data_18115 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of The C-terminal Domain (537-610) of Human Heat Shock Protein 70 ; _BMRB_accession_number 18115 _BMRB_flat_file_name bmr18115.str _Entry_type original _Submission_date 2011-12-01 _Accession_date 2011-12-01 _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 Zhou Chenjie . . 2 Gao Xuechao . . 3 Wu Meng . . 4 Hu Hongyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 406 "13C chemical shifts" 310 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-29 original author . stop_ _Original_release_date 2012-08-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The C-terminal helices of heat shock protein 70 are essential for J-domain binding and ATPase activation' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22219199 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gao Xuechao . . 2 Zhou Chenjie . . 3 Zhou Ziren . . 4 Wu Meng . . 5 Cao Chunyang . . 6 Hu Hongyu . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 287 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6044 _Page_last 6052 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-terminal Domain (537-610) of Human Heat Shock Protein 70' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C-terminal Domain (537-610) of Human Heat Shock Protein 70' $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 entity _Molecular_mass 8325.507 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; GSAKNALESYAFNMKSAVED EGLKGKISEADKKKVLDKCQ EVISWLDANTLAEKDEFEHK RKELEQVCNPIISGL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 536 GLY 2 537 SER 3 538 ALA 4 539 LYS 5 540 ASN 6 541 ALA 7 542 LEU 8 543 GLU 9 544 SER 10 545 TYR 11 546 ALA 12 547 PHE 13 548 ASN 14 549 MET 15 550 LYS 16 551 SER 17 552 ALA 18 553 VAL 19 554 GLU 20 555 ASP 21 556 GLU 22 557 GLY 23 558 LEU 24 559 LYS 25 560 GLY 26 561 LYS 27 562 ILE 28 563 SER 29 564 GLU 30 565 ALA 31 566 ASP 32 567 LYS 33 568 LYS 34 569 LYS 35 570 VAL 36 571 LEU 37 572 ASP 38 573 LYS 39 574 CYS 40 575 GLN 41 576 GLU 42 577 VAL 43 578 ILE 44 579 SER 45 580 TRP 46 581 LEU 47 582 ASP 48 583 ALA 49 584 ASN 50 585 THR 51 586 LEU 52 587 ALA 53 588 GLU 54 589 LYS 55 590 ASP 56 591 GLU 57 592 PHE 58 593 GLU 59 594 HIS 60 595 LYS 61 596 ARG 62 597 LYS 63 598 GLU 64 599 LEU 65 600 GLU 66 601 GLN 67 602 VAL 68 603 CYS 69 604 ASN 70 605 PRO 71 606 ILE 72 607 ILE 73 608 SER 74 609 GLY 75 610 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LMG "Solution Structure Of The C-Terminal Domain (537-610) Of Human Heat Shock Protein 70" 100.00 75 100.00 100.00 4.55e-45 PDB 3LOF "C-Terminal Domain Of Human Heat Shock 70kda Protein 1b" 98.67 113 98.65 98.65 2.45e-43 PDB 4PO2 "Crystal Structure Of The Stress-inducible Human Heat Shock Protein Hsp70 Substrate-binding Domain In Complex With Peptide Subst" 98.67 235 100.00 100.00 1.46e-43 DBJ BAB63299 "heat shock protein [Homo sapiens]" 98.67 641 100.00 100.00 2.45e-41 DBJ BAB63300 "heat shock protein [Homo sapiens]" 98.67 641 100.00 100.00 2.45e-41 DBJ BAC79353 "heat shock protein 70 [Canis lupus familiaris]" 98.67 641 98.65 100.00 4.49e-41 DBJ BAC79354 "heat shock protein 70 [Canis lupus familiaris]" 98.67 641 98.65 100.00 4.49e-41 DBJ BAC79355 "heat shock protein 70 [Canis lupus familiaris]" 98.67 641 98.65 100.00 4.49e-41 EMBL CAA50019 "heat shock protein 70 [Chlorocebus aethiops]" 98.67 638 98.65 98.65 2.22e-40 EMBL CAH23703 "putative heat shock protein 70.1 [Bubalus bubalis]" 56.00 73 97.62 97.62 1.20e-19 EMBL CAH91519 "hypothetical protein [Pongo abelii]" 98.67 641 100.00 100.00 2.57e-41 EMBL CAH92327 "hypothetical protein [Pongo abelii]" 98.67 641 100.00 100.00 2.45e-41 EMBL CAN13333 "heat shock 70kDa protein 1A [Sus scrofa]" 98.67 641 100.00 100.00 2.31e-41 GB AAA03450 "70 kda heat shock protein-1, partial [Bos taurus]" 98.67 430 98.65 98.65 1.36e-40 GB AAA03451 "70 kda heat shock protein-2 [Bos taurus]" 98.67 641 98.65 98.65 4.37e-40 GB AAA52697 "heat shock protein [Homo sapiens]" 98.67 640 100.00 100.00 2.59e-41 GB AAA63226 "heat shock-induced protein [Homo sapiens]" 98.67 641 100.00 100.00 2.45e-41 GB AAA63227 "heat shock-induced protein [Homo sapiens]" 98.67 641 100.00 100.00 2.45e-41 REF NP_001003067 "heat shock 70 kDa protein 1 [Canis lupus familiaris]" 98.67 641 98.65 100.00 4.49e-41 REF NP_001125893 "heat shock 70 kDa protein 1 [Pongo abelii]" 98.67 641 100.00 100.00 2.57e-41 REF NP_001243852 "heat shock 70kDa protein 1A [Equus caballus]" 98.67 641 98.65 100.00 2.06e-38 REF NP_001254803 "heat shock 70 kDa protein 1A/1B [Ovis aries]" 98.67 641 98.65 98.65 4.00e-40 REF NP_001270918 "uncharacterized protein LOC101925240 [Macaca fascicularis]" 98.67 641 100.00 100.00 2.45e-41 SP P0DMV8 "RecName: Full=Heat shock 70 kDa protein 1A; AltName: Full=Heat shock 70 kDa protein 1; Short=HSP70-1; Short=HSP70.1" 98.67 641 100.00 100.00 2.45e-41 SP P0DMV9 "RecName: Full=Heat shock 70 kDa protein 1B; AltName: Full=Heat shock 70 kDa protein 2; Short=HSP70-2; Short=HSP70.2" 98.67 641 100.00 100.00 2.45e-41 SP P34930 "RecName: Full=Heat shock 70 kDa protein 1A; AltName: Full=Heat shock 70 kDa protein 1; Short=HSP70.1" 98.67 641 97.30 97.30 3.92e-40 SP Q27965 "RecName: Full=Heat shock 70 kDa protein 1B; AltName: Full=Heat shock 70 kDa protein 2; Short=HSP70.2" 98.67 641 98.65 98.65 4.37e-40 SP Q27975 "RecName: Full=Heat shock 70 kDa protein 1A; AltName: Full=Heat shock 70 kDa protein 1; Short=HSP70.1" 98.67 641 98.65 98.65 4.37e-40 TPG DAA16342 "TPA: heat shock 70 kDa protein 1A [Bos taurus]" 98.67 641 98.65 98.65 4.37e-40 TPG DAA16344 "TPA: heat shock 70 kDa protein 1A/1B [Bos taurus]" 98.67 641 98.65 98.65 4.37e-40 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 Human 9606 Eukaryota Metazoa Homo sapiens 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 . pET-32M stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCD)HD_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_3 save_ save_2D_(HB)CB(CGCDCE)HE_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 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 DSS C 13 'methyl protons' ppm 0.0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNCO' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'C-terminal Domain (537-610) of Human Heat Shock Protein 70' _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 1 537 2 SER HA H 4.401 0.012 1 2 537 2 SER HB2 H 4.034 0.010 2 3 537 2 SER HB3 H 3.831 0.007 2 4 537 2 SER C C 175.450 0.000 1 5 537 2 SER CA C 58.387 0.103 1 6 537 2 SER CB C 64.163 0.147 1 7 538 3 ALA H H 8.781 0.004 1 8 538 3 ALA HA H 4.107 0.008 1 9 538 3 ALA HB H 1.347 0.012 1 10 538 3 ALA C C 179.658 0.000 1 11 538 3 ALA CA C 54.791 0.056 1 12 538 3 ALA CB C 18.607 0.103 1 13 538 3 ALA N N 127.340 0.042 1 14 539 4 LYS H H 8.006 0.005 1 15 539 4 LYS HA H 3.265 0.010 1 16 539 4 LYS HB2 H 1.327 0.010 2 17 539 4 LYS HB3 H 1.145 0.008 2 18 539 4 LYS HG2 H 1.154 0.005 2 19 539 4 LYS HG3 H 1.069 0.012 2 20 539 4 LYS HD2 H 1.572 0.007 2 21 539 4 LYS HD3 H 1.520 0.003 2 22 539 4 LYS HE2 H 2.878 0.007 2 23 539 4 LYS HE3 H 2.813 0.007 2 24 539 4 LYS C C 177.428 0.000 1 25 539 4 LYS CA C 59.741 0.082 1 26 539 4 LYS CB C 32.242 0.085 1 27 539 4 LYS CG C 24.981 0.074 1 28 539 4 LYS CD C 29.585 0.000 1 29 539 4 LYS CE C 42.263 0.030 1 30 539 4 LYS N N 120.439 0.056 1 31 540 5 ASN H H 7.789 0.004 1 32 540 5 ASN HA H 4.381 0.009 1 33 540 5 ASN HB2 H 2.735 0.012 2 34 540 5 ASN HD21 H 7.730 0.006 2 35 540 5 ASN HD22 H 6.871 0.006 2 36 540 5 ASN C C 177.598 0.000 1 37 540 5 ASN CA C 55.758 0.071 1 38 540 5 ASN CB C 38.286 0.037 1 39 540 5 ASN N N 117.109 0.065 1 40 540 5 ASN ND2 N 111.787 0.060 1 41 541 6 ALA H H 8.209 0.006 1 42 541 6 ALA HA H 4.104 0.010 1 43 541 6 ALA HB H 1.401 0.009 1 44 541 6 ALA C C 180.393 0.000 1 45 541 6 ALA CA C 55.036 0.054 1 46 541 6 ALA CB C 18.155 0.053 1 47 541 6 ALA N N 122.489 0.026 1 48 542 7 LEU H H 7.775 0.006 1 49 542 7 LEU HA H 4.193 0.009 1 50 542 7 LEU HB2 H 2.135 0.007 2 51 542 7 LEU HB3 H 1.664 0.010 2 52 542 7 LEU HG H 1.279 0.009 1 53 542 7 LEU HD1 H 1.585 0.011 2 54 542 7 LEU HD2 H 1.007 0.014 2 55 542 7 LEU C C 177.015 0.000 1 56 542 7 LEU CA C 57.955 0.066 1 57 542 7 LEU CB C 41.223 0.073 1 58 542 7 LEU CG C 27.571 0.073 1 59 542 7 LEU CD1 C 27.803 0.151 2 60 542 7 LEU CD2 C 22.547 0.095 2 61 542 7 LEU N N 120.603 0.083 1 62 543 8 GLU H H 8.418 0.006 1 63 543 8 GLU HA H 3.555 0.011 1 64 543 8 GLU HB2 H 2.056 0.008 2 65 543 8 GLU HG2 H 2.116 0.005 2 66 543 8 GLU HG3 H 2.043 0.012 2 67 543 8 GLU C C 177.949 0.000 1 68 543 8 GLU CA C 60.312 0.083 1 69 543 8 GLU CB C 30.425 0.107 1 70 543 8 GLU CG C 37.173 0.060 1 71 543 8 GLU N N 119.550 0.026 1 72 544 9 SER H H 8.313 0.005 1 73 544 9 SER HA H 4.192 0.014 1 74 544 9 SER HB2 H 3.898 0.009 2 75 544 9 SER C C 176.285 0.000 1 76 544 9 SER CA C 61.890 0.273 1 77 544 9 SER CB C 63.000 0.162 1 78 544 9 SER N N 112.181 0.010 1 79 545 10 TYR H H 7.811 0.005 1 80 545 10 TYR HA H 4.389 0.009 1 81 545 10 TYR HB2 H 3.292 0.009 2 82 545 10 TYR HB3 H 2.990 0.005 2 83 545 10 TYR HD1 H 7.037 0.005 3 84 545 10 TYR HE1 H 6.609 0.004 3 85 545 10 TYR C C 177.193 0.000 1 86 545 10 TYR CA C 61.342 0.027 1 87 545 10 TYR CB C 38.887 0.073 1 88 545 10 TYR N N 122.309 0.042 1 89 546 11 ALA H H 8.456 0.007 1 90 546 11 ALA HA H 3.789 0.010 1 91 546 11 ALA HB H 1.252 0.012 1 92 546 11 ALA C C 179.480 0.000 1 93 546 11 ALA CA C 55.688 0.088 1 94 546 11 ALA CB C 17.626 0.084 1 95 546 11 ALA N N 120.404 0.084 1 96 547 12 PHE H H 8.430 0.005 1 97 547 12 PHE HA H 4.145 0.015 1 98 547 12 PHE HB2 H 3.137 0.005 2 99 547 12 PHE HD1 H 7.280 0.011 3 100 547 12 PHE HE1 H 7.260 0.007 3 101 547 12 PHE C C 179.133 0.000 1 102 547 12 PHE CA C 61.413 0.070 1 103 547 12 PHE CB C 38.280 0.097 1 104 547 12 PHE N N 116.158 0.013 1 105 548 13 ASN H H 8.654 0.006 1 106 548 13 ASN HA H 4.419 0.012 1 107 548 13 ASN HB2 H 2.992 0.008 2 108 548 13 ASN HB3 H 2.693 0.011 2 109 548 13 ASN HD21 H 7.507 0.006 2 110 548 13 ASN HD22 H 6.894 0.003 2 111 548 13 ASN C C 178.326 0.000 1 112 548 13 ASN CA C 55.952 0.144 1 113 548 13 ASN CB C 37.954 0.139 1 114 548 13 ASN N N 120.231 0.014 1 115 548 13 ASN ND2 N 111.605 0.026 1 116 549 14 MET H H 8.331 0.005 1 117 549 14 MET HA H 4.278 0.007 1 118 549 14 MET HB2 H 1.873 0.007 2 119 549 14 MET HB3 H 1.534 0.008 2 120 549 14 MET HG2 H 2.083 0.007 2 121 549 14 MET HG3 H 1.911 0.009 2 122 549 14 MET HE H 1.775 0.014 1 123 549 14 MET C C 176.929 0.000 1 124 549 14 MET CA C 57.182 0.075 1 125 549 14 MET CB C 32.998 0.096 1 126 549 14 MET CG C 33.148 0.074 1 127 549 14 MET CE C 18.728 0.031 1 128 549 14 MET N N 121.990 0.040 1 129 550 15 LYS H H 7.731 0.005 1 130 550 15 LYS HA H 3.715 0.013 1 131 550 15 LYS HB2 H 1.803 0.009 2 132 550 15 LYS HB3 H 1.705 0.013 2 133 550 15 LYS HG2 H 1.347 0.014 2 134 550 15 LYS HG3 H 1.189 0.005 2 135 550 15 LYS HD2 H 1.474 0.009 2 136 550 15 LYS HE2 H 2.809 0.009 2 137 550 15 LYS C C 177.879 0.000 1 138 550 15 LYS CA C 59.971 0.100 1 139 550 15 LYS CB C 32.810 0.076 1 140 550 15 LYS CG C 24.962 0.011 1 141 550 15 LYS CD C 30.102 0.070 1 142 550 15 LYS CE C 41.865 0.117 1 143 550 15 LYS N N 119.946 0.052 1 144 551 16 SER H H 7.766 0.007 1 145 551 16 SER HA H 4.093 0.010 1 146 551 16 SER HB2 H 3.824 0.006 2 147 551 16 SER C C 177.031 0.000 1 148 551 16 SER CA C 61.173 0.085 1 149 551 16 SER CB C 63.007 0.035 1 150 551 16 SER N N 111.477 0.011 1 151 552 17 ALA H H 8.089 0.005 1 152 552 17 ALA HA H 4.083 0.008 1 153 552 17 ALA HB H 1.446 0.006 1 154 552 17 ALA C C 180.384 0.000 1 155 552 17 ALA CA C 55.288 0.123 1 156 552 17 ALA CB C 18.165 0.083 1 157 552 17 ALA N N 123.689 0.029 1 158 553 18 VAL H H 7.560 0.007 1 159 553 18 VAL HA H 4.016 0.009 1 160 553 18 VAL HB H 2.148 0.008 1 161 553 18 VAL HG1 H 0.920 0.005 2 162 553 18 VAL HG2 H 0.998 0.015 2 163 553 18 VAL C C 176.352 0.000 1 164 553 18 VAL CA C 63.758 0.056 1 165 553 18 VAL CB C 31.652 0.095 1 166 553 18 VAL CG1 C 21.919 0.098 2 167 553 18 VAL CG2 C 21.200 0.073 2 168 553 18 VAL N N 109.294 0.011 1 169 554 19 GLU H H 7.389 0.007 1 170 554 19 GLU HA H 4.215 0.013 1 171 554 19 GLU HB2 H 2.058 0.009 2 172 554 19 GLU HB3 H 1.910 0.012 2 173 554 19 GLU HG2 H 2.496 0.006 2 174 554 19 GLU HG3 H 2.057 0.008 2 175 554 19 GLU C C 176.794 0.000 1 176 554 19 GLU CA C 56.744 0.089 1 177 554 19 GLU CB C 30.159 0.086 1 178 554 19 GLU CG C 37.122 0.091 1 179 554 19 GLU N N 118.414 0.022 1 180 555 20 ASP H H 7.224 0.006 1 181 555 20 ASP HA H 4.367 0.011 1 182 555 20 ASP HB2 H 2.747 0.010 2 183 555 20 ASP HB3 H 2.675 0.011 2 184 555 20 ASP C C 178.171 0.000 1 185 555 20 ASP CA C 55.867 0.272 1 186 555 20 ASP CB C 42.874 0.074 1 187 555 20 ASP N N 120.735 0.029 1 188 556 21 GLU H H 9.007 0.005 1 189 556 21 GLU HA H 3.981 0.013 1 190 556 21 GLU HB2 H 1.998 0.011 2 191 556 21 GLU HG2 H 2.297 0.014 2 192 556 21 GLU C C 178.691 0.000 1 193 556 21 GLU CA C 59.144 0.114 1 194 556 21 GLU CB C 29.550 0.176 1 195 556 21 GLU CG C 36.276 0.161 1 196 556 21 GLU N N 126.927 0.021 1 197 557 22 GLY H H 9.031 0.005 1 198 557 22 GLY HA2 H 3.913 0.005 2 199 557 22 GLY HA3 H 3.767 0.009 2 200 557 22 GLY C C 175.344 0.000 1 201 557 22 GLY CA C 46.408 0.064 1 202 557 22 GLY N N 108.255 0.017 1 203 558 23 LEU H H 7.606 0.006 1 204 558 23 LEU HA H 4.346 0.007 1 205 558 23 LEU HB2 H 1.751 0.012 2 206 558 23 LEU HB3 H 1.649 0.004 2 207 558 23 LEU HG H 1.652 0.005 1 208 558 23 LEU HD1 H 0.917 0.014 2 209 558 23 LEU HD2 H 0.816 0.008 2 210 558 23 LEU C C 177.893 0.000 1 211 558 23 LEU CA C 54.920 0.059 1 212 558 23 LEU CB C 42.386 0.162 1 213 558 23 LEU CG C 27.402 0.089 1 214 558 23 LEU CD1 C 25.521 0.112 2 215 558 23 LEU CD2 C 23.897 0.080 2 216 558 23 LEU N N 119.463 0.022 1 217 559 24 LYS H H 7.572 0.006 1 218 559 24 LYS HA H 4.072 0.009 1 219 559 24 LYS HB2 H 1.799 0.005 2 220 559 24 LYS HG2 H 1.454 0.006 2 221 559 24 LYS HG3 H 1.365 0.009 2 222 559 24 LYS HD2 H 1.559 0.000 2 223 559 24 LYS HE2 H 2.858 0.000 2 224 559 24 LYS C C 177.830 0.000 1 225 559 24 LYS CA C 58.477 0.073 1 226 559 24 LYS CB C 32.359 0.139 1 227 559 24 LYS CG C 25.262 0.124 1 228 559 24 LYS CD C 29.267 0.150 1 229 559 24 LYS CE C 42.077 0.000 1 230 559 24 LYS N N 120.994 0.047 1 231 560 25 GLY H H 8.770 0.005 1 232 560 25 GLY HA2 H 4.056 0.005 2 233 560 25 GLY HA3 H 3.827 0.008 2 234 560 25 GLY C C 174.451 0.000 1 235 560 25 GLY CA C 45.586 0.091 1 236 560 25 GLY N N 111.895 0.011 1 237 561 26 LYS H H 8.116 0.009 1 238 561 26 LYS HA H 4.336 0.008 1 239 561 26 LYS HB2 H 1.909 0.007 2 240 561 26 LYS HB3 H 1.692 0.007 2 241 561 26 LYS HG2 H 1.361 0.012 2 242 561 26 LYS HG3 H 1.292 0.006 2 243 561 26 LYS HD2 H 1.651 0.004 2 244 561 26 LYS HE2 H 2.919 0.013 2 245 561 26 LYS C C 175.860 0.000 1 246 561 26 LYS CA C 56.866 0.066 1 247 561 26 LYS CB C 34.201 0.101 1 248 561 26 LYS CG C 25.314 0.095 1 249 561 26 LYS CD C 29.318 0.110 1 250 561 26 LYS CE C 42.433 0.143 1 251 561 26 LYS N N 118.925 0.053 1 252 562 27 ILE H H 7.430 0.006 1 253 562 27 ILE HA H 4.498 0.008 1 254 562 27 ILE HB H 1.685 0.013 1 255 562 27 ILE HG12 H 1.563 0.009 2 256 562 27 ILE HG13 H 1.277 0.010 2 257 562 27 ILE HG2 H 0.867 0.011 1 258 562 27 ILE HD1 H 0.703 0.007 1 259 562 27 ILE C C 174.838 0.000 1 260 562 27 ILE CA C 59.388 0.041 1 261 562 27 ILE CB C 40.669 0.116 1 262 562 27 ILE CG1 C 27.889 0.159 1 263 562 27 ILE CG2 C 16.937 0.065 1 264 562 27 ILE CD1 C 14.443 0.054 1 265 562 27 ILE N N 116.463 0.028 1 266 563 28 SER H H 9.375 0.008 1 267 563 28 SER HA H 4.404 0.015 1 268 563 28 SER HB2 H 4.254 0.007 2 269 563 28 SER HB3 H 3.987 0.012 2 270 563 28 SER C C 174.870 0.000 1 271 563 28 SER CA C 57.432 0.044 1 272 563 28 SER CB C 64.793 0.049 1 273 563 28 SER N N 124.501 0.022 1 274 564 29 GLU H H 8.970 0.008 1 275 564 29 GLU HA H 3.900 0.011 1 276 564 29 GLU HB2 H 1.989 0.008 2 277 564 29 GLU HG2 H 2.303 0.010 2 278 564 29 GLU C C 179.396 0.000 1 279 564 29 GLU CA C 59.714 0.065 1 280 564 29 GLU CB C 29.218 0.202 1 281 564 29 GLU CG C 36.326 0.074 1 282 564 29 GLU N N 122.048 0.032 1 283 565 30 ALA H H 8.465 0.006 1 284 565 30 ALA HA H 4.046 0.014 1 285 565 30 ALA HB H 1.321 0.006 1 286 565 30 ALA C C 180.524 0.000 1 287 565 30 ALA CA C 55.038 0.052 1 288 565 30 ALA CB C 18.463 0.094 1 289 565 30 ALA N N 120.829 0.030 1 290 566 31 ASP H H 7.835 0.005 1 291 566 31 ASP HA H 4.439 0.009 1 292 566 31 ASP HB2 H 2.793 0.009 2 293 566 31 ASP HB3 H 2.419 0.006 2 294 566 31 ASP C C 177.738 0.000 1 295 566 31 ASP CA C 57.306 0.090 1 296 566 31 ASP CB C 39.955 0.101 1 297 566 31 ASP N N 121.111 0.050 1 298 567 32 LYS H H 8.379 0.007 1 299 567 32 LYS HA H 3.593 0.010 1 300 567 32 LYS HB2 H 1.866 0.011 2 301 567 32 LYS HB3 H 1.675 0.011 2 302 567 32 LYS HG2 H 1.251 0.015 2 303 567 32 LYS HG3 H 1.211 0.010 2 304 567 32 LYS HD2 H 1.621 0.013 2 305 567 32 LYS HE2 H 2.796 0.010 2 306 567 32 LYS C C 177.700 0.000 1 307 567 32 LYS CA C 60.553 0.075 1 308 567 32 LYS CB C 32.596 0.106 1 309 567 32 LYS CG C 25.212 0.115 1 310 567 32 LYS CD C 29.928 0.111 1 311 567 32 LYS CE C 41.945 0.064 1 312 567 32 LYS N N 121.278 0.035 1 313 568 33 LYS H H 7.846 0.005 1 314 568 33 LYS HA H 3.839 0.016 1 315 568 33 LYS HB2 H 1.815 0.005 2 316 568 33 LYS HG2 H 1.399 0.005 2 317 568 33 LYS HD2 H 1.644 0.004 2 318 568 33 LYS HE2 H 2.891 0.000 2 319 568 33 LYS C C 177.391 0.000 1 320 568 33 LYS CA C 59.407 0.054 1 321 568 33 LYS CB C 32.481 0.138 1 322 568 33 LYS CG C 25.249 0.043 1 323 568 33 LYS CD C 29.430 0.053 1 324 568 33 LYS CE C 42.445 0.000 1 325 568 33 LYS N N 117.531 0.022 1 326 569 34 LYS H H 7.647 0.006 1 327 569 34 LYS HA H 3.999 0.009 1 328 569 34 LYS HB2 H 1.971 0.010 2 329 569 34 LYS HB3 H 1.792 0.008 2 330 569 34 LYS HG2 H 1.564 0.012 2 331 569 34 LYS HG3 H 1.294 0.008 2 332 569 34 LYS HD2 H 1.685 0.005 2 333 569 34 LYS HE2 H 2.901 0.005 2 334 569 34 LYS C C 180.064 0.000 1 335 569 34 LYS CA C 59.953 0.082 1 336 569 34 LYS CB C 32.854 0.133 1 337 569 34 LYS CG C 25.525 0.104 1 338 569 34 LYS CD C 29.797 0.117 1 339 569 34 LYS CE C 42.254 0.189 1 340 569 34 LYS N N 118.376 0.012 1 341 570 35 VAL H H 7.638 0.004 1 342 570 35 VAL HA H 3.474 0.008 1 343 570 35 VAL HB H 2.147 0.009 1 344 570 35 VAL HG1 H 1.008 0.011 2 345 570 35 VAL HG2 H 0.809 0.009 2 346 570 35 VAL C C 178.019 0.000 1 347 570 35 VAL CA C 66.952 0.082 1 348 570 35 VAL CB C 32.533 0.097 1 349 570 35 VAL CG1 C 23.302 0.094 2 350 570 35 VAL CG2 C 22.263 0.072 2 351 570 35 VAL N N 118.353 0.023 1 352 571 36 LEU H H 8.693 0.006 1 353 571 36 LEU HA H 3.790 0.014 1 354 571 36 LEU HB2 H 1.844 0.011 2 355 571 36 LEU HB3 H 1.422 0.009 2 356 571 36 LEU HG H 0.780 0.013 1 357 571 36 LEU HD1 H 1.758 0.011 2 358 571 36 LEU HD2 H 0.807 0.008 2 359 571 36 LEU C C 180.444 0.000 1 360 571 36 LEU CA C 58.913 0.071 1 361 571 36 LEU CB C 41.208 0.069 1 362 571 36 LEU CG C 25.854 0.092 1 363 571 36 LEU CD1 C 26.842 0.092 2 364 571 36 LEU CD2 C 23.781 0.170 2 365 571 36 LEU N N 120.671 0.024 1 366 572 37 ASP H H 9.265 0.005 1 367 572 37 ASP HA H 4.319 0.009 1 368 572 37 ASP HB2 H 2.742 0.007 2 369 572 37 ASP HB3 H 2.523 0.008 2 370 572 37 ASP C C 179.345 0.000 1 371 572 37 ASP CA C 57.283 0.089 1 372 572 37 ASP CB C 39.676 0.110 1 373 572 37 ASP N N 120.071 0.022 1 374 573 38 LYS H H 7.674 0.005 1 375 573 38 LYS HA H 4.260 0.012 1 376 573 38 LYS HB2 H 1.945 0.009 2 377 573 38 LYS HG2 H 1.373 0.010 2 378 573 38 LYS HD2 H 1.919 0.008 2 379 573 38 LYS HD3 H 1.592 0.009 2 380 573 38 LYS HE2 H 2.647 0.010 2 381 573 38 LYS HE3 H 2.459 0.010 2 382 573 38 LYS C C 178.856 0.000 1 383 573 38 LYS CA C 57.061 0.072 1 384 573 38 LYS CB C 30.986 0.093 1 385 573 38 LYS CG C 25.764 0.117 1 386 573 38 LYS CD C 28.111 0.117 1 387 573 38 LYS CE C 42.139 0.082 1 388 573 38 LYS N N 121.858 0.019 1 389 574 39 CYS H H 8.818 0.005 1 390 574 39 CYS HA H 3.863 0.008 1 391 574 39 CYS HB2 H 3.071 0.008 2 392 574 39 CYS HB3 H 2.393 0.006 2 393 574 39 CYS C C 176.479 0.000 1 394 574 39 CYS CA C 65.570 0.105 1 395 574 39 CYS CB C 26.680 0.067 1 396 574 39 CYS N N 117.635 0.022 1 397 575 40 GLN H H 8.203 0.007 1 398 575 40 GLN HA H 3.959 0.007 1 399 575 40 GLN HB2 H 2.168 0.011 2 400 575 40 GLN HB3 H 2.101 0.007 2 401 575 40 GLN HG2 H 2.368 0.006 2 402 575 40 GLN HE21 H 7.434 0.007 2 403 575 40 GLN HE22 H 6.935 0.005 2 404 575 40 GLN C C 178.023 0.000 1 405 575 40 GLN CA C 58.669 0.100 1 406 575 40 GLN CB C 28.090 0.103 1 407 575 40 GLN CG C 33.881 0.198 1 408 575 40 GLN N N 118.089 0.019 1 409 575 40 GLN NE2 N 113.020 0.022 1 410 576 41 GLU H H 8.074 0.005 1 411 576 41 GLU HA H 3.992 0.011 1 412 576 41 GLU HB2 H 2.334 0.008 2 413 576 41 GLU HB3 H 2.202 0.006 2 414 576 41 GLU HG2 H 2.398 0.010 2 415 576 41 GLU HG3 H 2.061 0.005 2 416 576 41 GLU C C 179.586 0.000 1 417 576 41 GLU CA C 59.889 0.071 1 418 576 41 GLU CB C 30.013 0.113 1 419 576 41 GLU CG C 36.276 0.061 1 420 576 41 GLU N N 121.535 0.019 1 421 577 42 VAL H H 8.144 0.004 1 422 577 42 VAL HA H 3.711 0.007 1 423 577 42 VAL HB H 2.210 0.009 1 424 577 42 VAL HG1 H 1.044 0.015 2 425 577 42 VAL HG2 H 0.928 0.003 2 426 577 42 VAL C C 177.102 0.000 1 427 577 42 VAL CA C 67.120 0.099 1 428 577 42 VAL CB C 31.532 0.131 1 429 577 42 VAL CG1 C 24.237 0.088 2 430 577 42 VAL CG2 C 22.146 0.053 2 431 577 42 VAL N N 120.038 0.012 1 432 578 43 ILE H H 8.504 0.005 1 433 578 43 ILE HA H 3.697 0.007 1 434 578 43 ILE HB H 1.852 0.006 1 435 578 43 ILE HG12 H 1.513 0.013 2 436 578 43 ILE HG13 H 0.977 0.011 2 437 578 43 ILE HG2 H 0.933 0.008 1 438 578 43 ILE HD1 H 0.453 0.006 1 439 578 43 ILE C C 178.491 0.000 1 440 578 43 ILE CA C 65.618 0.084 1 441 578 43 ILE CB C 37.687 0.101 1 442 578 43 ILE CG1 C 29.883 0.076 1 443 578 43 ILE CG2 C 17.506 0.048 1 444 578 43 ILE CD1 C 12.537 0.042 1 445 578 43 ILE N N 122.306 0.021 1 446 579 44 SER H H 8.562 0.006 1 447 579 44 SER HA H 4.265 0.007 1 448 579 44 SER HB2 H 3.986 0.005 2 449 579 44 SER HB3 H 3.952 0.011 2 450 579 44 SER C C 177.129 0.000 1 451 579 44 SER CA C 62.208 0.038 1 452 579 44 SER CB C 62.906 0.074 1 453 579 44 SER N N 115.928 0.011 1 454 580 45 TRP H H 8.406 0.008 1 455 580 45 TRP HA H 4.041 0.010 1 456 580 45 TRP HB2 H 3.678 0.005 2 457 580 45 TRP HB3 H 3.335 0.006 2 458 580 45 TRP HD1 H 7.231 0.007 1 459 580 45 TRP HE1 H 10.173 0.000 1 460 580 45 TRP HE3 H 7.356 0.010 1 461 580 45 TRP HZ2 H 7.156 0.003 1 462 580 45 TRP HZ3 H 6.760 0.006 1 463 580 45 TRP HH2 H 6.074 0.002 1 464 580 45 TRP C C 179.278 0.000 1 465 580 45 TRP CA C 62.505 0.066 1 466 580 45 TRP CB C 28.518 0.062 1 467 580 45 TRP N N 124.917 0.020 1 468 580 45 TRP NE1 N 131.068 0.000 1 469 581 46 LEU H H 9.012 0.006 1 470 581 46 LEU HA H 3.656 0.010 1 471 581 46 LEU HB2 H 2.184 0.008 2 472 581 46 LEU HB3 H 1.675 0.011 2 473 581 46 LEU HG H 2.163 0.007 1 474 581 46 LEU HD1 H 0.952 0.010 2 475 581 46 LEU HD2 H 1.190 0.006 2 476 581 46 LEU C C 179.119 0.000 1 477 581 46 LEU CA C 58.434 0.095 1 478 581 46 LEU CB C 42.539 0.066 1 479 581 46 LEU CG C 27.481 0.162 1 480 581 46 LEU CD1 C 26.249 0.100 2 481 581 46 LEU CD2 C 25.849 0.086 2 482 581 46 LEU N N 122.211 0.028 1 483 582 47 ASP H H 7.665 0.007 1 484 582 47 ASP HA H 4.278 0.009 1 485 582 47 ASP HB2 H 2.694 0.009 2 486 582 47 ASP HB3 H 2.586 0.014 2 487 582 47 ASP C C 177.154 0.000 1 488 582 47 ASP CA C 56.794 0.071 1 489 582 47 ASP CB C 41.189 0.078 1 490 582 47 ASP N N 117.724 0.049 1 491 583 48 ALA H H 7.129 0.006 1 492 583 48 ALA HA H 4.288 0.007 1 493 583 48 ALA HB H 1.246 0.010 1 494 583 48 ALA C C 177.776 0.000 1 495 583 48 ALA CA C 52.353 0.107 1 496 583 48 ALA CB C 19.893 0.063 1 497 583 48 ALA N N 118.604 0.020 1 498 584 49 ASN H H 7.284 0.010 1 499 584 49 ASN HA H 4.671 0.007 1 500 584 49 ASN HB2 H 1.775 0.010 2 501 584 49 ASN HB3 H 0.830 0.008 2 502 584 49 ASN C C 174.761 0.000 1 503 584 49 ASN CA C 52.848 0.131 1 504 584 49 ASN CB C 37.968 0.085 1 505 584 49 ASN N N 118.883 0.018 1 506 585 50 THR H H 7.615 0.006 1 507 585 50 THR HA H 3.967 0.007 1 508 585 50 THR HB H 4.082 0.008 1 509 585 50 THR HG2 H 1.210 0.005 1 510 585 50 THR C C 175.787 0.000 1 511 585 50 THR CA C 65.175 0.081 1 512 585 50 THR CB C 69.336 0.145 1 513 585 50 THR CG2 C 22.314 0.116 1 514 585 50 THR N N 112.258 0.022 1 515 586 51 LEU H H 8.254 0.005 1 516 586 51 LEU HA H 4.543 0.011 1 517 586 51 LEU HB2 H 1.634 0.010 2 518 586 51 LEU HB3 H 1.555 0.010 2 519 586 51 LEU HG H 0.819 0.010 1 520 586 51 LEU HD1 H 1.485 0.014 2 521 586 51 LEU HD2 H 0.771 0.011 2 522 586 51 LEU C C 176.635 0.000 1 523 586 51 LEU CA C 53.961 0.100 1 524 586 51 LEU CB C 41.072 0.124 1 525 586 51 LEU CG C 25.250 0.037 1 526 586 51 LEU CD1 C 26.652 0.212 2 527 586 51 LEU CD2 C 22.946 0.080 2 528 586 51 LEU N N 120.550 0.029 1 529 587 52 ALA H H 7.124 0.006 1 530 587 52 ALA HA H 4.076 0.006 1 531 587 52 ALA HB H 1.001 0.013 1 532 587 52 ALA C C 176.356 0.000 1 533 587 52 ALA CA C 52.596 0.077 1 534 587 52 ALA CB C 19.431 0.063 1 535 587 52 ALA N N 123.048 0.019 1 536 588 53 GLU H H 8.429 0.005 1 537 588 53 GLU HA H 4.360 0.007 1 538 588 53 GLU HB2 H 2.319 0.008 2 539 588 53 GLU HB3 H 1.936 0.008 2 540 588 53 GLU HG2 H 2.426 0.006 2 541 588 53 GLU C C 177.945 0.000 1 542 588 53 GLU CA C 55.737 0.097 1 543 588 53 GLU CB C 31.199 0.109 1 544 588 53 GLU CG C 36.750 0.134 1 545 588 53 GLU N N 118.471 0.022 1 546 589 54 LYS H H 8.763 0.005 1 547 589 54 LYS HA H 4.150 0.009 1 548 589 54 LYS HB2 H 1.991 0.007 2 549 589 54 LYS HB3 H 1.888 0.010 2 550 589 54 LYS HG2 H 1.535 0.009 2 551 589 54 LYS HG3 H 1.436 0.009 2 552 589 54 LYS HD2 H 1.698 0.006 2 553 589 54 LYS HE2 H 2.975 0.008 2 554 589 54 LYS HE3 H 2.906 0.003 2 555 589 54 LYS C C 178.445 0.000 1 556 589 54 LYS CA C 60.707 0.070 1 557 589 54 LYS CB C 32.790 0.087 1 558 589 54 LYS CG C 24.667 0.057 1 559 589 54 LYS CD C 29.780 0.054 1 560 589 54 LYS CE C 42.156 0.054 1 561 589 54 LYS N N 121.635 0.020 1 562 590 55 ASP H H 8.814 0.005 1 563 590 55 ASP HA H 4.320 0.010 1 564 590 55 ASP HB2 H 2.517 0.005 2 565 590 55 ASP C C 178.649 0.000 1 566 590 55 ASP CA C 57.012 0.085 1 567 590 55 ASP CB C 40.089 0.156 1 568 590 55 ASP N N 116.537 0.015 1 569 591 56 GLU H H 7.785 0.007 1 570 591 56 GLU HA H 4.065 0.011 1 571 591 56 GLU HB2 H 2.202 0.006 2 572 591 56 GLU HB3 H 2.080 0.006 2 573 591 56 GLU HG2 H 2.311 0.005 2 574 591 56 GLU HG3 H 2.210 0.004 2 575 591 56 GLU C C 179.582 0.000 1 576 591 56 GLU CA C 59.513 0.144 1 577 591 56 GLU CB C 29.813 0.122 1 578 591 56 GLU CG C 37.569 0.078 1 579 591 56 GLU N N 119.611 0.057 1 580 592 57 PHE H H 7.443 0.006 1 581 592 57 PHE HA H 4.225 0.009 1 582 592 57 PHE HB2 H 3.123 0.011 2 583 592 57 PHE HD1 H 7.332 0.007 3 584 592 57 PHE HE1 H 7.343 0.008 3 585 592 57 PHE C C 178.436 0.000 1 586 592 57 PHE CA C 61.611 0.080 1 587 592 57 PHE CB C 38.834 0.075 1 588 592 57 PHE N N 117.509 0.036 1 589 593 58 GLU H H 7.952 0.008 1 590 593 58 GLU HA H 4.134 0.015 1 591 593 58 GLU HB2 H 2.083 0.009 2 592 593 58 GLU HB3 H 1.942 0.007 2 593 593 58 GLU HG2 H 2.266 0.009 2 594 593 58 GLU C C 178.855 0.000 1 595 593 58 GLU CA C 58.984 0.046 1 596 593 58 GLU CB C 29.067 0.055 1 597 593 58 GLU CG C 36.139 0.097 1 598 593 58 GLU N N 118.501 0.025 1 599 594 59 HIS H H 8.126 0.007 1 600 594 59 HIS HA H 4.213 0.012 1 601 594 59 HIS HB2 H 3.159 0.012 2 602 594 59 HIS HD2 H 6.973 0.008 1 603 594 59 HIS C C 177.856 0.000 1 604 594 59 HIS CA C 59.268 0.144 1 605 594 59 HIS CB C 29.037 0.222 1 606 594 59 HIS N N 118.563 0.078 1 607 595 60 LYS H H 7.733 0.005 1 608 595 60 LYS HA H 3.694 0.006 1 609 595 60 LYS HB2 H 1.392 0.015 2 610 595 60 LYS HB3 H 1.274 0.009 2 611 595 60 LYS HG2 H 0.572 0.005 2 612 595 60 LYS HG3 H 0.074 0.005 2 613 595 60 LYS HD2 H 0.920 0.006 2 614 595 60 LYS HD3 H 0.787 0.009 2 615 595 60 LYS HE2 H 1.623 0.007 2 616 595 60 LYS HE3 H 1.171 0.004 2 617 595 60 LYS C C 178.057 0.000 1 618 595 60 LYS CA C 57.147 0.037 1 619 595 60 LYS CB C 30.777 0.052 1 620 595 60 LYS CG C 23.221 0.053 1 621 595 60 LYS CD C 26.938 0.060 1 622 595 60 LYS CE C 40.116 0.189 1 623 595 60 LYS N N 119.034 0.065 1 624 596 61 ARG H H 8.167 0.006 1 625 596 61 ARG HA H 3.648 0.012 1 626 596 61 ARG HB2 H 1.990 0.011 2 627 596 61 ARG HB3 H 1.820 0.011 2 628 596 61 ARG HG2 H 1.369 0.006 2 629 596 61 ARG HG3 H 1.195 0.007 2 630 596 61 ARG HD2 H 2.923 0.013 2 631 596 61 ARG HD3 H 2.824 0.021 2 632 596 61 ARG HE H 7.474 0.005 1 633 596 61 ARG C C 177.921 0.000 1 634 596 61 ARG CA C 60.178 0.082 1 635 596 61 ARG CB C 29.805 0.195 1 636 596 61 ARG CG C 27.632 0.079 1 637 596 61 ARG CD C 42.878 0.161 1 638 596 61 ARG N N 120.071 0.023 1 639 597 62 LYS H H 7.948 0.004 1 640 597 62 LYS HA H 3.886 0.017 1 641 597 62 LYS HB2 H 1.790 0.011 2 642 597 62 LYS HG2 H 1.321 0.004 2 643 597 62 LYS HD2 H 1.551 0.015 2 644 597 62 LYS HE2 H 2.815 0.006 2 645 597 62 LYS C C 178.963 0.000 1 646 597 62 LYS CA C 59.237 0.102 1 647 597 62 LYS CB C 31.899 0.184 1 648 597 62 LYS CG C 25.237 0.030 1 649 597 62 LYS CD C 29.074 0.146 1 650 597 62 LYS CE C 42.034 0.042 1 651 597 62 LYS N N 118.731 0.065 1 652 598 63 GLU H H 7.794 0.005 1 653 598 63 GLU HA H 3.876 0.013 1 654 598 63 GLU HB2 H 2.018 0.008 2 655 598 63 GLU HB3 H 1.810 0.007 2 656 598 63 GLU HG2 H 2.283 0.009 2 657 598 63 GLU HG3 H 1.906 0.006 2 658 598 63 GLU C C 179.408 0.000 1 659 598 63 GLU CA C 59.385 0.107 1 660 598 63 GLU CB C 30.403 0.129 1 661 598 63 GLU CG C 36.367 0.055 1 662 598 63 GLU N N 118.881 0.069 1 663 599 64 LEU H H 7.800 0.007 1 664 599 64 LEU HA H 4.070 0.009 1 665 599 64 LEU HB2 H 2.180 0.008 2 666 599 64 LEU HB3 H 1.489 0.010 2 667 599 64 LEU HG H 0.880 0.009 1 668 599 64 LEU HD1 H 1.708 0.012 2 669 599 64 LEU HD2 H 0.894 0.006 2 670 599 64 LEU C C 178.814 0.000 1 671 599 64 LEU CA C 57.996 0.150 1 672 599 64 LEU CB C 42.020 0.095 1 673 599 64 LEU CG C 26.618 0.071 1 674 599 64 LEU CD1 C 27.396 0.082 2 675 599 64 LEU CD2 C 25.085 0.115 2 676 599 64 LEU N N 119.904 0.018 1 677 600 65 GLU H H 8.948 0.007 1 678 600 65 GLU HA H 4.166 0.012 1 679 600 65 GLU HB2 H 2.090 0.011 2 680 600 65 GLU HG2 H 2.236 0.009 2 681 600 65 GLU C C 178.550 0.000 1 682 600 65 GLU CA C 59.731 0.076 1 683 600 65 GLU CB C 30.269 0.146 1 684 600 65 GLU CG C 36.717 0.124 1 685 600 65 GLU N N 122.446 0.040 1 686 601 66 GLN H H 8.109 0.006 1 687 601 66 GLN HA H 3.951 0.011 1 688 601 66 GLN HB2 H 2.135 0.005 2 689 601 66 GLN HB3 H 2.058 0.006 2 690 601 66 GLN HG2 H 2.486 0.007 2 691 601 66 GLN HG3 H 2.368 0.012 2 692 601 66 GLN HE21 H 7.419 0.006 2 693 601 66 GLN HE22 H 6.800 0.005 2 694 601 66 GLN C C 178.277 0.000 1 695 601 66 GLN CA C 58.526 0.149 1 696 601 66 GLN CB C 28.622 0.185 1 697 601 66 GLN CG C 34.571 0.096 1 698 601 66 GLN N N 116.068 0.016 1 699 601 66 GLN NE2 N 111.747 0.007 1 700 602 67 VAL H H 7.171 0.006 1 701 602 67 VAL HA H 3.805 0.009 1 702 602 67 VAL HB H 2.142 0.006 1 703 602 67 VAL HG1 H 1.050 0.010 2 704 602 67 VAL HG2 H 0.843 0.009 2 705 602 67 VAL C C 177.423 0.000 1 706 602 67 VAL CA C 65.105 0.063 1 707 602 67 VAL CB C 33.177 0.097 1 708 602 67 VAL CG1 C 23.083 0.100 2 709 602 67 VAL CG2 C 21.439 0.136 2 710 602 67 VAL N N 116.121 0.021 1 711 603 68 CYS H H 8.138 0.006 1 712 603 68 CYS HA H 3.998 0.008 1 713 603 68 CYS HB2 H 3.049 0.009 2 714 603 68 CYS HB3 H 2.701 0.008 2 715 603 68 CYS C C 176.503 0.000 1 716 603 68 CYS CA C 63.325 0.097 1 717 603 68 CYS CB C 28.665 0.085 1 718 603 68 CYS N N 114.504 0.019 1 719 604 69 ASN H H 9.045 0.005 1 720 604 69 ASN HA H 4.574 0.010 1 721 604 69 ASN HB2 H 2.947 0.012 2 722 604 69 ASN HB3 H 2.736 0.005 2 723 604 69 ASN HD21 H 7.650 0.005 2 724 604 69 ASN HD22 H 6.993 0.006 2 725 604 69 ASN CA C 57.815 0.078 1 726 604 69 ASN CB C 35.815 0.081 1 727 604 69 ASN N N 119.915 0.018 1 728 604 69 ASN ND2 N 111.676 0.033 1 729 605 70 PRO HA H 4.271 0.007 1 730 605 70 PRO HB2 H 2.291 0.007 2 731 605 70 PRO HB3 H 1.699 0.006 2 732 605 70 PRO HG2 H 2.003 0.012 2 733 605 70 PRO HG3 H 1.907 0.009 2 734 605 70 PRO HD2 H 3.522 0.007 2 735 605 70 PRO HD3 H 3.427 0.011 2 736 605 70 PRO C C 177.471 0.000 1 737 605 70 PRO CA C 65.670 0.091 1 738 605 70 PRO CB C 31.588 0.066 1 739 605 70 PRO CG C 28.558 0.101 1 740 605 70 PRO CD C 51.233 0.054 1 741 606 71 ILE H H 6.851 0.007 1 742 606 71 ILE HA H 3.818 0.009 1 743 606 71 ILE HB H 1.686 0.009 1 744 606 71 ILE HG12 H 1.572 0.007 2 745 606 71 ILE HG13 H 0.951 0.009 2 746 606 71 ILE HG2 H 0.796 0.008 1 747 606 71 ILE HD1 H 0.859 0.009 1 748 606 71 ILE C C 177.032 0.000 1 749 606 71 ILE CA C 63.318 0.106 1 750 606 71 ILE CB C 39.624 0.126 1 751 606 71 ILE CG1 C 29.509 0.056 1 752 606 71 ILE CG2 C 18.089 0.112 1 753 606 71 ILE CD1 C 14.081 0.087 1 754 606 71 ILE N N 115.752 0.017 1 755 607 72 ILE H H 8.032 0.006 1 756 607 72 ILE HA H 4.006 0.008 1 757 607 72 ILE HB H 1.882 0.007 1 758 607 72 ILE HG12 H 1.406 0.009 2 759 607 72 ILE HG13 H 1.233 0.008 2 760 607 72 ILE HG2 H 0.793 0.005 1 761 607 72 ILE HD1 H 0.741 0.012 1 762 607 72 ILE C C 177.236 0.000 1 763 607 72 ILE CA C 61.726 0.083 1 764 607 72 ILE CB C 38.302 0.089 1 765 607 72 ILE CG1 C 27.926 0.081 1 766 607 72 ILE CG2 C 18.075 0.048 1 767 607 72 ILE CD1 C 12.970 0.057 1 768 607 72 ILE N N 116.042 0.031 1 769 608 73 SER H H 8.001 0.005 1 770 608 73 SER HA H 4.277 0.006 1 771 608 73 SER HB2 H 3.824 0.011 2 772 608 73 SER C C 175.111 0.000 1 773 608 73 SER CA C 60.134 0.118 1 774 608 73 SER CB C 63.480 0.096 1 775 608 73 SER N N 115.855 0.024 1 776 609 74 GLY H H 7.924 0.004 1 777 609 74 GLY HA2 H 3.982 0.006 2 778 609 74 GLY HA3 H 3.784 0.011 2 779 609 74 GLY C C 173.508 0.000 1 780 609 74 GLY CA C 45.315 0.148 1 781 609 74 GLY N N 109.991 0.017 1 782 610 75 LEU H H 7.353 0.006 1 783 610 75 LEU HA H 4.087 0.009 1 784 610 75 LEU HB2 H 1.600 0.007 2 785 610 75 LEU HB3 H 1.456 0.008 2 786 610 75 LEU HG H 1.610 0.006 1 787 610 75 LEU HD1 H 0.828 0.011 2 788 610 75 LEU HD2 H 0.764 0.011 2 789 610 75 LEU CA C 56.615 0.050 1 790 610 75 LEU CB C 43.142 0.089 1 791 610 75 LEU CG C 27.237 0.020 1 792 610 75 LEU CD1 C 26.188 0.049 2 793 610 75 LEU CD2 C 23.327 0.075 2 794 610 75 LEU N N 126.041 0.019 1 stop_ save_