data_17196 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the putative copper-ion-binding protein from Bacillus anthracis str. Ames ; _BMRB_accession_number 17196 _BMRB_flat_file_name bmr17196.str _Entry_type original _Submission_date 2010-09-16 _Accession_date 2010-09-16 _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 Zhang Yongbo . . 2 Winsor James . . 3 Dubrovska Ievgeniia . . 4 Anderson Wayne . . 5 Radhakrishnan Ishwar . . 6 CSGID CSGID . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 375 "13C chemical shifts" 290 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-01 original author . stop_ _Original_release_date 2012-08-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'To be published' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Yongbo . . 2 Winsor James . . 3 Dubrovska Ievgeniia . . 4 Anderson Wayne . . 5 Radhakrishnan Ishwar . . 6 CSGID CSGID . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cu-binding protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cu-binding protein' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Cu-binding protein' _Molecular_mass 7583.525 _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; SNAMEQLTLQVEGMSCGHCV NAIESSVKELNGVEQVKVQL AEGTVEVTIDSSVVTLKDIV AVIEDQGYDVQ ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ASN 3 ALA 4 MET 5 GLU 6 GLN 7 LEU 8 THR 9 LEU 10 GLN 11 VAL 12 GLU 13 GLY 14 MET 15 SER 16 CYS 17 GLY 18 HIS 19 CYS 20 VAL 21 ASN 22 ALA 23 ILE 24 GLU 25 SER 26 SER 27 VAL 28 LYS 29 GLU 30 LEU 31 ASN 32 GLY 33 VAL 34 GLU 35 GLN 36 VAL 37 LYS 38 VAL 39 GLN 40 LEU 41 ALA 42 GLU 43 GLY 44 THR 45 VAL 46 GLU 47 VAL 48 THR 49 ILE 50 ASP 51 SER 52 SER 53 VAL 54 VAL 55 THR 56 LEU 57 LYS 58 ASP 59 ILE 60 VAL 61 ALA 62 VAL 63 ILE 64 GLU 65 ASP 66 GLN 67 GLY 68 TYR 69 ASP 70 VAL 71 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2L3M "Solution Structure Of The Putative Copper-Ion-Binding Protein From Bacillus Anthracis Str. Ames" 100.00 71 100.00 100.00 3.40e-40 DBJ BAL19353 "copper-ion-binding protein [Bacillus cereus NC7401]" 95.77 68 98.53 98.53 2.69e-37 DBJ BAR75482 "copper chaperone CopZ [Bacillus anthracis]" 95.77 68 100.00 100.00 8.04e-38 DBJ BAR82899 "COP associated protein [Bacillus thuringiensis serovar tolworthi]" 95.77 68 98.53 98.53 2.69e-37 DBJ GAE99237 "copper(I) chaperone copz [Bacillus anthracis CZC5]" 95.77 68 100.00 100.00 8.04e-38 DBJ GAO60688 "copper-ion-binding protein [Bacillus anthracis]" 95.77 68 100.00 100.00 8.04e-38 EMBL CCW06190 "copper-ion-binding protein [Bacillus sp. GeD10]" 95.77 68 98.53 98.53 2.69e-37 EMBL CDN37228 "unnamed protein product [Bacillus thuringiensis DB27]" 95.77 68 97.06 97.06 3.00e-36 EMBL CGF80291 "lead%2C cadmium%2C zinc and mercury transporting ATPase [Streptococcus pneumoniae]" 95.77 68 98.53 98.53 2.69e-37 EMBL CGG45637 "lead%2C cadmium%2C zinc and mercury transporting ATPase [Streptococcus pneumoniae]" 95.77 68 98.53 98.53 2.69e-37 EMBL CIZ75704 "lead%2C cadmium%2C zinc and mercury transporting ATPase [Streptococcus pneumoniae]" 95.77 68 98.53 98.53 2.69e-37 GB AAP10657 "COP associated protein [Bacillus cereus ATCC 14579]" 95.77 68 98.53 98.53 2.69e-37 GB AAP27596 "copper-ion-binding protein [Bacillus anthracis str. Ames]" 95.77 68 100.00 100.00 8.04e-38 GB AAS42664 "copper-ion-binding protein [Bacillus cereus ATCC 10987]" 95.77 68 98.53 98.53 5.27e-37 GB AAT32973 "copper-ion-binding protein [Bacillus anthracis str. 'Ames Ancestor']" 95.77 68 100.00 100.00 8.04e-38 GB AAT55880 "copper-ion-binding protein [Bacillus anthracis str. Sterne]" 95.77 68 100.00 100.00 8.04e-38 REF NP_833456 "COP associated protein [Bacillus cereus ATCC 14579]" 95.77 68 98.53 98.53 2.69e-37 REF NP_846110 "copper chaperone CopZ [Bacillus anthracis str. Ames]" 95.77 68 100.00 100.00 8.04e-38 REF WP_000436970 "copper chaperone CopZ [Bacillus thuringiensis]" 95.77 68 97.06 98.53 5.88e-36 REF WP_000436971 "copper chaperone CopZ [Bacillus thuringiensis]" 95.77 68 98.53 98.53 6.27e-37 REF WP_000436972 "copper chaperone CopZ [Bacillus thuringiensis]" 95.77 68 97.06 98.53 5.88e-37 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity Anthrax 1392 Bacteria . Bacillus anthracis 'Bacillus anthracis' 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 $entity 'recombinant technology' . Escherichia coli . pMCSG7 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 _Isotopic_labeling $entity 1.1 mM '[U-13C; U-15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' beta-mercaptoethanol 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'Protease Inhibitors' trace na 'natural abundance' 'sodium azide' 1 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 _Isotopic_labeling $entity 0.9 mM '[U-13C; U-15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' beta-mercaptoethanol 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'Protease Inhibitors' trace na 'natural abundance' 'sodium azide' 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 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' 0.12 . M pH 6.9 . pH pressure 1 . atm temperature 288 . 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_ _Software_label $NMRPipe stop_ loop_ _Experiment_label '3D HCCH-TOCSY' '3D 1H-13C NOESY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Cu-binding protein' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 SER HA H 4.539 0.002 . 2 1 1 SER HB2 H 3.885 0.005 . 3 1 1 SER HB3 H 3.844 0.000 . 4 1 1 SER CA C 58.086 0.027 . 5 1 1 SER CB C 64.030 0.036 . 6 2 2 ASN HA H 4.706 0.002 . 7 2 2 ASN HB2 H 2.834 0.012 . 8 2 2 ASN HB3 H 2.750 0.002 . 9 2 2 ASN HD21 H 7.777 0.000 . 10 2 2 ASN HD22 H 6.921 0.000 . 11 2 2 ASN C C 174.688 0.000 . 12 2 2 ASN CA C 53.195 0.044 . 13 2 2 ASN CB C 38.897 0.067 . 14 2 2 ASN ND2 N 113.507 0.002 . 15 3 3 ALA H H 8.434 0.001 1 16 3 3 ALA HA H 4.407 0.003 . 17 3 3 ALA HB H 1.362 0.003 . 18 3 3 ALA C C 177.341 0.000 . 19 3 3 ALA CA C 52.067 0.033 . 20 3 3 ALA CB C 19.108 0.014 . 21 3 3 ALA N N 124.667 0.008 . 22 4 4 MET H H 8.148 0.001 1 23 4 4 MET HA H 5.189 0.009 . 24 4 4 MET HB2 H 1.964 0.011 . 25 4 4 MET HB3 H 1.797 0.004 . 26 4 4 MET HE H 1.914 0.001 . 27 4 4 MET HG2 H 2.643 0.002 . 28 4 4 MET HG3 H 2.456 0.003 . 29 4 4 MET C C 176.763 0.000 . 30 4 4 MET CA C 54.359 0.027 . 31 4 4 MET CB C 32.263 0.138 . 32 4 4 MET CE C 16.919 0.015 . 33 4 4 MET CG C 32.249 0.178 . 34 4 4 MET N N 119.923 0.014 . 35 5 5 GLU H H 9.158 0.001 1 36 5 5 GLU HA H 4.630 0.003 . 37 5 5 GLU HB2 H 1.990 0.003 . 38 5 5 GLU HB3 H 1.830 0.002 . 39 5 5 GLU HG2 H 2.189 0.008 . 40 5 5 GLU HG3 H 1.989 0.001 . 41 5 5 GLU C C 174.041 0.000 . 42 5 5 GLU CA C 55.254 0.120 . 43 5 5 GLU CB C 33.450 0.035 . 44 5 5 GLU CG C 36.346 0.039 . 45 5 5 GLU N N 123.184 0.005 . 46 6 6 GLN H H 8.618 0.002 1 47 6 6 GLN HA H 5.184 0.003 . 48 6 6 GLN HB2 H 1.987 0.006 . 49 6 6 GLN HB3 H 1.887 0.007 . 50 6 6 GLN HE21 H 7.321 0.002 . 51 6 6 GLN HE22 H 6.694 0.003 . 52 6 6 GLN HG2 H 2.205 0.012 . 53 6 6 GLN HG3 H 1.996 0.002 . 54 6 6 GLN C C 175.333 0.000 . 55 6 6 GLN CA C 54.634 0.009 . 56 6 6 GLN CB C 30.543 0.040 . 57 6 6 GLN CG C 34.123 0.022 . 58 6 6 GLN N N 122.353 0.017 . 59 6 6 GLN NE2 N 112.229 0.002 . 60 7 7 LEU H H 9.256 0.002 1 61 7 7 LEU HA H 4.850 0.007 . 62 7 7 LEU HB2 H 1.600 0.011 . 63 7 7 LEU HB3 H 1.400 0.004 . 64 7 7 LEU HD1 H 0.794 0.003 . 65 7 7 LEU HD2 H 0.867 0.001 . 66 7 7 LEU HG H 0.788 0.000 . 67 7 7 LEU C C 176.113 0.000 . 68 7 7 LEU CA C 53.503 0.147 . 69 7 7 LEU CB C 45.012 0.062 . 70 7 7 LEU CD1 C 26.064 0.000 . 71 7 7 LEU CD2 C 23.902 0.042 . 72 7 7 LEU CG C 27.157 0.008 . 73 7 7 LEU N N 126.260 0.011 . 74 8 8 THR H H 8.801 0.001 1 75 8 8 THR HA H 4.852 0.010 . 76 8 8 THR HB H 3.868 0.005 . 77 8 8 THR HG2 H 1.080 0.002 . 78 8 8 THR C C 173.229 0.000 . 79 8 8 THR CA C 62.303 0.019 . 80 8 8 THR CB C 70.019 0.004 . 81 8 8 THR CG2 C 21.688 0.054 . 82 8 8 THR N N 118.550 0.008 . 83 9 9 LEU H H 9.291 0.001 1 84 9 9 LEU HA H 4.859 0.003 . 85 9 9 LEU HB2 H 1.565 0.010 . 86 9 9 LEU HB3 H 1.249 0.007 . 87 9 9 LEU HD1 H 0.632 0.001 . 88 9 9 LEU HD2 H 0.703 0.002 . 89 9 9 LEU HG H 0.633 0.001 . 90 9 9 LEU C C 175.334 0.000 . 91 9 9 LEU CA C 53.300 0.104 . 92 9 9 LEU CB C 43.679 0.092 . 93 9 9 LEU CD1 C 25.836 0.034 . 94 9 9 LEU CD2 C 25.019 0.024 . 95 9 9 LEU CG C 27.865 0.053 . 96 9 9 LEU N N 127.442 0.009 . 97 10 10 GLN H H 9.031 0.003 1 98 10 10 GLN HA H 4.707 0.005 . 99 10 10 GLN HB2 H 2.121 0.000 . 100 10 10 GLN HB3 H 1.946 0.003 . 101 10 10 GLN HE21 H 7.676 0.000 . 102 10 10 GLN HE22 H 6.772 0.000 . 103 10 10 GLN HG2 H 2.272 0.007 . 104 10 10 GLN HG3 H 2.273 0.000 . 105 10 10 GLN C C 174.707 0.000 . 106 10 10 GLN CA C 55.289 0.055 . 107 10 10 GLN CB C 29.495 0.191 . 108 10 10 GLN CG C 33.848 0.016 . 109 10 10 GLN N N 123.660 0.007 . 110 10 10 GLN NE2 N 112.540 0.002 . 111 11 11 VAL H H 8.522 0.001 1 112 11 11 VAL HA H 4.763 0.003 . 113 11 11 VAL HB H 1.792 0.044 . 114 11 11 VAL HG1 H 0.644 0.003 . 115 11 11 VAL HG2 H 0.709 0.002 . 116 11 11 VAL C C 174.975 0.000 . 117 11 11 VAL CA C 61.021 0.160 . 118 11 11 VAL CB C 34.737 0.094 . 119 11 11 VAL CG1 C 22.534 0.022 . 120 11 11 VAL CG2 C 21.924 0.083 . 121 11 11 VAL N N 126.367 0.010 . 122 12 12 GLU H H 9.280 0.001 1 123 12 12 GLU HA H 4.626 0.000 . 124 12 12 GLU HB2 H 2.152 0.000 . 125 12 12 GLU HB3 H 1.965 0.005 . 126 12 12 GLU HG2 H 2.276 0.000 . 127 12 12 GLU C C 176.391 0.000 . 128 12 12 GLU CA C 55.435 0.014 . 129 12 12 GLU CB C 32.296 0.116 . 130 12 12 GLU CG C 36.541 0.000 . 131 12 12 GLU N N 128.257 0.011 . 132 13 13 GLY H H 8.566 0.001 1 133 13 13 GLY HA2 H 3.741 0.000 . 134 13 13 GLY HA3 H 4.606 0.000 . 135 13 13 GLY C C 175.575 0.000 . 136 13 13 GLY CA C 45.115 0.013 . 137 13 13 GLY N N 109.042 0.010 . 138 14 14 MET H H 8.887 0.002 1 139 14 14 MET HA H 5.043 0.035 . 140 14 14 MET HB2 H 2.311 0.000 . 141 14 14 MET HB3 H 1.435 0.005 . 142 14 14 MET HE H 1.767 0.009 . 143 14 14 MET HG2 H 2.055 0.000 . 144 14 14 MET HG3 H 2.051 0.000 . 145 14 14 MET CA C 56.268 0.000 . 146 14 14 MET CB C 34.143 0.038 . 147 14 14 MET CE C 15.844 0.144 . 148 14 14 MET N N 121.193 0.023 . 149 15 15 SER HA H 4.710 0.000 . 150 15 15 SER HB2 H 3.927 0.000 . 151 15 15 SER HB3 H 3.772 0.000 . 152 15 15 SER C C 174.168 0.000 . 153 15 15 SER CA C 59.358 0.000 . 154 15 15 SER CB C 66.330 0.000 . 155 16 16 CYS H H 8.631 0.002 1 156 16 16 CYS HA H 4.321 0.000 . 157 16 16 CYS HB2 H 1.946 0.000 . 158 16 16 CYS HB3 H 1.867 0.000 . 159 16 16 CYS CA C 57.486 0.000 . 160 16 16 CYS CB C 31.063 0.000 . 161 16 16 CYS N N 120.499 0.023 . 162 17 17 GLY H H 8.526 0.002 1 163 17 17 GLY HA2 H 3.867 0.004 . 164 17 17 GLY HA3 H 4.345 0.003 . 165 17 17 GLY CA C 45.724 0.025 . 166 17 17 GLY N N 113.230 0.019 . 167 18 18 HIS HA H 4.645 0.072 . 168 18 18 HIS HB2 H 3.287 0.023 . 169 18 18 HIS HB3 H 3.106 0.003 . 170 18 18 HIS HE1 H 7.646 0.000 . 171 18 18 HIS C C 177.950 0.000 . 172 18 18 HIS CA C 59.961 0.026 . 173 18 18 HIS CB C 29.956 0.222 . 174 18 18 HIS CE1 C 139.656 0.000 . 175 19 19 CYS H H 7.843 0.003 1 176 19 19 CYS HA H 4.104 0.000 . 177 19 19 CYS HB2 H 3.284 0.000 . 178 19 19 CYS HB3 H 2.769 0.000 . 179 19 19 CYS C C 177.447 0.000 . 180 19 19 CYS CA C 62.772 0.002 . 181 19 19 CYS CB C 28.767 0.012 . 182 19 19 CYS N N 123.432 0.019 . 183 20 20 VAL H H 7.015 0.001 1 184 20 20 VAL HA H 3.532 0.004 . 185 20 20 VAL HB H 2.133 0.054 . 186 20 20 VAL HG1 H 1.078 0.002 . 187 20 20 VAL HG2 H 0.929 0.000 . 188 20 20 VAL C C 177.404 0.000 . 189 20 20 VAL CA C 66.358 0.067 . 190 20 20 VAL CB C 31.594 0.026 . 191 20 20 VAL CG1 C 22.716 0.094 . 192 20 20 VAL CG2 C 20.677 0.000 . 193 20 20 VAL N N 116.655 0.016 . 194 21 21 ASN H H 7.834 0.001 1 195 21 21 ASN HA H 4.483 0.028 . 196 21 21 ASN HB2 H 2.799 0.001 . 197 21 21 ASN HB3 H 2.777 0.000 . 198 21 21 ASN HD21 H 7.810 0.000 . 199 21 21 ASN HD22 H 6.931 0.000 . 200 21 21 ASN C C 178.008 0.000 . 201 21 21 ASN CA C 56.127 0.094 . 202 21 21 ASN CB C 38.526 0.134 . 203 21 21 ASN N N 115.213 0.008 . 204 21 21 ASN ND2 N 113.021 0.001 . 205 22 22 ALA H H 8.530 0.002 1 206 22 22 ALA HA H 4.238 0.077 . 207 22 22 ALA HB H 1.588 0.001 . 208 22 22 ALA C C 170.883 0.000 . 209 22 22 ALA CA C 55.075 0.371 . 210 22 22 ALA CB C 18.277 0.062 . 211 22 22 ALA N N 123.906 0.008 . 212 23 23 ILE H H 8.265 0.001 1 213 23 23 ILE HA H 3.442 0.022 . 214 23 23 ILE HB H 1.726 0.030 . 215 23 23 ILE HD1 H 0.151 0.003 . 216 23 23 ILE HG12 H 1.600 0.002 . 217 23 23 ILE HG13 H 1.597 0.000 . 218 23 23 ILE HG2 H 0.568 0.007 . 219 23 23 ILE C C 176.899 0.000 . 220 23 23 ILE CA C 65.775 0.140 . 221 23 23 ILE CB C 38.113 0.076 . 222 23 23 ILE CD1 C 13.198 0.043 . 223 23 23 ILE CG1 C 30.338 0.000 . 224 23 23 ILE CG2 C 17.059 0.233 . 225 23 23 ILE N N 119.109 0.007 . 226 24 24 GLU H H 8.597 0.001 1 227 24 24 GLU HA H 3.579 0.024 . 228 24 24 GLU HB2 H 2.079 0.018 . 229 24 24 GLU HB3 H 1.958 0.032 . 230 24 24 GLU HG2 H 2.409 0.000 . 231 24 24 GLU C C 178.781 0.000 . 232 24 24 GLU CA C 60.669 0.155 . 233 24 24 GLU CB C 29.386 0.221 . 234 24 24 GLU CG C 38.318 0.000 . 235 24 24 GLU N N 116.991 0.011 . 236 25 25 SER H H 8.209 0.001 1 237 25 25 SER HA H 4.051 0.007 . 238 25 25 SER HB2 H 3.919 0.006 . 239 25 25 SER HB3 H 3.857 0.000 . 240 25 25 SER C C 176.796 0.000 . 241 25 25 SER CA C 61.684 0.081 . 242 25 25 SER CB C 62.867 0.135 . 243 25 25 SER N N 110.755 0.008 . 244 26 26 SER H H 7.527 0.002 1 245 26 26 SER HA H 4.154 0.004 . 246 26 26 SER HB2 H 3.899 0.006 . 247 26 26 SER HB3 H 3.703 0.012 . 248 26 26 SER C C 177.014 0.000 . 249 26 26 SER CA C 61.581 0.064 . 250 26 26 SER CB C 62.522 0.036 . 251 26 26 SER N N 116.322 0.011 . 252 27 27 VAL H H 8.174 0.001 1 253 27 27 VAL HA H 3.711 0.014 . 254 27 27 VAL HB H 2.047 0.016 . 255 27 27 VAL HG1 H 0.905 0.000 . 256 27 27 VAL HG2 H 0.864 0.001 . 257 27 27 VAL C C 176.901 0.000 . 258 27 27 VAL CA C 65.990 0.184 . 259 27 27 VAL CB C 31.689 0.084 . 260 27 27 VAL CG1 C 24.603 0.000 . 261 27 27 VAL CG2 C 23.840 0.067 . 262 27 27 VAL N N 122.582 0.007 . 263 28 28 LYS H H 7.696 0.001 1 264 28 28 LYS HA H 3.782 0.019 . 265 28 28 LYS HB2 H 1.851 0.012 . 266 28 28 LYS HB3 H 1.847 0.000 . 267 28 28 LYS HD2 H 1.652 0.000 . 268 28 28 LYS HE2 H 2.951 0.000 . 269 28 28 LYS HG2 H 1.467 0.000 . 270 28 28 LYS C C 176.455 0.000 . 271 28 28 LYS CA C 58.046 0.009 . 272 28 28 LYS CB C 32.035 0.035 . 273 28 28 LYS CD C 29.163 0.174 . 274 28 28 LYS CE C 41.987 0.095 . 275 28 28 LYS CG C 25.550 0.009 . 276 28 28 LYS N N 116.426 0.008 . 277 29 29 GLU H H 6.872 0.001 1 278 29 29 GLU HA H 4.054 0.001 . 279 29 29 GLU HB2 H 2.044 0.003 . 280 29 29 GLU HB3 H 1.977 0.000 . 281 29 29 GLU HG2 H 2.436 0.001 . 282 29 29 GLU HG3 H 2.345 0.005 . 283 29 29 GLU C C 177.471 0.000 . 284 29 29 GLU CA C 56.989 0.065 . 285 29 29 GLU CB C 29.951 0.028 . 286 29 29 GLU CG C 36.273 0.013 . 287 29 29 GLU N N 114.130 0.006 . 288 30 30 LEU H H 7.447 0.001 1 289 30 30 LEU HA H 4.176 0.003 . 290 30 30 LEU HB2 H 1.981 0.008 . 291 30 30 LEU HB3 H 1.327 0.005 . 292 30 30 LEU HD1 H 0.881 0.006 . 293 30 30 LEU HD2 H 0.863 0.000 . 294 30 30 LEU HG H 1.884 0.003 . 295 30 30 LEU C C 177.106 0.000 . 296 30 30 LEU CA C 54.867 0.037 . 297 30 30 LEU CB C 41.568 0.033 . 298 30 30 LEU CD1 C 26.045 0.000 . 299 30 30 LEU CD2 C 23.225 0.000 . 300 30 30 LEU CG C 26.855 0.032 . 301 30 30 LEU N N 120.619 0.009 . 302 31 31 ASN H H 8.602 0.001 1 303 31 31 ASN HA H 4.440 0.003 . 304 31 31 ASN HB2 H 2.755 0.006 . 305 31 31 ASN HB3 H 2.652 0.008 . 306 31 31 ASN C C 175.533 0.000 . 307 31 31 ASN CA C 54.296 0.050 . 308 31 31 ASN CB C 37.888 0.056 . 309 31 31 ASN N N 123.210 0.009 . 310 32 32 GLY H H 8.559 0.002 1 311 32 32 GLY HA2 H 3.670 0.006 . 312 32 32 GLY HA3 H 4.227 0.003 . 313 32 32 GLY C C 173.891 0.000 . 314 32 32 GLY CA C 45.380 0.032 . 315 32 32 GLY N N 111.258 0.009 . 316 33 33 VAL H H 7.520 0.002 1 317 33 33 VAL HA H 4.072 0.003 . 318 33 33 VAL HB H 2.274 0.007 . 319 33 33 VAL HG1 H 0.835 0.001 . 320 33 33 VAL HG2 H 0.653 0.001 . 321 33 33 VAL C C 175.482 0.000 . 322 33 33 VAL CA C 62.952 0.018 . 323 33 33 VAL CB C 31.326 0.104 . 324 33 33 VAL CG1 C 22.470 0.194 . 325 33 33 VAL CG2 C 22.351 0.111 . 326 33 33 VAL N N 119.879 0.012 . 327 34 34 GLU H H 8.783 0.002 1 328 34 34 GLU HA H 4.406 0.006 . 329 34 34 GLU HB2 H 1.891 0.018 . 330 34 34 GLU HB3 H 1.652 0.017 . 331 34 34 GLU HG2 H 2.198 0.003 . 332 34 34 GLU HG3 H 2.090 0.003 . 333 34 34 GLU C C 176.366 0.000 . 334 34 34 GLU CA C 56.656 0.104 . 335 34 34 GLU CB C 31.503 0.038 . 336 34 34 GLU CG C 35.765 0.030 . 337 34 34 GLU N N 128.839 0.012 . 338 35 35 GLN H H 7.511 0.001 1 339 35 35 GLN HA H 4.624 0.003 . 340 35 35 GLN HB2 H 2.267 0.002 . 341 35 35 GLN HB3 H 1.954 0.000 . 342 35 35 GLN HG2 H 2.267 0.002 . 343 35 35 GLN HG3 H 1.958 0.008 . 344 35 35 GLN C C 173.095 0.000 . 345 35 35 GLN CA C 54.939 0.017 . 346 35 35 GLN CB C 32.421 0.091 . 347 35 35 GLN CG C 33.613 0.079 . 348 35 35 GLN N N 115.319 0.015 . 349 36 36 VAL H H 8.665 0.001 1 350 36 36 VAL HA H 4.939 0.006 . 351 36 36 VAL HB H 1.887 0.003 . 352 36 36 VAL HG1 H 0.788 0.001 . 353 36 36 VAL HG2 H 0.839 0.000 . 354 36 36 VAL C C 172.596 0.000 . 355 36 36 VAL CA C 60.281 0.125 . 356 36 36 VAL CB C 34.480 0.192 . 357 36 36 VAL CG1 C 22.612 0.197 . 358 36 36 VAL CG2 C 20.710 0.163 . 359 36 36 VAL N N 122.245 0.006 . 360 37 37 LYS H H 8.989 0.001 1 361 37 37 LYS HA H 4.703 0.006 . 362 37 37 LYS HB2 H 1.749 0.007 . 363 37 37 LYS HB3 H 1.617 0.010 . 364 37 37 LYS HD2 H 1.632 0.001 . 365 37 37 LYS HD3 H 1.633 0.001 . 366 37 37 LYS HE2 H 2.878 0.000 . 367 37 37 LYS HE3 H 2.864 0.003 . 368 37 37 LYS HG2 H 1.237 0.008 . 369 37 37 LYS HG3 H 1.227 0.005 . 370 37 37 LYS C C 175.328 0.000 . 371 37 37 LYS CA C 54.589 0.074 . 372 37 37 LYS CB C 35.868 0.074 . 373 37 37 LYS CD C 28.846 0.229 . 374 37 37 LYS CE C 41.899 0.074 . 375 37 37 LYS CG C 24.664 0.165 . 376 37 37 LYS N N 127.086 0.032 . 377 38 38 VAL H H 9.830 0.002 1 378 38 38 VAL HA H 4.307 0.010 . 379 38 38 VAL HB H 2.054 0.010 . 380 38 38 VAL HG1 H 0.966 0.000 . 381 38 38 VAL HG2 H 0.832 0.006 . 382 38 38 VAL C C 175.419 0.000 . 383 38 38 VAL CA C 62.304 0.043 . 384 38 38 VAL CB C 32.304 0.033 . 385 38 38 VAL CG1 C 22.890 0.000 . 386 38 38 VAL CG2 C 22.127 0.186 . 387 38 38 VAL N N 129.024 0.014 . 388 39 39 GLN H H 8.890 0.002 1 389 39 39 GLN HA H 4.759 0.015 . 390 39 39 GLN HB2 H 2.335 0.005 . 391 39 39 GLN HB3 H 2.026 0.010 . 392 39 39 GLN HE21 H 7.286 0.000 . 393 39 39 GLN HE22 H 6.478 0.000 . 394 39 39 GLN HG2 H 2.177 0.000 . 395 39 39 GLN HG3 H 2.069 0.005 . 396 39 39 GLN C C 175.692 0.000 . 397 39 39 GLN CA C 53.773 0.109 . 398 39 39 GLN CB C 27.095 0.047 . 399 39 39 GLN CG C 32.481 0.039 . 400 39 39 GLN N N 128.756 0.023 . 401 39 39 GLN NE2 N 110.317 0.001 . 402 40 40 LEU H H 8.606 0.001 1 403 40 40 LEU HA H 3.809 0.011 . 404 40 40 LEU HB2 H 1.596 0.011 . 405 40 40 LEU HB3 H 1.446 0.000 . 406 40 40 LEU HD1 H 0.822 0.000 . 407 40 40 LEU HD2 H 0.784 0.000 . 408 40 40 LEU HG H 1.580 0.000 . 409 40 40 LEU C C 179.178 0.000 . 410 40 40 LEU CA C 58.653 0.030 . 411 40 40 LEU CB C 42.094 0.026 . 412 40 40 LEU CD1 C 24.815 0.000 . 413 40 40 LEU CD2 C 24.416 0.059 . 414 40 40 LEU CG C 26.958 0.000 . 415 40 40 LEU N N 125.354 0.009 . 416 41 41 ALA H H 8.690 0.003 1 417 41 41 ALA HA H 4.052 0.011 . 418 41 41 ALA HB H 1.390 0.006 . 419 41 41 ALA C C 179.342 0.000 . 420 41 41 ALA CA C 54.845 0.033 . 421 41 41 ALA CB C 17.819 0.023 . 422 41 41 ALA N N 119.692 0.022 . 423 42 42 GLU H H 7.557 0.001 1 424 42 42 GLU HA H 4.245 0.012 . 425 42 42 GLU HB2 H 2.086 0.000 . 426 42 42 GLU HB3 H 1.906 0.004 . 427 42 42 GLU HG2 H 2.167 0.003 . 428 42 42 GLU HG3 H 2.252 0.002 . 429 42 42 GLU C C 176.886 0.000 . 430 42 42 GLU CA C 56.607 0.178 . 431 42 42 GLU CB C 30.365 0.052 . 432 42 42 GLU CG C 36.772 0.066 . 433 42 42 GLU N N 114.199 0.008 . 434 43 43 GLY H H 7.938 0.001 1 435 43 43 GLY HA2 H 3.660 0.017 . 436 43 43 GLY HA3 H 4.054 0.003 . 437 43 43 GLY C C 173.429 0.000 . 438 43 43 GLY CA C 46.414 0.013 . 439 43 43 GLY N N 108.861 0.012 . 440 44 44 THR H H 7.594 0.002 1 441 44 44 THR HA H 5.489 0.004 . 442 44 44 THR HB H 3.962 0.006 . 443 44 44 THR HG2 H 0.929 0.002 . 444 44 44 THR C C 173.734 0.000 . 445 44 44 THR CA C 58.666 0.045 . 446 44 44 THR CB C 72.789 0.156 . 447 44 44 THR CG2 C 21.992 0.150 . 448 44 44 THR N N 107.114 0.008 . 449 45 45 VAL H H 8.971 0.001 1 450 45 45 VAL HA H 4.457 0.005 . 451 45 45 VAL HB H 1.725 0.003 . 452 45 45 VAL HG1 H 0.745 0.001 . 453 45 45 VAL HG2 H 0.597 0.002 . 454 45 45 VAL C C 173.989 0.000 . 455 45 45 VAL CA C 61.264 0.056 . 456 45 45 VAL CB C 34.802 0.115 . 457 45 45 VAL CG1 C 23.109 0.000 . 458 45 45 VAL CG2 C 21.027 0.115 . 459 45 45 VAL N N 119.620 0.009 . 460 46 46 GLU H H 9.029 0.001 1 461 46 46 GLU HA H 5.255 0.005 . 462 46 46 GLU HB2 H 1.978 0.007 . 463 46 46 GLU HB3 H 1.897 0.007 . 464 46 46 GLU HG2 H 2.188 0.006 . 465 46 46 GLU HG3 H 2.112 0.007 . 466 46 46 GLU C C 176.552 0.000 . 467 46 46 GLU CA C 54.325 0.035 . 468 46 46 GLU CB C 31.758 0.020 . 469 46 46 GLU CG C 36.263 0.054 . 470 46 46 GLU N N 127.675 0.024 . 471 47 47 VAL H H 9.159 0.001 1 472 47 47 VAL HA H 5.051 0.008 . 473 47 47 VAL HB H 1.887 0.003 . 474 47 47 VAL HG1 H 0.888 0.002 . 475 47 47 VAL HG2 H 0.803 0.001 . 476 47 47 VAL C C 174.284 0.000 . 477 47 47 VAL CA C 59.513 0.044 . 478 47 47 VAL CB C 35.195 0.097 . 479 47 47 VAL CG1 C 23.282 0.092 . 480 47 47 VAL CG2 C 21.151 0.127 . 481 47 47 VAL N N 122.200 0.005 . 482 48 48 THR H H 8.711 0.001 1 483 48 48 THR HA H 5.227 0.005 . 484 48 48 THR HB H 3.882 0.003 . 485 48 48 THR HG2 H 1.105 0.005 . 486 48 48 THR C C 174.763 0.000 . 487 48 48 THR CA C 61.947 0.060 . 488 48 48 THR CB C 69.613 0.096 . 489 48 48 THR CG2 C 21.762 0.142 . 490 48 48 THR N N 123.238 0.007 . 491 49 49 ILE H H 9.248 0.001 1 492 49 49 ILE HA H 5.307 0.002 . 493 49 49 ILE HB H 1.559 0.001 . 494 49 49 ILE HD1 H 0.660 0.002 . 495 49 49 ILE HG12 H 0.863 0.005 . 496 49 49 ILE HG13 H 1.436 0.000 . 497 49 49 ILE HG2 H 0.727 0.002 . 498 49 49 ILE C C 173.610 0.000 . 499 49 49 ILE CA C 58.609 0.058 . 500 49 49 ILE CB C 41.835 0.046 . 501 49 49 ILE CD1 C 13.342 0.061 . 502 49 49 ILE CG1 C 25.550 0.000 . 503 49 49 ILE CG2 C 19.745 0.071 . 504 49 49 ILE N N 119.556 0.006 . 505 50 50 ASP H H 8.526 0.001 1 506 50 50 ASP HA H 5.022 0.005 . 507 50 50 ASP HB2 H 2.949 0.004 . 508 50 50 ASP HB3 H 2.464 0.005 . 509 50 50 ASP C C 177.604 0.000 . 510 50 50 ASP CA C 52.724 0.083 . 511 50 50 ASP CB C 40.465 0.045 . 512 50 50 ASP N N 119.625 0.010 . 513 51 51 SER H H 8.791 0.001 1 514 51 51 SER HA H 4.938 0.009 . 515 51 51 SER HB2 H 4.198 0.002 . 516 51 51 SER HB3 H 3.807 0.002 . 517 51 51 SER C C 175.105 0.000 . 518 51 51 SER CA C 59.975 0.112 . 519 51 51 SER CB C 63.338 0.035 . 520 51 51 SER N N 121.440 0.006 . 521 52 52 SER H H 8.771 0.001 1 522 52 52 SER HA H 4.468 0.002 . 523 52 52 SER HB2 H 3.992 0.001 . 524 52 52 SER HB3 H 3.845 0.006 . 525 52 52 SER C C 174.716 0.000 . 526 52 52 SER CA C 59.947 0.025 . 527 52 52 SER CB C 63.812 0.011 . 528 52 52 SER N N 117.612 0.005 . 529 53 53 VAL H H 7.798 0.002 1 530 53 53 VAL HA H 4.152 0.007 . 531 53 53 VAL HB H 1.998 0.006 . 532 53 53 VAL HG1 H 0.817 0.001 . 533 53 53 VAL HG2 H 0.813 0.000 . 534 53 53 VAL C C 174.260 0.000 . 535 53 53 VAL CA C 62.991 0.011 . 536 53 53 VAL CB C 35.059 0.036 . 537 53 53 VAL CG1 C 21.356 0.176 . 538 53 53 VAL CG2 C 21.296 0.000 . 539 53 53 VAL N N 120.045 0.004 . 540 54 54 VAL H H 8.012 0.001 1 541 54 54 VAL HA H 4.638 0.004 . 542 54 54 VAL HB H 2.362 0.008 . 543 54 54 VAL HG1 H 1.161 0.002 . 544 54 54 VAL HG2 H 0.731 0.002 . 545 54 54 VAL C C 171.452 0.000 . 546 54 54 VAL CA C 59.515 0.026 . 547 54 54 VAL CB C 35.362 0.052 . 548 54 54 VAL CG1 C 23.171 0.033 . 549 54 54 VAL CG2 C 20.359 0.069 . 550 54 54 VAL N N 122.028 0.006 . 551 55 55 THR H H 8.075 0.001 1 552 55 55 THR HA H 4.820 0.003 . 553 55 55 THR HB H 4.425 0.003 . 554 55 55 THR HG2 H 1.182 0.002 . 555 55 55 THR C C 175.503 0.000 . 556 55 55 THR CA C 59.134 0.047 . 557 55 55 THR CB C 72.833 0.101 . 558 55 55 THR CG2 C 21.634 0.076 . 559 55 55 THR N N 112.506 0.018 . 560 56 56 LEU H H 8.793 0.002 1 561 56 56 LEU HA H 3.873 0.002 . 562 56 56 LEU HB2 H 1.755 0.008 . 563 56 56 LEU HB3 H 1.610 0.005 . 564 56 56 LEU HD1 H 0.874 0.002 . 565 56 56 LEU HD2 H 0.877 0.000 . 566 56 56 LEU HG H 0.874 0.001 . 567 56 56 LEU C C 178.237 0.000 . 568 56 56 LEU CA C 58.476 0.000 . 569 56 56 LEU CB C 41.473 0.041 . 570 56 56 LEU CD1 C 25.644 0.093 . 571 56 56 LEU CD2 C 24.456 0.000 . 572 56 56 LEU CG C 27.101 0.074 . 573 56 56 LEU N N 121.804 0.020 . 574 57 57 LYS H H 8.104 0.001 1 575 57 57 LYS HA H 3.850 0.004 . 576 57 57 LYS HB2 H 1.794 0.006 . 577 57 57 LYS HB3 H 1.731 0.003 . 578 57 57 LYS HD2 H 1.636 0.000 . 579 57 57 LYS HD3 H 1.597 0.000 . 580 57 57 LYS HE2 H 2.950 0.002 . 581 57 57 LYS HE3 H 2.964 0.000 . 582 57 57 LYS HG2 H 1.431 0.009 . 583 57 57 LYS HG3 H 1.395 0.000 . 584 57 57 LYS C C 178.790 0.000 . 585 57 57 LYS CA C 59.589 0.047 . 586 57 57 LYS CB C 31.945 0.019 . 587 57 57 LYS CD C 28.780 0.163 . 588 57 57 LYS CE C 41.872 0.126 . 589 57 57 LYS CG C 24.867 0.205 . 590 57 57 LYS N N 116.650 0.009 . 591 58 58 ASP H H 7.579 0.002 1 592 58 58 ASP HA H 4.361 0.003 . 593 58 58 ASP HB2 H 3.017 0.005 . 594 58 58 ASP HB3 H 2.600 0.003 . 595 58 58 ASP C C 178.277 0.000 . 596 58 58 ASP CA C 57.235 0.035 . 597 58 58 ASP CB C 41.106 0.027 . 598 58 58 ASP N N 119.328 0.016 . 599 59 59 ILE H H 7.357 0.001 1 600 59 59 ILE HA H 3.508 0.008 . 601 59 59 ILE HB H 2.008 0.002 . 602 59 59 ILE HD1 H 0.686 0.000 . 603 59 59 ILE HG12 H 1.512 0.000 . 604 59 59 ILE HG13 H 1.125 0.000 . 605 59 59 ILE HG2 H 0.756 0.003 . 606 59 59 ILE C C 177.262 0.000 . 607 59 59 ILE CA C 64.172 0.152 . 608 59 59 ILE CB C 37.848 0.128 . 609 59 59 ILE CD1 C 14.001 0.039 . 610 59 59 ILE CG1 C 28.923 0.000 . 611 59 59 ILE CG2 C 18.139 0.109 . 612 59 59 ILE N N 120.346 0.009 . 613 60 60 VAL H H 8.536 0.002 1 614 60 60 VAL HA H 3.254 0.002 . 615 60 60 VAL HB H 2.006 0.005 . 616 60 60 VAL HG1 H 0.968 0.002 . 617 60 60 VAL HG2 H 0.835 0.012 . 618 60 60 VAL C C 177.295 0.000 . 619 60 60 VAL CA C 67.326 0.029 . 620 60 60 VAL CB C 31.881 0.027 . 621 60 60 VAL CG1 C 23.644 0.000 . 622 60 60 VAL CG2 C 21.069 0.129 . 623 60 60 VAL N N 119.134 0.011 . 624 61 61 ALA H H 7.706 0.001 1 625 61 61 ALA HA H 4.198 0.006 . 626 61 61 ALA HB H 1.491 0.001 . 627 61 61 ALA C C 180.032 0.000 . 628 61 61 ALA CA C 55.184 0.082 . 629 61 61 ALA CB C 18.090 0.014 . 630 61 61 ALA N N 118.855 0.016 . 631 62 62 VAL H H 7.185 0.001 1 632 62 62 VAL HA H 3.868 0.003 . 633 62 62 VAL HB H 2.203 0.007 . 634 62 62 VAL HG1 H 1.153 0.002 . 635 62 62 VAL HG2 H 0.902 0.002 . 636 62 62 VAL C C 178.680 0.000 . 637 62 62 VAL CA C 65.715 0.081 . 638 62 62 VAL CB C 31.795 0.036 . 639 62 62 VAL CG1 C 23.549 0.051 . 640 62 62 VAL CG2 C 22.139 0.117 . 641 62 62 VAL N N 116.056 0.007 . 642 63 63 ILE H H 7.633 0.001 1 643 63 63 ILE HA H 3.531 0.033 . 644 63 63 ILE HB H 1.807 0.014 . 645 63 63 ILE HD1 H 0.566 0.004 . 646 63 63 ILE HG12 H 0.907 0.005 . 647 63 63 ILE HG13 H 0.574 0.003 . 648 63 63 ILE HG2 H 0.784 0.002 . 649 63 63 ILE C C 178.582 0.000 . 650 63 63 ILE CA C 66.656 0.017 . 651 63 63 ILE CB C 38.663 0.064 . 652 63 63 ILE CD1 C 14.030 0.059 . 653 63 63 ILE CG1 C 29.559 0.064 . 654 63 63 ILE CG2 C 18.763 0.101 . 655 63 63 ILE N N 120.817 0.006 . 656 64 64 GLU H H 9.005 0.002 1 657 64 64 GLU HA H 4.578 0.030 . 658 64 64 GLU HB2 H 2.106 0.005 . 659 64 64 GLU HB3 H 1.984 0.004 . 660 64 64 GLU HG2 H 2.671 0.014 . 661 64 64 GLU HG3 H 2.444 0.004 . 662 64 64 GLU C C 171.910 0.000 . 663 64 64 GLU CA C 59.309 0.056 . 664 64 64 GLU CB C 28.994 0.098 . 665 64 64 GLU CG C 37.880 0.035 . 666 64 64 GLU N N 119.487 0.012 . 667 65 65 ASP H H 8.425 0.001 1 668 65 65 ASP HA H 4.486 0.002 . 669 65 65 ASP HB2 H 2.898 0.005 . 670 65 65 ASP HB3 H 2.664 0.006 . 671 65 65 ASP C C 177.779 0.000 . 672 65 65 ASP CA C 56.680 0.027 . 673 65 65 ASP CB C 40.700 0.007 . 674 65 65 ASP N N 121.590 0.017 . 675 66 66 GLN H H 7.506 0.001 1 676 66 66 GLN HA H 4.265 0.004 . 677 66 66 GLN HB2 H 2.506 0.024 . 678 66 66 GLN HB3 H 2.257 0.020 . 679 66 66 GLN HE21 H 7.521 0.003 . 680 66 66 GLN HE22 H 6.780 0.000 . 681 66 66 GLN HG2 H 2.482 0.003 . 682 66 66 GLN HG3 H 2.468 0.000 . 683 66 66 GLN C C 175.571 0.000 . 684 66 66 GLN CA C 55.427 0.133 . 685 66 66 GLN CB C 29.472 0.354 . 686 66 66 GLN CG C 34.472 0.163 . 687 66 66 GLN N N 115.036 0.017 . 688 66 66 GLN NE2 N 111.572 0.092 . 689 67 67 GLY H H 7.878 0.002 1 690 67 67 GLY HA2 H 3.562 0.008 . 691 67 67 GLY HA3 H 3.957 0.005 . 692 67 67 GLY C C 173.384 0.000 . 693 67 67 GLY CA C 44.830 0.015 . 694 67 67 GLY N N 105.353 0.011 . 695 68 68 TYR H H 6.773 0.001 1 696 68 68 TYR HA H 4.662 0.016 . 697 68 68 TYR HB2 H 2.990 0.010 . 698 68 68 TYR HB3 H 2.297 0.022 . 699 68 68 TYR HD1 H 6.943 0.000 . 700 68 68 TYR HD2 H 6.943 0.000 . 701 68 68 TYR HE1 H 6.878 0.000 . 702 68 68 TYR HE2 H 6.878 0.000 . 703 68 68 TYR C C 173.567 0.000 . 704 68 68 TYR CA C 57.227 0.032 . 705 68 68 TYR CB C 39.563 0.066 . 706 68 68 TYR CD1 C 130.441 0.000 . 707 68 68 TYR CE1 C 115.970 0.000 . 708 68 68 TYR CE2 C 116.013 0.000 . 709 68 68 TYR N N 119.267 0.018 . 710 69 69 ASP H H 7.899 0.002 1 711 69 69 ASP HA H 4.947 0.025 . 712 69 69 ASP HB2 H 2.603 0.006 . 713 69 69 ASP HB3 H 2.463 0.006 . 714 69 69 ASP C C 175.683 0.000 . 715 69 69 ASP CA C 53.623 0.035 . 716 69 69 ASP CB C 42.833 0.245 . 717 69 69 ASP N N 118.923 0.011 . 718 70 70 VAL H H 9.461 0.001 1 719 70 70 VAL HA H 4.626 0.041 . 720 70 70 VAL HB H 2.068 0.011 . 721 70 70 VAL HG1 H 0.963 0.009 . 722 70 70 VAL HG2 H 0.933 0.000 . 723 70 70 VAL C C 175.818 0.000 . 724 70 70 VAL CA C 62.292 0.165 . 725 70 70 VAL CB C 31.951 0.003 . 726 70 70 VAL CG1 C 23.021 0.038 . 727 70 70 VAL CG2 C 22.458 0.064 . 728 70 70 VAL N N 125.699 0.008 . 729 71 71 GLN H H 8.787 0.001 1 730 71 71 GLN HA H 4.517 0.001 . 731 71 71 GLN HB2 H 2.135 0.000 . 732 71 71 GLN HB3 H 1.986 0.000 . 733 71 71 GLN HG2 H 2.284 0.001 . 734 71 71 GLN HG3 H 2.278 0.000 . 735 71 71 GLN CA C 55.535 0.068 . 736 71 71 GLN CB C 30.663 0.000 . 737 71 71 GLN CG C 36.398 0.018 . 738 71 71 GLN N N 126.226 0.009 . stop_ save_