data_18220 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone structure of human membrane protein TMEM14A ; _BMRB_accession_number 18220 _BMRB_flat_file_name bmr18220.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 Eichmann Cedric . . 2 Klammt Christian . . 3 Maslennikov Innokentiy . . 4 Kwiatkowski Witek . . 5 Riek Roland . . 6 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" 312 "13C chemical shifts" 350 "15N chemical shifts" 97 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) 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 TMEM14A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TMEM14A $TMEM14A 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_TMEM14A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10725.127 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MTSLYKKVGMDLIGFGYAAL VTFGSIFGYKRRGGVPSLIA GLFVGCLAGYGAYRVSNDKR DVKVSLFTAFFLATIMGVRF KRSKKIMPAGLVAGLSLMMI LRLVLLLL ; 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 ASP 12 3 LEU 13 4 ILE 14 5 GLY 15 6 PHE 16 7 GLY 17 8 TYR 18 9 ALA 19 10 ALA 20 11 LEU 21 12 VAL 22 13 THR 23 14 PHE 24 15 GLY 25 16 SER 26 17 ILE 27 18 PHE 28 19 GLY 29 20 TYR 30 21 LYS 31 22 ARG 32 23 ARG 33 24 GLY 34 25 GLY 35 26 VAL 36 27 PRO 37 28 SER 38 29 LEU 39 30 ILE 40 31 ALA 41 32 GLY 42 33 LEU 43 34 PHE 44 35 VAL 45 36 GLY 46 37 CYS 47 38 LEU 48 39 ALA 49 40 GLY 50 41 TYR 51 42 GLY 52 43 ALA 53 44 TYR 54 45 ARG 55 46 VAL 56 47 SER 57 48 ASN 58 49 ASP 59 50 LYS 60 51 ARG 61 52 ASP 62 53 VAL 63 54 LYS 64 55 VAL 65 56 SER 66 57 LEU 67 58 PHE 68 59 THR 69 60 ALA 70 61 PHE 71 62 PHE 72 63 LEU 73 64 ALA 74 65 THR 75 66 ILE 76 67 MET 77 68 GLY 78 69 VAL 79 70 ARG 80 71 PHE 81 72 LYS 82 73 ARG 83 74 SER 84 75 LYS 85 76 LYS 86 77 ILE 87 78 MET 88 79 PRO 89 80 ALA 90 81 GLY 91 82 LEU 92 83 VAL 93 84 ALA 94 85 GLY 95 86 LEU 96 87 SER 97 88 LEU 98 89 MET 99 90 MET 100 91 ILE 101 92 LEU 102 93 ARG 103 94 LEU 104 95 VAL 105 96 LEU 106 97 LEU 107 98 LEU 108 99 LEU 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 BMRB 18219 entity 100.00 108 100.00 100.00 5.28e-66 PDB 2LOO "Backbone Structure Of Human Membrane Protein Tmem14a From Noe Data" 100.00 108 100.00 100.00 5.28e-66 PDB 2LOP "Backbone Structure Of Human Membrane Protein Tmem14a" 100.00 108 100.00 100.00 5.28e-66 DBJ BAG34999 "unnamed protein product [Homo sapiens]" 91.67 99 100.00 100.00 2.11e-59 GB AAD44496 "PTD011 [Homo sapiens]" 91.67 99 100.00 100.00 2.11e-59 GB AAF59948 "TS58 [Homo sapiens]" 91.67 99 100.00 100.00 2.11e-59 GB AAH15097 "Transmembrane protein 14A [Homo sapiens]" 91.67 99 100.00 100.00 2.11e-59 GB AAH19328 "Transmembrane protein 14A [Homo sapiens]" 91.67 99 100.00 100.00 2.11e-59 GB ADQ32420 "transmembrane protein 14A [synthetic construct]" 91.67 99 100.00 100.00 2.11e-59 REF NP_001253566 "transmembrane protein 14A [Macaca mulatta]" 91.67 99 98.99 98.99 8.97e-58 REF NP_054770 "transmembrane protein 14A [Homo sapiens]" 91.67 99 100.00 100.00 2.11e-59 REF XP_002746732 "PREDICTED: transmembrane protein 14A [Callithrix jacchus]" 91.67 99 98.99 98.99 8.97e-58 REF XP_002817046 "PREDICTED: transmembrane protein 14A [Pongo abelii]" 91.67 99 98.99 98.99 8.97e-58 REF XP_003254199 "PREDICTED: transmembrane protein 14A isoform X2 [Nomascus leucogenys]" 91.67 99 98.99 98.99 8.97e-58 SP Q9Y6G1 "RecName: Full=Transmembrane protein 14A" 91.67 99 100.00 100.00 2.11e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TMEM14A 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 $TMEM14A '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 $TMEM14A 0.2 mM [U-15N] MES-Bis-TRIS 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 $TMEM14A 0.2 mM '[U-15N; U-2H]' MES-Bis-TRIS 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 $TMEM14A 0.2 mM '[U-15N; U-13C]' MES-Bis-TRIS 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 $TMEM14A 0.2 mM [U-15N] MES-Bis-TRIS 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 $TMEM14A 0.2 mM [U-15N] MES-Bis-TRIS 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_CS _Saveframe_category sample _Sample_type micelle _Details 'U-15N-labeled cysteine-free mutant protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TMEM14A 0.2 mM [U-15N] MES-Bis-TRIS 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 $TMEM14A 0.2 mM '[U-15N; U-13C; U-2H]' MES-Bis-TRIS 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_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_PROSA _Saveframe_category software _Name PROSA _Version . loop_ _Vendor _Address _Electronic_address Guntert . . stop_ loop_ _Task processing 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_CS save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $samples_SL save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $samples_DL save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_NCD save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_NCD save_ save_3D_13C-15N_HSQC-NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-15N HSQC-NOESY-HSQC' _Sample_label $sample_NC save_ save_3D_1H-15N_NOESY_7 _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 . . . 1.0 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 . loop_ _Experiment_label '3D HNCO' '3D HNCACB' '3D 13C-15N HSQC-NOESY-HSQC' stop_ loop_ _Sample_label $sample_NCD $sample_NC stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TMEM14A _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 10 MET H H 8.261 0.01 1 2 1 10 MET CA C 57.243 0.1 1 3 1 10 MET CB C 31.802 0.1 1 4 1 10 MET N N 118.991 0.1 1 5 2 11 ASP H H 7.863 0.01 1 6 2 11 ASP CA C 55.918 0.1 1 7 2 11 ASP CB C 37.959 0.1 1 8 2 11 ASP N N 120.536 0.1 1 9 3 12 LEU H H 8.285 0.01 1 10 3 12 LEU C C 176.162 0.1 1 11 3 12 LEU CA C 57.6 0.1 1 12 3 12 LEU CB C 41.657 0.1 1 13 3 12 LEU N N 121.414 0.1 1 14 4 13 ILE H H 8.031 0.01 1 15 4 13 ILE HA H 3.74 0.01 1 16 4 13 ILE C C 175.228 0.1 1 17 4 13 ILE CA C 64.5 0.1 1 18 4 13 ILE CB C 37.102 0.1 1 19 4 13 ILE CG1 C 28.762 0.1 1 20 4 13 ILE CG2 C 17.265 0.1 1 21 4 13 ILE CD1 C 12.667 0.1 1 22 4 13 ILE N N 118.854 0.1 1 23 5 14 GLY H H 8.148 0.01 1 24 5 14 GLY HA2 H 2.98 0.01 2 25 5 14 GLY HA3 H 3.92 0.01 2 26 5 14 GLY C C 174.424 0.1 1 27 5 14 GLY CA C 47.059 0.1 1 28 5 14 GLY N N 107.478 0.1 1 29 6 15 PHE H H 8.194 0.01 1 30 6 15 PHE HA H 4.48 0.01 1 31 6 15 PHE HB2 H 3.23 0.01 2 32 6 15 PHE HB3 H 3.23 0.01 2 33 6 15 PHE C C 175.113 0.1 1 34 6 15 PHE CA C 60.017 0.1 1 35 6 15 PHE CB C 38.774 0.1 1 36 6 15 PHE N N 122.774 0.1 1 37 7 16 GLY H H 8.697 0.01 1 38 7 16 GLY HA2 H 3.65 0.01 2 39 7 16 GLY HA3 H 3.71 0.01 2 40 7 16 GLY C C 171.838 0.1 1 41 7 16 GLY CA C 47.1 0.1 1 42 7 16 GLY N N 107.938 0.1 1 43 8 17 TYR H H 8.71 0.01 1 44 8 17 TYR HA H 4.15 0.01 1 45 8 17 TYR HB2 H 3.119 0.01 2 46 8 17 TYR HB3 H 3.119 0.01 2 47 8 17 TYR C C 174.18 0.1 1 48 8 17 TYR CA C 61.3 0.1 1 49 8 17 TYR CB C 37.959 0.1 1 50 8 17 TYR N N 121.785 0.1 1 51 9 18 ALA H H 7.843 0.01 1 52 9 18 ALA HA H 3.95 0.01 1 53 9 18 ALA HB H 1.487 0.01 1 54 9 18 ALA C C 178.059 0.1 1 55 9 18 ALA CA C 54.872 0.1 1 56 9 18 ALA CB C 17.562 0.1 1 57 9 18 ALA N N 120.233 0.1 1 58 10 19 ALA H H 8.212 0.01 1 59 10 19 ALA HA H 3.95 0.01 1 60 10 19 ALA HB H 1.385 0.01 1 61 10 19 ALA C C 176.191 0.1 1 62 10 19 ALA CA C 54.6 0.1 1 63 10 19 ALA CB C 17.562 0.1 1 64 10 19 ALA N N 121.797 0.1 1 65 11 20 LEU H H 8.065 0.01 1 66 11 20 LEU HA H 3.937 0.01 1 67 11 20 LEU HB2 H 1.809 0.01 2 68 11 20 LEU HB3 H 1.809 0.01 2 69 11 20 LEU C C 176.694 0.1 1 70 11 20 LEU CA C 57.8 0.1 1 71 11 20 LEU CB C 41.222 0.1 1 72 11 20 LEU CG C 26.685 0.1 1 73 11 20 LEU CD1 C 24.534 0.1 2 74 11 20 LEU CD2 C 24.237 0.1 2 75 11 20 LEU N N 119.442 0.1 1 76 12 21 VAL H H 8.051 0.01 1 77 12 21 VAL HA H 3.64 0.01 1 78 12 21 VAL HB H 1.969 0.01 1 79 12 21 VAL HG1 H 0.709 0.01 2 80 12 21 VAL HG2 H 0.709 0.01 2 81 12 21 VAL C C 176.536 0.1 1 82 12 21 VAL CA C 65.4 0.1 1 83 12 21 VAL CB C 31.135 0.1 1 84 12 21 VAL CG1 C 21.27 0.1 2 85 12 21 VAL CG2 C 21.27 0.1 2 86 12 21 VAL N N 118.323 0.1 1 87 13 22 THR H H 7.944 0.01 1 88 13 22 THR HA H 4.66 0.01 1 89 13 22 THR HG2 H 0.845 0.01 1 90 13 22 THR C C 173.734 0.1 1 91 13 22 THR CA C 66.3 0.1 1 92 13 22 THR CB C 67.775 0.1 1 93 13 22 THR CG2 C 21.345 0.1 1 94 13 22 THR N N 118.298 0.1 1 95 14 23 PHE H H 8.567 0.01 1 96 14 23 PHE HA H 4.34 0.01 1 97 14 23 PHE HB2 H 3.082 0.01 2 98 14 23 PHE C C 174.783 0.1 1 99 14 23 PHE CA C 60.5 0.1 1 100 14 23 PHE CB C 38.626 0.1 1 101 14 23 PHE N N 121.328 0.1 1 102 15 24 GLY H H 8.475 0.01 1 103 15 24 GLY HA2 H 3.62 0.01 2 104 15 24 GLY HA3 H 3.72 0.01 2 105 15 24 GLY C C 172.858 0.1 1 106 15 24 GLY CA C 46.9 0.1 1 107 15 24 GLY N N 106.871 0.1 1 108 16 25 SER H H 7.963 0.01 1 109 16 25 SER HA H 4.28 0.01 1 110 16 25 SER HB2 H 3.96 0.01 2 111 16 25 SER HB3 H 3.96 0.01 2 112 16 25 SER CA C 60.3 0.1 1 113 16 25 SER CB C 62.879 0.1 1 114 16 25 SER N N 116.214 0.1 1 115 17 26 ILE H H 7.676 0.01 1 116 17 26 ILE HA H 3.946 0.01 1 117 17 26 ILE HB H 1.623 0.01 1 118 17 26 ILE C C 173.935 0.1 1 119 17 26 ILE CA C 63.1 0.1 1 120 17 26 ILE CB C 38.107 0.1 1 121 17 26 ILE CG1 C 27.222 0.1 1 122 17 26 ILE CG2 C 16.445 0.1 1 123 17 26 ILE CD1 C 13.301 0.1 1 124 17 26 ILE N N 121.024 0.1 1 125 18 27 PHE H H 7.703 0.01 1 126 18 27 PHE HA H 4.43 0.01 1 127 18 27 PHE HB2 H 2.662 0.01 2 128 18 27 PHE HB3 H 2.662 0.01 2 129 18 27 PHE HD1 H 7.124 0.01 3 130 18 27 PHE HD2 H 7.124 0.01 3 131 18 27 PHE C C 173.504 0.1 1 132 18 27 PHE CA C 58.5 0.1 1 133 18 27 PHE CB C 38.774 0.1 1 134 18 27 PHE N N 117.142 0.1 1 135 19 28 GLY H H 7.722 0.01 1 136 19 28 GLY HA2 H 3.87 0.01 2 137 19 28 GLY HA3 H 3.94 0.01 2 138 19 28 GLY C C 171.593 0.1 1 139 19 28 GLY CA C 45.6 0.1 1 140 19 28 GLY N N 107.303 0.1 1 141 20 29 TYR H H 7.88 0.01 1 142 20 29 TYR HA H 4.392 0.01 1 143 20 29 TYR HB2 H 2.946 0.01 2 144 20 29 TYR HB3 H 2.946 0.01 2 145 20 29 TYR HD1 H 7.038 0.01 3 146 20 29 TYR HD2 H 7.038 0.01 3 147 20 29 TYR C C 173.174 0.1 1 148 20 29 TYR CA C 58.5 0.1 1 149 20 29 TYR CB C 38.404 0.1 1 150 20 29 TYR N N 119.862 0.1 1 151 21 30 LYS H H 7.934 0.01 1 152 21 30 LYS HA H 4.39 0.01 1 153 21 30 LYS HB2 H 1.623 0.01 2 154 21 30 LYS HB3 H 1.623 0.01 2 155 21 30 LYS C C 173.547 0.1 1 156 21 30 LYS CA C 55.8 0.1 1 157 21 30 LYS CB C 32.396 0.1 1 158 21 30 LYS CG C 24.386 0.1 1 159 21 30 LYS N N 122.335 0.1 1 160 22 31 ARG H H 7.905 0.01 1 161 22 31 ARG C C 173.547 0.1 1 162 22 31 ARG CA C 55.834 0.1 1 163 22 31 ARG CB C 30.101 0.1 1 164 22 31 ARG CG C 26.645 0.1 1 165 22 31 ARG CD C 42.953 0.1 1 166 22 31 ARG N N 120.612 0.1 1 167 23 32 ARG H H 8.175 0.01 1 168 23 32 ARG HA H 4.31 0.01 1 169 23 32 ARG C C 173.863 0.1 1 170 23 32 ARG CA C 55.8 0.1 1 171 23 32 ARG CB C 30.245 0.1 1 172 23 32 ARG CG C 26.759 0.1 1 173 23 32 ARG CD C 42.953 0.1 1 174 23 32 ARG N N 121.748 0.1 1 175 24 33 GLY H H 8.264 0.01 1 176 24 33 GLY HA2 H 3.92 0.01 2 177 24 33 GLY HA3 H 4.02 0.01 2 178 24 33 GLY C C 171.752 0.1 1 179 24 33 GLY CA C 44.9 0.1 1 180 24 33 GLY N N 109.528 0.1 1 181 25 34 GLY H H 8.208 0.01 1 182 25 34 GLY HA2 H 3.9 0.01 2 183 25 34 GLY HA3 H 4.09 0.01 2 184 25 34 GLY C C 171.701 0.1 1 185 25 34 GLY CA C 44.6 0.1 1 186 25 34 GLY N N 108.563 0.1 1 187 26 35 VAL H H 8.485 0.01 1 188 26 35 VAL HA H 4.01 0.01 1 189 26 35 VAL HB H 2.156 0.01 1 190 26 35 VAL HG1 H 0.975 0.01 2 191 26 35 VAL HG2 H 0.975 0.01 2 192 26 35 VAL C C 175.888 0.1 1 193 26 35 VAL CA C 63.9 0.1 1 194 26 35 VAL CB C 30.69 0.1 1 195 26 35 VAL CG1 C 21.79 0.1 2 196 26 35 VAL CG2 C 22.457 0.1 2 197 26 35 VAL N N 121.164 0.1 1 198 27 36 PRO C C 177.66 0.1 1 199 27 36 PRO CA C 61.847 0.1 1 200 27 36 PRO CD C 49.757 0.1 1 201 28 37 SER H H 7.948 0.01 1 202 28 37 SER HA H 4.28 0.01 1 203 28 37 SER CA C 61.1 0.1 1 204 28 37 SER N N 116.023 0.1 1 205 29 38 LEU H H 8.201 0.01 1 206 29 38 LEU HA H 4.17 0.01 1 207 29 38 LEU C C 176.132 0.1 1 208 29 38 LEU CA C 57.5 0.1 1 209 29 38 LEU CB C 42.038 0.1 1 210 29 38 LEU CG C 26.907 0.1 1 211 29 38 LEU N N 124.029 0.1 1 212 30 39 ILE H H 7.662 0.01 1 213 30 39 ILE HA H 4.37 0.01 1 214 30 39 ILE C C 176.478 0.1 1 215 30 39 ILE CA C 63.079 0.1 1 216 30 39 ILE CB C 36.973 0.1 1 217 30 39 ILE CG1 C 28.056 0.1 1 218 30 39 ILE CD1 C 13.109 0.1 1 219 30 39 ILE N N 117.098 0.1 1 220 31 40 ALA H H 8.096 0.01 1 221 31 40 ALA HA H 4.034 0.01 1 222 31 40 ALA HB H 1.45 0.01 1 223 31 40 ALA C C 177.067 0.1 1 224 31 40 ALA CA C 55.962 0.1 1 225 31 40 ALA CB C 17.856 0.1 1 226 31 40 ALA N N 122.447 0.1 1 227 32 41 GLY H H 8.123 0.01 1 228 32 41 GLY HA2 H 3.87 0.01 2 229 32 41 GLY HA3 H 3.95 0.01 2 230 32 41 GLY C C 174.251 0.1 1 231 32 41 GLY CA C 46.5 0.1 1 232 32 41 GLY N N 104.056 0.1 1 233 33 42 LEU H H 7.914 0.01 1 234 33 42 LEU HA H 3.857 0.01 1 235 33 42 LEU HB2 H 1.511 0.01 2 236 33 42 LEU HB3 H 1.835 0.01 2 237 33 42 LEU HG H 1.195 0.01 1 238 33 42 LEU HD1 H 0.824 0.01 2 239 33 42 LEU HD2 H 0.824 0.01 2 240 33 42 LEU C C 176.033 0.1 1 241 33 42 LEU CA C 56.668 0.1 1 242 33 42 LEU CB C 41.721 0.1 1 243 33 42 LEU CG C 26.324 0.1 1 244 33 42 LEU CD1 C 24.832 0.1 2 245 33 42 LEU CD2 C 23.373 0.1 2 246 33 42 LEU N N 123.25 0.1 1 247 34 43 PHE H H 8.287 0.01 1 248 34 43 PHE HA H 4.2 0.01 1 249 34 43 PHE HB2 H 3.109 0.01 2 250 34 43 PHE HB3 H 3.262 0.01 2 251 34 43 PHE C C 174.374 0.1 1 252 34 43 PHE CA C 59.876 0.1 1 253 34 43 PHE CB C 38.834 0.1 1 254 34 43 PHE N N 119.757 0.1 1 255 35 44 VAL H H 8.235 0.01 1 256 35 44 VAL HA H 3.61 0.01 1 257 35 44 VAL HB H 2.17 0.01 1 258 35 44 VAL HG1 H 0.998 0.01 2 259 35 44 VAL HG2 H 1.161 0.01 2 260 35 44 VAL C C 176.205 0.1 1 261 35 44 VAL CA C 64.559 0.1 1 262 35 44 VAL CB C 31.432 0.1 1 263 35 44 VAL CG1 C 21.196 0.1 2 264 35 44 VAL CG2 C 22.16 0.1 2 265 35 44 VAL N N 117.791 0.1 1 266 36 45 GLY H H 8.178 0.01 1 267 36 45 GLY HA2 H 3.871 0.01 2 268 36 45 GLY HA3 H 3.958 0.01 2 269 36 45 GLY C C 173.749 0.1 1 270 36 45 GLY CA C 46.083 0.1 1 271 36 45 GLY N N 108.551 0.1 1 272 37 46 CYS H H 8.253 0.01 1 273 37 46 CYS HA H 4.18 0.01 1 274 37 46 CYS HB2 H 3.055 0.01 2 275 37 46 CYS HB3 H 3.055 0.01 2 276 37 46 CYS C C 173.71 0.1 1 277 37 46 CYS CA C 63 0.1 1 278 37 46 CYS CB C 26.72 0.1 1 279 37 46 CYS N N 121.173 0.1 1 280 38 47 LEU H H 7.965 0.01 1 281 38 47 LEU HA H 4.06 0.01 1 282 38 47 LEU C C 176.679 0.1 1 283 38 47 LEU CA C 56.027 0.1 1 284 38 47 LEU CB C 41.464 0.1 1 285 38 47 LEU CG C 26.645 0.1 1 286 38 47 LEU N N 120.283 0.1 1 287 39 48 ALA H H 8.066 0.01 1 288 39 48 ALA HA H 4.142 0.01 1 289 39 48 ALA HB H 1.421 0.01 1 290 39 48 ALA C C 177.915 0.1 1 291 39 48 ALA CA C 53.717 0.1 1 292 39 48 ALA CB C 17.985 0.1 1 293 39 48 ALA N N 122.249 0.1 1 294 40 49 GLY H H 8.172 0.01 1 295 40 49 GLY HA2 H 3.73 0.01 2 296 40 49 GLY HA3 H 3.92 0.01 2 297 40 49 GLY C C 172.527 0.1 1 298 40 49 GLY CA C 45.45 0.1 1 299 40 49 GLY N N 107.377 0.1 1 300 41 50 TYR H H 7.8 0.01 1 301 41 50 TYR HA H 3.799 0.01 1 302 41 50 TYR HB2 H 3.018 0.01 2 303 41 50 TYR HB3 H 3.018 0.01 2 304 41 50 TYR HD1 H 7.025 0.01 3 305 41 50 TYR HD2 H 7.025 0.01 3 306 41 50 TYR C C 174.208 0.1 1 307 41 50 TYR CA C 59.245 0.1 1 308 41 50 TYR CB C 37.936 0.1 1 309 41 50 TYR N N 122.409 0.1 1 310 42 51 GLY H H 8.199 0.01 1 311 42 51 GLY HA2 H 3.64 0.01 2 312 42 51 GLY HA3 H 3.86 0.01 2 313 42 51 GLY C C 172.642 0.1 1 314 42 51 GLY CA C 46.265 0.1 1 315 42 51 GLY N N 106.935 0.1 1 316 43 52 ALA H H 7.758 0.01 1 317 43 52 ALA HA H 4.15 0.01 1 318 43 52 ALA HB H 1.327 0.01 1 319 43 52 ALA C C 176.398 0.1 1 320 43 52 ALA CA C 52.883 0.1 1 321 43 52 ALA CB C 18.241 0.1 1 322 43 52 ALA N N 123.018 0.1 1 323 44 53 TYR H H 7.92 0.01 1 324 44 53 TYR HA H 4.318 0.01 1 325 44 53 TYR HB2 H 3.008 0.01 2 326 44 53 TYR HB3 H 3.008 0.01 2 327 44 53 TYR HD1 H 6.988 0.01 3 328 44 53 TYR HD2 H 6.988 0.01 3 329 44 53 TYR C C 174.18 0.1 1 330 44 53 TYR CA C 58.593 0.1 1 331 44 53 TYR CB C 38.192 0.1 1 332 44 53 TYR N N 119.664 0.1 1 333 45 54 ARG H H 7.956 0.01 1 334 45 54 ARG HA H 3.93 0.01 1 335 45 54 ARG HB2 H 1.685 0.01 2 336 45 54 ARG HB3 H 1.685 0.01 2 337 45 54 ARG C C 174.423 0.1 1 338 45 54 ARG CA C 56.027 0.1 1 339 45 54 ARG CB C 30.173 0.1 1 340 45 54 ARG CG C 26.536 0.1 1 341 45 54 ARG N N 119.516 0.1 1 342 46 55 VAL H H 7.489 0.01 1 343 46 55 VAL HA H 4.06 0.01 1 344 46 55 VAL HB H 2.09 0.01 1 345 46 55 VAL HG1 H 0.886 0.01 2 346 46 55 VAL HG2 H 0.886 0.01 2 347 46 55 VAL C C 173.806 0.1 1 348 46 55 VAL CA C 62.3 0.1 1 349 46 55 VAL CB C 31.521 0.1 1 350 46 55 VAL CG1 C 19.973 0.1 2 351 46 55 VAL CG2 C 20.64 0.1 2 352 46 55 VAL N N 116.437 0.1 1 353 47 56 SER H H 7.728 0.01 1 354 47 56 SER HA H 4.401 0.01 1 355 47 56 SER HB2 H 3.848 0.01 2 356 47 56 SER HB3 H 3.848 0.01 2 357 47 56 SER C C 172.074 0.1 1 358 47 56 SER CA C 58.133 0.1 1 359 47 56 SER CB C 63.468 0.1 1 360 47 56 SER N N 117.185 0.1 1 361 48 57 ASN H H 8.228 0.01 1 362 48 57 ASN HA H 4.59 0.01 1 363 48 57 ASN HB2 H 2.662 0.01 2 364 48 57 ASN HB3 H 2.662 0.01 2 365 48 57 ASN HD21 H 7.414 0.01 2 366 48 57 ASN HD22 H 6.745 0.01 2 367 48 57 ASN CA C 53.6 0.1 1 368 48 57 ASN CB C 38.641 0.1 1 369 48 57 ASN N N 121.049 0.1 1 370 48 57 ASN ND2 N 113.237 0.1 1 371 49 58 ASP H H 8.192 0.01 1 372 49 58 ASP HA H 4.53 0.01 1 373 49 58 ASP HB2 H 2.608 0.01 2 374 49 58 ASP HB3 H 2.608 0.01 2 375 49 58 ASP CA C 54.202 0.1 1 376 49 58 ASP CB C 40.374 0.1 1 377 49 58 ASP N N 120.276 0.1 1 378 50 59 LYS H H 8.003 0.01 1 379 50 59 LYS HA H 4.2 0.01 1 380 50 59 LYS HB2 H 1.772 0.01 2 381 50 59 LYS HB3 H 1.772 0.01 2 382 50 59 LYS HG2 H 1.358 0.01 2 383 50 59 LYS HG3 H 1.358 0.01 2 384 50 59 LYS C C 173.474 0.1 1 385 50 59 LYS CA C 56.3 0.1 1 386 50 59 LYS CB C 32.034 0.1 1 387 50 59 LYS CG C 24.336 0.1 1 388 50 59 LYS CD C 28.505 0.1 1 389 50 59 LYS N N 120.66 0.1 1 390 51 60 ARG H H 8.091 0.01 1 391 51 60 ARG HA H 4.2 0.01 1 392 51 60 ARG HB2 H 1.769 0.01 2 393 51 60 ARG HB3 H 1.769 0.01 2 394 51 60 ARG C C 173.303 0.1 1 395 51 60 ARG CA C 56.283 0.1 1 396 51 60 ARG CB C 30.238 0.1 1 397 51 60 ARG CG C 26.709 0.1 1 398 51 60 ARG CD C 43.453 0.1 1 399 51 60 ARG N N 121.278 0.1 1 400 52 61 ASP H H 8.261 0.01 1 401 52 61 ASP HA H 4.615 0.01 1 402 52 61 ASP HB2 H 2.674 0.01 2 403 52 61 ASP HB3 H 2.674 0.01 2 404 52 61 ASP C C 173.777 0.1 1 405 52 61 ASP CA C 53.979 0.1 1 406 52 61 ASP CB C 40.245 0.1 1 407 52 61 ASP N N 121.185 0.1 1 408 53 62 VAL H H 7.997 0.01 1 409 53 62 VAL HA H 3.95 0.01 1 410 53 62 VAL HB H 1.796 0.01 1 411 53 62 VAL HG1 H 0.921 0.01 2 412 53 62 VAL HG2 H 0.921 0.01 2 413 53 62 VAL C C 173.279 0.1 1 414 53 62 VAL CA C 63.176 0.1 1 415 53 62 VAL CB C 32.099 0.1 1 416 53 62 VAL CG1 C 20.794 0.1 2 417 53 62 VAL CG2 C 21.11 0.1 2 418 53 62 VAL N N 121.902 0.1 1 419 54 63 LYS H H 8.054 0.01 1 420 54 63 LYS HA H 4.26 0.01 1 421 54 63 LYS HB2 H 1.846 0.01 2 422 54 63 LYS HB3 H 1.846 0.01 2 423 54 63 LYS HG2 H 1.457 0.01 2 424 54 63 LYS HG3 H 1.457 0.01 2 425 54 63 LYS C C 174.481 0.1 1 426 54 63 LYS CA C 56.347 0.1 1 427 54 63 LYS CB C 32.099 0.1 1 428 54 63 LYS CG C 24.756 0.1 1 429 54 63 LYS CE C 41.444 0.1 1 430 54 63 LYS N N 123.522 0.1 1 431 55 64 VAL H H 8.225 0.01 1 432 55 64 VAL HA H 3.947 0.01 1 433 55 64 VAL HB H 2.081 0.01 1 434 55 64 VAL HG1 H 0.93 0.01 2 435 55 64 VAL HG2 H 0.93 0.01 2 436 55 64 VAL C C 174.955 0.1 1 437 55 64 VAL CA C 64.6 0.1 1 438 55 64 VAL CB C 31.877 0.1 1 439 55 64 VAL CG1 C 21.27 0.1 2 440 55 64 VAL CG2 C 21.938 0.1 2 441 55 64 VAL N N 120.647 0.1 1 442 56 65 SER H H 8.26 0.01 1 443 56 65 SER HA H 4.39 0.01 1 444 56 65 SER HB2 H 3.901 0.01 2 445 56 65 SER HB3 H 3.901 0.01 2 446 56 65 SER C C 172.3 0.1 1 447 56 65 SER CA C 60 0.1 1 448 56 65 SER CB C 62.879 0.1 1 449 56 65 SER N N 117.785 0.1 1 450 57 66 LEU H H 8.091 0.01 1 451 57 66 LEU HA H 4.09 0.01 1 452 57 66 LEU C C 175.932 0.1 1 453 57 66 LEU CA C 57.502 0.1 1 454 57 66 LEU CB C 41.721 0.1 1 455 57 66 LEU CG C 26.581 0.1 1 456 57 66 LEU CD1 C 24.592 0.1 2 457 57 66 LEU N N 123.318 0.1 1 458 58 67 PHE H H 8.066 0.01 1 459 58 67 PHE HA H 4.33 0.01 1 460 58 67 PHE HB2 H 3.184 0.01 2 461 58 67 PHE HB3 H 3.184 0.01 2 462 58 67 PHE C C 174.912 0.1 1 463 58 67 PHE CA C 60.6 0.1 1 464 58 67 PHE CB C 38.552 0.1 1 465 58 67 PHE N N 118.02 0.1 1 466 59 68 THR H H 8.287 0.01 1 467 59 68 THR HA H 4.31 0.01 1 468 59 68 THR HB H 3.867 0.01 1 469 59 68 THR HG2 H 1.277 0.01 1 470 59 68 THR C C 173.38 0.1 1 471 59 68 THR CA C 66.313 0.1 1 472 59 68 THR CB C 67.7 0.1 1 473 59 68 THR CG2 C 21.419 0.1 1 474 59 68 THR N N 115.324 0.1 1 475 60 69 ALA H H 7.983 0.01 1 476 60 69 ALA HA H 4.28 0.01 1 477 60 69 ALA HB H 1.472 0.01 1 478 60 69 ALA C C 176.978 0.1 1 479 60 69 ALA CA C 55.1 0.1 1 480 60 69 ALA CB C 17.728 0.1 1 481 60 69 ALA N N 123.621 0.1 1 482 61 70 PHE H H 8.007 0.01 1 483 61 70 PHE HA H 4.26 0.01 1 484 61 70 PHE HB2 H 3.159 0.01 2 485 61 70 PHE HB3 H 3.159 0.01 2 486 61 70 PHE C C 175.369 0.1 1 487 61 70 PHE CA C 60.179 0.1 1 488 61 70 PHE CB C 38.706 0.1 1 489 61 70 PHE N N 118.52 0.1 1 490 62 71 PHE H H 8.546 0.01 1 491 62 71 PHE HA H 4 0.01 1 492 62 71 PHE HB2 H 2.993 0.01 2 493 62 71 PHE HB3 H 3.126 0.01 2 494 62 71 PHE C C 174.697 0.1 1 495 62 71 PHE CA C 60.517 0.1 1 496 62 71 PHE CB C 38.77 0.1 1 497 62 71 PHE N N 122.314 0.1 1 498 63 72 LEU H H 8.396 0.01 1 499 63 72 LEU HA H 3.87 0.01 1 500 63 72 LEU HB2 H 1.835 0.01 2 501 63 72 LEU HB3 H 1.835 0.01 2 502 63 72 LEU HG H 1.493 0.01 1 503 63 72 LEU HD1 H 0.876 0.01 2 504 63 72 LEU HD2 H 0.876 0.01 2 505 63 72 LEU C C 175.774 0.1 1 506 63 72 LEU CA C 56.925 0.1 1 507 63 72 LEU CB C 41.207 0.1 1 508 63 72 LEU CG C 26.709 0.1 1 509 63 72 LEU CD1 C 24.913 0.1 2 510 63 72 LEU CD2 C 23.245 0.1 2 511 63 72 LEU N N 119.399 0.1 1 512 64 73 ALA H H 8.025 0.01 1 513 64 73 ALA HA H 3.96 0.01 1 514 64 73 ALA HB H 1.381 0.01 1 515 64 73 ALA C C 177.267 0.1 1 516 64 73 ALA CA C 54.6 0.1 1 517 64 73 ALA CB C 17.784 0.1 1 518 64 73 ALA N N 120.221 0.1 1 519 65 74 THR H H 7.717 0.01 1 520 65 74 THR HA H 3.98 0.01 1 521 65 74 THR HB H 3.773 0.01 1 522 65 74 THR HG2 H 0.96 0.01 1 523 65 74 THR CA C 66.291 0.1 1 524 65 74 THR CB C 67.914 0.1 1 525 65 74 THR CG2 C 21.085 0.1 1 526 65 74 THR N N 113.648 0.1 1 527 66 75 ILE H H 7.738 0.01 1 528 66 75 ILE HA H 3.74 0.01 1 529 66 75 ILE HB H 1.754 0.01 1 530 66 75 ILE HD1 H 0.715 0.01 1 531 66 75 ILE C C 174.951 0.1 1 532 66 75 ILE CA C 64.88 0.1 1 533 66 75 ILE CB C 37.166 0.1 1 534 66 75 ILE CG1 C 27.736 0.1 1 535 66 75 ILE CG2 C 17.407 0.1 1 536 66 75 ILE N N 120.291 0.1 1 537 67 76 MET H H 7.823 0.01 1 538 67 76 MET HA H 4.22 0.01 1 539 67 76 MET HB2 H 2.038 0.01 2 540 67 76 MET HB3 H 2.038 0.01 2 541 67 76 MET C C 175.142 0.1 1 542 67 76 MET CA C 56.723 0.1 1 543 67 76 MET CB C 31.951 0.1 1 544 67 76 MET CG C 31.283 0.1 1 545 67 76 MET CE C 17.1 0.1 1 546 67 76 MET N N 117.618 0.1 1 547 68 77 GLY H H 7.937 0.01 1 548 68 77 GLY HA2 H 3.78 0.01 2 549 68 77 GLY HA3 H 3.93 0.01 2 550 68 77 GLY C C 172.26 0.1 1 551 68 77 GLY CA C 45.8 0.1 1 552 68 77 GLY N N 107.11 0.1 1 553 69 78 VAL H H 7.697 0.01 1 554 69 78 VAL HA H 4.22 0.01 1 555 69 78 VAL HB H 2.077 0.01 1 556 69 78 VAL HG1 H 0.96 0.01 2 557 69 78 VAL HG2 H 0.96 0.01 2 558 69 78 VAL CA C 63.9 0.1 1 559 69 78 VAL CB C 31.506 0.1 1 560 69 78 VAL CG1 C 21.641 0.1 2 561 69 78 VAL CG2 C 21.641 0.1 2 562 69 78 VAL N N 120.431 0.1 1 563 70 79 ARG H H 7.889 0.01 1 564 70 79 ARG HA H 3.81 0.01 1 565 70 79 ARG HB2 H 1.729 0.01 2 566 70 79 ARG HB3 H 1.729 0.01 2 567 70 79 ARG CA C 56.4 0.1 1 568 70 79 ARG CB C 30.097 0.1 1 569 70 79 ARG CG C 26.685 0.1 1 570 70 79 ARG CD C 42.889 0.1 1 571 70 79 ARG N N 121.42 0.1 1 572 71 80 PHE H H 8.101 0.01 1 573 71 80 PHE HA H 4.51 0.01 1 574 71 80 PHE HB2 H 2.977 0.01 2 575 71 80 PHE HB3 H 3.141 0.01 2 576 71 80 PHE CA C 58.6 0.1 1 577 71 80 PHE CB C 39.145 0.1 1 578 71 80 PHE N N 119.949 0.1 1 579 72 81 LYS H H 8.09 0.01 1 580 72 81 LYS CA C 56.8 0.1 1 581 72 81 LYS CB C 32.322 0.1 1 582 72 81 LYS CG C 24.386 0.1 1 583 72 81 LYS N N 122.193 0.1 1 584 73 82 ARG H H 8.052 0.01 1 585 73 82 ARG CA C 56.089 0.1 1 586 73 82 ARG CB C 30.171 0.1 1 587 73 82 ARG N N 119.65 0.1 1 588 74 83 SER H H 7.912 0.01 1 589 74 83 SER CA C 58.355 0.1 1 590 74 83 SER CB C 63.404 0.1 1 591 74 83 SER N N 115.734 0.1 1 592 75 84 LYS H H 8.067 0.01 1 593 75 84 LYS CA C 56.135 0.1 1 594 75 84 LYS CB C 32.175 0.1 1 595 75 84 LYS N N 122.37 0.1 1 596 77 86 ILE H H 7.837 0.01 1 597 77 86 ILE HA H 3.81 0.01 1 598 77 86 ILE HB H 2.097 0.01 1 599 77 86 ILE HG2 H 1.014 0.01 1 600 77 86 ILE CA C 64.9 0.1 1 601 77 86 ILE CB C 39.145 0.1 1 602 77 86 ILE N N 119.592 0.1 1 603 78 87 MET H H 7.95 0.01 1 604 78 87 MET CA C 52.982 0.1 1 605 78 87 MET CB C 32.173 0.1 1 606 78 87 MET N N 121.645 0.1 1 607 79 88 PRO HA H 4.14 0.01 1 608 79 88 PRO C C 173.921 0.1 1 609 79 88 PRO CA C 62.8 0.1 1 610 79 88 PRO CB C 31.136 0.1 1 611 79 88 PRO CG C 27.236 0.1 1 612 80 89 ALA H H 8.32 0.01 1 613 80 89 ALA HA H 4.4 0.01 1 614 80 89 ALA C C 176.234 0.1 1 615 80 89 ALA CA C 53.3 0.1 1 616 80 89 ALA CB C 18.498 0.1 1 617 80 89 ALA N N 124.431 0.1 1 618 81 90 GLY H H 8.458 0.01 1 619 81 90 GLY HA2 H 3.88 0.01 2 620 81 90 GLY HA3 H 3.96 0.01 2 621 81 90 GLY C C 172.398 0.1 1 622 81 90 GLY CA C 45.6 0.1 1 623 81 90 GLY N N 106.834 0.1 1 624 82 91 LEU H H 7.687 0.01 1 625 82 91 LEU HA H 4.2 0.01 1 626 82 91 LEU C C 174.783 0.1 1 627 82 91 LEU CA C 56.3 0.1 1 628 82 91 LEU CB C 42.106 0.1 1 629 82 91 LEU CD1 C 24.079 0.1 2 630 82 91 LEU CD2 C 20.743 0.1 2 631 82 91 LEU N N 121.043 0.1 1 632 83 92 VAL H H 7.602 0.01 1 633 83 92 VAL HA H 3.98 0.01 1 634 83 92 VAL C C 173.634 0.1 1 635 83 92 VAL CA C 62.4 0.1 1 636 83 92 VAL CB C 31.585 0.1 1 637 83 92 VAL CG1 C 21.192 0.1 2 638 83 92 VAL CG2 C 20.23 0.1 2 639 83 92 VAL N N 114.737 0.1 1 640 84 93 ALA H H 7.891 0.01 1 641 84 93 ALA HA H 4.15 0.01 1 642 84 93 ALA C C 175.746 0.1 1 643 84 93 ALA CA C 53.3 0.1 1 644 84 93 ALA CB C 18.241 0.1 1 645 84 93 ALA N N 124.32 0.1 1 646 85 94 GLY H H 8.204 0.01 1 647 85 94 GLY HA2 H 3.84 0.01 2 648 85 94 GLY HA3 H 3.88 0.01 2 649 85 94 GLY C C 171.752 0.1 1 650 85 94 GLY CA C 45.249 0.1 1 651 85 94 GLY N N 106.807 0.1 1 652 86 95 LEU H H 7.718 0.01 1 653 86 95 LEU HA H 4.38 0.01 1 654 86 95 LEU C C 173.702 0.1 1 655 86 95 LEU CA C 55 0.1 1 656 86 95 LEU CB C 42.298 0.1 1 657 86 95 LEU CG C 26.453 0.1 1 658 86 95 LEU N N 121.266 0.1 1 659 87 96 SER H H 7.659 0.01 1 660 87 96 SER HA H 4.37 0.01 1 661 87 96 SER C C 172.479 0.1 1 662 87 96 SER CA C 57.2 0.1 1 663 87 96 SER CB C 64.174 0.1 1 664 87 96 SER N N 115.658 0.1 1 665 88 97 LEU H H 8.733 0.01 1 666 88 97 LEU HA H 4.6 0.01 1 667 88 97 LEU C C 175.932 0.1 1 668 88 97 LEU CA C 57.6 0.1 1 669 88 97 LEU CB C 41.4 0.1 1 670 88 97 LEU CG C 26.902 0.1 1 671 88 97 LEU N N 123.72 0.1 1 672 89 98 MET H H 8.342 0.01 1 673 89 98 MET HA H 4.28 0.01 1 674 89 98 MET C C 175.789 0.1 1 675 89 98 MET CA C 56.915 0.1 1 676 89 98 MET CB C 31.007 0.1 1 677 89 98 MET CG C 31.905 0.1 1 678 89 98 MET N N 116.684 0.1 1 679 90 99 MET H H 7.72 0.01 1 680 90 99 MET HA H 4.11 0.01 1 681 90 99 MET C C 175.588 0.1 1 682 90 99 MET CA C 57.951 0.1 1 683 90 99 MET CB C 32.226 0.1 1 684 90 99 MET CG C 31.521 0.1 1 685 90 99 MET N N 119.182 0.1 1 686 91 100 ILE H H 7.662 0.01 1 687 91 100 ILE HA H 4.11 0.01 1 688 91 100 ILE C C 174.634 0.1 1 689 91 100 ILE CA C 64.1 0.1 1 690 91 100 ILE CB C 37.143 0.1 1 691 91 100 ILE CG1 C 28.391 0.1 1 692 91 100 ILE CD1 C 12.963 0.1 1 693 91 100 ILE N N 119.077 0.1 1 694 92 101 LEU H H 8.142 0.01 1 695 92 101 LEU HA H 4.53 0.01 1 696 92 101 LEU C C 175.43 0.1 1 697 92 101 LEU CA C 57.8 0.1 1 698 92 101 LEU CB C 40.758 0.1 1 699 92 101 LEU CG C 26.517 0.1 1 700 92 101 LEU CD1 C 24.079 0.1 2 701 92 101 LEU CD2 C 23.63 0.1 2 702 92 101 LEU N N 119.646 0.1 1 703 93 102 ARG H H 7.893 0.01 1 704 93 102 ARG HA H 4.14 0.01 1 705 93 102 ARG C C 175.961 0.1 1 706 93 102 ARG CA C 59.1 0.1 1 707 93 102 ARG CB C 29.404 0.1 1 708 93 102 ARG CG C 28.056 0.1 1 709 93 102 ARG N N 116.394 0.1 1 710 94 103 LEU H H 7.622 0.01 1 711 94 103 LEU HA H 4.11 0.01 1 712 94 103 LEU C C 175.889 0.1 1 713 94 103 LEU CA C 57.3 0.1 1 714 94 103 LEU CB C 41.296 0.1 1 715 94 103 LEU CG C 26.611 0.1 1 716 94 103 LEU N N 119.114 0.1 1 717 95 104 VAL H H 8.026 0.01 1 718 95 104 VAL HA H 3.53 0.01 1 719 95 104 VAL C C 175.042 0.1 1 720 95 104 VAL CA C 66.419 0.1 1 721 95 104 VAL CB C 31.357 0.1 1 722 95 104 VAL CG1 C 22.383 0.1 2 723 95 104 VAL CG2 C 21.345 0.1 2 724 95 104 VAL N N 117.704 0.1 1 725 96 105 LEU H H 7.893 0.01 1 726 96 105 LEU HA H 3.98 0.01 1 727 96 105 LEU C C 176.579 0.1 1 728 96 105 LEU CA C 56.8 0.1 1 729 96 105 LEU CB C 40.951 0.1 1 730 96 105 LEU CG C 26.453 0.1 1 731 96 105 LEU CD1 C 25.362 0.1 2 732 96 105 LEU CD2 C 22.539 0.1 2 733 96 105 LEU N N 117.185 0.1 1 734 97 106 LEU H H 7.545 0.01 1 735 97 106 LEU HA H 4.18 0.01 1 736 97 106 LEU C C 175.802 0.1 1 737 97 106 LEU CA C 56.3 0.1 1 738 97 106 LEU CB C 41.592 0.1 1 739 97 106 LEU CG C 26.517 0.1 1 740 97 106 LEU CD1 C 25.49 0.1 2 741 97 106 LEU CD2 C 22.603 0.1 2 742 97 106 LEU N N 118.471 0.1 1 743 98 107 LEU H H 7.688 0.01 1 744 98 107 LEU HA H 4.23 0.01 1 745 98 107 LEU C C 174.174 0.1 1 746 98 107 LEU CA C 56.283 0.1 1 747 98 107 LEU CB C 42.362 0.1 1 748 98 107 LEU CG C 26.26 0.1 1 749 98 107 LEU CD1 C 20.037 0.1 2 750 98 107 LEU CD2 C 21.449 0.1 2 751 98 107 LEU N N 118.162 0.1 1 752 99 108 LEU H H 7.287 0.01 1 753 99 108 LEU HA H 4.23 0.01 1 754 99 108 LEU CA C 54.985 0.1 1 755 99 108 LEU CB C 42.038 0.1 1 756 99 108 LEU CG C 26.166 0.1 1 757 99 108 LEU CD1 C 23.437 0.1 2 758 99 108 LEU CD2 C 22.668 0.1 2 759 99 108 LEU N N 120.511 0.1 1 stop_ save_