data_15177 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Resonance assignments of the metal sensor CzrA in the apo-, Zn2- and DNA-bound (42 kDa) states ; _BMRB_accession_number 15177 _BMRB_flat_file_name bmr15177.str _Entry_type original _Submission_date 2007-03-16 _Accession_date 2007-03-16 _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 Arunkumar Alphonse I. . 2 Pennella Mario A. . 3 Kong Xiangming . . 4 David Giedroc P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 173 "13C chemical shifts" 339 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-31 update BMRB 'add PubMed ID' 2008-10-16 update BMRB 'complete entry citation' 2007-08-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 7376 'CzrA in complex with Zinc ion' 7377 'CzrA in complex with DNA' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Resonance assignments of the metal sensor CzrA in the apo-, Zn2- and DNA-bound (42 kDa) states' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636838 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Arunkumar Alphonse I. . 2 Pennella Mario A. . 3 Kong Xiangming . . 4 Giedroc David P. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 1 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 99 _Page_last 101 _Year 2007 _Details . loop_ _Keyword NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CzrA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label czra1 $CzrA_Chain czra2 $CzrA_Chain stop_ _System_molecular_weight 42000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'DNA binding' 'transcriptional repressor' 'zinc homeostasis' stop_ _Database_query_date . _Details 'Homodimeric CzrA apo form.' save_ ######################## # Monomeric polymers # ######################## save_CzrA_Chain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CzrA_Chain _Molecular_mass 11988.69 _Mol_thiol_state 'not present' loop_ _Biological_function 'transcriptional repressor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; MAEQYSEINTDTLERVTEIF KALGDYNRIRIMELLSVSEA SVGHISHQLNLSQSNVSHQL KLLKSVHLVKAKRQGQSMIY SLDDIHVATMLKQAIHHANH PKESGL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLU 4 GLN 5 TYR 6 SER 7 GLU 8 ILE 9 ASN 10 THR 11 ASP 12 THR 13 LEU 14 GLU 15 ARG 16 VAL 17 THR 18 GLU 19 ILE 20 PHE 21 LYS 22 ALA 23 LEU 24 GLY 25 ASP 26 TYR 27 ASN 28 ARG 29 ILE 30 ARG 31 ILE 32 MET 33 GLU 34 LEU 35 LEU 36 SER 37 VAL 38 SER 39 GLU 40 ALA 41 SER 42 VAL 43 GLY 44 HIS 45 ILE 46 SER 47 HIS 48 GLN 49 LEU 50 ASN 51 LEU 52 SER 53 GLN 54 SER 55 ASN 56 VAL 57 SER 58 HIS 59 GLN 60 LEU 61 LYS 62 LEU 63 LEU 64 LYS 65 SER 66 VAL 67 HIS 68 LEU 69 VAL 70 LYS 71 ALA 72 LYS 73 ARG 74 GLN 75 GLY 76 GLN 77 SER 78 MET 79 ILE 80 TYR 81 SER 82 LEU 83 ASP 84 ASP 85 ILE 86 HIS 87 VAL 88 ALA 89 THR 90 MET 91 LEU 92 LYS 93 GLN 94 ALA 95 ILE 96 HIS 97 HIS 98 ALA 99 ASN 100 HIS 101 PRO 102 LYS 103 GLU 104 SER 105 GLY 106 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-29 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 1R1U "Crystal Structure Of The Metal-Sensing Transcriptional Repressor Czra From Staphylococcus Aureus In The Apo-Form" 100.00 106 99.06 100.00 1.68e-68 PDB 1R1V "Crystal Structure Of The Metal-Sensing Transcriptional Repressor Czra From Staphylococcus Aureus In The Zn2-Form" 100.00 106 99.06 100.00 1.68e-68 PDB 2KJB "Solution Structure Of Czra In The Dna Bound State" 100.00 106 100.00 100.00 6.09e-69 PDB 2KJC "Solution Structure Of Czra In The Zn(Ii) State" 100.00 106 100.00 100.00 6.09e-69 PDB 2M30 "Solution Nmr Refinement Of A Metal Ion Bound Protein Using Quantum Mechanical/molecular Mechanical And Molecular Dynamics Metho" 100.00 106 99.06 100.00 1.68e-68 PDB 4GGG "Crystal Structure Of V66a/l68v Czra In The Zn(ii)bound State" 99.06 105 98.10 99.05 4.39e-67 DBJ BAA36687 "CzrA [Staphylococcus aureus]" 100.00 106 99.06 100.00 1.68e-68 DBJ BAB43231 "repressor protein [Staphylococcus aureus subsp. aureus N315]" 100.00 106 99.06 100.00 1.68e-68 DBJ BAB58307 "repressor protein [Staphylococcus aureus subsp. aureus Mu50]" 100.00 106 99.06 100.00 1.68e-68 DBJ BAB95934 "repressor protein [Staphylococcus aureus subsp. aureus MW2]" 100.00 106 99.06 100.00 1.68e-68 DBJ BAF68321 "zinc and cobalt transport repressor protein [Staphylococcus aureus subsp. aureus str. Newman]" 100.00 106 99.06 100.00 1.68e-68 EMBL CAG41214 "zinc and cobalt transport repressor protein [Staphylococcus aureus subsp. aureus MRSA252]" 100.00 106 99.06 100.00 1.68e-68 EMBL CAG43856 "zinc and cobalt transport repressor protein [Staphylococcus aureus subsp. aureus MSSA476]" 100.00 106 99.06 100.00 1.68e-68 EMBL CAI81718 "zinc and cobalt transport repressor protein [Staphylococcus aureus RF122]" 100.00 106 99.06 100.00 1.68e-68 EMBL CAQ50573 "repressor protein [Staphylococcus aureus subsp. aureus ST398]" 100.00 106 99.06 100.00 1.68e-68 EMBL CBI50151 "zinc and cobalt transport repressor protein [Staphylococcus aureus subsp. aureus TW20]" 100.00 106 99.06 100.00 1.68e-68 GB AAC32484 "repressor protein [Staphylococcus aureus]" 100.00 106 99.06 100.00 1.68e-68 GB AAW38447 "transcriptional regulator CzrA [Staphylococcus aureus subsp. aureus COL]" 100.00 106 99.06 100.00 1.68e-68 GB ABD21735 "transcriptional repressor, ArsR family [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 100.00 106 99.06 100.00 1.68e-68 GB ABD31419 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus NCTC 8325]" 100.00 106 99.06 100.00 1.68e-68 GB ABQ49963 "transcriptional regulator, ArsR family [Staphylococcus aureus subsp. aureus JH9]" 100.00 106 99.06 100.00 1.68e-68 REF WP_000003755 "ArsR family transcriptional regulator [Staphylococcus aureus]" 100.00 106 98.11 100.00 2.20e-67 REF WP_000003756 "ArsR family transcriptional regulator [Staphylococcus aureus]" 100.00 106 97.17 99.06 1.04e-66 REF WP_000003757 "ArsR family transcriptional regulator [Staphylococcus aureus]" 100.00 106 98.11 99.06 1.54e-67 REF WP_000003758 "ArsR family transcriptional regulator [Staphylococcus aureus]" 100.00 106 98.11 100.00 6.43e-68 REF WP_000003759 "MULTISPECIES: ArsR family transcriptional regulator [Bacteria]" 100.00 106 99.06 100.00 1.68e-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 $CzrA_Chain 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 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 $CzrA_Chain 'recombinant technology' . Escherichia coli BL21(DE3) 'pET 3d' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_apoCzrA_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CzrA_Chain 1 mM '[U-100% 13C; U-100% 15N]' MES 10 mM '[U-100% 2H]' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ save_apoCzrA_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CzrA_Chain 1 mM '[U-2H; U-15N]; [U-13C]-Ile,Leu,Val-methyl' MES 10 mM '[U-100% 2H]' 'sodium chloride' 50 mM '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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_MARS _Saveframe_category software _Name MARS _Version . loop_ _Vendor _Address _Electronic_address '(MARS)-Jung and Zweckstetter' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $apoCzrA_sample_1 save_ save_2D_1H-13C_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $apoCzrA_sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $apoCzrA_sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $apoCzrA_sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $apoCzrA_sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $apoCzrA_sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $apoCzrA_sample_1 save_ save_2D_1H-15N_IPAP-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP-HSQC' _Sample_label $apoCzrA_sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 1 mM pH 6.0 0.2 pH pressure 1 . atm temperature 313 2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'referenced using internal standard DSS' 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N TROSY' '2D 1H-13C HMQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D H(CCO)NH' '3D HNCO' '2D 1H-15N IPAP-HSQC' stop_ loop_ _Sample_label $apoCzrA_sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name czra1 _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 3 3 GLU C C 175.985 0.400 1 2 3 3 GLU CA C 59.126 0.400 1 3 3 3 GLU CB C 28.842 0.400 1 4 4 4 GLN H H 8.291 0.020 1 5 4 4 GLN HE21 H 7.416 0.020 2 6 4 4 GLN HE22 H 6.770 0.020 2 7 4 4 GLN C C 175.414 0.400 1 8 4 4 GLN CA C 55.655 0.400 1 9 4 4 GLN CB C 29.516 0.400 1 10 4 4 GLN N N 121.602 0.400 1 11 4 4 GLN NE2 N 111.981 0.400 1 12 5 5 TYR H H 8.195 0.020 1 13 5 5 TYR C C 175.368 0.400 1 14 5 5 TYR CA C 57.560 0.400 1 15 5 5 TYR CB C 38.453 0.400 1 16 5 5 TYR N N 122.427 0.400 1 17 6 6 SER H H 7.828 0.020 1 18 6 6 SER C C 173.720 0.400 1 19 6 6 SER CA C 57.371 0.400 1 20 6 6 SER CB C 63.575 0.400 1 21 6 6 SER N N 119.457 0.400 1 22 7 7 GLU H H 8.190 0.020 1 23 7 7 GLU C C 176.194 0.400 1 24 7 7 GLU CA C 56.148 0.400 1 25 7 7 GLU CB C 29.903 0.400 1 26 7 7 GLU N N 123.822 0.400 1 27 8 8 ILE H H 8.050 0.020 1 28 8 8 ILE HD1 H 0.770 0.020 1 29 8 8 ILE C C 175.266 0.400 1 30 8 8 ILE CA C 60.361 0.400 1 31 8 8 ILE CB C 37.965 0.400 1 32 8 8 ILE CD1 C 12.845 0.400 1 33 8 8 ILE N N 122.576 0.400 1 34 9 9 ASN H H 8.173 0.020 1 35 9 9 ASN HD21 H 7.629 0.020 2 36 9 9 ASN HD22 H 6.981 0.020 2 37 9 9 ASN C C 175.900 0.400 1 38 9 9 ASN CA C 52.531 0.400 1 39 9 9 ASN CB C 38.961 0.400 1 40 9 9 ASN N N 123.529 0.400 1 41 9 9 ASN ND2 N 113.289 0.400 1 42 10 10 THR H H 8.278 0.020 1 43 10 10 THR C C 175.646 0.400 1 44 10 10 THR CA C 64.883 0.400 1 45 10 10 THR CB C 68.520 0.400 1 46 10 10 THR N N 116.058 0.400 1 47 11 11 ASP H H 8.231 0.020 1 48 11 11 ASP C C 178.398 0.400 1 49 11 11 ASP CA C 56.097 0.400 1 50 11 11 ASP CB C 40.060 0.400 1 51 11 11 ASP N N 121.770 0.400 1 52 12 12 THR H H 7.887 0.020 1 53 12 12 THR C C 176.040 0.400 1 54 12 12 THR CA C 66.617 0.400 1 55 12 12 THR CB C 68.108 0.400 1 56 12 12 THR N N 118.428 0.400 1 57 13 13 LEU H H 8.025 0.020 1 58 13 13 LEU HD1 H 0.788 0.020 2 59 13 13 LEU HD2 H 0.645 0.020 2 60 13 13 LEU C C 180.254 0.400 1 61 13 13 LEU CA C 57.692 0.400 1 62 13 13 LEU CB C 40.702 0.400 1 63 13 13 LEU CD1 C 25.267 0.400 1 64 13 13 LEU CD2 C 22.522 0.400 1 65 13 13 LEU N N 120.422 0.400 1 66 14 14 GLU H H 8.561 0.020 1 67 14 14 GLU C C 178.852 0.400 1 68 14 14 GLU CA C 59.876 0.400 1 69 14 14 GLU CB C 28.693 0.400 1 70 14 14 GLU N N 123.059 0.400 1 71 15 15 ARG H H 7.809 0.020 1 72 15 15 ARG C C 177.670 0.400 1 73 15 15 ARG CA C 59.220 0.400 1 74 15 15 ARG CB C 30.050 0.400 1 75 15 15 ARG N N 120.250 0.400 1 76 16 16 VAL H H 8.225 0.020 1 77 16 16 VAL HB H 2.032 0.020 1 78 16 16 VAL HG1 H 0.837 0.020 2 79 16 16 VAL HG2 H 0.886 0.020 2 80 16 16 VAL C C 176.789 0.400 1 81 16 16 VAL CA C 65.335 0.400 1 82 16 16 VAL CB C 38.407 0.400 1 83 16 16 VAL CG1 C 22.904 0.400 1 84 16 16 VAL CG2 C 24.005 0.400 1 85 16 16 VAL N N 119.469 0.400 1 86 17 17 THR H H 7.913 0.020 1 87 17 17 THR C C 176.309 0.400 1 88 17 17 THR CA C 67.129 0.400 1 89 17 17 THR N N 117.123 0.400 1 90 18 18 GLU H H 7.605 0.020 1 91 18 18 GLU C C 179.629 0.400 1 92 18 18 GLU CA C 58.940 0.400 1 93 18 18 GLU CB C 28.918 0.400 1 94 18 18 GLU N N 119.543 0.400 1 95 19 19 ILE H H 7.653 0.020 1 96 19 19 ILE HD1 H 0.834 0.020 1 97 19 19 ILE C C 176.943 0.400 1 98 19 19 ILE CA C 65.692 0.400 1 99 19 19 ILE CB C 37.341 0.400 1 100 19 19 ILE CD1 C 13.962 0.400 1 101 19 19 ILE N N 121.472 0.400 1 102 20 20 PHE H H 7.692 0.020 1 103 20 20 PHE C C 178.633 0.400 1 104 20 20 PHE CA C 60.181 0.400 1 105 20 20 PHE CB C 36.543 0.400 1 106 20 20 PHE N N 118.120 0.400 1 107 21 21 LYS H H 8.590 0.020 1 108 21 21 LYS C C 180.247 0.400 1 109 21 21 LYS CA C 59.750 0.400 1 110 21 21 LYS CB C 32.412 0.400 1 111 21 21 LYS N N 118.584 0.400 1 112 22 22 ALA H H 7.782 0.020 1 113 22 22 ALA C C 178.995 0.400 1 114 22 22 ALA CA C 54.318 0.400 1 115 22 22 ALA CB C 18.208 0.400 1 116 22 22 ALA N N 121.657 0.400 1 117 23 23 LEU H H 7.401 0.020 1 118 23 23 LEU HD1 H 0.110 0.020 2 119 23 23 LEU HD2 H 0.498 0.020 2 120 23 23 LEU C C 176.345 0.400 1 121 23 23 LEU CA C 54.296 0.400 1 122 23 23 LEU CB C 41.352 0.400 1 123 23 23 LEU CD1 C 25.586 0.400 1 124 23 23 LEU CD2 C 23.204 0.400 1 125 23 23 LEU N N 116.804 0.400 1 126 24 24 GLY H H 7.442 0.020 1 127 24 24 GLY C C 173.912 0.400 1 128 24 24 GLY CA C 47.046 0.400 1 129 24 24 GLY N N 105.554 0.400 1 130 25 25 ASP H H 8.136 0.020 1 131 25 25 ASP C C 174.199 0.400 1 132 25 25 ASP CA C 53.831 0.400 1 133 25 25 ASP CB C 45.202 0.400 1 134 25 25 ASP N N 123.443 0.400 1 135 26 26 TYR H H 8.784 0.020 1 136 26 26 TYR C C 176.836 0.400 1 137 26 26 TYR CA C 60.627 0.400 1 138 26 26 TYR CB C 38.818 0.400 1 139 26 26 TYR N N 128.628 0.400 1 140 27 27 ASN H H 8.784 0.020 1 141 27 27 ASN HD21 H 7.295 0.020 2 142 27 27 ASN HD22 H 7.141 0.020 2 143 27 27 ASN C C 178.416 0.400 1 144 27 27 ASN CA C 55.823 0.400 1 145 27 27 ASN CB C 37.376 0.400 1 146 27 27 ASN N N 116.155 0.400 1 147 27 27 ASN ND2 N 113.016 0.400 1 148 28 28 ARG H H 8.699 0.020 1 149 28 28 ARG C C 178.258 0.400 1 150 28 28 ARG CA C 61.877 0.400 1 151 28 28 ARG CB C 30.051 0.400 1 152 28 28 ARG N N 120.720 0.400 1 153 29 29 ILE H H 8.115 0.020 1 154 29 29 ILE HD1 H 1.003 0.020 1 155 29 29 ILE C C 177.786 0.400 1 156 29 29 ILE CA C 63.643 0.400 1 157 29 29 ILE CB C 35.421 0.400 1 158 29 29 ILE CD1 C 13.213 0.400 1 159 29 29 ILE N N 120.759 0.400 1 160 30 30 ARG H H 7.763 0.020 1 161 30 30 ARG C C 179.648 0.400 1 162 30 30 ARG CA C 60.146 0.400 1 163 30 30 ARG CB C 30.585 0.400 1 164 30 30 ARG N N 119.800 0.400 1 165 31 31 ILE H H 7.920 0.020 1 166 31 31 ILE HD1 H 0.564 0.020 1 167 31 31 ILE C C 176.675 0.400 1 168 31 31 ILE CA C 65.802 0.400 1 169 31 31 ILE CB C 37.790 0.400 1 170 31 31 ILE CD1 C 13.944 0.400 1 171 31 31 ILE N N 120.163 0.400 1 172 32 32 MET H H 8.002 0.020 1 173 32 32 MET C C 178.541 0.400 1 174 32 32 MET CA C 56.750 0.400 1 175 32 32 MET CB C 30.226 0.400 1 176 32 32 MET N N 118.141 0.400 1 177 33 33 GLU H H 8.749 0.020 1 178 33 33 GLU C C 179.811 0.400 1 179 33 33 GLU CA C 58.911 0.400 1 180 33 33 GLU CB C 28.562 0.400 1 181 33 33 GLU N N 119.553 0.400 1 182 34 34 LEU H H 7.750 0.020 1 183 34 34 LEU HG H 1.640 0.020 1 184 34 34 LEU HD1 H 0.784 0.020 2 185 34 34 LEU HD2 H 0.785 0.020 2 186 34 34 LEU C C 180.090 0.400 1 187 34 34 LEU CA C 58.914 0.400 1 188 34 34 LEU CB C 41.383 0.400 1 189 34 34 LEU CG C 26.698 0.400 1 190 34 34 LEU CD1 C 26.370 0.400 1 191 34 34 LEU CD2 C 26.503 0.400 1 192 34 34 LEU N N 124.258 0.400 1 193 35 35 LEU H H 8.110 0.020 1 194 35 35 LEU HD1 H 0.917 0.020 2 195 35 35 LEU HD2 H 0.624 0.020 2 196 35 35 LEU C C 178.638 0.400 1 197 35 35 LEU CA C 55.420 0.400 1 198 35 35 LEU CB C 42.408 0.400 1 199 35 35 LEU CD1 C 23.253 0.400 1 200 35 35 LEU CD2 C 27.004 0.400 1 201 35 35 LEU N N 119.375 0.400 1 202 36 36 SER H H 7.866 0.020 1 203 36 36 SER C C 174.928 0.400 1 204 36 36 SER CA C 60.573 0.400 1 205 36 36 SER CB C 62.216 0.400 1 206 36 36 SER N N 115.467 0.400 1 207 37 37 VAL H H 7.408 0.020 1 208 37 37 VAL HB H 2.345 0.020 1 209 37 37 VAL HG1 H 0.981 0.020 2 210 37 37 VAL HG2 H 1.052 0.020 2 211 37 37 VAL C C 176.643 0.400 1 212 37 37 VAL CA C 64.140 0.400 1 213 37 37 VAL CB C 32.301 0.400 1 214 37 37 VAL CG1 C 21.360 0.400 1 215 37 37 VAL CG2 C 21.542 0.400 1 216 37 37 VAL N N 122.921 0.400 1 217 38 38 SER H H 7.668 0.020 1 218 38 38 SER C C 172.147 0.400 1 219 38 38 SER CA C 57.130 0.400 1 220 38 38 SER CB C 65.094 0.400 1 221 38 38 SER N N 113.834 0.400 1 222 39 39 GLU H H 8.013 0.020 1 223 39 39 GLU C C 176.844 0.400 1 224 39 39 GLU CA C 56.455 0.400 1 225 39 39 GLU CB C 28.871 0.400 1 226 39 39 GLU N N 121.983 0.400 1 227 40 40 ALA H H 8.452 0.020 1 228 40 40 ALA C C 176.036 0.400 1 229 40 40 ALA CA C 51.655 0.400 1 230 40 40 ALA CB C 23.976 0.400 1 231 40 40 ALA N N 122.628 0.400 1 232 41 41 SER H H 8.458 0.020 1 233 41 41 SER C C 175.090 0.400 1 234 41 41 SER CA C 56.010 0.400 1 235 41 41 SER CB C 65.312 0.400 1 236 41 41 SER N N 117.112 0.400 1 237 42 42 VAL H H 9.113 0.020 1 238 42 42 VAL HG1 H 0.931 0.020 2 239 42 42 VAL HG2 H 1.096 0.020 2 240 42 42 VAL CA C 66.847 0.400 1 241 42 42 VAL CG1 C 21.095 0.400 1 242 42 42 VAL CG2 C 23.606 0.400 1 243 42 42 VAL N N 120.856 0.400 1 244 43 43 GLY H H 8.706 0.020 1 245 43 43 GLY C C 176.133 0.400 1 246 43 43 GLY CA C 46.735 0.400 1 247 43 43 GLY N N 108.767 0.400 1 248 44 44 HIS H H 7.862 0.020 1 249 44 44 HIS C C 179.505 0.400 1 250 44 44 HIS CA C 59.214 0.400 1 251 44 44 HIS CB C 31.273 0.400 1 252 44 44 HIS N N 123.304 0.400 1 253 45 45 ILE H H 8.347 0.020 1 254 45 45 ILE HD1 H 0.680 0.020 1 255 45 45 ILE C C 177.329 0.400 1 256 45 45 ILE CA C 65.999 0.400 1 257 45 45 ILE CB C 38.386 0.400 1 258 45 45 ILE CD1 C 14.002 0.400 1 259 45 45 ILE N N 119.189 0.400 1 260 46 46 SER H H 8.295 0.020 1 261 46 46 SER C C 176.721 0.400 1 262 46 46 SER CA C 61.513 0.400 1 263 46 46 SER CB C 62.785 0.400 1 264 46 46 SER N N 112.762 0.400 1 265 47 47 HIS H H 7.871 0.020 1 266 47 47 HIS C C 177.707 0.400 1 267 47 47 HIS CA C 58.421 0.400 1 268 47 47 HIS CB C 29.169 0.400 1 269 47 47 HIS N N 118.558 0.400 1 270 48 48 GLN H H 8.290 0.020 1 271 48 48 GLN HE21 H 7.226 0.020 2 272 48 48 GLN HE22 H 6.899 0.020 2 273 48 48 GLN C C 177.716 0.400 1 274 48 48 GLN CA C 57.853 0.400 1 275 48 48 GLN CB C 28.781 0.400 1 276 48 48 GLN N N 117.639 0.400 1 277 48 48 GLN NE2 N 112.251 0.400 1 278 49 49 LEU H H 7.734 0.020 1 279 49 49 LEU HD1 H 0.603 0.020 2 280 49 49 LEU HD2 H 0.692 0.020 2 281 49 49 LEU C C 176.307 0.400 1 282 49 49 LEU CA C 53.458 0.400 1 283 49 49 LEU CB C 41.454 0.400 1 284 49 49 LEU CD1 C 27.447 0.400 1 285 49 49 LEU CD2 C 22.445 0.400 1 286 49 49 LEU N N 113.325 0.400 1 287 50 50 ASN H H 7.586 0.020 1 288 50 50 ASN HD21 H 7.422 0.020 2 289 50 50 ASN HD22 H 6.710 0.020 2 290 50 50 ASN C C 173.907 0.400 1 291 50 50 ASN CA C 53.763 0.400 1 292 50 50 ASN CB C 36.494 0.400 1 293 50 50 ASN N N 117.831 0.400 1 294 50 50 ASN ND2 N 111.865 0.400 1 295 51 51 LEU H H 7.702 0.020 1 296 51 51 LEU HD1 H 0.748 0.020 2 297 51 51 LEU HD2 H 0.725 0.020 2 298 51 51 LEU C C 176.352 0.400 1 299 51 51 LEU CA C 52.055 0.400 1 300 51 51 LEU CB C 47.695 0.400 1 301 51 51 LEU CD1 C 22.862 0.400 1 302 51 51 LEU CD2 C 25.240 0.400 1 303 51 51 LEU N N 118.277 0.400 1 304 52 52 SER H H 8.800 0.020 1 305 52 52 SER C C 175.276 0.400 1 306 52 52 SER CA C 57.443 0.400 1 307 52 52 SER CB C 63.624 0.400 1 308 52 52 SER N N 118.771 0.400 1 309 53 53 GLN H H 9.045 0.020 1 310 53 53 GLN HE21 H 7.473 0.020 2 311 53 53 GLN HE22 H 6.779 0.020 2 312 53 53 GLN CA C 60.021 0.400 1 313 53 53 GLN CB C 27.548 0.400 1 314 53 53 GLN N N 123.759 0.400 1 315 53 53 GLN NE2 N 110.295 0.400 1 316 54 54 SER C C 176.801 0.400 1 317 55 55 ASN H H 7.551 0.020 1 318 55 55 ASN HD21 H 8.067 0.020 2 319 55 55 ASN HD22 H 7.106 0.020 2 320 55 55 ASN C C 177.627 0.400 1 321 55 55 ASN CA C 55.846 0.400 1 322 55 55 ASN CB C 38.659 0.400 1 323 55 55 ASN N N 122.980 0.400 1 324 55 55 ASN ND2 N 114.463 0.400 1 325 56 56 VAL H H 8.335 0.020 1 326 56 56 VAL HB H 2.044 0.020 1 327 56 56 VAL HG1 H 0.863 0.020 2 328 56 56 VAL HG2 H 0.832 0.020 2 329 56 56 VAL C C 177.623 0.400 1 330 56 56 VAL CA C 67.407 0.400 1 331 56 56 VAL CB C 31.172 0.400 1 332 56 56 VAL CG1 C 25.132 0.400 1 333 56 56 VAL CG2 C 22.650 0.400 1 334 56 56 VAL N N 119.141 0.400 1 335 57 57 SER H H 8.542 0.020 1 336 57 57 SER C C 176.663 0.400 1 337 57 57 SER CB C 62.285 0.400 1 338 57 57 SER N N 114.447 0.400 1 339 58 58 HIS H H 7.702 0.020 1 340 58 58 HIS C C 177.761 0.400 1 341 58 58 HIS CA C 59.416 0.400 1 342 58 58 HIS CB C 29.613 0.400 1 343 58 58 HIS N N 121.484 0.400 1 344 59 59 GLN H H 8.187 0.020 1 345 59 59 GLN C C 179.314 0.400 1 346 59 59 GLN CA C 57.047 0.400 1 347 59 59 GLN CB C 27.498 0.400 1 348 59 59 GLN N N 117.578 0.400 1 349 60 60 LEU H H 8.491 0.020 1 350 60 60 LEU HD1 H -0.146 0.020 2 351 60 60 LEU HD2 H 0.347 0.020 2 352 60 60 LEU C C 178.645 0.400 1 353 60 60 LEU CA C 58.123 0.400 1 354 60 60 LEU CB C 40.420 0.400 1 355 60 60 LEU CD1 C 26.067 0.400 1 356 60 60 LEU CD2 C 22.332 0.400 1 357 60 60 LEU N N 118.320 0.400 1 358 61 61 LYS H H 7.643 0.020 1 359 61 61 LYS C C 179.660 0.400 1 360 61 61 LYS CA C 59.695 0.400 1 361 61 61 LYS CB C 31.468 0.400 1 362 61 61 LYS N N 120.735 0.400 1 363 62 62 LEU H H 7.232 0.020 1 364 62 62 LEU HD1 H 0.841 0.020 2 365 62 62 LEU HD2 H 0.807 0.020 2 366 62 62 LEU C C 180.430 0.400 1 367 62 62 LEU CA C 57.866 0.400 1 368 62 62 LEU CB C 41.051 0.400 1 369 62 62 LEU CD1 C 24.783 0.400 1 370 62 62 LEU CD2 C 23.503 0.400 1 371 62 62 LEU N N 122.235 0.400 1 372 63 63 LEU H H 8.119 0.020 1 373 63 63 LEU HD1 H 0.723 0.020 2 374 63 63 LEU HD2 H 0.796 0.020 2 375 63 63 LEU C C 178.961 0.400 1 376 63 63 LEU CA C 57.421 0.400 1 377 63 63 LEU CB C 42.197 0.400 1 378 63 63 LEU CD1 C 24.526 0.400 1 379 63 63 LEU CD2 C 23.180 0.400 1 380 63 63 LEU N N 119.465 0.400 1 381 64 64 LYS H H 8.848 0.020 1 382 64 64 LYS C C 179.813 0.400 1 383 64 64 LYS CA C 58.763 0.400 1 384 64 64 LYS CB C 32.273 0.400 1 385 64 64 LYS N N 123.193 0.400 1 386 65 65 SER H H 8.439 0.020 1 387 65 65 SER C C 175.236 0.400 1 388 65 65 SER CA C 61.729 0.400 1 389 65 65 SER CB C 62.379 0.400 1 390 65 65 SER N N 118.274 0.400 1 391 66 66 VAL H H 6.689 0.020 1 392 66 66 VAL HB H 2.401 0.020 1 393 66 66 VAL HG1 H 0.925 0.020 2 394 66 66 VAL HG2 H 0.927 0.020 2 395 66 66 VAL C C 174.886 0.400 1 396 66 66 VAL CA C 60.069 0.400 1 397 66 66 VAL CB C 30.492 0.400 1 398 66 66 VAL CG1 C 19.967 0.400 1 399 66 66 VAL CG2 C 21.932 0.400 1 400 66 66 VAL N N 111.541 0.400 1 401 67 67 HIS H H 7.915 0.020 1 402 67 67 HIS C C 174.554 0.400 1 403 67 67 HIS CA C 56.391 0.400 1 404 67 67 HIS CB C 25.225 0.400 1 405 67 67 HIS N N 114.839 0.400 1 406 68 68 LEU H H 8.223 0.020 1 407 68 68 LEU HG H 1.734 0.020 1 408 68 68 LEU HD1 H 0.793 0.020 2 409 68 68 LEU HD2 H 0.817 0.020 2 410 68 68 LEU C C 178.136 0.400 1 411 68 68 LEU CA C 55.888 0.400 1 412 68 68 LEU CB C 42.281 0.400 1 413 68 68 LEU CG C 27.239 0.400 1 414 68 68 LEU CD1 C 23.691 0.400 1 415 68 68 LEU CD2 C 25.944 0.400 1 416 68 68 LEU N N 115.107 0.400 1 417 69 69 VAL H H 6.932 0.020 1 418 69 69 VAL HB H 2.117 0.020 1 419 69 69 VAL HG1 H 0.804 0.020 2 420 69 69 VAL HG2 H 0.695 0.020 2 421 69 69 VAL C C 173.458 0.400 1 422 69 69 VAL CA C 57.626 0.400 1 423 69 69 VAL CB C 35.806 0.400 1 424 69 69 VAL CG1 C 22.884 0.400 1 425 69 69 VAL CG2 C 20.111 0.400 1 426 69 69 VAL N N 110.953 0.400 1 427 70 70 LYS H H 9.159 0.020 1 428 70 70 LYS C C 172.629 0.400 1 429 70 70 LYS CA C 53.906 0.400 1 430 70 70 LYS CB C 35.499 0.400 1 431 70 70 LYS N N 121.551 0.400 1 432 71 71 ALA H H 8.227 0.020 1 433 71 71 ALA C C 176.276 0.400 1 434 71 71 ALA CA C 49.838 0.400 1 435 71 71 ALA CB C 22.079 0.400 1 436 71 71 ALA N N 121.528 0.400 1 437 72 72 LYS H H 8.385 0.020 1 438 72 72 LYS C C 174.150 0.400 1 439 72 72 LYS CA C 53.952 0.400 1 440 72 72 LYS CB C 35.201 0.400 1 441 72 72 LYS N N 121.105 0.400 1 442 73 73 ARG H H 8.462 0.020 1 443 73 73 ARG C C 176.152 0.400 1 444 73 73 ARG CA C 55.696 0.400 1 445 73 73 ARG CB C 30.455 0.400 1 446 73 73 ARG N N 125.310 0.400 1 447 74 74 GLN H H 8.465 0.020 1 448 74 74 GLN HE21 H 7.357 0.020 2 449 74 74 GLN HE22 H 6.825 0.020 2 450 74 74 GLN CA C 54.825 0.400 1 451 74 74 GLN CB C 30.225 0.400 1 452 74 74 GLN N N 128.275 0.400 1 453 74 74 GLN NE2 N 111.353 0.400 1 454 75 75 GLY H H 8.850 0.020 1 455 75 75 GLY CA C 46.642 0.400 1 456 75 75 GLY N N 117.618 0.400 1 457 76 76 GLN C C 175.923 0.400 1 458 77 77 SER H H 7.825 0.020 1 459 77 77 SER C C 172.605 0.400 1 460 77 77 SER CA C 57.209 0.400 1 461 77 77 SER CB C 64.974 0.400 1 462 77 77 SER N N 115.803 0.400 1 463 78 78 MET H H 8.224 0.020 1 464 78 78 MET C C 174.933 0.400 1 465 78 78 MET CA C 53.400 0.400 1 466 78 78 MET CB C 32.624 0.400 1 467 78 78 MET N N 122.630 0.400 1 468 79 79 ILE H H 8.778 0.020 1 469 79 79 ILE HD1 H 0.662 0.020 1 470 79 79 ILE C C 175.471 0.400 1 471 79 79 ILE CA C 58.557 0.400 1 472 79 79 ILE CB C 38.246 0.400 1 473 79 79 ILE CD1 C 10.942 0.400 1 474 79 79 ILE N N 125.369 0.400 1 475 80 80 TYR H H 8.781 0.020 1 476 80 80 TYR C C 173.953 0.400 1 477 80 80 TYR CA C 57.360 0.400 1 478 80 80 TYR CB C 41.132 0.400 1 479 80 80 TYR N N 128.638 0.400 1 480 81 81 SER H H 8.593 0.020 1 481 81 81 SER C C 174.719 0.400 1 482 81 81 SER CA C 55.758 0.400 1 483 81 81 SER CB C 66.135 0.400 1 484 81 81 SER N N 110.193 0.400 1 485 82 82 LEU H H 8.889 0.020 1 486 82 82 LEU HD1 H 0.806 0.020 2 487 82 82 LEU HD2 H 0.889 0.020 2 488 82 82 LEU C C 178.652 0.400 1 489 82 82 LEU CA C 55.541 0.400 1 490 82 82 LEU CB C 41.373 0.400 1 491 82 82 LEU CD2 C 23.721 0.400 1 492 82 82 LEU N N 120.295 0.400 1 493 83 83 ASP H H 7.689 0.020 1 494 83 83 ASP C C 175.079 0.400 1 495 83 83 ASP CA C 56.552 0.400 1 496 83 83 ASP CB C 42.572 0.400 1 497 83 83 ASP N N 120.644 0.400 1 498 84 84 ASP H H 6.843 0.020 1 499 84 84 ASP C C 176.841 0.400 1 500 84 84 ASP CA C 53.135 0.400 1 501 84 84 ASP CB C 41.917 0.400 1 502 84 84 ASP N N 111.031 0.400 1 503 85 85 ILE H H 8.277 0.020 1 504 85 85 ILE HD1 H 0.768 0.020 1 505 85 85 ILE C C 177.372 0.400 1 506 85 85 ILE CA C 61.500 0.400 1 507 85 85 ILE CB C 43.037 0.400 1 508 85 85 ILE CD1 C 13.198 0.400 1 509 85 85 ILE N N 121.081 0.400 1 510 86 86 HIS H H 7.955 0.020 1 511 86 86 HIS C C 178.258 0.400 1 512 86 86 HIS CA C 58.330 0.400 1 513 86 86 HIS CB C 27.654 0.400 1 514 86 86 HIS N N 124.497 0.400 1 515 87 87 VAL H H 8.090 0.020 1 516 87 87 VAL HB H 2.078 0.020 1 517 87 87 VAL HG1 H 0.783 0.020 2 518 87 87 VAL HG2 H 0.946 0.020 2 519 87 87 VAL C C 177.277 0.400 1 520 87 87 VAL CA C 66.059 0.400 1 521 87 87 VAL CB C 31.432 0.400 1 522 87 87 VAL CG1 C 22.296 0.400 1 523 87 87 VAL CG2 C 22.334 0.400 1 524 87 87 VAL N N 120.875 0.400 1 525 88 88 ALA H H 7.307 0.020 1 526 88 88 ALA C C 179.987 0.400 1 527 88 88 ALA CA C 55.281 0.400 1 528 88 88 ALA CB C 18.056 0.400 1 529 88 88 ALA N N 121.198 0.400 1 530 89 89 THR H H 8.241 0.020 1 531 89 89 THR C C 175.775 0.400 1 532 89 89 THR CA C 66.442 0.400 1 533 89 89 THR CB C 67.891 0.400 1 534 89 89 THR N N 115.719 0.400 1 535 90 90 MET H H 8.240 0.020 1 536 90 90 MET CA C 59.716 0.400 1 537 90 90 MET CB C 33.181 0.400 1 538 90 90 MET N N 123.108 0.400 1 539 91 91 LEU HD1 H 1.004 0.020 2 540 91 91 LEU HD2 H 0.903 0.020 2 541 91 91 LEU C C 177.915 0.400 1 542 91 91 LEU CA C 57.837 0.400 1 543 91 91 LEU CB C 41.697 0.400 1 544 91 91 LEU CD1 C 24.214 0.400 1 545 92 92 LYS H H 7.995 0.020 1 546 92 92 LYS C C 180.472 0.400 1 547 92 92 LYS CA C 59.315 0.400 1 548 92 92 LYS CB C 31.897 0.400 1 549 92 92 LYS N N 118.534 0.400 1 550 93 93 GLN H H 7.933 0.020 1 551 93 93 GLN HE21 H 7.499 0.020 2 552 93 93 GLN HE22 H 6.842 0.020 2 553 93 93 GLN C C 178.222 0.400 1 554 93 93 GLN CA C 58.243 0.400 1 555 93 93 GLN CB C 27.789 0.400 1 556 93 93 GLN N N 118.833 0.400 1 557 93 93 GLN NE2 N 110.850 0.400 1 558 94 94 ALA H H 8.045 0.020 1 559 94 94 ALA C C 179.680 0.400 1 560 94 94 ALA CA C 55.207 0.400 1 561 94 94 ALA CB C 18.563 0.400 1 562 94 94 ALA N N 123.783 0.400 1 563 95 95 ILE H H 8.145 0.020 1 564 95 95 ILE HD1 H 0.768 0.020 1 565 95 95 ILE CA C 65.164 0.400 1 566 95 95 ILE CB C 37.641 0.400 1 567 95 95 ILE CD1 C 13.320 0.400 1 568 95 95 ILE N N 119.091 0.400 1 569 96 96 HIS H H 8.089 0.020 1 570 96 96 HIS C C 178.468 0.400 1 571 96 96 HIS CA C 59.191 0.400 1 572 96 96 HIS CB C 29.200 0.400 1 573 96 96 HIS N N 118.305 0.400 1 574 97 97 HIS H H 8.111 0.020 1 575 97 97 HIS C C 176.309 0.400 1 576 97 97 HIS CA C 58.671 0.400 1 577 97 97 HIS CB C 28.850 0.400 1 578 97 97 HIS N N 116.925 0.400 1 579 98 98 ALA H H 7.879 0.020 1 580 98 98 ALA C C 177.676 0.400 1 581 98 98 ALA CA C 53.095 0.400 1 582 98 98 ALA CB C 19.109 0.400 1 583 98 98 ALA N N 120.442 0.400 1 584 99 99 ASN H H 7.539 0.020 1 585 99 99 ASN HD21 H 7.479 0.020 2 586 99 99 ASN HD22 H 6.799 0.020 2 587 99 99 ASN C C 174.633 0.400 1 588 99 99 ASN CA C 52.731 0.400 1 589 99 99 ASN CB C 38.828 0.400 1 590 99 99 ASN N N 116.160 0.400 1 591 99 99 ASN ND2 N 112.192 0.400 1 592 100 100 HIS H H 7.546 0.020 1 593 100 100 HIS CA C 53.523 0.400 1 594 100 100 HIS CB C 28.272 0.400 1 595 100 100 HIS N N 119.941 0.400 1 596 101 101 PRO C C 177.018 0.400 1 597 101 101 PRO CA C 62.994 0.400 1 598 101 101 PRO CB C 31.614 0.400 1 599 102 102 LYS H H 8.301 0.020 1 600 102 102 LYS C C 176.802 0.400 1 601 102 102 LYS CA C 55.655 0.400 1 602 102 102 LYS CB C 32.364 0.400 1 603 102 102 LYS N N 121.756 0.400 1 604 103 103 GLU H H 8.270 0.020 1 605 103 103 GLU C C 176.476 0.400 1 606 103 103 GLU CA C 55.655 0.400 1 607 103 103 GLU CB C 29.516 0.400 1 608 103 103 GLU N N 122.393 0.400 1 609 104 104 SER H H 8.229 0.020 1 610 104 104 SER C C 174.934 0.400 1 611 104 104 SER CA C 58.172 0.400 1 612 104 104 SER CB C 63.450 0.400 1 613 104 104 SER N N 117.102 0.400 1 614 105 105 GLY H H 8.258 0.020 1 615 105 105 GLY C C 173.155 0.400 1 616 105 105 GLY CA C 44.972 0.400 1 617 105 105 GLY N N 111.609 0.400 1 618 106 106 LEU H H 7.592 0.020 1 619 106 106 LEU CA C 56.148 0.400 1 620 106 106 LEU CB C 42.950 0.400 1 621 106 106 LEU N N 127.642 0.400 1 stop_ save_