data_16034 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure and dynamics of S100A5 in the Ca2+ -bound states ; _BMRB_accession_number 16034 _BMRB_flat_file_name bmr16034.str _Entry_type original _Submission_date 2008-11-17 _Accession_date 2008-11-17 _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 Bertini Ivano . . 2 'Das Gupta' Soumyasr . . 3 Hu Xiaoyu . . 4 Karavelas Tilemachos . . 5 Luchinat Claudio . . 6 Parigi Giacomo . . 7 Yuan Jing . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 577 "13C chemical shifts" 393 "15N chemical shifts" 93 "T1 relaxation values" 69 "T2 relaxation values" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'edit entity/assembly name' 2009-11-12 update BMRB 'complete entry citation' 2009-06-24 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16033 'apo form' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure and dynamics of S100A5 in the apo and Ca2+-bound states.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19536568 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bertini Ivano . . 2 'Das Gupta' Soumyasri . . 3 Hu Xiaoyu . . 4 Karavelas Tilemachos . . 5 Luchinat Claudio . . 6 Parigi Giacomo . . 7 Yuan Jing . . stop_ _Journal_abbreviation 'J. Biol. Inorg. Chem.' _Journal_name_full 'Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry' _Journal_volume 14 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1097 _Page_last 1107 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name S100A5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity entity_2 $entity 'Ca ion' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S100A5 _Molecular_mass 10759.492 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; METPLEKALTTMVTTFHKYS GREGSKLTLSRKELKELIKK ELCLGEMKESSIDDLMKSLD KNSDQEIDFKEYSVFLTMLC MAYNDFFLEDNK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 THR 4 PRO 5 LEU 6 GLU 7 LYS 8 ALA 9 LEU 10 THR 11 THR 12 MET 13 VAL 14 THR 15 THR 16 PHE 17 HIS 18 LYS 19 TYR 20 SER 21 GLY 22 ARG 23 GLU 24 GLY 25 SER 26 LYS 27 LEU 28 THR 29 LEU 30 SER 31 ARG 32 LYS 33 GLU 34 LEU 35 LYS 36 GLU 37 LEU 38 ILE 39 LYS 40 LYS 41 GLU 42 LEU 43 CYS 44 LEU 45 GLY 46 GLU 47 MET 48 LYS 49 GLU 50 SER 51 SER 52 ILE 53 ASP 54 ASP 55 LEU 56 MET 57 LYS 58 SER 59 LEU 60 ASP 61 LYS 62 ASN 63 SER 64 ASP 65 GLN 66 GLU 67 ILE 68 ASP 69 PHE 70 LYS 71 GLU 72 TYR 73 SER 74 VAL 75 PHE 76 LEU 77 THR 78 MET 79 LEU 80 CYS 81 MET 82 ALA 83 TYR 84 ASN 85 ASP 86 PHE 87 PHE 88 LEU 89 GLU 90 ASP 91 ASN 92 LYS 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 BMRB 16033 S100A5 100.00 92 100.00 100.00 1.77e-57 PDB 2KAX "Solution Structure And Dynamics Of S100a5 In The Apo And Ca2+ -Bound States" 100.00 92 100.00 100.00 1.77e-57 PDB 2KAY "Solution Structure And Dynamics Of S100a5 In The Ca2+ -Bound States" 100.00 92 100.00 100.00 1.77e-57 PDB 4DIR "2.6 Angstrom X-ray Structure Of Human Ca(2+)-s100a5" 100.00 92 100.00 100.00 1.77e-57 EMBL CAA79472 "S100D second EF-Hand [Homo sapiens]" 50.00 46 100.00 100.00 1.89e-22 EMBL CAA79475 "S100D N-terminal EF-Hand [Homo sapiens]" 50.00 64 100.00 100.00 2.04e-22 EMBL CAA79479 "S100D calcium binding protein [Homo sapiens]" 100.00 110 100.00 100.00 6.91e-58 GB AAH93955 "S100 calcium binding protein A5 [Homo sapiens]" 100.00 110 100.00 100.00 6.91e-58 GB AAH93957 "S100 calcium binding protein A5 [Homo sapiens]" 100.00 110 100.00 100.00 6.91e-58 GB EAW53316 "S100 calcium binding protein A5, isoform CRA_a [Homo sapiens]" 100.00 104 100.00 100.00 1.00e-57 GB EAW53317 "S100 calcium binding protein A5, isoform CRA_b [Homo sapiens]" 100.00 110 100.00 100.00 6.91e-58 PIR B48219 "S-100 calcium-binding protein A5 - human" 100.00 110 100.00 100.00 6.91e-58 REF NP_002953 "protein S100-A5 [Homo sapiens]" 100.00 92 100.00 100.00 1.77e-57 REF XP_001138899 "PREDICTED: protein S100-A5 isoform X3 [Pan troglodytes]" 100.00 104 98.91 98.91 8.88e-57 REF XP_003817219 "PREDICTED: protein S100-A5 [Pan paniscus]" 100.00 92 98.91 98.91 1.53e-56 REF XP_004436112 "PREDICTED: protein S100-A5 [Ceratotherium simum simum]" 98.91 92 97.80 97.80 8.73e-55 REF XP_005610168 "PREDICTED: protein S100-A5 isoform X2 [Equus caballus]" 97.83 91 97.78 98.89 2.26e-54 SP P33763 "RecName: Full=Protein S100-A5; AltName: Full=Protein S-100D; AltName: Full=S100 calcium-binding protein A5" 100.00 92 100.00 100.00 1.77e-57 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 18:14:40 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA N 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'E. coli' 562 Eubacteria . Escherichia coli 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 . pET21a 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 0.4 mM '[U-100% 15N]' NaCl 100 mM '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 0.4 mM '[U-100% 13C; U-100% 15N]' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_1H-15N_NOE_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOE' _Sample_label $sample_1 save_ save_15N_R1_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R1' _Sample_label $sample_1 save_ save_15N_R2_14 _Saveframe_category NMR_applied_experiment _Experiment_name '15N R2' _Sample_label $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' 0.1 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio dioxane C 13 'methyl carbon' ppm 69.46 external direct . . . 1.0 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.102329118 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 $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D HBHA(CO)NH' 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 entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.001 0.01 1 2 1 1 MET HB2 H 2.041 0.01 2 3 1 1 MET HB3 H 2.041 0.01 2 4 1 1 MET HG2 H 2.510 0.01 2 5 1 1 MET HG3 H 2.510 0.01 2 6 1 1 MET C C 171.427 0.2 1 7 1 1 MET CA C 54.095 0.2 1 8 1 1 MET CB C 31.766 0.2 1 9 1 1 MET CG C 29.880 0.2 1 10 2 2 GLU H H 8.776 0.01 1 11 2 2 GLU HA H 4.535 0.01 1 12 2 2 GLU HB2 H 1.839 0.01 2 13 2 2 GLU HB3 H 1.990 0.01 2 14 2 2 GLU HG2 H 2.182 0.01 2 15 2 2 GLU HG3 H 2.182 0.01 2 16 2 2 GLU C C 175.627 0.2 1 17 2 2 GLU CA C 55.573 0.2 1 18 2 2 GLU CB C 30.569 0.2 1 19 2 2 GLU CG C 35.733 0.2 1 20 2 2 GLU N N 124.305 0.2 1 21 3 3 THR H H 8.835 0.01 1 22 3 3 THR HA H 4.608 0.01 1 23 3 3 THR HB H 4.743 0.01 1 24 3 3 THR HG2 H 1.204 0.01 . 25 3 3 THR CA C 59.187 0.2 1 26 3 3 THR CB C 67.385 0.2 1 27 3 3 THR CG2 C 21.167 0.2 1 28 3 3 THR N N 116.176 0.2 1 29 4 4 PRO HA H 4.158 0.01 1 30 4 4 PRO HB2 H 2.325 0.01 2 31 4 4 PRO HB3 H 1.961 0.01 2 32 4 4 PRO HD2 H 4.084 0.01 2 33 4 4 PRO HD3 H 3.861 0.01 2 34 4 4 PRO HG2 H 2.207 0.01 2 35 4 4 PRO HG3 H 1.956 0.01 2 36 4 4 PRO C C 179.327 0.2 1 37 4 4 PRO CA C 65.040 0.2 1 38 4 4 PRO CB C 30.616 0.2 1 39 4 4 PRO CD C 49.461 0.2 1 40 4 4 PRO CG C 27.467 0.2 1 41 5 5 LEU H H 8.794 0.01 1 42 5 5 LEU HA H 3.944 0.01 1 43 5 5 LEU HB2 H 1.820 0.01 2 44 5 5 LEU HB3 H 1.590 0.01 2 45 5 5 LEU HD1 H 0.733 0.01 . 46 5 5 LEU HD2 H 0.845 0.01 . 47 5 5 LEU HG H 1.475 0.01 1 48 5 5 LEU C C 177.327 0.2 1 49 5 5 LEU CA C 56.920 0.2 1 50 5 5 LEU CB C 41.139 0.2 1 51 5 5 LEU CD1 C 24.317 0.2 2 52 5 5 LEU CD2 C 22.509 0.2 2 53 5 5 LEU CG C 26.169 0.2 1 54 5 5 LEU N N 118.892 0.2 1 55 6 6 GLU H H 7.664 0.01 1 56 6 6 GLU HA H 3.744 0.01 1 57 6 6 GLU HB2 H 2.313 0.01 2 58 6 6 GLU HB3 H 2.045 0.01 2 59 6 6 GLU HG2 H 2.594 0.01 2 60 6 6 GLU HG3 H 2.293 0.01 2 61 6 6 GLU C C 178.827 0.2 1 62 6 6 GLU CA C 59.347 0.2 1 63 6 6 GLU CB C 28.700 0.2 1 64 6 6 GLU CG C 36.079 0.2 1 65 6 6 GLU N N 118.741 0.2 1 66 7 7 LYS H H 8.435 0.01 1 67 7 7 LYS HA H 3.909 0.01 1 68 7 7 LYS HB2 H 1.754 0.01 2 69 7 7 LYS HB3 H 1.810 0.01 2 70 7 7 LYS HD2 H 1.552 0.01 2 71 7 7 LYS HD3 H 1.552 0.01 2 72 7 7 LYS HE2 H 2.861 0.01 2 73 7 7 LYS HE3 H 2.861 0.01 2 74 7 7 LYS HG2 H 1.428 0.01 2 75 7 7 LYS HG3 H 1.428 0.01 2 76 7 7 LYS C C 178.527 0.2 1 77 7 7 LYS CA C 58.539 0.2 1 78 7 7 LYS CB C 31.217 0.2 1 79 7 7 LYS CD C 28.100 0.2 1 80 7 7 LYS CE C 41.161 0.2 1 81 7 7 LYS CG C 24.253 0.2 1 82 7 7 LYS N N 119.285 0.2 1 83 8 8 ALA H H 8.008 0.01 1 84 8 8 ALA HA H 4.038 0.01 1 85 8 8 ALA HB H 1.554 0.01 . 86 8 8 ALA C C 178.327 0.2 1 87 8 8 ALA CA C 54.356 0.2 1 88 8 8 ALA CB C 17.509 0.2 1 89 8 8 ALA N N 123.866 0.2 1 90 9 9 LEU H H 8.163 0.01 1 91 9 9 LEU HA H 3.809 0.01 1 92 9 9 LEU HB2 H 0.773 0.01 2 93 9 9 LEU HB3 H 1.646 0.01 2 94 9 9 LEU HD1 H 0.570 0.01 . 95 9 9 LEU HD2 H 0.417 0.01 . 96 9 9 LEU HG H 1.646 0.01 1 97 9 9 LEU C C 178.527 0.2 1 98 9 9 LEU CA C 57.256 0.2 1 99 9 9 LEU CB C 40.483 0.2 1 100 9 9 LEU CD1 C 23.052 0.2 2 101 9 9 LEU CD2 C 25.630 0.2 2 102 9 9 LEU CG C 25.740 0.2 1 103 9 9 LEU N N 119.134 0.2 1 104 10 10 THR H H 8.186 0.01 1 105 10 10 THR HA H 3.741 0.01 1 106 10 10 THR HB H 4.264 0.01 1 107 10 10 THR HG2 H 1.157 0.01 . 108 10 10 THR C C 176.727 0.2 1 109 10 10 THR CA C 66.345 0.2 1 110 10 10 THR CB C 67.558 0.2 1 111 10 10 THR CG2 C 20.819 0.2 1 112 10 10 THR N N 114.355 0.2 1 113 11 11 THR H H 8.387 0.01 1 114 11 11 THR HA H 3.963 0.01 1 115 11 11 THR HB H 4.294 0.01 1 116 11 11 THR HG2 H 0.950 0.01 . 117 11 11 THR C C 176.827 0.2 1 118 11 11 THR CA C 65.801 0.2 1 119 11 11 THR CB C 67.140 0.2 1 120 11 11 THR CG2 C 20.569 0.2 1 121 11 11 THR N N 120.801 0.2 1 122 12 12 MET H H 8.299 0.01 1 123 12 12 MET HA H 3.872 0.01 1 124 12 12 MET HB2 H 2.655 0.01 2 125 12 12 MET HB3 H 1.553 0.01 2 126 12 12 MET HE H 1.751 0.01 . 127 12 12 MET HG2 H 2.431 0.01 2 128 12 12 MET HG3 H 1.955 0.01 2 129 12 12 MET C C 177.827 0.2 1 130 12 12 MET CA C 59.263 0.2 1 131 12 12 MET CB C 31.845 0.2 1 132 12 12 MET CE C 18.102 0.2 1 133 12 12 MET CG C 30.744 0.2 1 134 12 12 MET N N 124.102 0.2 1 135 13 13 VAL H H 7.820 0.01 1 136 13 13 VAL HA H 3.937 0.01 1 137 13 13 VAL HB H 2.300 0.01 1 138 13 13 VAL HG1 H 1.181 0.01 . 139 13 13 VAL HG2 H 0.803 0.01 . 140 13 13 VAL C C 177.127 0.2 1 141 13 13 VAL CA C 65.677 0.2 1 142 13 13 VAL CB C 31.656 0.2 1 143 13 13 VAL CG1 C 22.462 0.2 2 144 13 13 VAL CG2 C 20.567 0.2 2 145 13 13 VAL N N 119.838 0.2 1 146 14 14 THR H H 9.107 0.01 1 147 14 14 THR HA H 3.654 0.01 1 148 14 14 THR HB H 4.194 0.01 1 149 14 14 THR HG2 H 1.222 0.01 . 150 14 14 THR C C 177.527 0.2 1 151 14 14 THR CA C 65.273 0.2 1 152 14 14 THR CB C 67.652 0.2 1 153 14 14 THR CG2 C 21.137 0.2 1 154 14 14 THR N N 112.247 0.2 1 155 15 15 THR H H 8.189 0.01 1 156 15 15 THR HA H 3.864 0.01 1 157 15 15 THR HB H 3.726 0.01 1 158 15 15 THR HG1 H 5.483 0.01 1 159 15 15 THR HG2 H 1.339 0.01 . 160 15 15 THR C C 173.627 0.2 1 161 15 15 THR CA C 66.930 0.2 1 162 15 15 THR CB C 66.539 0.2 1 163 15 15 THR CG2 C 20.525 0.2 1 164 15 15 THR N N 117.691 0.2 1 165 16 16 PHE H H 6.850 0.01 1 166 16 16 PHE HA H 3.417 0.01 1 167 16 16 PHE HB2 H 3.056 0.01 2 168 16 16 PHE HB3 H 2.474 0.01 2 169 16 16 PHE HD1 H 6.647 0.01 3 170 16 16 PHE HD2 H 6.647 0.01 3 171 16 16 PHE HE1 H 7.255 0.01 3 172 16 16 PHE HE2 H 7.255 0.01 3 173 16 16 PHE C C 175.627 0.2 1 174 16 16 PHE CA C 61.577 0.2 1 175 16 16 PHE CB C 38.177 0.2 1 176 16 16 PHE N N 120.169 0.2 1 177 17 17 HIS H H 6.924 0.01 1 178 17 17 HIS HA H 4.755 0.01 1 179 17 17 HIS HB2 H 2.624 0.01 2 180 17 17 HIS HB3 H 3.184 0.01 2 181 17 17 HIS C C 176.227 0.2 1 182 17 17 HIS CA C 56.810 0.2 1 183 17 17 HIS CB C 29.597 0.2 1 184 17 17 HIS N N 115.499 0.2 1 185 18 18 LYS H H 7.888 0.01 1 186 18 18 LYS HA H 3.870 0.01 1 187 18 18 LYS HB2 H 1.777 0.01 2 188 18 18 LYS HB3 H 2.252 0.01 2 189 18 18 LYS HD2 H 1.492 0.01 2 190 18 18 LYS HD3 H 1.492 0.01 2 191 18 18 LYS HE2 H 2.738 0.01 2 192 18 18 LYS HE3 H 2.738 0.01 2 193 18 18 LYS HG2 H 0.497 0.01 2 194 18 18 LYS HG3 H 1.175 0.01 2 195 18 18 LYS C C 176.927 0.2 1 196 18 18 LYS CA C 57.897 0.2 1 197 18 18 LYS CB C 31.582 0.2 1 198 18 18 LYS CD C 28.752 0.2 1 199 18 18 LYS CE C 40.930 0.2 1 200 18 18 LYS CG C 23.814 0.2 1 201 18 18 LYS N N 121.217 0.2 1 202 19 19 TYR H H 6.928 0.01 1 203 19 19 TYR HA H 4.163 0.01 1 204 19 19 TYR HB2 H 2.875 0.01 2 205 19 19 TYR HB3 H 2.230 0.01 2 206 19 19 TYR HD1 H 7.307 0.01 3 207 19 19 TYR HD2 H 7.307 0.01 3 208 19 19 TYR C C 175.027 0.2 1 209 19 19 TYR CA C 59.335 0.2 1 210 19 19 TYR CB C 39.515 0.2 1 211 19 19 TYR N N 114.488 0.2 1 212 20 20 SER H H 8.021 0.01 1 213 20 20 SER HA H 3.105 0.01 1 214 20 20 SER HB2 H 3.704 0.01 2 215 20 20 SER HB3 H 2.266 0.01 2 216 20 20 SER C C 176.527 0.2 1 217 20 20 SER CA C 60.457 0.2 1 218 20 20 SER CB C 60.326 0.2 1 219 20 20 SER N N 112.624 0.2 1 220 21 21 GLY H H 7.908 0.01 1 221 21 21 GLY HA2 H 4.197 0.01 2 222 21 21 GLY HA3 H 3.761 0.01 2 223 21 21 GLY C C 173.027 0.2 1 224 21 21 GLY CA C 44.357 0.2 1 225 21 21 GLY N N 112.095 0.2 1 226 22 22 ARG H H 7.470 0.01 1 227 22 22 ARG HA H 3.956 0.01 1 228 22 22 ARG HB2 H 1.890 0.01 2 229 22 22 ARG HB3 H 2.118 0.01 2 230 22 22 ARG HD2 H 3.168 0.01 2 231 22 22 ARG HD3 H 3.168 0.01 2 232 22 22 ARG HG2 H 1.718 0.01 2 233 22 22 ARG HG3 H 1.645 0.01 2 234 22 22 ARG C C 176.327 0.2 1 235 22 22 ARG CA C 58.189 0.2 1 236 22 22 ARG CB C 29.483 0.2 1 237 22 22 ARG CD C 42.449 0.2 1 238 22 22 ARG CG C 26.824 0.2 1 239 22 22 ARG N N 122.481 0.2 1 240 23 23 GLU H H 9.412 0.01 1 241 23 23 GLU HA H 4.626 0.01 1 242 23 23 GLU HB2 H 1.911 0.01 2 243 23 23 GLU HB3 H 1.770 0.01 2 244 23 23 GLU HG2 H 2.006 0.01 2 245 23 23 GLU HG3 H 1.823 0.01 2 246 23 23 GLU C C 175.027 0.2 1 247 23 23 GLU CA C 53.319 0.2 1 248 23 23 GLU CB C 32.032 0.2 1 249 23 23 GLU CG C 33.394 0.2 1 250 23 23 GLU N N 116.123 0.2 1 251 24 24 GLY H H 9.080 0.01 1 252 24 24 GLY HA2 H 3.694 0.01 2 253 24 24 GLY HA3 H 3.878 0.01 2 254 24 24 GLY C C 172.827 0.2 1 255 24 24 GLY CA C 44.707 0.2 1 256 24 24 GLY N N 114.015 0.2 1 257 25 25 SER H H 8.465 0.01 1 258 25 25 SER HA H 4.312 0.01 1 259 25 25 SER HB2 H 3.985 0.01 2 260 25 25 SER HB3 H 3.914 0.01 2 261 25 25 SER C C 178.027 0.2 1 262 25 25 SER CA C 57.478 0.2 1 263 25 25 SER CB C 61.941 0.2 1 264 25 25 SER N N 117.299 0.2 1 265 26 26 LYS H H 9.532 0.01 1 266 26 26 LYS HA H 4.660 0.01 1 267 26 26 LYS HB2 H 1.956 0.01 2 268 26 26 LYS HB3 H 1.956 0.01 2 269 26 26 LYS HD2 H 1.657 0.01 2 270 26 26 LYS HD3 H 1.657 0.01 2 271 26 26 LYS HE2 H 2.982 0.01 2 272 26 26 LYS HE3 H 2.982 0.01 2 273 26 26 LYS HG2 H 1.471 0.01 2 274 26 26 LYS HG3 H 1.471 0.01 2 275 26 26 LYS C C 176.127 0.2 1 276 26 26 LYS CA C 56.928 0.2 1 277 26 26 LYS CB C 30.526 0.2 1 278 26 26 LYS CD C 28.232 0.2 1 279 26 26 LYS CE C 41.277 0.2 1 280 26 26 LYS CG C 23.856 0.2 1 281 26 26 LYS N N 131.209 0.2 1 282 27 27 LEU H H 8.643 0.01 1 283 27 27 LEU HA H 4.583 0.01 1 284 27 27 LEU HB2 H 1.690 0.01 2 285 27 27 LEU HB3 H 1.821 0.01 2 286 27 27 LEU HD1 H 0.929 0.01 . 287 27 27 LEU HD2 H 0.957 0.01 . 288 27 27 LEU HG H 1.605 0.01 1 289 27 27 LEU C C 174.827 0.2 1 290 27 27 LEU CA C 53.205 0.2 1 291 27 27 LEU CB C 41.824 0.2 1 292 27 27 LEU CD1 C 24.292 0.2 2 293 27 27 LEU CD2 C 21.782 0.2 2 294 27 27 LEU CG C 26.427 0.2 1 295 27 27 LEU N N 118.729 0.2 1 296 28 28 THR H H 7.037 0.01 1 297 28 28 THR HA H 5.168 0.01 1 298 28 28 THR HB H 3.887 0.01 1 299 28 28 THR HG2 H 1.039 0.01 . 300 28 28 THR C C 172.727 0.2 1 301 28 28 THR CA C 57.915 0.2 1 302 28 28 THR CB C 71.934 0.2 1 303 28 28 THR CG2 C 20.078 0.2 1 304 28 28 THR N N 104.663 0.2 1 305 29 29 LEU H H 9.517 0.01 1 306 29 29 LEU HA H 5.196 0.01 1 307 29 29 LEU HB2 H 1.167 0.01 2 308 29 29 LEU HB3 H 1.841 0.01 2 309 29 29 LEU HD1 H 0.090 0.01 . 310 29 29 LEU HD2 H 0.503 0.01 . 311 29 29 LEU HG H 0.973 0.01 1 312 29 29 LEU C C 175.527 0.2 1 313 29 29 LEU CA C 51.653 0.2 1 314 29 29 LEU CB C 42.301 0.2 1 315 29 29 LEU CD1 C 23.040 0.2 2 316 29 29 LEU CD2 C 26.378 0.2 2 317 29 29 LEU CG C 23.783 0.2 1 318 29 29 LEU N N 125.388 0.2 1 319 30 30 SER H H 10.053 0.01 1 320 30 30 SER HA H 4.475 0.01 1 321 30 30 SER HB2 H 3.923 0.01 2 322 30 30 SER HB3 H 3.923 0.01 2 323 30 30 SER C C 173.427 0.2 1 324 30 30 SER CA C 55.011 0.2 1 325 30 30 SER CB C 64.446 0.2 1 326 30 30 SER N N 121.114 0.2 1 327 31 31 ARG H H 8.992 0.01 1 328 31 31 ARG HA H 3.923 0.01 1 329 31 31 ARG HB2 H 1.667 0.01 2 330 31 31 ARG HB3 H 1.789 0.01 2 331 31 31 ARG HD2 H 3.124 0.01 2 332 31 31 ARG HD3 H 3.124 0.01 2 333 31 31 ARG HG2 H 1.420 0.01 2 334 31 31 ARG HG3 H 1.490 0.01 2 335 31 31 ARG C C 177.027 0.2 1 336 31 31 ARG CA C 59.408 0.2 1 337 31 31 ARG CB C 29.041 0.2 1 338 31 31 ARG CD C 42.218 0.2 1 339 31 31 ARG CG C 26.814 0.2 1 340 31 31 ARG N N 120.513 0.2 1 341 32 32 LYS H H 7.845 0.01 1 342 32 32 LYS HA H 3.826 0.01 1 343 32 32 LYS HB2 H 1.636 0.01 2 344 32 32 LYS HB3 H 1.636 0.01 2 345 32 32 LYS HD2 H 1.632 0.01 2 346 32 32 LYS HD3 H 1.632 0.01 2 347 32 32 LYS HE2 H 2.881 0.01 2 348 32 32 LYS HE3 H 2.881 0.01 2 349 32 32 LYS HG2 H 1.240 0.01 2 350 32 32 LYS HG3 H 1.240 0.01 2 351 32 32 LYS C C 178.927 0.2 1 352 32 32 LYS CA C 58.677 0.2 1 353 32 32 LYS CB C 31.964 0.2 1 354 32 32 LYS CD C 28.681 0.2 1 355 32 32 LYS CE C 40.665 0.2 1 356 32 32 LYS CG C 23.694 0.2 1 357 32 32 LYS N N 117.011 0.2 1 358 33 33 GLU H H 7.612 0.01 1 359 33 33 GLU HA H 3.954 0.01 1 360 33 33 GLU HB2 H 2.293 0.01 2 361 33 33 GLU HB3 H 2.293 0.01 2 362 33 33 GLU HG2 H 2.157 0.01 2 363 33 33 GLU HG3 H 1.825 0.01 2 364 33 33 GLU C C 177.227 0.2 1 365 33 33 GLU CA C 58.289 0.2 1 366 33 33 GLU CB C 29.757 0.2 1 367 33 33 GLU CG C 31.245 0.2 1 368 33 33 GLU N N 120.815 0.2 1 369 34 34 LEU H H 8.694 0.01 1 370 34 34 LEU HA H 3.811 0.01 1 371 34 34 LEU HB2 H 1.130 0.01 2 372 34 34 LEU HB3 H 1.864 0.01 2 373 34 34 LEU HD1 H 0.527 0.01 . 374 34 34 LEU HD2 H 0.546 0.01 . 375 34 34 LEU HG H 1.260 0.01 1 376 34 34 LEU C C 176.927 0.2 1 377 34 34 LEU CA C 57.025 0.2 1 378 34 34 LEU CB C 40.638 0.2 1 379 34 34 LEU CD1 C 21.173 0.2 2 380 34 34 LEU CD2 C 24.990 0.2 2 381 34 34 LEU CG C 25.604 0.2 1 382 34 34 LEU N N 119.291 0.2 1 383 35 35 LYS H H 8.114 0.01 1 384 35 35 LYS HA H 3.569 0.01 1 385 35 35 LYS HB2 H 1.738 0.01 2 386 35 35 LYS HB3 H 1.883 0.01 2 387 35 35 LYS HD2 H 1.689 0.01 2 388 35 35 LYS HD3 H 1.689 0.01 2 389 35 35 LYS HE2 H 2.854 0.01 2 390 35 35 LYS HE3 H 2.854 0.01 2 391 35 35 LYS HG2 H 1.251 0.01 2 392 35 35 LYS HG3 H 1.395 0.01 2 393 35 35 LYS C C 177.027 0.2 1 394 35 35 LYS CA C 59.419 0.2 1 395 35 35 LYS CB C 31.271 0.2 1 396 35 35 LYS CD C 28.393 0.2 1 397 35 35 LYS CE C 40.906 0.2 1 398 35 35 LYS CG C 24.339 0.2 1 399 35 35 LYS N N 117.277 0.2 1 400 36 36 GLU H H 7.560 0.01 1 401 36 36 GLU HA H 3.845 0.01 1 402 36 36 GLU HB2 H 2.049 0.01 2 403 36 36 GLU HB3 H 2.085 0.01 2 404 36 36 GLU HG2 H 2.386 0.01 2 405 36 36 GLU HG3 H 2.339 0.01 2 406 36 36 GLU C C 175.827 0.2 1 407 36 36 GLU CA C 58.190 0.2 1 408 36 36 GLU CB C 28.253 0.2 1 409 36 36 GLU CG C 34.949 0.2 1 410 36 36 GLU N N 119.302 0.2 1 411 37 37 LEU H H 7.682 0.01 1 412 37 37 LEU HA H 2.280 0.01 1 413 37 37 LEU HB2 H 0.999 0.01 2 414 37 37 LEU HB3 H 1.576 0.01 2 415 37 37 LEU HD1 H 0.735 0.01 . 416 37 37 LEU HD2 H 0.631 0.01 . 417 37 37 LEU HG H 1.089 0.01 1 418 37 37 LEU C C 178.327 0.2 1 419 37 37 LEU CA C 58.225 0.2 1 420 37 37 LEU CB C 41.090 0.2 1 421 37 37 LEU CD1 C 26.898 0.2 2 422 37 37 LEU CD2 C 22.428 0.2 2 423 37 37 LEU CG C 26.824 0.2 1 424 37 37 LEU N N 121.690 0.2 1 425 38 38 ILE H H 8.157 0.01 1 426 38 38 ILE HA H 3.292 0.01 1 427 38 38 ILE HB H 1.702 0.01 1 428 38 38 ILE HD1 H 0.519 0.01 . 429 38 38 ILE HG12 H 0.956 0.01 . 430 38 38 ILE HG13 H 0.956 0.01 . 431 38 38 ILE HG2 H 0.833 0.01 . 432 38 38 ILE C C 177.027 0.2 1 433 38 38 ILE CA C 65.007 0.2 1 434 38 38 ILE CB C 37.187 0.2 1 435 38 38 ILE CD1 C 13.108 0.2 1 436 38 38 ILE CG1 C 28.263 0.2 1 437 38 38 ILE CG2 C 16.826 0.2 1 438 38 38 ILE N N 117.626 0.2 1 439 39 39 LYS H H 8.068 0.01 1 440 39 39 LYS HA H 3.876 0.01 1 441 39 39 LYS HB2 H 1.799 0.01 2 442 39 39 LYS HB3 H 1.799 0.01 2 443 39 39 LYS HD2 H 1.593 0.01 2 444 39 39 LYS HD3 H 1.593 0.01 2 445 39 39 LYS HE2 H 2.861 0.01 2 446 39 39 LYS HE3 H 2.861 0.01 2 447 39 39 LYS HG2 H 1.303 0.01 2 448 39 39 LYS HG3 H 1.303 0.01 2 449 39 39 LYS C C 177.927 0.2 1 450 39 39 LYS CA C 58.204 0.2 1 451 39 39 LYS CB C 31.731 0.2 1 452 39 39 LYS CD C 28.536 0.2 1 453 39 39 LYS CE C 41.139 0.2 1 454 39 39 LYS CG C 24.288 0.2 1 455 39 39 LYS N N 117.909 0.2 1 456 40 40 LYS H H 8.094 0.01 1 457 40 40 LYS HA H 4.248 0.01 1 458 40 40 LYS HB2 H 1.820 0.01 2 459 40 40 LYS HB3 H 2.088 0.01 2 460 40 40 LYS HD2 H 1.726 0.01 2 461 40 40 LYS HD3 H 1.726 0.01 2 462 40 40 LYS HE2 H 2.976 0.01 2 463 40 40 LYS HE3 H 2.976 0.01 2 464 40 40 LYS HG2 H 1.584 0.01 2 465 40 40 LYS HG3 H 1.481 0.01 2 466 40 40 LYS C C 178.227 0.2 1 467 40 40 LYS CA C 56.291 0.2 1 468 40 40 LYS CB C 32.652 0.2 1 469 40 40 LYS CD C 27.507 0.2 1 470 40 40 LYS CE C 41.246 0.2 1 471 40 40 LYS CG C 24.301 0.2 1 472 40 40 LYS N N 114.323 0.2 1 473 41 41 GLU H H 8.381 0.01 1 474 41 41 GLU HA H 4.744 0.01 1 475 41 41 GLU HB2 H 2.343 0.01 2 476 41 41 GLU HB3 H 2.343 0.01 2 477 41 41 GLU HG2 H 2.165 0.01 2 478 41 41 GLU HG3 H 2.165 0.01 2 479 41 41 GLU C C 176.227 0.2 1 480 41 41 GLU CA C 55.054 0.2 1 481 41 41 GLU CB C 29.598 0.2 1 482 41 41 GLU CG C 35.434 0.2 1 483 41 41 GLU N N 113.079 0.2 1 484 42 42 LEU H H 7.544 0.01 1 485 42 42 LEU HA H 4.754 0.01 1 486 42 42 LEU HB2 H 1.987 0.01 2 487 42 42 LEU HB3 H 1.465 0.01 2 488 42 42 LEU HD1 H 0.803 0.01 . 489 42 42 LEU HD2 H 0.766 0.01 . 490 42 42 LEU CA C 52.564 0.2 1 491 42 42 LEU CB C 43.848 0.2 1 492 42 42 LEU CD1 C 25.565 0.2 2 493 42 42 LEU CD2 C 22.286 0.2 2 494 42 42 LEU N N 118.458 0.2 1 495 43 43 CYS H H 8.342 0.01 1 496 43 43 CYS HA H 4.486 0.01 1 497 43 43 CYS HB2 H 2.930 0.01 2 498 43 43 CYS HB3 H 2.800 0.01 2 499 43 43 CYS C C 174.327 0.2 1 500 43 43 CYS CA C 57.655 0.2 1 501 43 43 CYS CB C 25.653 0.2 1 502 44 44 LEU H H 8.123 0.01 1 503 44 44 LEU HA H 4.339 0.01 1 504 44 44 LEU HB2 H 1.480 0.01 2 505 44 44 LEU HB3 H 1.544 0.01 2 506 44 44 LEU HD1 H 0.818 0.01 . 507 44 44 LEU HD2 H 0.756 0.01 . 508 44 44 LEU HG H 1.551 0.01 1 509 44 44 LEU C C 176.927 0.2 1 510 44 44 LEU CA C 53.750 0.2 1 511 44 44 LEU CB C 40.784 0.2 1 512 44 44 LEU CD1 C 24.371 0.2 2 513 44 44 LEU CD2 C 21.647 0.2 2 514 44 44 LEU CG C 25.606 0.2 1 515 44 44 LEU N N 121.974 0.2 1 516 45 45 GLY H H 8.072 0.01 1 517 45 45 GLY HA2 H 3.889 0.01 2 518 45 45 GLY HA3 H 3.698 0.01 2 519 45 45 GLY C C 173.127 0.2 1 520 45 45 GLY CA C 44.291 0.2 1 521 45 45 GLY N N 107.819 0.2 1 522 46 46 GLU H H 8.472 0.01 1 523 46 46 GLU HA H 4.048 0.01 1 524 46 46 GLU HB2 H 1.794 0.01 2 525 46 46 GLU HB3 H 1.884 0.01 2 526 46 46 GLU HG2 H 2.126 0.01 2 527 46 46 GLU HG3 H 2.126 0.01 2 528 46 46 GLU C C 175.727 0.2 1 529 46 46 GLU CA C 56.461 0.2 1 530 46 46 GLU CB C 28.208 0.2 1 531 46 46 GLU CG C 35.051 0.2 1 532 46 46 GLU N N 120.563 0.2 1 533 47 47 MET H H 8.189 0.01 1 534 47 47 MET HA H 4.413 0.01 1 535 47 47 MET HB2 H 1.832 0.01 2 536 47 47 MET HB3 H 1.832 0.01 2 537 47 47 MET HE H 1.888 0.01 . 538 47 47 MET HG2 H 2.408 0.01 2 539 47 47 MET HG3 H 2.350 0.01 2 540 47 47 MET C C 175.027 0.2 1 541 47 47 MET CA C 53.905 0.2 1 542 47 47 MET CB C 32.611 0.2 1 543 47 47 MET CE C 16.138 0.2 1 544 47 47 MET CG C 31.204 0.2 1 545 47 47 MET N N 123.201 0.2 1 546 48 48 LYS H H 8.355 0.01 1 547 48 48 LYS HA H 4.237 0.01 1 548 48 48 LYS HB2 H 1.741 0.01 2 549 48 48 LYS HB3 H 1.907 0.01 2 550 48 48 LYS HD2 H 1.599 0.01 2 551 48 48 LYS HD3 H 1.599 0.01 2 552 48 48 LYS HE2 H 2.880 0.01 2 553 48 48 LYS HE3 H 2.880 0.01 2 554 48 48 LYS HG2 H 1.440 0.01 2 555 48 48 LYS HG3 H 1.440 0.01 2 556 48 48 LYS C C 177.027 0.2 1 557 48 48 LYS CA C 55.443 0.2 1 558 48 48 LYS CB C 32.173 0.2 1 559 48 48 LYS CD C 28.503 0.2 1 560 48 48 LYS CE C 41.156 0.2 1 561 48 48 LYS CG C 23.823 0.2 1 562 48 48 LYS N N 123.046 0.2 1 563 49 49 GLU H H 8.742 0.01 1 564 49 49 GLU HA H 3.884 0.01 1 565 49 49 GLU HB2 H 1.925 0.01 2 566 49 49 GLU HB3 H 1.925 0.01 2 567 49 49 GLU HG2 H 2.346 0.01 2 568 49 49 GLU HG3 H 2.279 0.01 2 569 49 49 GLU C C 177.727 0.2 1 570 49 49 GLU CA C 58.534 0.2 1 571 49 49 GLU CB C 27.870 0.2 1 572 49 49 GLU CG C 35.458 0.2 1 573 49 49 GLU N N 122.407 0.2 1 574 50 50 SER H H 8.324 0.01 1 575 50 50 SER HA H 4.188 0.01 1 576 50 50 SER HB2 H 3.901 0.01 2 577 50 50 SER HB3 H 3.901 0.01 2 578 50 50 SER C C 175.427 0.2 1 579 50 50 SER CA C 59.402 0.2 1 580 50 50 SER CB C 61.442 0.2 1 581 50 50 SER N N 112.475 0.2 1 582 51 51 SER H H 7.400 0.01 1 583 51 51 SER HA H 3.926 0.01 1 584 51 51 SER HB2 H 3.988 0.01 2 585 51 51 SER HB3 H 3.988 0.01 2 586 51 51 SER C C 176.027 0.2 1 587 51 51 SER CA C 59.762 0.2 1 588 51 51 SER CB C 60.955 0.2 1 589 51 51 SER N N 118.432 0.2 1 590 52 52 ILE H H 7.790 0.01 1 591 52 52 ILE HA H 3.642 0.01 1 592 52 52 ILE HB H 2.039 0.01 1 593 52 52 ILE HD1 H 0.631 0.01 . 594 52 52 ILE HG12 H 1.166 0.01 2 595 52 52 ILE HG13 H 1.315 0.01 2 596 52 52 ILE HG2 H 0.690 0.01 . 597 52 52 ILE C C 176.427 0.2 1 598 52 52 ILE CA C 61.984 0.2 1 599 52 52 ILE CB C 34.990 0.2 1 600 52 52 ILE CD1 C 9.995 0.2 1 601 52 52 ILE CG1 C 26.862 0.2 1 602 52 52 ILE CG2 C 16.269 0.2 1 603 52 52 ILE N N 123.838 0.2 1 604 53 53 ASP H H 8.092 0.01 1 605 53 53 ASP HA H 4.225 0.01 1 606 53 53 ASP HB2 H 2.557 0.01 2 607 53 53 ASP HB3 H 2.707 0.01 2 608 53 53 ASP C C 178.227 0.2 1 609 53 53 ASP CA C 56.606 0.2 1 610 53 53 ASP CB C 39.034 0.2 1 611 53 53 ASP N N 121.313 0.2 1 612 54 54 ASP H H 7.811 0.01 1 613 54 54 ASP HA H 4.253 0.01 1 614 54 54 ASP HB2 H 2.565 0.01 2 615 54 54 ASP HB3 H 2.641 0.01 2 616 54 54 ASP C C 177.927 0.2 1 617 54 54 ASP CA C 56.467 0.2 1 618 54 54 ASP CB C 39.401 0.2 1 619 54 54 ASP N N 120.122 0.2 1 620 55 55 LEU H H 7.789 0.01 1 621 55 55 LEU HA H 3.979 0.01 1 622 55 55 LEU HB2 H 1.529 0.01 2 623 55 55 LEU HB3 H 1.529 0.01 2 624 55 55 LEU HD1 H 0.508 0.01 . 625 55 55 LEU HD2 H 0.688 0.01 . 626 55 55 LEU HG H 1.221 0.01 1 627 55 55 LEU C C 178.027 0.2 1 628 55 55 LEU CA C 56.713 0.2 1 629 55 55 LEU CB C 40.799 0.2 1 630 55 55 LEU CD1 C 24.348 0.2 2 631 55 55 LEU CD2 C 22.371 0.2 2 632 55 55 LEU CG C 25.712 0.2 1 633 55 55 LEU N N 122.944 0.2 1 634 56 56 MET H H 8.601 0.01 1 635 56 56 MET HA H 3.827 0.01 1 636 56 56 MET HB2 H 1.933 0.01 2 637 56 56 MET HB3 H 2.101 0.01 2 638 56 56 MET HE H 1.667 0.01 . 639 56 56 MET HG2 H 2.431 0.01 2 640 56 56 MET HG3 H 2.431 0.01 2 641 56 56 MET C C 177.027 0.2 1 642 56 56 MET CA C 57.116 0.2 1 643 56 56 MET CB C 29.825 0.2 1 644 56 56 MET CE C 15.377 0.2 1 645 56 56 MET CG C 31.272 0.2 1 646 56 56 MET N N 117.863 0.2 1 647 57 57 LYS H H 7.693 0.01 1 648 57 57 LYS HA H 3.954 0.01 1 649 57 57 LYS HB2 H 1.822 0.01 2 650 57 57 LYS HB3 H 1.822 0.01 2 651 57 57 LYS HD2 H 1.583 0.01 2 652 57 57 LYS HD3 H 1.583 0.01 2 653 57 57 LYS HE2 H 2.861 0.01 2 654 57 57 LYS HE3 H 2.861 0.01 2 655 57 57 LYS HG2 H 1.432 0.01 2 656 57 57 LYS HG3 H 1.432 0.01 2 657 57 57 LYS C C 178.127 0.2 1 658 57 57 LYS CA C 58.352 0.2 1 659 57 57 LYS CB C 31.315 0.2 1 660 57 57 LYS CD C 28.081 0.2 1 661 57 57 LYS CE C 41.177 0.2 1 662 57 57 LYS CG C 24.270 0.2 1 663 57 57 LYS N N 116.455 0.2 1 664 58 58 SER H H 7.661 0.01 1 665 58 58 SER HA H 4.115 0.01 1 666 58 58 SER HB2 H 3.882 0.01 2 667 58 58 SER HB3 H 3.799 0.01 2 668 58 58 SER C C 174.827 0.2 1 669 58 58 SER CA C 59.986 0.2 1 670 58 58 SER CB C 62.464 0.2 1 671 58 58 SER N N 113.020 0.2 1 672 59 59 LEU H H 7.917 0.01 1 673 59 59 LEU HA H 4.269 0.01 1 674 59 59 LEU HB2 H 1.119 0.01 2 675 59 59 LEU HB3 H 1.642 0.01 2 676 59 59 LEU HD1 H 0.344 0.01 . 677 59 59 LEU HD2 H 0.751 0.01 . 678 59 59 LEU HG H 1.783 0.01 1 679 59 59 LEU C C 177.627 0.2 1 680 59 59 LEU CA C 54.402 0.2 1 681 59 59 LEU CB C 43.731 0.2 1 682 59 59 LEU CD1 C 24.271 0.2 2 683 59 59 LEU CD2 C 20.598 0.2 2 684 59 59 LEU CG C 24.954 0.2 1 685 59 59 LEU N N 117.463 0.2 1 686 60 60 ASP H H 8.025 0.01 1 687 60 60 ASP HA H 4.566 0.01 1 688 60 60 ASP HB2 H 2.285 0.01 2 689 60 60 ASP HB3 H 2.915 0.01 2 690 60 60 ASP C C 176.627 0.2 1 691 60 60 ASP CA C 52.335 0.2 1 692 60 60 ASP CB C 38.139 0.2 1 693 60 60 ASP N N 117.588 0.2 1 694 61 61 LYS H H 8.100 0.01 1 695 61 61 LYS HA H 4.035 0.01 1 696 61 61 LYS HB2 H 1.865 0.01 2 697 61 61 LYS HB3 H 1.865 0.01 2 698 61 61 LYS HD2 H 1.639 0.01 2 699 61 61 LYS HD3 H 1.639 0.01 2 700 61 61 LYS HE2 H 3.007 0.01 2 701 61 61 LYS HE3 H 3.007 0.01 2 702 61 61 LYS HG2 H 1.575 0.01 2 703 61 61 LYS HG3 H 1.446 0.01 2 704 61 61 LYS C C 176.727 0.2 1 705 61 61 LYS CA C 56.887 0.2 1 706 61 61 LYS CB C 31.653 0.2 1 707 61 61 LYS CD C 27.366 0.2 1 708 61 61 LYS CE C 41.230 0.2 1 709 61 61 LYS CG C 23.711 0.2 1 710 61 61 LYS N N 126.943 0.2 1 711 62 62 ASN H H 7.864 0.01 1 712 62 62 ASN HA H 4.759 0.01 1 713 62 62 ASN HB2 H 2.663 0.01 2 714 62 62 ASN HB3 H 3.175 0.01 2 715 62 62 ASN HD21 H 7.780 0.01 . 716 62 62 ASN HD22 H 6.649 0.01 . 717 62 62 ASN C C 173.727 0.2 1 718 62 62 ASN CA C 50.660 0.2 1 719 62 62 ASN CB C 35.920 0.2 1 720 62 62 ASN N N 113.588 0.2 1 721 62 62 ASN ND2 N 113.104 0.2 1 722 63 63 SER H H 7.613 0.01 1 723 63 63 SER HA H 3.962 0.01 1 724 63 63 SER HB2 H 3.989 0.01 2 725 63 63 SER HB3 H 3.751 0.01 2 726 63 63 SER C C 172.927 0.2 1 727 63 63 SER CA C 58.262 0.2 1 728 63 63 SER CB C 60.708 0.2 1 729 63 63 SER N N 111.592 0.2 1 730 64 64 ASP H H 8.217 0.01 1 731 64 64 ASP HA H 4.653 0.01 1 732 64 64 ASP HB2 H 2.209 0.01 2 733 64 64 ASP HB3 H 2.995 0.01 2 734 64 64 ASP C C 175.927 0.2 1 735 64 64 ASP CA C 51.641 0.2 1 736 64 64 ASP CB C 39.385 0.2 1 737 64 64 ASP N N 118.913 0.2 1 738 65 65 GLN H H 10.239 0.01 1 739 65 65 GLN HA H 3.356 0.01 1 740 65 65 GLN HB2 H 2.181 0.01 2 741 65 65 GLN HB3 H 2.373 0.01 2 742 65 65 GLN HE21 H 7.359 0.01 . 743 65 65 GLN HE22 H 6.614 0.01 . 744 65 65 GLN HG2 H 2.175 0.01 2 745 65 65 GLN HG3 H 2.083 0.01 2 746 65 65 GLN C C 172.627 0.2 1 747 65 65 GLN CA C 56.325 0.2 1 748 65 65 GLN CB C 24.910 0.2 1 749 65 65 GLN CG C 33.745 0.2 1 750 65 65 GLN N N 114.908 0.2 1 751 65 65 GLN NE2 N 112.547 0.2 1 752 66 66 GLU H H 7.710 0.01 1 753 66 66 GLU HA H 4.691 0.01 1 754 66 66 GLU HB2 H 1.555 0.01 2 755 66 66 GLU HB3 H 1.621 0.01 2 756 66 66 GLU HG2 H 2.089 0.01 2 757 66 66 GLU HG3 H 1.893 0.01 2 758 66 66 GLU C C 174.127 0.2 1 759 66 66 GLU CA C 52.987 0.2 1 760 66 66 GLU CB C 32.433 0.2 1 761 66 66 GLU CG C 34.559 0.2 1 762 66 66 GLU N N 115.721 0.2 1 763 67 67 ILE H H 9.938 0.01 1 764 67 67 ILE HA H 5.291 0.01 1 765 67 67 ILE HB H 2.337 0.01 1 766 67 67 ILE HD1 H 0.602 0.01 . 767 67 67 ILE HG12 H 1.064 0.01 2 768 67 67 ILE HG13 H 1.359 0.01 2 769 67 67 ILE HG2 H 1.000 0.01 . 770 67 67 ILE C C 175.627 0.2 1 771 67 67 ILE CA C 56.241 0.2 1 772 67 67 ILE CB C 35.492 0.2 1 773 67 67 ILE CD1 C 9.329 0.2 1 774 67 67 ILE CG1 C 25.721 0.2 1 775 67 67 ILE CG2 C 16.796 0.2 1 776 67 67 ILE N N 125.901 0.2 1 777 68 68 ASP H H 8.794 0.01 1 778 68 68 ASP HA H 5.002 0.01 1 779 68 68 ASP HB2 H 2.548 0.01 2 780 68 68 ASP HB3 H 3.307 0.01 2 781 68 68 ASP C C 174.427 0.2 1 782 68 68 ASP CA C 51.563 0.2 1 783 68 68 ASP CB C 40.493 0.2 1 784 68 68 ASP N N 127.844 0.2 1 785 69 69 PHE H H 9.068 0.01 1 786 69 69 PHE HA H 3.130 0.01 1 787 69 69 PHE HB2 H 2.652 0.01 2 788 69 69 PHE HB3 H 2.349 0.01 2 789 69 69 PHE HD1 H 6.045 0.01 3 790 69 69 PHE HD2 H 6.045 0.01 3 791 69 69 PHE HE1 H 6.840 0.01 3 792 69 69 PHE HE2 H 6.840 0.01 3 793 69 69 PHE C C 176.827 0.2 1 794 69 69 PHE CA C 62.478 0.2 1 795 69 69 PHE CB C 38.096 0.2 1 796 69 69 PHE N N 118.955 0.2 1 797 70 70 LYS H H 8.123 0.01 1 798 70 70 LYS HA H 3.871 0.01 1 799 70 70 LYS HB2 H 1.887 0.01 2 800 70 70 LYS HB3 H 1.887 0.01 2 801 70 70 LYS HD2 H 1.640 0.01 2 802 70 70 LYS HD3 H 1.640 0.01 2 803 70 70 LYS HE2 H 2.857 0.01 2 804 70 70 LYS HE3 H 2.857 0.01 2 805 70 70 LYS HG2 H 1.420 0.01 2 806 70 70 LYS HG3 H 1.420 0.01 2 807 70 70 LYS C C 179.527 0.2 1 808 70 70 LYS CA C 59.457 0.2 1 809 70 70 LYS CB C 30.772 0.2 1 810 70 70 LYS CD C 28.419 0.2 1 811 70 70 LYS CE C 41.302 0.2 1 812 70 70 LYS CG C 24.316 0.2 1 813 70 70 LYS N N 120.287 0.2 1 814 71 71 GLU H H 8.746 0.01 1 815 71 71 GLU HA H 4.099 0.01 1 816 71 71 GLU HB2 H 1.953 0.01 2 817 71 71 GLU HB3 H 1.953 0.01 2 818 71 71 GLU HG2 H 2.833 0.01 2 819 71 71 GLU HG3 H 2.341 0.01 2 820 71 71 GLU C C 179.127 0.2 1 821 71 71 GLU CA C 57.934 0.2 1 822 71 71 GLU CB C 29.266 0.2 1 823 71 71 GLU CG C 36.139 0.2 1 824 71 71 GLU N N 122.207 0.2 1 825 72 72 TYR H H 8.879 0.01 1 826 72 72 TYR HA H 4.010 0.01 1 827 72 72 TYR HB2 H 2.905 0.01 2 828 72 72 TYR HB3 H 2.831 0.01 2 829 72 72 TYR HD1 H 6.854 0.01 3 830 72 72 TYR HD2 H 6.854 0.01 3 831 72 72 TYR HE1 H 6.557 0.01 3 832 72 72 TYR HE2 H 6.557 0.01 3 833 72 72 TYR C C 175.927 0.2 1 834 72 72 TYR CA C 58.551 0.2 1 835 72 72 TYR CB C 38.072 0.2 1 836 72 72 TYR N N 121.813 0.2 1 837 73 73 SER H H 8.414 0.01 1 838 73 73 SER HA H 3.462 0.01 1 839 73 73 SER HB2 H 3.823 0.01 2 840 73 73 SER HB3 H 3.556 0.01 2 841 73 73 SER C C 175.127 0.2 1 842 73 73 SER CA C 61.876 0.2 1 843 73 73 SER CB C 61.327 0.2 1 844 73 73 SER N N 117.840 0.2 1 845 74 74 VAL H H 7.363 0.01 1 846 74 74 VAL HA H 3.584 0.01 1 847 74 74 VAL HB H 2.223 0.01 1 848 74 74 VAL HG1 H 1.007 0.01 . 849 74 74 VAL HG2 H 0.861 0.01 . 850 74 74 VAL C C 178.027 0.2 1 851 74 74 VAL CA C 65.397 0.2 1 852 74 74 VAL CB C 30.300 0.2 1 853 74 74 VAL CG1 C 21.906 0.2 2 854 74 74 VAL CG2 C 20.029 0.2 2 855 74 74 VAL N N 123.439 0.2 1 856 75 75 PHE H H 7.282 0.01 1 857 75 75 PHE HA H 4.562 0.01 1 858 75 75 PHE HB2 H 3.171 0.01 2 859 75 75 PHE HB3 H 3.425 0.01 2 860 75 75 PHE HD1 H 6.999 0.01 3 861 75 75 PHE HD2 H 6.999 0.01 3 862 75 75 PHE HE1 H 6.961 0.01 3 863 75 75 PHE HE2 H 6.961 0.01 3 864 75 75 PHE HZ H 6.813 0.01 1 865 75 75 PHE C C 176.127 0.2 1 866 75 75 PHE CA C 57.851 0.2 1 867 75 75 PHE CB C 36.863 0.2 1 868 75 75 PHE N N 122.766 0.2 1 869 76 76 LEU H H 7.823 0.01 1 870 76 76 LEU HA H 3.445 0.01 1 871 76 76 LEU HB2 H 1.715 0.01 2 872 76 76 LEU HB3 H 0.921 0.01 2 873 76 76 LEU HD1 H 0.555 0.01 . 874 76 76 LEU HD2 H 0.420 0.01 . 875 76 76 LEU HG H 0.982 0.01 1 876 76 76 LEU C C 178.927 0.2 1 877 76 76 LEU CA C 56.891 0.2 1 878 76 76 LEU CB C 39.917 0.2 1 879 76 76 LEU CD1 C 25.255 0.2 2 880 76 76 LEU CD2 C 19.990 0.2 2 881 76 76 LEU CG C 24.767 0.2 1 882 76 76 LEU N N 115.619 0.2 1 883 77 77 THR H H 7.858 0.01 1 884 77 77 THR HA H 3.665 0.01 1 885 77 77 THR HB H 4.167 0.01 1 886 77 77 THR HG1 H 5.163 0.01 1 887 77 77 THR HG2 H 1.123 0.01 . 888 77 77 THR C C 175.427 0.2 1 889 77 77 THR CA C 66.127 0.2 1 890 77 77 THR CB C 67.585 0.2 1 891 77 77 THR CG2 C 21.613 0.2 1 892 77 77 THR N N 113.417 0.2 1 893 78 78 MET H H 7.970 0.01 1 894 78 78 MET HA H 3.935 0.01 1 895 78 78 MET HB2 H 2.309 0.01 2 896 78 78 MET HB3 H 2.156 0.01 2 897 78 78 MET HE H 2.004 0.01 . 898 78 78 MET HG2 H 2.693 0.01 2 899 78 78 MET HG3 H 2.464 0.01 2 900 78 78 MET C C 179.127 0.2 1 901 78 78 MET CA C 58.780 0.2 1 902 78 78 MET CB C 31.501 0.2 1 903 78 78 MET CE C 15.533 0.2 1 904 78 78 MET CG C 30.622 0.2 1 905 78 78 MET N N 122.745 0.2 1 906 79 79 LEU H H 7.898 0.01 1 907 79 79 LEU HA H 3.870 0.01 1 908 79 79 LEU HB2 H 1.038 0.01 2 909 79 79 LEU HB3 H 1.650 0.01 2 910 79 79 LEU HD1 H 0.070 0.01 . 911 79 79 LEU HD2 H 0.532 0.01 . 912 79 79 LEU HG H 1.013 0.01 1 913 79 79 LEU C C 178.427 0.2 1 914 79 79 LEU CA C 56.843 0.2 1 915 79 79 LEU CB C 41.099 0.2 1 916 79 79 LEU CD1 C 24.439 0.2 2 917 79 79 LEU CD2 C 21.251 0.2 2 918 79 79 LEU CG C 24.900 0.2 1 919 79 79 LEU N N 120.989 0.2 1 920 80 80 CYS H H 8.400 0.01 1 921 80 80 CYS HA H 3.830 0.01 1 922 80 80 CYS HB2 H 2.715 0.01 2 923 80 80 CYS HB3 H 3.162 0.01 2 924 80 80 CYS HG H 2.395 0.01 1 925 80 80 CYS C C 175.927 0.2 1 926 80 80 CYS CA C 64.044 0.2 1 927 80 80 CYS CB C 25.626 0.2 1 928 80 80 CYS N N 117.746 0.2 1 929 81 81 MET H H 8.295 0.01 1 930 81 81 MET HA H 4.023 0.01 1 931 81 81 MET HB2 H 2.203 0.01 2 932 81 81 MET HB3 H 2.126 0.01 2 933 81 81 MET HE H 2.060 0.01 . 934 81 81 MET HG2 H 2.807 0.01 2 935 81 81 MET HG3 H 2.670 0.01 2 936 81 81 MET C C 177.327 0.2 1 937 81 81 MET CA C 57.601 0.2 1 938 81 81 MET CB C 30.668 0.2 1 939 81 81 MET CE C 16.149 0.2 1 940 81 81 MET CG C 31.744 0.2 1 941 81 81 MET N N 117.598 0.2 1 942 82 82 ALA H H 7.624 0.01 1 943 82 82 ALA HA H 4.061 0.01 1 944 82 82 ALA HB H 1.386 0.01 . 945 82 82 ALA C C 179.627 0.2 1 946 82 82 ALA CA C 53.856 0.2 1 947 82 82 ALA CB C 16.794 0.2 1 948 82 82 ALA N N 121.886 0.2 1 949 83 83 TYR H H 8.476 0.01 1 950 83 83 TYR HA H 4.147 0.01 1 951 83 83 TYR HB2 H 2.849 0.01 2 952 83 83 TYR HB3 H 3.081 0.01 2 953 83 83 TYR HD1 H 7.014 0.01 3 954 83 83 TYR HD2 H 7.014 0.01 3 955 83 83 TYR HE1 H 6.666 0.01 3 956 83 83 TYR HE2 H 6.666 0.01 3 957 83 83 TYR C C 178.127 0.2 1 958 83 83 TYR CA C 60.066 0.2 1 959 83 83 TYR CB C 36.546 0.2 1 960 83 83 TYR N N 119.136 0.2 1 961 84 84 ASN H H 8.386 0.01 1 962 84 84 ASN HA H 4.221 0.01 1 963 84 84 ASN HB2 H 1.599 0.01 2 964 84 84 ASN HB3 H 2.293 0.01 2 965 84 84 ASN HD21 H 7.172 0.01 . 966 84 84 ASN HD22 H 6.405 0.01 . 967 84 84 ASN C C 175.427 0.2 1 968 84 84 ASN CA C 56.123 0.2 1 969 84 84 ASN CB C 37.387 0.2 1 970 84 84 ASN N N 120.692 0.2 1 971 84 84 ASN ND2 N 113.576 0.2 1 972 85 85 ASP H H 7.611 0.01 1 973 85 85 ASP HA H 4.234 0.01 1 974 85 85 ASP HB2 H 2.459 0.01 2 975 85 85 ASP HB3 H 2.613 0.01 2 976 85 85 ASP C C 178.227 0.2 1 977 85 85 ASP CA C 56.752 0.2 1 978 85 85 ASP CB C 38.688 0.2 1 979 85 85 ASP N N 118.378 0.2 1 980 86 86 PHE H H 7.538 0.01 1 981 86 86 PHE HA H 4.291 0.01 1 982 86 86 PHE HB2 H 3.035 0.01 2 983 86 86 PHE HB3 H 2.984 0.01 2 984 86 86 PHE HD1 H 6.965 0.01 3 985 86 86 PHE HD2 H 6.965 0.01 3 986 86 86 PHE HE1 H 7.080 0.01 3 987 86 86 PHE HE2 H 7.080 0.01 3 988 86 86 PHE C C 176.627 0.2 1 989 86 86 PHE CA C 58.743 0.2 1 990 86 86 PHE CB C 37.488 0.2 1 991 86 86 PHE N N 118.712 0.2 1 992 87 87 PHE H H 8.132 0.01 1 993 87 87 PHE HA H 3.906 0.01 1 994 87 87 PHE HB2 H 2.957 0.01 2 995 87 87 PHE HB3 H 3.030 0.01 2 996 87 87 PHE HD1 H 6.740 0.01 3 997 87 87 PHE HD2 H 6.740 0.01 3 998 87 87 PHE HE1 H 6.809 0.01 3 999 87 87 PHE HE2 H 6.809 0.01 3 1000 87 87 PHE C C 176.627 0.2 1 1001 87 87 PHE CA C 59.554 0.2 1 1002 87 87 PHE CB C 38.017 0.2 1 1003 87 87 PHE N N 121.649 0.2 1 1004 88 88 LEU H H 7.953 0.01 1 1005 88 88 LEU HA H 3.775 0.01 1 1006 88 88 LEU HB2 H 1.320 0.01 2 1007 88 88 LEU HB3 H 1.674 0.01 2 1008 88 88 LEU HD1 H 0.824 0.01 . 1009 88 88 LEU HD2 H 0.697 0.01 . 1010 88 88 LEU HG H 1.708 0.01 1 1011 88 88 LEU C C 177.627 0.2 1 1012 88 88 LEU CA C 55.078 0.2 1 1013 88 88 LEU CB C 41.226 0.2 1 1014 88 88 LEU CD1 C 24.954 0.2 2 1015 88 88 LEU CD2 C 21.783 0.2 2 1016 88 88 LEU CG C 25.583 0.2 1 1017 88 88 LEU N N 118.897 0.2 1 1018 89 89 GLU H H 7.475 0.01 1 1019 89 89 GLU HA H 3.914 0.01 1 1020 89 89 GLU HB2 H 1.879 0.01 2 1021 89 89 GLU HB3 H 1.879 0.01 2 1022 89 89 GLU HG2 H 2.207 0.01 2 1023 89 89 GLU HG3 H 2.150 0.01 2 1024 89 89 GLU C C 176.127 0.2 1 1025 89 89 GLU CA C 56.926 0.2 1 1026 89 89 GLU CB C 28.567 0.2 1 1027 89 89 GLU CG C 34.941 0.2 1 1028 89 89 GLU N N 119.332 0.2 1 1029 90 90 ASP H H 7.750 0.01 1 1030 90 90 ASP HA H 4.370 0.01 1 1031 90 90 ASP HB2 H 2.227 0.01 2 1032 90 90 ASP HB3 H 2.381 0.01 2 1033 90 90 ASP C C 175.227 0.2 1 1034 90 90 ASP CA C 53.593 0.2 1 1035 90 90 ASP CB C 40.323 0.2 1 1036 90 90 ASP N N 118.945 0.2 1 1037 91 91 ASN H H 7.681 0.01 1 1038 91 91 ASN HA H 4.495 0.01 1 1039 91 91 ASN HB2 H 2.200 0.01 2 1040 91 91 ASN HB3 H 2.468 0.01 2 1041 91 91 ASN HD21 H 6.564 0.01 . 1042 91 91 ASN HD22 H 7.082 0.01 . 1043 91 91 ASN C C 173.027 0.2 1 1044 91 91 ASN CA C 52.041 0.2 1 1045 91 91 ASN CB C 38.072 0.2 1 1046 91 91 ASN N N 118.171 0.2 1 1047 91 91 ASN ND2 N 114.444 0.2 1 1048 92 92 LYS H H 7.487 0.01 1 1049 92 92 LYS HA H 3.906 0.01 1 1050 92 92 LYS HB2 H 1.667 0.01 2 1051 92 92 LYS HB3 H 1.586 0.01 2 1052 92 92 LYS HD2 H 1.506 0.01 2 1053 92 92 LYS HD3 H 1.506 0.01 2 1054 92 92 LYS HE2 H 2.832 0.01 2 1055 92 92 LYS HE3 H 2.832 0.01 2 1056 92 92 LYS HG2 H 1.232 0.01 2 1057 92 92 LYS HG3 H 1.232 0.01 2 1058 92 92 LYS CA C 56.374 0.2 1 1059 92 92 LYS CB C 32.449 0.2 1 1060 92 92 LYS CD C 28.272 0.2 1 1061 92 92 LYS CE C 41.283 0.2 1 1062 92 92 LYS CG C 23.767 0.2 1 1063 92 92 LYS N N 126.044 0.2 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700.13 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 THR N 1.06849 0.03174 2 6 GLU N 0.88731 0.07228 3 8 ALA N 0.77821 0.02895 4 9 LEU N 0.83893 0.03589 5 10 THR N 0.87796 0.04571 6 11 THR N 1.07817 0.04382 7 12 MET N 0.70922 0.06036 8 14 THR N 0.86505 0.03944 9 15 THR N 0.84317 0.03562 10 16 PHE N 0.81633 0.01333 11 17 HIS N 0.815 0.01979 12 18 LYS N 0.77942 0.02223 13 19 TYR N 0.79618 0.0412 14 20 SER N 0.87796 0.03831 15 21 GLY N 0.98232 0.05298 16 22 ARG N 0.94787 0.04753 17 23 GLU N 0.82169 0.02721 18 25 SER N 1.16414 0.05733 19 27 LEU N 0.99701 0.09006 20 28 THR N 0.91241 0.04462 21 29 LEU N 0.68966 0.06801 22 30 SER N 0.85106 0.05403 23 31 ARG N 0.92251 0.06076 24 32 LYS N 0.94697 0.0139 25 33 GLU N 0.96061 0.03396 26 34 LEU N 0.99108 0.05569 27 35 LYS N 0.86356 0.05026 28 36 GLU N 0.91912 0.0223 29 37 LEU N 0.93371 0.03287 30 39 LYS N 0.84818 0.06863 31 40 LYS N 0.87951 0.01856 32 41 GLU N 0.81037 0.02955 33 44 LEU N 1.17426 0.10245 34 45 GLY N 1.31148 0.04627 35 48 LYS N 1.10023 0.05012 36 50 SER N 1.20424 0.05453 37 53 ASP N 0.95877 0.02491 38 54 ASP N 1.00261 0.04373 39 55 LEU N 0.9311 0.05176 40 56 MET N 0.90334 0.04496 41 57 LYS N 0.88731 0.04291 42 58 SER N 0.87951 0.02421 43 59 LEU N 0.79177 0.06896 44 60 ASP N 0.81967 0.02096 45 61 LYS N 0.79491 0.01081 46 63 SER N 0.91575 0.07254 47 64 ASP N 0.94697 0.06232 48 65 GLN N 0.93545 0.04078 49 66 GLU N 0.94429 0.01774 50 67 ILE N 0.93284 0.0335 51 68 ASP N 0.99206 0.02549 52 69 PHE N 0.95147 0.05441 53 70 LYS N 0.94787 0.07098 54 72 TYR N 0.94429 0.02764 55 74 VAL N 0.8881 0.0153 56 75 PHE N 0.74516 0.07774 57 76 LEU N 0.91827 0.03693 58 78 MET N 0.757 0.03627 59 79 LEU N 0.92336 0.05815 60 81 MET N 0.90171 0.04179 61 82 ALA N 0.86957 0.04673 62 85 ASP N 0.9311 0.0124 63 86 PHE N 0.79302 0.01277 64 87 PHE N 1 0.0652 65 88 LEU N 0.93897 0.02283 66 89 GLU N 1.0017 0.02398 67 90 ASP N 1.27518 0.0496 68 91 ASN N 1.37817 0.03001 69 92 LYS N 1.04592 0.01138 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700.13 _T2_coherence_type Nx _T2_value_units s-1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 THR N 18.98975 0.93037 . . 2 6 GLU N 26.31579 1.25346 . . 3 8 ALA N 24.1838 0.45677 . . 4 9 LEU N 25.67394 0.83053 . . 5 10 THR N 26.40613 1.74321 . . 6 11 THR N 26.17116 0.73287 . . 7 12 MET N 23.99808 1.04239 . . 8 14 THR N 26.11648 1.10495 . . 9 15 THR N 24.98126 0.55666 . . 10 16 PHE N 25.74665 0.66952 . . 11 17 HIS N 25.56237 1.72507 . . 12 18 LYS N 24.0616 0.77581 . . 13 19 TYR N 21.81501 0.93275 . . 14 20 SER N 20.76843 0.91873 . . 15 21 GLY N 24.02114 0.66934 . . 16 22 ARG N 25.35497 0.97717 . . 17 23 GLU N 22.77904 1.4892 . . 18 25 SER N 27.69316 0.91262 . . 19 27 LEU N 27.24053 1.09081 . . 20 28 THR N 22.73761 0.79618 . . 21 29 LEU N 21.29472 2.55754 . . 22 30 SER N 17.68034 0.77211 . . 23 31 ARG N 21.41786 0.47707 . . 24 32 LYS N 22.55809 1.05336 . . 25 33 GLU N 23.75861 1.8684 . . 26 34 LEU N 22.81022 1.33198 . . 27 35 LYS N 23.87205 0.50434 . . 28 36 GLU N 22.25189 0.55952 . . 29 37 LEU N 20.81599 0.55896 . . 30 39 LYS N 23.57934 1.48448 . . 31 40 LYS N 21.07926 1.30635 . . 32 41 GLU N 23.64625 0.99528 . . 33 44 LEU N 22.22716 2.10464 . . 34 45 GLY N 13.16829 0.62425 . . 35 48 LYS N 24.83238 1.15313 . . 36 50 SER N 27.88622 1.15869 . . 37 53 ASP N 22.65519 1.50384 . . 38 54 ASP N 23.03086 0.76911 . . 39 55 LEU N 22.04586 0.51032 . . 40 56 MET N 23.43567 1.26323 . . 41 57 LYS N 21.67787 0.83178 . . 42 58 SER N 21.07038 0.55051 . . 43 59 LEU N 24.39024 0.78525 . . 44 60 ASP N 20.23882 0.42599 . . 45 61 LYS N 20.69965 1.01549 . . 46 63 SER N 21.44542 0.60248 . . 47 64 ASP N 23.41372 0.63591 . . 48 65 GLN N 24.69136 1.8046 . . 49 66 GLU N 22.6142 0.97678 . . 50 67 ILE N 20.05214 1.11378 . . 51 68 ASP N 19.36858 1.47056 . . 52 69 PHE N 24.95633 0.84703 . . 53 70 LYS N 22.11411 0.54772 . . 54 73 SER N 23.08403 0.77799 . . 55 74 VAL N 22.90426 1.42693 . . 56 75 PHE N 24.17211 0.65441 . . 57 76 LEU N 22.73244 0.49506 . . 58 78 MET N 21.9106 0.98895 . . 59 79 LEU N 21.42704 1.15698 . . 60 81 MET N 25.13826 1.74413 . . 61 82 ALA N 22.30152 0.7709 . . 62 85 ASP N 20.58884 0.58922 . . 63 86 PHE N 21.72496 0.21144 . . 64 87 PHE N 20.06823 0.49536 . . 65 88 LEU N 23.19109 0.80674 . . 66 89 GLU N 16.91761 0.2759 . . 67 90 ASP N 12.31072 0.17126 . . 68 91 ASN N 8.31255 0.16722 . . 69 92 LYS N 3.87747 0.1084 . . stop_ save_ save_heteronuclear_NOE_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '1H-15N NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 700.13 _Mol_system_component_name entity_1 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 19000 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 THR 0.62008 0.06308 6 GLU 0.9556 0.07523 8 ALA 0.8591 0.05511 9 LEU 0.826 0.06061 10 THR 0.93773 0.06513 12 MET 0.86773 0.07016 14 THR 0.7576 0.05455 15 THR 0.90113 0.04221 16 PHE 0.84451 0.05428 17 HIS 0.95 0.08087 18 LYS 0.92218 0.0503 19 TYR 0.95 0.068 20 SER 0.95 0.07239 21 GLY 0.84206 0.05764 22 ARG 0.76032 0.03955 23 GLU 0.86692 0.05541 24 GLY 0.96 0.15637 25 SER 0.90238 0.07057 27 LEU 0.7566 0.05122 28 THR 0.94743 0.04988 29 LEU 0.94 0.11632 30 SER 0.95921 0.09634 31 ARG 0.963 0.06098 32 LYS 0.96285 0.05564 33 GLU 0.96539 0.07141 34 LEU 0.89084 0.05675 35 LYS 0.92733 0.04955 36 GLU 0.85209 0.04057 37 LEU 0.61493 0.03816 39 LYS 0.90606 0.06097 40 LYS 0.95831 0.06181 41 GLU 0.88828 0.07341 44 LEU 0.41872 0.05978 45 GLY 0.58001 0.03081 48 LYS 0.39881 0.05455 50 SER 0.82322 0.08979 53 ASP 0.85329 0.04042 54 ASP 0.80186 0.04035 55 LEU 0.82794 0.04827 56 MET 0.84172 0.04686 57 LYS 0.89704 0.05309 58 SER 0.88581 0.03942 59 LEU 0.70678 0.04927 60 ASP 0.81631 0.0498 61 LYS 0.68829 0.05229 63 SER 0.82167 0.04042 64 ASP 0.92746 0.04106 65 GLN 0.91884 0.06432 66 GLU 0.81494 0.03728 67 ILE 0.87682 0.07028 68 ASP 0.84542 0.07612 69 PHE 0.90658 0.07262 70 LYS 0.83449 0.05142 73 SER 0.89771 0.04026 74 VAL 0.946 0.07728 75 PHE 0.86888 0.06898 76 LEU 0.938 0.06135 78 MET 0.954 0.07002 79 LEU 0.75275 0.06423 81 MET 0.84504 0.05623 82 ALA 0.84061 0.05086 85 ASP 0.72151 0.03899 86 PHE 0.81167 0.02679 87 PHE 0.8608 0.06912 88 LEU 0.8469 0.06091 89 GLU 0.59171 0.02481 90 ASP 0.41239 0.01933 91 ASN 0.11448 0.01277 92 LYS -0.43884 -0.01068 stop_ save_