data_16101 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution Structure of O64736 protein from Arabidopsis thaliana:Northeast Structural Genomics Consortium MEGA Target AR3445A ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'G. V. T.' Swapna . . 2 Shastry Ritu . . 3 Foote 'E. L.' . . 4 Ciccosanti Colleen . . 5 Jiang Mei . . 6 Xiao Rong . . 7 Nair R . . 8 Everett John . . 9 Huang Yuanpeng . . 10 Acton Thomas . . 11 Rost B. . . 12 Montelione Gaetano T. . stop_ _BMRB_accession_number 16101 _BMRB_flat_file_name bmr16101.str _Entry_type new _Submission_date 2008-12-31 _Accession_date 2008-12-31 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'O64736_ARATH protein' loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 560 '13C chemical shifts' 342 '15N chemical shifts' 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'edit entity/assembly name' 2009-06-01 update BMRB 'added time domain data' 2009-02-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_NESG_MEGA_target_AR3445A _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR solution structure of O64736 protein from Arabidopsis thaliana' _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 'G. V. T.' Swapna . . 2 Montelione Gaetano . . 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 AR3445A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AR3445A $entity stop_ _System_molecular_weight 9697.89 _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 AR3445A _Molecular_mass 9196.865 _Mol_thiol_state 'all free' _Details 'The first 10 residues of the sequence MGHHHHHHSH correspond to a N-terminal tag.' ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; MGHHHHHHSHSTIKLTVKFG GKSIPLSVSPDCTVKDLKSQ LQPITNVLPRGQKLIFKGKV LVETSTLKQSDVGSGAKLML MASQG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 SER 10 HIS 11 SER 12 THR 13 ILE 14 LYS 15 LEU 16 THR 17 VAL 18 LYS 19 PHE 20 GLY 21 GLY 22 LYS 23 SER 24 ILE 25 PRO 26 LEU 27 SER 28 VAL 29 SER 30 PRO 31 ASP 32 CYS 33 THR 34 VAL 35 LYS 36 ASP 37 LEU 38 LYS 39 SER 40 GLN 41 LEU 42 GLN 43 PRO 44 ILE 45 THR 46 ASN 47 VAL 48 LEU 49 PRO 50 ARG 51 GLY 52 GLN 53 LYS 54 LEU 55 ILE 56 PHE 57 LYS 58 GLY 59 LYS 60 VAL 61 LEU 62 VAL 63 GLU 64 THR 65 SER 66 THR 67 LEU 68 LYS 69 GLN 70 SER 71 ASP 72 VAL 73 GLY 74 SER 75 GLY 76 ALA 77 LYS 78 LEU 79 MET 80 LEU 81 MET 82 ALA 83 SER 84 GLN 85 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2KD0 "Nmr Solution Structure Of O64736 Protein From Arabidopsis Thaliana. Northeast Structural Genomics Consortium Mega Target Ar3445" 100.00 85 100.00 100.00 7.35e-52 GB AAC16962 "putative unknown protein, leucine-rich repeat [Arabidopsis thaliana]" 88.24 902 100.00 100.00 9.72e-40 GB AEC08345 "uncharacterized protein AT2G30105 [Arabidopsis thaliana]" 90.59 367 97.40 98.70 1.33e-41 GB EFH55508 "ubiquitin family protein [Arabidopsis lyrata subsp. lyrata]" 88.24 900 97.33 97.33 2.40e-37 REF NP_001189636 "uncharacterized protein [Arabidopsis thaliana]" 90.59 367 97.40 98.70 1.33e-41 REF XP_002879249 "ubiquitin family protein [Arabidopsis lyrata subsp. lyrata]" 88.24 900 97.33 97.33 2.40e-37 SP P0C895 "RecName: Full=LRR repeats and ubiquitin-like domain-containing protein At2g30105" 90.59 374 97.40 98.70 1.69e-41 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana 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 'BL21(DE3)+ Magic' 'pET 14-15C' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.8mM AR3445A protein in 200mM NaCl, 5mM CaCl2, DSS at pH 6.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.8 mM '[U-100% 13C; U-100% 15N]' CaCL2 5.0 mM 'natural abundance' NACL 200 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.8mM protein, 200mM NaCl, 5mM CaCl2' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.80 mM '[U-10% 13C; U-100% 15N]' CaCL2 5.0 mM 'natural abundance' NACL 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details 'NOESY ASSIGNMENTS' save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.4.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ 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_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 2.0.6 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 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 Bruker _Model Avance _Field_strength 800 _Details 'Equipped with cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Equipped with cryoprobe' 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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHANH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_NMR_spectrometer_expt_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 . K pH 6.5 . pH pressure 1.0 . atm 'ionic strength' 205 . M stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 . K pH 6.5 . pH pressure 1.0 . atm 'ionic strength' 205 . M 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000 DSS C 13 'methyl protons' ppm 0.0 internal indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 internal 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 $AutoAssign $NMRPipe $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCO' '3D HBHANH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name AR3445A _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 10 10 HIS HA H 4.506 0.05 1 2 10 10 HIS HB2 H 1.953 0.05 2 3 10 10 HIS HB3 H 2.094 0.05 2 4 10 10 HIS C C 176.04 0.5 1 5 10 10 HIS CA C 55.85 0.5 1 6 10 10 HIS CB C 33.25 0.5 1 7 11 11 SER H H 8.462 0.05 1 8 11 11 SER HA H 4.516 0.05 1 9 11 11 SER HB2 H 3.881 0.05 2 10 11 11 SER C C 174.05 0.5 1 11 11 11 SER CA C 59.054 0.5 1 12 11 11 SER CB C 63.85 0.5 1 13 11 11 SER N N 117.9 0.5 1 14 12 12 THR H H 7.923 0.05 1 15 12 12 THR HA H 4.581 0.05 1 16 12 12 THR HB H 3.945 0.05 1 17 12 12 THR HG2 H 1.002 0.05 1 18 12 12 THR C C 174.14 0.5 1 19 12 12 THR CA C 61.245 0.5 1 20 12 12 THR CB C 71.94 0.5 1 21 12 12 THR CG2 C 22.021 0.5 1 22 12 12 THR N N 112.783 0.5 1 23 13 13 ILE H H 9.201 0.05 1 24 13 13 ILE HA H 4.532 0.05 1 25 13 13 ILE HB H 1.595 0.05 1 26 13 13 ILE HD1 H 0.622 0.05 1 27 13 13 ILE HG12 H 0.862 0.05 2 28 13 13 ILE HG13 H 1.345 0.05 2 29 13 13 ILE HG2 H 0.871 0.05 1 30 13 13 ILE C C 173.93 0.5 1 31 13 13 ILE CA C 59.72 0.5 1 32 13 13 ILE CB C 41.597 0.5 1 33 13 13 ILE CD1 C 14.07 0.5 1 34 13 13 ILE CG1 C 26.04 0.5 1 35 13 13 ILE CG2 C 18.84 0.5 1 36 13 13 ILE N N 117.602 0.5 1 37 14 14 LYS H H 8.077 0.05 1 38 14 14 LYS HA H 5.11 0.05 1 39 14 14 LYS HB2 H 1.886 0.05 2 40 14 14 LYS HB3 H 1.668 0.05 2 41 14 14 LYS HD2 H 1.613 0.05 2 42 14 14 LYS HD3 H 1.613 0.05 2 43 14 14 LYS HE2 H 2.908 0.05 2 44 14 14 LYS HE3 H 2.908 0.05 2 45 14 14 LYS HG2 H 1.44 0.05 2 46 14 14 LYS HG3 H 1.37 0.05 2 47 14 14 LYS C C 175.36 0.5 1 48 14 14 LYS CA C 55.20 0.5 1 49 14 14 LYS CB C 33.13 0.5 1 50 14 14 LYS CD C 29.806 0.5 1 51 14 14 LYS CE C 42.59 0.5 1 52 14 14 LYS CG C 24.95 0.5 1 53 14 14 LYS N N 122.699 0.5 1 54 15 15 LEU H H 8.953 0.05 1 55 15 15 LEU HA H 5.025 0.05 1 56 15 15 LEU HB2 H 1.626 0.05 2 57 15 15 LEU HB3 H 1.548 0.05 2 58 15 15 LEU HD1 H 0.562 0.05 2 59 15 15 LEU HD2 H 0.614 0.05 2 60 15 15 LEU HG H 1.502 0.05 1 61 15 15 LEU C C 176.4 0.5 1 62 15 15 LEU CA C 53.62 0.5 1 63 15 15 LEU CB C 45.38 0.5 1 64 15 15 LEU CD1 C 26.86 0.5 2 65 15 15 LEU CD2 C 26.15 0.5 2 66 15 15 LEU CG C 26.36 0.5 1 67 15 15 LEU N N 121.650 0.5 1 68 16 16 THR H H 8.412 0.05 1 69 16 16 THR HA H 5.075 0.05 1 70 16 16 THR HB H 3.860 0.05 1 71 16 16 THR HG2 H 1.055 0.05 1 72 16 16 THR C C 173.07 0.5 1 73 16 16 THR CA C 61.38 0.5 1 74 16 16 THR CB C 71.70 0.5 1 75 16 16 THR CG2 C 21.83 0.5 1 76 16 16 THR N N 114.701 0.5 1 77 17 17 VAL H H 9.083 0.05 1 78 17 17 VAL HA H 4.600 0.05 1 79 17 17 VAL HB H 1.953 0.05 1 80 17 17 VAL HG1 H 0.818 0.05 2 81 17 17 VAL HG2 H 0.737 0.05 2 82 17 17 VAL C C 174.57 0.5 1 83 17 17 VAL CA C 61.005 0.5 1 84 17 17 VAL CB C 33.6 0.5 1 85 17 17 VAL CG1 C 21.710 0.5 2 86 17 17 VAL CG2 C 22.310 0.5 2 87 17 17 VAL N N 125.565 0.5 1 88 18 18 LYS H H 9.183 0.05 1 89 18 18 LYS HA H 5.156 0.05 1 90 18 18 LYS HB2 H 1.883 0.05 2 91 18 18 LYS HB3 H 2.040 0.05 2 92 18 18 LYS HD2 H 1.622 0.05 2 93 18 18 LYS HD3 H 1.622 0.05 2 94 18 18 LYS HE2 H 2.939 0.05 2 95 18 18 LYS HE3 H 2.939 0.05 2 96 18 18 LYS HG2 H 1.43 0.05 2 97 18 18 LYS HG3 H 1.43 0.05 2 98 18 18 LYS C C 175.15 0.5 1 99 18 18 LYS CA C 54.63 0.5 1 100 18 18 LYS CB C 33.217 0.5 1 101 18 18 LYS CD C 29.29 0.5 1 102 18 18 LYS CE C 42.53 0.5 1 103 18 18 LYS CG C 24.73 0.5 1 104 18 18 LYS N N 129.200 0.5 1 105 19 19 PHE H H 8.927 0.05 1 106 19 19 PHE HA H 5.377 0.05 1 107 19 19 PHE HB2 H 2.857 0.05 2 108 19 19 PHE HB3 H 2.948 0.05 2 109 19 19 PHE HD1 H 7.319 0.05 1 110 19 19 PHE HD2 H 7.319 0.05 1 111 19 19 PHE HE1 H 7.319 0.05 1 112 19 19 PHE HE2 H 7.319 0.05 1 113 19 19 PHE C C 175.85 0.5 1 114 19 19 PHE CA C 55.33 0.5 1 115 19 19 PHE CB C 41.69 0.5 1 116 19 19 PHE CD1 C 131.4 0.5 1 117 19 19 PHE CD2 C 131.4 0.5 1 118 19 19 PHE CE1 C 130.7 0.5 1 119 19 19 PHE CE2 C 130.7 0.5 1 120 19 19 PHE N N 126.659 0.5 1 121 19 19 PHE CZ C 130.500 0.5 1 122 19 19 PHE HZ H 7.250 0.05 1 123 20 20 GLY H H 9.275 0.05 1 124 20 20 GLY HA2 H 3.580 0.05 2 125 20 20 GLY HA3 H 3.578 0.05 2 126 20 20 GLY C C 175.09 0.5 1 127 20 20 GLY CA C 47.07 0.5 1 128 20 20 GLY N N 119.629 0.5 1 129 21 21 GLY H H 8.819 0.05 1 130 21 21 GLY HA2 H 3.942 0.05 2 131 21 21 GLY HA3 H 3.942 0.05 2 132 21 21 GLY C C 173.89 0.5 1 133 21 21 GLY CA C 45.29 0.5 1 134 21 21 GLY N N 111.500 0.5 1 135 22 22 LYS H H 7.975 0.05 1 136 22 22 LYS HA H 4.616 0.05 1 137 22 22 LYS HB2 H 1.975 0.05 2 138 22 22 LYS HB3 H 1.975 0.05 2 139 22 22 LYS HD2 H 1.743 0.05 2 140 22 22 LYS HD3 H 1.743 0.05 2 141 22 22 LYS HE2 H 3.03 0.05 2 142 22 22 LYS HE3 H 3.03 0.05 2 143 22 22 LYS HG2 H 1.43 0.05 2 144 22 22 LYS HG3 H 1.506 0.05 2 145 22 22 LYS C C 175.45 0.5 1 146 22 22 LYS CA C 55.514 0.5 1 147 22 22 LYS CB C 34.79 0.5 1 148 22 22 LYS CD C 29.34 0.5 1 149 22 22 LYS CE C 42.643 0.5 1 150 22 22 LYS CG C 25.500 0.5 1 151 22 22 LYS N N 121.832 0.5 1 152 23 23 SER H H 8.722 0.05 1 153 23 23 SER HA H 4.841 0.05 1 154 23 23 SER HB2 H 3.645 0.05 2 155 23 23 SER HB3 H 3.720 0.05 2 156 23 23 SER C C 173.91 0.5 1 157 23 23 SER CA C 58.344 0.5 1 158 23 23 SER CB C 64.237 0.5 1 159 23 23 SER N N 119.004 0.5 1 160 24 24 ILE H H 9.444 0.05 1 161 24 24 ILE HA H 4.502 0.05 1 162 24 24 ILE HB H 2.024 0.05 1 163 24 24 ILE HD1 H 0.77 0.05 1 164 24 24 ILE HG12 H 1.05 0.05 2 165 24 24 ILE HG13 H 1.61 0.05 2 166 24 24 ILE HG2 H 0.8297 0.05 1 167 24 24 ILE C C 173.59 0.5 1 168 24 24 ILE CA C 59.145 0.5 1 169 24 24 ILE CB C 40.62 0.5 1 170 24 24 ILE CD1 C 14.82 0.5 1 171 24 24 ILE CG1 C 27.366 0.5 1 172 24 24 ILE CG2 C 17.75 0.5 1 173 24 24 ILE N N 129.205 0.5 1 174 25 25 PRO HA H 5.179 0.05 1 175 25 25 PRO HB2 H 2.181 0.05 2 176 25 25 PRO HB3 H 1.969 0.05 2 177 25 25 PRO HD2 H 3.97 0.05 2 178 25 25 PRO HD3 H 3.88 0.05 2 179 25 25 PRO HG2 H 2.272 0.05 2 180 25 25 PRO HG3 H 2.053 0.05 2 181 25 25 PRO C C 176.75 0.5 1 182 25 25 PRO CA C 61.74 0.5 1 183 25 25 PRO CB C 32.01 0.5 1 184 25 25 PRO CD C 50.85 0.5 1 185 25 25 PRO CG C 26.85 0.5 1 186 26 26 LEU H H 8.720 0.05 1 187 26 26 LEU HA H 4.731 0.05 1 188 26 26 LEU HB2 H 1.319 0.05 2 189 26 26 LEU HB3 H 1.318 0.05 2 190 26 26 LEU HD1 H 0.7538 0.05 2 191 26 26 LEU HD2 H 0.641 0.05 2 192 26 26 LEU HG H 1.477 0.05 1 193 26 26 LEU C C 175.45 0.5 1 194 26 26 LEU CA C 54.731 0.5 1 195 26 26 LEU CB C 47.766 0.5 1 196 26 26 LEU CD1 C 23.870 0.5 2 197 26 26 LEU CD2 C 26.75 0.5 2 198 26 26 LEU CG C 27.134 0.5 1 199 26 26 LEU N N 122.986 0.5 1 200 27 27 SER H H 8.404 0.05 1 201 27 27 SER HA H 5.504 0.05 1 202 27 27 SER HB2 H 3.641 0.05 2 203 27 27 SER HB3 H 3.642 0.05 2 204 27 27 SER C C 174.498 0.5 1 205 27 27 SER CA C 57.00 0.5 1 206 27 27 SER CB C 63.85 0.5 1 207 27 27 SER N N 118.151 0.5 1 208 28 28 VAL H H 8.743 0.05 1 209 28 28 VAL HA H 4.792 0.05 1 210 28 28 VAL HB H 2.192 0.05 1 211 28 28 VAL HG1 H 0.792 0.05 2 212 28 28 VAL HG2 H 0.602 0.05 2 213 28 28 VAL C C 174.25 0.5 1 214 28 28 VAL CA C 58.792 0.5 1 215 28 28 VAL CB C 36.600 0.5 1 216 28 28 VAL CG1 C 22.605 0.5 2 217 28 28 VAL CG2 C 19.36 0.5 2 218 28 28 VAL N N 118.097 0.5 1 219 29 29 SER H H 8.694 0.05 1 220 29 29 SER HA H 4.960 0.05 1 221 29 29 SER HB2 H 4.127 0.05 2 222 29 29 SER HB3 H 3.809 0.05 2 223 29 29 SER C C 175.159 0.5 1 224 29 29 SER CA C 55.925 0.5 1 225 29 29 SER CB C 64.08 0.5 1 226 29 29 SER N N 116.965 0.5 1 227 30 30 PRO HA H 4.277 0.05 1 228 30 30 PRO HB2 H 1.914 0.05 2 229 30 30 PRO HB3 H 2.259 0.05 2 230 30 30 PRO HD2 H 3.973 0.05 2 231 30 30 PRO HD3 H 3.973 0.05 2 232 30 30 PRO HG2 H 1.993 0.05 2 233 30 30 PRO HG3 H 1.993 0.05 2 234 30 30 PRO C C 175.705 0.5 1 235 30 30 PRO CA C 64.825 0.5 1 236 30 30 PRO CB C 32.074 0.5 1 237 30 30 PRO CD C 50.80 0.5 1 238 30 30 PRO CG C 27.52 0.5 1 239 31 31 ASP H H 7.818 0.05 1 240 31 31 ASP HA H 4.725 0.05 1 241 31 31 ASP HB2 H 2.861 0.05 2 242 31 31 ASP HB3 H 2.433 0.05 2 243 31 31 ASP C C 175.04 0.5 1 244 31 31 ASP CA C 54.160 0.5 1 245 31 31 ASP CB C 41.590 0.5 1 246 31 31 ASP N N 114.503 0.5 1 247 32 32 CYS H H 7.657 0.05 1 248 32 32 CYS HA H 4.483 0.05 1 249 32 32 CYS HB2 H 2.955 0.05 2 250 32 32 CYS HB3 H 3.114 0.05 2 251 32 32 CYS C C 174.805 0.5 1 252 32 32 CYS CA C 59.51 0.5 1 253 32 32 CYS CB C 28.010 0.5 1 254 32 32 CYS N N 119.852 0.5 1 255 33 33 THR H H 8.992 0.05 1 256 33 33 THR HA H 4.861 0.05 1 257 33 33 THR HB H 4.554 0.05 1 258 33 33 THR HG2 H 1.279 0.05 1 259 33 33 THR C C 176.35 0.5 1 260 33 33 THR CA C 61.165 0.5 1 261 33 33 THR CB C 71.968 0.5 1 262 33 33 THR CG2 C 22.709 0.5 1 263 33 33 THR N N 115.278 0.5 1 264 34 34 VAL H H 8.558 0.05 1 265 34 34 VAL HA H 3.384 0.05 1 266 34 34 VAL HB H 2.401 0.05 1 267 34 34 VAL HG1 H 0.812 0.05 2 268 34 34 VAL HG2 H 0.716 0.05 2 269 34 34 VAL C C 177.88 0.5 1 270 34 34 VAL CA C 67.05 0.5 1 271 34 34 VAL CB C 31.303 0.5 1 272 34 34 VAL CG1 C 24.38 0.5 2 273 34 34 VAL CG2 C 21.15 0.5 2 274 34 34 VAL N N 123.274 0.5 1 275 35 35 LYS H H 8.316 0.05 1 276 35 35 LYS HA H 3.758 0.05 1 277 35 35 LYS HB2 H 1.785 0.05 2 278 35 35 LYS HB3 H 1.785 0.05 2 279 35 35 LYS HD2 H 1.627 0.05 2 280 35 35 LYS HD3 H 1.627 0.05 2 281 35 35 LYS HE2 H 2.942 0.05 2 282 35 35 LYS HE3 H 2.942 0.05 2 283 35 35 LYS HG2 H 1.414 0.05 2 284 35 35 LYS HG3 H 1.414 0.05 2 285 35 35 LYS C C 178.18 0.5 1 286 35 35 LYS CA C 60.812 0.5 1 287 35 35 LYS CB C 32.61 0.5 1 288 35 35 LYS CD C 29.96 0.5 1 289 35 35 LYS CE C 42.47 0.5 1 290 35 35 LYS CG C 24.74 0.5 1 291 35 35 LYS N N 119.813 0.5 1 292 36 36 ASP H H 7.959 0.05 1 293 36 36 ASP HA H 4.414 0.05 1 294 36 36 ASP HB2 H 3.047 0.05 2 295 36 36 ASP HB3 H 2.716 0.05 2 296 36 36 ASP C C 179.395 0.5 1 297 36 36 ASP CA C 57.360 0.5 1 298 36 36 ASP CB C 40.350 0.5 1 299 36 36 ASP N N 120.728 0.5 1 300 37 37 LEU H H 8.147 0.05 1 301 37 37 LEU HA H 3.976 0.05 1 302 37 37 LEU HB2 H 1.459 0.05 2 303 37 37 LEU HB3 H 1.951 0.05 2 304 37 37 LEU HD1 H 0.655 0.05 2 305 37 37 LEU HD2 H 0.7497 0.05 2 306 37 37 LEU HG H 1.48 0.05 1 307 37 37 LEU C C 178.63 0.5 1 308 37 37 LEU CA C 58.21 0.5 1 309 37 37 LEU CB C 41.470 0.5 1 310 37 37 LEU CD1 C 26.78 0.5 2 311 37 37 LEU CD2 C 24.58 0.5 2 312 37 37 LEU CG C 27.272 0.5 1 313 37 37 LEU N N 123.841 0.5 1 314 38 38 LYS H H 8.308 0.05 1 315 38 38 LYS HA H 4.505 0.05 1 316 38 38 LYS HB2 H 1.33 0.05 2 317 38 38 LYS HB3 H 2.097 0.05 2 318 38 38 LYS HD2 H 1.63 0.05 2 319 38 38 LYS HD3 H 1.736 0.05 2 320 38 38 LYS HE2 H 2.692 0.05 2 321 38 38 LYS HE3 H 2.692 0.05 2 322 38 38 LYS HG2 H 1.357 0.05 2 323 38 38 LYS HG3 H 1.66 0.05 2 324 38 38 LYS C C 180.78 0.5 1 325 38 38 LYS CA C 59.91 0.5 1 326 38 38 LYS CB C 34.27 0.5 1 327 38 38 LYS CD C 31.00 0.5 1 328 38 38 LYS CE C 43.03 0.5 1 329 38 38 LYS CG C 25.85 0.5 1 330 38 38 LYS N N 117.736 0.5 1 331 39 39 SER H H 7.952 0.05 1 332 39 39 SER HA H 4.23 0.05 1 333 39 39 SER HB2 H 4.10 0.05 2 334 39 39 SER HB3 H 4.036 0.05 2 335 39 39 SER C C 177.24 0.5 1 336 39 39 SER CA C 62.44 0.5 1 337 39 39 SER CB C 62.67 0.5 1 338 39 39 SER N N 115.1 0.5 1 339 40 40 GLN H H 7.899 0.05 1 340 40 40 GLN HA H 4.125 0.05 1 341 40 40 GLN HB2 H 2.198 0.05 2 342 40 40 GLN HB3 H 2.198 0.05 2 343 40 40 GLN HE21 H 6.45 0.05 2 344 40 40 GLN HE22 H 7.204 0.05 2 345 40 40 GLN HG2 H 2.542 0.05 2 346 40 40 GLN HG3 H 2.310 0.05 2 347 40 40 GLN C C 178.33 0.5 1 348 40 40 GLN CA C 59.045 0.5 1 349 40 40 GLN CB C 28.893 0.5 1 350 40 40 GLN CG C 34.44 0.5 1 351 40 40 GLN N N 121.6 0.5 1 352 40 40 GLN NE2 N 109.1 0.5 1 353 41 41 LEU H H 8.010 0.05 1 354 41 41 LEU HA H 4.13 0.05 1 355 41 41 LEU HB2 H 2.243 0.05 2 356 41 41 LEU HB3 H 1.047 0.05 2 357 41 41 LEU HD1 H 0.733 0.05 2 358 41 41 LEU HD2 H 0.7886 0.05 2 359 41 41 LEU HG H 1.68 0.05 1 360 41 41 LEU C C 179.98 0.5 1 361 41 41 LEU CA C 56.472 0.5 1 362 41 41 LEU CB C 42.66 0.5 1 363 41 41 LEU CD1 C 23.637 0.5 2 364 41 41 LEU CD2 C 27.16 0.5 2 365 41 41 LEU CG C 27.43 0.5 1 366 41 41 LEU N N 116.657 0.5 1 367 42 42 GLN H H 7.903 0.05 1 368 42 42 GLN HA H 4.18 0.05 1 369 42 42 GLN HB2 H 2.423 0.05 2 370 42 42 GLN HB3 H 1.896 0.05 2 371 42 42 GLN HE21 H 7.499 0.05 2 372 42 42 GLN HE22 H 6.873 0.05 2 373 42 42 GLN HG2 H 2.205 0.05 2 374 42 42 GLN HG3 H 2.378 0.05 2 375 42 42 GLN C C 174.35 0.5 1 376 42 42 GLN CA C 61.3 0.5 1 377 42 42 GLN CB C 25.25 0.5 1 378 42 42 GLN CG C 33.14 0.5 1 379 42 42 GLN N N 125.104 0.5 1 380 42 42 GLN NE2 N 110.3 0.5 1 381 43 43 PRO HA H 4.410 0.05 1 382 43 43 PRO HB2 H 1.879 0.05 2 383 43 43 PRO HB3 H 2.296 0.05 2 384 43 43 PRO HD2 H 3.652 0.05 2 385 43 43 PRO HD3 H 3.913 0.05 2 386 43 43 PRO HG2 H 2.2052 0.05 2 387 43 43 PRO HG3 H 1.994 0.05 2 388 43 43 PRO C C 177.27 0.5 1 389 43 43 PRO CA C 65.13 0.5 1 390 43 43 PRO CB C 31.208 0.5 1 391 43 43 PRO CD C 50.18 0.5 1 392 43 43 PRO CG C 28.180 0.5 1 393 44 44 ILE H H 6.568 0.05 1 394 44 44 ILE HA H 3.959 0.05 1 395 44 44 ILE HB H 1.734 0.05 1 396 44 44 ILE HD1 H 0.9201 0.05 1 397 44 44 ILE HG12 H 1.153 0.05 2 398 44 44 ILE HG13 H 1.699 0.05 2 399 44 44 ILE HG2 H 0.96 0.05 1 400 44 44 ILE C C 177.06 0.5 1 401 44 44 ILE CA C 63.67 0.5 1 402 44 44 ILE CB C 40.27 0.5 1 403 44 44 ILE CD1 C 14.03 0.5 1 404 44 44 ILE CG1 C 28.36 0.5 1 405 44 44 ILE CG2 C 17.59 0.5 1 406 44 44 ILE N N 114.765 0.5 1 407 45 45 THR H H 7.826 0.05 1 408 45 45 THR HA H 4.202 0.05 1 409 45 45 THR HB H 3.617 0.05 1 410 45 45 THR HG2 H 0.99 0.05 1 411 45 45 THR C C 174.99 0.5 1 412 45 45 THR CA C 62.696 0.5 1 413 45 45 THR CB C 71.682 0.5 1 414 45 45 THR CG2 C 22.193 0.5 1 415 45 45 THR N N 107.323 0.5 1 416 46 46 ASN H H 8.660 0.05 1 417 46 46 ASN HA H 4.381 0.05 1 418 46 46 ASN HB2 H 2.906 0.05 2 419 46 46 ASN HB3 H 3.164 0.05 2 420 46 46 ASN HD21 H 7.567 0.05 2 421 46 46 ASN HD22 H 6.843 0.05 2 422 46 46 ASN C C 173.90 0.5 1 423 46 46 ASN CA C 54.89 0.5 1 424 46 46 ASN CB C 38.207 0.5 1 425 46 46 ASN N N 117.586 0.5 1 426 46 46 ASN ND2 N 112.6 0.5 1 427 47 47 VAL H H 7.517 0.05 1 428 47 47 VAL HA H 4.134 0.05 1 429 47 47 VAL HB H 1.609 0.05 1 430 47 47 VAL HG1 H 0.711 0.05 2 431 47 47 VAL HG2 H 0.922 0.05 2 432 47 47 VAL C C 176.14 0.5 1 433 47 47 VAL CA C 61.763 0.5 1 434 47 47 VAL CB C 32.925 0.5 1 435 47 47 VAL CG1 C 21.73 0.5 2 436 47 47 VAL CG2 C 21.90 0.5 2 437 47 47 VAL N N 119.901 0.5 1 438 48 48 LEU H H 8.650 0.05 1 439 48 48 LEU HA H 4.194 0.05 1 440 48 48 LEU HB2 H 1.612 0.05 2 441 48 48 LEU HB3 H 1.612 0.05 2 442 48 48 LEU HD1 H 0.901 0.05 2 443 48 48 LEU HD2 H 0.9375 0.05 2 444 48 48 LEU HG H 1.798 0.05 1 445 48 48 LEU C C 177.11 0.5 1 446 48 48 LEU CA C 54.491 0.5 1 447 48 48 LEU CB C 41.171 0.5 1 448 48 48 LEU CD1 C 23.1 0.5 2 449 48 48 LEU CD2 C 25.38 0.5 2 450 48 48 LEU CG C 27.38 0.5 1 451 48 48 LEU N N 128.467 0.5 1 452 49 49 PRO HA H 3.923 0.05 1 453 49 49 PRO HB2 H 2.035 0.05 2 454 49 49 PRO HB3 H 2.210 0.05 2 455 49 49 PRO HD2 H 3.776 0.05 2 456 49 49 PRO HD3 H 3.693 0.05 2 457 49 49 PRO HG2 H 2.217 0.05 2 458 49 49 PRO HG3 H 1.594 0.05 2 459 49 49 PRO C C 178.43 0.5 1 460 49 49 PRO CA C 67.00 0.5 1 461 49 49 PRO CB C 32.456 0.5 1 462 49 49 PRO CD C 50.15 0.5 1 463 49 49 PRO CG C 27.83 0.5 1 464 50 50 ARG H H 8.331 0.05 1 465 50 50 ARG HA H 4.239 0.05 1 466 50 50 ARG HB2 H 1.891 0.05 2 467 50 50 ARG HB3 H 1.777 0.05 2 468 50 50 ARG HD2 H 3.186 0.05 2 469 50 50 ARG HD3 H 3.186 0.05 2 470 50 50 ARG HG2 H 1.55 0.05 2 471 50 50 ARG HG3 H 1.62 0.05 2 472 50 50 ARG C C 176.94 0.5 1 473 50 50 ARG CA C 58.13 0.5 1 474 50 50 ARG CB C 29.20 0.5 1 475 50 50 ARG CD C 43.476 0.5 1 476 50 50 ARG CG C 26.59 0.5 1 477 50 50 ARG N N 114.5 0.5 1 478 51 51 GLY H H 8.199 0.05 1 479 51 51 GLY HA2 H 3.605 0.05 2 480 51 51 GLY HA3 H 4.335 0.05 2 481 51 51 GLY C C 173.34 0.5 1 482 51 51 GLY CA C 44.75 0.5 1 483 51 51 GLY N N 107.942 0.5 1 484 52 52 GLN H H 7.475 0.05 1 485 52 52 GLN HA H 4.315 0.05 1 486 52 52 GLN HB2 H 1.820 0.05 2 487 52 52 GLN HB3 H 1.870 0.05 2 488 52 52 GLN HE21 H 6.197 0.05 2 489 52 52 GLN HE22 H 6.615 0.05 2 490 52 52 GLN HG2 H 1.568 0.05 2 491 52 52 GLN HG3 H 2.363 0.05 2 492 52 52 GLN C C 175.77 0.5 1 493 52 52 GLN CA C 56.023 0.5 1 494 52 52 GLN CB C 31.494 0.5 1 495 52 52 GLN CG C 33.32 0.5 1 496 52 52 GLN N N 119.769 0.5 1 497 52 52 GLN NE2 N 101.3 0.5 1 498 53 53 LYS H H 8.586 0.05 1 499 53 53 LYS HA H 4.50 0.05 1 500 53 53 LYS HB2 H 1.717 0.05 2 501 53 53 LYS HB3 H 1.717 0.05 2 502 53 53 LYS HD2 H 1.745 0.05 2 503 53 53 LYS HD3 H 1.745 0.05 2 504 53 53 LYS HE2 H 3.06 0.05 2 505 53 53 LYS HE3 H 3.06 0.05 2 506 53 53 LYS HG2 H 1.258 0.05 2 507 53 53 LYS HG3 H 1.258 0.05 2 508 53 53 LYS C C 174.08 0.5 1 509 53 53 LYS CA C 55.95 0.5 1 510 53 53 LYS CB C 34.69 0.5 1 511 53 53 LYS CD C 29.97 0.5 1 512 53 53 LYS CE C 42.472 0.5 1 513 53 53 LYS CG C 25.16 0.5 1 514 53 53 LYS N N 123.759 0.5 1 515 54 54 LEU H H 8.90 0.05 1 516 54 54 LEU HA H 5.271 0.05 1 517 54 54 LEU HB2 H 1.178 0.05 2 518 54 54 LEU HB3 H 1.657 0.05 2 519 54 54 LEU HD1 H 0.766 0.05 2 520 54 54 LEU HD2 H 0.766 0.05 2 521 54 54 LEU HG H 1.483 0.05 1 522 54 54 LEU C C 174.94 0.5 1 523 54 54 LEU CA C 53.25 0.5 1 524 54 54 LEU CB C 45.042 0.5 1 525 54 54 LEU CD1 C 24.91 0.5 2 526 54 54 LEU CD2 C 27.4 0.5 2 527 54 54 LEU CG C 27.28 0.5 1 528 54 54 LEU N N 126.2 0.5 1 529 55 55 ILE H H 9.33 0.05 1 530 55 55 ILE HA H 4.886 0.05 1 531 55 55 ILE HB H 1.775 0.05 1 532 55 55 ILE HD1 H 0.763 0.05 1 533 55 55 ILE HG12 H 1.076 0.05 2 534 55 55 ILE HG13 H 1.427 0.05 2 535 55 55 ILE HG2 H 0.758 0.05 1 536 55 55 ILE C C 175.623 0.5 1 537 55 55 ILE CA C 59.402 0.5 1 538 55 55 ILE CB C 40.27 0.5 1 539 55 55 ILE CD1 C 13.57 0.5 1 540 55 55 ILE CG1 C 28.30 0.5 1 541 55 55 ILE CG2 C 17.75 0.5 1 542 55 55 ILE N N 123.589 0.5 1 543 56 56 PHE H H 9.241 0.05 1 544 56 56 PHE HA H 5.212 0.05 1 545 56 56 PHE HB2 H 2.889 0.05 2 546 56 56 PHE HB3 H 2.964 0.05 2 547 56 56 PHE HD1 H 7.395 0.05 1 548 56 56 PHE HD2 H 7.395 0.05 1 549 56 56 PHE HE1 H 7.511 0.05 1 550 56 56 PHE HE2 H 7.511 0.05 1 551 56 56 PHE C C 174.6 0.5 1 552 56 56 PHE CA C 55.936 0.5 1 553 56 56 PHE CB C 42.83 0.5 1 554 56 56 PHE CD1 C 132.0 0.5 1 555 56 56 PHE CD2 C 132.0 0.5 1 556 56 56 PHE CE1 C 132.0 0.5 1 557 56 56 PHE CE2 C 132.0 0.5 1 558 56 56 PHE N N 127.423 0.5 1 559 56 56 PHE CZ C 130.400 0.5 1 560 56 56 PHE HZ H 7.470 0.05 1 561 57 57 LYS H H 9.307 0.05 1 562 57 57 LYS HA H 3.630 0.05 1 563 57 57 LYS HB2 H 1.292 0.05 2 564 57 57 LYS HB3 H 1.641 0.05 2 565 57 57 LYS HD2 H 1.31 0.05 2 566 57 57 LYS HD3 H 1.382 0.05 2 567 57 57 LYS HE2 H 2.773 0.05 2 568 57 57 LYS HE3 H 2.843 0.05 2 569 57 57 LYS HG2 H 0.721 0.05 2 570 57 57 LYS HG3 H 0.142 0.05 2 571 57 57 LYS C C 176.62 0.5 1 572 57 57 LYS CA C 57.495 0.5 1 573 57 57 LYS CB C 30.10 0.5 1 574 57 57 LYS CD C 29.65 0.5 1 575 57 57 LYS CE C 42.06 0.5 1 576 57 57 LYS CG C 24.533 0.5 1 577 57 57 LYS N N 128.612 0.5 1 578 58 58 GLY H H 8.288 0.05 1 579 58 58 GLY HA2 H 3.487 0.05 2 580 58 58 GLY HA3 H 4.098 0.05 2 581 58 58 GLY C C 173.568 0.5 1 582 58 58 GLY CA C 45.475 0.5 1 583 58 58 GLY N N 102.757 0.5 1 584 59 59 LYS H H 7.90 0.05 1 585 59 59 LYS HA H 4.667 0.05 1 586 59 59 LYS HB2 H 1.879 0.05 2 587 59 59 LYS HB3 H 1.879 0.05 2 588 59 59 LYS HD2 H 1.746 0.05 2 589 59 59 LYS HD3 H 1.746 0.05 2 590 59 59 LYS HE2 H 3.062 0.05 2 591 59 59 LYS HE3 H 3.062 0.05 2 592 59 59 LYS HG2 H 1.414 0.05 2 593 59 59 LYS HG3 H 1.475 0.05 2 594 59 59 LYS C C 174.83 0.5 1 595 59 59 LYS CA C 55.222 0.5 1 596 59 59 LYS CB C 35.01 0.5 1 597 59 59 LYS CD C 29.67 0.5 1 598 59 59 LYS CE C 42.57 0.5 1 599 59 59 LYS CG C 24.800 0.5 1 600 59 59 LYS N N 121.753 0.5 1 601 60 60 VAL H H 8.587 0.05 1 602 60 60 VAL HA H 4.209 0.05 1 603 60 60 VAL HB H 1.979 0.05 1 604 60 60 VAL HG1 H 0.993 0.05 2 605 60 60 VAL HG2 H 0.993 0.05 2 606 60 60 VAL C C 177.38 0.5 1 607 60 60 VAL CA C 63.080 0.5 1 608 60 60 VAL CB C 32.101 0.5 1 609 60 60 VAL CG1 C 22.10 0.5 2 610 60 60 VAL CG2 C 22.446 0.5 2 611 60 60 VAL N N 123.795 0.5 1 612 61 61 LEU H H 8.876 0.05 1 613 61 61 LEU HA H 4.430 0.05 1 614 61 61 LEU HB2 H 1.355 0.05 2 615 61 61 LEU HB3 H 1.696 0.05 2 616 61 61 LEU HD1 H 0.687 0.05 2 617 61 61 LEU HD2 H 0.99 0.05 2 618 61 61 LEU HG H 1.762 0.05 1 619 61 61 LEU C C 176.66 0.5 1 620 61 61 LEU CA C 54.76 0.5 1 621 61 61 LEU CB C 43.06 0.5 1 622 61 61 LEU CD1 C 26.55 0.5 2 623 61 61 LEU CD2 C 23.14 0.5 2 624 61 61 LEU CG C 26.923 0.5 1 625 61 61 LEU N N 129.083 0.5 1 626 62 62 VAL H H 8.759 0.05 1 627 62 62 VAL HA H 3.989 0.05 1 628 62 62 VAL HB H 2.091 0.05 1 629 62 62 VAL HG1 H 1.074 0.05 2 630 62 62 VAL HG2 H 1.074 0.05 2 631 62 62 VAL C C 178.39 0.5 1 632 62 62 VAL CA C 63.077 0.5 1 633 62 62 VAL CB C 32.44 0.5 1 634 62 62 VAL CG1 C 21.61 0.5 2 635 62 62 VAL CG2 C 21.61 0.5 2 636 62 62 VAL N N 124.193 0.5 1 637 63 63 GLU H H 8.806 0.05 1 638 63 63 GLU HA H 3.757 0.05 1 639 63 63 GLU HB2 H 2.134 0.05 2 640 63 63 GLU HB3 H 2.018 0.05 2 641 63 63 GLU HG2 H 2.152 0.05 2 642 63 63 GLU HG3 H 2.429 0.05 2 643 63 63 GLU C C 176.5 0.5 1 644 63 63 GLU CA C 60.509 0.5 1 645 63 63 GLU CB C 30.58 0.5 1 646 63 63 GLU CG C 37.65 0.5 1 647 63 63 GLU N N 125.296 0.5 1 648 64 64 THR H H 7.100 0.05 1 649 64 64 THR HA H 4.279 0.05 1 650 64 64 THR HB H 4.545 0.05 1 651 64 64 THR HG2 H 1.285 0.05 1 652 64 64 THR C C 175.29 0.5 1 653 64 64 THR CA C 61.466 0.5 1 654 64 64 THR CB C 68.84 0.5 1 655 64 64 THR CG2 C 22.24 0.5 1 656 64 64 THR N N 102.822 0.5 1 657 65 65 SER H H 7.749 0.05 1 658 65 65 SER HA H 4.676 0.05 1 659 65 65 SER HB2 H 3.865 0.05 2 660 65 65 SER HB3 H 3.865 0.05 2 661 65 65 SER C C 174.30 0.5 1 662 65 65 SER CA C 58.06 0.5 1 663 65 65 SER CB C 64.95 0.5 1 664 65 65 SER N N 117.966 0.5 1 665 66 66 THR H H 8.512 0.05 1 666 66 66 THR HA H 5.032 0.05 1 667 66 66 THR HB H 4.508 0.05 1 668 66 66 THR HG1 H 6.08 0.05 1 669 66 66 THR HG2 H 1.227 0.05 1 670 66 66 THR C C 177.3 0.5 1 671 66 66 THR CA C 60.20 0.5 1 672 66 66 THR CB C 71.55 0.5 1 673 66 66 THR CG2 C 22.17 0.5 1 674 66 66 THR N N 111.490 0.5 1 675 67 67 LEU H H 8.451 0.05 1 676 67 67 LEU HA H 3.753 0.05 1 677 67 67 LEU HB2 H 1.346 0.05 2 678 67 67 LEU HB3 H 1.949 0.05 2 679 67 67 LEU HD1 H 0.492 0.05 2 680 67 67 LEU HD2 H 0.737 0.05 2 681 67 67 LEU HG H 1.758 0.05 1 682 67 67 LEU C C 179.17 0.5 1 683 67 67 LEU CA C 59.234 0.5 1 684 67 67 LEU CB C 38.897 0.5 1 685 67 67 LEU CD1 C 21.49 0.5 2 686 67 67 LEU CD2 C 26.88 0.5 2 687 67 67 LEU CG C 26.68 0.5 1 688 67 67 LEU N N 122.302 0.5 1 689 68 68 LYS H H 8.313 0.05 1 690 68 68 LYS HA H 4.090 0.05 1 691 68 68 LYS HB2 H 1.72 0.05 2 692 68 68 LYS HB3 H 1.77 0.05 2 693 68 68 LYS HD2 H 1.669 0.05 2 694 68 68 LYS HD3 H 1.669 0.05 2 695 68 68 LYS HE2 H 2.93 0.05 2 696 68 68 LYS HE3 H 2.93 0.05 2 697 68 68 LYS HG2 H 1.392 0.05 2 698 68 68 LYS HG3 H 1.392 0.05 2 699 68 68 LYS C C 180.95 0.5 1 700 68 68 LYS CA C 59.62 0.5 1 701 68 68 LYS CB C 32.49 0.5 1 702 68 68 LYS CD C 29.29 0.5 1 703 68 68 LYS CE C 41.99 0.5 1 704 68 68 LYS CG C 24.494 0.5 1 705 68 68 LYS N N 120.066 0.5 1 706 69 69 GLN H H 8.019 0.05 1 707 69 69 GLN HA H 4.086 0.05 1 708 69 69 GLN HB2 H 2.098 0.05 2 709 69 69 GLN HB3 H 2.317 0.05 2 710 69 69 GLN HE21 H 6.902 0.05 2 711 69 69 GLN HE22 H 7.544 0.05 2 712 69 69 GLN HG2 H 2.464 0.05 2 713 69 69 GLN HG3 H 2.546 0.05 2 714 69 69 GLN C C 177.84 0.5 1 715 69 69 GLN CA C 58.26 0.5 1 716 69 69 GLN CB C 28.58 0.5 1 717 69 69 GLN CG C 34.38 0.5 1 718 69 69 GLN N N 119.594 0.5 1 719 69 69 GLN NE2 N 111.1 0.5 1 720 70 70 SER H H 7.544 0.05 1 721 70 70 SER HA H 4.517 0.05 1 722 70 70 SER HB2 H 4.064 0.05 2 723 70 70 SER HB3 H 3.834 0.05 2 724 70 70 SER C C 171.87 0.5 1 725 70 70 SER CA C 58.92 0.5 1 726 70 70 SER CB C 64.446 0.5 1 727 70 70 SER N N 114.028 0.5 1 728 71 71 ASP H H 7.882 0.05 1 729 71 71 ASP HA H 4.278 0.05 1 730 71 71 ASP HB2 H 2.808 0.05 2 731 71 71 ASP HB3 H 3.191 0.05 2 732 71 71 ASP C C 174.05 0.5 1 733 71 71 ASP CA C 55.66 0.5 1 734 71 71 ASP CB C 39.54 0.5 1 735 71 71 ASP N N 116.055 0.5 1 736 72 72 VAL H H 7.723 0.05 1 737 72 72 VAL HA H 3.285 0.05 1 738 72 72 VAL HB H 1.615 0.05 1 739 72 72 VAL HG1 H 0.328 0.05 2 740 72 72 VAL HG2 H -0.097 0.05 2 741 72 72 VAL C C 173.98 0.5 1 742 72 72 VAL CA C 62.744 0.5 1 743 72 72 VAL CB C 30.727 0.5 1 744 72 72 VAL CG1 C 22.29 0.5 2 745 72 72 VAL CG2 C 20.36 0.5 2 746 72 72 VAL N N 119.423 0.5 1 747 73 73 GLY H H 7.722 0.05 1 748 73 73 GLY HA2 H 3.59 0.05 2 749 73 73 GLY HA3 H 4.416 0.05 2 750 73 73 GLY C C 172.45 0.5 1 751 73 73 GLY CA C 42.82 0.5 1 752 73 73 GLY N N 114.445 0.5 1 753 74 74 SER H H 8.552 0.05 1 754 74 74 SER HA H 4.365 0.05 1 755 74 74 SER HB2 H 3.984 0.05 2 756 74 74 SER HB3 H 3.89 0.05 2 757 74 74 SER C C 177.24 0.5 1 758 74 74 SER CA C 60.42 0.5 1 759 74 74 SER CB C 63.35 0.5 1 760 74 74 SER N N 111.883 0.5 1 761 75 75 GLY H H 9.718 0.05 1 762 75 75 GLY HA2 H 3.693 0.05 2 763 75 75 GLY HA3 H 4.328 0.05 2 764 75 75 GLY C C 174.5 0.5 1 765 75 75 GLY CA C 44.99 0.5 1 766 75 75 GLY N N 115.986 0.5 1 767 76 76 ALA H H 7.939 0.05 1 768 76 76 ALA HA H 4.363 0.05 1 769 76 76 ALA HB H 1.512 0.05 1 770 76 76 ALA C C 176.17 0.5 1 771 76 76 ALA CA C 53.372 0.5 1 772 76 76 ALA CB C 21.4 0.5 1 773 76 76 ALA N N 123.830 0.5 1 774 77 77 LYS H H 8.435 0.05 1 775 77 77 LYS HA H 5.195 0.05 1 776 77 77 LYS HB2 H 1.804 0.05 2 777 77 77 LYS HB3 H 1.864 0.05 2 778 77 77 LYS HD2 H 1.697 0.05 2 779 77 77 LYS HD3 H 1.697 0.05 2 780 77 77 LYS HE2 H 3.04 0.05 2 781 77 77 LYS HE3 H 3.04 0.05 2 782 77 77 LYS HG2 H 1.353 0.05 2 783 77 77 LYS HG3 H 1.566 0.05 2 784 77 77 LYS C C 175.45 0.5 1 785 77 77 LYS CA C 54.93 0.5 1 786 77 77 LYS CB C 33.52 0.5 1 787 77 77 LYS CD C 29.05 0.5 1 788 77 77 LYS CE C 42.23 0.5 1 789 77 77 LYS CG C 25.02 0.5 1 790 77 77 LYS N N 120.636 0.5 1 791 78 78 LEU H H 9.016 0.05 1 792 78 78 LEU HA H 5.225 0.05 1 793 78 78 LEU HB2 H 1.688 0.05 2 794 78 78 LEU HB3 H 1.516 0.05 2 795 78 78 LEU HD1 H 0.707 0.05 2 796 78 78 LEU HD2 H 0.707 0.05 2 797 78 78 LEU HG H 1.47 0.05 1 798 78 78 LEU C C 175.97 0.5 1 799 78 78 LEU CA C 53.7 0.5 1 800 78 78 LEU CB C 45.25 0.5 1 801 78 78 LEU CD1 C 26.05 0.5 2 802 78 78 LEU CD2 C 26.05 0.5 2 803 78 78 LEU CG C 29.47 0.5 1 804 78 78 LEU N N 123.751 0.5 1 805 79 79 MET H H 8.983 0.05 1 806 79 79 MET HA H 5.163 0.05 1 807 79 79 MET HB2 H 2.10 0.05 2 808 79 79 MET HB3 H 2.10 0.05 2 809 79 79 MET HG2 H 2.54 0.05 2 810 79 79 MET HG3 H 2.66 0.05 2 811 79 79 MET C C 173.97 0.5 1 812 79 79 MET CA C 55.508 0.5 1 813 79 79 MET CB C 35.18 0.5 1 814 79 79 MET CG C 32.2 0.5 1 815 79 79 MET N N 120.99 0.5 1 816 80 80 LEU H H 8.905 0.05 1 817 80 80 LEU HA H 5.235 0.05 1 818 80 80 LEU HB2 H 1.868 0.05 2 819 80 80 LEU HB3 H 1.022 0.05 2 820 80 80 LEU HD1 H 0.233 0.05 2 821 80 80 LEU HD2 H 0.679 0.05 2 822 80 80 LEU HG H 1.225 0.05 1 823 80 80 LEU C C 174.73 0.5 1 824 80 80 LEU CA C 54.071 0.5 1 825 80 80 LEU CB C 43.54 0.5 1 826 80 80 LEU CD1 C 25.58 0.5 2 827 80 80 LEU CD2 C 24.15 0.5 2 828 80 80 LEU CG C 27.71 0.5 1 829 81 81 MET H H 9.229 0.05 1 830 81 81 MET HA H 4.96 0.05 1 831 81 81 MET HB2 H 2.194 0.05 2 832 81 81 MET HB3 H 1.946 0.05 2 833 81 81 MET HE H 2.12 0.05 1 834 81 81 MET HG2 H 2.594 0.05 2 835 81 81 MET HG3 H 2.514 0.05 2 836 81 81 MET C C 174.45 0.5 1 837 81 81 MET CA C 53.83 0.5 1 838 81 81 MET CB C 34.81 0.5 1 839 81 81 MET CE C 17.2 0.5 1 840 81 81 MET CG C 32.10 0.5 1 841 81 81 MET N N 125.712 0.5 1 842 82 82 ALA H H 8.891 0.05 1 843 82 82 ALA HA H 5.043 0.05 1 844 82 82 ALA HB H 1.487 0.05 1 845 82 82 ALA C C 177.47 0.5 1 846 82 82 ALA CA C 51.01 0.5 1 847 82 82 ALA CB C 21.124 0.5 1 848 82 82 ALA N N 126.315 0.5 1 849 83 83 SER H H 8.719 0.05 1 850 83 83 SER HA H 4.497 0.05 1 851 83 83 SER HB2 H 3.865 0.05 2 852 83 83 SER HB3 H 3.865 0.05 2 853 83 83 SER C C 174.36 0.5 1 854 83 83 SER CA C 58.534 0.5 1 855 83 83 SER CB C 64.14 0.5 1 856 83 83 SER N N 117.987 0.5 1 857 84 84 GLN H H 8.629 0.05 1 858 84 84 GLN HA H 4.449 0.05 1 859 84 84 GLN HB2 H 2.202 0.05 2 860 84 84 GLN HB3 H 2.023 0.05 2 861 84 84 GLN HE21 H 6.906 0.05 2 862 84 84 GLN HE22 H 7.65 0.05 2 863 84 84 GLN HG2 H 2.391 0.05 2 864 84 84 GLN HG3 H 2.391 0.05 2 865 84 84 GLN C C 175.37 0.5 1 866 84 84 GLN CA C 55.89 0.5 1 867 84 84 GLN CB C 29.86 0.5 1 868 84 84 GLN CG C 34.03 0.5 1 869 84 84 GLN N N 122.746 0.5 1 870 84 84 GLN NE2 N 112.90 0.5 1 871 85 85 GLY H H 8.145 0.05 1 872 85 85 GLY HA2 H 3.761 0.05 2 873 85 85 GLY HA3 H 3.761 0.05 2 874 85 85 GLY C C 178.98 0.5 1 875 85 85 GLY CA C 46.444 0.5 1 876 85 85 GLY N N 116.556 0.5 1 stop_ save_