data_17262 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF CALCIUM BOUND S100A16 ; _BMRB_accession_number 17262 _BMRB_flat_file_name bmr17262.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" 436 "13C chemical shifts" 408 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-02-03 update BMRB 'update entry release' 2010-11-15 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17261 'APO 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 'Calcium bound S100A16' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1_1 $S100A16 entity_1_2 $S100A16 'CALCIUM ION_1' $CA 'CALCIUM ION_2' $CA 'CALCIUM ION_3' $CA 'CALCIUM ION_4' $CA 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 S100A16 _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 17261 entity 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_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:21:54 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . 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_Ca_II_S100A16 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100A16 0.8 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'Ca ions' 10 mM 'natural abundance' KCl 200 mM 'natural abundance' stop_ save_ save_15N_Ca_II_S100A16 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S100A16 0.8 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'Ca ions' 10 mM '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_Ca_II_S100A16 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $13C15N_Ca_II_S100A16 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $15N_Ca_II_S100A16 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C15N_Ca_II_S100A16 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C15N_Ca_II_S100A16 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C15N_Ca_II_S100A16 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C15N_Ca_II_S100A16 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $15N_Ca_II_S100A16 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C15N_Ca_II_S100A16 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_Ca_II_S100A16 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C15N_Ca_II_S100A16 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 'methyl carbon' ppm 69.4 external direct . . . 1.0 TMS H 1 'methyl protons' ppm 0 external indirect . . . 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_Ca_II_S100A16 $13C15N_Ca_II_S100A16 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1_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 4.05 0.02 1 2 2 1 SER C C 168.1 0.3 1 3 2 1 SER CA C 54.8 0.3 1 4 2 1 SER CB C 60.3 0.3 1 5 3 2 ASP H H 8.64 0.02 1 6 3 2 ASP HA H 4.56 0.02 1 7 3 2 ASP C C 172.7 0.3 1 8 3 2 ASP CA C 51.8 0.3 1 9 3 2 ASP CB C 38.7 0.3 1 10 3 2 ASP N N 121.7 0.3 1 11 4 3 CYS H H 8.03 0.02 1 12 4 3 CYS HA H 4.28 0.02 1 13 4 3 CYS HB2 H 2.68 0.02 2 14 4 3 CYS HB3 H 2.66 0.02 2 15 4 3 CYS C C 171.0 0.3 1 16 4 3 CYS CA C 55.1 0.3 1 17 4 3 CYS CB C 25.3 0.3 1 18 4 3 CYS N N 118.1 0.3 1 19 5 4 TYR H H 7.80 0.02 1 20 5 4 TYR HA H 4.56 0.02 1 21 5 4 TYR HB2 H 3.27 0.02 2 22 5 4 TYR HB3 H 2.60 0.02 2 23 5 4 TYR C C 174.5 0.3 1 24 5 4 TYR CA C 55.1 0.3 1 25 5 4 TYR CB C 36.8 0.3 1 26 5 4 TYR N N 120.8 0.3 1 27 6 5 THR H H 9.83 0.02 1 28 6 5 THR HA H 4.48 0.02 1 29 6 5 THR HB H 5.04 0.02 1 30 6 5 THR C C 172.4 0.3 1 31 6 5 THR CA C 58.9 0.3 1 32 6 5 THR CB C 68.9 0.3 1 33 6 5 THR CG2 C 19.0 0.3 1 34 6 5 THR N N 113.4 0.3 1 35 7 6 GLU H H 9.06 0.02 1 36 7 6 GLU HA H 3.97 0.02 1 37 7 6 GLU HG2 H 2.45 0.02 2 38 7 6 GLU HG3 H 2.39 0.02 2 39 7 6 GLU C C 176.9 0.3 1 40 7 6 GLU CA C 56.9 0.3 1 41 7 6 GLU CB C 26.4 0.3 1 42 7 6 GLU CG C 34.1 0.3 1 43 7 6 GLU N N 119.7 0.3 1 44 8 7 LEU H H 8.89 0.02 1 45 8 7 LEU HA H 4.07 0.02 1 46 8 7 LEU HB2 H 1.85 0.02 2 47 8 7 LEU HB3 H 1.64 0.02 2 48 8 7 LEU HG H 1.54 0.02 1 49 8 7 LEU C C 175.7 0.3 1 50 8 7 LEU CA C 55.6 0.3 1 51 8 7 LEU CB C 39.2 0.3 1 52 8 7 LEU CD1 C 23.4 0.3 1 53 8 7 LEU CD2 C 21.8 0.3 1 54 8 7 LEU CG C 24.5 0.3 1 55 8 7 LEU N N 121.1 0.3 1 56 9 8 GLU H H 8.02 0.02 1 57 9 8 GLU HA H 3.58 0.02 1 58 9 8 GLU HB2 H 2.60 0.02 2 59 9 8 GLU HB3 H 1.66 0.02 2 60 9 8 GLU HG2 H 3.22 0.02 2 61 9 8 GLU HG3 H 2.34 0.02 2 62 9 8 GLU C C 176.0 0.3 1 63 9 8 GLU CA C 57.4 0.3 1 64 9 8 GLU CB C 27.2 0.3 1 65 9 8 GLU CG C 36.9 0.3 1 66 9 8 GLU N N 118.3 0.3 1 67 10 9 LYS H H 8.71 0.02 1 68 10 9 LYS HA H 3.73 0.02 1 69 10 9 LYS HB2 H 1.92 0.02 2 70 10 9 LYS HB3 H 1.81 0.02 2 71 10 9 LYS HD2 H 1.66 0.02 2 72 10 9 LYS HD3 H 1.60 0.02 2 73 10 9 LYS C C 176.3 0.3 1 74 10 9 LYS CA C 58.0 0.3 1 75 10 9 LYS CB C 29.7 0.3 1 76 10 9 LYS CD C 27.2 0.3 1 77 10 9 LYS CE C 39.5 0.3 1 78 10 9 LYS CG C 24.1 0.3 1 79 10 9 LYS N N 116.3 0.3 1 80 11 10 ALA H H 7.94 0.02 1 81 11 10 ALA HA H 4.20 0.02 1 82 11 10 ALA HB H 1.71 0.02 1 83 11 10 ALA C C 176.7 0.3 1 84 11 10 ALA CA C 53.1 0.3 1 85 11 10 ALA CB C 15.9 0.3 1 86 11 10 ALA N N 122.7 0.3 1 87 12 11 VAL H H 8.20 0.02 1 88 12 11 VAL HA H 3.53 0.02 1 89 12 11 VAL HB H 2.20 0.02 1 90 12 11 VAL CA C 65.7 0.3 1 91 12 11 VAL CB C 28.9 0.3 1 92 12 11 VAL CG1 C 20.2 0.3 1 93 12 11 VAL CG2 C 20.4 0.3 1 94 12 11 VAL N N 118.6 0.3 1 95 13 12 ILE H H 8.19 0.02 1 96 13 12 ILE HA H 3.39 0.02 1 97 13 12 ILE HB H 1.84 0.02 1 98 13 12 ILE HG12 H 1.64 0.02 2 99 13 12 ILE HG13 H 0.67 0.02 2 100 13 12 ILE C C 175.1 0.3 1 101 13 12 ILE CA C 64.5 0.3 1 102 13 12 ILE CB C 34.9 0.3 1 103 13 12 ILE CD1 C 10.3 0.3 1 104 13 12 ILE CG1 C 27.2 0.3 1 105 13 12 ILE CG2 C 14.5 0.3 1 106 13 12 ILE N N 119.3 0.3 1 107 14 13 VAL H H 7.87 0.02 1 108 14 13 VAL HA H 3.66 0.02 1 109 14 13 VAL HB H 2.37 0.02 1 110 14 13 VAL C C 172.7 0.3 1 111 14 13 VAL CA C 65.0 0.3 1 112 14 13 VAL CB C 29.0 0.3 1 113 14 13 VAL CG1 C 20.3 0.3 1 114 14 13 VAL CG2 C 18.8 0.3 1 115 14 13 VAL N N 120.2 0.3 1 116 15 14 LEU H H 8.13 0.02 1 117 15 14 LEU HA H 4.10 0.02 1 118 15 14 LEU HB2 H 2.57 0.02 2 119 15 14 LEU HB3 H 1.92 0.02 2 120 15 14 LEU HG H 1.84 0.02 1 121 15 14 LEU C C 178.5 0.3 1 122 15 14 LEU CA C 57.5 0.3 1 123 15 14 LEU CB C 39.4 0.3 1 124 15 14 LEU CD1 C 23.2 0.3 1 125 15 14 LEU CD2 C 24.0 0.3 1 126 15 14 LEU CG C 27.7 0.3 1 127 15 14 LEU N N 121.7 0.3 1 128 16 15 VAL H H 9.04 0.02 1 129 16 15 VAL HA H 3.95 0.02 1 130 16 15 VAL HB H 2.45 0.02 1 131 16 15 VAL C C 175.1 0.3 1 132 16 15 VAL CA C 65.2 0.3 1 133 16 15 VAL CB C 29.8 0.3 1 134 16 15 VAL CG1 C 19.6 0.3 1 135 16 15 VAL CG2 C 20.8 0.3 1 136 16 15 VAL N N 123.4 0.3 1 137 17 16 GLU H H 9.54 0.02 1 138 17 16 GLU HA H 4.39 0.02 1 139 17 16 GLU HB2 H 2.28 0.02 2 140 17 16 GLU HB3 H 2.15 0.02 2 141 17 16 GLU HG2 H 2.42 0.02 2 142 17 16 GLU HG3 H 2.11 0.02 2 143 17 16 GLU C C 177.5 0.3 1 144 17 16 GLU CA C 56.2 0.3 1 145 17 16 GLU CB C 26.6 0.3 1 146 17 16 GLU CG C 34.3 0.3 1 147 17 16 GLU N N 119.3 0.3 1 148 18 17 ASN H H 8.62 0.02 1 149 18 17 ASN HA H 4.48 0.02 1 150 18 17 ASN HB2 H 2.92 0.02 2 151 18 17 ASN HB3 H 2.86 0.02 2 152 18 17 ASN HD21 H 8.02 0.02 1 153 18 17 ASN HD22 H 6.68 0.02 1 154 18 17 ASN C C 173.4 0.3 1 155 18 17 ASN CA C 55.3 0.3 1 156 18 17 ASN CB C 38.5 0.3 1 157 18 17 ASN N N 119.1 0.3 1 158 18 17 ASN ND2 N 113.1 0.3 1 159 19 18 PHE H H 7.42 0.02 1 160 19 18 PHE HA H 3.55 0.02 1 161 19 18 PHE HB2 H 2.11 0.02 2 162 19 18 PHE HB3 H 2.05 0.02 2 163 19 18 PHE C C 173.7 0.3 1 164 19 18 PHE CA C 59.6 0.3 1 165 19 18 PHE CB C 34.8 0.3 1 166 19 18 PHE N N 119.2 0.3 1 167 20 19 TYR H H 7.62 0.02 1 168 20 19 TYR HA H 3.51 0.02 1 169 20 19 TYR HB2 H 2.52 0.02 2 170 20 19 TYR HB3 H 2.31 0.02 2 171 20 19 TYR C C 175.3 0.3 1 172 20 19 TYR CA C 60.9 0.3 1 173 20 19 TYR CB C 35.8 0.3 1 174 20 19 TYR N N 115.2 0.3 1 175 21 20 LYS H H 8.05 0.02 1 176 21 20 LYS HA H 3.88 0.02 1 177 21 20 LYS HB2 H 1.82 0.02 2 178 21 20 LYS HB3 H 1.75 0.02 2 179 21 20 LYS HG2 H 1.13 0.02 2 180 21 20 LYS HG3 H 0.48 0.02 2 181 21 20 LYS C C 175.2 0.3 1 182 21 20 LYS CA C 56.5 0.3 1 183 21 20 LYS CB C 29.7 0.3 1 184 21 20 LYS CD C 27.2 0.3 1 185 21 20 LYS CE C 39.5 0.3 1 186 21 20 LYS CG C 22.1 0.3 1 187 21 20 LYS N N 120.7 0.3 1 188 22 21 TYR H H 7.20 0.02 1 189 22 21 TYR HA H 4.03 0.02 1 190 22 21 TYR HB2 H 2.26 0.02 2 191 22 21 TYR HB3 H 1.83 0.02 2 192 22 21 TYR CA C 58.8 0.3 1 193 22 21 TYR CB C 36.5 0.3 1 194 22 21 TYR N N 114.4 0.3 1 195 23 22 VAL HA H 3.78 0.02 1 196 23 22 VAL HB H 1.38 0.02 1 197 23 22 VAL C C 174.7 0.3 1 198 23 22 VAL CA C 62.0 0.3 1 199 23 22 VAL CB C 27.9 0.3 1 200 23 22 VAL CG1 C 19.7 0.3 1 201 23 22 VAL CG2 C 17.9 0.3 1 202 24 23 SER H H 8.21 0.02 1 203 24 23 SER HA H 4.47 0.02 1 204 24 23 SER C C 172.4 0.3 1 205 24 23 SER CA C 56.0 0.3 1 206 24 23 SER CB C 61.0 0.3 1 207 24 23 SER N N 120.9 0.3 1 208 25 24 LYS H H 7.51 0.02 1 209 25 24 LYS HA H 4.06 0.02 1 210 25 24 LYS HD2 H 1.45 0.02 2 211 25 24 LYS HD3 H 1.40 0.02 2 212 25 24 LYS HG2 H 1.17 0.02 2 213 25 24 LYS HG3 H 1.06 0.02 2 214 25 24 LYS C C 174.1 0.3 1 215 25 24 LYS CA C 54.5 0.3 1 216 25 24 LYS CB C 30.2 0.3 1 217 25 24 LYS CD C 26.6 0.3 1 218 25 24 LYS CE C 39.4 0.3 1 219 25 24 LYS CG C 22.0 0.3 1 220 25 24 LYS N N 121.2 0.3 1 221 26 25 TYR H H 7.96 0.02 1 222 26 25 TYR HA H 4.53 0.02 1 223 26 25 TYR HB2 H 3.12 0.02 2 224 26 25 TYR HB3 H 2.86 0.02 2 225 26 25 TYR C C 173.3 0.3 1 226 26 25 TYR CA C 55.5 0.3 1 227 26 25 TYR CB C 36.1 0.3 1 228 26 25 TYR N N 119.3 0.3 1 229 27 26 SER H H 7.92 0.02 1 230 27 26 SER HA H 4.34 0.02 1 231 27 26 SER C C 171.8 0.3 1 232 27 26 SER CA C 56.2 0.3 1 233 27 26 SER CB C 61.4 0.3 1 234 27 26 SER N N 116.0 0.3 1 235 28 27 LEU H H 8.17 0.02 1 236 28 27 LEU HA H 4.30 0.02 1 237 28 27 LEU HB2 H 1.64 0.02 2 238 28 27 LEU HB3 H 1.59 0.02 2 239 28 27 LEU HG H 1.60 0.02 1 240 28 27 LEU C C 174.8 0.3 1 241 28 27 LEU CA C 53.0 0.3 1 242 28 27 LEU CB C 39.5 0.3 1 243 28 27 LEU CD1 C 22.2 0.3 1 244 28 27 LEU CD2 C 20.9 0.3 1 245 28 27 LEU CG C 24.6 0.3 1 246 28 27 LEU N N 123.1 0.3 1 247 29 28 VAL H H 7.86 0.02 1 248 29 28 VAL HA H 4.03 0.02 1 249 29 28 VAL HB H 1.99 0.02 1 250 29 28 VAL C C 173.5 0.3 1 251 29 28 VAL CA C 60.0 0.3 1 252 29 28 VAL CB C 29.8 0.3 1 253 29 28 VAL CG1 C 18.3 0.3 1 254 29 28 VAL CG2 C 17.6 0.3 1 255 29 28 VAL N N 119.3 0.3 1 256 30 29 LYS H H 8.33 0.02 1 257 30 29 LYS HA H 4.13 0.02 1 258 30 29 LYS HB2 H 1.72 0.02 2 259 30 29 LYS HB3 H 1.79 0.02 2 260 30 29 LYS HG2 H 1.37 0.02 2 261 30 29 LYS HG3 H 1.33 0.02 2 262 30 29 LYS C C 173.7 0.3 1 263 30 29 LYS CA C 54.9 0.3 1 264 30 29 LYS CB C 29.7 0.3 1 265 30 29 LYS CD C 26.5 0.3 1 266 30 29 LYS CE C 39.6 0.3 1 267 30 29 LYS CG C 22.3 0.3 1 268 30 29 LYS N N 123.8 0.3 1 269 31 30 ASN H H 8.28 0.02 1 270 31 30 ASN HA H 4.58 0.02 1 271 31 30 ASN HB2 H 2.87 0.02 2 272 31 30 ASN HB3 H 2.85 0.02 2 273 31 30 ASN HD21 H 7.59 0.02 1 274 31 30 ASN HD22 H 6.91 0.02 1 275 31 30 ASN C C 174.3 0.3 1 276 31 30 ASN CA C 51.1 0.3 1 277 31 30 ASN CB C 36.0 0.3 1 278 31 30 ASN N N 116.7 0.3 1 279 31 30 ASN ND2 N 112.8 0.3 1 280 32 31 LYS H H 8.03 0.02 1 281 32 31 LYS HA H 3.81 0.02 1 282 32 31 LYS HG2 H 1.69 0.02 2 283 32 31 LYS HG3 H 1.64 0.02 2 284 32 31 LYS CA C 57.6 0.3 1 285 32 31 LYS CB C 26.7 0.3 1 286 32 31 LYS CD C 39.2 0.3 1 287 32 31 LYS CG C 23.9 0.3 1 288 32 31 LYS N N 119.9 0.3 1 289 33 32 ILE H H 8.72 0.02 1 290 33 32 ILE HA H 4.18 0.02 1 291 33 32 ILE HB H 1.83 0.02 1 292 33 32 ILE HG12 H 1.42 0.02 2 293 33 32 ILE HG13 H 1.37 0.02 2 294 33 32 ILE C C 173.8 0.3 1 295 33 32 ILE CA C 58.8 0.3 1 296 33 32 ILE CB C 36.1 0.3 1 297 33 32 ILE CD1 C 10.3 0.3 1 298 33 32 ILE CG1 C 24.7 0.3 1 299 33 32 ILE CG2 C 15.2 0.3 1 300 33 32 ILE N N 126.6 0.3 1 301 34 33 SER H H 8.38 0.02 1 302 34 33 SER HA H 4.43 0.02 1 303 34 33 SER CA C 56.1 0.3 1 304 34 33 SER CB C 61.3 0.3 1 305 34 33 SER N N 119.4 0.3 1 306 35 34 LYS HA H 4.19 0.02 1 307 35 34 LYS C C 174.6 0.3 1 308 36 35 SER H H 8.27 0.02 1 309 36 35 SER HA H 4.25 0.02 1 310 36 35 SER HB2 H 3.97 0.02 2 311 36 35 SER HB3 H 3.78 0.02 2 312 36 35 SER C C 173.9 0.3 1 313 36 35 SER CA C 57.0 0.3 1 314 36 35 SER CB C 60.7 0.3 1 315 36 35 SER N N 115.0 0.3 1 316 37 36 SER H H 8.45 0.02 1 317 37 36 SER HA H 4.38 0.02 1 318 37 36 SER HB2 H 3.87 0.02 2 319 37 36 SER HB3 H 3.80 0.02 2 320 37 36 SER C C 172.2 0.3 1 321 37 36 SER CA C 58.0 0.3 1 322 37 36 SER CB C 61.2 0.3 1 323 37 36 SER N N 119.5 0.3 1 324 38 37 PHE H H 8.43 0.02 1 325 38 37 PHE HA H 4.46 0.02 1 326 38 37 PHE C C 173.3 0.3 1 327 38 37 PHE CA C 52.1 0.3 1 328 38 37 PHE CB C 38.0 0.3 1 329 38 37 PHE N N 121.6 0.3 1 330 39 38 ARG H H 7.85 0.02 1 331 39 38 ARG HA H 4.28 0.02 1 332 39 38 ARG HE H 7.34 0.02 1 333 39 38 ARG CA C 54.9 0.3 1 334 39 38 ARG CB C 25.4 0.3 1 335 39 38 ARG N N 117.2 0.3 1 336 39 38 ARG NE N 124.8 0.3 1 337 40 39 GLU H H 7.73 0.02 1 338 40 39 GLU HA H 3.96 0.02 1 339 40 39 GLU HB2 H 2.15 0.02 2 340 40 39 GLU HB3 H 2.08 0.02 2 341 40 39 GLU HG2 H 2.36 0.02 2 342 40 39 GLU HG3 H 2.23 0.02 2 343 40 39 GLU C C 175.5 0.3 1 344 40 39 GLU CA C 56.5 0.3 1 345 40 39 GLU CB C 25.9 0.3 1 346 40 39 GLU CG C 33.7 0.3 1 347 40 39 GLU N N 120.7 0.3 1 348 41 40 MET H H 7.58 0.02 1 349 41 40 MET HA H 3.44 0.02 1 350 41 40 MET C C 175.4 0.3 1 351 41 40 MET CA C 56.4 0.3 1 352 41 40 MET CB C 29.1 0.3 1 353 41 40 MET CE C 14.5 0.3 1 354 41 40 MET CG C 29.1 0.3 1 355 41 40 MET N N 118.9 0.3 1 356 42 41 LEU H H 7.55 0.02 1 357 42 41 LEU HA H 3.65 0.02 1 358 42 41 LEU HB2 H 1.21 0.02 2 359 42 41 LEU HB3 H 1.75 0.02 2 360 42 41 LEU HG H 0.65 0.02 1 361 42 41 LEU C C 175.8 0.3 1 362 42 41 LEU CA C 56.2 0.3 1 363 42 41 LEU CB C 39.1 0.3 1 364 42 41 LEU CD1 C 21.0 0.3 1 365 42 41 LEU CD2 C 22.9 0.3 1 366 42 41 LEU CG C 23.5 0.3 1 367 42 41 LEU N N 117.9 0.3 1 368 43 42 GLN H H 7.41 0.02 1 369 43 42 GLN HA H 3.78 0.02 1 370 43 42 GLN HB2 H 2.06 0.02 2 371 43 42 GLN HB3 H 1.97 0.02 2 372 43 42 GLN HE21 H 7.35 0.02 1 373 43 42 GLN HE22 H 6.73 0.02 1 374 43 42 GLN HG2 H 2.35 0.02 2 375 43 42 GLN HG3 H 2.23 0.02 2 376 43 42 GLN C C 174.7 0.3 1 377 43 42 GLN CA C 55.5 0.3 1 378 43 42 GLN CB C 26.0 0.3 1 379 43 42 GLN CG C 31.2 0.3 1 380 43 42 GLN N N 115.0 0.3 1 381 43 42 GLN NE2 N 111.1 0.3 1 382 44 43 LYS H H 8.14 0.02 1 383 44 43 LYS HA H 4.14 0.02 1 384 44 43 LYS HB2 H 1.85 0.02 2 385 44 43 LYS HB3 H 1.80 0.02 2 386 44 43 LYS HD2 H 1.66 0.02 2 387 44 43 LYS HD3 H 1.62 0.02 2 388 44 43 LYS HG2 H 1.51 0.02 2 389 44 43 LYS HG3 H 1.36 0.02 2 390 44 43 LYS C C 176.0 0.3 1 391 44 43 LYS CA C 55.5 0.3 1 392 44 43 LYS CB C 30.8 0.3 1 393 44 43 LYS CD C 26.4 0.3 1 394 44 43 LYS CE C 39.7 0.3 1 395 44 43 LYS CG C 22.6 0.3 1 396 44 43 LYS N N 115.9 0.3 1 397 45 44 GLU H H 8.53 0.02 1 398 45 44 GLU HA H 5.05 0.02 1 399 45 44 GLU HB2 H 2.33 0.02 2 400 45 44 GLU HB3 H 2.02 0.02 2 401 45 44 GLU HG2 H 2.62 0.02 2 402 45 44 GLU HG3 H 2.45 0.02 2 403 45 44 GLU C C 175.1 0.3 1 404 45 44 GLU CA C 53.2 0.3 1 405 45 44 GLU CB C 28.1 0.3 1 406 45 44 GLU CG C 31.2 0.3 1 407 45 44 GLU N N 112.6 0.3 1 408 46 45 LEU H H 7.09 0.02 1 409 46 45 LEU HA H 5.07 0.02 1 410 46 45 LEU HB2 H 1.79 0.02 2 411 46 45 LEU HB3 H 1.58 0.02 2 412 46 45 LEU HG H 1.43 0.02 1 413 46 45 LEU C C 174.8 0.3 1 414 46 45 LEU CA C 51.4 0.3 1 415 46 45 LEU CB C 39.9 0.3 1 416 46 45 LEU CD1 C 23.8 0.3 1 417 46 45 LEU CD2 C 21.6 0.3 1 418 46 45 LEU CG C 24.1 0.3 1 419 46 45 LEU N N 117.5 0.3 1 420 47 46 ASN H H 7.20 0.02 1 421 47 46 ASN HA H 4.02 0.02 1 422 47 46 ASN HB2 H 2.67 0.02 2 423 47 46 ASN HB3 H 2.60 0.02 2 424 47 46 ASN HD21 H 7.29 0.02 1 425 47 46 ASN HD22 H 6.36 0.02 1 426 47 46 ASN C C 174.4 0.3 1 427 47 46 ASN CA C 54.5 0.3 1 428 47 46 ASN CB C 36.1 0.3 1 429 47 46 ASN N N 114.2 0.3 1 430 47 46 ASN ND2 N 111.6 0.3 1 431 48 47 HIS H H 9.50 0.02 1 432 48 47 HIS HA H 4.38 0.02 1 433 48 47 HIS HB2 H 3.36 0.02 2 434 48 47 HIS HB3 H 3.21 0.02 2 435 48 47 HIS C C 174.8 0.3 1 436 48 47 HIS CA C 56.8 0.3 1 437 48 47 HIS CB C 24.6 0.3 1 438 48 47 HIS N N 118.2 0.3 1 439 49 48 MET H H 8.24 0.02 1 440 49 48 MET HA H 4.14 0.02 1 441 49 48 MET C C 174.4 0.3 1 442 49 48 MET CA C 56.2 0.3 1 443 49 48 MET CB C 31.7 0.3 1 444 49 48 MET CE C 15.9 0.3 1 445 49 48 MET CG C 31.5 0.3 1 446 49 48 MET N N 119.1 0.3 1 447 50 49 LEU H H 7.80 0.02 1 448 50 49 LEU HA H 4.29 0.02 1 449 50 49 LEU HB2 H 1.56 0.02 2 450 50 49 LEU HB3 H 1.32 0.02 2 451 50 49 LEU HG H 0.68 0.02 1 452 50 49 LEU C C 173.7 0.3 1 453 50 49 LEU CA C 52.1 0.3 1 454 50 49 LEU CB C 38.7 0.3 1 455 50 49 LEU CD1 C 21.0 0.3 1 456 50 49 LEU CD2 C 23.6 0.3 1 457 50 49 LEU CG C 23.4 0.3 1 458 50 49 LEU N N 117.5 0.3 1 459 51 50 SER H H 7.49 0.02 1 460 51 50 SER HA H 4.19 0.02 1 461 51 50 SER HB2 H 3.94 0.02 2 462 51 50 SER HB3 H 3.88 0.02 2 463 51 50 SER C C 177.3 0.3 1 464 51 50 SER CA C 57.5 0.3 1 465 51 50 SER CB C 61.2 0.3 1 466 51 50 SER N N 114.3 0.3 1 467 52 51 ASP H H 8.14 0.02 1 468 52 51 ASP HA H 4.67 0.02 1 469 52 51 ASP CA C 51.8 0.3 1 470 52 51 ASP CB C 39.5 0.3 1 471 52 51 ASP N N 121.6 0.3 1 472 53 52 THR H H 8.26 0.02 1 473 53 52 THR HA H 3.90 0.02 1 474 53 52 THR HB H 4.12 0.02 1 475 53 52 THR C C 173.2 0.3 1 476 53 52 THR CA C 61.9 0.3 1 477 53 52 THR CB C 66.9 0.3 1 478 53 52 THR CG2 C 19.1 0.3 1 479 53 52 THR N N 116.9 0.3 1 480 54 53 GLY H H 8.30 0.02 1 481 54 53 GLY C C 173.4 0.3 1 482 54 53 GLY CA C 44.4 0.3 1 483 54 53 GLY N N 110.3 0.3 1 484 55 54 ASN H H 8.20 0.02 1 485 55 54 ASN HA H 4.67 0.02 1 486 55 54 ASN HB2 H 2.74 0.02 2 487 55 54 ASN HB3 H 2.69 0.02 2 488 55 54 ASN HD21 H 7.77 0.02 1 489 55 54 ASN HD22 H 6.96 0.02 1 490 55 54 ASN C C 174.4 0.3 1 491 55 54 ASN CA C 51.7 0.3 1 492 55 54 ASN CB C 35.7 0.3 1 493 55 54 ASN N N 120.7 0.3 1 494 55 54 ASN ND2 N 112.1 0.3 1 495 56 55 ARG H H 8.37 0.02 1 496 56 55 ARG HA H 3.86 0.02 1 497 56 55 ARG HB2 H 1.91 0.02 2 498 56 55 ARG HB3 H 1.85 0.02 2 499 56 55 ARG HD2 H 3.13 0.02 2 500 56 55 ARG HD3 H 3.09 0.02 2 501 56 55 ARG HE H 7.67 0.02 1 502 56 55 ARG C C 175.4 0.3 1 503 56 55 ARG CA C 57.3 0.3 1 504 56 55 ARG CB C 27.2 0.3 1 505 56 55 ARG CD C 40.8 0.3 1 506 56 55 ARG CG C 25.3 0.3 1 507 56 55 ARG N N 122.3 0.3 1 508 56 55 ARG NE N 124.9 0.3 1 509 57 56 LYS H H 8.22 0.02 1 510 57 56 LYS HA H 4.05 0.02 1 511 57 56 LYS C C 176.7 0.3 1 512 57 56 LYS CA C 56.7 0.3 1 513 57 56 LYS CB C 29.3 0.3 1 514 57 56 LYS CD C 26.4 0.3 1 515 57 56 LYS CE C 39.3 0.3 1 516 57 56 LYS CG C 22.1 0.3 1 517 57 56 LYS N N 119.2 0.3 1 518 58 57 ALA H H 7.79 0.02 1 519 58 57 ALA HA H 4.01 0.02 1 520 58 57 ALA HB H 1.38 0.02 1 521 58 57 ALA C C 174.4 0.3 1 522 58 57 ALA CA C 52.4 0.3 1 523 58 57 ALA CB C 15.2 0.3 1 524 58 57 ALA N N 122.2 0.3 1 525 59 58 ALA H H 7.96 0.02 1 526 59 58 ALA HA H 3.82 0.02 1 527 59 58 ALA HB H 1.35 0.02 1 528 59 58 ALA C C 176.0 0.3 1 529 59 58 ALA CA C 52.5 0.3 1 530 59 58 ALA CB C 15.8 0.3 1 531 59 58 ALA N N 120.9 0.3 1 532 60 59 ASP H H 7.97 0.02 1 533 60 59 ASP HA H 4.24 0.02 1 534 60 59 ASP HB2 H 2.72 0.02 2 535 60 59 ASP HB3 H 2.56 0.02 2 536 60 59 ASP C C 176.4 0.3 1 537 60 59 ASP CA C 55.1 0.3 1 538 60 59 ASP CB C 38.0 0.3 1 539 60 59 ASP N N 117.5 0.3 1 540 61 60 LYS H H 7.47 0.02 1 541 61 60 LYS HA H 3.96 0.02 1 542 61 60 LYS HG2 H 1.44 0.02 2 543 61 60 LYS HG3 H 1.34 0.02 2 544 61 60 LYS C C 176.2 0.3 1 545 61 60 LYS CA C 56.8 0.3 1 546 61 60 LYS CB C 29.4 0.3 1 547 61 60 LYS CD C 26.3 0.3 1 548 61 60 LYS CE C 39.4 0.3 1 549 61 60 LYS CG C 22.3 0.3 1 550 61 60 LYS N N 119.4 0.3 1 551 62 61 LEU H H 7.50 0.02 1 552 62 61 LEU HA H 3.90 0.02 1 553 62 61 LEU HB2 H 1.79 0.02 2 554 62 61 LEU HB3 H 1.26 0.02 2 555 62 61 LEU HG H 1.66 0.02 1 556 62 61 LEU C C 177.5 0.3 1 557 62 61 LEU CA C 55.6 0.3 1 558 62 61 LEU CB C 39.1 0.3 1 559 62 61 LEU CD1 C 20.9 0.3 1 560 62 61 LEU CD2 C 19.9 0.3 1 561 62 61 LEU CG C 24.1 0.3 1 562 62 61 LEU N N 119.1 0.3 1 563 63 62 ILE H H 7.96 0.02 1 564 63 62 ILE HA H 3.61 0.02 1 565 63 62 ILE HB H 2.03 0.02 1 566 63 62 ILE HG12 H 1.58 0.02 2 567 63 62 ILE HG13 H 1.23 0.02 2 568 63 62 ILE C C 175.6 0.3 1 569 63 62 ILE CA C 60.7 0.3 1 570 63 62 ILE CB C 34.1 0.3 1 571 63 62 ILE CD1 C 9.5 0.3 1 572 63 62 ILE CG1 C 26.0 0.3 1 573 63 62 ILE CG2 C 15.1 0.3 1 574 63 62 ILE N N 117.8 0.3 1 575 64 63 GLN H H 7.86 0.02 1 576 64 63 GLN HA H 3.96 0.02 1 577 64 63 GLN HB2 H 2.08 0.02 2 578 64 63 GLN HB3 H 1.96 0.02 2 579 64 63 GLN HE21 H 7.31 0.02 1 580 64 63 GLN HE22 H 6.74 0.02 1 581 64 63 GLN HG2 H 2.42 0.02 2 582 64 63 GLN HG3 H 2.36 0.02 2 583 64 63 GLN C C 174.7 0.3 1 584 64 63 GLN CA C 56.2 0.3 1 585 64 63 GLN CB C 25.8 0.3 1 586 64 63 GLN CG C 31.1 0.3 1 587 64 63 GLN N N 119.8 0.3 1 588 64 63 GLN NE2 N 113.1 0.3 1 589 65 64 ASN H H 7.32 0.02 1 590 65 64 ASN HA H 4.86 0.02 1 591 65 64 ASN HB2 H 2.91 0.02 2 592 65 64 ASN HB3 H 2.45 0.02 2 593 65 64 ASN HD21 H 7.56 0.02 1 594 65 64 ASN HD22 H 6.96 0.02 1 595 65 64 ASN C C 171.9 0.3 1 596 65 64 ASN CA C 49.6 0.3 1 597 65 64 ASN CB C 36.5 0.3 1 598 65 64 ASN N N 115.4 0.3 1 599 65 64 ASN ND2 N 113.1 0.3 1 600 66 65 LEU H H 6.98 0.02 1 601 66 65 LEU HA H 3.86 0.02 1 602 66 65 LEU HB2 H 1.70 0.02 2 603 66 65 LEU HB3 H 1.53 0.02 2 604 66 65 LEU HG H 0.52 0.02 1 605 66 65 LEU C C 175.6 0.3 1 606 66 65 LEU CA C 56.8 0.3 1 607 66 65 LEU CB C 40.4 0.3 1 608 66 65 LEU CD1 C 22.1 0.3 1 609 66 65 LEU CD2 C 23.2 0.3 1 610 66 65 LEU CG C 24.0 0.3 1 611 66 65 LEU N N 120.5 0.3 1 612 67 66 ASP H H 8.12 0.02 1 613 67 66 ASP HA H 4.60 0.02 1 614 67 66 ASP HB2 H 2.70 0.02 2 615 67 66 ASP HB3 H 2.09 0.02 2 616 67 66 ASP C C 174.8 0.3 1 617 67 66 ASP CA C 49.0 0.3 1 618 67 66 ASP CB C 35.5 0.3 1 619 67 66 ASP N N 114.4 0.3 1 620 68 67 ALA H H 7.52 0.02 1 621 68 67 ALA HA H 3.77 0.02 1 622 68 67 ALA HB H 1.42 0.02 1 623 68 67 ALA C C 175.4 0.3 1 624 68 67 ALA CA C 52.5 0.3 1 625 68 67 ALA CB C 16.5 0.3 1 626 68 67 ALA N N 129.5 0.3 1 627 69 68 ASN H H 7.69 0.02 1 628 69 68 ASN HA H 4.65 0.02 1 629 69 68 ASN HB2 H 3.21 0.02 2 630 69 68 ASN HB3 H 2.73 0.02 2 631 69 68 ASN HD21 H 7.91 0.02 1 632 69 68 ASN HD22 H 6.57 0.02 1 633 69 68 ASN C C 172.5 0.3 1 634 69 68 ASN CA C 48.3 0.3 1 635 69 68 ASN CB C 34.3 0.3 1 636 69 68 ASN N N 110.4 0.3 1 637 69 68 ASN ND2 N 112.5 0.3 1 638 70 69 HIS H H 7.65 0.02 1 639 70 69 HIS HA H 4.09 0.02 1 640 70 69 HIS HB2 H 3.32 0.02 2 641 70 69 HIS HB3 H 3.26 0.02 2 642 70 69 HIS C C 171.3 0.3 1 643 70 69 HIS CA C 54.3 0.3 1 644 70 69 HIS CB C 23.4 0.3 1 645 70 69 HIS N N 113.7 0.3 1 646 71 70 ASP H H 8.14 0.02 1 647 71 70 ASP HA H 4.68 0.02 1 648 71 70 ASP HB2 H 3.04 0.02 2 649 71 70 ASP HB3 H 2.33 0.02 2 650 71 70 ASP C C 175.3 0.3 1 651 71 70 ASP CA C 50.9 0.3 1 652 71 70 ASP CB C 38.5 0.3 1 653 71 70 ASP N N 117.2 0.3 1 654 72 71 GLY H H 10.23 0.02 1 655 72 71 GLY HA2 H 4.13 0.02 2 656 72 71 GLY HA3 H 3.53 0.02 2 657 72 71 GLY C C 170.6 0.3 1 658 72 71 GLY CA C 43.2 0.3 1 659 72 71 GLY N N 112.4 0.3 1 660 73 72 ARG H H 8.08 0.02 1 661 73 72 ARG HA H 4.71 0.02 1 662 73 72 ARG HB2 H 1.66 0.02 2 663 73 72 ARG HB3 H 1.61 0.02 2 664 73 72 ARG HD2 H 3.14 0.02 2 665 73 72 ARG HD3 H 3.07 0.02 2 666 73 72 ARG HE H 7.09 0.02 1 667 73 72 ARG C C 171.8 0.3 1 668 73 72 ARG CA C 51.1 0.3 1 669 73 72 ARG CB C 30.5 0.3 1 670 73 72 ARG CD C 41.0 0.3 1 671 73 72 ARG CG C 24.5 0.3 1 672 73 72 ARG N N 119.1 0.3 1 673 73 72 ARG NE N 125.0 0.3 1 674 74 73 ILE H H 9.04 0.02 1 675 74 73 ILE HA H 4.93 0.02 1 676 74 73 ILE HB H 2.01 0.02 1 677 74 73 ILE C C 172.8 0.3 1 678 74 73 ILE CA C 55.0 0.3 1 679 74 73 ILE CB C 32.9 0.3 1 680 74 73 ILE CD1 C 7.1 0.3 1 681 74 73 ILE CG1 C 23.6 0.3 1 682 74 73 ILE CG2 C 14.5 0.3 1 683 74 73 ILE N N 126.4 0.3 1 684 75 74 SER H H 8.90 0.02 1 685 75 74 SER HA H 4.72 0.02 1 686 75 74 SER HB2 H 4.34 0.02 2 687 75 74 SER HB3 H 3.88 0.02 2 688 75 74 SER C C 172.8 0.3 1 689 75 74 SER CA C 53.7 0.3 1 690 75 74 SER CB C 63.2 0.3 1 691 75 74 SER N N 122.6 0.3 1 692 76 75 PHE H H 9.17 0.02 1 693 76 75 PHE HA H 2.76 0.02 1 694 76 75 PHE HB2 H 2.70 0.02 2 695 76 75 PHE HB3 H 2.40 0.02 2 696 76 75 PHE C C 173.9 0.3 1 697 76 75 PHE CA C 60.2 0.3 1 698 76 75 PHE CB C 35.7 0.3 1 699 76 75 PHE N N 122.8 0.3 1 700 77 76 ASP H H 8.46 0.02 1 701 77 76 ASP HA H 4.17 0.02 1 702 77 76 ASP HB2 H 2.62 0.02 2 703 77 76 ASP HB3 H 2.50 0.02 2 704 77 76 ASP C C 176.1 0.3 1 705 77 76 ASP CA C 54.7 0.3 1 706 77 76 ASP CB C 37.7 0.3 1 707 77 76 ASP N N 115.6 0.3 1 708 78 77 GLU H H 7.47 0.02 1 709 78 77 GLU HA H 3.94 0.02 1 710 78 77 GLU HG2 H 2.42 0.02 2 711 78 77 GLU HG3 H 2.37 0.02 2 712 78 77 GLU C C 176.7 0.3 1 713 78 77 GLU CA C 56.1 0.3 1 714 78 77 GLU CB C 26.3 0.3 1 715 78 77 GLU CG C 33.8 0.3 1 716 78 77 GLU N N 121.9 0.3 1 717 79 78 TYR H H 7.86 0.02 1 718 79 78 TYR HA H 3.86 0.02 1 719 79 78 TYR HB2 H 2.82 0.02 2 720 79 78 TYR HB3 H 2.85 0.02 2 721 79 78 TYR C C 172.5 0.3 1 722 79 78 TYR CA C 57.7 0.3 1 723 79 78 TYR CB C 35.9 0.3 1 724 79 78 TYR N N 122.2 0.3 1 725 80 79 TRP H H 9.22 0.02 1 726 80 79 TRP HA H 3.54 0.02 1 727 80 79 TRP HB2 H 3.09 0.02 2 728 80 79 TRP HB3 H 2.68 0.02 2 729 80 79 TRP C C 177.7 0.3 1 730 80 79 TRP CA C 58.7 0.3 1 731 80 79 TRP CB C 26.4 0.3 1 732 80 79 TRP N N 123.0 0.3 1 733 81 80 THR H H 8.23 0.02 1 734 81 80 THR HA H 3.88 0.02 1 735 81 80 THR HB H 4.22 0.02 1 736 81 80 THR C C 172.5 0.3 1 737 81 80 THR CA C 64.5 0.3 1 738 81 80 THR CB C 66.4 0.3 1 739 81 80 THR CG2 C 19.0 0.3 1 740 81 80 THR N N 117.5 0.3 1 741 82 81 LEU H H 8.36 0.02 1 742 82 81 LEU HA H 3.92 0.02 1 743 82 81 LEU HB2 H 1.54 0.02 2 744 82 81 LEU HB3 H 1.42 0.02 2 745 82 81 LEU HG H 1.67 0.02 1 746 82 81 LEU C C 174.8 0.3 1 747 82 81 LEU CA C 55.8 0.3 1 748 82 81 LEU CB C 38.1 0.3 1 749 82 81 LEU CD1 C 20.7 0.3 1 750 82 81 LEU CD2 C 22.4 0.3 1 751 82 81 LEU CG C 24.3 0.3 1 752 82 81 LEU N N 122.3 0.3 1 753 83 82 ILE H H 7.65 0.02 1 754 83 82 ILE HA H 3.21 0.02 1 755 83 82 ILE HB H 1.49 0.02 1 756 83 82 ILE HG12 H 0.93 0.02 2 757 83 82 ILE HG13 H 0.70 0.02 2 758 83 82 ILE C C 177.2 0.3 1 759 83 82 ILE CA C 60.2 0.3 1 760 83 82 ILE CB C 32.2 0.3 1 761 83 82 ILE CD1 C 5.6 0.3 1 762 83 82 ILE CG1 C 23.4 0.3 1 763 83 82 ILE CG2 C 14.9 0.3 1 764 83 82 ILE N N 115.6 0.3 1 765 84 83 GLY H H 8.12 0.02 1 766 84 83 GLY HA2 H 2.69 0.02 2 767 84 83 GLY HA3 H 1.77 0.02 2 768 84 83 GLY C C 173.5 0.3 1 769 84 83 GLY CA C 43.6 0.3 1 770 84 83 GLY N N 110.2 0.3 1 771 85 84 GLY H H 8.10 0.02 1 772 85 84 GLY HA2 H 3.74 0.02 2 773 85 84 GLY HA3 H 3.52 0.02 2 774 85 84 GLY C C 173.0 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 3.63 0.02 1 779 86 85 ILE HB H 1.57 0.02 1 780 86 85 ILE HG12 H 0.88 0.02 2 781 86 85 ILE HG13 H 1.56 0.02 2 782 86 85 ILE C C 173.8 0.3 1 783 86 85 ILE CA C 60.7 0.3 1 784 86 85 ILE CB C 36.2 0.3 1 785 86 85 ILE CD1 C 11.5 0.3 1 786 86 85 ILE CG1 C 25.6 0.3 1 787 86 85 ILE CG2 C 14.0 0.3 1 788 86 85 ILE N N 119.5 0.3 1 789 87 86 THR H H 7.38 0.02 1 790 87 86 THR HA H 3.33 0.02 1 791 87 86 THR HB H 3.08 0.02 1 792 87 86 THR C C 173.0 0.3 1 793 87 86 THR CA C 63.7 0.3 1 794 87 86 THR CB C 66.2 0.3 1 795 87 86 THR CG2 C 19.6 0.3 1 796 87 86 THR N N 113.8 0.3 1 797 88 87 GLY H H 7.94 0.02 1 798 88 87 GLY HA2 H 3.97 0.02 2 799 88 87 GLY HA3 H 3.02 0.02 2 800 88 87 GLY CA C 46.2 0.3 1 801 88 87 GLY N N 107.3 0.3 1 802 89 88 PRO HA H 4.27 0.02 1 803 89 88 PRO HB2 H 2.34 0.02 2 804 89 88 PRO HB3 H 1.64 0.02 2 805 89 88 PRO HD2 H 3.29 0.02 2 806 89 88 PRO HD3 H 3.22 0.02 2 807 89 88 PRO HG2 H 1.94 0.02 2 808 89 88 PRO HG3 H 1.76 0.02 2 809 89 88 PRO C C 175.0 0.3 1 810 89 88 PRO CA C 62.5 0.3 1 811 89 88 PRO CB C 30.4 0.3 1 812 89 88 PRO CD C 49.3 0.3 1 813 89 88 PRO CG C 25.3 0.3 1 814 90 89 ILE H H 7.09 0.02 1 815 90 89 ILE HA H 4.55 0.02 1 816 90 89 ILE HB H 2.18 0.02 1 817 90 89 ILE HG12 H 1.33 0.02 2 818 90 89 ILE HG13 H 1.23 0.02 2 819 90 89 ILE C C 173.2 0.3 1 820 90 89 ILE CA C 58.2 0.3 1 821 90 89 ILE CB C 36.5 0.3 1 822 90 89 ILE CD1 C 11.5 0.3 1 823 90 89 ILE CG1 C 23.5 0.3 1 824 90 89 ILE CG2 C 15.2 0.3 1 825 90 89 ILE N N 107.7 0.3 1 826 91 90 ALA H H 7.52 0.02 1 827 91 90 ALA HA H 3.63 0.02 1 828 91 90 ALA HB H 0.79 0.02 1 829 91 90 ALA C C 175.6 0.3 1 830 91 90 ALA CA C 53.7 0.3 1 831 91 90 ALA CB C 14.6 0.3 1 832 91 90 ALA N N 127.3 0.3 1 833 92 91 LYS H H 8.26 0.02 1 834 92 91 LYS HA H 3.96 0.02 1 835 92 91 LYS HB2 H 1.79 0.02 2 836 92 91 LYS HB3 H 1.73 0.02 2 837 92 91 LYS HG2 H 1.38 0.02 2 838 92 91 LYS HG3 H 1.32 0.02 2 839 92 91 LYS C C 175.6 0.3 1 840 92 91 LYS CA C 56.8 0.3 1 841 92 91 LYS CB C 29.4 0.3 1 842 92 91 LYS CD C 26.6 0.3 1 843 92 91 LYS CE C 39.8 0.3 1 844 92 91 LYS CG C 22.1 0.3 1 845 92 91 LYS N N 116.5 0.3 1 846 93 92 LEU H H 7.19 0.02 1 847 93 92 LEU HA H 4.04 0.02 1 848 93 92 LEU HB2 H 1.74 0.02 2 849 93 92 LEU HB3 H 1.65 0.02 2 850 93 92 LEU HG H 1.58 0.02 1 851 93 92 LEU C C 177.1 0.3 1 852 93 92 LEU CA C 55.6 0.3 1 853 93 92 LEU CB C 39.2 0.3 1 854 93 92 LEU CD1 C 22.2 0.3 1 855 93 92 LEU CD2 C 21.5 0.3 1 856 93 92 LEU CG C 24.5 0.3 1 857 93 92 LEU N N 120.4 0.3 1 858 94 93 ILE H H 8.49 0.02 1 859 94 93 ILE HA H 3.57 0.02 1 860 94 93 ILE HB H 1.99 0.02 1 861 94 93 ILE HG12 H 1.64 0.02 2 862 94 93 ILE HG13 H 1.05 0.02 2 863 94 93 ILE C C 173.5 0.3 1 864 94 93 ILE CA C 62.0 0.3 1 865 94 93 ILE CB C 35.1 0.3 1 866 94 93 ILE CD1 C 10.7 0.3 1 867 94 93 ILE CG1 C 25.9 0.3 1 868 94 93 ILE CG2 C 15.1 0.3 1 869 94 93 ILE N N 120.0 0.3 1 870 95 94 HIS H H 8.17 0.02 1 871 95 94 HIS HA H 4.46 0.02 1 872 95 94 HIS HB2 H 2.89 0.02 2 873 95 94 HIS HB3 H 2.85 0.02 2 874 95 94 HIS C C 174.4 0.3 1 875 95 94 HIS CA C 55.7 0.3 1 876 95 94 HIS CB C 26.3 0.3 1 877 95 94 HIS N N 116.1 0.3 1 878 96 95 GLU H H 8.27 0.02 1 879 96 95 GLU HA H 3.68 0.02 1 880 96 95 GLU HB2 H 2.03 0.02 2 881 96 95 GLU HB3 H 1.92 0.02 2 882 96 95 GLU HG2 H 2.38 0.02 2 883 96 95 GLU HG3 H 2.12 0.02 2 884 96 95 GLU C C 176.4 0.3 1 885 96 95 GLU CA C 56.3 0.3 1 886 96 95 GLU CB C 26.6 0.3 1 887 96 95 GLU CG C 33.8 0.3 1 888 96 95 GLU N N 118.3 0.3 1 889 97 96 GLN H H 8.07 0.02 1 890 97 96 GLN HA H 4.01 0.02 1 891 97 96 GLN HB2 H 2.17 0.02 2 892 97 96 GLN HB3 H 2.09 0.02 2 893 97 96 GLN HE21 H 7.49 0.02 1 894 97 96 GLN HE22 H 6.71 0.02 1 895 97 96 GLN HG2 H 2.45 0.02 2 896 97 96 GLN HG3 H 2.34 0.02 2 897 97 96 GLN C C 175.8 0.3 1 898 97 96 GLN CA C 55.7 0.3 1 899 97 96 GLN CB C 26.0 0.3 1 900 97 96 GLN CG C 31.6 0.3 1 901 97 96 GLN N N 118.8 0.3 1 902 97 96 GLN NE2 N 110.6 0.3 1 903 98 97 GLU H H 8.04 0.02 1 904 98 97 GLU HA H 4.03 0.02 1 905 98 97 GLU HB2 H 2.08 0.02 2 906 98 97 GLU HB3 H 1.97 0.02 2 907 98 97 GLU C C 175.4 0.3 1 908 98 97 GLU CA C 55.1 0.3 1 909 98 97 GLU CB C 26.0 0.3 1 910 98 97 GLU CG C 31.6 0.3 1 911 98 97 GLU N N 119.2 0.3 1 912 99 98 GLN H H 7.79 0.02 1 913 99 98 GLN HA H 4.00 0.02 1 914 99 98 GLN HB2 H 1.83 0.02 2 915 99 98 GLN HB3 H 1.80 0.02 2 916 99 98 GLN HE21 H 7.45 0.02 1 917 99 98 GLN HE22 H 6.77 0.02 1 918 99 98 GLN HG2 H 2.04 0.02 2 919 99 98 GLN HG3 H 1.94 0.02 2 920 99 98 GLN C C 174.2 0.3 1 921 99 98 GLN CA C 54.4 0.3 1 922 99 98 GLN CB C 26.5 0.3 1 923 99 98 GLN CG C 31.0 0.3 1 924 99 98 GLN N N 118.0 0.3 1 925 99 98 GLN NE2 N 111.9 0.3 1 926 100 99 GLN H H 7.80 0.02 1 927 100 99 GLN HA H 4.18 0.02 1 928 100 99 GLN HB2 H 2.08 0.02 2 929 100 99 GLN HB3 H 1.96 0.02 2 930 100 99 GLN HE21 H 7.45 0.02 1 931 100 99 GLN HE22 H 6.81 0.02 1 932 100 99 GLN HG2 H 2.42 0.02 2 933 100 99 GLN HG3 H 2.35 0.02 2 934 100 99 GLN C C 173.7 0.3 1 935 100 99 GLN CA C 53.7 0.3 1 936 100 99 GLN CB C 26.5 0.3 1 937 100 99 GLN CG C 31.1 0.3 1 938 100 99 GLN N N 118.8 0.3 1 939 100 99 GLN NE2 N 111.8 0.3 1 940 101 100 SER H H 8.05 0.02 1 941 101 100 SER HA H 4.41 0.02 1 942 101 100 SER C C 171.9 0.3 1 943 101 100 SER CA C 56.2 0.3 1 944 101 100 SER CB C 61.3 0.3 1 945 101 100 SER N N 115.7 0.3 1 946 102 101 SER H H 8.19 0.02 1 947 102 101 SER HA H 4.47 0.02 1 948 102 101 SER C C 171.0 0.3 1 949 102 101 SER CA C 55.9 0.3 1 950 102 101 SER CB C 61.3 0.3 1 951 102 101 SER N N 117.8 0.3 1 952 103 102 SER H H 7.95 0.02 1 953 103 102 SER HA H 4.22 0.02 1 954 103 102 SER CA C 57.5 0.3 1 955 103 102 SER CB C 62.5 0.3 1 956 103 102 SER N N 122.9 0.3 1 stop_ save_