data_16033 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure and dynamics of S100A5 in the apo states ; _BMRB_accession_number 16033 _BMRB_flat_file_name bmr16033.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" 576 "13C chemical shifts" 392 "15N chemical shifts" 92 "T1 relaxation values" 67 "T2 relaxation values" 67 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 16034 'Ca complex 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' _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 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 16034 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_ #################### # 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 3.997 0.01 1 2 1 1 MET HB2 H 2.044 0.01 2 3 1 1 MET HB3 H 2.044 0.01 2 4 1 1 MET HE H 1.975 0.01 . 5 1 1 MET HG2 H 2.493 0.01 2 6 1 1 MET HG3 H 2.493 0.01 2 7 1 1 MET C C 180.127 0.2 1 8 1 1 MET CA C 56.890 0.2 1 9 1 1 MET CB C 34.697 0.2 1 10 1 1 MET CE C 18.376 0.2 1 11 1 1 MET CG C 32.428 0.2 1 12 2 2 GLU H H 8.722 0.01 1 13 2 2 GLU HA H 4.557 0.01 1 14 2 2 GLU HB2 H 1.804 0.01 2 15 2 2 GLU HB3 H 1.928 0.01 2 16 2 2 GLU HG2 H 2.150 0.01 2 17 2 2 GLU HG3 H 2.150 0.01 2 18 2 2 GLU C C 175.827 0.2 1 19 2 2 GLU CA C 58.063 0.2 1 20 2 2 GLU CB C 33.147 0.2 1 21 2 2 GLU CG C 38.422 0.2 1 22 2 2 GLU N N 124.627 0.2 1 23 3 3 THR H H 8.670 0.01 1 24 3 3 THR HA H 4.616 0.01 1 25 3 3 THR HB H 4.756 0.01 1 26 3 3 THR HG2 H 1.162 0.01 . 27 3 3 THR CA C 61.734 0.2 1 28 3 3 THR CB C 70.590 0.2 1 29 3 3 THR CG2 C 24.303 0.2 1 30 3 3 THR N N 116.274 0.2 1 31 4 4 PRO HA H 4.161 0.01 1 32 4 4 PRO HB2 H 2.346 0.01 2 33 4 4 PRO HB3 H 1.854 0.01 2 34 4 4 PRO HD2 H 3.817 0.01 2 35 4 4 PRO HD3 H 4.036 0.01 2 36 4 4 PRO HG2 H 2.179 0.01 2 37 4 4 PRO HG3 H 1.935 0.01 2 38 4 4 PRO C C 172.227 0.2 1 39 4 4 PRO CA C 68.211 0.2 1 40 4 4 PRO CB C 33.796 0.2 1 41 4 4 PRO CD C 52.090 0.2 1 42 4 4 PRO CG C 29.782 0.2 1 43 5 5 LEU H H 9.207 0.01 1 44 5 5 LEU HA H 4.038 0.01 1 45 5 5 LEU HB2 H 1.523 0.01 2 46 5 5 LEU HB3 H 1.694 0.01 2 47 5 5 LEU HD1 H 0.779 0.01 . 48 5 5 LEU HD2 H 0.880 0.01 . 49 5 5 LEU HG H 1.537 0.01 1 50 5 5 LEU C C 174.327 0.2 1 51 5 5 LEU CA C 59.483 0.2 1 52 5 5 LEU CB C 43.877 0.2 1 53 5 5 LEU CD1 C 27.588 0.2 2 54 5 5 LEU CD2 C 24.702 0.2 2 55 5 5 LEU CG C 28.732 0.2 1 56 5 5 LEU N N 119.157 0.2 1 57 6 6 GLU H H 7.661 0.01 1 58 6 6 GLU HA H 3.755 0.01 1 59 6 6 GLU HB2 H 2.205 0.01 2 60 6 6 GLU HB3 H 2.205 0.01 2 61 6 6 GLU HG2 H 2.407 0.01 2 62 6 6 GLU HG3 H 2.222 0.01 2 63 6 6 GLU C C 172.727 0.2 1 64 6 6 GLU CA C 61.953 0.2 1 65 6 6 GLU CB C 31.354 0.2 1 66 6 6 GLU CG C 39.174 0.2 1 67 6 6 GLU N N 119.837 0.2 1 68 7 7 LYS H H 8.430 0.01 1 69 7 7 LYS HA H 3.921 0.01 1 70 7 7 LYS HB2 H 1.790 0.01 2 71 7 7 LYS HB3 H 1.830 0.01 2 72 7 7 LYS HD2 H 1.535 0.01 2 73 7 7 LYS HD3 H 1.535 0.01 2 74 7 7 LYS HE2 H 2.847 0.01 2 75 7 7 LYS HE3 H 2.847 0.01 2 76 7 7 LYS HG2 H 1.300 0.01 2 77 7 7 LYS HG3 H 1.300 0.01 2 78 7 7 LYS C C 172.927 0.2 1 79 7 7 LYS CA C 61.312 0.2 1 80 7 7 LYS CB C 33.861 0.2 1 81 7 7 LYS CD C 30.863 0.2 1 82 7 7 LYS CE C 43.715 0.2 1 83 7 7 LYS CG C 26.739 0.2 1 84 7 7 LYS N N 119.023 0.2 1 85 8 8 ALA H H 8.079 0.01 1 86 8 8 ALA HA H 4.085 0.01 1 87 8 8 ALA HB H 1.618 0.01 . 88 8 8 ALA C C 173.027 0.2 1 89 8 8 ALA CA C 56.967 0.2 1 90 8 8 ALA CB C 20.140 0.2 1 91 8 8 ALA N N 123.824 0.2 1 92 9 9 LEU H H 8.032 0.01 1 93 9 9 LEU HA H 4.061 0.01 1 94 9 9 LEU HB2 H 1.939 0.01 2 95 9 9 LEU HB3 H 1.939 0.01 2 96 9 9 LEU HD1 H 0.717 0.01 . 97 9 9 LEU HD2 H 0.804 0.01 . 98 9 9 LEU HG H 1.844 0.01 1 99 9 9 LEU C C 172.527 0.2 1 100 9 9 LEU CA C 60.071 0.2 1 101 9 9 LEU CB C 42.714 0.2 1 102 9 9 LEU CD1 C 23.598 0.2 2 103 9 9 LEU CD2 C 27.367 0.2 2 104 9 9 LEU CG C 28.689 0.2 1 105 9 9 LEU N N 118.643 0.2 1 106 10 10 THR H H 8.686 0.01 1 107 10 10 THR HA H 3.798 0.01 1 108 10 10 THR HB H 4.326 0.01 1 109 10 10 THR HG2 H 1.173 0.01 . 110 10 10 THR C C 175.127 0.2 1 111 10 10 THR CA C 69.282 0.2 1 112 10 10 THR CB C 70.132 0.2 1 113 10 10 THR CG2 C 24.049 0.2 1 114 10 10 THR N N 117.087 0.2 1 115 11 11 THR H H 8.628 0.01 1 116 11 11 THR HA H 3.961 0.01 1 117 11 11 THR HB H 4.363 0.01 1 118 11 11 THR HG2 H 0.965 0.01 . 119 11 11 THR C C 174.427 0.2 1 120 11 11 THR CA C 68.408 0.2 1 121 11 11 THR CB C 69.107 0.2 1 122 11 11 THR CG2 C 23.172 0.2 1 123 11 11 THR N N 120.770 0.2 1 124 12 12 MET H H 8.390 0.01 1 125 12 12 MET HA H 3.956 0.01 1 126 12 12 MET HB2 H 2.698 0.01 2 127 12 12 MET HB3 H 2.598 0.01 2 128 12 12 MET HE H 1.809 0.01 . 129 12 12 MET HG2 H 2.319 0.01 2 130 12 12 MET HG3 H 2.274 0.01 2 131 12 12 MET C C 175.127 0.2 1 132 12 12 MET CA C 62.750 0.2 1 133 12 12 MET CB C 34.952 0.2 1 134 12 12 MET CE C 18.031 0.2 1 135 12 12 MET CG C 34.397 0.2 1 136 12 12 MET N N 124.388 0.2 1 137 13 13 VAL H H 8.104 0.01 1 138 13 13 VAL HA H 3.576 0.01 1 139 13 13 VAL HB H 2.056 0.01 1 140 13 13 VAL HG1 H 0.728 0.01 . 141 13 13 VAL HG2 H 0.033 0.01 . 142 13 13 VAL C C 175.327 0.2 1 143 13 13 VAL CA C 68.958 0.2 1 144 13 13 VAL CB C 33.703 0.2 1 145 13 13 VAL CG1 C 24.923 0.2 2 146 13 13 VAL CG2 C 22.293 0.2 2 147 13 13 VAL N N 121.753 0.2 1 148 14 14 THR H H 9.186 0.01 1 149 14 14 THR HA H 3.774 0.01 1 150 14 14 THR HB H 4.172 0.01 1 151 14 14 THR HG2 H 1.192 0.01 . 152 14 14 THR C C 173.927 0.2 1 153 14 14 THR CA C 67.955 0.2 1 154 14 14 THR CB C 70.504 0.2 1 155 14 14 THR CG2 C 23.472 0.2 1 156 14 14 THR N N 114.911 0.2 1 157 15 15 THR H H 8.453 0.01 1 158 15 15 THR HA H 3.859 0.01 1 159 15 15 THR HB H 4.198 0.01 1 160 15 15 THR HG1 H 5.062 0.01 1 161 15 15 THR HG2 H 1.328 0.01 . 162 15 15 THR C C 178.127 0.2 1 163 15 15 THR CA C 69.609 0.2 1 164 15 15 THR CB C 70.511 0.2 1 165 15 15 THR CG2 C 23.341 0.2 1 166 15 15 THR N N 118.791 0.2 1 167 16 16 PHE H H 7.207 0.01 1 168 16 16 PHE HA H 3.572 0.01 1 169 16 16 PHE HB2 H 3.257 0.01 2 170 16 16 PHE HB3 H 2.728 0.01 2 171 16 16 PHE HD1 H 6.979 0.01 3 172 16 16 PHE HD2 H 6.979 0.01 3 173 16 16 PHE HE1 H 6.212 0.01 3 174 16 16 PHE HE2 H 6.212 0.01 3 175 16 16 PHE C C 178.527 0.2 1 176 16 16 PHE CA C 64.090 0.2 1 177 16 16 PHE CB C 41.091 0.2 1 178 16 16 PHE N N 121.331 0.2 1 179 17 17 HIS H H 8.393 0.01 1 180 17 17 HIS HA H 5.329 0.01 1 181 17 17 HIS HB2 H 2.958 0.01 2 182 17 17 HIS HB3 H 2.798 0.01 2 183 17 17 HIS C C 174.627 0.2 1 184 17 17 HIS CA C 56.667 0.2 1 185 17 17 HIS CB C 32.397 0.2 1 186 17 17 HIS N N 117.858 0.2 1 187 18 18 LYS H H 7.767 0.01 1 188 18 18 LYS HA H 3.553 0.01 1 189 18 18 LYS HB2 H 1.923 0.01 2 190 18 18 LYS HB3 H 1.771 0.01 2 191 18 18 LYS HD2 H 1.550 0.01 2 192 18 18 LYS HD3 H 1.550 0.01 2 193 18 18 LYS HE2 H 2.593 0.01 2 194 18 18 LYS HE3 H 2.593 0.01 2 195 18 18 LYS HG2 H 1.244 0.01 2 196 18 18 LYS HG3 H 1.244 0.01 2 197 18 18 LYS C C 175.527 0.2 1 198 18 18 LYS CA C 61.301 0.2 1 199 18 18 LYS CB C 33.523 0.2 1 200 18 18 LYS CD C 31.288 0.2 1 201 18 18 LYS CE C 43.710 0.2 1 202 18 18 LYS CG C 26.074 0.2 1 203 18 18 LYS N N 120.691 0.2 1 204 19 19 TYR H H 7.079 0.01 1 205 19 19 TYR HA H 3.993 0.01 1 206 19 19 TYR HB2 H 2.539 0.01 2 207 19 19 TYR HB3 H 2.488 0.01 2 208 19 19 TYR HD1 H 7.306 0.01 3 209 19 19 TYR HD2 H 7.306 0.01 3 210 19 19 TYR HE1 H 6.585 0.01 3 211 19 19 TYR HE2 H 6.585 0.01 3 212 19 19 TYR C C 174.227 0.2 1 213 19 19 TYR CA C 61.287 0.2 1 214 19 19 TYR CB C 42.066 0.2 1 215 19 19 TYR N N 114.592 0.2 1 216 20 20 SER H H 9.708 0.01 1 217 20 20 SER HA H 4.117 0.01 1 218 20 20 SER HB2 H 3.526 0.01 2 219 20 20 SER HB3 H 3.526 0.01 2 220 20 20 SER C C 175.227 0.2 1 221 20 20 SER CA C 60.135 0.2 1 222 20 20 SER CB C 63.159 0.2 1 223 20 20 SER N N 121.764 0.2 1 224 21 21 GLY H H 8.146 0.01 1 225 21 21 GLY HA2 H 3.956 0.01 2 226 21 21 GLY HA3 H 3.571 0.01 2 227 21 21 GLY C C 177.927 0.2 1 228 21 21 GLY CA C 46.646 0.2 1 229 21 21 GLY N N 106.982 0.2 1 230 22 22 ARG H H 7.007 0.01 1 231 22 22 ARG HA H 3.815 0.01 1 232 22 22 ARG HB2 H 1.730 0.01 2 233 22 22 ARG HB3 H 1.730 0.01 2 234 22 22 ARG HD2 H 3.088 0.01 2 235 22 22 ARG HD3 H 3.088 0.01 2 236 22 22 ARG HG2 H 1.625 0.01 2 237 22 22 ARG HG3 H 1.458 0.01 2 238 22 22 ARG C C 175.927 0.2 1 239 22 22 ARG CA C 60.766 0.2 1 240 22 22 ARG CB C 32.302 0.2 1 241 22 22 ARG CD C 45.595 0.2 1 242 22 22 ARG CG C 28.918 0.2 1 243 22 22 ARG N N 118.055 0.2 1 244 23 23 GLU H H 7.551 0.01 1 245 23 23 GLU HA H 4.436 0.01 1 246 23 23 GLU HB2 H 2.031 0.01 2 247 23 23 GLU HB3 H 1.768 0.01 2 248 23 23 GLU HG2 H 2.032 0.01 2 249 23 23 GLU HG3 H 2.032 0.01 2 250 23 23 GLU C C 177.727 0.2 1 251 23 23 GLU CA C 56.853 0.2 1 252 23 23 GLU CB C 33.988 0.2 1 253 23 23 GLU CG C 36.800 0.2 1 254 23 23 GLU N N 114.631 0.2 1 255 24 24 GLY H H 8.376 0.01 1 256 24 24 GLY HA2 H 3.771 0.01 2 257 24 24 GLY HA3 H 3.567 0.01 2 258 24 24 GLY C C 177.127 0.2 1 259 24 24 GLY CA C 47.718 0.2 1 260 24 24 GLY N N 107.626 0.2 1 261 25 25 SER H H 8.443 0.01 1 262 25 25 SER HA H 4.314 0.01 1 263 25 25 SER HB2 H 3.899 0.01 2 264 25 25 SER HB3 H 3.814 0.01 2 265 25 25 SER C C 175.527 0.2 1 266 25 25 SER CA C 59.146 0.2 1 267 25 25 SER CB C 65.573 0.2 1 268 25 25 SER N N 119.000 0.2 1 269 26 26 LYS H H 8.821 0.01 1 270 26 26 LYS HA H 4.307 0.01 1 271 26 26 LYS HB2 H 1.770 0.01 2 272 26 26 LYS HB3 H 1.770 0.01 2 273 26 26 LYS HD2 H 1.677 0.01 2 274 26 26 LYS HD3 H 1.677 0.01 2 275 26 26 LYS HE2 H 2.844 0.01 2 276 26 26 LYS HE3 H 2.844 0.01 2 277 26 26 LYS HG2 H 1.255 0.01 2 278 26 26 LYS HG3 H 1.255 0.01 2 279 26 26 LYS C C 176.027 0.2 1 280 26 26 LYS CA C 59.180 0.2 1 281 26 26 LYS CB C 33.211 0.2 1 282 26 26 LYS CD C 30.452 0.2 1 283 26 26 LYS CE C 43.579 0.2 1 284 26 26 LYS CG C 26.044 0.2 1 285 26 26 LYS N N 126.125 0.2 1 286 27 27 LEU H H 8.237 0.01 1 287 27 27 LEU HA H 4.534 0.01 1 288 27 27 LEU HB2 H 1.744 0.01 2 289 27 27 LEU HB3 H 1.675 0.01 2 290 27 27 LEU HD1 H 0.794 0.01 . 291 27 27 LEU HD2 H 0.575 0.01 . 292 27 27 LEU HG H 1.341 0.01 1 293 27 27 LEU C C 175.627 0.2 1 294 27 27 LEU CA C 56.384 0.2 1 295 27 27 LEU CB C 44.218 0.2 1 296 27 27 LEU CD1 C 26.851 0.2 2 297 27 27 LEU CD2 C 24.318 0.2 2 298 27 27 LEU CG C 28.446 0.2 1 299 27 27 LEU N N 117.484 0.2 1 300 28 28 THR H H 7.386 0.01 1 301 28 28 THR HA H 5.517 0.01 1 302 28 28 THR HB H 4.110 0.01 1 303 28 28 THR HG2 H 0.929 0.01 . 304 28 28 THR C C 180.227 0.2 1 305 28 28 THR CA C 61.014 0.2 1 306 28 28 THR CB C 75.348 0.2 1 307 28 28 THR CG2 C 23.097 0.2 1 308 28 28 THR N N 106.230 0.2 1 309 29 29 LEU H H 8.721 0.01 1 310 29 29 LEU HA H 4.713 0.01 1 311 29 29 LEU HB2 H 1.418 0.01 2 312 29 29 LEU HB3 H 1.152 0.01 2 313 29 29 LEU HD1 H 0.323 0.01 . 314 29 29 LEU HD2 H 0.470 0.01 . 315 29 29 LEU HG H 1.363 0.01 1 316 29 29 LEU C C 176.927 0.2 1 317 29 29 LEU CA C 55.163 0.2 1 318 29 29 LEU CB C 46.059 0.2 1 319 29 29 LEU CD1 C 28.002 0.2 2 320 29 29 LEU CD2 C 27.203 0.2 2 321 29 29 LEU CG C 28.870 0.2 1 322 29 29 LEU N N 116.728 0.2 1 323 30 30 SER H H 8.866 0.01 1 324 30 30 SER HA H 4.942 0.01 1 325 30 30 SER HB2 H 3.900 0.01 2 326 30 30 SER HB3 H 3.900 0.01 2 327 30 30 SER C C 176.327 0.2 1 328 30 30 SER CA C 59.032 0.2 1 329 30 30 SER CB C 67.150 0.2 1 330 30 30 SER N N 117.110 0.2 1 331 31 31 ARG H H 8.393 0.01 1 332 31 31 ARG HA H 3.695 0.01 1 333 31 31 ARG HB2 H 1.850 0.01 2 334 31 31 ARG HB3 H 1.850 0.01 2 335 31 31 ARG HD2 H 3.257 0.01 2 336 31 31 ARG HD3 H 3.158 0.01 2 337 31 31 ARG HG2 H 1.919 0.01 2 338 31 31 ARG HG3 H 1.919 0.01 2 339 31 31 ARG C C 174.127 0.2 1 340 31 31 ARG CA C 62.776 0.2 1 341 31 31 ARG CB C 31.601 0.2 1 342 31 31 ARG CD C 45.141 0.2 1 343 31 31 ARG CG C 31.212 0.2 1 344 31 31 ARG N N 121.109 0.2 1 345 32 32 LYS H H 8.264 0.01 1 346 32 32 LYS HA H 3.912 0.01 1 347 32 32 LYS HB2 H 1.723 0.01 2 348 32 32 LYS HB3 H 1.649 0.01 2 349 32 32 LYS HD2 H 1.529 0.01 2 350 32 32 LYS HD3 H 1.529 0.01 2 351 32 32 LYS HE2 H 2.803 0.01 2 352 32 32 LYS HE3 H 2.803 0.01 2 353 32 32 LYS HG2 H 1.317 0.01 2 354 32 32 LYS HG3 H 1.317 0.01 2 355 32 32 LYS C C 172.827 0.2 1 356 32 32 LYS CA C 61.591 0.2 1 357 32 32 LYS CB C 34.116 0.2 1 358 32 32 LYS CD C 30.974 0.2 1 359 32 32 LYS CE C 43.504 0.2 1 360 32 32 LYS CG C 26.350 0.2 1 361 32 32 LYS N N 118.536 0.2 1 362 33 33 GLU H H 7.790 0.01 1 363 33 33 GLU HA H 4.049 0.01 1 364 33 33 GLU HB2 H 1.860 0.01 2 365 33 33 GLU HB3 H 2.193 0.01 2 366 33 33 GLU HG2 H 2.253 0.01 2 367 33 33 GLU HG3 H 2.253 0.01 2 368 33 33 GLU C C 174.327 0.2 1 369 33 33 GLU CA C 60.634 0.2 1 370 33 33 GLU CB C 31.617 0.2 1 371 33 33 GLU CG C 39.020 0.2 1 372 33 33 GLU N N 121.557 0.2 1 373 34 34 LEU H H 8.388 0.01 1 374 34 34 LEU HA H 3.844 0.01 1 375 34 34 LEU HB2 H 1.957 0.01 2 376 34 34 LEU HB3 H 1.122 0.01 2 377 34 34 LEU HD1 H 0.967 0.01 . 378 34 34 LEU HD2 H 0.344 0.01 . 379 34 34 LEU HG H 1.197 0.01 1 380 34 34 LEU C C 174.927 0.2 1 381 34 34 LEU CA C 59.173 0.2 1 382 34 34 LEU CB C 42.053 0.2 1 383 34 34 LEU CD1 C 25.664 0.2 2 384 34 34 LEU CD2 C 28.105 0.2 2 385 34 34 LEU CG C 27.517 0.2 1 386 34 34 LEU N N 120.999 0.2 1 387 35 35 LYS H H 7.817 0.01 1 388 35 35 LYS HA H 3.478 0.01 1 389 35 35 LYS HB2 H 1.864 0.01 2 390 35 35 LYS HB3 H 1.664 0.01 2 391 35 35 LYS HD2 H 1.512 0.01 2 392 35 35 LYS HD3 H 1.512 0.01 2 393 35 35 LYS HE2 H 2.791 0.01 2 394 35 35 LYS HE3 H 2.791 0.01 2 395 35 35 LYS HG2 H 1.179 0.01 2 396 35 35 LYS HG3 H 1.275 0.01 2 397 35 35 LYS C C 174.627 0.2 1 398 35 35 LYS CA C 62.312 0.2 1 399 35 35 LYS CB C 33.814 0.2 1 400 35 35 LYS CD C 31.524 0.2 1 401 35 35 LYS CE C 43.592 0.2 1 402 35 35 LYS CG C 27.174 0.2 1 403 35 35 LYS N N 118.738 0.2 1 404 36 36 GLU H H 7.208 0.01 1 405 36 36 GLU HA H 3.801 0.01 1 406 36 36 GLU HB2 H 2.175 0.01 2 407 36 36 GLU HB3 H 1.964 0.01 2 408 36 36 GLU HG2 H 2.360 0.01 2 409 36 36 GLU HG3 H 2.201 0.01 2 410 36 36 GLU C C 175.227 0.2 1 411 36 36 GLU CA C 61.015 0.2 1 412 36 36 GLU CB C 30.770 0.2 1 413 36 36 GLU CG C 37.346 0.2 1 414 36 36 GLU N N 118.771 0.2 1 415 37 37 LEU H H 8.038 0.01 1 416 37 37 LEU HA H 3.178 0.01 1 417 37 37 LEU HB2 H 1.542 0.01 2 418 37 37 LEU HB3 H 1.542 0.01 2 419 37 37 LEU HD1 H 0.609 0.01 . 420 37 37 LEU HD2 H 0.592 0.01 . 421 37 37 LEU HG H 1.127 0.01 1 422 37 37 LEU C C 172.927 0.2 1 423 37 37 LEU CA C 60.915 0.2 1 424 37 37 LEU CB C 43.352 0.2 1 425 37 37 LEU CD1 C 25.058 0.2 2 426 37 37 LEU CD2 C 30.234 0.2 2 427 37 37 LEU CG C 30.416 0.2 1 428 37 37 LEU N N 121.767 0.2 1 429 38 38 ILE H H 8.224 0.01 1 430 38 38 ILE HA H 3.234 0.01 1 431 38 38 ILE HB H 1.810 0.01 1 432 38 38 ILE HD1 H 0.662 0.01 . 433 38 38 ILE HG12 H 1.485 0.01 2 434 38 38 ILE HG13 H 1.260 0.01 2 435 38 38 ILE HG2 H 0.804 0.01 . 436 38 38 ILE C C 174.727 0.2 1 437 38 38 ILE CA C 66.464 0.2 1 438 38 38 ILE CB C 38.799 0.2 1 439 38 38 ILE CD1 C 14.824 0.2 1 440 38 38 ILE CG1 C 29.958 0.2 1 441 38 38 ILE CG2 C 19.725 0.2 1 442 38 38 ILE N N 119.417 0.2 1 443 39 39 LYS H H 7.700 0.01 1 444 39 39 LYS HA H 3.894 0.01 1 445 39 39 LYS HB2 H 1.799 0.01 2 446 39 39 LYS HB3 H 1.799 0.01 2 447 39 39 LYS HD2 H 1.532 0.01 2 448 39 39 LYS HD3 H 1.532 0.01 2 449 39 39 LYS HE2 H 2.783 0.01 2 450 39 39 LYS HE3 H 2.783 0.01 2 451 39 39 LYS HG2 H 1.487 0.01 2 452 39 39 LYS HG3 H 1.487 0.01 2 453 39 39 LYS C C 173.727 0.2 1 454 39 39 LYS CA C 61.015 0.2 1 455 39 39 LYS CB C 34.100 0.2 1 456 39 39 LYS CD C 31.003 0.2 1 457 39 39 LYS CE C 43.484 0.2 1 458 39 39 LYS CG C 26.615 0.2 1 459 39 39 LYS N N 117.277 0.2 1 460 40 40 LYS H H 8.170 0.01 1 461 40 40 LYS HA H 4.226 0.01 1 462 40 40 LYS HB2 H 2.028 0.01 2 463 40 40 LYS HB3 H 1.773 0.01 2 464 40 40 LYS HD2 H 1.676 0.01 2 465 40 40 LYS HD3 H 1.529 0.01 2 466 40 40 LYS HE2 H 2.923 0.01 2 467 40 40 LYS HE3 H 2.923 0.01 2 468 40 40 LYS HG2 H 1.527 0.01 2 469 40 40 LYS HG3 H 1.394 0.01 2 470 40 40 LYS C C 173.427 0.2 1 471 40 40 LYS CA C 59.251 0.2 1 472 40 40 LYS CB C 35.528 0.2 1 473 40 40 LYS CD C 30.872 0.2 1 474 40 40 LYS CE C 43.996 0.2 1 475 40 40 LYS CG C 27.532 0.2 1 476 40 40 LYS N N 115.146 0.2 1 477 41 41 GLU H H 8.778 0.01 1 478 41 41 GLU HA H 4.629 0.01 1 479 41 41 GLU HB2 H 2.264 0.01 2 480 41 41 GLU HB3 H 2.264 0.01 2 481 41 41 GLU HG2 H 2.170 0.01 2 482 41 41 GLU HG3 H 2.170 0.01 2 483 41 41 GLU C C 175.527 0.2 1 484 41 41 GLU CA C 57.177 0.2 1 485 41 41 GLU CB C 31.656 0.2 1 486 41 41 GLU CG C 37.690 0.2 1 487 41 41 GLU N N 113.604 0.2 1 488 42 42 LEU H H 7.610 0.01 1 489 42 42 LEU HA H 4.475 0.01 1 490 42 42 LEU HB2 H 1.751 0.01 2 491 42 42 LEU HB3 H 1.408 0.01 2 492 42 42 LEU HD1 H 0.719 0.01 . 493 42 42 LEU HD2 H 0.736 0.01 . 494 42 42 LEU HG H 1.387 0.01 1 495 42 42 LEU C C 177.227 0.2 1 496 42 42 LEU CA C 56.047 0.2 1 497 42 42 LEU CB C 45.748 0.2 1 498 42 42 LEU CD1 C 27.256 0.2 2 499 42 42 LEU CD2 C 25.908 0.2 2 500 42 42 LEU CG C 28.515 0.2 1 501 42 42 LEU N N 118.997 0.2 1 502 43 43 CYS H H 8.501 0.01 1 503 43 43 CYS HA H 4.397 0.01 1 504 43 43 CYS HB2 H 2.886 0.01 2 505 43 43 CYS HB3 H 2.693 0.01 2 506 43 43 CYS C C 177.327 0.2 1 507 43 43 CYS CA C 60.023 0.2 1 508 43 43 CYS CB C 27.915 0.2 1 509 43 43 CYS N N 119.622 0.2 1 510 44 44 LEU H H 8.200 0.01 1 511 44 44 LEU HA H 3.979 0.01 1 512 44 44 LEU HB2 H 1.416 0.01 2 513 44 44 LEU HB3 H 1.199 0.01 2 514 44 44 LEU HD1 H 0.303 0.01 . 515 44 44 LEU HD2 H 0.492 0.01 . 516 44 44 LEU HG H 1.331 0.01 1 517 44 44 LEU C C 173.927 0.2 1 518 44 44 LEU CA C 57.244 0.2 1 519 44 44 LEU CB C 43.622 0.2 1 520 44 44 LEU CD1 C 23.891 0.2 2 521 44 44 LEU CD2 C 27.426 0.2 2 522 44 44 LEU CG C 28.046 0.2 1 523 44 44 LEU N N 121.955 0.2 1 524 45 45 GLY H H 8.244 0.01 1 525 45 45 GLY HA2 H 3.849 0.01 2 526 45 45 GLY HA3 H 3.789 0.01 2 527 45 45 GLY C C 178.027 0.2 1 528 45 45 GLY CA C 47.023 0.2 1 529 45 45 GLY N N 107.702 0.2 1 530 46 46 GLU H H 8.286 0.01 1 531 46 46 GLU HA H 4.039 0.01 1 532 46 46 GLU HB2 H 1.987 0.01 2 533 46 46 GLU HB3 H 1.833 0.01 2 534 46 46 GLU HG2 H 2.165 0.01 2 535 46 46 GLU HG3 H 2.103 0.01 2 536 46 46 GLU C C 175.127 0.2 1 537 46 46 GLU CA C 59.176 0.2 1 538 46 46 GLU CB C 31.361 0.2 1 539 46 46 GLU CG C 37.571 0.2 1 540 46 46 GLU N N 119.602 0.2 1 541 47 47 MET H H 8.048 0.01 1 542 47 47 MET HA H 4.229 0.01 1 543 47 47 MET HB2 H 1.901 0.01 2 544 47 47 MET HB3 H 1.901 0.01 2 545 47 47 MET HE H 1.784 0.01 . 546 47 47 MET HG2 H 2.278 0.01 2 547 47 47 MET HG3 H 2.401 0.01 2 548 47 47 MET C C 175.727 0.2 1 549 47 47 MET CA C 58.183 0.2 1 550 47 47 MET CB C 34.087 0.2 1 551 47 47 MET CE C 18.735 0.2 1 552 47 47 MET CG C 33.609 0.2 1 553 47 47 MET N N 119.617 0.2 1 554 48 48 LYS H H 8.221 0.01 1 555 48 48 LYS HA H 4.217 0.01 1 556 48 48 LYS HB2 H 1.666 0.01 2 557 48 48 LYS HB3 H 1.666 0.01 2 558 48 48 LYS HD2 H 1.547 0.01 2 559 48 48 LYS HD3 H 1.547 0.01 2 560 48 48 LYS HE2 H 2.885 0.01 2 561 48 48 LYS HE3 H 2.885 0.01 2 562 48 48 LYS HG2 H 1.382 0.01 2 563 48 48 LYS HG3 H 1.304 0.01 2 564 48 48 LYS C C 174.927 0.2 1 565 48 48 LYS CA C 58.304 0.2 1 566 48 48 LYS CB C 34.548 0.2 1 567 48 48 LYS CD C 30.537 0.2 1 568 48 48 LYS CE C 43.885 0.2 1 569 48 48 LYS CG C 26.335 0.2 1 570 48 48 LYS N N 120.987 0.2 1 571 49 49 GLU H H 8.346 0.01 1 572 49 49 GLU HA H 3.922 0.01 1 573 49 49 GLU HB2 H 2.182 0.01 2 574 49 49 GLU HB3 H 1.941 0.01 2 575 49 49 GLU HG2 H 2.191 0.01 2 576 49 49 GLU HG3 H 2.191 0.01 2 577 49 49 GLU C C 174.427 0.2 1 578 49 49 GLU CA C 60.298 0.2 1 579 49 49 GLU CB C 31.065 0.2 1 580 49 49 GLU CG C 37.970 0.2 1 581 49 49 GLU N N 121.867 0.2 1 582 50 50 SER H H 8.348 0.01 1 583 50 50 SER HA H 4.172 0.01 1 584 50 50 SER HB2 H 3.874 0.01 2 585 50 50 SER HB3 H 3.874 0.01 2 586 50 50 SER HG H 4.666 0.01 1 587 50 50 SER C C 176.027 0.2 1 588 50 50 SER CA C 62.548 0.2 1 589 50 50 SER CB C 64.840 0.2 1 590 50 50 SER N N 115.695 0.2 1 591 51 51 SER H H 7.980 0.01 1 592 51 51 SER HA H 4.258 0.01 1 593 51 51 SER HB2 H 3.851 0.01 2 594 51 51 SER HB3 H 3.851 0.01 2 595 51 51 SER C C 174.427 0.2 1 596 51 51 SER CA C 62.828 0.2 1 597 51 51 SER CB C 64.749 0.2 1 598 51 51 SER N N 117.126 0.2 1 599 52 52 ILE H H 7.365 0.01 1 600 52 52 ILE HA H 4.038 0.01 1 601 52 52 ILE HB H 1.983 0.01 1 602 52 52 ILE HD1 H 0.710 0.01 . 603 52 52 ILE HG12 H 1.377 0.01 2 604 52 52 ILE HG13 H 1.072 0.01 2 605 52 52 ILE HG2 H 0.796 0.01 . 606 52 52 ILE C C 175.627 0.2 1 607 52 52 ILE CA C 64.609 0.2 1 608 52 52 ILE CB C 39.272 0.2 1 609 52 52 ILE CD1 C 15.282 0.2 1 610 52 52 ILE CG1 C 29.348 0.2 1 611 52 52 ILE CG2 C 19.672 0.2 1 612 52 52 ILE N N 117.484 0.2 1 613 53 53 ASP H H 7.681 0.01 1 614 53 53 ASP HA H 4.214 0.01 1 615 53 53 ASP HB2 H 2.633 0.01 2 616 53 53 ASP HB3 H 2.506 0.01 2 617 53 53 ASP C C 174.027 0.2 1 618 53 53 ASP CA C 59.799 0.2 1 619 53 53 ASP CB C 42.927 0.2 1 620 53 53 ASP N N 121.969 0.2 1 621 54 54 ASP H H 8.227 0.01 1 622 54 54 ASP HA H 4.231 0.01 1 623 54 54 ASP HB2 H 2.596 0.01 2 624 54 54 ASP HB3 H 2.496 0.01 2 625 54 54 ASP C C 172.927 0.2 1 626 54 54 ASP CA C 59.507 0.2 1 627 54 54 ASP CB C 41.818 0.2 1 628 54 54 ASP N N 118.083 0.2 1 629 55 55 LEU H H 7.650 0.01 1 630 55 55 LEU HA H 4.016 0.01 1 631 55 55 LEU HB2 H 1.679 0.01 2 632 55 55 LEU HB3 H 1.339 0.01 2 633 55 55 LEU HD1 H 0.639 0.01 . 634 55 55 LEU HD2 H 0.528 0.01 . 635 55 55 LEU HG H 0.710 0.01 1 636 55 55 LEU C C 171.927 0.2 1 637 55 55 LEU CA C 59.965 0.2 1 638 55 55 LEU CB C 43.370 0.2 1 639 55 55 LEU CD1 C 26.419 0.2 2 640 55 55 LEU CD2 C 25.170 0.2 2 641 55 55 LEU CG C 27.990 0.2 1 642 55 55 LEU N N 121.634 0.2 1 643 56 56 MET H H 8.429 0.01 1 644 56 56 MET HA H 4.325 0.01 1 645 56 56 MET HB2 H 2.657 0.01 2 646 56 56 MET HB3 H 2.456 0.01 2 647 56 56 MET HE H 1.825 0.01 . 648 56 56 MET HG2 H 2.215 0.01 2 649 56 56 MET HG3 H 1.886 0.01 2 650 56 56 MET C C 172.527 0.2 1 651 56 56 MET CA C 59.221 0.2 1 652 56 56 MET CB C 34.106 0.2 1 653 56 56 MET CE C 18.215 0.2 1 654 56 56 MET CG C 32.228 0.2 1 655 56 56 MET N N 118.696 0.2 1 656 57 57 LYS H H 8.249 0.01 1 657 57 57 LYS HA H 3.996 0.01 1 658 57 57 LYS HB2 H 1.820 0.01 2 659 57 57 LYS HB3 H 1.820 0.01 2 660 57 57 LYS HD2 H 1.551 0.01 2 661 57 57 LYS HD3 H 1.551 0.01 2 662 57 57 LYS HE2 H 2.855 0.01 2 663 57 57 LYS HE3 H 2.855 0.01 2 664 57 57 LYS HG2 H 1.305 0.01 2 665 57 57 LYS HG3 H 1.305 0.01 2 666 57 57 LYS C C 172.527 0.2 1 667 57 57 LYS CA C 60.872 0.2 1 668 57 57 LYS CB C 33.853 0.2 1 669 57 57 LYS CD C 31.026 0.2 1 670 57 57 LYS CE C 43.787 0.2 1 671 57 57 LYS CG C 26.930 0.2 1 672 57 57 LYS N N 119.855 0.2 1 673 58 58 SER H H 7.729 0.01 1 674 58 58 SER HA H 4.125 0.01 1 675 58 58 SER HB2 H 3.980 0.01 2 676 58 58 SER HB3 H 3.980 0.01 2 677 58 58 SER C C 176.527 0.2 1 678 58 58 SER CA C 63.029 0.2 1 679 58 58 SER CB C 64.686 0.2 1 680 58 58 SER N N 115.984 0.2 1 681 59 59 LEU H H 7.288 0.01 1 682 59 59 LEU HA H 4.058 0.01 1 683 59 59 LEU HB2 H 1.733 0.01 2 684 59 59 LEU HB3 H 1.355 0.01 2 685 59 59 LEU HD1 H 0.513 0.01 . 686 59 59 LEU HD2 H 0.327 0.01 . 687 59 59 LEU HG H 1.605 0.01 1 688 59 59 LEU C C 175.827 0.2 1 689 59 59 LEU CA C 57.364 0.2 1 690 59 59 LEU CB C 42.712 0.2 1 691 59 59 LEU CD1 C 23.846 0.2 2 692 59 59 LEU CD2 C 26.923 0.2 2 693 59 59 LEU CG C 27.955 0.2 1 694 59 59 LEU N N 120.622 0.2 1 695 60 60 ASP H H 7.431 0.01 1 696 60 60 ASP HA H 4.386 0.01 1 697 60 60 ASP HB2 H 2.700 0.01 2 698 60 60 ASP HB3 H 2.533 0.01 2 699 60 60 ASP C C 175.927 0.2 1 700 60 60 ASP CA C 57.012 0.2 1 701 60 60 ASP CB C 42.351 0.2 1 702 60 60 ASP N N 116.755 0.2 1 703 61 61 LYS H H 7.243 0.01 1 704 61 61 LYS HA H 4.223 0.01 1 705 61 61 LYS HB2 H 1.680 0.01 2 706 61 61 LYS HB3 H 1.680 0.01 2 707 61 61 LYS HD2 H 1.547 0.01 2 708 61 61 LYS HD3 H 1.547 0.01 2 709 61 61 LYS HE2 H 2.848 0.01 2 710 61 61 LYS HE3 H 2.848 0.01 2 711 61 61 LYS HG2 H 1.316 0.01 2 712 61 61 LYS HG3 H 1.261 0.01 2 713 61 61 LYS C C 176.527 0.2 1 714 61 61 LYS CA C 57.287 0.2 1 715 61 61 LYS CB C 34.683 0.2 1 716 61 61 LYS CD C 30.669 0.2 1 717 61 61 LYS CE C 43.878 0.2 1 718 61 61 LYS CG C 26.268 0.2 1 719 61 61 LYS N N 119.913 0.2 1 720 62 62 ASN H H 8.725 0.01 1 721 62 62 ASN HA H 4.462 0.01 1 722 62 62 ASN HB2 H 2.787 0.01 2 723 62 62 ASN HB3 H 2.638 0.01 2 724 62 62 ASN HD21 H 7.582 0.01 . 725 62 62 ASN HD22 H 6.850 0.01 . 726 62 62 ASN C C 175.627 0.2 1 727 62 62 ASN CA C 55.452 0.2 1 728 62 62 ASN CB C 39.336 0.2 1 729 62 62 ASN N N 120.247 0.2 1 730 62 62 ASN ND2 N 113.113 0.2 1 731 63 63 SER H H 8.061 0.01 1 732 63 63 SER HA H 3.957 0.01 1 733 63 63 SER HB2 H 3.780 0.01 2 734 63 63 SER HB3 H 3.780 0.01 2 735 63 63 SER C C 174.827 0.2 1 736 63 63 SER CA C 62.954 0.2 1 737 63 63 SER CB C 65.586 0.2 1 738 63 63 SER N N 113.249 0.2 1 739 64 64 ASP H H 8.408 0.01 1 740 64 64 ASP HA H 4.573 0.01 1 741 64 64 ASP HB2 H 2.621 0.01 2 742 64 64 ASP HB3 H 2.553 0.01 2 743 64 64 ASP C C 176.027 0.2 1 744 64 64 ASP CA C 55.789 0.2 1 745 64 64 ASP CB C 42.365 0.2 1 746 64 64 ASP N N 117.587 0.2 1 747 65 65 GLN H H 7.779 0.01 1 748 65 65 GLN HA H 4.026 0.01 1 749 65 65 GLN HB2 H 1.980 0.01 2 750 65 65 GLN HB3 H 1.980 0.01 2 751 65 65 GLN HE21 H 7.600 0.01 . 752 65 65 GLN HE22 H 6.757 0.01 . 753 65 65 GLN HG2 H 2.315 0.01 2 754 65 65 GLN HG3 H 2.265 0.01 2 755 65 65 GLN C C 176.827 0.2 1 756 65 65 GLN CA C 58.241 0.2 1 757 65 65 GLN CB C 31.309 0.2 1 758 65 65 GLN CG C 35.633 0.2 1 759 65 65 GLN N N 121.059 0.2 1 760 65 65 GLN NE2 N 112.787 0.2 1 761 66 66 GLU H H 8.365 0.01 1 762 66 66 GLU HA H 4.320 0.01 1 763 66 66 GLU HB2 H 1.949 0.01 2 764 66 66 GLU HB3 H 1.818 0.01 2 765 66 66 GLU HG2 H 2.223 0.01 2 766 66 66 GLU HG3 H 2.223 0.01 2 767 66 66 GLU C C 176.227 0.2 1 768 66 66 GLU CA C 58.238 0.2 1 769 66 66 GLU CB C 32.567 0.2 1 770 66 66 GLU CG C 38.122 0.2 1 771 66 66 GLU N N 123.061 0.2 1 772 67 67 ILE H H 9.350 0.01 1 773 67 67 ILE HA H 4.543 0.01 1 774 67 67 ILE HB H 1.952 0.01 1 775 67 67 ILE HD1 H 0.631 0.01 . 776 67 67 ILE HG12 H 1.411 0.01 2 777 67 67 ILE HG13 H 1.073 0.01 2 778 67 67 ILE HG2 H 0.827 0.01 . 779 67 67 ILE C C 178.127 0.2 1 780 67 67 ILE CA C 61.173 0.2 1 781 67 67 ILE CB C 41.460 0.2 1 782 67 67 ILE CD1 C 15.811 0.2 1 783 67 67 ILE CG1 C 27.804 0.2 1 784 67 67 ILE CG2 C 19.692 0.2 1 785 67 67 ILE N N 121.809 0.2 1 786 68 68 ASP H H 8.140 0.01 1 787 68 68 ASP HA H 5.408 0.01 1 788 68 68 ASP HB2 H 3.475 0.01 2 789 68 68 ASP HB3 H 2.643 0.01 2 790 68 68 ASP C C 176.127 0.2 1 791 68 68 ASP CA C 53.471 0.2 1 792 68 68 ASP CB C 43.898 0.2 1 793 68 68 ASP N N 122.626 0.2 1 794 69 69 PHE H H 9.486 0.01 1 795 69 69 PHE HA H 3.397 0.01 1 796 69 69 PHE HB2 H 2.651 0.01 2 797 69 69 PHE HB3 H 2.601 0.01 2 798 69 69 PHE HD1 H 6.888 0.01 3 799 69 69 PHE HD2 H 6.888 0.01 3 800 69 69 PHE HE1 H 6.157 0.01 3 801 69 69 PHE HE2 H 6.157 0.01 3 802 69 69 PHE C C 174.727 0.2 1 803 69 69 PHE CA C 63.764 0.2 1 804 69 69 PHE CB C 42.009 0.2 1 805 69 69 PHE N N 118.584 0.2 1 806 70 70 LYS H H 7.510 0.01 1 807 70 70 LYS HA H 3.633 0.01 1 808 70 70 LYS HB2 H 1.832 0.01 2 809 70 70 LYS HB3 H 1.832 0.01 2 810 70 70 LYS HD2 H 1.552 0.01 2 811 70 70 LYS HD3 H 1.552 0.01 2 812 70 70 LYS HE2 H 2.792 0.01 2 813 70 70 LYS HE3 H 2.792 0.01 2 814 70 70 LYS HG2 H 1.304 0.01 2 815 70 70 LYS HG3 H 1.228 0.01 2 816 70 70 LYS C C 173.627 0.2 1 817 70 70 LYS CA C 61.940 0.2 1 818 70 70 LYS CB C 33.189 0.2 1 819 70 70 LYS CD C 31.506 0.2 1 820 70 70 LYS CE C 43.437 0.2 1 821 70 70 LYS CG C 26.899 0.2 1 822 70 70 LYS N N 117.327 0.2 1 823 71 71 GLU H H 8.151 0.01 1 824 71 71 GLU HA H 3.930 0.01 1 825 71 71 GLU HB2 H 2.169 0.01 2 826 71 71 GLU HB3 H 1.933 0.01 2 827 71 71 GLU HG2 H 2.398 0.01 2 828 71 71 GLU HG3 H 2.398 0.01 2 829 71 71 GLU C C 173.127 0.2 1 830 71 71 GLU CA C 61.000 0.2 1 831 71 71 GLU CB C 31.639 0.2 1 832 71 71 GLU CG C 38.145 0.2 1 833 71 71 GLU N N 120.925 0.2 1 834 72 72 TYR H H 8.454 0.01 1 835 72 72 TYR HA H 4.047 0.01 1 836 72 72 TYR HB2 H 2.960 0.01 2 837 72 72 TYR HB3 H 3.010 0.01 2 838 72 72 TYR HD1 H 7.024 0.01 3 839 72 72 TYR HD2 H 7.024 0.01 3 840 72 72 TYR HE1 H 6.961 0.01 3 841 72 72 TYR HE2 H 6.961 0.01 3 842 72 72 TYR C C 177.227 0.2 1 843 72 72 TYR CA C 62.068 0.2 1 844 72 72 TYR CB C 39.522 0.2 1 845 72 72 TYR N N 123.271 0.2 1 846 73 73 SER H H 7.990 0.01 1 847 73 73 SER HA H 3.245 0.01 1 848 73 73 SER HB2 H 3.467 0.01 2 849 73 73 SER HB3 H 3.220 0.01 2 850 73 73 SER C C 174.327 0.2 1 851 73 73 SER CA C 62.841 0.2 1 852 73 73 SER CB C 64.317 0.2 1 853 73 73 SER N N 115.432 0.2 1 854 74 74 VAL H H 8.112 0.01 1 855 74 74 VAL HA H 3.375 0.01 1 856 74 74 VAL HB H 2.043 0.01 1 857 74 74 VAL HG1 H 0.866 0.01 . 858 74 74 VAL HG2 H 0.798 0.01 . 859 74 74 VAL C C 174.427 0.2 1 860 74 74 VAL CA C 68.677 0.2 1 861 74 74 VAL CB C 33.164 0.2 1 862 74 74 VAL CG1 C 24.939 0.2 2 863 74 74 VAL CG2 C 22.859 0.2 2 864 74 74 VAL N N 123.807 0.2 1 865 75 75 PHE H H 8.149 0.01 1 866 75 75 PHE HA H 3.878 0.01 1 867 75 75 PHE HB2 H 3.064 0.01 2 868 75 75 PHE HB3 H 2.975 0.01 2 869 75 75 PHE HD1 H 7.017 0.01 3 870 75 75 PHE HD2 H 7.017 0.01 3 871 75 75 PHE HE1 H 6.939 0.01 3 872 75 75 PHE HE2 H 6.939 0.01 3 873 75 75 PHE C C 174.627 0.2 1 874 75 75 PHE CA C 64.444 0.2 1 875 75 75 PHE CB C 40.823 0.2 1 876 75 75 PHE N N 122.351 0.2 1 877 76 76 LEU H H 8.141 0.01 1 878 76 76 LEU HA H 3.648 0.01 1 879 76 76 LEU HB2 H 1.147 0.01 2 880 76 76 LEU HB3 H 1.562 0.01 2 881 76 76 LEU HD1 H 0.520 0.01 . 882 76 76 LEU HD2 H 0.300 0.01 . 883 76 76 LEU HG H 1.364 0.01 1 884 76 76 LEU C C 173.327 0.2 1 885 76 76 LEU CA C 59.810 0.2 1 886 76 76 LEU CB C 42.994 0.2 1 887 76 76 LEU CD1 C 26.919 0.2 2 888 76 76 LEU CD2 C 24.445 0.2 2 889 76 76 LEU CG C 28.530 0.2 1 890 76 76 LEU N N 116.801 0.2 1 891 77 77 THR H H 8.005 0.01 1 892 77 77 THR HA H 3.561 0.01 1 893 77 77 THR HB H 4.186 0.01 1 894 77 77 THR HG1 H 4.896 0.01 1 895 77 77 THR HG2 H 1.034 0.01 . 896 77 77 THR C C 176.427 0.2 1 897 77 77 THR CA C 69.876 0.2 1 898 77 77 THR CB C 71.163 0.2 1 899 77 77 THR CG2 C 23.181 0.2 1 900 77 77 THR N N 116.415 0.2 1 901 78 78 MET H H 8.059 0.01 1 902 78 78 MET HA H 3.771 0.01 1 903 78 78 MET HB2 H 2.551 0.01 2 904 78 78 MET HB3 H 2.342 0.01 2 905 78 78 MET HG2 H 1.909 0.01 2 906 78 78 MET HG3 H 1.720 0.01 2 907 78 78 MET C C 172.927 0.2 1 908 78 78 MET CA C 60.751 0.2 1 909 78 78 MET CB C 33.255 0.2 1 910 78 78 MET CG C 33.441 0.2 1 911 78 78 MET N N 120.960 0.2 1 912 79 79 LEU H H 8.007 0.01 1 913 79 79 LEU HA H 3.646 0.01 1 914 79 79 LEU HB2 H 1.704 0.01 2 915 79 79 LEU HB3 H 1.372 0.01 2 916 79 79 LEU HD1 H 0.657 0.01 . 917 79 79 LEU HD2 H 0.552 0.01 . 918 79 79 LEU HG H 0.348 0.01 1 919 79 79 LEU C C 174.527 0.2 1 920 79 79 LEU CA C 59.756 0.2 1 921 79 79 LEU CB C 42.961 0.2 1 922 79 79 LEU CD1 C 26.962 0.2 2 923 79 79 LEU CD2 C 24.456 0.2 2 924 79 79 LEU CG C 27.919 0.2 1 925 79 79 LEU N N 120.772 0.2 1 926 80 80 CYS H H 8.268 0.01 1 927 80 80 CYS HA H 3.344 0.01 1 928 80 80 CYS HB2 H 2.949 0.01 2 929 80 80 CYS HB3 H 2.746 0.01 2 930 80 80 CYS C C 176.127 0.2 1 931 80 80 CYS CA C 64.083 0.2 1 932 80 80 CYS CB C 28.199 0.2 1 933 80 80 CYS N N 118.257 0.2 1 934 81 81 MET H H 7.600 0.01 1 935 81 81 MET HA H 3.242 0.01 1 936 81 81 MET HB2 H 1.509 0.01 2 937 81 81 MET HB3 H 1.509 0.01 2 938 81 81 MET HE H 1.695 0.01 . 939 81 81 MET HG2 H 2.235 0.01 2 940 81 81 MET HG3 H 2.235 0.01 2 941 81 81 MET C C 176.227 0.2 1 942 81 81 MET CA C 60.091 0.2 1 943 81 81 MET CB C 34.090 0.2 1 944 81 81 MET CE C 17.616 0.2 1 945 81 81 MET CG C 34.509 0.2 1 946 81 81 MET N N 114.515 0.2 1 947 82 82 ALA H H 7.299 0.01 1 948 82 82 ALA HA H 4.121 0.01 1 949 82 82 ALA HB H 1.214 0.01 . 950 82 82 ALA C C 173.827 0.2 1 951 82 82 ALA CA C 54.930 0.2 1 952 82 82 ALA CB C 20.641 0.2 1 953 82 82 ALA N N 118.977 0.2 1 954 83 83 TYR H H 7.623 0.01 1 955 83 83 TYR HA H 4.771 0.01 1 956 83 83 TYR HB2 H 3.074 0.01 2 957 83 83 TYR HB3 H 2.733 0.01 2 958 83 83 TYR HD1 H 6.907 0.01 3 959 83 83 TYR HD2 H 6.907 0.01 3 960 83 83 TYR HE1 H 6.532 0.01 3 961 83 83 TYR HE2 H 6.532 0.01 3 962 83 83 TYR CA C 59.333 0.2 1 963 83 83 TYR CB C 41.599 0.2 1 964 83 83 TYR N N 113.311 0.2 1 965 84 84 ASN HA H 4.534 0.01 1 966 84 84 ASN HB2 H 2.851 0.01 2 967 84 84 ASN HB3 H 2.851 0.01 2 968 84 84 ASN CA C 56.126 0.2 1 969 84 84 ASN CB C 41.990 0.2 1 970 85 85 ASP H H 8.681 0.01 1 971 85 85 ASP HA H 4.086 0.01 1 972 85 85 ASP HB2 H 2.572 0.01 2 973 85 85 ASP HB3 H 2.572 0.01 2 974 85 85 ASP CA C 58.457 0.2 1 975 85 85 ASP CB C 42.260 0.2 1 976 85 85 ASP N N 126.079 0.2 1 977 86 86 PHE H H 8.672 0.01 1 978 86 86 PHE HA H 3.744 0.01 1 979 86 86 PHE HB2 H 2.736 0.01 2 980 86 86 PHE HB3 H 2.736 0.01 2 981 86 86 PHE HD1 H 5.614 0.01 3 982 86 86 PHE HD2 H 5.614 0.01 3 983 86 86 PHE HE1 H 6.158 0.01 3 984 86 86 PHE HE2 H 6.158 0.01 3 985 86 86 PHE C C 176.827 0.2 1 986 86 86 PHE CA C 62.903 0.2 1 987 86 86 PHE CB C 41.596 0.2 1 988 86 86 PHE N N 121.950 0.2 1 989 87 87 PHE H H 7.225 0.01 1 990 87 87 PHE HA H 3.836 0.01 1 991 87 87 PHE HB2 H 3.278 0.01 2 992 87 87 PHE HB3 H 2.818 0.01 2 993 87 87 PHE HD1 H 7.263 0.01 3 994 87 87 PHE HD2 H 7.263 0.01 3 995 87 87 PHE HE1 H 6.781 0.01 3 996 87 87 PHE HE2 H 6.781 0.01 3 997 87 87 PHE C C 176.927 0.2 1 998 87 87 PHE CA C 60.422 0.2 1 999 87 87 PHE CB C 41.081 0.2 1 1000 87 87 PHE N N 110.928 0.2 1 1001 88 88 LEU H H 7.130 0.01 1 1002 88 88 LEU HA H 4.169 0.01 1 1003 88 88 LEU HB2 H 1.509 0.01 2 1004 88 88 LEU HB3 H 1.417 0.01 2 1005 88 88 LEU HD1 H 0.732 0.01 . 1006 88 88 LEU HD2 H 0.692 0.01 . 1007 88 88 LEU HG H 1.495 0.01 1 1008 88 88 LEU C C 175.027 0.2 1 1009 88 88 LEU CA C 56.962 0.2 1 1010 88 88 LEU CB C 44.199 0.2 1 1011 88 88 LEU CD1 C 26.499 0.2 2 1012 88 88 LEU CD2 C 24.657 0.2 2 1013 88 88 LEU CG C 28.383 0.2 1 1014 88 88 LEU N N 119.732 0.2 1 1015 89 89 GLU H H 8.097 0.01 1 1016 89 89 GLU HA H 4.087 0.01 1 1017 89 89 GLU HB2 H 1.749 0.01 2 1018 89 89 GLU HB3 H 1.832 0.01 2 1019 89 89 GLU HG2 H 2.045 0.01 2 1020 89 89 GLU HG3 H 2.045 0.01 2 1021 89 89 GLU C C 176.427 0.2 1 1022 89 89 GLU CA C 58.216 0.2 1 1023 89 89 GLU CB C 32.309 0.2 1 1024 89 89 GLU CG C 38.005 0.2 1 1025 89 89 GLU N N 121.626 0.2 1 1026 90 90 ASP H H 8.243 0.01 1 1027 90 90 ASP HA H 4.425 0.01 1 1028 90 90 ASP HB2 H 2.534 0.01 2 1029 90 90 ASP HB3 H 2.420 0.01 2 1030 90 90 ASP C C 176.527 0.2 1 1031 90 90 ASP CA C 55.815 0.2 1 1032 90 90 ASP CB C 42.874 0.2 1 1033 90 90 ASP N N 121.280 0.2 1 1034 91 91 ASN H H 8.267 0.01 1 1035 91 91 ASN HA H 4.563 0.01 1 1036 91 91 ASN HB2 H 2.666 0.01 2 1037 91 91 ASN HB3 H 2.595 0.01 2 1038 91 91 ASN HD21 H 7.446 0.01 . 1039 91 91 ASN HD22 H 6.759 0.01 . 1040 91 91 ASN C C 178.127 0.2 1 1041 91 91 ASN CA C 54.928 0.2 1 1042 91 91 ASN CB C 40.529 0.2 1 1043 91 91 ASN N N 119.209 0.2 1 1044 91 91 ASN ND2 N 112.882 0.2 1 1045 92 92 LYS H H 7.734 0.01 1 1046 92 92 LYS HA H 4.000 0.01 1 1047 92 92 LYS HB2 H 1.679 0.01 2 1048 92 92 LYS HB3 H 1.591 0.01 2 1049 92 92 LYS HD2 H 1.523 0.01 2 1050 92 92 LYS HD3 H 1.523 0.01 2 1051 92 92 LYS HE2 H 2.852 0.01 2 1052 92 92 LYS HE3 H 2.852 0.01 2 1053 92 92 LYS HG2 H 1.236 0.01 2 1054 92 92 LYS HG3 H 1.236 0.01 2 1055 92 92 LYS CA C 59.483 0.2 1 1056 92 92 LYS CB C 35.241 0.2 1 1057 92 92 LYS CD C 30.652 0.2 1 1058 92 92 LYS CE C 43.826 0.2 1 1059 92 92 LYS CG C 26.311 0.2 1 1060 92 92 LYS N N 126.274 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 0.9901 0.00716 2 6 GLU N 0.9542 0.02158 3 8 ALA N 0.88106 0.01017 4 9 LEU N 0.9542 0.03187 5 10 THR N 0.83264 0.03203 6 11 THR N 0.85324 0.01573 7 12 MET N 0.81367 0.03032 8 14 THR N 0.93633 0.03963 9 15 THR N 0.78247 0.02327 10 16 PHE N 0.85763 0.00626 11 17 HIS N 1.02365 0.02242 12 19 TYR N 0.86356 0.02767 13 21 GLY N 1.04987 0.04453 14 22 ARG N 0.95969 0.02266 15 23 GLU N 0.94697 0.01569 16 24 GLY N 0.91324 0.01126 17 26 LYS N 1.11719 0.01697 18 27 LEU N 1.04559 0.05751 19 28 THR N 0.93458 0.01572 20 29 LEU N 0.95785 0.01018 21 30 SER N 0.94877 0.0171 22 32 LYS N 0.85397 0.02078 23 33 GLU N 0.96525 0.02217 24 35 LYS N 0.87108 0.01571 25 36 GLU N 0.90662 0.02441 26 37 LEU N 0.98425 0.04437 27 39 LYS N 0.85837 0.03846 28 40 LYS N 0.93023 0.01947 29 41 GLU N 0.89127 0.01843 30 42 LEU N 0.88417 0.0104 31 43 CYS N 0.85179 0.037 32 44 LEU N 0.7776 0.02648 33 45 GLY N 1.25676 0.02574 34 47 MET N 1.43699 0.09065 35 49 GLU N 1.36612 0.10022 36 50 SER N 1.2161 0.06285 37 51 SER N 1.11495 0.0358 38 52 ILE N 0.86356 0.05765 39 53 ASP N 0.91241 0.01723 40 54 ASP N 1.02041 0.0152 41 55 LEU N 0.93023 0.01315 42 57 LYS N 0.95147 0.02091 43 58 SER N 1.0469 0.01951 44 59 LEU N 0.93023 0.03427 45 60 ASP N 0.8881 0.01625 46 61 LYS N 0.97943 0.01832 47 62 ASN N 1.04026 0.04686 48 63 SER N 1.22775 0.1135 49 65 GLN N 0.82508 0.01504 50 66 GLU N 0.93284 0.01418 51 67 ILE N 0.88339 0.01452 52 70 LYS N 0.83893 0.00978 53 71 GLU N 0.84602 0.02591 54 72 TYR N 0.7837 0.01634 55 73 SER N 0.84317 0.03085 56 74 VAL N 0.92081 0.02425 57 76 LEU N 0.90171 0.03472 58 77 THR N 0.89206 0.02642 59 78 MET N 0.91241 0.00899 60 79 LEU N 0.83195 0.05509 61 81 MET N 0.85911 0.02923 62 82 ALA N 0.80257 0.01791 63 83 TYR N 0.85616 0.01341 64 87 PHE N 0.85251 0.01315 65 88 LEU N 0.95694 0.01584 66 90 ASP N 1.58178 0.02394 67 92 LYS N 1.13007 0.0143 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 15.006 0.26796 . . 2 6 GLU N 20.57613 0.36834 . . 3 8 ALA N 18.90359 0.60034 . . 4 9 LEU N 21.15954 0.63129 . . 5 10 THR N 21.19093 0.87117 . . 6 11 THR N 19.48938 0.471 . . 7 12 MET N 19.86887 0.87639 . . 8 14 THR N 20.61006 0.54371 . . 9 15 THR N 19.96008 0.25458 . . 10 16 PHE N 20.77275 1.21685 . . 11 17 HIS N 18.91074 1.00848 . . 12 19 TYR N 19.73554 0.54918 . . 13 21 GLY N 18.96813 0.37418 . . 14 22 ARG N 20.20202 0.2812 . . 15 23 GLU N 22.61932 0.48503 . . 16 24 GLY N 16.07717 0.34119 . . 17 26 LYS N 22.25189 0.71796 . . 18 27 LEU N 23.94636 1.02644 . . 19 28 THR N 19.15342 0.49158 . . 20 29 LEU N 20.70393 0.42137 . . 21 30 SER N 17.96945 0.25154 . . 22 32 LYS N 18.56665 0.53432 . . 23 33 GLU N 18.83949 0.44366 . . 24 35 LYS N 20.46664 0.40045 . . 25 36 GLU N 19.19386 0.39788 . . 26 37 LEU N 14.87874 0.19304 . . 27 39 LYS N 19.80983 0.17345 . . 28 40 LYS N 17.7305 0.52186 . . 29 41 GLU N 17.34605 0.3731 . . 30 42 LEU N 20.39152 0.37673 . . 31 43 CYS N 17.03868 0.14806 . . 32 44 LEU N 15.0015 0.21132 . . 33 45 GLY N 12.45795 0.20021 . . 34 47 MET N 17.13502 0.37582 . . 35 49 GLU N 21.05263 0.50526 . . 36 50 SER N 32.07184 1.13146 . . 37 51 SER N 18.23487 0.28164 . . 38 52 ILE N 50.32713 3.21668 . . 39 53 ASP N 18.58391 0.45588 . . 40 54 ASP N 20.79002 0.75639 . . 41 55 LEU N 16.75884 0.3932 . . 42 57 LYS N 16.60302 0.28669 . . 43 58 SER N 20.3749 0.24493 . . 44 59 LEU N 18.22157 0.31974 . . 45 60 ASP N 23.19109 0.49641 . . 46 61 LYS N 15.63966 0.24069 . . 47 62 ASN N 18.10938 0.43289 . . 48 63 SER N 19.04762 0.54785 . . 49 65 GLN N 18.83594 0.35231 . . 50 66 GLU N 17.6616 0.21211 . . 51 67 ILE N 17.47335 0.58621 . . 52 70 LYS N 19.30502 0.28548 . . 53 71 GLU N 19.95211 0.52149 . . 54 72 TYR N 19.53507 0.58006 . . 55 73 SER N 20.76843 0.43995 . . 56 74 VAL N 19.35359 0.29927 . . 57 76 LEU N 19.86492 0.56825 . . 58 77 THR N 21.57963 0.45497 . . 59 78 MET N 20.43736 1.27812 . . 60 79 LEU N 20.21836 0.3912 . . 61 81 MET N 20.04812 0.22669 . . 62 82 ALA N 23.34812 0.82315 . . 63 83 TYR N 30.13864 0.63039 . . 64 87 PHE N 41.39073 2.51839 . . 65 88 LEU N 15.98721 0.29904 . . 66 90 ASP N 6.58328 0.10835 . . 67 92 LYS N 2.22965 0.0512 . . 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 0.52319 0.01661 5 LEU 0.89334 0.02721 6 GLU 0.82127 0.02178 7 LYS 0.78033 0.01179 8 ALA 0.89567 0.01773 9 LEU 0.85835 0.02977 10 THR 0.96678 0.03267 11 THR 0.95113 0.02625 12 MET 0.95 0.03041 14 THR 0.87416 0.02383 15 THR 0.80999 0.01889 16 PHE 0.87589 0.02818 17 HIS 0.82278 0.01523 19 TYR 0.80303 0.02257 20 SER 0.69402 0.09077 21 GLY 0.94316 0.0385 22 ARG 0.92744 0.02631 23 GLU 0.8541 0.02206 24 GLY 0.80658 0.02018 26 LYS 0.82515 0.02987 27 LEU 0.898 0.02665 28 THR 0.88513 0.01781 29 LEU 0.85684 0.02525 30 SER 0.77323 0.02189 32 LYS 0.81852 0.01592 33 GLU 0.8035 0.02222 35 LYS 0.81469 0.01948 36 GLU 0.83035 0.02145 37 LEU 0.79278 0.01661 38 ILE 0.84124 0.02513 39 LYS 0.86709 0.02495 40 LYS 0.92558 0.02475 41 GLU 0.82022 0.02497 42 LEU 0.80023 0.01986 43 CYS 0.57323 0.02432 44 LEU 0.68274 0.0228 45 GLY 0.63945 0.01429 46 GLU 0.7213 0.01935 47 MET 0.58918 0.02207 48 LYS 0.57803 0.0149 49 GLU 0.61359 0.0234 50 SER 0.78904 0.02888 51 SER 0.73155 0.02891 52 ILE 0.81643 0.05775 53 ASP 0.78725 0.02608 54 ASP 0.8486 0.01927 55 LEU 0.74742 0.01635 57 LYS 0.62634 0.01747 58 SER 0.76027 0.01636 59 LEU 0.76736 0.01851 60 ASP 0.75722 0.02578 61 LYS 0.7194 0.02127 62 ASN 0.76885 0.02719 63 SER 0.80745 0.01802 65 GLN 0.80493 0.01322 66 GLU 0.73205 0.01921 67 ILE 0.81797 0.03373 69 PHE 0.95 0.10007 70 LYS 0.87122 0.02289 71 GLU 0.90384 0.01954 72 TYR 0.83764 0.0282 73 SER 0.8745 0.0239 74 VAL 0.84478 0.02023 76 LEU 0.9052 0.02542 77 THR 0.79026 0.02932 78 MET 0.75432 0.02058 79 LEU 0.78995 0.02059 81 MET 0.82761 0.02338 82 ALA 0.82767 0.02921 83 TYR 0.99213 0.03311 85 ASP 0.95 0.11805 86 PHE 0.77183 0.09016 87 PHE 0.82574 0.04569 88 LEU 0.67146 0.01574 90 ASP 0.15423 0.00546 92 LYS -0.70757 -0.00603 stop_ save_