data_17261 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF APO S100A16 ; _BMRB_accession_number 17261 _BMRB_flat_file_name bmr17261.str _Entry_type original _Submission_date 2010-10-22 _Accession_date 2010-10-22 _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 Babini Elena . . 2 Bertini Ivano . . 3 Borsi Valentina . . 4 Calderone Vito . . 5 Hu Xiaoyu . . 6 Luchinat Claudio . . 7 Parigi Giacomo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 432 "13C chemical shifts" 412 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-02-03 update BMRB 'update entry citation' 2010-11-15 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17262 'Calcium bound S100A16' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural characterization of human S100A16, a low-affinity calcium binder.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21046186 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Babini Elena . . 2 Bertini Ivano . . 3 Borsi Valentina . . 4 Calderone Vito . . 5 Hu Xiaoyu . . 6 Luchinat Claudio . . 7 Parigi Giacomo . . stop_ _Journal_abbreviation 'J. Biol. Inorg. Chem.' _Journal_name_full 'Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry' _Journal_volume 16 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 243 _Page_last 256 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'APO S100A16' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $S100A16 entity_2 $S100A16 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_S100A16 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11686.296 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; SDCYTELEKAVIVLVENFYK YVSKYSLVKNKISKSSFREM LQKELNHMLSDTGNRKAADK LIQNLDANHDGRISFDEYWT LIGGITGPIAKLIHEQEQQS SS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 SER 2 3 ASP 3 4 CYS 4 5 TYR 5 6 THR 6 7 GLU 7 8 LEU 8 9 GLU 9 10 LYS 10 11 ALA 11 12 VAL 12 13 ILE 13 14 VAL 14 15 LEU 15 16 VAL 16 17 GLU 17 18 ASN 18 19 PHE 19 20 TYR 20 21 LYS 21 22 TYR 22 23 VAL 23 24 SER 24 25 LYS 25 26 TYR 26 27 SER 27 28 LEU 28 29 VAL 29 30 LYS 30 31 ASN 31 32 LYS 32 33 ILE 33 34 SER 34 35 LYS 35 36 SER 36 37 SER 37 38 PHE 38 39 ARG 39 40 GLU 40 41 MET 41 42 LEU 42 43 GLN 43 44 LYS 44 45 GLU 45 46 LEU 46 47 ASN 47 48 HIS 48 49 MET 49 50 LEU 50 51 SER 51 52 ASP 52 53 THR 53 54 GLY 54 55 ASN 55 56 ARG 56 57 LYS 57 58 ALA 58 59 ALA 59 60 ASP 60 61 LYS 61 62 LEU 62 63 ILE 63 64 GLN 64 65 ASN 65 66 LEU 66 67 ASP 67 68 ALA 68 69 ASN 69 70 HIS 70 71 ASP 71 72 GLY 72 73 ARG 73 74 ILE 74 75 SER 75 76 PHE 76 77 ASP 77 78 GLU 78 79 TYR 79 80 TRP 80 81 THR 81 82 LEU 82 83 ILE 83 84 GLY 84 85 GLY 85 86 ILE 86 87 THR 87 88 GLY 88 89 PRO 89 90 ILE 90 91 ALA 91 92 LYS 92 93 LEU 93 94 ILE 94 95 HIS 95 96 GLU 96 97 GLN 97 98 GLU 98 99 GLN 99 100 GLN 100 101 SER 101 102 SER 102 103 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 17262 S100A16 100.00 102 100.00 100.00 5.29e-68 PDB 2L50 "Solution Structure Of Apo S100a16" 100.00 102 100.00 100.00 5.29e-68 PDB 2L51 "Solution Structure Of Calcium Bound S100a16" 100.00 102 100.00 100.00 5.29e-68 PDB 3NXA "X-Ray Structure Of The Apo Form Of Human S100a16" 98.04 100 100.00 100.00 1.04e-66 DBJ BAF83493 "unnamed protein product [Homo sapiens]" 100.00 103 100.00 100.00 5.11e-68 EMBL CAE51865 "S100A16 protein [Homo sapiens]" 100.00 103 100.00 100.00 5.11e-68 GB AAH10541 "S100 calcium binding protein A16 [Homo sapiens]" 100.00 103 100.00 100.00 5.11e-68 GB AAH19099 "S100 calcium binding protein A16 [Homo sapiens]" 100.00 103 100.00 100.00 5.11e-68 GB AAH95462 "S100A16 protein [Homo sapiens]" 100.00 103 100.00 100.00 5.11e-68 GB AAP46152 "S100F [Homo sapiens]" 100.00 103 100.00 100.00 5.11e-68 GB AAW88319 "aging-associated protein 13 [Homo sapiens]" 100.00 103 100.00 100.00 5.11e-68 REF NP_001303936 "protein S100-A16 [Homo sapiens]" 100.00 103 100.00 100.00 5.11e-68 REF NP_001303937 "protein S100-A16 [Homo sapiens]" 100.00 103 100.00 100.00 5.11e-68 REF NP_525127 "protein S100-A16 [Homo sapiens]" 100.00 103 100.00 100.00 5.11e-68 REF XP_001103071 "PREDICTED: protein S100-A16-like, partial [Macaca mulatta]" 67.65 69 98.55 98.55 1.59e-41 REF XP_002760028 "PREDICTED: protein S100-A16 isoform X2 [Callithrix jacchus]" 100.00 170 97.06 98.04 6.54e-65 SP Q96FQ6 "RecName: Full=Protein S100-A16; AltName: Full=Aging-associated gene 13 protein; AltName: Full=Protein S100-F; AltName: Full=S10" 100.00 103 100.00 100.00 5.11e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S100A16 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 $S100A16 'recombinant technology' . Escherichia coli . pET21a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C15N_apoS100A16 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100A16 0.6 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' KCl 200 mM 'natural abundance' stop_ save_ save_15N_apoS100A16 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100A16 0.6 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' KCl 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 10.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task 'data analysis' 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' '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 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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' 'peak picking' stop_ _Details . save_ save_WhatIF _Saveframe_category software _Name WhatIF _Version . loop_ _Vendor _Address _Electronic_address Vriend . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_apoS100A16 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $13C15N_apoS100A16 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $15N_apoS100A16 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C15N_apoS100A16 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C15N_apoS100A16 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C15N_apoS100A16 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C15N_apoS100A16 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $15N_apoS100A16 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C15N_apoS100A16 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_apoS100A16 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C15N_apoS100A16 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' 0.1 . M pH 5.5 . 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 dioxane C 13 'methylene carbons' ppm 69.4 external direct . . . 1.0 TMS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 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' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $15N_apoS100A16 $13C15N_apoS100A16 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 1 SER HA H 4.01 0.02 1 2 2 1 SER HB2 H 4.03 0.02 2 3 2 1 SER HB3 H 3.77 0.02 2 4 2 1 SER C C 168.1 0.3 1 5 2 1 SER CA C 54.6 0.3 1 6 2 1 SER CB C 60.3 0.3 1 7 3 2 ASP H H 8.64 0.02 1 8 3 2 ASP HA H 4.53 0.02 1 9 3 2 ASP HB2 H 2.44 0.02 2 10 3 2 ASP HB3 H 2.40 0.02 2 11 3 2 ASP C C 172.7 0.3 1 12 3 2 ASP CA C 51.6 0.3 1 13 3 2 ASP CB C 38.3 0.3 1 14 3 2 ASP N N 121.7 0.3 1 15 4 3 CYS H H 7.96 0.02 1 16 4 3 CYS HA H 4.26 0.02 1 17 4 3 CYS C C 171.0 0.3 1 18 4 3 CYS CA C 54.9 0.3 1 19 4 3 CYS CB C 25.2 0.3 1 20 4 3 CYS N N 117.6 0.3 1 21 5 4 TYR H H 7.78 0.02 1 22 5 4 TYR HA H 4.59 0.02 1 23 5 4 TYR HB2 H 3.22 0.02 2 24 5 4 TYR HB3 H 2.68 0.02 2 25 5 4 TYR C C 174.6 0.3 1 26 5 4 TYR CA C 54.4 0.3 1 27 5 4 TYR CB C 36.0 0.3 1 28 5 4 TYR N N 120.8 0.3 1 29 6 5 THR H H 9.92 0.02 1 30 6 5 THR HA H 4.45 0.02 1 31 6 5 THR HB H 5.01 0.02 1 32 6 5 THR HG1 H 6.12 0.02 1 33 6 5 THR C C 172.4 0.3 1 34 6 5 THR CA C 58.7 0.3 1 35 6 5 THR CB C 68.8 0.3 1 36 6 5 THR CG2 C 19.0 0.3 1 37 6 5 THR N N 113.3 0.3 1 38 7 6 GLU H H 9.03 0.02 1 39 7 6 GLU HA H 3.96 0.02 1 40 7 6 GLU HB2 H 2.10 0.02 2 41 7 6 GLU HB3 H 2.06 0.02 2 42 7 6 GLU HG2 H 2.44 0.02 2 43 7 6 GLU HG3 H 2.39 0.02 2 44 7 6 GLU C C 177.0 0.3 1 45 7 6 GLU CA C 57.5 0.3 1 46 7 6 GLU CB C 26.1 0.3 1 47 7 6 GLU CG C 34.1 0.3 1 48 7 6 GLU N N 119.4 0.3 1 49 8 7 LEU H H 8.92 0.02 1 50 8 7 LEU HA H 3.99 0.02 1 51 8 7 LEU HB2 H 1.81 0.02 2 52 8 7 LEU HB3 H 1.62 0.02 2 53 8 7 LEU HG H 0.74 0.02 1 54 8 7 LEU C C 176.3 0.3 1 55 8 7 LEU CA C 55.4 0.3 1 56 8 7 LEU CB C 38.9 0.3 1 57 8 7 LEU CD1 C 23.3 0.3 1 58 8 7 LEU CD2 C 21.4 0.3 1 59 8 7 LEU CG C 23.6 0.3 1 60 8 7 LEU N N 121.0 0.3 1 61 9 8 GLU H H 8.04 0.02 1 62 9 8 GLU HA H 3.54 0.02 1 63 9 8 GLU HG2 H 3.17 0.02 2 64 9 8 GLU HG3 H 2.23 0.02 2 65 9 8 GLU C C 175.9 0.3 1 66 9 8 GLU CA C 57.3 0.3 1 67 9 8 GLU CB C 26.9 0.3 1 68 9 8 GLU CG C 37.2 0.3 1 69 9 8 GLU N N 114.0 0.3 1 70 10 9 LYS H H 8.57 0.02 1 71 10 9 LYS HA H 3.73 0.02 1 72 10 9 LYS HB2 H 1.87 0.02 2 73 10 9 LYS HB3 H 1.79 0.02 2 74 10 9 LYS HD2 H 1.65 0.02 2 75 10 9 LYS HD3 H 1.60 0.02 2 76 10 9 LYS C C 176.3 0.3 1 77 10 9 LYS CA C 58.2 0.3 1 78 10 9 LYS CB C 29.5 0.3 1 79 10 9 LYS CD C 26.9 0.3 1 80 10 9 LYS CE C 39.2 0.3 1 81 10 9 LYS CG C 23.6 0.3 1 82 10 9 LYS N N 116.2 0.3 1 83 11 10 ALA H H 7.97 0.02 1 84 11 10 ALA HA H 4.16 0.02 1 85 11 10 ALA HB H 1.65 0.02 1 86 11 10 ALA C C 176.6 0.3 1 87 11 10 ALA CA C 52.9 0.3 1 88 11 10 ALA CB C 15.9 0.3 1 89 11 10 ALA N N 122.9 0.3 1 90 12 11 VAL H H 8.25 0.02 1 91 12 11 VAL HA H 3.53 0.02 1 92 12 11 VAL HB H 2.19 0.02 1 93 12 11 VAL C C 175.4 0.3 1 94 12 11 VAL CA C 65.6 0.3 1 95 12 11 VAL CB C 28.7 0.3 1 96 12 11 VAL CG1 C 20.2 0.3 1 97 12 11 VAL CG2 C 19.5 0.3 1 98 12 11 VAL N N 118.8 0.3 1 99 13 12 ILE H H 8.06 0.02 1 100 13 12 ILE HA H 3.41 0.02 1 101 13 12 ILE HB H 1.87 0.02 1 102 13 12 ILE HG12 H 0.73 0.02 2 103 13 12 ILE HG13 H 1.64 0.02 2 104 13 12 ILE C C 175.2 0.3 1 105 13 12 ILE CA C 64.4 0.3 1 106 13 12 ILE CB C 34.6 0.3 1 107 13 12 ILE CD1 C 10.5 0.3 1 108 13 12 ILE CG1 C 27.1 0.3 1 109 13 12 ILE CG2 C 14.4 0.3 1 110 13 12 ILE N N 119.2 0.3 1 111 14 13 VAL H H 7.92 0.02 1 112 14 13 VAL HA H 3.63 0.02 1 113 14 13 VAL HB H 2.33 0.02 1 114 14 13 VAL C C 176.9 0.3 1 115 14 13 VAL CA C 64.8 0.3 1 116 14 13 VAL CB C 28.5 0.3 1 117 14 13 VAL CG1 C 20.0 0.3 1 118 14 13 VAL CG2 C 18.3 0.3 1 119 14 13 VAL N N 120.5 0.3 1 120 15 14 LEU H H 8.15 0.02 1 121 15 14 LEU HA H 3.96 0.02 1 122 15 14 LEU HB2 H 2.45 0.02 2 123 15 14 LEU HB3 H 1.82 0.02 2 124 15 14 LEU HG H 1.64 0.02 1 125 15 14 LEU C C 178.9 0.3 1 126 15 14 LEU CA C 57.5 0.3 1 127 15 14 LEU CB C 39.5 0.3 1 128 15 14 LEU CD1 C 23.2 0.3 1 129 15 14 LEU CD2 C 22.3 0.3 1 130 15 14 LEU CG C 27.9 0.3 1 131 15 14 LEU N N 121.7 0.3 1 132 16 15 VAL H H 8.82 0.02 1 133 16 15 VAL HA H 4.10 0.02 1 134 16 15 VAL HB H 2.46 0.02 1 135 16 15 VAL C C 175.0 0.3 1 136 16 15 VAL CA C 65.5 0.3 1 137 16 15 VAL CB C 29.5 0.3 1 138 16 15 VAL CG1 C 19.9 0.3 1 139 16 15 VAL CG2 C 19.5 0.3 1 140 16 15 VAL N N 123.1 0.3 1 141 17 16 GLU H H 9.60 0.02 1 142 17 16 GLU HA H 4.31 0.02 1 143 17 16 GLU HG2 H 2.38 0.02 2 144 17 16 GLU HG3 H 2.24 0.02 2 145 17 16 GLU C C 177.3 0.3 1 146 17 16 GLU CA C 56.1 0.3 1 147 17 16 GLU CB C 26.7 0.3 1 148 17 16 GLU CG C 34.1 0.3 1 149 17 16 GLU N N 119.3 0.3 1 150 18 17 ASN H H 8.86 0.02 1 151 18 17 ASN HA H 4.36 0.02 1 152 18 17 ASN HB2 H 2.81 0.02 2 153 18 17 ASN HB3 H 2.78 0.02 2 154 18 17 ASN HD21 H 6.65 0.02 1 155 18 17 ASN HD22 H 7.95 0.02 1 156 18 17 ASN C C 172.4 0.3 1 157 18 17 ASN CA C 55.5 0.3 1 158 18 17 ASN CB C 38.4 0.3 1 159 18 17 ASN N N 118.4 0.3 1 160 19 18 PHE H H 7.11 0.02 1 161 19 18 PHE HA H 3.41 0.02 1 162 19 18 PHE HB2 H 3.19 0.02 2 163 19 18 PHE HB3 H 2.18 0.02 2 164 19 18 PHE C C 174.9 0.3 1 165 19 18 PHE CA C 59.3 0.3 1 166 19 18 PHE CB C 35.8 0.3 1 167 19 18 PHE N N 117.6 0.3 1 168 20 19 TYR H H 7.29 0.02 1 169 20 19 TYR HA H 3.62 0.02 1 170 20 19 TYR HB2 H 2.63 0.02 2 171 20 19 TYR HB3 H 2.28 0.02 2 172 20 19 TYR C C 175.4 0.3 1 173 20 19 TYR CA C 60.5 0.3 1 174 20 19 TYR CB C 35.4 0.3 1 175 20 19 TYR N N 121.2 0.3 1 176 21 20 LYS H H 8.09 0.02 1 177 21 20 LYS HA H 3.90 0.02 1 178 21 20 LYS HG2 H 1.26 0.02 2 179 21 20 LYS HG3 H 0.85 0.02 2 180 21 20 LYS C C 174.5 0.3 1 181 21 20 LYS CA C 56.0 0.3 1 182 21 20 LYS CB C 29.6 0.3 1 183 21 20 LYS CD C 27.0 0.3 1 184 21 20 LYS CE C 39.4 0.3 1 185 21 20 LYS CG C 22.1 0.3 1 186 21 20 LYS N N 121.7 0.3 1 187 22 21 TYR H H 7.11 0.02 1 188 22 21 TYR HA H 4.03 0.02 1 189 22 21 TYR HB2 H 3.02 0.02 2 190 22 21 TYR HB3 H 2.28 0.02 2 191 22 21 TYR C C 173.4 0.3 1 192 22 21 TYR CA C 57.3 0.3 1 193 22 21 TYR CB C 35.8 0.3 1 194 22 21 TYR N N 115.0 0.3 1 195 23 22 VAL H H 8.31 0.02 1 196 23 22 VAL HA H 3.56 0.02 1 197 23 22 VAL HB H 1.90 0.02 1 198 23 22 VAL CA C 60.8 0.3 1 199 23 22 VAL CB C 29.4 0.3 1 200 23 22 VAL CG1 C 18.9 0.3 1 201 23 22 VAL CG2 C 18.4 0.3 1 202 23 22 VAL N N 125.9 0.3 1 203 24 23 SER HA H 4.31 0.02 1 204 24 23 SER C C 170.7 0.3 1 205 24 23 SER CA C 55.8 0.3 1 206 24 23 SER CB C 60.8 0.3 1 207 25 24 LYS H H 8.58 0.02 1 208 25 24 LYS HA H 3.95 0.02 1 209 25 24 LYS HB2 H 1.44 0.02 2 210 25 24 LYS HB3 H 1.36 0.02 2 211 25 24 LYS HG2 H 1.34 0.02 2 212 25 24 LYS HG3 H 0.95 0.02 2 213 25 24 LYS C C 173.9 0.3 1 214 25 24 LYS CA C 55.2 0.3 1 215 25 24 LYS CB C 29.5 0.3 1 216 25 24 LYS CD C 26.1 0.3 1 217 25 24 LYS CE C 39.2 0.3 1 218 25 24 LYS CG C 21.5 0.3 1 219 25 24 LYS N N 114.4 0.3 1 220 26 25 TYR H H 7.86 0.02 1 221 26 25 TYR HA H 4.53 0.02 1 222 26 25 TYR HB2 H 3.20 0.02 2 223 26 25 TYR HB3 H 2.69 0.02 2 224 26 25 TYR C C 173.2 0.3 1 225 26 25 TYR CA C 54.8 0.3 1 226 26 25 TYR CB C 35.2 0.3 1 227 26 25 TYR N N 116.4 0.3 1 228 27 26 SER H H 7.41 0.02 1 229 27 26 SER HA H 4.36 0.02 1 230 27 26 SER HB2 H 3.91 0.02 2 231 27 26 SER HB3 H 3.77 0.02 2 232 27 26 SER C C 172.3 0.3 1 233 27 26 SER CA C 55.2 0.3 1 234 27 26 SER CB C 61.4 0.3 1 235 27 26 SER N N 114.4 0.3 1 236 28 27 LEU H H 8.55 0.02 1 237 28 27 LEU HA H 4.18 0.02 1 238 28 27 LEU HB2 H 1.66 0.02 2 239 28 27 LEU HB3 H 1.58 0.02 2 240 28 27 LEU HG H 1.67 0.02 1 241 28 27 LEU C C 174.9 0.3 1 242 28 27 LEU CA C 53.7 0.3 1 243 28 27 LEU CB C 39.3 0.3 1 244 28 27 LEU CD1 C 22.1 0.3 1 245 28 27 LEU CD2 C 20.3 0.3 1 246 28 27 LEU CG C 24.4 0.3 1 247 28 27 LEU N N 124.8 0.3 1 248 29 28 VAL H H 7.94 0.02 1 249 29 28 VAL HA H 4.08 0.02 1 250 29 28 VAL HB H 1.94 0.02 1 251 29 28 VAL C C 173.2 0.3 1 252 29 28 VAL CA C 59.2 0.3 1 253 29 28 VAL CB C 29.7 0.3 1 254 29 28 VAL CG1 C 18.9 0.3 1 255 29 28 VAL CG2 C 17.6 0.3 1 256 29 28 VAL N N 118.9 0.3 1 257 30 29 LYS H H 8.38 0.02 1 258 30 29 LYS HA H 4.25 0.02 1 259 30 29 LYS HB2 H 1.90 0.02 2 260 30 29 LYS HB3 H 1.72 0.02 2 261 30 29 LYS HG2 H 1.41 0.02 2 262 30 29 LYS HG3 H 1.34 0.02 2 263 30 29 LYS C C 173.8 0.3 1 264 30 29 LYS CA C 54.2 0.3 1 265 30 29 LYS CB C 29.8 0.3 1 266 30 29 LYS CD C 26.0 0.3 1 267 30 29 LYS CE C 39.7 0.3 1 268 30 29 LYS CG C 22.1 0.3 1 269 30 29 LYS N N 123.5 0.3 1 270 31 30 ASN H H 8.27 0.02 1 271 31 30 ASN HA H 4.72 0.02 1 272 31 30 ASN HB2 H 3.04 0.02 2 273 31 30 ASN HB3 H 2.89 0.02 2 274 31 30 ASN HD21 H 7.65 0.02 1 275 31 30 ASN HD22 H 6.95 0.02 1 276 31 30 ASN CA C 50.1 0.3 1 277 31 30 ASN CB C 36.1 0.3 1 278 31 30 ASN N N 114.0 0.3 1 279 32 31 LYS C C 172.2 0.3 1 280 33 32 ILE H H 8.47 0.02 1 281 33 32 ILE HA H 4.67 0.02 1 282 33 32 ILE HB H 1.60 0.02 1 283 33 32 ILE HG12 H 1.19 0.02 2 284 33 32 ILE HG13 H 1.15 0.02 2 285 33 32 ILE C C 172.5 0.3 1 286 33 32 ILE CA C 56.6 0.3 1 287 33 32 ILE CB C 38.0 0.3 1 288 33 32 ILE CD1 C 11.4 0.3 1 289 33 32 ILE CG1 C 23.0 0.3 1 290 33 32 ILE CG2 C 14.9 0.3 1 291 33 32 ILE N N 114.9 0.3 1 292 34 33 SER H H 8.92 0.02 1 293 34 33 SER HA H 4.60 0.02 1 294 34 33 SER HB2 H 3.99 0.02 2 295 34 33 SER HB3 H 4.41 0.02 2 296 34 33 SER C C 172.8 0.3 1 297 34 33 SER CA C 54.5 0.3 1 298 34 33 SER CB C 63.0 0.3 1 299 34 33 SER N N 118.5 0.3 1 300 35 34 LYS H H 8.91 0.02 1 301 35 34 LYS HA H 3.88 0.02 1 302 35 34 LYS HB2 H 1.88 0.02 2 303 35 34 LYS HB3 H 1.79 0.02 2 304 35 34 LYS HD2 H 1.69 0.02 2 305 35 34 LYS HD3 H 1.65 0.02 2 306 35 34 LYS HG2 H 1.52 0.02 2 307 35 34 LYS HG3 H 1.23 0.02 2 308 35 34 LYS C C 176.2 0.3 1 309 35 34 LYS CA C 58.2 0.3 1 310 35 34 LYS CB C 29.4 0.3 1 311 35 34 LYS CD C 27.1 0.3 1 312 35 34 LYS CE C 39.4 0.3 1 313 35 34 LYS CG C 23.6 0.3 1 314 35 34 LYS N N 122.1 0.3 1 315 36 35 SER H H 8.49 0.02 1 316 36 35 SER HA H 4.12 0.02 1 317 36 35 SER HB2 H 3.88 0.02 2 318 36 35 SER HB3 H 3.85 0.02 2 319 36 35 SER C C 172.6 0.3 1 320 36 35 SER CA C 59.1 0.3 1 321 36 35 SER CB C 59.5 0.3 1 322 36 35 SER N N 113.8 0.3 1 323 37 36 SER H H 8.20 0.02 1 324 37 36 SER HA H 3.84 0.02 1 325 37 36 SER HB2 H 3.65 0.02 2 326 37 36 SER HB3 H 3.53 0.02 2 327 37 36 SER C C 172.3 0.3 1 328 37 36 SER CA C 55.8 0.3 1 329 37 36 SER CB C 61.0 0.3 1 330 37 36 SER N N 121.2 0.3 1 331 38 37 PHE H H 8.38 0.02 1 332 38 37 PHE HA H 4.42 0.02 1 333 38 37 PHE C C 173.3 0.3 1 334 38 37 PHE CA C 51.9 0.3 1 335 38 37 PHE CB C 37.9 0.3 1 336 38 37 PHE N N 121.4 0.3 1 337 39 38 ARG H H 7.79 0.02 1 338 39 38 ARG HA H 3.60 0.02 1 339 39 38 ARG HE H 7.61 0.02 1 340 39 38 ARG HG2 H 1.86 0.02 2 341 39 38 ARG HG3 H 1.75 0.02 2 342 39 38 ARG C C 176.1 0.3 1 343 39 38 ARG CA C 58.0 0.3 1 344 39 38 ARG CB C 25.8 0.3 1 345 39 38 ARG CD C 40.6 0.3 1 346 39 38 ARG CG C 25.8 0.3 1 347 39 38 ARG N N 116.7 0.3 1 348 40 39 GLU H H 7.73 0.02 1 349 40 39 GLU HA H 3.91 0.02 1 350 40 39 GLU HG2 H 2.39 0.02 2 351 40 39 GLU HG3 H 2.24 0.02 2 352 40 39 GLU C C 175.1 0.3 1 353 40 39 GLU CA C 56.6 0.3 1 354 40 39 GLU CB C 26.5 0.3 1 355 40 39 GLU CG C 33.4 0.3 1 356 40 39 GLU N N 120.3 0.3 1 357 41 40 MET H H 8.11 0.02 1 358 41 40 MET HA H 3.54 0.02 1 359 41 40 MET HG2 H 1.79 0.02 2 360 41 40 MET HG3 H 1.70 0.02 2 361 41 40 MET C C 175.8 0.3 1 362 41 40 MET CA C 55.9 0.3 1 363 41 40 MET CB C 27.1 0.3 1 364 41 40 MET CE C 13.5 0.3 1 365 41 40 MET CG C 27.2 0.3 1 366 41 40 MET N N 120.3 0.3 1 367 42 41 LEU H H 7.78 0.02 1 368 42 41 LEU HA H 3.47 0.02 1 369 42 41 LEU HB2 H 1.60 0.02 2 370 42 41 LEU HB3 H 1.04 0.02 2 371 42 41 LEU HG H 1.33 0.02 1 372 42 41 LEU C C 176.2 0.3 1 373 42 41 LEU CA C 55.6 0.3 1 374 42 41 LEU CB C 38.9 0.3 1 375 42 41 LEU CD1 C 23.1 0.3 1 376 42 41 LEU CD2 C 20.2 0.3 1 377 42 41 LEU CG C 23.0 0.3 1 378 42 41 LEU N N 118.6 0.3 1 379 43 42 GLN H H 7.23 0.02 1 380 43 42 GLN HA H 3.78 0.02 1 381 43 42 GLN HB2 H 2.05 0.02 2 382 43 42 GLN HB3 H 1.98 0.02 2 383 43 42 GLN HE21 H 7.29 0.02 1 384 43 42 GLN HE22 H 6.70 0.02 1 385 43 42 GLN HG2 H 2.34 0.02 2 386 43 42 GLN HG3 H 2.22 0.02 2 387 43 42 GLN C C 175.7 0.3 1 388 43 42 GLN CA C 55.6 0.3 1 389 43 42 GLN CB C 26.0 0.3 1 390 43 42 GLN CG C 31.0 0.3 1 391 43 42 GLN N N 114.9 0.3 1 392 44 43 LYS H H 8.14 0.02 1 393 44 43 LYS HA H 4.13 0.02 1 394 44 43 LYS HB2 H 1.86 0.02 2 395 44 43 LYS HB3 H 1.77 0.02 2 396 44 43 LYS HG2 H 1.49 0.02 2 397 44 43 LYS HG3 H 1.34 0.02 2 398 44 43 LYS C C 175.9 0.3 1 399 44 43 LYS CA C 55.5 0.3 1 400 44 43 LYS CB C 31.5 0.3 1 401 44 43 LYS CD C 26.3 0.3 1 402 44 43 LYS CE C 39.7 0.3 1 403 44 43 LYS CG C 22.8 0.3 1 404 44 43 LYS N N 115.9 0.3 1 405 45 44 GLU H H 8.78 0.02 1 406 45 44 GLU HA H 5.10 0.02 1 407 45 44 GLU HG2 H 2.81 0.02 2 408 45 44 GLU HG3 H 2.56 0.02 2 409 45 44 GLU C C 175.1 0.3 1 410 45 44 GLU CA C 52.7 0.3 1 411 45 44 GLU CB C 28.4 0.3 1 412 45 44 GLU CG C 30.9 0.3 1 413 45 44 GLU N N 112.4 0.3 1 414 46 45 LEU H H 7.00 0.02 1 415 46 45 LEU HA H 5.03 0.02 1 416 46 45 LEU HB2 H 1.78 0.02 2 417 46 45 LEU HB3 H 1.41 0.02 2 418 46 45 LEU HG H 1.43 0.02 1 419 46 45 LEU C C 174.6 0.3 1 420 46 45 LEU CA C 51.0 0.3 1 421 46 45 LEU CB C 40.7 0.3 1 422 46 45 LEU CD1 C 23.3 0.3 1 423 46 45 LEU CD2 C 21.7 0.3 1 424 46 45 LEU CG C 24.8 0.3 1 425 46 45 LEU N N 117.8 0.3 1 426 47 46 ASN H H 7.17 0.02 1 427 47 46 ASN HA H 3.98 0.02 1 428 47 46 ASN HB2 H 2.64 0.02 2 429 47 46 ASN HB3 H 2.54 0.02 2 430 47 46 ASN HD21 H 6.28 0.02 1 431 47 46 ASN HD22 H 7.22 0.02 1 432 47 46 ASN C C 174.4 0.3 1 433 47 46 ASN CA C 54.1 0.3 1 434 47 46 ASN CB C 35.9 0.3 1 435 47 46 ASN N N 113.8 0.3 1 436 47 46 ASN ND2 N 111.6 0.3 1 437 48 47 HIS H H 9.25 0.02 1 438 48 47 HIS HA H 4.39 0.02 1 439 48 47 HIS HB2 H 3.39 0.02 2 440 48 47 HIS HB3 H 3.18 0.02 2 441 48 47 HIS C C 175.0 0.3 1 442 48 47 HIS CA C 56.4 0.3 1 443 48 47 HIS CB C 24.7 0.3 1 444 48 47 HIS N N 118.9 0.3 1 445 49 48 MET H H 8.49 0.02 1 446 49 48 MET HA H 4.10 0.02 1 447 49 48 MET HB2 H 2.48 0.02 2 448 49 48 MET HB3 H 2.28 0.02 2 449 49 48 MET C C 175.0 0.3 1 450 49 48 MET CA C 56.2 0.3 1 451 49 48 MET CB C 31.2 0.3 1 452 49 48 MET CE C 15.6 0.3 1 453 49 48 MET CG C 30.7 0.3 1 454 49 48 MET N N 120.0 0.3 1 455 50 49 LEU H H 7.88 0.02 1 456 50 49 LEU HA H 4.15 0.02 1 457 50 49 LEU HB2 H 1.58 0.02 2 458 50 49 LEU HB3 H 1.25 0.02 2 459 50 49 LEU HG H 1.57 0.02 1 460 50 49 LEU C C 173.7 0.3 1 461 50 49 LEU CA C 52.6 0.3 1 462 50 49 LEU CB C 38.4 0.3 1 463 50 49 LEU CD1 C 20.4 0.3 1 464 50 49 LEU CD2 C 23.3 0.3 1 465 50 49 LEU CG C 23.9 0.3 1 466 50 49 LEU N N 116.4 0.3 1 467 51 50 SER H H 7.38 0.02 1 468 51 50 SER HA H 4.18 0.02 1 469 51 50 SER C C 173.1 0.3 1 470 51 50 SER CA C 57.8 0.3 1 471 51 50 SER CB C 61.2 0.3 1 472 51 50 SER N N 113.8 0.3 1 473 52 51 ASP H H 8.10 0.02 1 474 52 51 ASP HA H 4.56 0.02 1 475 52 51 ASP C C 177.5 0.3 1 476 52 51 ASP CA C 52.1 0.3 1 477 52 51 ASP CB C 39.2 0.3 1 478 52 51 ASP N N 121.9 0.3 1 479 53 52 THR H H 8.15 0.02 1 480 53 52 THR HA H 3.95 0.02 1 481 53 52 THR HB H 4.14 0.02 1 482 53 52 THR C C 173.1 0.3 1 483 53 52 THR CA C 61.7 0.3 1 484 53 52 THR CB C 66.9 0.3 1 485 53 52 THR CG2 C 18.9 0.3 1 486 53 52 THR N N 117.5 0.3 1 487 54 53 GLY H H 8.19 0.02 1 488 54 53 GLY C C 173.3 0.3 1 489 54 53 GLY CA C 44.1 0.3 1 490 54 53 GLY N N 110.4 0.3 1 491 55 54 ASN H H 8.19 0.02 1 492 55 54 ASN HA H 4.70 0.02 1 493 55 54 ASN HD21 H 6.89 0.02 1 494 55 54 ASN HD22 H 7.54 0.02 1 495 55 54 ASN C C 174.0 0.3 1 496 55 54 ASN CA C 51.4 0.3 1 497 55 54 ASN CB C 36.2 0.3 1 498 55 54 ASN N N 120.4 0.3 1 499 56 55 ARG H H 8.17 0.02 1 500 56 55 ARG HA H 3.85 0.02 1 501 56 55 ARG HB2 H 1.87 0.02 2 502 56 55 ARG HB3 H 1.82 0.02 2 503 56 55 ARG HD2 H 3.13 0.02 2 504 56 55 ARG HD3 H 3.08 0.02 2 505 56 55 ARG HG2 H 1.60 0.02 2 506 56 55 ARG HG3 H 1.52 0.02 2 507 56 55 ARG C C 175.3 0.3 1 508 56 55 ARG CA C 56.8 0.3 1 509 56 55 ARG CB C 27.1 0.3 1 510 56 55 ARG CD C 40.8 0.3 1 511 56 55 ARG CG C 24.5 0.3 1 512 56 55 ARG N N 121.6 0.3 1 513 57 56 LYS H H 8.25 0.02 1 514 57 56 LYS HA H 4.03 0.02 1 515 57 56 LYS HG2 H 1.35 0.02 2 516 57 56 LYS HG3 H 1.50 0.02 2 517 57 56 LYS C C 176.4 0.3 1 518 57 56 LYS CA C 56.7 0.3 1 519 57 56 LYS CB C 29.0 0.3 1 520 57 56 LYS CD C 26.3 0.3 1 521 57 56 LYS CE C 39.2 0.3 1 522 57 56 LYS CG C 22.3 0.3 1 523 57 56 LYS N N 119.1 0.3 1 524 58 57 ALA H H 7.78 0.02 1 525 58 57 ALA HA H 3.98 0.02 1 526 58 57 ALA HB H 1.37 0.02 1 527 58 57 ALA C C 177.7 0.3 1 528 58 57 ALA CA C 52.5 0.3 1 529 58 57 ALA CB C 15.2 0.3 1 530 58 57 ALA N N 122.2 0.3 1 531 59 58 ALA H H 7.89 0.02 1 532 59 58 ALA HA H 3.86 0.02 1 533 59 58 ALA HB H 1.34 0.02 1 534 59 58 ALA C C 175.9 0.3 1 535 59 58 ALA CA C 52.3 0.3 1 536 59 58 ALA CB C 15.6 0.3 1 537 59 58 ALA N N 121.0 0.3 1 538 60 59 ASP H H 7.99 0.02 1 539 60 59 ASP HA H 4.22 0.02 1 540 60 59 ASP HB2 H 2.68 0.02 2 541 60 59 ASP HB3 H 2.53 0.02 2 542 60 59 ASP C C 176.3 0.3 1 543 60 59 ASP CA C 54.9 0.3 1 544 60 59 ASP CB C 38.0 0.3 1 545 60 59 ASP N N 117.4 0.3 1 546 61 60 LYS H H 7.71 0.02 1 547 61 60 LYS HA H 3.90 0.02 1 548 61 60 LYS HG2 H 1.42 0.02 2 549 61 60 LYS HG3 H 1.33 0.02 2 550 61 60 LYS C C 175.7 0.3 1 551 61 60 LYS CA C 56.2 0.3 1 552 61 60 LYS CB C 29.2 0.3 1 553 61 60 LYS CD C 26.0 0.3 1 554 61 60 LYS CE C 39.1 0.3 1 555 61 60 LYS CG C 22.0 0.3 1 556 61 60 LYS N N 119.7 0.3 1 557 62 61 LEU H H 7.50 0.02 1 558 62 61 LEU HA H 3.94 0.02 1 559 62 61 LEU HG H 1.66 0.02 1 560 62 61 LEU C C 177.0 0.3 1 561 62 61 LEU CA C 55.4 0.3 1 562 62 61 LEU CB C 39.1 0.3 1 563 62 61 LEU CD1 C 22.6 0.3 1 564 62 61 LEU CD2 C 21.1 0.3 1 565 62 61 LEU CG C 23.9 0.3 1 566 62 61 LEU N N 119.5 0.3 1 567 63 62 ILE H H 7.80 0.02 1 568 63 62 ILE HA H 3.53 0.02 1 569 63 62 ILE HB H 1.88 0.02 1 570 63 62 ILE HG12 H 1.59 0.02 2 571 63 62 ILE HG13 H 0.99 0.02 2 572 63 62 ILE C C 175.3 0.3 1 573 63 62 ILE CA C 61.5 0.3 1 574 63 62 ILE CB C 34.9 0.3 1 575 63 62 ILE CD1 C 10.4 0.3 1 576 63 62 ILE CG1 C 26.0 0.3 1 577 63 62 ILE CG2 C 14.9 0.3 1 578 63 62 ILE N N 117.8 0.3 1 579 64 63 GLN H H 7.99 0.02 1 580 64 63 GLN HA H 3.95 0.02 1 581 64 63 GLN HB2 H 2.14 0.02 2 582 64 63 GLN HB3 H 2.02 0.02 2 583 64 63 GLN HE21 H 6.74 0.02 1 584 64 63 GLN HE22 H 7.43 0.02 1 585 64 63 GLN HG2 H 2.39 0.02 2 586 64 63 GLN HG3 H 2.33 0.02 2 587 64 63 GLN C C 175.3 0.3 1 588 64 63 GLN CA C 55.8 0.3 1 589 64 63 GLN CB C 25.7 0.3 1 590 64 63 GLN CG C 31.0 0.3 1 591 64 63 GLN N N 119.6 0.3 1 592 65 64 ASN H H 7.78 0.02 1 593 65 64 ASN HA H 4.49 0.02 1 594 65 64 ASN HB2 H 2.80 0.02 2 595 65 64 ASN HB3 H 2.72 0.02 2 596 65 64 ASN HD21 H 7.49 0.02 1 597 65 64 ASN HD22 H 6.81 0.02 1 598 65 64 ASN C C 173.7 0.3 1 599 65 64 ASN CA C 51.9 0.3 1 600 65 64 ASN CB C 36.1 0.3 1 601 65 64 ASN N N 116.3 0.3 1 602 66 65 LEU H H 7.54 0.02 1 603 66 65 LEU HA H 4.08 0.02 1 604 66 65 LEU HB2 H 1.67 0.02 2 605 66 65 LEU HB3 H 1.47 0.02 2 606 66 65 LEU HG H 1.67 0.02 1 607 66 65 LEU C C 175.0 0.3 1 608 66 65 LEU CA C 53.6 0.3 1 609 66 65 LEU CB C 39.3 0.3 1 610 66 65 LEU CD1 C 21.2 0.3 1 611 66 65 LEU CD2 C 22.4 0.3 1 612 66 65 LEU CG C 23.9 0.3 1 613 66 65 LEU N N 121.1 0.3 1 614 67 66 ASP H H 8.33 0.02 1 615 67 66 ASP HA H 4.35 0.02 1 616 67 66 ASP C C 174.4 0.3 1 617 67 66 ASP CA C 52.8 0.3 1 618 67 66 ASP CB C 37.8 0.3 1 619 67 66 ASP N N 120.2 0.3 1 620 68 67 ALA H H 7.99 0.02 1 621 68 67 ALA HA H 4.13 0.02 1 622 68 67 ALA HB H 1.33 0.02 1 623 68 67 ALA C C 175.6 0.3 1 624 68 67 ALA CA C 51.1 0.3 1 625 68 67 ALA CB C 16.0 0.3 1 626 68 67 ALA N N 122.9 0.3 1 627 69 68 ASN H H 8.10 0.02 1 628 69 68 ASN HA H 4.63 0.02 1 629 69 68 ASN HB2 H 2.75 0.02 2 630 69 68 ASN HB3 H 2.70 0.02 2 631 69 68 ASN HD21 H 7.66 0.02 1 632 69 68 ASN HD22 H 6.95 0.02 1 633 69 68 ASN C C 172.7 0.3 1 634 69 68 ASN CA C 50.6 0.3 1 635 69 68 ASN CB C 36.4 0.3 1 636 69 68 ASN N N 115.0 0.3 1 637 70 69 HIS H H 8.26 0.02 1 638 70 69 HIS HA H 4.56 0.02 1 639 70 69 HIS HB2 H 3.35 0.02 2 640 70 69 HIS HB3 H 3.17 0.02 2 641 70 69 HIS HD2 H 7.10 0.02 1 642 70 69 HIS C C 171.8 0.3 1 643 70 69 HIS CA C 53.5 0.3 1 644 70 69 HIS CB C 25.8 0.3 1 645 70 69 HIS N N 118.5 0.3 1 646 71 70 ASP H H 8.38 0.02 1 647 71 70 ASP HA H 4.57 0.02 1 648 71 70 ASP C C 174.0 0.3 1 649 71 70 ASP CA C 51.8 0.3 1 650 71 70 ASP CB C 38.3 0.3 1 651 71 70 ASP N N 120.9 0.3 1 652 72 71 GLY H H 8.48 0.02 1 653 72 71 GLY HA2 H 3.97 0.02 2 654 72 71 GLY HA3 H 3.83 0.02 2 655 72 71 GLY C C 171.2 0.3 1 656 72 71 GLY CA C 43.3 0.3 1 657 72 71 GLY N N 108.4 0.3 1 658 73 72 ARG H H 8.04 0.02 1 659 73 72 ARG HA H 4.68 0.02 1 660 73 72 ARG HB2 H 1.63 0.02 2 661 73 72 ARG HB3 H 1.46 0.02 2 662 73 72 ARG HD2 H 2.98 0.02 2 663 73 72 ARG HD3 H 2.93 0.02 2 664 73 72 ARG HG2 H 1.60 0.02 2 665 73 72 ARG HG3 H 1.41 0.02 2 666 73 72 ARG C C 172.5 0.3 1 667 73 72 ARG CA C 52.6 0.3 1 668 73 72 ARG CB C 30.0 0.3 1 669 73 72 ARG CD C 40.9 0.3 1 670 73 72 ARG CG C 25.3 0.3 1 671 73 72 ARG N N 119.1 0.3 1 672 74 73 ILE H H 9.16 0.02 1 673 74 73 ILE HA H 4.44 0.02 1 674 74 73 ILE HB H 1.76 0.02 1 675 74 73 ILE HG12 H 1.26 0.02 2 676 74 73 ILE HG13 H 0.72 0.02 2 677 74 73 ILE C C 172.9 0.3 1 678 74 73 ILE CA C 58.1 0.3 1 679 74 73 ILE CB C 37.2 0.3 1 680 74 73 ILE CD1 C 10.6 0.3 1 681 74 73 ILE CG1 C 24.5 0.3 1 682 74 73 ILE CG2 C 14.8 0.3 1 683 74 73 ILE N N 121.8 0.3 1 684 75 74 SER H H 9.02 0.02 1 685 75 74 SER HA H 4.73 0.02 1 686 75 74 SER HB2 H 4.44 0.02 2 687 75 74 SER HB3 H 3.94 0.02 2 688 75 74 SER C C 171.5 0.3 1 689 75 74 SER CA C 54.6 0.3 1 690 75 74 SER CB C 63.6 0.3 1 691 75 74 SER N N 122.6 0.3 1 692 76 75 PHE H H 9.30 0.02 1 693 76 75 PHE HA H 2.85 0.02 1 694 76 75 PHE HB2 H 2.64 0.02 2 695 76 75 PHE HB3 H 2.12 0.02 2 696 76 75 PHE C C 173.8 0.3 1 697 76 75 PHE CA C 60.1 0.3 1 698 76 75 PHE CB C 35.7 0.3 1 699 76 75 PHE N N 122.7 0.3 1 700 77 76 ASP H H 8.36 0.02 1 701 77 76 ASP HA H 4.19 0.02 1 702 77 76 ASP HB2 H 2.61 0.02 2 703 77 76 ASP HB3 H 2.45 0.02 2 704 77 76 ASP C C 176.4 0.3 1 705 77 76 ASP CA C 54.4 0.3 1 706 77 76 ASP CB C 37.8 0.3 1 707 77 76 ASP N N 117.1 0.3 1 708 78 77 GLU H H 7.48 0.02 1 709 78 77 GLU HA H 3.91 0.02 1 710 78 77 GLU HB2 H 2.28 0.02 2 711 78 77 GLU HB3 H 1.77 0.02 2 712 78 77 GLU HG2 H 2.26 0.02 2 713 78 77 GLU HG3 H 2.21 0.02 2 714 78 77 GLU C C 175.7 0.3 1 715 78 77 GLU CA C 56.5 0.3 1 716 78 77 GLU CB C 27.3 0.3 1 717 78 77 GLU CG C 33.9 0.3 1 718 78 77 GLU N N 120.4 0.3 1 719 79 78 TYR H H 8.44 0.02 1 720 79 78 TYR HA H 3.97 0.02 1 721 79 78 TYR C C 172.2 0.3 1 722 79 78 TYR CA C 57.6 0.3 1 723 79 78 TYR CB C 34.8 0.3 1 724 79 78 TYR N N 123.0 0.3 1 725 80 79 TRP H H 8.78 0.02 1 726 80 79 TRP HA H 3.22 0.02 1 727 80 79 TRP HB2 H 3.18 0.02 2 728 80 79 TRP HB3 H 2.69 0.02 2 729 80 79 TRP C C 176.6 0.3 1 730 80 79 TRP CA C 58.9 0.3 1 731 80 79 TRP CB C 25.9 0.3 1 732 80 79 TRP N N 122.5 0.3 1 733 81 80 THR H H 8.16 0.02 1 734 81 80 THR HA H 3.94 0.02 1 735 81 80 THR HB H 4.24 0.02 1 736 81 80 THR C C 174.5 0.3 1 737 81 80 THR CA C 64.0 0.3 1 738 81 80 THR CB C 66.2 0.3 1 739 81 80 THR CG2 C 19.1 0.3 1 740 81 80 THR N N 117.4 0.3 1 741 82 81 LEU H H 8.43 0.02 1 742 82 81 LEU HA H 3.90 0.02 1 743 82 81 LEU HB2 H 1.80 0.02 2 744 82 81 LEU HB3 H 1.21 0.02 2 745 82 81 LEU HG H 1.56 0.02 1 746 82 81 LEU C C 171.8 0.3 1 747 82 81 LEU CA C 55.8 0.3 1 748 82 81 LEU CB C 39.1 0.3 1 749 82 81 LEU CD1 C 22.7 0.3 1 750 82 81 LEU CD2 C 20.9 0.3 1 751 82 81 LEU CG C 24.5 0.3 1 752 82 81 LEU N N 125.2 0.3 1 753 83 82 ILE H H 8.15 0.02 1 754 83 82 ILE HA H 3.38 0.02 1 755 83 82 ILE HB H 1.51 0.02 1 756 83 82 ILE HG12 H 0.80 0.02 2 757 83 82 ILE HG13 H 1.03 0.02 2 758 83 82 ILE C C 177.1 0.3 1 759 83 82 ILE CA C 60.8 0.3 1 760 83 82 ILE CB C 32.4 0.3 1 761 83 82 ILE CD1 C 6.3 0.3 1 762 83 82 ILE CG1 C 24.7 0.3 1 763 83 82 ILE CG2 C 14.5 0.3 1 764 83 82 ILE N N 117.8 0.3 1 765 84 83 GLY H H 7.83 0.02 1 766 84 83 GLY HA2 H 2.58 0.02 2 767 84 83 GLY HA3 H 1.68 0.02 2 768 84 83 GLY C C 173.7 0.3 1 769 84 83 GLY CA C 42.9 0.3 1 770 84 83 GLY N N 111.1 0.3 1 771 85 84 GLY H H 7.98 0.02 1 772 85 84 GLY HA2 H 3.76 0.02 2 773 85 84 GLY HA3 H 3.61 0.02 2 774 85 84 GLY C C 172.9 0.3 1 775 85 84 GLY CA C 43.6 0.3 1 776 85 84 GLY N N 111.1 0.3 1 777 86 85 ILE H H 7.33 0.02 1 778 86 85 ILE HA H 3.68 0.02 1 779 86 85 ILE HB H 1.63 0.02 1 780 86 85 ILE HG12 H 1.60 0.02 2 781 86 85 ILE HG13 H 0.85 0.02 2 782 86 85 ILE C C 173.8 0.3 1 783 86 85 ILE CA C 60.3 0.3 1 784 86 85 ILE CB C 36.1 0.3 1 785 86 85 ILE CD1 C 11.4 0.3 1 786 86 85 ILE CG1 C 25.7 0.3 1 787 86 85 ILE CG2 C 14.2 0.3 1 788 86 85 ILE N N 119.3 0.3 1 789 87 86 THR H H 7.52 0.02 1 790 87 86 THR HA H 3.44 0.02 1 791 87 86 THR HB H 3.16 0.02 1 792 87 86 THR HG1 H 2.74 0.02 1 793 87 86 THR C C 173.1 0.3 1 794 87 86 THR CA C 62.8 0.3 1 795 87 86 THR CB C 66.2 0.3 1 796 87 86 THR CG2 C 19.6 0.3 1 797 87 86 THR N N 112.9 0.3 1 798 88 87 GLY H H 8.05 0.02 1 799 88 87 GLY HA2 H 4.10 0.02 2 800 88 87 GLY HA3 H 3.45 0.02 2 801 88 87 GLY CA C 46.6 0.3 1 802 88 87 GLY N N 108.4 0.3 1 803 89 88 PRO HA H 4.26 0.02 1 804 89 88 PRO HB2 H 2.33 0.02 2 805 89 88 PRO HB3 H 1.65 0.02 2 806 89 88 PRO HD2 H 3.35 0.02 2 807 89 88 PRO HD3 H 3.22 0.02 2 808 89 88 PRO HG2 H 1.95 0.02 2 809 89 88 PRO HG3 H 1.75 0.02 2 810 89 88 PRO C C 175.0 0.3 1 811 89 88 PRO CA C 62.4 0.3 1 812 89 88 PRO CB C 30.1 0.3 1 813 89 88 PRO CD C 49.3 0.3 1 814 89 88 PRO CG C 25.1 0.3 1 815 90 89 ILE H H 7.05 0.02 1 816 90 89 ILE HA H 4.43 0.02 1 817 90 89 ILE HB H 2.11 0.02 1 818 90 89 ILE HG12 H 1.26 0.02 2 819 90 89 ILE HG13 H 1.21 0.02 2 820 90 89 ILE C C 173.2 0.3 1 821 90 89 ILE CA C 58.6 0.3 1 822 90 89 ILE CB C 36.2 0.3 1 823 90 89 ILE CD1 C 11.1 0.3 1 824 90 89 ILE CG1 C 23.7 0.3 1 825 90 89 ILE CG2 C 15.0 0.3 1 826 90 89 ILE N N 108.4 0.3 1 827 91 90 ALA H H 7.58 0.02 1 828 91 90 ALA HA H 3.59 0.02 1 829 91 90 ALA HB H 0.61 0.02 1 830 91 90 ALA C C 174.6 0.3 1 831 91 90 ALA CA C 53.3 0.3 1 832 91 90 ALA CB C 14.1 0.3 1 833 91 90 ALA N N 126.9 0.3 1 834 92 91 LYS H H 8.15 0.02 1 835 92 91 LYS HA H 3.84 0.02 1 836 92 91 LYS HB2 H 1.72 0.02 2 837 92 91 LYS HB3 H 1.69 0.02 2 838 92 91 LYS C C 175.5 0.3 1 839 92 91 LYS CA C 56.9 0.3 1 840 92 91 LYS CB C 29.6 0.3 1 841 92 91 LYS CD C 26.5 0.3 1 842 92 91 LYS CE C 39.3 0.3 1 843 92 91 LYS CG C 21.9 0.3 1 844 92 91 LYS N N 116.0 0.3 1 845 93 92 LEU H H 7.11 0.02 1 846 93 92 LEU HA H 4.00 0.02 1 847 93 92 LEU HB2 H 1.72 0.02 2 848 93 92 LEU HB3 H 1.62 0.02 2 849 93 92 LEU HG H 1.56 0.02 1 850 93 92 LEU C C 177.0 0.3 1 851 93 92 LEU CA C 55.2 0.3 1 852 93 92 LEU CB C 39.1 0.3 1 853 93 92 LEU CD1 C 22.0 0.3 1 854 93 92 LEU CD2 C 21.1 0.3 1 855 93 92 LEU CG C 24.2 0.3 1 856 93 92 LEU N N 120.1 0.3 1 857 94 93 ILE H H 8.40 0.02 1 858 94 93 ILE HA H 3.54 0.02 1 859 94 93 ILE HB H 1.90 0.02 1 860 94 93 ILE HG12 H 1.04 0.02 2 861 94 93 ILE HG13 H 0.98 0.02 2 862 94 93 ILE CA C 62.4 0.3 1 863 94 93 ILE CB C 35.2 0.3 1 864 94 93 ILE CD1 C 10.6 0.3 1 865 94 93 ILE CG1 C 26.0 0.3 1 866 94 93 ILE CG2 C 15.2 0.3 1 867 94 93 ILE N N 120.3 0.3 1 868 95 94 HIS C C 174.3 0.3 1 869 96 95 GLU H H 8.14 0.02 1 870 96 95 GLU HA H 3.65 0.02 1 871 96 95 GLU HB2 H 1.98 0.02 2 872 96 95 GLU HB3 H 1.90 0.02 2 873 96 95 GLU HG2 H 2.36 0.02 2 874 96 95 GLU HG3 H 2.09 0.02 2 875 96 95 GLU C C 176.3 0.3 1 876 96 95 GLU CA C 56.2 0.3 1 877 96 95 GLU CB C 26.3 0.3 1 878 96 95 GLU CG C 33.6 0.3 1 879 96 95 GLU N N 118.1 0.3 1 880 97 96 GLN H H 8.06 0.02 1 881 97 96 GLN HA H 3.97 0.02 1 882 97 96 GLN HB2 H 2.15 0.02 2 883 97 96 GLN HB3 H 2.05 0.02 2 884 97 96 GLN HE21 H 6.74 0.02 1 885 97 96 GLN HE22 H 7.41 0.02 1 886 97 96 GLN HG2 H 2.42 0.02 2 887 97 96 GLN HG3 H 2.32 0.02 2 888 97 96 GLN C C 175.8 0.3 1 889 97 96 GLN CA C 55.4 0.3 1 890 97 96 GLN CB C 26.0 0.3 1 891 97 96 GLN CG C 31.4 0.3 1 892 97 96 GLN N N 118.7 0.3 1 893 98 97 GLU H H 7.98 0.02 1 894 98 97 GLU HA H 4.00 0.02 1 895 98 97 GLU HG2 H 2.32 0.02 2 896 98 97 GLU HG3 H 2.14 0.02 2 897 98 97 GLU C C 175.3 0.3 1 898 98 97 GLU CA C 54.7 0.3 1 899 98 97 GLU CB C 26.3 0.3 1 900 98 97 GLU CG C 32.9 0.3 1 901 98 97 GLU N N 118.9 0.3 1 902 99 98 GLN H H 7.74 0.02 1 903 99 98 GLN HA H 3.99 0.02 1 904 99 98 GLN HB2 H 2.06 0.02 2 905 99 98 GLN HB3 H 1.94 0.02 2 906 99 98 GLN HE21 H 7.30 0.02 1 907 99 98 GLN HE22 H 6.71 0.02 1 908 99 98 GLN HG2 H 2.03 0.02 2 909 99 98 GLN HG3 H 1.93 0.02 2 910 99 98 GLN C C 174.1 0.3 1 911 99 98 GLN CA C 53.8 0.3 1 912 99 98 GLN CB C 26.0 0.3 1 913 99 98 GLN CG C 30.9 0.3 1 914 99 98 GLN N N 117.8 0.3 1 915 100 99 GLN H H 7.79 0.02 1 916 100 99 GLN HA H 4.16 0.02 1 917 100 99 GLN HB2 H 2.33 0.02 2 918 100 99 GLN HB3 H 1.78 0.02 2 919 100 99 GLN HE21 H 7.44 0.02 1 920 100 99 GLN HE22 H 6.61 0.02 1 921 100 99 GLN C C 173.7 0.3 1 922 100 99 GLN CA C 53.6 0.3 1 923 100 99 GLN CB C 26.2 0.3 1 924 100 99 GLN CG C 31.0 0.3 1 925 100 99 GLN N N 118.8 0.3 1 926 101 100 SER H H 8.02 0.02 1 927 101 100 SER HA H 4.38 0.02 1 928 101 100 SER C C 175.4 0.3 1 929 101 100 SER CA C 55.9 0.3 1 930 101 100 SER CB C 61.2 0.3 1 931 101 100 SER N N 115.8 0.3 1 932 102 101 SER H H 8.14 0.02 1 933 102 101 SER HA H 4.45 0.02 1 934 102 101 SER C C 171.0 0.3 1 935 102 101 SER CA C 55.6 0.3 1 936 102 101 SER CB C 61.2 0.3 1 937 102 101 SER N N 117.6 0.3 1 938 103 102 SER H H 7.91 0.02 1 939 103 102 SER HA H 4.19 0.02 1 940 103 102 SER CA C 57.6 0.3 1 941 103 102 SER CB C 62.1 0.3 1 942 103 102 SER N N 123.0 0.3 1 stop_ save_