data_18602 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the soluble domain of MmpS4 from Mycobacterium tuberculosis ; _BMRB_accession_number 18602 _BMRB_flat_file_name bmr18602.str _Entry_type original _Submission_date 2012-07-19 _Accession_date 2012-07-19 _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 Xi Zhaoyong . . 2 Sun Peibei . . 3 Wang Wei . . 4 Lai Chaohua . . 5 Wu Fangming . . 6 Tian Changlin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 363 "13C chemical shifts" 296 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-11 original author . stop_ _Original_release_date 2013-03-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Discovery of a Siderophore Export System Essential for Virulence of Mycobacterium tuberculosis' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23431276 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wells Ryan M. . 2 Jones Christopher M. . 3 Xi Zhaoyong . . 4 Speer Alexander . . 5 Danilchanka Olga . . 6 Doornbos Kathryn S. . 7 Sun Peibei . . 8 Wu Fangming . . 9 Tian Changlin . . 10 Niederweis Michael . . stop_ _Journal_abbreviation 'Plos Pathog.' _Journal_volume 9 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1003120 _Page_last e1003120 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'soluble domain of MmpS4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'soluble domain of MmpS4' $MmpS4 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_MmpS4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'soluble domain of MmpS4' _Molecular_mass 9725.934 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; MHLTYEIFGPPGTVADISYF DVNSEPQRVDGAVLPWSLHI TTNDAAVMGNIVAQGNSDSI GCRITVDGKVRAERVSNEVN AYTYCLVKSA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 51 MET 2 52 HIS 3 53 LEU 4 54 THR 5 55 TYR 6 56 GLU 7 57 ILE 8 58 PHE 9 59 GLY 10 60 PRO 11 61 PRO 12 62 GLY 13 63 THR 14 64 VAL 15 65 ALA 16 66 ASP 17 67 ILE 18 68 SER 19 69 TYR 20 70 PHE 21 71 ASP 22 72 VAL 23 73 ASN 24 74 SER 25 75 GLU 26 76 PRO 27 77 GLN 28 78 ARG 29 79 VAL 30 80 ASP 31 81 GLY 32 82 ALA 33 83 VAL 34 84 LEU 35 85 PRO 36 86 TRP 37 87 SER 38 88 LEU 39 89 HIS 40 90 ILE 41 91 THR 42 92 THR 43 93 ASN 44 94 ASP 45 95 ALA 46 96 ALA 47 97 VAL 48 98 MET 49 99 GLY 50 100 ASN 51 101 ILE 52 102 VAL 53 103 ALA 54 104 GLN 55 105 GLY 56 106 ASN 57 107 SER 58 108 ASP 59 109 SER 60 110 ILE 61 111 GLY 62 112 CYS 63 113 ARG 64 114 ILE 65 115 THR 66 116 VAL 67 117 ASP 68 118 GLY 69 119 LYS 70 120 VAL 71 121 ARG 72 122 ALA 73 123 GLU 74 124 ARG 75 125 VAL 76 126 SER 77 127 ASN 78 128 GLU 79 129 VAL 80 130 ASN 81 131 ALA 82 132 TYR 83 133 THR 84 134 TYR 85 135 CYS 86 136 LEU 87 137 VAL 88 138 LYS 89 139 SER 90 140 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 18109 MmpS4 98.89 140 100.00 100.00 1.96e-57 PDB 2LW3 "Solution Structure Of The Soluble Domain Of Mmps4 From Mycobacterium Tuberculosis" 100.00 90 100.00 100.00 3.48e-59 DBJ BAH24756 "putative membrane protein [Mycobacterium bovis BCG str. Tokyo 172]" 98.89 140 100.00 100.00 1.96e-57 DBJ BAL64310 "membrane protein [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 98.89 138 100.00 100.00 1.84e-57 DBJ BAQ04318 "membrane protein [Mycobacterium tuberculosis str. Kurono]" 98.89 140 100.00 100.00 1.96e-57 EMBL CAL70475 "Probable conserved membrane protein mmpS4 [Mycobacterium bovis BCG str. Pasteur 1173P2]" 98.89 140 100.00 100.00 1.96e-57 EMBL CCC25525 "putative conserved membrane protein MMPS4 [Mycobacterium africanum GM041182]" 98.89 140 100.00 100.00 1.96e-57 EMBL CCC42789 "putative conserved membrane protein MMPS4 [Mycobacterium canettii CIPT 140010059]" 98.89 140 100.00 100.00 1.96e-57 EMBL CCC63051 "probable conserved membrane protein mmpS4 [Mycobacterium bovis BCG str. Moreau RDJ]" 98.89 140 100.00 100.00 1.96e-57 EMBL CCE35989 "mmpS4 [Mycobacterium tuberculosis UT205]" 98.89 140 100.00 100.00 1.96e-57 GB AAK44690 "conserved hypothetical protein [Mycobacterium tuberculosis CDC1551]" 98.89 140 100.00 100.00 1.96e-57 GB ABQ72177 "putative conserved membrane protein MmpS4 [Mycobacterium tuberculosis H37Ra]" 98.89 140 100.00 100.00 1.96e-57 GB ABR04800 "membrane protein mmpS4 [Mycobacterium tuberculosis F11]" 98.89 140 100.00 100.00 1.96e-57 GB ACT23482 "membrane protein mmpS4 [Mycobacterium tuberculosis KZN 1435]" 98.89 140 100.00 100.00 1.96e-57 GB AEB02585 "membrane protein mmpS4 [Mycobacterium tuberculosis KZN 4207]" 98.89 140 100.00 100.00 1.96e-57 REF NP_214965 "membrane protein MmpS4 [Mycobacterium tuberculosis H37Rv]" 98.89 140 100.00 100.00 1.96e-57 REF NP_854122 "hypothetical protein Mb0459c [Mycobacterium bovis AF2122/97]" 98.89 140 100.00 100.00 1.96e-57 REF WP_003402272 "MULTISPECIES: membrane protein [Mycobacterium tuberculosis complex]" 98.89 140 100.00 100.00 1.96e-57 REF WP_015456133 "MULTISPECIES: membrane protein [Mycobacterium]" 98.89 138 100.00 100.00 1.84e-57 REF WP_016719779 "membrane protein, partial [Mycobacterium tuberculosis]" 98.89 110 100.00 100.00 3.63e-58 SP P0A5K3 "RecName: Full=Probable transport accessory protein MmpS4; AltName: Full=PGB14T-X" 98.89 140 100.00 100.00 1.96e-57 SP P9WJS8 "RecName: Full=Siderophore export accessory protein MmpS4; AltName: Full=PGB14T-X" 98.89 140 100.00 100.00 1.96e-57 SP P9WJS9 "RecName: Full=Siderophore export accessory protein MmpS4; AltName: Full=PGB14T-X" 98.89 140 100.00 100.00 1.96e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MmpS4 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis 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 $MmpS4 'recombinant technology' . Escherichia coli . pET-21b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MmpS4 . mM 0.2 0.5 '[U-100% 13C; U-100% 15N]' DTT 2 mM . . 'natural abundance' 'sodium phosphate' 50 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MmpS4 . mM 0.2 0.5 '[U-100% 15N]' DTT 2 mM . . 'natural abundance' 'sodium phosphate' 50 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MmpS4 . mM 0.2 0.5 '[U-100% 13C; U-100% 15N]' DTT 2 mM . . 'natural abundance' 'sodium phosphate' 50 mM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _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_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 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' 0.108 . M pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.108 . M pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.108 . M pH 7.5 . pH pressure 1 . atm temperature 298 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'soluble domain of MmpS4' _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 51 1 MET HA H 4.475 . 1 2 51 1 MET HB2 H 2.164 . 2 3 51 1 MET HB3 H 2.164 . 2 4 51 1 MET HG2 H 2.382 . 2 5 51 1 MET HG3 H 2.527 . 2 6 51 1 MET HE H 2.382 . 1 7 51 1 MET C C 171.560 . 1 8 51 1 MET CA C 55.016 . 1 9 51 1 MET CB C 33.823 . 1 10 51 1 MET CG C 31.050 . 1 11 52 2 HIS H H 9.405 . 1 12 52 2 HIS HA H 5.258 . 1 13 52 2 HIS HB2 H 3.205 . 2 14 52 2 HIS HB3 H 2.964 . 2 15 52 2 HIS C C 173.359 . 1 16 52 2 HIS CA C 55.016 . 1 17 52 2 HIS CB C 32.296 . 1 18 52 2 HIS N N 126.512 . 1 19 53 3 LEU H H 9.398 . 1 20 53 3 LEU HA H 5.211 . 1 21 53 3 LEU HB2 H 1.381 . 2 22 53 3 LEU HB3 H 1.302 . 2 23 53 3 LEU HG H 1.138 . 1 24 53 3 LEU HD1 H 0.051 . 2 25 53 3 LEU HD2 H 0.502 . 2 26 53 3 LEU C C 174.211 . 1 27 53 3 LEU CA C 54.152 . 1 28 53 3 LEU CB C 44.860 . 1 29 53 3 LEU CG C 26.771 . 1 30 53 3 LEU CD1 C 24.343 . 2 31 53 3 LEU CD2 C 26.425 . 2 32 53 3 LEU N N 132.056 . 1 33 54 4 THR H H 9.197 . 1 34 54 4 THR HA H 5.248 . 1 35 54 4 THR HB H 3.717 . 1 36 54 4 THR HG2 H 0.819 . 1 37 54 4 THR C C 174.349 . 1 38 54 4 THR CA C 61.361 . 1 39 54 4 THR CB C 71.426 . 1 40 54 4 THR CG2 C 21.413 . 1 41 54 4 THR N N 121.585 . 1 42 55 5 TYR H H 9.021 . 1 43 55 5 TYR HA H 5.200 . 1 44 55 5 TYR HB2 H 2.847 . 2 45 55 5 TYR HB3 H 3.018 . 2 46 55 5 TYR C C 175.510 . 1 47 55 5 TYR CA C 56.302 . 1 48 55 5 TYR CB C 42.749 . 1 49 55 5 TYR N N 126.047 . 1 50 56 6 GLU H H 8.839 . 1 51 56 6 GLU HA H 5.210 . 1 52 56 6 GLU HB2 H 2.170 . 2 53 56 6 GLU HB3 H 2.044 . 2 54 56 6 GLU HG3 H 1.345 . 2 55 56 6 GLU CA C 56.031 . 1 56 56 6 GLU CB C 35.791 . 1 57 56 6 GLU N N 118.604 . 1 58 57 7 ILE H H 9.197 . 1 59 57 7 ILE HA H 5.120 . 1 60 57 7 ILE HB H 2.060 . 1 61 57 7 ILE HG12 H 1.726 . 2 62 57 7 ILE HG13 H 0.941 . 2 63 57 7 ILE HG2 H 0.636 . 1 64 57 7 ILE HD1 H 0.679 . 1 65 57 7 ILE C C 174.177 . 1 66 57 7 ILE CA C 57.569 . 1 67 57 7 ILE CB C 37.253 . 1 68 57 7 ILE CG1 C 26.348 . 1 69 57 7 ILE CG2 C 17.942 . 1 70 57 7 ILE CD1 C 9.987 . 1 71 57 7 ILE N N 121.585 . 1 72 58 8 PHE H H 8.006 . 1 73 58 8 PHE HA H 5.461 . 1 74 58 8 PHE HB2 H 3.137 . 2 75 58 8 PHE HB3 H 2.983 . 2 76 58 8 PHE C C 177.250 . 1 77 58 8 PHE CA C 54.667 . 1 78 58 8 PHE CB C 41.574 . 1 79 58 8 PHE N N 123.827 . 1 80 59 9 GLY H H 9.032 . 1 81 59 9 GLY HA2 H 4.315 . 2 82 59 9 GLY HA3 H 3.847 . 2 83 59 9 GLY CA C 45.253 . 1 84 59 9 GLY N N 106.485 . 1 85 61 11 PRO HA H 4.413 . 1 86 61 11 PRO HB2 H 2.340 . 2 87 61 11 PRO HB3 H 1.904 . 2 88 61 11 PRO HG2 H 2.178 . 2 89 61 11 PRO HG3 H 2.082 . 2 90 61 11 PRO HD2 H 3.956 . 2 91 61 11 PRO HD3 H 3.655 . 2 92 61 11 PRO C C 177.204 . 1 93 61 11 PRO CA C 64.732 . 1 94 61 11 PRO CB C 31.580 . 1 95 61 11 PRO CG C 27.582 . 1 96 62 12 GLY H H 8.621 . 1 97 62 12 GLY HA2 H 3.660 . 2 98 62 12 GLY HA3 H 4.331 . 2 99 62 12 GLY C C 174.675 . 1 100 62 12 GLY CA C 45.083 . 1 101 62 12 GLY N N 113.354 . 1 102 63 13 THR H H 7.667 . 1 103 63 13 THR HA H 4.294 . 1 104 63 13 THR HB H 3.832 . 1 105 63 13 THR HG2 H 1.278 . 1 106 63 13 THR C C 173.319 . 1 107 63 13 THR CA C 65.261 . 1 108 63 13 THR CB C 69.429 . 1 109 63 13 THR CG2 C 21.868 . 1 110 63 13 THR N N 117.221 . 1 111 64 14 VAL H H 8.372 . 1 112 64 14 VAL HA H 4.871 . 1 113 64 14 VAL HB H 1.676 . 1 114 64 14 VAL HG1 H 0.898 . 2 115 64 14 VAL HG2 H 0.705 . 2 116 64 14 VAL C C 175.201 . 1 117 64 14 VAL CA C 60.297 . 1 118 64 14 VAL CB C 34.379 . 1 119 64 14 VAL CG1 C 20.400 . 2 120 64 14 VAL CG2 C 20.879 . 2 121 64 14 VAL N N 127.791 . 1 122 65 15 ALA H H 9.279 . 1 123 65 15 ALA HA H 5.313 . 1 124 65 15 ALA HB H 0.924 . 1 125 65 15 ALA C C 174.420 . 1 126 65 15 ALA CA C 49.941 . 1 127 65 15 ALA CB C 24.604 . 1 128 65 15 ALA N N 127.599 . 1 129 66 16 ASP H H 8.296 . 1 130 66 16 ASP HA H 5.390 . 1 131 66 16 ASP HB2 H 2.464 . 2 132 66 16 ASP HB3 H 2.774 . 2 133 66 16 ASP C C 176.214 . 1 134 66 16 ASP CA C 53.257 . 1 135 66 16 ASP CB C 41.416 . 1 136 66 16 ASP N N 120.082 . 1 137 67 17 ILE H H 8.908 . 1 138 67 17 ILE HA H 4.581 . 1 139 67 17 ILE HB H 0.993 . 1 140 67 17 ILE HG12 H 0.308 . 2 141 67 17 ILE HG13 H 1.134 . 2 142 67 17 ILE HG2 H 0.169 . 1 143 67 17 ILE HD1 H -0.432 . 1 144 67 17 ILE C C 175.217 . 1 145 67 17 ILE CA C 60.154 . 1 146 67 17 ILE CB C 42.341 . 1 147 67 17 ILE CG1 C 27.501 . 1 148 67 17 ILE CG2 C 17.113 . 1 149 67 17 ILE N N 126.775 . 1 150 68 18 SER H H 8.635 . 1 151 68 18 SER HA H 5.525 . 1 152 68 18 SER HB2 H 3.524 . 2 153 68 18 SER HB3 H 3.524 . 2 154 68 18 SER C C 173.378 . 1 155 68 18 SER CA C 57.050 . 1 156 68 18 SER CB C 64.108 . 1 157 68 18 SER N N 121.726 . 1 158 69 19 TYR H H 8.766 . 1 159 69 19 TYR HA H 5.649 . 1 160 69 19 TYR HB2 H 2.421 . 2 161 69 19 TYR HB3 H 2.199 . 2 162 69 19 TYR CA C 55.030 . 1 163 69 19 TYR CB C 42.056 . 1 164 69 19 TYR N N 124.426 . 1 165 70 20 PHE H H 8.393 . 1 166 70 20 PHE HA H 4.852 . 1 167 70 20 PHE HB2 H 3.264 . 2 168 70 20 PHE HB3 H 3.124 . 2 169 70 20 PHE C C 176.624 . 1 170 70 20 PHE CA C 56.893 . 1 171 70 20 PHE CB C 39.834 . 1 172 70 20 PHE N N 120.301 . 1 173 71 21 ASP H H 8.647 . 1 174 71 21 ASP HA H 3.669 . 1 175 71 21 ASP HB2 H 2.782 . 2 176 71 21 ASP C C 177.370 . 1 177 71 21 ASP CA C 52.492 . 1 178 71 21 ASP CB C 42.045 . 1 179 71 21 ASP N N 125.780 . 1 180 72 22 VAL H H 8.394 . 1 181 72 22 VAL HA H 4.009 . 1 182 72 22 VAL HB H 2.234 . 1 183 72 22 VAL HG1 H 0.993 . 2 184 72 22 VAL HG2 H 1.045 . 2 185 72 22 VAL C C 175.139 . 1 186 72 22 VAL CA C 64.461 . 1 187 72 22 VAL CB C 31.832 . 1 188 72 22 VAL CG1 C 19.748 . 2 189 72 22 VAL CG2 C 21.681 . 2 190 72 22 VAL N N 115.966 . 1 191 73 23 ASN H H 8.334 . 1 192 73 23 ASN HA H 4.948 . 1 193 73 23 ASN HB2 H 2.923 . 2 194 73 23 ASN HB3 H 3.014 . 2 195 73 23 ASN C C 174.889 . 1 196 73 23 ASN CA C 52.905 . 1 197 73 23 ASN CB C 38.843 . 1 198 73 23 ASN N N 119.555 . 1 199 74 24 SER H H 8.611 . 1 200 74 24 SER C C 172.547 . 1 201 74 24 SER CA C 59.355 . 1 202 74 24 SER CB C 61.632 . 1 203 74 24 SER N N 112.417 . 1 204 75 25 GLU H H 8.130 . 1 205 75 25 GLU HA H 4.547 . 1 206 75 25 GLU HB2 H 1.897 . 2 207 75 25 GLU HB3 H 1.775 . 2 208 75 25 GLU HG2 H 2.161 . 2 209 75 25 GLU CA C 52.446 . 1 210 75 25 GLU CB C 30.287 . 1 211 75 25 GLU N N 119.181 . 1 212 76 26 PRO HA H 4.110 . 1 213 76 26 PRO HB2 H 1.464 . 2 214 76 26 PRO HG2 H 1.713 . 2 215 76 26 PRO HG3 H 1.893 . 2 216 76 26 PRO HD2 H 3.323 . 2 217 76 26 PRO HD3 H 3.521 . 2 218 76 26 PRO C C 176.501 . 1 219 76 26 PRO CA C 61.721 . 1 220 76 26 PRO CB C 31.315 . 1 221 76 26 PRO CG C 26.854 . 1 222 76 26 PRO CD C 50.114 . 1 223 77 27 GLN H H 8.704 . 1 224 77 27 GLN HA H 4.368 . 1 225 77 27 GLN HB3 H 1.689 . 2 226 77 27 GLN HG2 H 2.164 . 2 227 77 27 GLN C C 174.365 . 1 228 77 27 GLN CA C 52.808 . 1 229 77 27 GLN CB C 29.877 . 1 230 77 27 GLN CG C 32.000 . 1 231 77 27 GLN N N 122.371 . 1 232 78 28 ARG H H 8.401 . 1 233 78 28 ARG HA H 5.136 . 1 234 78 28 ARG HB2 H 1.658 . 2 235 78 28 ARG HB3 H 1.550 . 2 236 78 28 ARG HG2 H 1.352 . 2 237 78 28 ARG HG3 H 1.414 . 2 238 78 28 ARG HD2 H 2.952 . 2 239 78 28 ARG HD3 H 3.042 . 2 240 78 28 ARG C C 176.384 . 1 241 78 28 ARG CA C 54.608 . 1 242 78 28 ARG CB C 33.391 . 1 243 78 28 ARG CG C 27.225 . 1 244 78 28 ARG CD C 43.108 . 1 245 78 28 ARG N N 120.631 . 1 246 79 29 VAL H H 9.149 . 1 247 79 29 VAL HA H 4.123 . 1 248 79 29 VAL HB H 1.659 . 1 249 79 29 VAL HG1 H 1.023 . 2 250 79 29 VAL HG2 H 0.837 . 2 251 79 29 VAL C C 174.088 . 1 252 79 29 VAL CA C 61.689 . 1 253 79 29 VAL CB C 33.623 . 1 254 79 29 VAL CG1 C 20.605 . 2 255 79 29 VAL CG2 C 21.605 . 2 256 79 29 VAL N N 126.083 . 1 257 80 30 ASP H H 8.625 . 1 258 80 30 ASP HA H 5.010 . 1 259 80 30 ASP HB2 H 2.526 . 2 260 80 30 ASP HB3 H 2.400 . 2 261 80 30 ASP C C 177.421 . 1 262 80 30 ASP CA C 53.264 . 1 263 80 30 ASP CB C 41.789 . 1 264 80 30 ASP N N 127.135 . 1 265 81 31 GLY H H 9.056 . 1 266 81 31 GLY HA2 H 3.489 . 2 267 81 31 GLY HA3 H 3.559 . 2 268 81 31 GLY C C 175.019 . 1 269 81 31 GLY CA C 47.682 . 1 270 81 31 GLY N N 113.975 . 1 271 82 32 ALA H H 8.610 . 1 272 82 32 ALA HA H 4.130 . 1 273 82 32 ALA HB H 1.030 . 1 274 82 32 ALA C C 176.632 . 1 275 82 32 ALA CA C 52.067 . 1 276 82 32 ALA CB C 19.314 . 1 277 82 32 ALA N N 123.446 . 1 278 83 33 VAL H H 8.447 . 1 279 83 33 VAL HA H 4.073 . 1 280 83 33 VAL HB H 2.043 . 1 281 83 33 VAL HG2 H 1.014 . 2 282 83 33 VAL C C 176.379 . 1 283 83 33 VAL CA C 62.613 . 1 284 83 33 VAL CB C 31.635 . 1 285 83 33 VAL CG2 C 21.376 . 2 286 83 33 VAL N N 124.299 . 1 287 84 34 LEU H H 7.639 . 1 288 84 34 LEU HA H 4.151 . 1 289 84 34 LEU HB2 H 1.533 . 2 290 84 34 LEU HB3 H 1.641 . 2 291 84 34 LEU HD1 H 0.645 . 2 292 84 34 LEU CA C 53.830 . 1 293 84 34 LEU CB C 38.322 . 1 294 84 34 LEU CD1 C 21.731 . 2 295 84 34 LEU N N 125.085 . 1 296 85 35 PRO HA H 4.805 . 1 297 85 35 PRO HB2 H 2.665 . 2 298 85 35 PRO HB3 H 2.281 . 2 299 85 35 PRO HG2 H 2.010 . 2 300 85 35 PRO HG3 H 1.949 . 2 301 85 35 PRO HD2 H 3.781 . 2 302 85 35 PRO HD3 H 3.448 . 2 303 85 35 PRO C C 176.501 . 1 304 85 35 PRO CA C 62.677 . 1 305 85 35 PRO CB C 35.117 . 1 306 85 35 PRO CG C 24.453 . 1 307 85 35 PRO CD C 51.097 . 1 308 86 36 TRP H H 8.751 . 1 309 86 36 TRP HA H 4.949 . 1 310 86 36 TRP HB2 H 2.821 . 2 311 86 36 TRP HB3 H 2.934 . 2 312 86 36 TRP C C 174.477 . 1 313 86 36 TRP CA C 56.861 . 1 314 86 36 TRP CB C 33.799 . 1 315 86 36 TRP N N 123.282 . 1 316 87 37 SER H H 7.383 . 1 317 87 37 SER HA H 4.946 . 1 318 87 37 SER HB2 H 3.719 . 2 319 87 37 SER HB3 H 3.421 . 2 320 87 37 SER C C 171.207 . 1 321 87 37 SER CA C 56.604 . 1 322 87 37 SER CB C 66.566 . 1 323 87 37 SER N N 120.324 . 1 324 88 38 LEU H H 7.863 . 1 325 88 38 LEU HA H 3.977 . 1 326 88 38 LEU HB2 H 0.970 . 2 327 88 38 LEU HB3 H 0.660 . 2 328 88 38 LEU HG H 1.289 . 1 329 88 38 LEU HD1 H 0.856 . 2 330 88 38 LEU C C 173.758 . 1 331 88 38 LEU CA C 54.816 . 1 332 88 38 LEU CB C 47.100 . 1 333 88 38 LEU CG C 27.072 . 1 334 88 38 LEU CD1 C 23.841 . 2 335 88 38 LEU N N 120.876 . 1 336 89 39 HIS H H 8.443 . 1 337 89 39 HIS HA H 5.335 . 1 338 89 39 HIS HB2 H 2.883 . 2 339 89 39 HIS HB3 H 2.883 . 2 340 89 39 HIS C C 175.112 . 1 341 89 39 HIS CA C 54.688 . 1 342 89 39 HIS CB C 32.548 . 1 343 89 39 HIS N N 125.317 . 1 344 90 40 ILE H H 9.591 . 1 345 90 40 ILE HA H 4.323 . 1 346 90 40 ILE HB H 1.690 . 1 347 90 40 ILE HG12 H 1.124 . 2 348 90 40 ILE HG13 H 1.468 . 2 349 90 40 ILE HG2 H 0.855 . 1 350 90 40 ILE C C 174.339 . 1 351 90 40 ILE CA C 60.656 . 1 352 90 40 ILE CB C 41.853 . 1 353 90 40 ILE CG1 C 27.592 . 1 354 90 40 ILE CG2 C 17.418 . 1 355 90 40 ILE CD1 C 13.243 . 1 356 90 40 ILE N N 125.151 . 1 357 91 41 THR H H 8.494 . 1 358 91 41 THR HA H 5.284 . 1 359 91 41 THR HB H 3.938 . 1 360 91 41 THR HG2 H 1.044 . 1 361 91 41 THR C C 173.834 . 1 362 91 41 THR CA C 60.560 . 1 363 91 41 THR CB C 70.316 . 1 364 91 41 THR CG2 C 21.308 . 1 365 91 41 THR N N 121.219 . 1 366 92 42 THR H H 8.730 . 1 367 92 42 THR HA H 4.732 . 1 368 92 42 THR HB H 4.293 . 1 369 92 42 THR HG2 H 1.099 . 1 370 92 42 THR CA C 59.279 . 1 371 92 42 THR CB C 69.963 . 1 372 92 42 THR CG2 C 20.471 . 1 373 92 42 THR N N 117.645 . 1 374 93 43 ASN C C 175.088 . 1 375 94 44 ASP HA H 4.586 . 1 376 94 44 ASP HB2 H 2.588 . 2 377 94 44 ASP HB3 H 2.789 . 2 378 94 44 ASP C C 175.161 . 1 379 94 44 ASP CA C 54.152 . 1 380 94 44 ASP CB C 41.689 . 1 381 95 45 ALA H H 8.080 . 1 382 95 45 ALA HA H 4.302 . 1 383 95 45 ALA HB H 1.372 . 1 384 95 45 ALA C C 177.072 . 1 385 95 45 ALA CA C 52.503 . 1 386 95 45 ALA CB C 19.530 . 1 387 95 45 ALA N N 123.405 . 1 388 96 46 ALA H H 8.139 . 1 389 96 46 ALA HA H 4.321 . 1 390 96 46 ALA HB H 1.336 . 1 391 96 46 ALA C C 176.981 . 1 392 96 46 ALA CA C 52.312 . 1 393 96 46 ALA CB C 19.404 . 1 394 96 46 ALA N N 121.842 . 1 395 97 47 VAL H H 7.586 . 1 396 97 47 VAL HA H 4.036 . 1 397 97 47 VAL HB H 1.950 . 1 398 97 47 VAL HG1 H 0.801 . 2 399 97 47 VAL HG2 H 0.910 . 2 400 97 47 VAL C C 174.476 . 1 401 97 47 VAL CA C 62.127 . 1 402 97 47 VAL CB C 33.377 . 1 403 97 47 VAL CG1 C 21.049 . 2 404 97 47 VAL CG2 C 21.687 . 2 405 97 47 VAL N N 119.316 . 1 406 98 48 MET H H 8.129 . 1 407 98 48 MET HA H 4.567 . 1 408 98 48 MET HB2 H 2.066 . 2 409 98 48 MET HB3 H 2.066 . 2 410 98 48 MET HG2 H 2.426 . 2 411 98 48 MET HG3 H 2.426 . 2 412 98 48 MET C C 174.643 . 1 413 98 48 MET CA C 54.422 . 1 414 98 48 MET CB C 33.489 . 1 415 98 48 MET CG C 31.738 . 1 416 98 48 MET N N 124.733 . 1 417 99 49 GLY H H 8.440 . 1 418 99 49 GLY HA2 H 4.571 . 2 419 99 49 GLY HA3 H 3.379 . 2 420 99 49 GLY C C 172.443 . 1 421 99 49 GLY CA C 45.691 . 1 422 99 49 GLY N N 107.986 . 1 423 100 50 ASN H H 8.482 . 1 424 100 50 ASN HA H 5.158 . 1 425 100 50 ASN HB2 H 2.127 . 2 426 100 50 ASN HB3 H 2.299 . 2 427 100 50 ASN C C 172.509 . 1 428 100 50 ASN CA C 53.464 . 1 429 100 50 ASN CB C 40.502 . 1 430 100 50 ASN N N 126.559 . 1 431 101 51 ILE H H 8.966 . 1 432 101 51 ILE HA H 5.322 . 1 433 101 51 ILE HB H 1.527 . 1 434 101 51 ILE HG2 H 1.004 . 1 435 101 51 ILE HD1 H 0.613 . 1 436 101 51 ILE C C 171.062 . 1 437 101 51 ILE CA C 59.667 . 1 438 101 51 ILE CB C 40.835 . 1 439 101 51 ILE CG1 C 29.231 . 1 440 101 51 ILE CG2 C 15.900 . 1 441 101 51 ILE CD1 C 16.935 . 1 442 101 51 ILE N N 124.340 . 1 443 102 52 VAL H H 8.760 . 1 444 102 52 VAL HA H 4.885 . 1 445 102 52 VAL HB H 2.023 . 1 446 102 52 VAL HG1 H 0.914 . 2 447 102 52 VAL HG2 H 0.914 . 2 448 102 52 VAL C C 174.024 . 1 449 102 52 VAL CA C 59.632 . 1 450 102 52 VAL CB C 35.427 . 1 451 102 52 VAL CG1 C 20.436 . 2 452 102 52 VAL CG2 C 20.464 . 2 453 102 52 VAL N N 122.838 . 1 454 103 53 ALA H H 8.233 . 1 455 103 53 ALA HA H 5.165 . 1 456 103 53 ALA HB H 0.915 . 1 457 103 53 ALA C C 173.901 . 1 458 103 53 ALA CA C 50.956 . 1 459 103 53 ALA CB C 24.772 . 1 460 103 53 ALA N N 122.104 . 1 461 104 54 GLN H H 8.401 . 1 462 104 54 GLN HA H 5.003 . 1 463 104 54 GLN HB2 H 2.032 . 2 464 104 54 GLN C C 175.094 . 1 465 104 54 GLN CA C 54.263 . 1 466 104 54 GLN CB C 32.034 . 1 467 104 54 GLN CG C 33.934 . 1 468 104 54 GLN N N 120.631 . 1 469 105 55 GLY H H 8.929 . 1 470 105 55 GLY HA2 H 4.077 . 2 471 105 55 GLY HA3 H 5.102 . 2 472 105 55 GLY C C 173.643 . 1 473 105 55 GLY CA C 44.529 . 1 474 105 55 GLY N N 115.985 . 1 475 106 56 ASN H H 7.797 . 1 476 106 56 ASN HA H 5.069 . 1 477 106 56 ASN HB2 H 2.717 . 2 478 106 56 ASN HB3 H 3.255 . 2 479 106 56 ASN C C 175.984 . 1 480 106 56 ASN CA C 51.607 . 1 481 106 56 ASN CB C 38.327 . 1 482 106 56 ASN N N 115.218 . 1 483 107 57 SER H H 8.491 . 1 484 107 57 SER HA H 4.971 . 1 485 107 57 SER HB2 H 3.873 . 2 486 107 57 SER HB3 H 4.080 . 2 487 107 57 SER C C 173.736 . 1 488 107 57 SER CA C 56.460 . 1 489 107 57 SER CB C 65.300 . 1 490 107 57 SER N N 118.363 . 1 491 108 58 ASP H H 8.303 . 1 492 108 58 ASP HA H 5.089 . 1 493 108 58 ASP HB2 H 2.654 . 2 494 108 58 ASP HB3 H 2.557 . 2 495 108 58 ASP C C 175.977 . 1 496 108 58 ASP CA C 53.828 . 1 497 108 58 ASP CB C 40.047 . 1 498 108 58 ASP N N 118.003 . 1 499 109 59 SER H H 7.419 . 1 500 109 59 SER HA H 5.231 . 1 501 109 59 SER HB2 H 3.820 . 2 502 109 59 SER HB3 H 3.347 . 2 503 109 59 SER C C 172.732 . 1 504 109 59 SER CA C 57.183 . 1 505 109 59 SER CB C 64.846 . 1 506 109 59 SER N N 110.418 . 1 507 110 60 ILE H H 8.145 . 1 508 110 60 ILE HA H 4.547 . 1 509 110 60 ILE HB H 1.884 . 1 510 110 60 ILE HG12 H 1.428 . 2 511 110 60 ILE HG13 H 0.801 . 2 512 110 60 ILE HG2 H 0.420 . 1 513 110 60 ILE HD1 H 0.480 . 1 514 110 60 ILE C C 171.606 . 1 515 110 60 ILE CA C 61.314 . 1 516 110 60 ILE CB C 39.980 . 1 517 110 60 ILE CG1 C 29.095 . 1 518 110 60 ILE CG2 C 15.632 . 1 519 110 60 ILE CD1 C 15.147 . 1 520 110 60 ILE N N 121.333 . 1 521 111 61 GLY H H 8.608 . 1 522 111 61 GLY HA2 H 2.558 . 2 523 111 61 GLY HA3 H 5.053 . 2 524 111 61 GLY C C 170.769 . 1 525 111 61 GLY CA C 44.072 . 1 526 111 61 GLY N N 111.458 . 1 527 112 62 CYS H H 8.235 . 1 528 112 62 CYS HA H 5.716 . 1 529 112 62 CYS HB2 H 2.487 . 2 530 112 62 CYS HB3 H 2.854 . 2 531 112 62 CYS C C 172.527 . 1 532 112 62 CYS CA C 50.865 . 1 533 112 62 CYS CB C 46.082 . 1 534 112 62 CYS N N 112.973 . 1 535 113 63 ARG H H 9.020 . 1 536 113 63 ARG HA H 5.157 . 1 537 113 63 ARG HB2 H 1.854 . 2 538 113 63 ARG HB3 H 1.956 . 2 539 113 63 ARG HG2 H 1.649 . 2 540 113 63 ARG HG3 H 1.822 . 2 541 113 63 ARG HD2 H 3.101 . 2 542 113 63 ARG HD3 H 3.187 . 2 543 113 63 ARG C C 176.770 . 1 544 113 63 ARG CA C 55.661 . 1 545 113 63 ARG CB C 35.308 . 1 546 113 63 ARG CG C 28.581 . 1 547 113 63 ARG CD C 42.707 . 1 548 113 63 ARG N N 120.456 . 1 549 114 64 ILE H H 8.938 . 1 550 114 64 ILE HA H 5.102 . 1 551 114 64 ILE HB H 1.467 . 1 552 114 64 ILE HG12 H 1.547 . 2 553 114 64 ILE HG13 H 1.206 . 2 554 114 64 ILE HG2 H 0.599 . 1 555 114 64 ILE HD1 H 0.741 . 1 556 114 64 ILE C C 175.068 . 1 557 114 64 ILE CA C 60.679 . 1 558 114 64 ILE CB C 40.640 . 1 559 114 64 ILE CG1 C 27.055 . 1 560 114 64 ILE CG2 C 17.473 . 1 561 114 64 ILE CD1 C 14.510 . 1 562 114 64 ILE N N 123.705 . 1 563 115 65 THR H H 8.752 . 1 564 115 65 THR HA H 4.854 . 1 565 115 65 THR HB H 3.767 . 1 566 115 65 THR HG2 H 0.847 . 1 567 115 65 THR C C 173.410 . 1 568 115 65 THR CA C 61.577 . 1 569 115 65 THR CB C 69.700 . 1 570 115 65 THR CG2 C 20.487 . 1 571 115 65 THR N N 126.850 . 1 572 116 66 VAL H H 9.049 . 1 573 116 66 VAL HA H 4.901 . 1 574 116 66 VAL HB H 1.948 . 1 575 116 66 VAL HG1 H 0.898 . 2 576 116 66 VAL CA C 60.900 . 1 577 116 66 VAL CB C 34.359 . 1 578 116 66 VAL N N 125.632 . 1 579 117 67 ASP H H 9.931 . 1 580 117 67 ASP HA H 4.434 . 1 581 117 67 ASP HB2 H 2.632 . 2 582 117 67 ASP HB3 H 2.894 . 2 583 117 67 ASP CA C 56.082 . 1 584 117 67 ASP CB C 39.595 . 1 585 117 67 ASP N N 130.901 . 1 586 118 68 GLY H H 8.590 . 1 587 118 68 GLY HA2 H 3.478 . 2 588 118 68 GLY HA3 H 4.139 . 2 589 118 68 GLY C C 177.250 . 1 590 118 68 GLY CA C 45.253 . 1 591 118 68 GLY N N 102.511 . 1 592 119 69 LYS H H 7.821 . 1 593 119 69 LYS HA H 4.666 . 1 594 119 69 LYS HB2 H 1.718 . 2 595 119 69 LYS HB3 H 1.718 . 2 596 119 69 LYS HG2 H 1.397 . 2 597 119 69 LYS HG3 H 1.301 . 2 598 119 69 LYS HD2 H 1.658 . 2 599 119 69 LYS HE2 H 2.953 . 2 600 119 69 LYS HE3 H 2.953 . 2 601 119 69 LYS C C 175.773 . 1 602 119 69 LYS CA C 53.994 . 1 603 119 69 LYS CB C 34.226 . 1 604 119 69 LYS CG C 24.536 . 1 605 119 69 LYS CD C 29.029 . 1 606 119 69 LYS CE C 41.902 . 1 607 119 69 LYS N N 121.052 . 1 608 120 70 VAL H H 9.113 . 1 609 120 70 VAL HA H 3.900 . 1 610 120 70 VAL HB H 2.036 . 1 611 120 70 VAL HG1 H 1.015 . 2 612 120 70 VAL C C 176.643 . 1 613 120 70 VAL CA C 65.032 . 1 614 120 70 VAL CB C 31.352 . 1 615 120 70 VAL CG1 C 21.500 . 2 616 120 70 VAL N N 127.727 . 1 617 121 71 ARG H H 8.948 . 1 618 121 71 ARG HA H 4.645 . 1 619 121 71 ARG HB2 H 2.105 . 2 620 121 71 ARG HB3 H 1.377 . 2 621 121 71 ARG HG2 H 1.746 . 2 622 121 71 ARG HD2 H 3.268 . 2 623 121 71 ARG HD3 H 3.131 . 2 624 121 71 ARG C C 175.706 . 1 625 121 71 ARG CA C 53.723 . 1 626 121 71 ARG CB C 32.541 . 1 627 121 71 ARG CG C 26.207 . 1 628 121 71 ARG CD C 40.856 . 1 629 121 71 ARG N N 127.209 . 1 630 122 72 ALA H H 7.698 . 1 631 122 72 ALA HA H 4.576 . 1 632 122 72 ALA HB H 1.166 . 1 633 122 72 ALA C C 174.973 . 1 634 122 72 ALA CA C 52.368 . 1 635 122 72 ALA CB C 23.018 . 1 636 122 72 ALA N N 120.256 . 1 637 123 73 GLU H H 8.386 . 1 638 123 73 GLU HA H 5.168 . 1 639 123 73 GLU HB2 H 2.182 . 2 640 123 73 GLU HB3 H 1.912 . 2 641 123 73 GLU HG2 H 2.372 . 2 642 123 73 GLU HG3 H 2.115 . 2 643 123 73 GLU CA C 56.313 . 1 644 123 73 GLU CB C 30.917 . 1 645 123 73 GLU CG C 36.961 . 1 646 123 73 GLU N N 122.328 . 1 647 124 74 ARG H H 8.413 . 1 648 124 74 ARG HA H 4.554 . 1 649 124 74 ARG HB2 H 1.738 . 2 650 124 74 ARG C C 174.794 . 1 651 124 74 ARG CA C 57.204 . 1 652 124 74 ARG CB C 32.544 . 1 653 124 74 ARG N N 127.001 . 1 654 125 75 VAL H H 8.934 . 1 655 125 75 VAL HA H 4.737 . 1 656 125 75 VAL HB H 1.914 . 1 657 125 75 VAL HG1 H 0.966 . 2 658 125 75 VAL HG2 H 0.784 . 2 659 125 75 VAL C C 175.220 . 1 660 125 75 VAL CA C 61.079 . 1 661 125 75 VAL CB C 34.170 . 1 662 125 75 VAL CG1 C 21.410 . 2 663 125 75 VAL CG2 C 20.743 . 2 664 125 75 VAL N N 130.155 . 1 665 126 76 SER H H 8.947 . 1 666 126 76 SER HA H 4.702 . 1 667 126 76 SER HB2 H 3.680 . 2 668 126 76 SER HB3 H 3.644 . 2 669 126 76 SER C C 172.856 . 1 670 126 76 SER CA C 55.974 . 1 671 126 76 SER CB C 65.862 . 1 672 126 76 SER N N 122.379 . 1 673 127 77 ASN H H 8.660 . 1 674 127 77 ASN HA H 5.477 . 1 675 127 77 ASN HB2 H 2.746 . 2 676 127 77 ASN HB3 H 2.746 . 2 677 127 77 ASN C C 173.524 . 1 678 127 77 ASN CA C 52.530 . 1 679 127 77 ASN CB C 39.920 . 1 680 127 77 ASN N N 125.324 . 1 681 128 78 GLU H H 7.635 . 1 682 128 78 GLU HA H 4.449 . 1 683 128 78 GLU HB2 H 2.172 . 2 684 128 78 GLU HB3 H 1.872 . 2 685 128 78 GLU HG2 H 2.195 . 2 686 128 78 GLU HG3 H 2.122 . 2 687 128 78 GLU C C 173.657 . 1 688 128 78 GLU CA C 54.949 . 1 689 128 78 GLU CB C 31.219 . 1 690 128 78 GLU CG C 35.227 . 1 691 128 78 GLU N N 120.936 . 1 692 129 79 VAL H H 8.069 . 1 693 129 79 VAL HA H 3.636 . 1 694 129 79 VAL HB H 1.879 . 1 695 129 79 VAL HG1 H 0.991 . 2 696 129 79 VAL HG2 H 0.891 . 2 697 129 79 VAL C C 176.831 . 1 698 129 79 VAL CA C 64.109 . 1 699 129 79 VAL CB C 31.488 . 1 700 129 79 VAL CG1 C 21.425 . 2 701 129 79 VAL CG2 C 20.839 . 2 702 129 79 VAL N N 119.528 . 1 703 130 80 ASN H H 8.221 . 1 704 130 80 ASN HA H 4.380 . 1 705 130 80 ASN HB2 H 2.749 . 2 706 130 80 ASN HB3 H 2.877 . 2 707 130 80 ASN C C 175.382 . 1 708 130 80 ASN CA C 54.237 . 1 709 130 80 ASN CB C 37.074 . 1 710 130 80 ASN N N 123.643 . 1 711 131 81 ALA H H 7.612 . 1 712 131 81 ALA HA H 3.881 . 1 713 131 81 ALA HB H 1.264 . 1 714 131 81 ALA CA C 54.281 . 1 715 131 81 ALA CB C 20.170 . 1 716 131 81 ALA N N 121.390 . 1 717 134 84 TYR HA H 4.878 . 1 718 134 84 TYR HB2 H 2.702 . 2 719 134 84 TYR HB3 H 2.883 . 2 720 134 84 TYR C C 175.088 . 1 721 134 84 TYR CA C 53.371 . 1 722 134 84 TYR CB C 38.941 . 1 723 135 85 CYS CA C 59.821 . 1 724 135 85 CYS CB C 41.739 . 1 725 138 88 LYS HA H 4.446 . 1 726 138 88 LYS HB2 H 2.179 . 2 727 138 88 LYS HB3 H 2.179 . 2 728 138 88 LYS CA C 62.388 . 1 729 138 88 LYS CB C 32.851 . 1 730 139 89 SER CA C 59.821 . 1 731 139 89 SER CB C 64.636 . 1 732 140 90 ALA CA C 52.641 . 1 733 140 90 ALA CB C 19.427 . 1 stop_ save_