data_15504 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural characterization of the type III pilotin-secretin interaction in Shigella flexneri by NMR spectroscopy ; _BMRB_accession_number 15504 _BMRB_flat_file_name bmr15504.str _Entry_type original _Submission_date 2007-10-02 _Accession_date 2007-10-02 _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 Okon Mark S. . 2 Lario Paula I. . 3 Creagh Louise . . 4 Jung Young 'M. T.' . 5 Maurelli Anthony T. . 6 Strynadka Natalie C.J. . 7 McIntosh Lawrence P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 781 "13C chemical shifts" 508 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-05 update BMRB 'Modify residue code of 18 of peptide in data table' 2008-10-31 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15503 MxiM stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural characterization of the type-III pilot-secretin complex from Shigella flexneri ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18940609 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Okon Mark . . 2 Moraea Trevor F. . 3 Lario Paula I. . 4 Creagh Louise . . 5 Haynes Charles A. . 6 Strynadka Natalie C.J. . 7 McIntosh Lawrence P. . stop_ _Journal_abbreviation Structure _Journal_volume 16 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1544 _Page_last 1554 _Year 2008 _Details . loop_ _Keyword 'Membrane proteins' NMR 'Pilot protein' 'Protein structure' 'Proten-protein interaction' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MxiM - MxiD complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MxiM(28-142) $MxiM(28-142) MxiD(553-570) $MxiD(553-570) stop_ _System_molecular_weight 14670 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MxiM(28-142) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MxiM(28-142) _Molecular_mass 12650 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Pilot protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; SSSNSEKEWHIVPVSKDYFS IPNDLLWSFNTTNKSINVYS KCISGKAVYSFNAGKFMGNF NVKEVDGCFMDAQKIAIDKL FSMLKDGVVLKGNKINDTIL IEKDGEVKLKLIRGI ; loop_ _Residue_seq_code _Residue_label 1 SER 2 SER 3 SER 4 ASN 5 SER 6 GLU 7 LYS 8 GLU 9 TRP 10 HIS 11 ILE 12 VAL 13 PRO 14 VAL 15 SER 16 LYS 17 ASP 18 TYR 19 PHE 20 SER 21 ILE 22 PRO 23 ASN 24 ASP 25 LEU 26 LEU 27 TRP 28 SER 29 PHE 30 ASN 31 THR 32 THR 33 ASN 34 LYS 35 SER 36 ILE 37 ASN 38 VAL 39 TYR 40 SER 41 LYS 42 CYS 43 ILE 44 SER 45 GLY 46 LYS 47 ALA 48 VAL 49 TYR 50 SER 51 PHE 52 ASN 53 ALA 54 GLY 55 LYS 56 PHE 57 MET 58 GLY 59 ASN 60 PHE 61 ASN 62 VAL 63 LYS 64 GLU 65 VAL 66 ASP 67 GLY 68 CYS 69 PHE 70 MET 71 ASP 72 ALA 73 GLN 74 LYS 75 ILE 76 ALA 77 ILE 78 ASP 79 LYS 80 LEU 81 PHE 82 SER 83 MET 84 LEU 85 LYS 86 ASP 87 GLY 88 VAL 89 VAL 90 LEU 91 LYS 92 GLY 93 ASN 94 LYS 95 ILE 96 ASN 97 ASP 98 THR 99 ILE 100 LEU 101 ILE 102 GLU 103 LYS 104 ASP 105 GLY 106 GLU 107 VAL 108 LYS 109 LEU 110 LYS 111 LEU 112 ILE 113 ARG 114 GLY 115 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 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 15503 MxiM(28-142) 100.00 115 100.00 100.00 2.98e-75 PDB 1Y9L "The X-Ray Structure Of An Secretion System Protein" 100.00 115 100.00 100.00 2.98e-75 PDB 1Y9T "Crystal Structure Of A Type Iii Secretion System Protein Complexed With The Lipid, 1-Monohexanoyl-2-Hydroxy-Sn-Glycero-3-Phosph" 100.00 115 100.00 100.00 2.98e-75 PDB 2JW1 "Structural Characterization Of The Type Iii Pilotin- Secretin Interaction In Shigella Flexneri By Nmr Spectroscopy" 100.00 115 100.00 100.00 2.98e-75 DBJ BAA09152 "ORF12 [Shigella sonnei]" 100.00 142 100.00 100.00 2.45e-75 EMBL CAC05818 "MxiM, lipoprotein, component of the Mxi-Spa secretion machinery [Shigella flexneri 5a str. M90T]" 100.00 142 100.00 100.00 2.45e-75 EMBL CEP57531 "lipoprotein MxiM [Shigella flexneri 2a]" 100.00 142 100.00 100.00 2.45e-75 EMBL CSE38496 "lipoprotein MxiM [Shigella sonnei]" 100.00 142 100.00 100.00 2.45e-75 EMBL CSE96731 "lipoprotein MxiM [Shigella sonnei]" 51.30 59 100.00 100.00 5.99e-31 EMBL CSF42817 "lipoprotein MxiM [Shigella sonnei]" 100.00 142 100.00 100.00 2.45e-75 GB AAA26534 "lipoprotein [Shigella flexneri 2a]" 100.00 142 100.00 100.00 2.45e-75 GB AAK18462 "putative lipoprotein [Shigella flexneri 5a str. M90T]" 100.00 151 100.00 100.00 1.43e-75 GB AAL72325 "MxiM, lipoprotein, component of the Mxi-Spa secretion machinery [Shigella flexneri 2a str. 301]" 100.00 142 100.00 100.00 2.45e-75 GB AAP79006 "MxiM [Shigella flexneri]" 100.00 142 100.00 100.00 2.45e-75 GB AAZ91125 "MxiM [Shigella sonnei Ss046]" 100.00 142 100.00 100.00 2.45e-75 REF NP_085306 "putative lipoprotein [Shigella flexneri 5a str. M90T]" 100.00 151 100.00 100.00 1.43e-75 REF NP_858276 "Mxi-Spa secretion machinery protein MxiM [Shigella flexneri 2a str. 301]" 100.00 142 100.00 100.00 2.45e-75 REF WP_001346200 "MULTISPECIES: lipoprotein MxiM [Enterobacteriaceae]" 100.00 142 100.00 100.00 2.45e-75 REF WP_010921672 "hypothetical protein [Shigella flexneri]" 100.00 151 100.00 100.00 1.43e-75 REF WP_039064510 "lipoprotein MxiM [Shigella boydii]" 100.00 142 100.00 100.00 2.18e-75 SP P0A1X2 "RecName: Full=Lipoprotein MxiM; Flags: Precursor" 100.00 142 100.00 100.00 2.45e-75 SP P0A1X3 "RecName: Full=Lipoprotein MxiM; Flags: Precursor" 100.00 142 100.00 100.00 2.45e-75 stop_ save_ save_MxiD(553-570) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MxiD(553-570) _Molecular_mass 2020 _Mol_thiol_state 'not present' loop_ _Biological_function Secretin stop_ _Details . _Residue_count 19 _Mol_residue_sequence SETTLLEDEKSLVSYLNYX loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 553 SER 2 554 GLU 3 555 THR 4 556 THR 5 557 LEU 6 558 LEU 7 559 GLU 8 560 ASP 9 561 GLU 10 562 LYS 11 563 SER 12 564 LEU 13 565 VAL 14 566 SER 15 567 TYR 16 568 LEU 17 569 ASN 18 570 TYR 19 570 ACE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 15497 MxiD(525-570) 94.44 50 100.00 100.00 5.66e-01 BMRB 7407 MxiD(525-570) 94.44 50 100.00 100.00 5.66e-01 PDB 2JW1 "Structural Characterization Of The Type Iii Pilotin- Secretin Interaction In Shigella Flexneri By Nmr Spectroscopy" 94.44 19 100.00 100.00 8.37e-01 DBJ BAA09154 "ORF14 [Shigella sonnei]" 94.44 566 100.00 100.00 2.62e+00 EMBL CAA47644 "MXID [Shigella flexneri]" 94.44 566 100.00 100.00 2.60e+00 EMBL CAC05820 "MxiD, outermembrane protein of the secretin family, component of the Mxi-Spa secretion machinery [Shigella flexneri 5a str. M90" 94.44 566 100.00 100.00 2.60e+00 GB AAK18464 "Type III secretion protein [Shigella flexneri 5a str. M90T]" 94.44 566 100.00 100.00 2.60e+00 GB AAL72331 "MxiD, outermembrane protein of the secretin family, component of the Mxi-Spa secretion machinery [Shigella flexneri 2a str. 301" 94.44 566 100.00 100.00 2.60e+00 GB AAP79008 "MxiD [Shigella flexneri]" 94.44 566 100.00 100.00 2.55e+00 GB AAZ91127 "MxiD [Shigella sonnei Ss046]" 94.44 566 100.00 100.00 2.60e+00 GB ABB64696 "MxiD [Shigella dysenteriae Sd197]" 94.44 566 100.00 100.00 2.67e+00 REF NP_085308 "Type III secretion protein [Shigella flexneri 5a str. M90T]" 94.44 566 100.00 100.00 2.60e+00 REF NP_858278 "outermembrane protein MxiD [Shigella flexneri 2a str. 301]" 94.44 566 100.00 100.00 2.60e+00 REF WP_000714355 "membrane protein [Shigella flexneri]" 94.44 566 100.00 100.00 2.60e+00 REF WP_000714356 "membrane protein [Shigella flexneri]" 94.44 566 100.00 100.00 2.62e+00 REF WP_000714357 "membrane protein [Shigella flexneri]" 94.44 566 100.00 100.00 2.60e+00 SP Q04641 "RecName: Full=Outer membrane protein MxiD; Flags: Precursor [Shigella flexneri]" 94.44 566 100.00 100.00 2.60e+00 SP Q55293 "RecName: Full=Outer membrane protein MxiD; Flags: Precursor [Shigella sonnei]" 94.44 566 100.00 100.00 2.62e+00 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'ACETYL GROUP' _BMRB_code . _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 14 14:09:16 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MxiM(28-142) 'Shigella flexneri' 623 Bacteria . Shigella flexneri $MxiD(553-570) 'Shigella flexneri' 623 Bacteria . Shigella flexneri 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 $MxiM(28-142) 'recombinant technology' . . . . pET28a $MxiD(553-570) 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM HEPES and 0.5 mM of dodecylmaltoside were present in solution.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MxiM(28-142) '0.3 - 0.5' mM '[U-95% 13C; U-95% 15N]' $MxiD(553-570) '0.5 - 0.7' mM 'natural abundance' HEPES 20 mM 'natural abundance' dodecylmaltosid 0.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version nmrview5.0.4.linux loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 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_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_13C/15N_F1,F2-filtered_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name 13C/15N_F1,F2-filtered_NOESY _Sample_label $sample_1 save_ save_13C/15N_F1,F2-filtered_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 13C/15N_F1,F2-filtered_TOCSY _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' 20 . mM pH 6.5 0.1 pH pressure 1 . atm temperature 288 0.5 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $NMRView stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HCCH-TOCSY' 13C/15N_F1,F2-filtered_NOESY 13C/15N_F1,F2-filtered_TOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MxiM(28-142) _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 29 2 SER HA H 4.54 0.02 1 2 29 2 SER HB2 H 3.89 0.02 2 3 29 2 SER HB3 H 3.89 0.02 2 4 29 2 SER C C 174.37 0.2 1 5 29 2 SER CA C 58.38 0.2 1 6 29 2 SER CB C 63.67 0.2 1 7 30 3 SER H H 8.53 0.02 1 8 30 3 SER HA H 4.48 0.02 1 9 30 3 SER HB2 H 3.90 0.02 2 10 30 3 SER HB3 H 3.84 0.02 2 11 30 3 SER C C 174.61 0.2 1 12 30 3 SER CA C 58.38 0.2 1 13 30 3 SER CB C 63.69 0.2 1 14 30 3 SER N N 117.76 0.2 1 15 31 4 ASN H H 8.60 0.02 1 16 31 4 ASN HA H 4.71 0.02 1 17 31 4 ASN HB2 H 2.84 0.02 2 18 31 4 ASN HB3 H 2.84 0.02 2 19 31 4 ASN HD21 H 7.67 0.02 1 20 31 4 ASN HD22 H 6.96 0.02 1 21 31 4 ASN C C 175.84 0.2 1 22 31 4 ASN CA C 53.88 0.2 1 23 31 4 ASN CB C 38.52 0.2 1 24 31 4 ASN N N 120.91 0.2 1 25 31 4 ASN ND2 N 113.35 0.2 1 26 32 5 SER H H 8.36 0.02 1 27 32 5 SER HA H 4.42 0.02 1 28 32 5 SER HB2 H 3.96 0.02 2 29 32 5 SER HB3 H 3.89 0.02 2 30 32 5 SER C C 174.70 0.2 1 31 32 5 SER CA C 59.31 0.2 1 32 32 5 SER CB C 63.41 0.2 1 33 32 5 SER N N 115.92 0.2 1 34 33 6 GLU H H 8.37 0.02 1 35 33 6 GLU HA H 4.53 0.02 1 36 33 6 GLU HB2 H 2.21 0.02 2 37 33 6 GLU HB3 H 2.02 0.02 2 38 33 6 GLU HG2 H 2.36 0.02 2 39 33 6 GLU HG3 H 2.36 0.02 2 40 33 6 GLU C C 176.39 0.2 1 41 33 6 GLU CA C 56.51 0.2 1 42 33 6 GLU CB C 29.85 0.2 1 43 33 6 GLU CG C 36.56 0.2 1 44 33 6 GLU N N 121.67 0.2 1 45 34 7 LYS H H 8.12 0.02 1 46 34 7 LYS HA H 4.37 0.02 1 47 34 7 LYS HB2 H 1.88 0.02 2 48 34 7 LYS HB3 H 1.83 0.02 2 49 34 7 LYS HD2 H 1.59 0.02 2 50 34 7 LYS HD3 H 1.59 0.02 2 51 34 7 LYS HE2 H 2.86 0.02 2 52 34 7 LYS HE3 H 2.86 0.02 2 53 34 7 LYS HG2 H 1.46 0.02 2 54 34 7 LYS HG3 H 1.31 0.02 2 55 34 7 LYS C C 176.06 0.2 1 56 34 7 LYS CA C 56.14 0.2 1 57 34 7 LYS CB C 33.20 0.2 1 58 34 7 LYS CD C 29.01 0.2 1 59 34 7 LYS CE C 42.15 0.2 1 60 34 7 LYS CG C 25.09 0.2 1 61 34 7 LYS N N 121.02 0.2 1 62 35 8 GLU H H 8.55 0.02 1 63 35 8 GLU HA H 4.83 0.02 1 64 35 8 GLU HB2 H 2.03 0.02 2 65 35 8 GLU HB3 H 2.03 0.02 2 66 35 8 GLU HG2 H 2.36 0.02 2 67 35 8 GLU HG3 H 2.25 0.02 2 68 35 8 GLU C C 175.05 0.2 1 69 35 8 GLU CA C 56.39 0.2 1 70 35 8 GLU CB C 31.34 0.2 1 71 35 8 GLU CG C 36.47 0.2 1 72 35 8 GLU N N 122.45 0.2 1 73 36 9 TRP H H 9.68 0.02 1 74 36 9 TRP HA H 4.86 0.02 1 75 36 9 TRP HB2 H 3.17 0.02 2 76 36 9 TRP HB3 H 3.02 0.02 2 77 36 9 TRP HD1 H 7.82 0.02 1 78 36 9 TRP HE1 H 10.09 0.02 1 79 36 9 TRP HZ2 H 7.45 0.02 1 80 36 9 TRP C C 175.39 0.2 1 81 36 9 TRP CA C 55.89 0.2 1 82 36 9 TRP CB C 30.81 0.2 1 83 36 9 TRP CD1 C 127.74 0.2 1 84 36 9 TRP CZ2 C 114.01 0.2 1 85 36 9 TRP N N 122.80 0.2 1 86 36 9 TRP NE1 N 128.87 0.2 1 87 37 10 HIS H H 9.69 0.02 1 88 37 10 HIS HA H 4.99 0.02 1 89 37 10 HIS HB2 H 3.25 0.02 2 90 37 10 HIS HB3 H 3.13 0.02 2 91 37 10 HIS HD2 H 7.24 0.02 1 92 37 10 HIS HE1 H 8.57 0.02 1 93 37 10 HIS C C 174.84 0.2 1 94 37 10 HIS CA C 54.72 0.2 1 95 37 10 HIS CB C 29.84 0.2 1 96 37 10 HIS CD2 C 119.83 0.2 1 97 37 10 HIS CE1 C 136.13 0.2 1 98 37 10 HIS N N 120.40 0.2 1 99 38 11 ILE H H 7.74 0.02 1 100 38 11 ILE HA H 4.36 0.02 1 101 38 11 ILE HB H 1.80 0.02 1 102 38 11 ILE HD1 H 0.82 0.02 1 103 38 11 ILE HG12 H 1.57 0.02 2 104 38 11 ILE HG13 H 0.69 0.02 2 105 38 11 ILE HG2 H 0.54 0.02 1 106 38 11 ILE C C 175.03 0.2 1 107 38 11 ILE CA C 62.11 0.2 1 108 38 11 ILE CB C 37.59 0.2 1 109 38 11 ILE CD1 C 14.27 0.2 1 110 38 11 ILE CG1 C 26.68 0.2 1 111 38 11 ILE CG2 C 17.82 0.2 1 112 38 11 ILE N N 121.70 0.2 1 113 39 12 VAL H H 9.37 0.02 1 114 39 12 VAL HA H 4.69 0.02 1 115 39 12 VAL HB H 1.88 0.02 1 116 39 12 VAL HG1 H 0.92 0.02 2 117 39 12 VAL HG2 H 0.84 0.02 2 118 39 12 VAL CA C 58.50 0.2 1 119 39 12 VAL CB C 34.97 0.2 1 120 39 12 VAL CG1 C 19.96 0.2 2 121 39 12 VAL CG2 C 20.71 0.2 2 122 39 12 VAL N N 130.31 0.2 1 123 40 13 PRO HA H 4.47 0.02 1 124 40 13 PRO HB2 H 2.16 0.02 2 125 40 13 PRO HB3 H 1.77 0.02 2 126 40 13 PRO HD2 H 3.96 0.02 2 127 40 13 PRO HD3 H 3.54 0.02 2 128 40 13 PRO HG2 H 2.17 0.02 2 129 40 13 PRO HG3 H 2.17 0.02 2 130 40 13 PRO C C 175.07 0.2 1 131 40 13 PRO CA C 63.13 0.2 1 132 40 13 PRO CB C 33.58 0.2 1 133 40 13 PRO CD C 50.50 0.2 1 134 40 13 PRO CG C 27.01 0.2 1 135 41 14 VAL H H 7.97 0.02 1 136 41 14 VAL HA H 4.17 0.02 1 137 41 14 VAL HB H 1.41 0.02 1 138 41 14 VAL HG1 H 0.85 0.02 2 139 41 14 VAL HG2 H 0.69 0.02 2 140 41 14 VAL C C 175.36 0.2 1 141 41 14 VAL CA C 63.60 0.2 1 142 41 14 VAL CB C 34.05 0.2 1 143 41 14 VAL CG1 C 20.90 0.2 2 144 41 14 VAL CG2 C 20.90 0.2 2 145 41 14 VAL N N 119.00 0.2 1 146 42 15 SER H H 8.04 0.02 1 147 42 15 SER HA H 4.53 0.02 1 148 42 15 SER HB2 H 4.29 0.02 2 149 42 15 SER HB3 H 3.98 0.02 2 150 42 15 SER C C 176.24 0.2 1 151 42 15 SER CA C 57.62 0.2 1 152 42 15 SER CB C 64.25 0.2 1 153 42 15 SER N N 113.90 0.2 1 154 43 16 LYS H H 8.69 0.02 1 155 43 16 LYS HA H 2.83 0.02 1 156 43 16 LYS HB2 H 1.60 0.02 2 157 43 16 LYS HB3 H 1.60 0.02 2 158 43 16 LYS HD2 H 1.53 0.02 2 159 43 16 LYS HD3 H 1.53 0.02 2 160 43 16 LYS HE2 H 2.89 0.02 2 161 43 16 LYS HE3 H 2.89 0.02 2 162 43 16 LYS HG2 H 1.26 0.02 2 163 43 16 LYS HG3 H 1.26 0.02 2 164 43 16 LYS C C 177.79 0.2 1 165 43 16 LYS CA C 58.10 0.2 1 166 43 16 LYS CB C 31.84 0.2 1 167 43 16 LYS CD C 29.10 0.2 1 168 43 16 LYS CE C 41.78 0.2 1 169 43 16 LYS CG C 24.07 0.2 1 170 43 16 LYS N N 124.94 0.2 1 171 44 17 ASP H H 8.59 0.02 1 172 44 17 ASP HA H 4.10 0.02 1 173 44 17 ASP HB2 H 2.13 0.02 2 174 44 17 ASP HB3 H 2.09 0.02 2 175 44 17 ASP C C 176.67 0.2 1 176 44 17 ASP CA C 55.58 0.2 1 177 44 17 ASP CB C 39.30 0.2 1 178 44 17 ASP N N 118.14 0.2 1 179 45 18 TYR H H 7.87 0.02 1 180 45 18 TYR HA H 4.55 0.02 1 181 45 18 TYR HB2 H 3.46 0.02 2 182 45 18 TYR HB3 H 2.49 0.02 2 183 45 18 TYR HD1 H 6.88 0.02 3 184 45 18 TYR HD2 H 6.88 0.02 3 185 45 18 TYR HE1 H 6.65 0.02 3 186 45 18 TYR HE2 H 6.65 0.02 3 187 45 18 TYR C C 174.86 0.2 1 188 45 18 TYR CA C 58.51 0.2 1 189 45 18 TYR CB C 39.47 0.2 1 190 45 18 TYR CD1 C 132.22 0.2 3 191 45 18 TYR CD2 C 132.22 0.2 3 192 45 18 TYR CE1 C 117.79 0.2 3 193 45 18 TYR CE2 C 117.79 0.2 3 194 45 18 TYR N N 115.26 0.2 1 195 46 19 PHE H H 7.43 0.02 1 196 46 19 PHE HA H 4.36 0.02 1 197 46 19 PHE HB2 H 3.30 0.02 2 198 46 19 PHE HB3 H 3.22 0.02 2 199 46 19 PHE HD1 H 7.15 0.02 3 200 46 19 PHE HD2 H 7.15 0.02 3 201 46 19 PHE HE1 H 7.22 0.02 3 202 46 19 PHE HE2 H 7.22 0.02 3 203 46 19 PHE C C 176.95 0.2 1 204 46 19 PHE CA C 59.34 0.2 1 205 46 19 PHE CB C 37.87 0.2 1 206 46 19 PHE CD1 C 130.23 0.2 3 207 46 19 PHE CD2 C 130.23 0.2 3 208 46 19 PHE CE1 C 131.47 0.2 3 209 46 19 PHE CE2 C 131.47 0.2 3 210 46 19 PHE N N 120.02 0.2 1 211 47 20 SER H H 8.62 0.02 1 212 47 20 SER HA H 4.43 0.02 1 213 47 20 SER HB2 H 3.80 0.02 2 214 47 20 SER HB3 H 3.59 0.02 2 215 47 20 SER C C 173.98 0.2 1 216 47 20 SER CA C 58.66 0.2 1 217 47 20 SER CB C 62.85 0.2 1 218 47 20 SER N N 111.50 0.2 1 219 48 21 ILE H H 7.66 0.02 1 220 48 21 ILE HA H 4.11 0.02 1 221 48 21 ILE HB H 1.95 0.02 1 222 48 21 ILE HD1 H 0.68 0.02 1 223 48 21 ILE HG12 H 1.61 0.02 2 224 48 21 ILE HG13 H 1.45 0.02 2 225 48 21 ILE HG2 H 0.97 0.02 1 226 48 21 ILE CA C 59.78 0.2 1 227 48 21 ILE CB C 38.33 0.2 1 228 48 21 ILE CD1 C 14.00 0.2 1 229 48 21 ILE CG1 C 26.90 0.2 1 230 48 21 ILE CG2 C 17.73 0.2 1 231 48 21 ILE N N 119.38 0.2 1 232 49 22 PRO HA H 4.50 0.02 1 233 49 22 PRO HB2 H 2.64 0.02 2 234 49 22 PRO HB3 H 2.10 0.02 2 235 49 22 PRO HD2 H 3.57 0.02 2 236 49 22 PRO HD3 H 3.38 0.02 2 237 49 22 PRO HG2 H 2.10 0.02 2 238 49 22 PRO HG3 H 1.94 0.02 2 239 49 22 PRO C C 176.11 0.2 1 240 49 22 PRO CA C 62.88 0.2 1 241 49 22 PRO CB C 32.57 0.2 1 242 49 22 PRO CD C 50.10 0.2 1 243 49 22 PRO CG C 28.65 0.2 1 244 50 23 ASN H H 8.63 0.02 1 245 50 23 ASN HA H 4.80 0.02 1 246 50 23 ASN HB2 H 3.17 0.02 2 247 50 23 ASN HB3 H 2.90 0.02 2 248 50 23 ASN HD21 H 7.62 0.02 1 249 50 23 ASN HD22 H 6.87 0.02 1 250 50 23 ASN C C 176.58 0.2 1 251 50 23 ASN CA C 53.61 0.2 1 252 50 23 ASN CB C 38.49 0.2 1 253 50 23 ASN N N 117.59 0.2 1 254 50 23 ASN ND2 N 111.23 0.2 1 255 51 24 ASP H H 8.58 0.02 1 256 51 24 ASP HA H 4.76 0.02 1 257 51 24 ASP HB2 H 3.09 0.02 2 258 51 24 ASP HB3 H 2.48 0.02 2 259 51 24 ASP C C 175.09 0.2 1 260 51 24 ASP CA C 52.50 0.2 1 261 51 24 ASP CB C 39.84 0.2 1 262 51 24 ASP N N 120.49 0.2 1 263 52 25 LEU H H 8.40 0.02 1 264 52 25 LEU HA H 4.39 0.02 1 265 52 25 LEU HB2 H 1.95 0.02 2 266 52 25 LEU HB3 H 1.24 0.02 2 267 52 25 LEU HD1 H 0.74 0.02 2 268 52 25 LEU HD2 H 0.71 0.02 2 269 52 25 LEU HG H 1.64 0.02 1 270 52 25 LEU C C 176.34 0.2 1 271 52 25 LEU CA C 55.46 0.2 1 272 52 25 LEU CB C 43.27 0.2 1 273 52 25 LEU CD1 C 25.93 0.2 2 274 52 25 LEU CD2 C 24.25 0.2 2 275 52 25 LEU CG C 26.68 0.2 1 276 52 25 LEU N N 119.53 0.2 1 277 53 26 LEU H H 8.84 0.02 1 278 53 26 LEU HA H 5.14 0.02 1 279 53 26 LEU HB2 H 1.09 0.02 2 280 53 26 LEU HB3 H 0.99 0.02 2 281 53 26 LEU HD1 H 0.78 0.02 2 282 53 26 LEU HD2 H 0.46 0.02 2 283 53 26 LEU HG H 1.50 0.02 1 284 53 26 LEU C C 174.62 0.2 1 285 53 26 LEU CA C 52.84 0.2 1 286 53 26 LEU CB C 44.07 0.2 1 287 53 26 LEU CD1 C 25.46 0.2 2 288 53 26 LEU CD2 C 22.85 0.2 2 289 53 26 LEU CG C 26.68 0.2 1 290 53 26 LEU N N 126.61 0.2 1 291 54 27 TRP H H 9.23 0.02 1 292 54 27 TRP HA H 5.57 0.02 1 293 54 27 TRP HB2 H 2.94 0.02 2 294 54 27 TRP HB3 H 2.83 0.02 2 295 54 27 TRP HD1 H 6.11 0.02 1 296 54 27 TRP HE1 H 5.53 0.02 1 297 54 27 TRP HE3 H 7.10 0.02 1 298 54 27 TRP HH2 H 6.78 0.02 1 299 54 27 TRP HZ2 H 6.59 0.02 1 300 54 27 TRP HZ3 H 6.52 0.02 1 301 54 27 TRP C C 175.74 0.2 1 302 54 27 TRP CA C 54.51 0.2 1 303 54 27 TRP CB C 31.71 0.2 1 304 54 27 TRP CD1 C 124.96 0.2 1 305 54 27 TRP CE3 C 120.35 0.2 1 306 54 27 TRP CH2 C 122.31 0.2 1 307 54 27 TRP CZ2 C 112.43 0.2 1 308 54 27 TRP CZ3 C 119.29 0.2 1 309 54 27 TRP N N 122.65 0.2 1 310 54 27 TRP NE1 N 125.09 0.2 1 311 55 28 SER H H 9.24 0.02 1 312 55 28 SER HA H 5.49 0.02 1 313 55 28 SER HB2 H 4.16 0.02 2 314 55 28 SER HB3 H 4.09 0.02 2 315 55 28 SER C C 173.44 0.2 1 316 55 28 SER CA C 56.99 0.2 1 317 55 28 SER CB C 66.15 0.2 1 318 55 28 SER N N 121.97 0.2 1 319 56 29 PHE H H 9.59 0.02 1 320 56 29 PHE HA H 5.15 0.02 1 321 56 29 PHE HB2 H 3.32 0.02 2 322 56 29 PHE HB3 H 2.92 0.02 2 323 56 29 PHE HD1 H 7.35 0.02 3 324 56 29 PHE HD2 H 7.35 0.02 3 325 56 29 PHE HE1 H 6.33 0.02 3 326 56 29 PHE HE2 H 6.33 0.02 3 327 56 29 PHE HZ H 6.30 0.02 1 328 56 29 PHE C C 175.81 0.2 1 329 56 29 PHE CA C 57.18 0.2 1 330 56 29 PHE CB C 42.37 0.2 1 331 56 29 PHE CD1 C 133.89 0.2 3 332 56 29 PHE CD2 C 133.89 0.2 3 333 56 29 PHE CE1 C 131.00 0.2 3 334 56 29 PHE CE2 C 131.00 0.2 3 335 56 29 PHE CZ C 128.34 0.2 1 336 56 29 PHE N N 121.42 0.2 1 337 57 30 ASN H H 9.40 0.02 1 338 57 30 ASN HA H 5.22 0.02 1 339 57 30 ASN HB2 H 3.46 0.02 2 340 57 30 ASN HB3 H 2.67 0.02 2 341 57 30 ASN HD21 H 7.66 0.02 1 342 57 30 ASN HD22 H 6.98 0.02 1 343 57 30 ASN C C 176.54 0.2 1 344 57 30 ASN CA C 52.32 0.2 1 345 57 30 ASN CB C 38.52 0.2 1 346 57 30 ASN N N 120.66 0.2 1 347 57 30 ASN ND2 N 112.86 0.2 1 348 58 31 THR H H 9.18 0.02 1 349 58 31 THR HA H 4.80 0.02 1 350 58 31 THR HB H 4.51 0.02 1 351 58 31 THR HG2 H 1.33 0.02 1 352 58 31 THR C C 176.95 0.2 1 353 58 31 THR CA C 63.43 0.2 1 354 58 31 THR CB C 68.11 0.2 1 355 58 31 THR CG2 C 21.86 0.2 1 356 58 31 THR N N 114.63 0.2 1 357 59 32 THR H H 8.45 0.02 1 358 59 32 THR HA H 4.13 0.02 1 359 59 32 THR HB H 4.32 0.02 1 360 59 32 THR HG2 H 1.23 0.02 1 361 59 32 THR C C 175.13 0.2 1 362 59 32 THR CA C 65.55 0.2 1 363 59 32 THR CB C 68.20 0.2 1 364 59 32 THR CG2 C 21.59 0.2 1 365 59 32 THR N N 120.02 0.2 1 366 60 33 ASN H H 7.50 0.02 1 367 60 33 ASN HA H 4.69 0.02 1 368 60 33 ASN HB2 H 2.70 0.02 2 369 60 33 ASN HB3 H 2.70 0.02 2 370 60 33 ASN HD21 H 7.45 0.02 1 371 60 33 ASN HD22 H 6.73 0.02 1 372 60 33 ASN C C 174.23 0.2 1 373 60 33 ASN CA C 51.65 0.2 1 374 60 33 ASN CB C 37.87 0.2 1 375 60 33 ASN N N 117.49 0.2 1 376 60 33 ASN ND2 N 110.10 0.2 1 377 61 34 LYS H H 7.58 0.02 1 378 61 34 LYS HA H 3.50 0.02 1 379 61 34 LYS HB2 H 1.69 0.02 2 380 61 34 LYS HB3 H 1.06 0.02 2 381 61 34 LYS HD2 H 1.59 0.02 2 382 61 34 LYS HD3 H 1.54 0.02 2 383 61 34 LYS HE2 H 2.98 0.02 2 384 61 34 LYS HE3 H 2.98 0.02 2 385 61 34 LYS HG2 H 1.13 0.02 2 386 61 34 LYS HG3 H 1.13 0.02 2 387 61 34 LYS C C 172.88 0.2 1 388 61 34 LYS CA C 57.16 0.2 1 389 61 34 LYS CB C 28.54 0.2 1 390 61 34 LYS CD C 29.29 0.2 1 391 61 34 LYS CE C 42.23 0.2 1 392 61 34 LYS CG C 24.94 0.2 1 393 61 34 LYS N N 118.03 0.2 1 394 62 35 SER H H 8.56 0.02 1 395 62 35 SER HA H 5.67 0.02 1 396 62 35 SER HB2 H 3.73 0.02 2 397 62 35 SER HB3 H 3.46 0.02 2 398 62 35 SER C C 173.51 0.2 1 399 62 35 SER CA C 56.11 0.2 1 400 62 35 SER CB C 67.80 0.2 1 401 62 35 SER N N 109.72 0.2 1 402 63 36 ILE H H 8.75 0.02 1 403 63 36 ILE HA H 4.94 0.02 1 404 63 36 ILE HB H 1.14 0.02 1 405 63 36 ILE HD1 H 0.44 0.02 1 406 63 36 ILE HG12 H 1.10 0.02 2 407 63 36 ILE HG13 H 1.00 0.02 2 408 63 36 ILE HG2 H 0.00 0.02 1 409 63 36 ILE C C 174.66 0.2 1 410 63 36 ILE CA C 58.18 0.2 1 411 63 36 ILE CB C 40.66 0.2 1 412 63 36 ILE CD1 C 13.53 0.2 1 413 63 36 ILE CG1 C 26.46 0.2 1 414 63 36 ILE CG2 C 17.86 0.2 1 415 63 36 ILE N N 117.49 0.2 1 416 64 37 ASN H H 8.40 0.02 1 417 64 37 ASN HA H 5.65 0.02 1 418 64 37 ASN HB2 H 2.75 0.02 2 419 64 37 ASN HB3 H 2.72 0.02 2 420 64 37 ASN HD21 H 7.36 0.02 1 421 64 37 ASN HD22 H 6.70 0.02 1 422 64 37 ASN C C 173.49 0.2 1 423 64 37 ASN CA C 51.67 0.2 1 424 64 37 ASN CB C 41.90 0.2 1 425 64 37 ASN N N 122.18 0.2 1 426 64 37 ASN ND2 N 111.96 0.2 1 427 65 38 VAL H H 8.90 0.02 1 428 65 38 VAL HA H 5.54 0.02 1 429 65 38 VAL HB H 1.67 0.02 1 430 65 38 VAL HG1 H 0.78 0.02 2 431 65 38 VAL HG2 H 0.63 0.02 2 432 65 38 VAL C C 174.59 0.2 1 433 65 38 VAL CA C 60.06 0.2 1 434 65 38 VAL CB C 34.87 0.2 1 435 65 38 VAL CG1 C 21.08 0.2 2 436 65 38 VAL CG2 C 22.25 0.2 2 437 65 38 VAL N N 122.06 0.2 1 438 66 39 TYR H H 8.91 0.02 1 439 66 39 TYR HA H 5.49 0.02 1 440 66 39 TYR HB2 H 3.28 0.02 2 441 66 39 TYR HB3 H 3.12 0.02 2 442 66 39 TYR HD1 H 6.86 0.02 3 443 66 39 TYR HD2 H 6.86 0.02 3 444 66 39 TYR HE1 H 6.70 0.02 3 445 66 39 TYR HE2 H 6.70 0.02 3 446 66 39 TYR C C 172.81 0.2 1 447 66 39 TYR CA C 56.22 0.2 1 448 66 39 TYR CB C 40.62 0.2 1 449 66 39 TYR CD1 C 133.51 0.2 3 450 66 39 TYR CD2 C 133.51 0.2 3 451 66 39 TYR CE1 C 117.97 0.2 3 452 66 39 TYR CE2 C 117.97 0.2 3 453 66 39 TYR N N 123.53 0.2 1 454 67 40 SER H H 8.97 0.02 1 455 67 40 SER HA H 4.78 0.02 1 456 67 40 SER HB2 H 4.11 0.02 2 457 67 40 SER HB3 H 3.98 0.02 2 458 67 40 SER HG H 6.19 0.02 1 459 67 40 SER C C 174.36 0.2 1 460 67 40 SER CA C 56.58 0.2 1 461 67 40 SER CB C 66.29 0.2 1 462 67 40 SER N N 115.21 0.2 1 463 68 41 LYS H H 9.02 0.02 1 464 68 41 LYS HA H 4.21 0.02 1 465 68 41 LYS HB2 H 1.95 0.02 2 466 68 41 LYS HB3 H 1.87 0.02 2 467 68 41 LYS HD2 H 1.68 0.02 2 468 68 41 LYS HD3 H 1.68 0.02 2 469 68 41 LYS HE2 H 2.98 0.02 2 470 68 41 LYS HE3 H 2.98 0.02 2 471 68 41 LYS HG2 H 1.44 0.02 2 472 68 41 LYS HG3 H 1.40 0.02 2 473 68 41 LYS C C 177.73 0.2 1 474 68 41 LYS CA C 59.24 0.2 1 475 68 41 LYS CB C 31.66 0.2 1 476 68 41 LYS CD C 29.25 0.2 1 477 68 41 LYS CE C 41.98 0.2 1 478 68 41 LYS CG C 24.36 0.2 1 479 68 41 LYS N N 118.79 0.2 1 480 69 42 CYS H H 8.09 0.02 1 481 69 42 CYS HA H 4.75 0.02 1 482 69 42 CYS HB2 H 2.46 0.02 2 483 69 42 CYS HB3 H 1.93 0.02 2 484 69 42 CYS C C 173.26 0.2 1 485 69 42 CYS CA C 52.78 0.2 1 486 69 42 CYS CB C 39.47 0.2 1 487 69 42 CYS N N 113.65 0.2 1 488 70 43 ILE H H 7.55 0.02 1 489 70 43 ILE HA H 5.21 0.02 1 490 70 43 ILE HB H 1.88 0.02 1 491 70 43 ILE HD1 H 1.06 0.02 1 492 70 43 ILE HG12 H 1.61 0.02 2 493 70 43 ILE HG13 H 1.03 0.02 2 494 70 43 ILE HG2 H 0.96 0.02 1 495 70 43 ILE C C 171.87 0.2 1 496 70 43 ILE CA C 59.80 0.2 1 497 70 43 ILE CB C 42.55 0.2 1 498 70 43 ILE CD1 C 15.30 0.2 1 499 70 43 ILE CG1 C 29.57 0.2 1 500 70 43 ILE CG2 C 15.77 0.2 1 501 70 43 ILE N N 118.58 0.2 1 502 71 44 SER H H 8.19 0.02 1 503 71 44 SER HA H 5.19 0.02 1 504 71 44 SER HB2 H 3.94 0.02 2 505 71 44 SER HB3 H 3.88 0.02 2 506 71 44 SER C C 173.79 0.2 1 507 71 44 SER CA C 56.98 0.2 1 508 71 44 SER CB C 64.91 0.2 1 509 71 44 SER N N 117.64 0.2 1 510 72 45 GLY H H 9.72 0.02 1 511 72 45 GLY HA2 H 5.28 0.02 2 512 72 45 GLY HA3 H 3.46 0.02 2 513 72 45 GLY C C 171.30 0.2 1 514 72 45 GLY CA C 45.23 0.2 1 515 72 45 GLY N N 114.16 0.2 1 516 73 46 LYS H H 8.34 0.02 1 517 73 46 LYS HA H 5.53 0.02 1 518 73 46 LYS HB2 H 1.73 0.02 2 519 73 46 LYS HB3 H 1.73 0.02 2 520 73 46 LYS HD2 H 1.57 0.02 2 521 73 46 LYS HD3 H 1.57 0.02 2 522 73 46 LYS HE2 H 2.84 0.02 2 523 73 46 LYS HE3 H 2.84 0.02 2 524 73 46 LYS HG2 H 1.37 0.02 2 525 73 46 LYS HG3 H 1.32 0.02 2 526 73 46 LYS C C 174.51 0.2 1 527 73 46 LYS CA C 54.93 0.2 1 528 73 46 LYS CB C 36.42 0.2 1 529 73 46 LYS CD C 29.33 0.2 1 530 73 46 LYS CE C 41.79 0.2 1 531 73 46 LYS CG C 24.51 0.2 1 532 73 46 LYS N N 123.52 0.2 1 533 74 47 ALA H H 8.44 0.02 1 534 74 47 ALA HA H 4.40 0.02 1 535 74 47 ALA HB H -0.46 0.02 1 536 74 47 ALA C C 175.85 0.2 1 537 74 47 ALA CA C 49.86 0.2 1 538 74 47 ALA CB C 20.75 0.2 1 539 74 47 ALA N N 125.71 0.2 1 540 75 48 VAL H H 7.84 0.02 1 541 75 48 VAL HA H 4.64 0.02 1 542 75 48 VAL HB H 1.77 0.02 1 543 75 48 VAL HG1 H 0.82 0.02 2 544 75 48 VAL HG2 H 0.82 0.02 2 545 75 48 VAL C C 176.66 0.2 1 546 75 48 VAL CA C 61.16 0.2 1 547 75 48 VAL CB C 32.18 0.2 1 548 75 48 VAL CG1 C 20.79 0.2 2 549 75 48 VAL CG2 C 20.79 0.2 2 550 75 48 VAL N N 120.66 0.2 1 551 76 49 TYR H H 8.34 0.02 1 552 76 49 TYR HA H 5.23 0.02 1 553 76 49 TYR HB2 H 2.43 0.02 2 554 76 49 TYR HB3 H 1.99 0.02 2 555 76 49 TYR HD1 H 6.56 0.02 3 556 76 49 TYR HD2 H 6.56 0.02 3 557 76 49 TYR HE1 H 6.79 0.02 3 558 76 49 TYR HE2 H 6.79 0.02 3 559 76 49 TYR C C 173.48 0.2 1 560 76 49 TYR CA C 54.94 0.2 1 561 76 49 TYR CB C 42.03 0.2 1 562 76 49 TYR CD1 C 133.56 0.2 3 563 76 49 TYR CD2 C 133.56 0.2 3 564 76 49 TYR CE1 C 117.52 0.2 3 565 76 49 TYR CE2 C 117.52 0.2 3 566 76 49 TYR N N 126.51 0.2 1 567 77 50 SER H H 8.36 0.02 1 568 77 50 SER HA H 4.56 0.02 1 569 77 50 SER HB2 H 3.78 0.02 2 570 77 50 SER HB3 H 3.78 0.02 2 571 77 50 SER C C 171.18 0.2 1 572 77 50 SER CA C 56.89 0.2 1 573 77 50 SER CB C 65.65 0.2 1 574 77 50 SER N N 111.30 0.2 1 575 78 51 PHE H H 8.66 0.02 1 576 78 51 PHE HA H 5.86 0.02 1 577 78 51 PHE HB2 H 2.95 0.02 2 578 78 51 PHE HB3 H 2.95 0.02 2 579 78 51 PHE HD1 H 7.07 0.02 3 580 78 51 PHE HD2 H 7.07 0.02 3 581 78 51 PHE HE1 H 7.24 0.02 3 582 78 51 PHE HE2 H 7.24 0.02 3 583 78 51 PHE HZ H 6.79 0.02 1 584 78 51 PHE C C 176.80 0.2 1 585 78 51 PHE CA C 56.09 0.2 1 586 78 51 PHE CB C 42.28 0.2 1 587 78 51 PHE CD1 C 131.88 0.2 3 588 78 51 PHE CD2 C 131.88 0.2 3 589 78 51 PHE CE1 C 130.38 0.2 3 590 78 51 PHE CE2 C 130.38 0.2 3 591 78 51 PHE CZ C 129.36 0.2 1 592 78 51 PHE N N 116.71 0.2 1 593 79 52 ASN H H 9.19 0.02 1 594 79 52 ASN HA H 4.90 0.02 1 595 79 52 ASN HB2 H 2.75 0.02 2 596 79 52 ASN HB3 H 2.71 0.02 2 597 79 52 ASN HD21 H 7.51 0.02 1 598 79 52 ASN HD22 H 6.99 0.02 1 599 79 52 ASN C C 174.87 0.2 1 600 79 52 ASN CA C 53.30 0.2 1 601 79 52 ASN CB C 41.35 0.2 1 602 79 52 ASN N N 119.62 0.2 1 603 79 52 ASN ND2 N 113.38 0.2 1 604 80 53 ALA H H 9.65 0.02 1 605 80 53 ALA HA H 4.11 0.02 1 606 80 53 ALA HB H 1.42 0.02 1 607 80 53 ALA C C 176.80 0.2 1 608 80 53 ALA CA C 52.86 0.2 1 609 80 53 ALA CB C 16.76 0.2 1 610 80 53 ALA N N 131.21 0.2 1 611 81 54 GLY H H 8.85 0.02 1 612 81 54 GLY HA2 H 4.32 0.02 2 613 81 54 GLY HA3 H 4.22 0.02 2 614 81 54 GLY C C 173.95 0.2 1 615 81 54 GLY CA C 45.32 0.2 1 616 81 54 GLY N N 104.57 0.2 1 617 82 55 LYS H H 8.03 0.02 1 618 82 55 LYS HA H 4.91 0.02 1 619 82 55 LYS HB2 H 2.05 0.02 2 620 82 55 LYS HB3 H 1.61 0.02 2 621 82 55 LYS HD2 H 1.57 0.02 2 622 82 55 LYS HD3 H 1.57 0.02 2 623 82 55 LYS HE2 H 3.00 0.02 2 624 82 55 LYS HE3 H 3.00 0.02 2 625 82 55 LYS HG2 H 1.31 0.02 2 626 82 55 LYS HG3 H 1.31 0.02 2 627 82 55 LYS C C 174.12 0.2 1 628 82 55 LYS CA C 54.35 0.2 1 629 82 55 LYS CB C 34.01 0.2 1 630 82 55 LYS CD C 28.94 0.2 1 631 82 55 LYS CE C 42.09 0.2 1 632 82 55 LYS CG C 24.98 0.2 1 633 82 55 LYS N N 120.23 0.2 1 634 83 56 PHE H H 9.39 0.02 1 635 83 56 PHE HA H 4.25 0.02 1 636 83 56 PHE HB2 H 2.67 0.02 2 637 83 56 PHE HB3 H 2.67 0.02 2 638 83 56 PHE HD1 H 6.34 0.02 3 639 83 56 PHE HD2 H 6.34 0.02 3 640 83 56 PHE HE1 H 6.57 0.02 3 641 83 56 PHE HE2 H 6.57 0.02 3 642 83 56 PHE HZ H 6.77 0.02 1 643 83 56 PHE C C 173.87 0.2 1 644 83 56 PHE CA C 56.63 0.2 1 645 83 56 PHE CB C 40.94 0.2 1 646 83 56 PHE CD1 C 131.76 0.2 3 647 83 56 PHE CD2 C 131.76 0.2 3 648 83 56 PHE CE1 C 129.33 0.2 3 649 83 56 PHE CE2 C 129.33 0.2 3 650 83 56 PHE CZ C 128.00 0.2 1 651 83 56 PHE N N 125.15 0.2 1 652 84 57 MET H H 8.27 0.02 1 653 84 57 MET HA H 5.14 0.02 1 654 84 57 MET HB2 H 1.82 0.02 2 655 84 57 MET HB3 H 1.82 0.02 2 656 84 57 MET HE H 1.98 0.02 1 657 84 57 MET HG2 H 2.28 0.02 2 658 84 57 MET HG3 H 2.23 0.02 2 659 84 57 MET C C 174.09 0.2 1 660 84 57 MET CA C 53.60 0.2 1 661 84 57 MET CB C 36.19 0.2 1 662 84 57 MET CE C 16.98 0.2 1 663 84 57 MET CG C 31.17 0.2 1 664 84 57 MET N N 124.27 0.2 1 665 85 58 GLY H H 7.42 0.02 1 666 85 58 GLY HA2 H 3.90 0.02 2 667 85 58 GLY HA3 H 2.79 0.02 2 668 85 58 GLY C C 169.90 0.2 1 669 85 58 GLY CA C 45.62 0.2 1 670 85 58 GLY N N 103.44 0.2 1 671 86 59 ASN H H 8.41 0.02 1 672 86 59 ASN HA H 4.89 0.02 1 673 86 59 ASN HB2 H 2.84 0.02 2 674 86 59 ASN HB3 H 2.61 0.02 2 675 86 59 ASN HD21 H 7.45 0.02 1 676 86 59 ASN HD22 H 6.83 0.02 1 677 86 59 ASN C C 174.65 0.2 1 678 86 59 ASN CA C 51.11 0.2 1 679 86 59 ASN CB C 38.14 0.2 1 680 86 59 ASN N N 122.27 0.2 1 681 86 59 ASN ND2 N 110.91 0.2 1 682 87 60 PHE H H 8.87 0.02 1 683 87 60 PHE HA H 4.12 0.02 1 684 87 60 PHE HB2 H 2.59 0.02 2 685 87 60 PHE HB3 H 1.84 0.02 2 686 87 60 PHE HD1 H 6.94 0.02 3 687 87 60 PHE HD2 H 6.94 0.02 3 688 87 60 PHE HE1 H 6.77 0.02 3 689 87 60 PHE HE2 H 6.77 0.02 3 690 87 60 PHE HZ H 6.36 0.02 1 691 87 60 PHE C C 175.62 0.2 1 692 87 60 PHE CA C 58.85 0.2 1 693 87 60 PHE CB C 39.91 0.2 1 694 87 60 PHE CD1 C 131.84 0.2 3 695 87 60 PHE CD2 C 131.84 0.2 3 696 87 60 PHE CE1 C 130.70 0.2 3 697 87 60 PHE CE2 C 130.70 0.2 3 698 87 60 PHE CZ C 128.71 0.2 1 699 87 60 PHE N N 123.42 0.2 1 700 88 61 ASN H H 8.61 0.02 1 701 88 61 ASN HA H 4.90 0.02 1 702 88 61 ASN HB2 H 2.75 0.02 2 703 88 61 ASN HB3 H 2.75 0.02 2 704 88 61 ASN HD21 H 7.59 0.02 1 705 88 61 ASN HD22 H 6.89 0.02 1 706 88 61 ASN C C 175.09 0.2 1 707 88 61 ASN CA C 52.69 0.2 1 708 88 61 ASN CB C 39.83 0.2 1 709 88 61 ASN N N 121.52 0.2 1 710 88 61 ASN ND2 N 112.88 0.2 1 711 89 62 VAL H H 8.89 0.02 1 712 89 62 VAL HA H 4.82 0.02 1 713 89 62 VAL HB H 1.78 0.02 1 714 89 62 VAL HG1 H 0.55 0.02 2 715 89 62 VAL HG2 H 0.38 0.02 2 716 89 62 VAL C C 174.65 0.2 1 717 89 62 VAL CA C 60.87 0.2 1 718 89 62 VAL CB C 34.69 0.2 1 719 89 62 VAL CG1 C 21.57 0.2 2 720 89 62 VAL CG2 C 20.03 0.2 2 721 89 62 VAL N N 123.75 0.2 1 722 90 63 LYS H H 8.75 0.02 1 723 90 63 LYS HA H 4.67 0.02 1 724 90 63 LYS HB2 H 1.80 0.02 2 725 90 63 LYS HB3 H 1.69 0.02 2 726 90 63 LYS HD2 H 1.70 0.02 2 727 90 63 LYS HD3 H 1.70 0.02 2 728 90 63 LYS HE2 H 2.96 0.02 2 729 90 63 LYS HE3 H 2.96 0.02 2 730 90 63 LYS HG2 H 1.38 0.02 2 731 90 63 LYS HG3 H 1.34 0.02 2 732 90 63 LYS C C 174.99 0.2 1 733 90 63 LYS CA C 55.01 0.2 1 734 90 63 LYS CB C 34.03 0.2 1 735 90 63 LYS CD C 28.81 0.2 1 736 90 63 LYS CE C 41.96 0.2 1 737 90 63 LYS CG C 24.45 0.2 1 738 90 63 LYS N N 126.21 0.2 1 739 91 64 GLU H H 9.17 0.02 1 740 91 64 GLU HA H 5.02 0.02 1 741 91 64 GLU HB2 H 1.99 0.02 2 742 91 64 GLU HB3 H 1.99 0.02 2 743 91 64 GLU HG2 H 2.23 0.02 2 744 91 64 GLU HG3 H 2.16 0.02 2 745 91 64 GLU C C 175.68 0.2 1 746 91 64 GLU CA C 54.40 0.2 1 747 91 64 GLU CB C 32.69 0.2 1 748 91 64 GLU CG C 36.10 0.2 1 749 91 64 GLU N N 128.50 0.2 1 750 92 65 VAL H H 8.33 0.02 1 751 92 65 VAL HA H 3.88 0.02 1 752 92 65 VAL HB H 1.84 0.02 1 753 92 65 VAL HG1 H 0.94 0.02 2 754 92 65 VAL HG2 H 0.90 0.02 2 755 92 65 VAL C C 175.94 0.2 1 756 92 65 VAL CA C 62.29 0.2 1 757 92 65 VAL CB C 32.08 0.2 1 758 92 65 VAL CG1 C 21.27 0.2 2 759 92 65 VAL CG2 C 20.61 0.2 2 760 92 65 VAL N N 126.87 0.2 1 761 93 66 ASP H H 8.81 0.02 1 762 93 66 ASP HA H 4.44 0.02 1 763 93 66 ASP HB2 H 2.60 0.02 2 764 93 66 ASP HB3 H 2.60 0.02 2 765 93 66 ASP C C 177.33 0.2 1 766 93 66 ASP CA C 55.95 0.2 1 767 93 66 ASP CB C 40.76 0.2 1 768 93 66 ASP N N 130.72 0.2 1 769 94 67 GLY H H 8.91 0.02 1 770 94 67 GLY HA2 H 4.02 0.02 2 771 94 67 GLY HA3 H 3.82 0.02 2 772 94 67 GLY C C 173.53 0.2 1 773 94 67 GLY CA C 45.83 0.2 1 774 94 67 GLY N N 112.76 0.2 1 775 95 68 CYS H H 7.54 0.02 1 776 95 68 CYS HA H 4.26 0.02 1 777 95 68 CYS HB2 H 2.67 0.02 2 778 95 68 CYS HB3 H 2.52 0.02 2 779 95 68 CYS C C 175.64 0.2 1 780 95 68 CYS CA C 58.28 0.2 1 781 95 68 CYS CB C 38.24 0.2 1 782 95 68 CYS N N 119.70 0.2 1 783 96 69 PHE H H 8.85 0.02 1 784 96 69 PHE HA H 5.01 0.02 1 785 96 69 PHE HB2 H 3.33 0.02 2 786 96 69 PHE HB3 H 2.86 0.02 2 787 96 69 PHE HD1 H 7.36 0.02 3 788 96 69 PHE HD2 H 7.26 0.02 3 789 96 69 PHE HE1 H 6.94 0.02 3 790 96 69 PHE HE2 H 6.94 0.02 3 791 96 69 PHE HZ H 6.58 0.02 1 792 96 69 PHE C C 177.33 0.2 1 793 96 69 PHE CA C 56.46 0.2 1 794 96 69 PHE CB C 40.02 0.2 1 795 96 69 PHE CD1 C 131.23 0.2 3 796 96 69 PHE CD2 C 131.23 0.2 3 797 96 69 PHE CE1 C 128.80 0.2 3 798 96 69 PHE CE2 C 128.80 0.2 3 799 96 69 PHE CZ C 129.30 0.2 1 800 96 69 PHE N N 117.79 0.2 1 801 97 70 MET H H 8.71 0.02 1 802 97 70 MET HA H 4.70 0.02 1 803 97 70 MET HB2 H 2.37 0.02 2 804 97 70 MET HB3 H 1.96 0.02 2 805 97 70 MET HE H 2.16 0.02 1 806 97 70 MET HG2 H 2.78 0.02 2 807 97 70 MET HG3 H 2.67 0.02 2 808 97 70 MET C C 177.65 0.2 1 809 97 70 MET CA C 54.57 0.2 1 810 97 70 MET CB C 33.99 0.2 1 811 97 70 MET CE C 17.40 0.2 1 812 97 70 MET CG C 32.37 0.2 1 813 97 70 MET N N 119.89 0.2 1 814 98 71 ASP H H 8.98 0.02 1 815 98 71 ASP HA H 4.28 0.02 1 816 98 71 ASP HB2 H 2.67 0.02 2 817 98 71 ASP HB3 H 2.67 0.02 2 818 98 71 ASP C C 177.92 0.2 1 819 98 71 ASP CA C 58.38 0.2 1 820 98 71 ASP CB C 40.10 0.2 1 821 98 71 ASP N N 123.44 0.2 1 822 99 72 ALA H H 8.95 0.02 1 823 99 72 ALA HA H 4.03 0.02 1 824 99 72 ALA HB H 1.42 0.02 1 825 99 72 ALA C C 180.74 0.2 1 826 99 72 ALA CA C 55.02 0.2 1 827 99 72 ALA CB C 18.28 0.2 1 828 99 72 ALA N N 119.20 0.2 1 829 100 73 GLN H H 7.12 0.02 1 830 100 73 GLN HA H 4.02 0.02 1 831 100 73 GLN HB2 H 2.56 0.02 2 832 100 73 GLN HB3 H 1.54 0.02 2 833 100 73 GLN HE21 H 7.95 0.02 1 834 100 73 GLN HE22 H 7.24 0.02 1 835 100 73 GLN HG2 H 2.80 0.02 2 836 100 73 GLN HG3 H 2.53 0.02 2 837 100 73 GLN C C 176.88 0.2 1 838 100 73 GLN CA C 57.72 0.2 1 839 100 73 GLN CB C 28.94 0.2 1 840 100 73 GLN CG C 33.60 0.2 1 841 100 73 GLN N N 115.38 0.2 1 842 100 73 GLN NE2 N 113.54 0.2 1 843 101 74 LYS H H 7.76 0.02 1 844 101 74 LYS HA H 3.51 0.02 1 845 101 74 LYS HB2 H 2.05 0.02 2 846 101 74 LYS HB3 H 1.73 0.02 2 847 101 74 LYS HD2 H 1.81 0.02 2 848 101 74 LYS HD3 H 1.70 0.02 2 849 101 74 LYS HE2 H 3.05 0.02 2 850 101 74 LYS HE3 H 3.01 0.02 2 851 101 74 LYS HG2 H 1.51 0.02 2 852 101 74 LYS HG3 H 1.38 0.02 2 853 101 74 LYS C C 177.61 0.2 1 854 101 74 LYS CA C 58.50 0.2 1 855 101 74 LYS CB C 31.79 0.2 1 856 101 74 LYS CD C 27.98 0.2 1 857 101 74 LYS CE C 41.86 0.2 1 858 101 74 LYS CG C 24.95 0.2 1 859 101 74 LYS N N 119.56 0.2 1 860 102 75 ILE H H 7.76 0.02 1 861 102 75 ILE HA H 3.75 0.02 1 862 102 75 ILE HB H 1.67 0.02 1 863 102 75 ILE HD1 H 0.80 0.02 1 864 102 75 ILE HG12 H 1.65 0.02 2 865 102 75 ILE HG13 H 1.13 0.02 2 866 102 75 ILE HG2 H 0.84 0.02 1 867 102 75 ILE C C 178.53 0.2 1 868 102 75 ILE CA C 64.20 0.2 1 869 102 75 ILE CB C 38.17 0.2 1 870 102 75 ILE CD1 C 12.76 0.2 1 871 102 75 ILE CG1 C 28.91 0.2 1 872 102 75 ILE CG2 C 16.76 0.2 1 873 102 75 ILE N N 117.49 0.2 1 874 103 76 ALA H H 7.09 0.02 1 875 103 76 ALA HA H 3.99 0.02 1 876 103 76 ALA HB H 1.34 0.02 1 877 103 76 ALA C C 178.65 0.2 1 878 103 76 ALA CA C 55.02 0.2 1 879 103 76 ALA CB C 18.57 0.2 1 880 103 76 ALA N N 121.19 0.2 1 881 104 77 ILE H H 8.15 0.02 1 882 104 77 ILE HA H 3.42 0.02 1 883 104 77 ILE HB H 1.67 0.02 1 884 104 77 ILE HD1 H 0.34 0.02 1 885 104 77 ILE HG12 H 1.09 0.02 2 886 104 77 ILE HG13 H 0.83 0.02 2 887 104 77 ILE HG2 H 0.75 0.02 1 888 104 77 ILE C C 176.67 0.2 1 889 104 77 ILE CA C 63.13 0.2 1 890 104 77 ILE CB C 36.68 0.2 1 891 104 77 ILE CD1 C 12.69 0.2 1 892 104 77 ILE CG1 C 28.26 0.2 1 893 104 77 ILE CG2 C 17.63 0.2 1 894 104 77 ILE N N 119.24 0.2 1 895 105 78 ASP H H 8.29 0.02 1 896 105 78 ASP HA H 4.44 0.02 1 897 105 78 ASP HB2 H 2.78 0.02 2 898 105 78 ASP HB3 H 2.62 0.02 2 899 105 78 ASP C C 180.35 0.2 1 900 105 78 ASP CA C 57.44 0.2 1 901 105 78 ASP CB C 39.43 0.2 1 902 105 78 ASP N N 121.08 0.2 1 903 106 79 LYS H H 7.96 0.02 1 904 106 79 LYS HA H 4.01 0.02 1 905 106 79 LYS HB2 H 2.00 0.02 2 906 106 79 LYS HB3 H 2.00 0.02 2 907 106 79 LYS HD2 H 1.37 0.02 2 908 106 79 LYS HD3 H 1.37 0.02 2 909 106 79 LYS HE2 H 2.69 0.02 2 910 106 79 LYS HE3 H 2.65 0.02 2 911 106 79 LYS HG2 H 1.56 0.02 2 912 106 79 LYS HG3 H 1.49 0.02 2 913 106 79 LYS C C 178.58 0.2 1 914 106 79 LYS CA C 59.78 0.2 1 915 106 79 LYS CB C 31.80 0.2 1 916 106 79 LYS CD C 29.28 0.2 1 917 106 79 LYS CE C 41.50 0.2 1 918 106 79 LYS CG C 25.18 0.2 1 919 106 79 LYS N N 121.34 0.2 1 920 107 80 LEU H H 8.23 0.02 1 921 107 80 LEU HA H 3.99 0.02 1 922 107 80 LEU HB2 H 1.96 0.02 2 923 107 80 LEU HB3 H 1.34 0.02 2 924 107 80 LEU HD1 H 0.44 0.02 2 925 107 80 LEU HD2 H 0.19 0.02 2 926 107 80 LEU HG H 0.87 0.02 1 927 107 80 LEU C C 178.23 0.2 1 928 107 80 LEU CA C 58.57 0.2 1 929 107 80 LEU CB C 41.11 0.2 1 930 107 80 LEU CD1 C 24.90 0.2 2 931 107 80 LEU CD2 C 24.34 0.2 2 932 107 80 LEU CG C 27.14 0.2 1 933 107 80 LEU N N 123.53 0.2 1 934 108 81 PHE H H 8.05 0.02 1 935 108 81 PHE HA H 4.35 0.02 1 936 108 81 PHE HB2 H 3.32 0.02 2 937 108 81 PHE HB3 H 2.97 0.02 2 938 108 81 PHE HD1 H 6.84 0.02 3 939 108 81 PHE HD2 H 6.84 0.02 3 940 108 81 PHE HE1 H 6.33 0.02 3 941 108 81 PHE HE2 H 6.33 0.02 3 942 108 81 PHE HZ H 6.46 0.02 1 943 108 81 PHE C C 179.57 0.2 1 944 108 81 PHE CA C 61.07 0.2 1 945 108 81 PHE CB C 37.01 0.2 1 946 108 81 PHE CD1 C 131.28 0.2 3 947 108 81 PHE CD2 C 131.28 0.2 3 948 108 81 PHE CE1 C 129.95 0.2 3 949 108 81 PHE CE2 C 129.95 0.2 3 950 108 81 PHE CZ C 126.48 0.2 1 951 108 81 PHE N N 116.72 0.2 1 952 109 82 SER H H 8.41 0.02 1 953 109 82 SER HA H 4.36 0.02 1 954 109 82 SER HB2 H 4.05 0.02 2 955 109 82 SER HB3 H 4.01 0.02 2 956 109 82 SER C C 176.20 0.2 1 957 109 82 SER CA C 61.83 0.2 1 958 109 82 SER CB C 62.57 0.2 1 959 109 82 SER N N 118.12 0.2 1 960 110 83 MET H H 8.42 0.02 1 961 110 83 MET HA H 4.21 0.02 1 962 110 83 MET HB2 H 2.48 0.02 2 963 110 83 MET HB3 H 2.14 0.02 2 964 110 83 MET HE H 1.65 0.02 1 965 110 83 MET C C 178.26 0.2 1 966 110 83 MET CA C 59.17 0.2 1 967 110 83 MET CB C 31.24 0.2 1 968 110 83 MET CE C 15.87 0.2 1 969 110 83 MET N N 123.04 0.2 1 970 111 84 LEU H H 8.08 0.02 1 971 111 84 LEU HA H 4.14 0.02 1 972 111 84 LEU HB2 H 2.20 0.02 2 973 111 84 LEU HB3 H 1.78 0.02 2 974 111 84 LEU HD1 H 1.00 0.02 2 975 111 84 LEU HD2 H 0.92 0.02 2 976 111 84 LEU HG H 2.00 0.02 1 977 111 84 LEU C C 178.03 0.2 1 978 111 84 LEU CA C 57.39 0.2 1 979 111 84 LEU CB C 41.43 0.2 1 980 111 84 LEU CD1 C 22.76 0.2 2 981 111 84 LEU CD2 C 26.49 0.2 2 982 111 84 LEU CG C 27.14 0.2 1 983 111 84 LEU N N 117.91 0.2 1 984 112 85 LYS H H 7.64 0.02 1 985 112 85 LYS HA H 4.11 0.02 1 986 112 85 LYS HB2 H 2.17 0.02 2 987 112 85 LYS HB3 H 2.09 0.02 2 988 112 85 LYS HD2 H 1.73 0.02 2 989 112 85 LYS HD3 H 1.73 0.02 2 990 112 85 LYS HE2 H 2.99 0.02 2 991 112 85 LYS HE3 H 2.99 0.02 2 992 112 85 LYS HG2 H 1.48 0.02 2 993 112 85 LYS HG3 H 1.48 0.02 2 994 112 85 LYS C C 177.65 0.2 1 995 112 85 LYS CA C 58.75 0.2 1 996 112 85 LYS CB C 32.24 0.2 1 997 112 85 LYS CD C 29.67 0.2 1 998 112 85 LYS CE C 41.97 0.2 1 999 112 85 LYS CG C 24.63 0.2 1 1000 112 85 LYS N N 119.34 0.2 1 1001 113 86 ASP H H 7.35 0.02 1 1002 113 86 ASP HA H 4.57 0.02 1 1003 113 86 ASP HB2 H 2.81 0.02 2 1004 113 86 ASP HB3 H 2.75 0.02 2 1005 113 86 ASP C C 176.95 0.2 1 1006 113 86 ASP CA C 55.77 0.2 1 1007 113 86 ASP CB C 42.42 0.2 1 1008 113 86 ASP N N 117.21 0.2 1 1009 114 87 GLY H H 7.76 0.02 1 1010 114 87 GLY HA2 H 4.38 0.02 2 1011 114 87 GLY HA3 H 4.38 0.02 2 1012 114 87 GLY C C 173.00 0.2 1 1013 114 87 GLY CA C 44.49 0.2 1 1014 114 87 GLY N N 107.74 0.2 1 1015 115 88 VAL H H 9.35 0.02 1 1016 115 88 VAL HA H 4.96 0.02 1 1017 115 88 VAL HB H 2.37 0.02 1 1018 115 88 VAL HG1 H 0.94 0.02 2 1019 115 88 VAL HG2 H 0.86 0.02 2 1020 115 88 VAL C C 173.10 0.2 1 1021 115 88 VAL CA C 58.65 0.2 1 1022 115 88 VAL CB C 35.91 0.2 1 1023 115 88 VAL CG1 C 18.47 0.2 2 1024 115 88 VAL CG2 C 23.04 0.2 2 1025 115 88 VAL N N 118.05 0.2 1 1026 116 89 VAL H H 9.00 0.02 1 1027 116 89 VAL HA H 4.55 0.02 1 1028 116 89 VAL HB H 1.86 0.02 1 1029 116 89 VAL HG1 H 0.99 0.02 2 1030 116 89 VAL HG2 H 0.81 0.02 2 1031 116 89 VAL C C 174.64 0.2 1 1032 116 89 VAL CA C 61.36 0.2 1 1033 116 89 VAL CB C 33.76 0.2 1 1034 116 89 VAL CG1 C 22.20 0.2 2 1035 116 89 VAL CG2 C 21.36 0.2 2 1036 116 89 VAL N N 121.03 0.2 1 1037 117 90 LEU H H 8.95 0.02 1 1038 117 90 LEU HA H 5.16 0.02 1 1039 117 90 LEU HB2 H 2.06 0.02 2 1040 117 90 LEU HB3 H 0.75 0.02 2 1041 117 90 LEU HD1 H 0.24 0.02 2 1042 117 90 LEU HD2 H -0.06 0.02 2 1043 117 90 LEU HG H 1.40 0.02 1 1044 117 90 LEU C C 176.15 0.2 1 1045 117 90 LEU CA C 52.23 0.2 1 1046 117 90 LEU CB C 44.28 0.2 1 1047 117 90 LEU CD1 C 22.76 0.2 2 1048 117 90 LEU CD2 C 24.44 0.2 2 1049 117 90 LEU CG C 26.40 0.2 1 1050 117 90 LEU N N 125.42 0.2 1 1051 118 91 LYS H H 8.28 0.02 1 1052 118 91 LYS HA H 4.90 0.02 1 1053 118 91 LYS HB2 H 1.42 0.02 2 1054 118 91 LYS HB3 H 1.42 0.02 2 1055 118 91 LYS HD2 H 1.41 0.02 2 1056 118 91 LYS HD3 H 1.36 0.02 2 1057 118 91 LYS HE2 H 2.71 0.02 2 1058 118 91 LYS HE3 H 2.51 0.02 2 1059 118 91 LYS HG2 H 1.15 0.02 2 1060 118 91 LYS HG3 H 1.07 0.02 2 1061 118 91 LYS C C 175.30 0.2 1 1062 118 91 LYS CA C 53.81 0.2 1 1063 118 91 LYS CB C 36.84 0.2 1 1064 118 91 LYS CD C 29.47 0.2 1 1065 118 91 LYS CE C 41.97 0.2 1 1066 118 91 LYS CG C 25.74 0.2 1 1067 118 91 LYS N N 119.72 0.2 1 1068 119 92 GLY H H 9.03 0.02 1 1069 119 92 GLY HA2 H 3.75 0.02 2 1070 119 92 GLY HA3 H 3.75 0.02 2 1071 119 92 GLY CA C 43.98 0.2 1 1072 119 92 GLY N N 109.73 0.2 1 1073 121 94 LYS HA H 4.76 0.02 1 1074 122 95 ILE H H 7.70 0.02 1 1075 122 95 ILE HA H 4.16 0.02 1 1076 122 95 ILE HB H 1.98 0.02 1 1077 122 95 ILE HD1 H 0.84 0.02 1 1078 122 95 ILE HG12 H 1.41 0.02 2 1079 122 95 ILE HG13 H 1.21 0.02 2 1080 122 95 ILE HG2 H 0.88 0.02 1 1081 122 95 ILE CA C 61.27 0.2 1 1082 122 95 ILE CB C 37.59 0.2 1 1083 122 95 ILE CD1 C 12.88 0.2 1 1084 122 95 ILE CG1 C 27.52 0.2 1 1085 122 95 ILE CG2 C 17.54 0.2 1 1086 122 95 ILE N N 117.40 0.2 1 1087 125 98 THR HA H 5.81 0.02 1 1088 125 98 THR HB H 3.88 0.02 1 1089 125 98 THR HG2 H 1.11 0.02 1 1090 125 98 THR CA C 61.74 0.2 1 1091 125 98 THR CB C 73.45 0.2 1 1092 125 98 THR CG2 C 21.18 0.2 1 1093 126 99 ILE HA H 4.63 0.02 1 1094 126 99 ILE HB H 1.04 0.02 1 1095 126 99 ILE HD1 H -0.20 0.02 1 1096 126 99 ILE HG12 H 1.37 0.02 2 1097 126 99 ILE HG13 H 0.29 0.02 2 1098 126 99 ILE HG2 H 0.28 0.02 1 1099 126 99 ILE C C 174.43 0.2 1 1100 126 99 ILE CA C 59.98 0.2 1 1101 126 99 ILE CB C 40.97 0.2 1 1102 126 99 ILE CD1 C 12.78 0.2 1 1103 126 99 ILE CG1 C 28.26 0.2 1 1104 126 99 ILE CG2 C 17.45 0.2 1 1105 127 100 LEU H H 9.53 0.02 1 1106 127 100 LEU HA H 4.42 0.02 1 1107 127 100 LEU HB2 H 1.73 0.02 2 1108 127 100 LEU HB3 H 1.35 0.02 2 1109 127 100 LEU HD1 H 0.82 0.02 2 1110 127 100 LEU HD2 H 0.77 0.02 2 1111 127 100 LEU HG H 1.63 0.02 1 1112 127 100 LEU C C 174.93 0.2 1 1113 127 100 LEU CA C 54.03 0.2 1 1114 127 100 LEU CB C 42.52 0.2 1 1115 127 100 LEU CD1 C 25.09 0.2 2 1116 127 100 LEU CD2 C 23.23 0.2 2 1117 127 100 LEU CG C 26.95 0.2 1 1118 127 100 LEU N N 127.30 0.2 1 1119 128 101 ILE H H 8.26 0.02 1 1120 128 101 ILE HA H 4.32 0.02 1 1121 128 101 ILE HB H 1.49 0.02 1 1122 128 101 ILE HD1 H 0.09 0.02 1 1123 128 101 ILE HG12 H 1.07 0.02 2 1124 128 101 ILE HG13 H 0.43 0.02 2 1125 128 101 ILE HG2 H 0.60 0.02 1 1126 128 101 ILE C C 173.88 0.2 1 1127 128 101 ILE CA C 60.90 0.2 1 1128 128 101 ILE CB C 37.41 0.2 1 1129 128 101 ILE CD1 C 12.32 0.2 1 1130 128 101 ILE CG1 C 26.58 0.2 1 1131 128 101 ILE CG2 C 16.70 0.2 1 1132 128 101 ILE N N 119.99 0.2 1 1133 129 102 GLU H H 9.58 0.02 1 1134 129 102 GLU HA H 5.12 0.02 1 1135 129 102 GLU HB2 H 1.80 0.02 2 1136 129 102 GLU HB3 H 1.80 0.02 2 1137 129 102 GLU HG2 H 1.78 0.02 2 1138 129 102 GLU HG3 H 1.78 0.02 2 1139 129 102 GLU C C 174.24 0.2 1 1140 129 102 GLU CA C 54.05 0.2 1 1141 129 102 GLU CB C 33.63 0.2 1 1142 129 102 GLU CG C 36.74 0.2 1 1143 129 102 GLU N N 129.78 0.2 1 1144 130 103 LYS H H 8.68 0.02 1 1145 130 103 LYS HA H 4.72 0.02 1 1146 130 103 LYS HB2 H 1.83 0.02 2 1147 130 103 LYS HB3 H 1.73 0.02 2 1148 130 103 LYS HE2 H 3.08 0.02 2 1149 130 103 LYS HE3 H 3.08 0.02 2 1150 130 103 LYS HG2 H 1.48 0.02 2 1151 130 103 LYS HG3 H 1.41 0.02 2 1152 130 103 LYS C C 175.28 0.2 1 1153 130 103 LYS CA C 55.19 0.2 1 1154 130 103 LYS CB C 36.75 0.2 1 1155 130 103 LYS CD C 29.66 0.2 1 1156 130 103 LYS CE C 42.26 0.2 1 1157 130 103 LYS CG C 24.80 0.2 1 1158 130 103 LYS N N 123.42 0.2 1 1159 131 104 ASP H H 9.53 0.02 1 1160 131 104 ASP HA H 4.29 0.02 1 1161 131 104 ASP HB2 H 2.92 0.02 2 1162 131 104 ASP HB3 H 2.78 0.02 2 1163 131 104 ASP C C 176.09 0.2 1 1164 131 104 ASP CA C 55.37 0.2 1 1165 131 104 ASP CB C 39.26 0.2 1 1166 131 104 ASP N N 127.44 0.2 1 1167 132 105 GLY H H 8.97 0.02 1 1168 132 105 GLY HA2 H 4.09 0.02 2 1169 132 105 GLY HA3 H 3.55 0.02 2 1170 132 105 GLY C C 173.13 0.2 1 1171 132 105 GLY CA C 45.23 0.2 1 1172 132 105 GLY N N 103.82 0.2 1 1173 133 106 GLU H H 7.72 0.02 1 1174 133 106 GLU HA H 4.72 0.02 1 1175 133 106 GLU HB2 H 1.98 0.02 2 1176 133 106 GLU HB3 H 1.88 0.02 2 1177 133 106 GLU HG2 H 2.19 0.02 2 1178 133 106 GLU HG3 H 2.11 0.02 2 1179 133 106 GLU C C 174.94 0.2 1 1180 133 106 GLU CA C 53.77 0.2 1 1181 133 106 GLU CB C 32.82 0.2 1 1182 133 106 GLU CG C 35.95 0.2 1 1183 133 106 GLU N N 120.20 0.2 1 1184 134 107 VAL H H 8.90 0.02 1 1185 134 107 VAL HA H 3.76 0.02 1 1186 134 107 VAL HB H 1.99 0.02 1 1187 134 107 VAL HG1 H 1.00 0.02 2 1188 134 107 VAL HG2 H 0.82 0.02 2 1189 134 107 VAL C C 175.34 0.2 1 1190 134 107 VAL CA C 64.23 0.2 1 1191 134 107 VAL CB C 31.16 0.2 1 1192 134 107 VAL CG1 C 22.67 0.2 2 1193 134 107 VAL CG2 C 22.29 0.2 2 1194 134 107 VAL N N 125.99 0.2 1 1195 135 108 LYS H H 9.25 0.02 1 1196 135 108 LYS HA H 4.81 0.02 1 1197 135 108 LYS HB2 H 1.73 0.02 2 1198 135 108 LYS HB3 H 1.67 0.02 2 1199 135 108 LYS HD2 H 1.72 0.02 2 1200 135 108 LYS HD3 H 1.66 0.02 2 1201 135 108 LYS HE2 H 3.21 0.02 2 1202 135 108 LYS HE3 H 3.21 0.02 2 1203 135 108 LYS HG2 H 1.81 0.02 2 1204 135 108 LYS HG3 H 1.81 0.02 2 1205 135 108 LYS C C 174.39 0.2 1 1206 135 108 LYS CA C 54.74 0.2 1 1207 135 108 LYS CB C 34.69 0.2 1 1208 135 108 LYS CD C 28.52 0.2 1 1209 135 108 LYS CE C 42.53 0.2 1 1210 135 108 LYS CG C 24.50 0.2 1 1211 135 108 LYS N N 126.06 0.2 1 1212 136 109 LEU H H 7.69 0.02 1 1213 136 109 LEU HA H 4.82 0.02 1 1214 136 109 LEU HB2 H 1.33 0.02 2 1215 136 109 LEU HB3 H 1.09 0.02 2 1216 136 109 LEU HD1 H 0.42 0.02 2 1217 136 109 LEU HD2 H 0.11 0.02 2 1218 136 109 LEU HG H 1.17 0.02 1 1219 136 109 LEU C C 172.45 0.2 1 1220 136 109 LEU CA C 53.25 0.2 1 1221 136 109 LEU CB C 47.80 0.2 1 1222 136 109 LEU CD1 C 25.18 0.2 2 1223 136 109 LEU CD2 C 27.14 0.2 2 1224 136 109 LEU CG C 26.49 0.2 1 1225 136 109 LEU N N 116.67 0.2 1 1226 137 110 LYS H H 9.17 0.02 1 1227 137 110 LYS HA H 5.05 0.02 1 1228 137 110 LYS HB2 H 1.48 0.02 2 1229 137 110 LYS HB3 H 1.48 0.02 2 1230 137 110 LYS HD2 H 1.42 0.02 2 1231 137 110 LYS HD3 H 1.42 0.02 2 1232 137 110 LYS HE2 H 2.65 0.02 2 1233 137 110 LYS HE3 H 2.65 0.02 2 1234 137 110 LYS HG2 H 1.14 0.02 2 1235 137 110 LYS HG3 H 1.14 0.02 2 1236 137 110 LYS C C 172.76 0.2 1 1237 137 110 LYS CA C 54.09 0.2 1 1238 137 110 LYS CB C 36.56 0.2 1 1239 137 110 LYS CD C 30.01 0.2 1 1240 137 110 LYS CE C 41.82 0.2 1 1241 137 110 LYS CG C 24.55 0.2 1 1242 137 110 LYS N N 117.05 0.2 1 1243 138 111 LEU H H 9.40 0.02 1 1244 138 111 LEU HA H 5.25 0.02 1 1245 138 111 LEU HB2 H 1.47 0.02 2 1246 138 111 LEU HB3 H 0.98 0.02 2 1247 138 111 LEU HD1 H -0.18 0.02 2 1248 138 111 LEU HD2 H -1.00 0.02 2 1249 138 111 LEU HG H 0.77 0.02 1 1250 138 111 LEU C C 176.47 0.2 1 1251 138 111 LEU CA C 52.23 0.2 1 1252 138 111 LEU CB C 42.81 0.2 1 1253 138 111 LEU CD1 C 23.04 0.2 2 1254 138 111 LEU CD2 C 21.92 0.2 2 1255 138 111 LEU CG C 25.65 0.2 1 1256 138 111 LEU N N 121.80 0.2 1 1257 139 112 ILE H H 9.08 0.02 1 1258 139 112 ILE HA H 5.42 0.02 1 1259 139 112 ILE HB H 1.87 0.02 1 1260 139 112 ILE HD1 H 0.82 0.02 1 1261 139 112 ILE HG12 H 1.49 0.02 2 1262 139 112 ILE HG13 H 1.18 0.02 2 1263 139 112 ILE HG2 H 0.94 0.02 1 1264 139 112 ILE C C 175.71 0.2 1 1265 139 112 ILE CA C 59.17 0.2 1 1266 139 112 ILE CB C 41.01 0.2 1 1267 139 112 ILE CD1 C 13.44 0.2 1 1268 139 112 ILE CG1 C 26.68 0.2 1 1269 139 112 ILE CG2 C 17.35 0.2 1 1270 139 112 ILE N N 120.35 0.2 1 1271 140 113 ARG H H 8.55 0.02 1 1272 140 113 ARG HA H 3.94 0.02 1 1273 140 113 ARG HB2 H 0.78 0.02 2 1274 140 113 ARG HB3 H 0.78 0.02 2 1275 140 113 ARG C C 176.03 0.2 1 1276 140 113 ARG CA C 56.18 0.2 1 1277 140 113 ARG CB C 30.77 0.2 1 1278 140 113 ARG CD C 43.00 0.2 1 1279 140 113 ARG CG C 26.17 0.2 1 1280 140 113 ARG N N 127.71 0.2 1 1281 141 114 GLY H H 8.53 0.02 1 1282 141 114 GLY HA2 H 4.00 0.02 2 1283 141 114 GLY HA3 H 3.82 0.02 2 1284 141 114 GLY C C 172.65 0.2 1 1285 141 114 GLY CA C 45.10 0.2 1 1286 141 114 GLY N N 111.41 0.2 1 1287 142 115 ILE H H 7.64 0.02 1 1288 142 115 ILE HA H 4.04 0.02 1 1289 142 115 ILE HB H 1.80 0.02 1 1290 142 115 ILE HD1 H 0.77 0.02 1 1291 142 115 ILE HG12 H 1.28 0.02 2 1292 142 115 ILE HG13 H 1.02 0.02 2 1293 142 115 ILE HG2 H 0.81 0.02 1 1294 142 115 ILE CA C 62.67 0.2 1 1295 142 115 ILE CB C 39.36 0.2 1 1296 142 115 ILE CD1 C 13.81 0.2 1 1297 142 115 ILE CG1 C 26.86 0.2 1 1298 142 115 ILE CG2 C 17.82 0.2 1 1299 142 115 ILE N N 123.41 0.2 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe $NMRView stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HCCH-TOCSY' 13C/15N_F1,F2-filtered_NOESY 13C/15N_F1,F2-filtered_TOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MxiD(553-570) _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 1 553 1 SER H H 8.38 0.02 1 2 553 1 SER HA H 4.42 0.02 1 3 553 1 SER HB2 H 3.87 0.02 2 4 553 1 SER HB3 H 3.84 0.02 2 5 554 2 GLU H H 8.73 0.02 1 6 554 2 GLU HA H 4.34 0.02 1 7 554 2 GLU HB2 H 2.12 0.02 2 8 554 2 GLU HB3 H 1.98 0.02 2 9 554 2 GLU HG2 H 2.32 0.02 2 10 554 2 GLU HG3 H 2.26 0.02 2 11 555 3 THR H H 8.01 0.02 1 12 555 3 THR HA H 3.94 0.02 1 13 555 3 THR HB H 4.94 0.02 1 14 555 3 THR HG2 H 1.03 0.02 1 15 556 4 THR H H 8.74 0.02 1 16 556 4 THR HA H 3.73 0.02 1 17 556 4 THR HB H 4.44 0.02 1 18 556 4 THR HG2 H 1.11 0.02 1 19 557 5 LEU H H 8.74 0.02 1 20 557 5 LEU HA H 4.23 0.02 1 21 557 5 LEU HB2 H 1.58 0.02 2 22 557 5 LEU HB3 H 1.55 0.02 2 23 557 5 LEU HD1 H 0.88 0.02 2 24 557 5 LEU HD2 H 0.81 0.02 2 25 557 5 LEU HG H 1.47 0.02 1 26 558 6 LEU H H 8.31 0.02 1 27 558 6 LEU HA H 4.53 0.02 1 28 558 6 LEU HB2 H 1.18 0.02 2 29 558 6 LEU HB3 H 1.18 0.02 2 30 558 6 LEU HD1 H 0.32 0.02 2 31 558 6 LEU HD2 H 0.01 0.02 2 32 558 6 LEU HG H 0.60 0.02 1 33 559 7 GLU H H 7.63 0.02 1 34 559 7 GLU HA H 4.31 0.02 1 35 559 7 GLU HB2 H 1.97 0.02 2 36 559 7 GLU HB3 H 1.91 0.02 2 37 559 7 GLU HG2 H 2.13 0.02 2 38 559 7 GLU HG3 H 2.13 0.02 2 39 560 8 ASP H H 7.08 0.02 1 40 560 8 ASP HA H 3.32 0.02 1 41 560 8 ASP HB2 H 2.74 0.02 2 42 560 8 ASP HB3 H 2.68 0.02 2 43 561 9 GLU H H 8.58 0.02 1 44 561 9 GLU HA H 3.75 0.02 1 45 561 9 GLU HB2 H 2.16 0.02 2 46 561 9 GLU HB3 H 2.16 0.02 2 47 561 9 GLU HG2 H 2.56 0.02 2 48 561 9 GLU HG3 H 2.56 0.02 2 49 562 10 LYS H H 8.10 0.02 1 50 562 10 LYS HA H 3.99 0.02 1 51 562 10 LYS HB2 H 1.83 0.02 2 52 562 10 LYS HB3 H 1.74 0.02 2 53 562 10 LYS HG2 H 1.42 0.02 2 54 562 10 LYS HG3 H 1.38 0.02 2 55 563 11 SER H H 8.47 0.02 1 56 563 11 SER HA H 4.17 0.02 1 57 563 11 SER HB2 H 3.82 0.02 2 58 563 11 SER HB3 H 3.82 0.02 2 59 564 12 LEU H H 7.76 0.02 1 60 564 12 LEU HA H 3.98 0.02 1 61 564 12 LEU HB2 H 2.07 0.02 2 62 564 12 LEU HB3 H 1.33 0.02 2 63 564 12 LEU HD1 H 0.64 0.02 2 64 564 12 LEU HD2 H 0.26 0.02 2 65 564 12 LEU HG H 1.18 0.02 1 66 565 13 VAL H H 8.56 0.02 1 67 565 13 VAL HA H 3.42 0.02 1 68 565 13 VAL HB H 2.16 0.02 1 69 565 13 VAL HG1 H 1.18 0.02 2 70 565 13 VAL HG2 H 0.98 0.02 2 71 566 14 SER H H 8.02 0.02 1 72 566 14 SER HA H 4.20 0.02 1 73 566 14 SER HB2 H 3.94 0.02 2 74 566 14 SER HB3 H 3.94 0.02 2 75 567 15 TYR H H 7.84 0.02 1 76 567 15 TYR HA H 4.03 0.02 1 77 567 15 TYR HB2 H 3.13 0.02 2 78 567 15 TYR HB3 H 2.93 0.02 2 79 567 15 TYR HD1 H 6.85 0.02 3 80 567 15 TYR HD2 H 6.85 0.02 3 81 567 15 TYR HE1 H 6.78 0.02 3 82 567 15 TYR HE2 H 6.78 0.02 3 83 568 16 LEU H H 8.09 0.02 1 84 568 16 LEU HA H 4.13 0.02 1 85 568 16 LEU HB2 H 1.72 0.02 2 86 568 16 LEU HB3 H 1.72 0.02 2 87 568 16 LEU HD1 H 0.78 0.02 2 88 568 16 LEU HD2 H 0.17 0.02 2 89 568 16 LEU HG H 1.35 0.02 1 90 569 17 ASN H H 7.68 0.02 1 91 569 17 ASN HA H 4.66 0.02 1 92 569 17 ASN HB2 H 2.91 0.02 2 93 569 17 ASN HB3 H 2.65 0.02 2 94 569 17 ASN HD21 H 7.59 0.02 2 95 569 17 ASN HD22 H 6.96 0.02 2 96 570 18 TYR H H 7.47 0.02 1 97 570 18 TYR HA H 4.32 0.02 1 98 570 18 TYR HB2 H 2.96 0.02 2 99 570 18 TYR HB3 H 2.96 0.02 2 100 570 18 TYR HD1 H 7.09 0.02 3 101 570 18 TYR HD2 H 7.09 0.02 3 102 570 18 TYR HE1 H 6.85 0.02 3 103 570 18 TYR HE2 H 6.85 0.02 3 104 570 19 ACE H21 H 2.05 0.02 1 105 570 19 ACE H22 H 2.05 0.02 1 106 570 19 ACE H23 H 2.05 0.02 1 stop_ save_