17 26 TYR HB2 H 2.934 0.01 2 82 17 26 TYR HB3 H 2.934 0.01 2 83 17 26 TYR C C 177.12 0.1 1 84 17 26 TYR CA C 61.67 0.1 1 85 17 26 TYR CB C 38.401 0.1 1 86 17 26 TYR N N 121.804 0.1 1 87 18 27 ALA H H 7.949 0.01 1 88 18 27 ALA HA H 3.883 0.01 1 89 18 27 ALA HB H 1.421 0.01 1 90 18 27 ALA C C 178.79 0.1 1 91 18 27 ALA CA C 55.04 0.1 1 92 18 27 ALA CB C 17.721 0.1 1 93 18 27 ALA N N 120.785 0.1 1 94 19 28 ALA H H 7.87 0.01 1 95 19 28 ALA CA C 54.85 0.1 1 96 19 28 ALA CB C 17.721 0.1 1 97 19 28 ALA N N 120.21 0.1 1 98 20 29 LEU H H 8 0.01 1 99 20 29 LEU CA C 52 0.1 1 100 20 29 LEU N N 120.09 0.1 1 101 21 30 VAL H H 7.947 0.01 1 102 21 30 VAL C C 178.92 0.1 1 103 21 30 VAL CA C 65.62 0.1 1 104 21 30 VAL CB C 31.277 0.1 1 105 21 30 VAL CG1 C 21.593 0.1 2 106 21 30 VAL CG2 C 21.593 0.1 2 107 21 30 VAL N N 118.299 0.1 1 108 22 31 ALA H H 7.819 0.01 1 109 22 31 ALA HA H 4.173 0.01 1 110 22 31 ALA HB H 1.429 0.01 1 111 22 31 ALA C C 179.54 0.1 1 112 22 31 ALA CA C 54.208 0.1 1 113 22 31 ALA CB C 18.442 0.1 1 114 22 31 ALA N N 122.6 0.1 1 115 23 32 SER H H 7.826 0.01 1 116 23 32 SER HA H 4.015 0.01 1 117 23 32 SER C C 175.89 0.1 1 118 23 32 SER CA C 60.49 0.1 1 119 23 32 SER CB C 63.51 0.1 1 120 23 32 SER N N 113.502 0.1 1 121 24 33 GLY H H 7.985 0.01 1 122 24 33 GLY HA2 H 3.836 0.01 2 123 24 33 GLY HA3 H 3.836 0.01 2 124 24 33 GLY C C 176.18 0.1 1 125 24 33 GLY CA C 46.65 0.1 1 126 24 33 GLY N N 109.939 0.1 1 127 25 34 GLY H H 8.235 0.01 1 128 25 34 GLY HA2 H 3.937 0.01 2 129 25 34 GLY HA3 H 3.937 0.01 2 130 25 34 GLY C C 175.33 0.1 1 131 25 34 GLY CA C 46.17 0.1 1 132 25 34 GLY N N 109.396 0.1 1 133 26 35 ILE H H 7.998 0.01 1 134 26 35 ILE C C 177.4 0.1 1 135 26 35 ILE CA C 63.83 0.1 1 136 26 35 ILE CB C 37.839 0.1 1 137 26 35 ILE N N 120.211 0.1 1 138 27 36 ILE H H 7.998 0.01 1 139 27 36 ILE C C 177.9 0.1 1 140 27 36 ILE CA C 63.85 0.1 1 141 27 36 ILE CB C 36.83 0.1 1 142 27 36 ILE N N 120.051 0.1 1 143 28 37 GLY H H 7.983 0.01 1 144 28 37 GLY C C 176.12 0.1 1 145 28 37 GLY CA C 46.8 0.1 1 146 28 37 GLY N N 107.531 0.1 1 147 29 38 TYR H H 7.726 0.01 1 148 29 38 TYR C C 176.53 0.1 1 149 29 38 TYR CA C 60.73 0.1 1 150 29 38 TYR CB C 38.488 0.1 1 151 29 38 TYR N N 120.9 0.1 1 152 30 39 VAL H H 7.849 0.01 1 153 30 39 VAL C C 177.6 0.1 1 154 30 39 VAL CA C 64.375 0.1 1 155 30 39 VAL CB C 31.421 0.1 1 156 30 39 VAL N N 117.958 0.1 1 157 31 40 LYS H H 8.072 0.01 1 158 31 40 LYS C C 177.09 0.1 1 159 31 40 LYS CA C 57.77 0.1 1 160 31 40 LYS CB C 32.215 0.1 1 161 31 40 LYS N N 120.116 0.1 1 162 32 41 ALA H H 7.786 0.01 1 163 32 41 ALA HA H 4.241 0.01 1 164 32 41 ALA HB H 1.414 0.01 1 165 32 41 ALA C C 178.78 0.1 1 166 32 41 ALA CA C 53.26 0.1 1 167 32 41 ALA CB C 18.73 0.1 1 168 32 41 ALA N N 122.082 0.1 1 169 33 42 GLY H H 7.964 0.01 1 170 33 42 GLY HA2 H 3.914 0.01 2 171 33 42 GLY HA3 H 3.914 0.01 2 172 33 42 GLY C C 174.79 0.1 1 173 33 42 GLY CA C 45.82 0.1 1 174 33 42 GLY N N 106.746 0.1 1 175 34 43 SER H H 8.049 0.01 1 176 34 43 SER HA H 4.491 0.01 1 177 34 43 SER C C 174.92 0.1 1 178 34 43 SER CA C 58.73 0.1 1 179 34 43 SER CB C 63.798 0.1 1 180 34 43 SER N N 115.541 0.1 1 181 35 44 VAL H H 8.332 0.01 1 182 35 44 VAL CA C 65.33 0.1 1 183 35 44 VAL CB C 29.33 0.1 1 184 35 44 VAL N N 121.887 0.1 1 185 37 46 SER H H 7.924 0.01 1 186 37 46 SER CA C 61.13 0.1 1 187 37 46 SER CB C 62.789 0.1 1 188 37 46 SER N N 113.762 0.1 1 189 38 47 LEU H H 8.108 0.01 1 190 38 47 LEU C C 176.44 0.1 1 191 38 47 LEU CA C 57.36 0.1 1 192 38 47 LEU CB C 41.805 0.1 1 193 38 47 LEU N N 124.45 0.1 1 194 39 48 ALA H H 8.25 0.01 1 195 39 48 ALA HB H 1.39 0.01 1 196 39 48 ALA CA C 54.61 0.1 1 197 39 48 ALA N N 121.29 0.1 1 198 40 49 ALA H H 8.145 0.01 1 199 40 49 ALA HB H 1.429 0.01 1 200 40 49 ALA C C 179.91 0.1 1 201 40 49 ALA CA C 55.11 0.1 1 202 40 49 ALA CB C 18.081 0.1 1 203 40 49 ALA N N 120.07 0.1 1 204 41 50 GLY H H 8.103 0.01 1 205 41 50 GLY HA2 H 3.906 0.01 2 206 41 50 GLY HA3 H 3.906 0.01 2 207 41 50 GLY C C 174.87 0.1 1 208 41 50 GLY CA C 46.925 0.1 1 209 41 50 GLY N N 104.977 0.1 1 210 42 51 LEU H H 7.796 0.01 1 211 42 51 LEU CA C 57.33 0.1 1 212 42 51 LEU CB C 41.805 0.1 1 213 42 51 LEU N N 122.431 0.1 1 214 43 52 LEU H H 7.862 0.01 1 215 43 52 LEU C C 179.91 0.1 1 216 43 52 LEU CA C 57.77 0.1 1 217 43 52 LEU CB C 41.372 0.1 1 218 43 52 LEU N N 119.483 0.1 1 219 44 53 PHE H H 8.343 0.01 1 220 44 53 PHE HA H 4.371 0.01 1 221 44 53 PHE C C 178.53 0.1 1 222 44 53 PHE CA C 60.15 0.1 1 223 44 53 PHE CB C 38.128 0.1 1 224 44 53 PHE N N 117.117 0.1 1 225 45 54 GLY H H 8.15 0.01 1 226 45 54 GLY HA2 H 3.977 0.01 2 227 45 54 GLY HA3 H 3.977 0.01 2 228 45 54 GLY C C 176.4 0.1 1 229 45 54 GLY CA C 46.75 0.1 1 230 45 54 GLY N N 107.605 0.1 1 231 46 55 SER H H 7.942 0.01 1 232 46 55 SER C C 176.13 0.1 1 233 46 55 SER CA C 61.24 0.1 1 234 46 55 SER CB C 63.294 0.1 1 235 46 55 SER N N 117.713 0.1 1 236 47 56 LEU H H 7.91 0.01 1 237 47 56 LEU C C 178.51 0.1 1 238 47 56 LEU CA C 56.76 0.1 1 239 47 56 LEU CB C 41.156 0.1 1 240 47 56 LEU CG C 26.918 0.1 1 241 47 56 LEU N N 121.618 0.1 1 242 48 57 ALA H H 7.878 0.01 1 243 48 57 ALA HB H 1.41 0.01 1 244 48 57 ALA C C 180.04 0.1 1 245 48 57 ALA CA C 54.55 0.1 1 246 48 57 ALA CB C 18.081 0.1 1 247 48 57 ALA N N 121.557 0.1 1 248 49 58 GLY H H 8.085 0.01 1 249 49 58 GLY HA2 H 3.79 0.01 2 250 49 58 GLY HA3 H 3.79 0.01 2 251 49 58 GLY C C 175.74 0.1 1 252 49 58 GLY CA C 46.28 0.1 1 253 49 58 GLY N N 106.435 0.1 1 254 50 59 LEU H H 7.77 0.01 1 255 50 59 LEU C C 178.39 0.1 1 256 50 59 LEU CA C 56.43 0.1 1 257 50 59 LEU CB C 41.661 0.1 1 258 50 59 LEU CG C 27.11 0.1 1 259 50 59 LEU N N 121.23 0.1 1 260 51 60 GLY H H 8.09 0.01 1 261 51 60 GLY C C 174.82 0.1 1 262 51 60 GLY CA C 46.29 0.1 1 263 51 60 GLY N N 106.525 0.1 1 264 52 61 ALA H H 7.819 0.01 1 265 52 61 ALA HA H 4.102 0.01 1 266 52 61 ALA HB H 1.41 0.01 1 267 52 61 ALA C C 178.32 0.1 1 268 52 61 ALA CA C 53.42 0.1 1 269 52 61 ALA CB C 18.442 0.1 1 270 52 61 ALA N N 122.773 0.1 1 271 53 62 TYR H H 7.794 0.01 1 272 53 62 TYR C C 176.39 0.1 1 273 53 62 TYR CA C 59 0.1 1 274 53 62 TYR CB C 38.344 0.1 1 275 53 62 TYR N N 118.481 0.1 1 276 54 63 GLN H H 8.033 0.01 1 277 54 63 GLN CA C 56.56 0.1 1 278 54 63 GLN CB C 28.648 0.1 1 279 54 63 GLN CG C 34.039 0.1 1 280 54 63 GLN N N 120.77 0.1 1 281 55 64 LEU H H 8.018 0.01 1 282 55 64 LEU HA H 4.17 0.01 1 283 55 64 LEU C C 177.79 0.1 1 284 55 64 LEU CA C 56.01 0.1 1 285 55 64 LEU CB C 41.805 0.1 1 286 55 64 LEU CG C 27.367 0.1 1 287 55 64 LEU N N 121.847 0.1 1 288 56 65 SER H H 7.892 0.01 1 289 56 65 SER C C 174.71 0.1 1 290 56 65 SER CA C 59.05 0.1 1 291 56 65 SER CB C 63.554 0.1 1 292 56 65 SER N N 113.937 0.1 1 293 57 66 GLN H H 7.625 0.01 1 294 57 66 GLN HA H 4.243 0.01 1 295 57 66 GLN C C 175.76 0.1 1 296 57 66 GLN CA C 55.65 0.1 1 297 57 66 GLN CB C 29.548 0.1 1 298 57 66 GLN CG C 33.718 0.1 1 299 57 66 GLN N N 120.154 0.1 1 300 58 67 ASP H H 8 0.01 1 301 58 67 ASP CA C 52 0.1 1 302 58 67 ASP N N 120.09 0.1 1 303 59 68 PRO C C 177.89 0.1 1 304 60 69 ARG H H 8.402 0.01 1 305 60 69 ARG C C 178.33 0.1 1 306 60 69 ARG CA C 58.895 0.1 1 307 60 69 ARG CB C 29.202 0.1 1 308 60 69 ARG CG C 27.367 0.1 1 309 60 69 ARG CD C 43.212 0.1 1 310 60 69 ARG N N 117.806 0.1 1 311 61 70 ASN H H 7.93 0.01 1 312 61 70 ASN CA C 55.3 0.1 1 313 61 70 ASN CB C 38.067 0.1 1 314 61 70 ASN N N 116.92 0.1 1 315 62 71 VAL H H 7.783 0.01 1 316 62 71 VAL CA C 65.927 0.1 1 317 62 71 VAL CB C 30.994 0.1 1 318 62 71 VAL N N 120.795 0.1 1 319 63 72 TRP H H 7.76 0.01 1 320 63 72 TRP HA H 4.417 0.01 1 321 63 72 TRP C C 177.85 0.1 1 322 63 72 TRP CA C 60.13 0.1 1 323 63 72 TRP CB C 29.313 0.1 1 324 63 72 TRP N N 120.55 0.1 1 325 64 73 VAL H H 7.905 0.01 1 326 64 73 VAL C C 179.27 0.1 1 327 64 73 VAL CA C 66.53 0.1 1 328 64 73 VAL CB C 31.308 0.1 1 329 64 73 VAL N N 117.896 0.1 1 330 65 74 PHE H H 7.857 0.01 1 331 65 74 PHE HA H 4.225 0.01 1 332 65 74 PHE C C 177.76 0.1 1 333 65 74 PHE CA C 61.29 0.1 1 334 65 74 PHE CB C 38.56 0.1 1 335 65 74 PHE N N 122.086 0.1 1 336 66 75 LEU H H 8.326 0.01 1 337 66 75 LEU C C 179.06 0.1 1 338 66 75 LEU CA C 57.8 0.1 1 339 66 75 LEU CB C 41.3 0.1 1 340 66 75 LEU N N 121.304 0.1 1 341 67 76 ALA H H 8.283 0.01 1 342 67 76 ALA HA H 4.396 0.01 1 343 67 76 ALA C C 180.18 0.1 1 344 67 76 ALA CA C 54.59 0.1 1 345 67 76 ALA N N 120.42 0.1 1 346 68 77 THR H H 7.951 0.01 1 347 68 77 THR C C 175.83 0.1 1 348 68 77 THR CA C 64.159 0.1 1 349 68 77 THR CB C 69.711 0.1 1 350 68 77 THR CG2 C 21.401 0.1 1 351 68 77 THR N N 111.152 0.1 1 352 69 78 SER H H 7.839 0.01 1 353 69 78 SER C C 176 0.1 1 354 69 78 SER CA C 60.73 0.1 1 355 69 78 SER N N 117.883 0.1 1 356 70 79 GLY H H 8.269 0.01 1 357 70 79 GLY C C 175.83 0.1 1 358 70 79 GLY CA C 46.71 0.1 1 359 70 79 GLY N N 111.078 0.1 1 360 71 80 THR H H 7.823 0.01 1 361 71 80 THR C C 176.11 0.1 1 362 71 80 THR CA C 66.178 0.1 1 363 71 80 THR CB C 68.63 0.1 1 364 71 80 THR N N 117.727 0.1 1 365 72 81 LEU H H 7.846 0.01 1 366 72 81 LEU C C 178.62 0.1 1 367 72 81 LEU CA C 57.69 0.1 1 368 72 81 LEU N N 121.422 0.1 1 369 73 82 ALA H H 8.05 0.01 1 370 73 82 ALA C C 180.44 0.1 1 371 73 82 ALA CA C 55.18 0.1 1 372 73 82 ALA CB C 17.865 0.1 1 373 73 82 ALA N N 121.16 0.1 1 374 74 83 GLY H H 8.132 0.01 1 375 74 83 GLY CA C 47.01 0.1 1 376 74 83 GLY N N 106.017 0.1 1 377 75 84 ILE H H 7.93 0.01 1 378 75 84 ILE C C 178.53 0.1 1 379 75 84 ILE CA C 64.73 0.1 1 380 75 84 ILE CB C 37.767 0.1 1 381 75 84 ILE N N 122.03 0.1 1 382 76 85 MET H H 8.14 0.01 1 383 76 85 MET CA C 57.81 0.1 1 384 76 85 MET N N 117.92 0.1 1 385 77 86 GLY H H 7.92 0.01 1 386 77 86 GLY CA C 45.771 0.1 1 387 77 86 GLY N N 109.118 0.1 1 388 78 87 MET H H 7.95 0.01 1 389 78 87 MET CA C 55.81 0.1 1 390 78 87 MET N N 119.22 0.1 1 391 79 88 ARG H H 8 0.01 1 392 79 88 ARG CA C 52 0.1 1 393 79 88 ARG N N 120.09 0.1 1 394 81 90 TYR C C 176.31 0.1 1 395 82 91 HIS H H 8.13 0.01 1 396 82 91 HIS C C 174.94 0.1 1 397 82 91 HIS CA C 55.85 0.1 1 398 82 91 HIS N N 118.27 0.1 1 399 83 92 SER H H 8.007 0.01 1 400 83 92 SER C C 175.47 0.1 1 401 83 92 SER CA C 59.43 0.1 1 402 83 92 SER CB C 63.87 0.1 1 403 83 92 SER N N 115.818 0.1 1 404 84 93 GLY H H 8.099 0.01 1 405 84 93 GLY C C 174.74 0.1 1 406 84 93 GLY CA C 45.93 0.1 1 407 84 93 GLY N N 110.518 0.1 1 408 85 94 LYS H H 7.81 0.01 1 409 85 94 LYS CA C 56.443 0.1 1 410 85 94 LYS CB C 32.359 0.1 1 411 85 94 LYS N N 120.088 0.1 1 412 86 95 PHE H H 7.911 0.01 1 413 86 95 PHE CA C 57.81 0.1 1 414 86 95 PHE CB C 39.281 0.1 1 415 86 95 PHE N N 118.766 0.1 1 416 87 96 MET H H 7.67 0.01 1 417 87 96 MET CA C 53.15 0.1 1 418 87 96 MET N N 120.6 0.1 1 419 88 97 PRO C C 176.82 0.1 1 420 89 98 ALA H H 8.302 0.01 1 421 89 98 ALA C C 179.48 0.1 1 422 89 98 ALA CA C 53.39 0.1 1 423 89 98 ALA CB C 18.802 0.1 1 424 89 98 ALA N N 124.3 0.1 1 425 90 99 GLY H H 8.341 0.01 1 426 90 99 GLY C C 174.92 0.1 1 427 90 99 GLY CA C 45.88 0.1 1 428 90 99 GLY N N 107.011 0.1 1 429 91 100 LEU H H 7.732 0.01 1 430 91 100 LEU C C 177.25 0.1 1 431 91 100 LEU CA C 56.1 0.1 1 432 91 100 LEU CB C 42.094 0.1 1 433 91 100 LEU N N 120.873 0.1 1 434 92 101 ILE H H 7.668 0.01 1 435 92 101 ILE C C 177.13 0.1 1 436 92 101 ILE CA C 60.914 0.1 1 437 92 101 ILE CB C 38.128 0.1 1 438 92 101 ILE N N 118.245 0.1 1 439 93 102 ALA H H 8.11 0.01 1 440 93 102 ALA C C 179.37 0.1 1 441 93 102 ALA CA C 52.838 0.1 1 442 93 102 ALA CB C 19.019 0.1 1 443 93 102 ALA N N 127.523 0.1 1 444 94 103 GLY H H 8.18 0.01 1 445 94 103 GLY C C 175.29 0.1 1 446 94 103 GLY CA C 45.42 0.1 1 447 94 103 GLY N N 109.013 0.1 1 448 95 104 ALA H H 8.23 0.01 1 449 95 104 ALA HB H 1.459 0.01 1 450 95 104 ALA C C 180.04 0.1 1 451 95 104 ALA N N 123.13 0.1 1 452 96 105 SER H H 7.915 0.01 1 453 96 105 SER C C 176.14 0.1 1 454 96 105 SER N N 114.606 0.1 1 455 97 106 LEU H H 8.066 0.01 1 456 97 106 LEU C C 179.14 0.1 1 457 97 106 LEU N N 122.651 0.1 1 458 99 108 MET H H 7.682 0.01 1 459 99 108 MET C C 178.83 0.1 1 460 99 108 MET CA C 58.73 0.1 1 461 99 108 MET N N 118.381 0.1 1 462 100 109 VAL H H 7.821 0.01 1 463 100 109 VAL C C 177.93 0.1 1 464 100 109 VAL CA C 66.23 0.1 1 465 100 109 VAL N N 118.713 0.1 1 466 101 110 ALA H H 8.11 0.01 1 467 101 110 ALA C C 180.47 0.1 1 468 101 110 ALA CA C 55.34 0.1 1 469 101 110 ALA N N 122.16 0.1 1 470 102 111 LYS H H 7.87 0.01 1 471 102 111 LYS C C 177.49 0.1 1 472 102 111 LYS CA C 57.49 0.1 1 473 102 111 LYS N N 120.26 0.1 1 474 103 112 VAL H H 7.99 0.01 1 475 103 112 VAL C C 176.24 0.1 1 476 103 112 VAL CA C 65.72 0.1 1 477 103 112 VAL N N 120.41 0.1 1 478 104 113 GLY H H 8.477 0.01 1 479 104 113 GLY C C 175.15 0.1 1 480 104 113 GLY CA C 47.65 0.1 1 481 104 113 GLY N N 108.926 0.1 1 482 105 114 VAL H H 8.31 0.01 1 483 105 114 VAL C C 178.39 0.1 1 484 105 114 VAL CA C 66.14 0.1 1 485 105 114 VAL N N 119.35 0.1 1 486 106 115 SER H H 7.815 0.01 1 487 106 115 SER C C 177.25 0.1 1 488 106 115 SER CA C 61.13 0.1 1 489 106 115 SER N N 115.964 0.1 1 490 107 116 MET H H 7.82 0.01 1 491 107 116 MET C C 177.19 0.1 1 492 107 116 MET CA C 57.45 0.1 1 493 107 116 MET N N 120.19 0.1 1 494 108 117 PHE H H 7.735 0.01 1 495 108 117 PHE C C 175.74 0.1 1 496 108 117 PHE CA C 58.87 0.1 1 497 108 117 PHE N N 117.325 0.1 1 498 109 118 ASN H H 7.907 0.01 1 499 109 118 ASN C C 174.83 0.1 1 500 109 118 ASN CA C 53.06 0.1 1 501 109 118 ASN CB C 39.065 0.1 1 502 109 118 ASN N N 118.878 0.1 1 503 110 119 ARG H H 7.894 0.01 1 504 110 119 ARG CA C 54.15 0.1 1 505 110 119 ARG N N 122.87 0.1 1 506 111 120 PRO C C 176.59 0.1 1 507 112 121 HIS H H 8.065 0.01 1 508 112 121 HIS CA C 56.86 0.1 1 509 112 121 HIS N N 124.418 0.1 1 stop_ save_