data_15778 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the tyrosine-O-sulfated C5a receptor N-terminus in complex with the immune evasive protein CHIPS. ; _BMRB_accession_number 15778 _BMRB_flat_file_name bmr15778.str _Entry_type new _Submission_date 2008-05-16 _Accession_date 2008-05-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemotaxis Inhibitory Protein of Staphylococcus Aureus (CHIPS) complexed to the N-terminus (7-28) of the C5aR receptor.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ippel Johannes H. . 2 Bunschoten Anton . . 3 Kemmink Johan . . 4 Liskamp Rob . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 720 "13C chemical shifts" 416 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'update entity/assembly name' 2009-04-30 update BMRB 'complete entry citation' 2009-04-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the tyrosine-sulfated C5a receptor N-terminus in complex with chemotaxis inhibitory protein of Staphylococcus aureus' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19251703 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ippel Johannes H. . 2 'de Haas' Carla J.C. . 3 Bunschoten Anton . . 4 'van Strijp' Jos A.G. . 5 Kruijtzer John A.W. . 6 Liskamp Rob M.J. . 7 Kemmink Johan . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 284 _Journal_issue 18 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12363 _Page_last 12372 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CHIPS-C5aR(P7-28S) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CHIPS protein' $entity_1 'C5aR(P7-28S) peptide' $entity_2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'CHIPS blocks binding of C5a to its C5aR receptor' 'Immuno-evasive inhibition of neutrophils' stop_ _Database_query_date . _Details 'Complex between CHIPS protein and C5aR(P7-28S) peptide.' save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'CHIPS protein' _Molecular_mass 10476.059 _Mol_thiol_state 'not present' loop_ _Biological_function 'Inhibitor of C5a-activated immunoresponse' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 91 _Mol_residue_sequence ; NSGLPTTLGKLDERLRNYLK KGTKNSAQFEKMVILTENKG YYTVYLNTPLAEDRKNVELL GKMYKTYFFKKGESKSSYVI NGPGKTNEYAY ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 SER 3 GLY 4 LEU 5 PRO 6 THR 7 THR 8 LEU 9 GLY 10 LYS 11 LEU 12 ASP 13 GLU 14 ARG 15 LEU 16 ARG 17 ASN 18 TYR 19 LEU 20 LYS 21 LYS 22 GLY 23 THR 24 LYS 25 ASN 26 SER 27 ALA 28 GLN 29 PHE 30 GLU 31 LYS 32 MET 33 VAL 34 ILE 35 LEU 36 THR 37 GLU 38 ASN 39 LYS 40 GLY 41 TYR 42 TYR 43 THR 44 VAL 45 TYR 46 LEU 47 ASN 48 THR 49 PRO 50 LEU 51 ALA 52 GLU 53 ASP 54 ARG 55 LYS 56 ASN 57 VAL 58 GLU 59 LEU 60 LEU 61 GLY 62 LYS 63 MET 64 TYR 65 LYS 66 THR 67 TYR 68 PHE 69 PHE 70 LYS 71 LYS 72 GLY 73 GLU 74 SER 75 LYS 76 SER 77 SER 78 TYR 79 VAL 80 ILE 81 ASN 82 GLY 83 PRO 84 GLY 85 LYS 86 THR 87 ASN 88 GLU 89 TYR 90 ALA 91 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 1XEE "Solution Structure Of The Chemotaxis Inhibitory Protein Of Staphylococcus Aureus" 98.90 91 100.00 100.00 1.85e-55 PDB 2K3U "Structure Of The Tyrosine-Sulfated C5a Receptor N-Terminus In Complex With The Immune Evasion Protein Chips." 98.90 91 100.00 100.00 1.85e-55 DBJ BAB43029 "hypothetical protein [Staphylococcus aureus subsp. aureus N315]" 100.00 149 97.80 100.00 1.01e-55 DBJ BAF68149 "chemotaxis-inhibiting protein CHIPS [Staphylococcus aureus subsp. aureus str. Newman]" 100.00 149 100.00 100.00 1.13e-56 DBJ BAR09439 "chemotaxis-inhibiting protein Chips [Staphylococcus aureus subsp. aureus]" 100.00 149 100.00 100.00 1.13e-56 DBJ BAR12163 "chemotaxis-inhibiting protein Chips [Staphylococcus aureus subsp. aureus]" 100.00 149 100.00 100.00 1.13e-56 EMBL CAG41022 "chemotaxis-inhibiting protein CHIPS [Staphylococcus aureus subsp. aureus MRSA252]" 100.00 149 100.00 100.00 1.13e-56 EMBL CAQ06479 "chemotaxis-inhibiting protein CHIPS [Staphylococcus intermedius]" 100.00 149 100.00 100.00 1.13e-56 EMBL CBX35158 "chemotaxis inhibitory protein (CHIPS) [Staphylococcus aureus subsp. aureus ECT-R 2]" 100.00 149 97.80 100.00 1.01e-55 EMBL CCG16570 "chemotaxis-inhibiting protein CHIPS [Staphylococcus aureus subsp. aureus HO 5096 0412]" 100.00 149 100.00 100.00 1.13e-56 EMBL CDP41562 "Chemotaxis-inhibiting protein CHIPS, phage associated [Staphylococcus aureus subsp. aureus]" 100.00 104 100.00 100.00 2.51e-56 GB AAQ14339 "chemotaxis-inhibiting protein CHIPS [Staphylococcus aureus subsp. aureus str. Newman]" 100.00 149 100.00 100.00 1.13e-56 GB ABD22075 "chemotaxis-inhibiting protein CHIPS [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 100.00 149 100.00 100.00 1.13e-56 GB ABD31214 "conserved hypothetical phage protein [Staphylococcus aureus subsp. aureus NCTC 8325]" 100.00 149 100.00 100.00 1.26e-56 GB ABF73223 "chemotaxis-inhibiting protein CHIPS [Staphylococcus phage phiNM3]" 100.00 149 100.00 100.00 1.13e-56 GB ABQ49784 "hypothetical protein SaurJH9_2000 [Staphylococcus aureus subsp. aureus JH9]" 100.00 149 100.00 100.00 1.13e-56 REF NP_835578 "hypothetical protein SA1755 [Staphylococcus phage phiN315]" 100.00 149 97.80 100.00 1.01e-55 REF WP_000727643 "chemotaxis inhibitory protein [Staphylococcus aureus]" 100.00 149 100.00 100.00 1.26e-56 REF WP_000727645 "chemotaxis inhibitory protein [Staphylococcus aureus]" 100.00 149 97.80 100.00 1.01e-55 REF WP_000727649 "chemotaxis inhibitory protein [Staphylococcus aureus]" 100.00 149 100.00 100.00 1.13e-56 REF WP_000727650 "chemotaxis protein [Staphylococcus aureus]" 100.00 149 98.90 98.90 2.04e-55 SP A6QIG7 "RecName: Full=Chemotaxis inhibitory protein; AltName: Full=CHIPS; Flags: Precursor" 100.00 149 100.00 100.00 1.13e-56 SP Q2FFF7 "RecName: Full=Chemotaxis inhibitory protein; AltName: Full=CHIPS; Flags: Precursor" 100.00 149 100.00 100.00 1.13e-56 SP Q2FWV5 "RecName: Full=Chemotaxis inhibitory protein; AltName: Full=CHIPS; Flags: Precursor" 100.00 149 100.00 100.00 1.26e-56 SP Q6GFB3 "RecName: Full=Chemotaxis inhibitory protein; AltName: Full=CHIPS; Flags: Precursor" 100.00 149 100.00 100.00 1.13e-56 SP Q99SU8 "RecName: Full=Chemotaxis inhibitory protein; AltName: Full=CHIPS; Flags: Precursor" 100.00 149 97.80 100.00 1.01e-55 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'C5aR(P7-28S) peptide' _Molecular_mass 2710.827 _Mol_thiol_state 'not present' loop_ _Biological_function 'Peptide derived from the extracellular N-terminus of the human C5aR (CD88) receptor' stop_ _Details 'Ambiguous conformational states in slow exchange are present for residues Pro25-Val26-Asp27-Lys28 of the C5aR(P7-28S) peptide when present in the complex, probably caused by cis-trans isomerization at Pro25. The ratio of the two slowly exchanging conformers is about 1:1. Chemical shifts of residues in Conformer A are attributed to residues 25-28. Chemical shifts of Conformer B are described by residues 125-128 (or 25'-28') and are similar to that of residues (25-28) of conformer A. Residues 25-28 of the C5aR(P7-28S) peptide are not in direct contact to the CHIPS protein, according to experimental NMR data, and do not contribute to specific binding properties of the CHIPS complex.' _Residue_count 22 _Mol_residue_sequence ; XTPDXGHXDDKDTLDLNTPV DX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 7 THR_ACE 2 8 THR 3 9 PRO 4 10 ASP 5 11 TYS 6 12 GLY 7 13 HIS 8 14 TYS 9 15 ASP 10 16 ASP 11 17 LYS 12 18 ASP 13 19 THR 14 20 LEU 15 21 ASP 16 22 LEU 17 23 ASN 18 24 THR 19 25 PRO 20 26 VAL 21 27 ASP 22 28 LYS_NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 2K3U "Structure Of The Tyrosine-Sulfated C5a Receptor N-Terminus In Complex With The Immune Evasion Protein Chips" 90.91 24 100.00 100.00 1.21e-01 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_TYS _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'SULFONATED TYROSINE' _BMRB_code . _PDB_code TYS _Standard_residue_derivative TYS _Molecular_mass 261.252 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 21:08:36 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N N 0 . ? CA CA C S 0 . ? CB CB C N 0 . ? CG CG C N 0 . ? CD1 CD1 C N 0 . ? CD2 CD2 C N 0 . ? CE1 CE1 C N 0 . ? CE2 CE2 C N 0 . ? CZ CZ C N 0 . ? OH OH O N 0 . ? S S S N 0 . ? O1 O1 O N 0 . ? O2 O2 O N 0 . ? O3 O3 O N 0 . ? C C C N 0 . ? O O O N 0 . ? OXT OXT O N 0 . ? H H H N 0 . ? HN2 HN2 H N 0 . ? HA HA H N 0 . ? HB2 HB2 H N 0 . ? HB3 HB3 H N 0 . ? HD1 HD1 H N 0 . ? HD2 HD2 H N 0 . ? HE1 HE1 H N 0 . ? HE2 HE2 H N 0 . ? HO3 HO3 H N 0 . ? HXT HXT H N 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 SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH S ? ? DOUB S O1 ? ? DOUB S O2 ? ? SING S O3 ? ? SING O3 HO3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_LYS_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common L-LYSINAMIDE _Abbreviation_common LYS-NH2 _BMRB_code LYS_NH2 _PDB_code . _Standard_residue_derivative LYS loop_ _Mol_label _Residue_seq_code $entity_2 22 stop_ _Molecular_mass . _Mol_paramagnetic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N . N . 0 . ? NT . N . 0 . ? CA . C . 0 . ? C . C . 0 . ? O . O . 0 . ? CB . C . 0 . ? CG . C . 0 . ? CD . C . 0 . ? CE . C . 0 . ? NZ . N . 1 . ? H . H . 0 . ? HA . H . 0 . ? HB2 . H . 0 . ? HB3 . H . 0 . ? HG2 . H . 0 . ? HG3 . H . 0 . ? HD2 . H . 0 . ? HD3 . H . 0 . ? HE2 . H . 0 . ? HE3 . H . 0 . ? HZ1 . H . 0 . ? HZ2 . H . 0 . ? HZ3 . H . 0 . ? HT1 . H . 0 . ? HT2 . 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 SING N CA ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE NZ ? ? SING CE HE2 ? ? SING CE HE3 ? ? SING NZ HZ1 ? ? SING NZ HZ2 ? ? SING NZ HZ3 ? ? SING NT C ? ? SING NT HT1 ? ? SING NT HT2 ? ? 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_1 . . . . . . $entity_2 . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $entity_1 'recombinant technology' . . . BL21 DE3 'pRSET B' 'For details see: P.J. Haas et al., J Mol Biol (2005) 353, 859-872.' $entity_2 'chemical synthesis' . . . . . . 'Fmoc/tBu-based peptide synthesis. O-sulfated tyrosines 11 and 14 were introduced as Fmoc-2-chlorotrityl protected building blocks.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Titrated 1:1 complex of uniformly [15N]-labelled CHIPS and unlabelled peptide C5aR(P7-28S). pH of the sample is buffered at pH 6.5.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-99% 15N]' $entity_2 0.5 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Titrated 1:1 complex of uniformly labelled [13C,15N] CHIPS and unlabelled C5aR(P7-28S) peptide. pH of the sample is buffered at 6.5.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-99% 13C; U-99% 15N]' $entity_2 1.0 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.1 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 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_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.112 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 'chemical shift assignment' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.3.2 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'peak picking' 'chemical shift assignment' stop_ _Details 'NEASY used for peak-picking and assignment.' save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' 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_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure solution' 'geometry optimization' stop_ _Details . save_ save_Yasara _Saveframe_category software _Name Yasara _Version 'Yasara Structure 8.3.3/WHATIF' loop_ _Vendor _Address _Electronic_address 'Krieger and Vriend' . http://www.yasara.org stop_ loop_ _Task 'structure solution' refinement stop_ _Details 'YASARA is a molecular-graphics, molecular-modeling and molecular-simulation program. The software uses a self-parametrizing AMBER-based forcefield, utilising AM1 derived atom charges for accurate MD calculations on a wide variety of different molecules.' save_ save_ShiftCalc _Saveframe_category software _Name ShiftCalc _Version 2004 loop_ _Vendor _Address _Electronic_address 'Williamson and Refaee' . http://nmr.group.shef.ac.uk/NMR/mainpage.html stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ save_Paces _Saveframe_category software _Name Paces _Version . loop_ _Vendor _Address _Electronic_address '(PACES) Coggins and Zhou' . http://152.16.14.71/paces/ stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'PACES is a program for assigning protein backbone NMR resonances in a semi-automated manner, using information available from triple-resonance NMR experiments. Data can be supplied either via peaklists or a spin system table, and PACES analyzes that information to produce a set of possible assignments. The PACES search algorithm is unique in that it exhaustively examines all possible assignments in order to arrive at its set of possible answers.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'triple [1H,13C,15N] probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details 'triple [1H,13C,15N] probe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'triple [1H,13C,15N] cryogenic probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HBHACBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHACBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_3D_COCA(HN)_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D COCA(HN)' _Sample_label $sample_2 save_ save_3D-CNH-NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-CNH-NOESY _Sample_label $sample_2 save_ save_2D-HBHD_aromatic_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D-HBHD aromatic' _Sample_label $sample_2 save_ save_2D-HBHE_aromatic_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D-HBHE aromatic' _Sample_label $sample_2 save_ save_2D-CBHD_aromatic_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D-CBHD aromatic' _Sample_label $sample_2 save_ save_2D-CBHE_aromatic_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D-CBHE aromatic' _Sample_label $sample_2 save_ save_3D_HNHA_26 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_HNHB_27 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 1 K pH 6.5 0.1 pH pressure 1 . atm 'ionic strength' 20 . mM stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 1 K pH 6.5 0.1 pH pressure 1 . atm 'ionic strength' 20 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) not similar to the experimental sample tube' parallel 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect cylindrical 'separate tube (no insert) not similar to the experimental sample tube' parallel 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a indirect cylindrical 'separate tube (no insert) not similar to the experimental sample tube' parallel 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_1 _Saveframe_category assigned_chemical_shifts _Details 'Error limits are mainly determined by the small variations between different spectra used for assignment. Relative large error limits for 15N and 13C chemical shifts are caused by the limiting digital resolution of the indirect 13C and 15N spectral axis. Note that NMR assignments of the CHIPS protein are complete for 1H, 13C and 15N resonances, except for the lysine HZ and NZ resonances. The list also contains near-complete proton assignments for the unlabelled peptide C5aR(P7-28S) in the complex. For the peptide part the chemical shifts are based on 900 MHz NMR spectra. Chemical shifts for residues Pro25-Lys28 of the peptide conformer A have been reported as residues 25-28. Corresponding chemical shifts of conformer B in the same sequence region are similar and are not reported here. Floating assignments for proton resonances are indicated in the related PDB entry in the B-factor column. A B-factor value of 50.00 indicates that these methyl/methylene proton pairs have not been stereospecifically assigned and have to be treated as ambiguous chemical shifts. A B-factor value of 75.00 in the corresponding PDB coordinates indicates that the NOE assignment for the proton pairs have been swapped during the calculation, indicating a reverse chemical shift assignment for the two given protons.' loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D COCA(HN)' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'CHIPS protein' _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 31 1 ASN HA H 4.073 0.029 1 2 31 1 ASN HB2 H 2.833 0.020 2 3 31 1 ASN HB3 H 2.792 0.020 2 4 31 1 ASN HD21 H 7.746 0.001 2 5 31 1 ASN HD22 H 7.008 0.005 2 6 31 1 ASN C C 175.511 0.000 1 7 31 1 ASN CA C 53.614 0.061 1 8 31 1 ASN CB C 40.529 0.000 1 9 31 1 ASN CG C 176.954 0.000 1 10 31 1 ASN ND2 N 113.096 0.057 1 11 32 2 SER HA H 4.469 0.016 1 12 32 2 SER HB2 H 3.917 0.004 2 13 32 2 SER HB3 H 3.917 0.004 2 14 32 2 SER C C 174.865 0.038 1 15 32 2 SER CA C 58.680 0.046 1 16 32 2 SER CB C 63.805 0.000 1 17 33 3 GLY H H 8.513 0.005 1 18 33 3 GLY HA2 H 3.972 0.002 2 19 33 3 GLY HA3 H 3.972 0.002 2 20 33 3 GLY C C 173.735 0.073 1 21 33 3 GLY CA C 45.132 0.005 1 22 33 3 GLY N N 110.526 0.058 1 23 34 4 LEU H H 8.145 0.004 1 24 34 4 LEU HA H 4.599 0.003 1 25 34 4 LEU HB2 H 1.647 0.006 2 26 34 4 LEU HB3 H 1.519 0.003 2 27 34 4 LEU HD1 H 0.968 0.001 1 28 34 4 LEU HD2 H 0.931 0.004 1 29 34 4 LEU HG H 1.698 0.004 1 30 34 4 LEU C C 175.201 0.000 1 31 34 4 LEU CA C 53.002 0.057 1 32 34 4 LEU CB C 41.772 0.059 1 33 34 4 LEU CD1 C 25.451 0.029 1 34 34 4 LEU CD2 C 23.467 0.112 1 35 34 4 LEU CG C 27.110 0.013 1 36 34 4 LEU N N 122.423 0.065 1 37 35 5 PRO HA H 4.551 0.005 1 38 35 5 PRO HB2 H 2.233 0.003 2 39 35 5 PRO HB3 H 1.819 0.004 2 40 35 5 PRO HD2 H 3.869 0.005 2 41 35 5 PRO HD3 H 3.567 0.007 2 42 35 5 PRO HG2 H 1.947 0.005 2 43 35 5 PRO HG3 H 1.947 0.005 2 44 35 5 PRO C C 176.487 0.028 1 45 35 5 PRO CA C 62.771 0.075 1 46 35 5 PRO CB C 32.488 0.007 1 47 35 5 PRO CD C 50.365 0.029 1 48 35 5 PRO CG C 27.576 0.057 1 49 36 6 THR H H 8.447 0.004 1 50 36 6 THR HA H 4.445 0.004 1 51 36 6 THR HB H 4.443 0.006 1 52 36 6 THR HG2 H 1.196 0.003 1 53 36 6 THR C C 174.231 0.026 1 54 36 6 THR CA C 61.727 0.047 1 55 36 6 THR CB C 69.213 0.084 1 56 36 6 THR CG2 C 21.640 0.026 1 57 36 6 THR N N 111.916 0.046 1 58 37 7 THR H H 7.303 0.004 1 59 37 7 THR HA H 5.232 0.004 1 60 37 7 THR HB H 4.497 0.008 1 61 37 7 THR HG2 H 1.146 0.003 1 62 37 7 THR C C 175.848 0.010 1 63 37 7 THR CA C 58.599 0.039 1 64 37 7 THR CB C 71.971 0.103 1 65 37 7 THR CG2 C 22.261 0.069 1 66 37 7 THR N N 110.288 0.141 1 67 38 8 LEU H H 9.065 0.007 1 68 38 8 LEU HA H 3.829 0.004 1 69 38 8 LEU HB2 H 2.151 0.005 2 70 38 8 LEU HB3 H 1.014 0.005 2 71 38 8 LEU HD1 H 0.843 0.003 1 72 38 8 LEU HD2 H 0.488 0.004 1 73 38 8 LEU HG H 1.419 0.005 1 74 38 8 LEU C C 177.964 0.029 1 75 38 8 LEU CA C 57.613 0.057 1 76 38 8 LEU CB C 41.058 0.024 1 77 38 8 LEU CD1 C 25.301 0.085 1 78 38 8 LEU CD2 C 22.004 0.073 1 79 38 8 LEU CG C 26.937 0.027 1 80 38 8 LEU N N 122.441 0.082 1 81 39 9 GLY H H 8.753 0.006 1 82 39 9 GLY HA2 H 3.969 0.005 2 83 39 9 GLY HA3 H 3.769 0.007 2 84 39 9 GLY C C 176.615 0.000 1 85 39 9 GLY CA C 47.314 0.024 1 86 39 9 GLY N N 104.356 0.008 1 87 40 10 LYS H H 7.341 0.007 1 88 40 10 LYS HA H 4.241 0.004 1 89 40 10 LYS HB2 H 1.819 0.003 2 90 40 10 LYS HB3 H 1.819 0.003 2 91 40 10 LYS HD2 H 1.706 0.002 2 92 40 10 LYS HD3 H 1.706 0.002 2 93 40 10 LYS HE2 H 2.984 0.005 2 94 40 10 LYS HE3 H 2.984 0.005 2 95 40 10 LYS HG2 H 1.541 0.003 2 96 40 10 LYS HG3 H 1.445 0.009 2 97 40 10 LYS C C 179.292 0.036 1 98 40 10 LYS CA C 58.108 0.083 1 99 40 10 LYS CB C 32.346 0.018 1 100 40 10 LYS CD C 28.403 0.000 1 101 40 10 LYS CE C 42.381 0.000 1 102 40 10 LYS CG C 25.221 0.035 1 103 40 10 LYS N N 120.741 0.010 1 104 41 11 LEU H H 8.033 0.004 1 105 41 11 LEU HA H 4.059 0.005 1 106 41 11 LEU HB2 H 1.751 0.004 2 107 41 11 LEU HB3 H 1.428 0.007 2 108 41 11 LEU HD1 H 0.816 0.003 1 109 41 11 LEU HD2 H 0.914 0.005 1 110 41 11 LEU HG H 1.620 0.003 1 111 41 11 LEU C C 177.253 0.017 1 112 41 11 LEU CA C 57.978 0.096 1 113 41 11 LEU CB C 41.760 0.043 1 114 41 11 LEU CD1 C 27.731 0.042 1 115 41 11 LEU CD2 C 22.814 0.015 1 116 41 11 LEU CG C 26.870 0.080 1 117 41 11 LEU N N 121.501 0.108 1 118 42 12 ASP H H 9.025 0.005 1 119 42 12 ASP HA H 4.045 0.004 1 120 42 12 ASP HB2 H 2.707 0.002 2 121 42 12 ASP HB3 H 2.454 0.005 2 122 42 12 ASP C C 176.536 0.001 1 123 42 12 ASP CA C 58.740 0.080 1 124 42 12 ASP CB C 44.783 0.055 1 125 42 12 ASP N N 119.776 0.011 1 126 43 13 GLU H H 7.253 0.007 1 127 43 13 GLU HA H 3.869 0.006 1 128 43 13 GLU HB2 H 2.167 0.006 2 129 43 13 GLU HB3 H 2.091 0.004 2 130 43 13 GLU HG2 H 2.396 0.004 2 131 43 13 GLU HG3 H 2.169 0.002 2 132 43 13 GLU C C 178.916 0.049 1 133 43 13 GLU CA C 59.511 0.084 1 134 43 13 GLU CB C 30.131 0.118 1 135 43 13 GLU CG C 36.002 0.045 1 136 43 13 GLU N N 116.304 0.051 1 137 44 14 ARG H H 7.234 0.002 1 138 44 14 ARG HA H 3.920 0.005 1 139 44 14 ARG HB2 H 1.863 0.004 2 140 44 14 ARG HB3 H 1.627 0.004 2 141 44 14 ARG HD2 H 3.146 0.009 2 142 44 14 ARG HD3 H 3.015 0.008 2 143 44 14 ARG HE H 7.417 0.000 1 144 44 14 ARG HG2 H 1.340 0.004 2 145 44 14 ARG HG3 H 1.218 0.012 2 146 44 14 ARG HH21 H 6.742 0.02 2 147 44 14 ARG C C 177.609 0.016 1 148 44 14 ARG CA C 58.607 0.125 1 149 44 14 ARG CB C 30.304 0.016 1 150 44 14 ARG CD C 43.224 0.145 1 151 44 14 ARG CG C 26.231 0.070 1 152 44 14 ARG N N 118.267 0.086 1 153 44 14 ARG NE N 83.805 0.1 1 154 44 14 ARG NH2 N 71.802 0.1 1 155 45 15 LEU H H 8.734 0.004 1 156 45 15 LEU HA H 3.809 0.004 1 157 45 15 LEU HB2 H 1.925 0.004 2 158 45 15 LEU HB3 H 1.450 0.003 2 159 45 15 LEU HD1 H 0.938 0.004 1 160 45 15 LEU HD2 H 0.911 0.003 1 161 45 15 LEU HG H 1.807 0.006 1 162 45 15 LEU C C 179.204 0.025 1 163 45 15 LEU CA C 58.248 0.069 1 164 45 15 LEU CB C 42.076 0.003 1 165 45 15 LEU CD1 C 27.245 0.011 1 166 45 15 LEU CD2 C 22.776 0.052 1 167 45 15 LEU CG C 27.094 0.099 1 168 45 15 LEU N N 117.856 0.003 1 169 46 16 ARG H H 8.280 0.004 1 170 46 16 ARG HA H 3.863 0.005 1 171 46 16 ARG HB2 H 1.932 0.005 2 172 46 16 ARG HB3 H 1.739 0.011 2 173 46 16 ARG HD2 H 3.299 0.005 2 174 46 16 ARG HD3 H 2.849 0.005 2 175 46 16 ARG HE H 9.533 0.003 1 176 46 16 ARG HG2 H 1.411 0.005 2 177 46 16 ARG HG3 H 1.411 0.005 2 178 46 16 ARG HH11 H 6.587 0.003 2 179 46 16 ARG HH21 H 6.229 0.005 2 180 46 16 ARG C C 179.432 0.020 1 181 46 16 ARG CA C 60.779 0.127 1 182 46 16 ARG CB C 29.824 0.027 1 183 46 16 ARG CD C 43.166 0.113 1 184 46 16 ARG CG C 29.796 0.033 1 185 46 16 ARG N N 115.954 0.022 1 186 46 16 ARG NE N 91.207 0.1 1 187 46 16 ARG NH1 N 71.535 0.1 2 188 46 16 ARG NH2 N 70.2 0.1 2 189 47 17 ASN H H 7.433 0.003 1 190 47 17 ASN HA H 4.458 0.003 1 191 47 17 ASN HB2 H 2.965 0.003 2 192 47 17 ASN HB3 H 2.864 0.003 2 193 47 17 ASN HD21 H 7.466 0.004 2 194 47 17 ASN HD22 H 7.056 0.007 2 195 47 17 ASN C C 177.657 0.032 1 196 47 17 ASN CA C 56.297 0.077 1 197 47 17 ASN CB C 38.540 0.022 1 198 47 17 ASN CG C 176.045 0.001 1 199 47 17 ASN N N 118.514 0.012 1 200 47 17 ASN ND2 N 112.729 0.011 1 201 48 18 TYR H H 8.945 0.004 1 202 48 18 TYR HA H 4.184 0.003 1 203 48 18 TYR HB2 H 3.406 0.007 2 204 48 18 TYR HB3 H 3.288 0.004 2 205 48 18 TYR HD1 H 7.015 0.005 3 206 48 18 TYR HD2 H 7.015 0.005 3 207 48 18 TYR HE1 H 6.868 0.014 3 208 48 18 TYR HE2 H 6.868 0.014 3 209 48 18 TYR C C 177.806 0.026 1 210 48 18 TYR CA C 58.651 0.070 1 211 48 18 TYR CB C 36.527 0.009 1 212 48 18 TYR CD1 C 131.269 0.1 1 213 48 18 TYR CE1 C 118.031 0.1 1 214 48 18 TYR N N 121.714 0.001 1 215 49 19 LEU H H 8.293 0.003 1 216 49 19 LEU HA H 3.410 0.004 1 217 49 19 LEU HB2 H 1.609 0.004 2 218 49 19 LEU HB3 H 1.049 0.005 2 219 49 19 LEU HD1 H 0.595 0.004 1 220 49 19 LEU HD2 H -1.144 0.005 1 221 49 19 LEU HG H 0.795 0.006 1 222 49 19 LEU C C 179.153 0.052 1 223 49 19 LEU CA C 57.822 0.060 1 224 49 19 LEU CB C 41.929 0.049 1 225 49 19 LEU CD1 C 25.388 0.045 1 226 49 19 LEU CD2 C 21.213 0.103 1 227 49 19 LEU CG C 25.527 0.034 1 228 49 19 LEU N N 119.284 0.138 1 229 50 20 LYS H H 7.322 0.005 1 230 50 20 LYS HA H 3.893 0.005 1 231 50 20 LYS HB2 H 1.949 0.010 2 232 50 20 LYS HB3 H 1.910 0.010 2 233 50 20 LYS HD2 H 1.689 0.003 2 234 50 20 LYS HD3 H 1.689 0.003 2 235 50 20 LYS HE2 H 2.972 0.004 2 236 50 20 LYS HE3 H 2.972 0.004 2 237 50 20 LYS HG2 H 1.551 0.010 2 238 50 20 LYS HG3 H 1.450 0.004 2 239 50 20 LYS C C 177.980 0.044 1 240 50 20 LYS CA C 59.104 0.100 1 241 50 20 LYS CB C 32.348 0.035 1 242 50 20 LYS CD C 29.276 0.000 1 243 50 20 LYS CE C 42.325 0.095 1 244 50 20 LYS CG C 24.995 0.032 1 245 50 20 LYS N N 117.005 0.108 1 246 51 21 LYS H H 7.435 0.003 1 247 51 21 LYS HA H 4.080 0.003 1 248 51 21 LYS HB2 H 1.313 0.006 2 249 51 21 LYS HB3 H 1.313 0.006 2 250 51 21 LYS HD2 H 1.285 0.005 2 251 51 21 LYS HD3 H 1.285 0.005 2 252 51 21 LYS HE2 H 2.843 0.003 2 253 51 21 LYS HE3 H 2.843 0.003 2 254 51 21 LYS HG2 H 1.169 0.003 2 255 51 21 LYS HG3 H 1.169 0.003 2 256 51 21 LYS C C 178.971 0.025 1 257 51 21 LYS CA C 57.418 0.049 1 258 51 21 LYS CB C 32.675 0.031 1 259 51 21 LYS CD C 28.494 0.049 1 260 51 21 LYS CE C 42.198 0.040 1 261 51 21 LYS CG C 24.641 0.076 1 262 51 21 LYS N N 115.946 0.013 1 263 52 22 GLY H H 8.290 0.004 1 264 52 22 GLY HA2 H 3.897 0.007 2 265 52 22 GLY HA3 H 4.181 0.007 2 266 52 22 GLY C C 173.610 0.019 1 267 52 22 GLY CA C 45.088 0.069 1 268 52 22 GLY N N 105.432 0.104 1 269 53 23 THR H H 7.148 0.004 1 270 53 23 THR HA H 4.838 0.008 1 271 53 23 THR HB H 4.328 0.003 1 272 53 23 THR HG1 H 3.620 0.002 1 273 53 23 THR HG2 H 0.241 0.003 1 274 53 23 THR C C 174.444 0.005 1 275 53 23 THR CA C 59.766 0.106 1 276 53 23 THR CB C 72.471 0.075 1 277 53 23 THR CG2 C 22.949 0.045 1 278 53 23 THR N N 107.608 0.031 1 279 54 24 LYS H H 8.414 0.003 1 280 54 24 LYS HA H 4.355 0.003 1 281 54 24 LYS HB2 H 1.885 0.001 2 282 54 24 LYS HB3 H 1.849 0.002 2 283 54 24 LYS HD2 H 1.709 0.004 2 284 54 24 LYS HD3 H 1.709 0.004 2 285 54 24 LYS HE2 H 3.029 0.004 2 286 54 24 LYS HE3 H 3.029 0.004 2 287 54 24 LYS HG2 H 1.571 0.001 2 288 54 24 LYS HG3 H 1.517 0.003 2 289 54 24 LYS C C 177.632 0.007 1 290 54 24 LYS CA C 57.393 0.030 1 291 54 24 LYS CB C 32.806 0.027 1 292 54 24 LYS CD C 28.859 0.115 1 293 54 24 LYS CE C 42.450 0.000 1 294 54 24 LYS CG C 24.918 0.064 1 295 54 24 LYS N N 118.924 0.101 1 296 55 25 ASN H H 7.823 0.003 1 297 55 25 ASN HA H 4.992 0.004 1 298 55 25 ASN HB2 H 2.888 0.003 2 299 55 25 ASN HB3 H 2.651 0.002 2 300 55 25 ASN HD21 H 7.535 0.004 2 301 55 25 ASN HD22 H 6.831 0.004 2 302 55 25 ASN C C 174.882 0.055 1 303 55 25 ASN CA C 51.540 0.019 1 304 55 25 ASN CB C 38.209 0.010 1 305 55 25 ASN CG C 177.634 0.000 1 306 55 25 ASN N N 116.576 0.003 1 307 55 25 ASN ND2 N 110.263 0.114 1 308 56 26 SER H H 8.557 0.007 1 309 56 26 SER HA H 4.145 0.003 1 310 56 26 SER HB2 H 3.780 0.005 2 311 56 26 SER HB3 H 3.726 0.013 2 312 56 26 SER C C 176.886 0.038 1 313 56 26 SER CA C 61.051 0.117 1 314 56 26 SER CB C 62.398 0.093 1 315 56 26 SER N N 118.968 0.145 1 316 57 27 ALA H H 8.133 0.003 1 317 57 27 ALA HA H 4.277 0.004 1 318 57 27 ALA HB H 1.490 0.004 1 319 57 27 ALA C C 177.779 0.001 1 320 57 27 ALA CA C 54.020 0.053 1 321 57 27 ALA CB C 18.258 0.030 1 322 57 27 ALA N N 125.334 0.084 1 323 58 28 GLN H H 7.113 0.003 1 324 58 28 GLN HA H 4.262 0.006 1 325 58 28 GLN HB2 H 2.090 0.004 2 326 58 28 GLN HB3 H 1.645 0.008 2 327 58 28 GLN HE21 H 7.163 0.004 2 328 58 28 GLN HE22 H 6.748 0.003 2 329 58 28 GLN HG2 H 2.296 0.004 2 330 58 28 GLN HG3 H 0.956 0.008 2 331 58 28 GLN C C 174.984 0.002 1 332 58 28 GLN CA C 56.272 0.066 1 333 58 28 GLN CB C 28.627 0.009 1 334 58 28 GLN CD C 179.597 0.004 1 335 58 28 GLN CG C 32.100 0.050 1 336 58 28 GLN N N 112.472 0.076 1 337 58 28 GLN NE2 N 112.434 0.037 1 338 59 29 PHE H H 7.361 0.009 1 339 59 29 PHE HA H 4.622 0.005 1 340 59 29 PHE HB2 H 2.992 0.004 2 341 59 29 PHE HB3 H 2.808 0.005 2 342 59 29 PHE HD1 H 7.153 0.004 3 343 59 29 PHE HD2 H 7.153 0.004 3 344 59 29 PHE HE1 H 7.212 0.006 3 345 59 29 PHE HE2 H 7.212 0.006 3 346 59 29 PHE HZ H 6.989 0.007 1 347 59 29 PHE C C 173.987 0.014 1 348 59 29 PHE CA C 59.534 0.050 1 349 59 29 PHE CB C 38.939 0.042 1 350 59 29 PHE CD1 C 131.9 0.1 1 351 59 29 PHE CE1 C 131.9 0.1 1 352 59 29 PHE CZ C 129.628 0.1 1 353 59 29 PHE N N 118.258 0.078 1 354 60 30 GLU H H 9.228 0.003 1 355 60 30 GLU HA H 4.479 0.005 1 356 60 30 GLU HB2 H 2.033 0.003 2 357 60 30 GLU HB3 H 2.033 0.003 2 358 60 30 GLU HG2 H 2.466 0.004 2 359 60 30 GLU HG3 H 2.284 0.003 2 360 60 30 GLU C C 176.282 0.022 1 361 60 30 GLU CA C 57.063 0.042 1 362 60 30 GLU CB C 33.512 0.017 1 363 60 30 GLU CG C 36.689 0.040 1 364 60 30 GLU N N 125.247 0.003 1 365 61 31 LYS H H 7.998 0.004 1 366 61 31 LYS HA H 5.074 0.007 1 367 61 31 LYS HB2 H 1.262 0.006 2 368 61 31 LYS HB3 H 1.099 0.005 2 369 61 31 LYS HD2 H 0.992 0.006 2 370 61 31 LYS HD3 H 0.880 0.005 2 371 61 31 LYS HE2 H 2.259 0.004 2 372 61 31 LYS HE3 H 2.088 0.008 2 373 61 31 LYS HG2 H 1.139 0.007 2 374 61 31 LYS HG3 H 0.739 0.004 2 375 61 31 LYS C C 172.325 0.016 1 376 61 31 LYS CA C 54.881 0.022 1 377 61 31 LYS CB C 35.683 0.022 1 378 61 31 LYS CD C 30.049 0.110 1 379 61 31 LYS CE C 41.443 0.075 1 380 61 31 LYS CG C 23.363 0.036 1 381 61 31 LYS N N 113.709 0.028 1 382 62 32 MET H H 9.051 0.006 1 383 62 32 MET HA H 5.630 0.004 1 384 62 32 MET HB2 H 1.242 0.004 2 385 62 32 MET HB3 H 0.859 0.005 2 386 62 32 MET HE H 2.000 0.004 1 387 62 32 MET HG2 H 2.419 0.006 2 388 62 32 MET HG3 H 2.102 0.006 2 389 62 32 MET C C 172.898 0.013 1 390 62 32 MET CA C 53.043 0.005 1 391 62 32 MET CB C 35.214 0.059 1 392 62 32 MET CE C 19.540 0.044 1 393 62 32 MET CG C 31.968 0.034 1 394 62 32 MET N N 118.635 0.132 1 395 63 33 VAL H H 9.186 0.003 1 396 63 33 VAL HA H 4.700 0.004 1 397 63 33 VAL HB H 1.776 0.004 1 398 63 33 VAL HG1 H 0.756 0.003 2 399 63 33 VAL HG2 H 0.249 0.004 2 400 63 33 VAL C C 174.133 0.006 1 401 63 33 VAL CA C 61.351 0.065 1 402 63 33 VAL CB C 34.651 0.049 1 403 63 33 VAL CG1 C 21.440 0.027 2 404 63 33 VAL CG2 C 20.450 0.033 2 405 63 33 VAL N N 122.441 0.082 1 406 64 34 ILE H H 9.244 0.005 1 407 64 34 ILE HA H 4.302 0.005 1 408 64 34 ILE HB H 1.898 0.004 1 409 64 34 ILE HD1 H 0.619 0.004 1 410 64 34 ILE HG12 H 1.440 0.004 2 411 64 34 ILE HG13 H 1.109 0.003 2 412 64 34 ILE HG2 H 0.681 0.003 1 413 64 34 ILE C C 174.924 0.020 1 414 64 34 ILE CA C 60.422 0.078 1 415 64 34 ILE CB C 41.255 0.027 1 416 64 34 ILE CD1 C 14.568 0.050 1 417 64 34 ILE CG1 C 27.106 0.019 1 418 64 34 ILE CG2 C 17.605 0.067 1 419 64 34 ILE N N 127.876 0.056 1 420 65 35 LEU H H 9.117 0.006 1 421 65 35 LEU HA H 5.531 0.005 1 422 65 35 LEU HB2 H 2.164 0.004 2 423 65 35 LEU HB3 H 1.682 0.005 2 424 65 35 LEU HD1 H 1.138 0.004 1 425 65 35 LEU HD2 H 0.955 0.004 1 426 65 35 LEU HG H 1.864 0.005 1 427 65 35 LEU C C 178.538 0.059 1 428 65 35 LEU CA C 53.047 0.023 1 429 65 35 LEU CB C 43.797 0.026 1 430 65 35 LEU CD1 C 26.883 0.056 1 431 65 35 LEU CD2 C 24.821 0.057 1 432 65 35 LEU CG C 27.946 0.050 1 433 65 35 LEU N N 125.572 0.001 1 434 66 36 THR H H 8.634 0.003 1 435 66 36 THR HA H 5.212 0.004 1 436 66 36 THR HB H 4.155 0.003 1 437 66 36 THR HG2 H 1.043 0.004 1 438 66 36 THR C C 174.918 0.013 1 439 66 36 THR CA C 59.374 0.052 1 440 66 36 THR CB C 72.100 0.028 1 441 66 36 THR CG2 C 20.842 0.051 1 442 66 36 THR N N 112.840 0.122 1 443 67 37 GLU H H 8.580 0.002 1 444 67 37 GLU HA H 4.469 0.006 1 445 67 37 GLU HB2 H 2.019 0.003 2 446 67 37 GLU HB3 H 2.019 0.003 2 447 67 37 GLU HG2 H 2.649 0.005 2 448 67 37 GLU HG3 H 2.568 0.007 2 449 67 37 GLU C C 177.333 0.019 1 450 67 37 GLU CA C 57.348 0.102 1 451 67 37 GLU CB C 31.357 0.077 1 452 67 37 GLU CG C 37.372 0.001 1 453 67 37 GLU N N 118.675 0.058 1 454 68 38 ASN H H 8.580 0.003 1 455 68 38 ASN HA H 3.768 0.006 1 456 68 38 ASN HB2 H 3.191 0.004 2 457 68 38 ASN HB3 H 2.838 0.005 2 458 68 38 ASN HD21 H 7.840 0.006 2 459 68 38 ASN HD22 H 7.150 0.003 2 460 68 38 ASN C C 172.921 0.036 1 461 68 38 ASN CA C 54.686 0.072 1 462 68 38 ASN CB C 36.511 0.055 1 463 68 38 ASN CG C 178.146 0.000 1 464 68 38 ASN N N 114.341 0.016 1 465 68 38 ASN ND2 N 116.070 0.139 1 466 69 39 LYS H H 7.891 0.005 1 467 69 39 LYS HA H 3.936 0.005 1 468 69 39 LYS HB2 H 1.933 0.005 2 469 69 39 LYS HB3 H 1.889 0.007 2 470 69 39 LYS HD2 H 1.533 0.003 2 471 69 39 LYS HD3 H 1.533 0.003 2 472 69 39 LYS HE2 H 2.834 0.004 2 473 69 39 LYS HE3 H 2.834 0.004 2 474 69 39 LYS HG2 H 1.047 0.006 2 475 69 39 LYS HG3 H 0.958 0.006 2 476 69 39 LYS C C 177.032 0.029 1 477 69 39 LYS CA C 56.758 0.083 1 478 69 39 LYS CB C 28.099 0.005 1 479 69 39 LYS CD C 28.700 0.123 1 480 69 39 LYS CE C 41.870 0.076 1 481 69 39 LYS CG C 24.779 0.095 1 482 69 39 LYS N N 107.932 0.033 1 483 70 40 GLY H H 6.998 0.002 1 484 70 40 GLY HA2 H 4.362 0.008 2 485 70 40 GLY HA3 H 3.875 0.008 2 486 70 40 GLY C C 173.763 0.033 1 487 70 40 GLY CA C 46.628 0.046 1 488 70 40 GLY N N 107.011 0.076 1 489 71 41 TYR H H 7.679 0.002 1 490 71 41 TYR HA H 5.097 0.004 1 491 71 41 TYR HB2 H 2.959 0.004 2 492 71 41 TYR HB3 H 2.573 0.004 2 493 71 41 TYR HD1 H 6.893 0.004 3 494 71 41 TYR HD2 H 6.893 0.004 3 495 71 41 TYR HE1 H 6.600 0.005 3 496 71 41 TYR HE2 H 6.600 0.005 3 497 71 41 TYR C C 174.452 0.014 1 498 71 41 TYR CA C 57.730 0.046 1 499 71 41 TYR CB C 40.474 0.086 1 500 71 41 TYR CD1 C 133.102 0.1 1 501 71 41 TYR CE1 C 118.199 0.1 1 502 71 41 TYR N N 129.822 0.074 1 503 72 42 TYR H H 9.101 0.004 1 504 72 42 TYR HA H 4.875 0.004 1 505 72 42 TYR HB2 H 2.870 0.003 2 506 72 42 TYR HB3 H 2.691 0.003 2 507 72 42 TYR HD1 H 7.010 0.005 3 508 72 42 TYR HD2 H 7.010 0.005 3 509 72 42 TYR HE1 H 6.804 0.007 3 510 72 42 TYR HE2 H 6.804 0.007 3 511 72 42 TYR C C 174.448 0.010 1 512 72 42 TYR CA C 56.114 0.068 1 513 72 42 TYR CB C 41.115 0.010 1 514 72 42 TYR CD1 C 133.843 0.1 1 515 72 42 TYR CE1 C 118.059 0.1 1 516 72 42 TYR N N 126.527 0.008 1 517 73 43 THR H H 9.022 0.003 1 518 73 43 THR HA H 4.876 0.004 1 519 73 43 THR HB H 4.027 0.004 1 520 73 43 THR HG2 H 0.928 0.002 1 521 73 43 THR C C 174.791 0.042 1 522 73 43 THR CA C 62.821 0.111 1 523 73 43 THR CB C 68.769 0.012 1 524 73 43 THR CG2 C 21.210 0.023 1 525 73 43 THR N N 120.810 0.059 1 526 74 44 VAL H H 9.233 0.004 1 527 74 44 VAL HA H 4.427 0.005 1 528 74 44 VAL HB H 1.838 0.004 1 529 74 44 VAL HG1 H 0.973 0.004 2 530 74 44 VAL HG2 H 0.756 0.004 2 531 74 44 VAL C C 175.094 0.032 1 532 74 44 VAL CA C 61.457 0.079 1 533 74 44 VAL CB C 35.669 0.039 1 534 74 44 VAL CG1 C 21.429 0.028 2 535 74 44 VAL CG2 C 20.300 0.039 2 536 74 44 VAL N N 129.156 0.051 1 537 75 45 TYR H H 9.384 0.003 1 538 75 45 TYR HA H 4.528 0.005 1 539 75 45 TYR HB2 H 3.349 0.005 2 540 75 45 TYR HB3 H 3.057 0.006 2 541 75 45 TYR HD1 H 7.289 0.004 3 542 75 45 TYR HD2 H 7.289 0.004 3 543 75 45 TYR HE1 H 6.788 0.004 3 544 75 45 TYR HE2 H 6.788 0.004 3 545 75 45 TYR C C 176.497 0.038 1 546 75 45 TYR CA C 59.843 0.047 1 547 75 45 TYR CB C 38.245 0.016 1 548 75 45 TYR CD1 C 133.008 0.1 1 549 75 45 TYR CE1 C 118.147 0.1 1 550 75 45 TYR N N 128.465 0.001 1 551 76 46 LEU H H 8.524 0.002 1 552 76 46 LEU HA H 4.528 0.005 1 553 76 46 LEU HB2 H 1.698 0.004 2 554 76 46 LEU HB3 H 1.557 0.006 2 555 76 46 LEU HD1 H 0.924 0.003 1 556 76 46 LEU HD2 H 0.924 0.009 1 557 76 46 LEU HG H 1.502 0.005 1 558 76 46 LEU C C 177.001 0.001 1 559 76 46 LEU CA C 55.010 0.081 1 560 76 46 LEU CB C 42.094 0.025 1 561 76 46 LEU CD1 C 25.942 0.065 1 562 76 46 LEU CD2 C 21.675 0.087 1 563 76 46 LEU CG C 27.628 0.015 1 564 76 46 LEU N N 119.547 0.081 1 565 77 47 ASN H H 8.599 0.003 1 566 77 47 ASN HA H 4.618 0.006 1 567 77 47 ASN HB2 H 3.181 0.002 2 568 77 47 ASN HB3 H 3.046 0.004 2 569 77 47 ASN HD21 H 7.747 0.004 2 570 77 47 ASN HD22 H 6.986 0.004 2 571 77 47 ASN C C 173.844 0.027 1 572 77 47 ASN CA C 54.045 0.016 1 573 77 47 ASN CB C 37.058 0.058 1 574 77 47 ASN CG C 177.423 0.004 1 575 77 47 ASN N N 116.407 0.155 1 576 77 47 ASN ND2 N 111.798 0.044 1 577 78 48 THR H H 7.429 0.003 1 578 78 48 THR HA H 4.803 0.098 1 579 78 48 THR HB H 4.249 0.003 1 580 78 48 THR HG2 H 1.176 0.002 1 581 78 48 THR C C 175.201 0.000 1 582 78 48 THR CA C 58.577 0.057 1 583 78 48 THR CB C 70.494 0.133 1 584 78 48 THR CG2 C 21.041 0.030 1 585 78 48 THR N N 111.551 0.118 1 586 79 49 PRO HA H 4.462 0.004 1 587 79 49 PRO HB2 H 2.309 0.005 2 588 79 49 PRO HB3 H 1.783 0.003 2 589 79 49 PRO HD2 H 3.797 0.005 2 590 79 49 PRO HD3 H 3.679 0.004 2 591 79 49 PRO HG2 H 2.010 0.004 2 592 79 49 PRO HG3 H 1.909 0.004 2 593 79 49 PRO C C 176.670 0.022 1 594 79 49 PRO CA C 62.384 0.069 1 595 79 49 PRO CB C 32.205 0.102 1 596 79 49 PRO CD C 51.061 0.057 1 597 79 49 PRO CG C 27.583 0.064 1 598 80 50 LEU H H 9.049 0.003 1 599 80 50 LEU HA H 4.081 0.005 1 600 80 50 LEU HB2 H 1.541 0.004 2 601 80 50 LEU HB3 H 1.402 0.005 2 602 80 50 LEU HD1 H 0.707 0.004 1 603 80 50 LEU HD2 H 0.913 0.004 1 604 80 50 LEU HG H 1.813 0.002 1 605 80 50 LEU C C 176.758 0.012 1 606 80 50 LEU CA C 55.315 0.089 1 607 80 50 LEU CB C 41.915 0.007 1 608 80 50 LEU CD1 C 27.083 0.002 1 609 80 50 LEU CD2 C 24.052 0.063 1 610 80 50 LEU CG C 26.096 0.125 1 611 80 50 LEU N N 126.341 0.127 1 612 81 51 ALA H H 8.415 0.003 1 613 81 51 ALA HA H 4.187 0.004 1 614 81 51 ALA HB H 1.495 0.002 1 615 81 51 ALA C C 179.005 0.018 1 616 81 51 ALA CA C 52.851 0.045 1 617 81 51 ALA CB C 19.625 0.070 1 618 81 51 ALA N N 129.745 0.003 1 619 82 52 GLU H H 8.739 0.003 1 620 82 52 GLU HA H 3.815 0.006 1 621 82 52 GLU HB2 H 2.080 0.003 2 622 82 52 GLU HB3 H 2.080 0.003 2 623 82 52 GLU HG2 H 2.387 0.004 2 624 82 52 GLU HG3 H 2.387 0.004 2 625 82 52 GLU C C 178.591 0.034 1 626 82 52 GLU CA C 59.566 0.101 1 627 82 52 GLU CB C 29.774 0.045 1 628 82 52 GLU CG C 35.767 0.107 1 629 82 52 GLU N N 121.424 0.030 1 630 83 53 ASP H H 8.511 0.005 1 631 83 53 ASP HA H 4.427 0.004 1 632 83 53 ASP HB2 H 2.833 0.002 2 633 83 53 ASP HB3 H 2.681 0.002 2 634 83 53 ASP C C 177.306 0.008 1 635 83 53 ASP CA C 55.398 0.014 1 636 83 53 ASP CB C 39.430 0.079 1 637 83 53 ASP N N 114.043 0.038 1 638 84 54 ARG H H 7.800 0.003 1 639 84 54 ARG HA H 4.527 0.005 1 640 84 54 ARG HB2 H 2.186 0.005 2 641 84 54 ARG HB3 H 1.729 0.005 2 642 84 54 ARG HD2 H 3.433 0.004 2 643 84 54 ARG HD3 H 3.177 0.004 2 644 84 54 ARG HE H 7.162 0.005 1 645 84 54 ARG HG2 H 1.932 0.008 2 646 84 54 ARG HG3 H 1.630 0.005 2 647 84 54 ARG HH21 H 6.681 0.005 1 648 84 54 ARG C C 176.966 0.042 1 649 84 54 ARG CA C 55.915 0.090 1 650 84 54 ARG CB C 31.804 0.023 1 651 84 54 ARG CD C 44.171 0.075 1 652 84 54 ARG CG C 26.828 0.070 1 653 84 54 ARG N N 118.147 0.034 1 654 84 54 ARG NE N 85.075 0.1 1 655 84 54 ARG NH2 N 69.950 0.1 1 656 85 55 LYS H H 7.335 0.004 1 657 85 55 LYS HA H 3.551 0.003 1 658 85 55 LYS HB2 H 1.846 0.008 2 659 85 55 LYS HB3 H 1.846 0.008 2 660 85 55 LYS HD2 H 1.669 0.008 2 661 85 55 LYS HD3 H 1.669 0.008 2 662 85 55 LYS HE2 H 2.979 0.009 2 663 85 55 LYS HE3 H 2.885 0.004 2 664 85 55 LYS HG2 H 1.646 0.005 2 665 85 55 LYS HG3 H 1.322 0.005 2 666 85 55 LYS C C 178.113 0.022 1 667 85 55 LYS CA C 59.887 0.032 1 668 85 55 LYS CB C 32.935 0.099 1 669 85 55 LYS CD C 29.659 0.050 1 670 85 55 LYS CE C 42.056 0.045 1 671 85 55 LYS CG C 26.064 0.061 1 672 85 55 LYS N N 116.576 0.003 1 673 86 56 ASN H H 8.347 0.003 1 674 86 56 ASN HA H 4.886 0.007 1 675 86 56 ASN HB2 H 3.009 0.005 2 676 86 56 ASN HB3 H 2.705 0.004 2 677 86 56 ASN HD21 H 7.587 0.000 2 678 86 56 ASN HD22 H 6.911 0.001 2 679 86 56 ASN C C 174.736 0.065 1 680 86 56 ASN CA C 52.265 0.086 1 681 86 56 ASN CB C 38.239 0.053 1 682 86 56 ASN CG C 177.287 0.001 1 683 86 56 ASN N N 114.341 0.016 1 684 86 56 ASN ND2 N 112.835 0.117 1 685 87 57 VAL H H 6.985 0.004 1 686 87 57 VAL HA H 3.746 0.003 1 687 87 57 VAL HB H 2.064 0.004 1 688 87 57 VAL HG1 H 1.147 0.002 2 689 87 57 VAL HG2 H 0.986 0.003 2 690 87 57 VAL C C 175.380 0.009 1 691 87 57 VAL CA C 63.723 0.067 1 692 87 57 VAL CB C 32.650 0.016 1 693 87 57 VAL CG1 C 22.775 0.049 2 694 87 57 VAL CG2 C 20.867 0.064 2 695 87 57 VAL N N 121.424 0.030 1 696 88 58 GLU H H 8.777 0.005 1 697 88 58 GLU HA H 4.339 0.004 1 698 88 58 GLU HB2 H 1.972 0.003 2 699 88 58 GLU HB3 H 1.972 0.003 2 700 88 58 GLU HG2 H 2.363 0.003 2 701 88 58 GLU HG3 H 2.233 0.005 2 702 88 58 GLU C C 176.364 0.060 1 703 88 58 GLU CA C 56.085 0.065 1 704 88 58 GLU CB C 29.861 0.043 1 705 88 58 GLU CG C 36.309 0.083 1 706 88 58 GLU N N 129.489 0.062 1 707 89 59 LEU H H 8.230 0.004 1 708 89 59 LEU HA H 4.299 0.005 1 709 89 59 LEU HB2 H 1.755 0.004 2 710 89 59 LEU HB3 H 1.546 0.005 2 711 89 59 LEU HD1 H 0.639 0.004 1 712 89 59 LEU HD2 H 0.229 0.003 1 713 89 59 LEU HG H 1.309 0.005 1 714 89 59 LEU C C 178.976 0.031 1 715 89 59 LEU CA C 54.651 0.079 1 716 89 59 LEU CB C 42.596 0.039 1 717 89 59 LEU CD1 C 26.716 0.048 1 718 89 59 LEU CD2 C 22.328 0.050 1 719 89 59 LEU CG C 27.373 0.082 1 720 89 59 LEU N N 124.395 0.109 1 721 90 60 LEU H H 7.777 0.004 1 722 90 60 LEU HA H 4.135 0.004 1 723 90 60 LEU HB2 H 1.670 0.004 2 724 90 60 LEU HB3 H 1.542 0.005 2 725 90 60 LEU HD1 H 0.947 0.004 1 726 90 60 LEU HD2 H 1.031 0.004 1 727 90 60 LEU HG H 1.870 0.005 1 728 90 60 LEU C C 176.394 0.012 1 729 90 60 LEU CA C 56.754 0.018 1 730 90 60 LEU CB C 42.413 0.015 1 731 90 60 LEU CD1 C 24.917 0.085 1 732 90 60 LEU CD2 C 22.923 0.065 1 733 90 60 LEU CG C 27.932 0.015 1 734 90 60 LEU N N 119.734 0.054 1 735 91 61 GLY H H 7.224 0.005 1 736 91 61 GLY HA2 H 4.165 0.006 2 737 91 61 GLY HA3 H 3.899 0.005 2 738 91 61 GLY C C 171.742 0.031 1 739 91 61 GLY CA C 44.969 0.025 1 740 91 61 GLY N N 103.707 0.014 1 741 92 62 LYS H H 8.771 0.004 1 742 92 62 LYS HA H 4.150 0.004 1 743 92 62 LYS HB2 H 1.577 0.002 2 744 92 62 LYS HB3 H 1.477 0.007 2 745 92 62 LYS HD2 H 1.572 0.004 2 746 92 62 LYS HD3 H 1.572 0.004 2 747 92 62 LYS HE2 H 2.996 0.004 2 748 92 62 LYS HE3 H 2.996 0.004 2 749 92 62 LYS HG2 H 1.583 0.007 2 750 92 62 LYS HG3 H 1.457 0.009 2 751 92 62 LYS C C 177.522 0.025 1 752 92 62 LYS CA C 56.750 0.019 1 753 92 62 LYS CB C 33.835 0.012 1 754 92 62 LYS CD C 29.640 0.064 1 755 92 62 LYS CE C 41.836 0.253 1 756 92 62 LYS CG C 24.991 0.080 1 757 92 62 LYS N N 118.635 0.132 1 758 93 63 MET H H 9.188 0.004 1 759 93 63 MET HA H 3.835 0.007 1 760 93 63 MET HB2 H 2.077 0.007 2 761 93 63 MET HB3 H 1.900 0.010 2 762 93 63 MET HE H 1.876 0.003 1 763 93 63 MET HG2 H 2.432 0.004 2 764 93 63 MET HG3 H 2.432 0.004 2 765 93 63 MET C C 173.913 0.016 1 766 93 63 MET CA C 59.275 0.137 1 767 93 63 MET CB C 31.483 0.016 1 768 93 63 MET CE C 17.582 0.051 1 769 93 63 MET CG C 33.510 0.016 1 770 93 63 MET N N 123.413 0.091 1 771 94 64 TYR H H 9.421 0.006 1 772 94 64 TYR HA H 4.767 0.009 1 773 94 64 TYR HB2 H 2.904 0.005 2 774 94 64 TYR HB3 H 2.300 0.002 2 775 94 64 TYR HD1 H 6.875 0.004 3 776 94 64 TYR HD2 H 6.875 0.004 3 777 94 64 TYR HE1 H 6.775 0.008 3 778 94 64 TYR HE2 H 6.775 0.008 3 779 94 64 TYR C C 173.918 0.098 1 780 94 64 TYR CA C 56.933 0.033 1 781 94 64 TYR CB C 40.020 0.039 1 782 94 64 TYR CD1 C 133.098 0.1 1 783 94 64 TYR CE1 C 118.080 0.1 1 784 94 64 TYR N N 129.403 0.024 1 785 95 65 LYS H H 7.289 0.004 1 786 95 65 LYS HA H 4.688 0.005 1 787 95 65 LYS HB2 H 0.943 0.004 2 788 95 65 LYS HB3 H 0.840 0.007 2 789 95 65 LYS HD2 H 1.203 0.005 2 790 95 65 LYS HD3 H 1.035 0.006 2 791 95 65 LYS HE2 H 2.566 0.003 2 792 95 65 LYS HE3 H 2.455 0.003 2 793 95 65 LYS HG2 H 0.640 0.007 2 794 95 65 LYS HG3 H 0.069 0.007 2 795 95 65 LYS C C 175.000 0.018 1 796 95 65 LYS CA C 55.841 0.069 1 797 95 65 LYS CB C 40.404 0.014 1 798 95 65 LYS CD C 30.844 0.041 1 799 95 65 LYS CE C 42.114 0.046 1 800 95 65 LYS CG C 25.747 0.014 1 801 95 65 LYS N N 118.804 0.019 1 802 96 66 THR H H 8.727 0.003 1 803 96 66 THR HA H 5.149 0.004 1 804 96 66 THR HB H 3.670 0.004 1 805 96 66 THR HG1 H 3.306 0.003 1 806 96 66 THR HG2 H 0.642 0.004 1 807 96 66 THR C C 172.120 0.012 1 808 96 66 THR CA C 62.226 0.091 1 809 96 66 THR CB C 71.787 0.097 1 810 96 66 THR CG2 C 23.141 0.003 1 811 96 66 THR N N 116.235 0.018 1 812 97 67 TYR H H 8.969 0.003 1 813 97 67 TYR HA H 5.027 0.004 1 814 97 67 TYR HB2 H 2.727 0.007 2 815 97 67 TYR HB3 H 2.586 0.006 2 816 97 67 TYR HD1 H 6.877 0.007 3 817 97 67 TYR HD2 H 6.877 0.007 3 818 97 67 TYR HE1 H 6.387 0.008 3 819 97 67 TYR HE2 H 6.387 0.008 3 820 97 67 TYR C C 175.077 0.016 1 821 97 67 TYR CA C 57.278 0.043 1 822 97 67 TYR CB C 42.054 0.035 1 823 97 67 TYR CD1 C 133.691 0.1 1 824 97 67 TYR CE1 C 117.495 0.1 1 825 97 67 TYR N N 125.256 0.006 1 826 98 68 PHE H H 9.189 0.004 1 827 98 68 PHE HA H 5.177 0.004 1 828 98 68 PHE HB2 H 2.767 0.004 2 829 98 68 PHE HB3 H 2.562 0.006 2 830 98 68 PHE HD1 H 6.898 0.006 3 831 98 68 PHE HD2 H 6.898 0.006 3 832 98 68 PHE HE1 H 7.006 0.004 3 833 98 68 PHE HE2 H 7.006 0.004 3 834 98 68 PHE HZ H 6.999 0.004 1 835 98 68 PHE C C 174.791 0.041 1 836 98 68 PHE CA C 57.825 0.087 1 837 98 68 PHE CB C 42.377 0.015 1 838 98 68 PHE CD1 C 131.696 0.1 1 839 98 68 PHE CE1 C 131.812 0.1 1 840 98 68 PHE CZ C 129.938 0.1 1 841 98 68 PHE N N 118.574 0.072 1 842 99 69 PHE H H 8.976 0.005 1 843 99 69 PHE HA H 4.893 0.006 1 844 99 69 PHE HB2 H 3.219 0.004 2 845 99 69 PHE HB3 H 2.976 0.005 2 846 99 69 PHE HD1 H 7.022 0.004 3 847 99 69 PHE HD2 H 7.022 0.004 3 848 99 69 PHE HE1 H 7.259 0.006 3 849 99 69 PHE HE2 H 7.259 0.006 3 850 99 69 PHE HZ H 6.887 0.002 1 851 99 69 PHE C C 176.386 0.005 1 852 99 69 PHE CA C 56.777 0.048 1 853 99 69 PHE CB C 41.371 0.023 1 854 99 69 PHE CD1 C 131.812 0.1 1 855 99 69 PHE CE1 C 131.902 0.1 1 856 99 69 PHE CZ C 128.868 0.1 1 857 99 69 PHE N N 119.573 0.107 1 858 100 70 LYS H H 9.479 0.004 1 859 100 70 LYS HA H 4.533 0.004 1 860 100 70 LYS HB2 H 1.885 0.003 2 861 100 70 LYS HB3 H 1.491 0.004 2 862 100 70 LYS HD2 H 1.661 0.009 2 863 100 70 LYS HD3 H 1.516 0.004 2 864 100 70 LYS HE2 H 3.063 0.004 2 865 100 70 LYS HE3 H 2.725 0.004 2 866 100 70 LYS HG2 H 1.341 0.005 2 867 100 70 LYS HG3 H 0.474 0.005 2 868 100 70 LYS C C 176.156 0.007 1 869 100 70 LYS CA C 56.706 0.058 1 870 100 70 LYS CB C 33.667 0.009 1 871 100 70 LYS CD C 29.953 0.073 1 872 100 70 LYS CE C 41.615 0.065 1 873 100 70 LYS CG C 26.577 0.047 1 874 100 70 LYS N N 125.614 0.044 1 875 101 71 LYS H H 8.068 0.006 1 876 101 71 LYS HA H 4.188 0.004 1 877 101 71 LYS HB2 H 1.808 0.005 2 878 101 71 LYS HB3 H 1.808 0.005 2 879 101 71 LYS HD2 H 1.692 0.002 2 880 101 71 LYS HD3 H 1.692 0.002 2 881 101 71 LYS HE2 H 3.006 0.005 2 882 101 71 LYS HE3 H 3.006 0.005 2 883 101 71 LYS HG2 H 1.427 0.010 2 884 101 71 LYS HG3 H 1.394 0.010 2 885 101 71 LYS C C 177.655 0.030 1 886 101 71 LYS CA C 58.238 0.038 1 887 101 71 LYS CB C 32.342 0.022 1 888 101 71 LYS CD C 29.593 0.050 1 889 101 71 LYS CE C 42.439 0.007 1 890 101 71 LYS CG C 24.585 0.074 1 891 101 71 LYS N N 121.057 0.016 1 892 102 72 GLY H H 8.899 0.002 1 893 102 72 GLY HA2 H 4.196 0.003 2 894 102 72 GLY HA3 H 3.815 0.004 2 895 102 72 GLY C C 173.997 0.034 1 896 102 72 GLY CA C 45.802 0.011 1 897 102 72 GLY N N 114.112 0.107 1 898 103 73 GLU H H 8.047 0.002 1 899 103 73 GLU HA H 4.764 0.005 1 900 103 73 GLU HB2 H 2.357 0.010 2 901 103 73 GLU HB3 H 2.301 0.009 2 902 103 73 GLU HG2 H 2.346 0.005 2 903 103 73 GLU HG3 H 2.294 0.005 2 904 103 73 GLU C C 175.975 0.060 1 905 103 73 GLU CA C 56.295 0.077 1 906 103 73 GLU CB C 31.153 0.001 1 907 103 73 GLU CG C 37.067 0.059 1 908 103 73 GLU N N 119.538 0.072 1 909 104 74 SER H H 8.742 0.012 1 910 104 74 SER HA H 4.598 0.004 1 911 104 74 SER HB2 H 4.019 0.006 2 912 104 74 SER HB3 H 3.846 0.003 2 913 104 74 SER C C 171.916 0.042 1 914 104 74 SER CA C 58.363 0.071 1 915 104 74 SER CB C 64.025 0.069 1 916 104 74 SER N N 115.383 0.094 1 917 105 75 LYS H H 7.608 0.003 1 918 105 75 LYS HA H 5.588 0.005 1 919 105 75 LYS HB2 H 1.826 0.005 2 920 105 75 LYS HB3 H 1.765 0.005 2 921 105 75 LYS HD2 H 1.740 0.008 2 922 105 75 LYS HD3 H 1.740 0.008 2 923 105 75 LYS HE2 H 3.025 0.004 2 924 105 75 LYS HE3 H 3.025 0.004 2 925 105 75 LYS HG2 H 1.574 0.005 2 926 105 75 LYS HG3 H 1.439 0.005 2 927 105 75 LYS C C 176.017 0.025 1 928 105 75 LYS CA C 54.548 0.029 1 929 105 75 LYS CB C 35.211 0.057 1 930 105 75 LYS CD C 29.650 0.023 1 931 105 75 LYS CE C 41.749 0.073 1 932 105 75 LYS CG C 25.017 0.027 1 933 105 75 LYS N N 121.040 0.033 1 934 106 76 SER H H 8.231 0.004 1 935 106 76 SER HA H 3.377 0.005 1 936 106 76 SER HB2 H 3.993 0.005 2 937 106 76 SER HB3 H 2.775 0.005 2 938 106 76 SER C C 172.571 0.003 1 939 106 76 SER CA C 59.650 0.068 1 940 106 76 SER CB C 64.857 0.037 1 941 106 76 SER N N 121.783 0.068 1 942 107 77 SER H H 8.333 0.004 1 943 107 77 SER HA H 5.025 0.006 1 944 107 77 SER HB2 H 4.229 0.004 2 945 107 77 SER HB3 H 4.126 0.005 2 946 107 77 SER C C 174.507 0.010 1 947 107 77 SER CA C 57.561 0.037 1 948 107 77 SER CB C 65.330 0.036 1 949 107 77 SER N N 106.276 0.016 1 950 108 78 TYR H H 7.825 0.008 1 951 108 78 TYR HA H 4.754 0.010 1 952 108 78 TYR HB2 H 2.216 0.006 2 953 108 78 TYR HB3 H 2.216 0.006 2 954 108 78 TYR HD1 H 5.268 0.007 3 955 108 78 TYR HD2 H 5.268 0.007 3 956 108 78 TYR HE1 H 5.891 0.004 3 957 108 78 TYR HE2 H 5.891 0.004 3 958 108 78 TYR C C 171.725 0.005 1 959 108 78 TYR CA C 57.778 0.047 1 960 108 78 TYR CB C 43.223 0.023 1 961 108 78 TYR CD1 C 132.840 0.1 1 962 108 78 TYR CE1 C 116.616 0.1 1 963 108 78 TYR N N 126.289 0.075 1 964 109 79 VAL H H 7.760 0.006 1 965 109 79 VAL HA H 5.215 0.004 1 966 109 79 VAL HB H 1.459 0.003 1 967 109 79 VAL HG1 H 0.321 0.003 2 968 109 79 VAL HG2 H 0.325 0.002 2 969 109 79 VAL C C 172.526 0.029 1 970 109 79 VAL CA C 59.193 0.102 1 971 109 79 VAL CB C 36.173 0.029 1 972 109 79 VAL CG1 C 21.848 0.128 2 973 109 79 VAL CG2 C 19.284 0.077 2 974 109 79 VAL N N 127.825 0.005 1 975 110 80 ILE H H 8.616 0.004 1 976 110 80 ILE HA H 4.011 0.006 1 977 110 80 ILE HB H 1.447 0.004 1 978 110 80 ILE HD1 H 1.023 0.004 1 979 110 80 ILE HG12 H 1.703 0.007 2 980 110 80 ILE HG13 H 0.909 0.006 2 981 110 80 ILE HG2 H 0.811 0.004 1 982 110 80 ILE C C 174.690 0.017 1 983 110 80 ILE CA C 60.922 0.101 1 984 110 80 ILE CB C 42.047 0.058 1 985 110 80 ILE CD1 C 15.579 0.054 1 986 110 80 ILE CG1 C 28.975 0.016 1 987 110 80 ILE CG2 C 17.573 0.006 1 988 110 80 ILE N N 124.001 0.038 1 989 111 81 ASN H H 8.937 0.007 1 990 111 81 ASN HA H 4.760 0.007 1 991 111 81 ASN HB2 H 2.827 0.006 2 992 111 81 ASN HB3 H 2.681 0.003 2 993 111 81 ASN HD21 H 7.573 0.003 2 994 111 81 ASN HD22 H 7.042 0.001 2 995 111 81 ASN C C 175.326 0.045 1 996 111 81 ASN CA C 53.600 0.036 1 997 111 81 ASN CB C 40.412 0.029 1 998 111 81 ASN CG C 176.534 0.002 1 999 111 81 ASN N N 126.229 0.015 1 1000 111 81 ASN ND2 N 111.755 0.012 1 1001 112 82 GLY H H 7.984 0.003 1 1002 112 82 GLY HA2 H 4.457 0.004 2 1003 112 82 GLY HA3 H 3.847 0.004 2 1004 112 82 GLY C C 171.875 0.000 1 1005 112 82 GLY CA C 43.303 0.036 1 1006 112 82 GLY N N 110.894 0.103 1 1007 113 83 PRO HA H 4.609 0.003 1 1008 113 83 PRO HB2 H 2.302 0.004 2 1009 113 83 PRO HB3 H 1.984 0.005 2 1010 113 83 PRO HD2 H 4.001 0.005 2 1011 113 83 PRO HD3 H 3.633 0.006 2 1012 113 83 PRO HG2 H 2.237 0.006 2 1013 113 83 PRO HG3 H 1.895 0.005 2 1014 113 83 PRO C C 178.327 0.002 1 1015 113 83 PRO CA C 63.342 0.109 1 1016 113 83 PRO CB C 32.232 0.079 1 1017 113 83 PRO CD C 49.358 0.028 1 1018 113 83 PRO CG C 26.919 0.038 1 1019 114 84 GLY H H 8.939 0.002 1 1020 114 84 GLY HA2 H 4.055 0.005 2 1021 114 84 GLY HA3 H 3.192 0.005 2 1022 114 84 GLY C C 172.587 0.018 1 1023 114 84 GLY CA C 44.667 0.065 1 1024 114 84 GLY N N 109.324 0.140 1 1025 115 85 LYS H H 9.550 0.003 1 1026 115 85 LYS HA H 4.527 0.004 1 1027 115 85 LYS HB2 H 1.888 0.004 2 1028 115 85 LYS HB3 H 1.703 0.007 2 1029 115 85 LYS HD2 H 1.679 0.008 2 1030 115 85 LYS HD3 H 1.679 0.008 2 1031 115 85 LYS HE2 H 2.998 0.003 2 1032 115 85 LYS HE3 H 2.998 0.003 2 1033 115 85 LYS HG2 H 1.460 0.006 2 1034 115 85 LYS HG3 H 1.460 0.006 2 1035 115 85 LYS C C 175.690 0.009 1 1036 115 85 LYS CA C 56.251 0.019 1 1037 115 85 LYS CB C 34.217 0.047 1 1038 115 85 LYS CD C 28.925 0.076 1 1039 115 85 LYS CE C 42.441 0.009 1 1040 115 85 LYS CG C 24.752 0.058 1 1041 115 85 LYS N N 119.240 0.095 1 1042 116 86 THR H H 7.327 0.003 1 1043 116 86 THR HA H 3.572 0.007 1 1044 116 86 THR HB H 4.077 0.003 1 1045 116 86 THR HG2 H 0.870 0.005 1 1046 116 86 THR C C 170.519 0.043 1 1047 116 86 THR CA C 59.094 0.051 1 1048 116 86 THR CB C 68.191 0.256 1 1049 116 86 THR CG2 C 19.073 0.022 1 1050 116 86 THR N N 113.403 0.042 1 1051 117 87 ASN H H 8.035 0.003 1 1052 117 87 ASN HA H 4.914 0.006 1 1053 117 87 ASN HB2 H 2.756 0.005 2 1054 117 87 ASN HB3 H 2.584 0.005 2 1055 117 87 ASN HD21 H 8.267 0.002 2 1056 117 87 ASN HD22 H 6.852 0.007 2 1057 117 87 ASN C C 175.798 0.039 1 1058 117 87 ASN CA C 52.062 0.046 1 1059 117 87 ASN CB C 40.563 0.011 1 1060 117 87 ASN CG C 176.931 0.003 1 1061 117 87 ASN N N 118.907 0.084 1 1062 117 87 ASN ND2 N 112.788 0.070 1 1063 118 88 GLU H H 8.362 0.004 1 1064 118 88 GLU HA H 4.116 0.004 1 1065 118 88 GLU HB2 H 2.191 0.003 2 1066 118 88 GLU HB3 H 1.799 0.003 2 1067 118 88 GLU HG2 H 2.289 0.003 2 1068 118 88 GLU HG3 H 2.115 0.004 2 1069 118 88 GLU C C 175.935 0.019 1 1070 118 88 GLU CA C 55.589 0.075 1 1071 118 88 GLU CB C 29.435 0.071 1 1072 118 88 GLU CG C 36.004 0.038 1 1073 118 88 GLU N N 119.547 0.081 1 1074 119 89 TYR H H 7.918 0.003 1 1075 119 89 TYR HA H 4.639 0.005 1 1076 119 89 TYR HB2 H 2.927 0.004 2 1077 119 89 TYR HB3 H 2.771 0.004 2 1078 119 89 TYR HD1 H 7.217 0.006 3 1079 119 89 TYR HD2 H 7.217 0.006 3 1080 119 89 TYR HE1 H 6.814 0.002 3 1081 119 89 TYR HE2 H 6.814 0.002 3 1082 119 89 TYR C C 175.750 0.010 1 1083 119 89 TYR CA C 59.270 0.044 1 1084 119 89 TYR CB C 38.274 0.051 1 1085 119 89 TYR CD1 C 133.008 0.1 1 1086 119 89 TYR CE1 C 118.275 0.1 1 1087 119 89 TYR N N 118.293 0.112 1 1088 120 90 ALA H H 8.285 0.003 1 1089 120 90 ALA HA H 4.273 0.004 1 1090 120 90 ALA HB H 1.261 0.003 1 1091 120 90 ALA C C 175.773 0.013 1 1092 120 90 ALA CA C 52.014 0.039 1 1093 120 90 ALA CB C 19.920 0.026 1 1094 120 90 ALA N N 126.212 0.003 1 1095 121 91 TYR H H 7.556 0.003 1 1096 121 91 TYR HA H 4.404 0.003 1 1097 121 91 TYR HB2 H 3.081 0.004 2 1098 121 91 TYR HB3 H 2.887 0.003 2 1099 121 91 TYR HD1 H 7.106 0.003 3 1100 121 91 TYR HD2 H 7.106 0.003 3 1101 121 91 TYR HE1 H 6.778 0.002 3 1102 121 91 TYR HE2 H 6.778 0.002 3 1103 121 91 TYR C C 180.328 0.000 1 1104 121 91 TYR CA C 58.808 0.060 1 1105 121 91 TYR CB C 39.292 0.074 1 1106 121 91 TYR CD1 C 133.301 0.1 1 1107 121 91 TYR CE1 C 117.978 0.1 1 1108 121 91 TYR N N 124.421 0.135 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details 'Error limits are mainly determined by the small variations between different spectra used for assignment. Relative large error limits for 15N and 13C chemical shifts are caused by the limiting digital resolution of the indirect 13C and 15N spectral axis. Note that NMR assignments of the CHIPS protein are complete for 1H, 13C and 15N resonances, except for the lysine HZ and NZ resonances. The list also contains near-complete proton assignments for the unlabelled peptide C5aR(P7-28S) in the complex. For the peptide part the chemical shifts are based on 900 MHz NMR spectra. Chemical shifts for residues Pro25-Lys28 of the peptide conformer A have been reported as residues 25-28. Corresponding chemical shifts of conformer B in the same sequence region are similar and are not reported here. Floating assignments for proton resonances are indicated in the related PDB entry in the B-factor column. A B-factor value of 50.00 indicates that these methyl/methylene proton pairs have not been stereospecifically assigned and have to be treated as ambiguous chemical shifts. A B-factor value of 75.00 in the corresponding PDB coordinates indicates that the NOE assignment for the proton pairs have been swapped during the calculation, indicating a reverse chemical shift assignment for the two given protons.' loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D COCA(HN)' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'C5aR(P7-28S) peptide' _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 7 1 THR_AC H H 8.201 0.002 1 2 7 1 THR_AC HA H 4.340 0.002 1 3 7 1 THR_AC HB H 4.172 0.009 1 4 7 1 THR_AC HG21 H 1.176 0.001 1 5 7 1 THR_AC HG22 H 1.176 0.001 1 6 7 1 THR_AC HG23 H 1.176 0.001 1 7 7 1 THR_AC H21 H 2.079 0.001 1 8 8 2 THR H H 8.162 0.001 1 9 8 2 THR HA H 4.575 0.002 1 10 8 2 THR HB H 4.094 0.003 1 11 8 2 THR HG2 H 1.212 0.005 1 12 9 3 PRO HA H 4.157 0.002 1 13 9 3 PRO HB2 H 2.026 0.003 2 14 9 3 PRO HB3 H 1.88 0.003 4 15 9 3 PRO HD2 H 3.803 0.003 2 16 9 3 PRO HD3 H 3.592 0.003 2 17 9 3 PRO HG2 H 1.883 0.002 4 18 9 3 PRO HG3 H 1.883 0.002 4 19 10 4 ASP H H 7.817 0.003 1 20 10 4 ASP HA H 4.379 0.003 1 21 10 4 ASP HB2 H 2.776 0.003 2 22 10 4 ASP HB3 H 2.510 0.002 2 23 11 5 TYS H H 8.140 0.002 1 24 11 5 TYS HA H 4.465 0.004 1 25 11 5 TYS HB2 H 3.452 0.003 2 26 11 5 TYS HB3 H 2.763 0.003 2 27 11 5 TYS HD1 H 6.617 0.002 3 28 11 5 TYS HD2 H 6.617 0.002 3 29 11 5 TYS HE1 H 6.900 0.002 3 30 11 5 TYS HE2 H 6.900 0.002 3 31 12 6 GLY H H 8.270 0.003 1 32 12 6 GLY HA2 H 4.156 0.002 2 33 12 6 GLY HA3 H 4.090 0.004 2 34 13 7 HIS H H 7.288 0.002 1 35 13 7 HIS HA H 4.681 0.002 1 36 13 7 HIS HB2 H 3.272 0.004 2 37 13 7 HIS HB3 H 3.209 0.003 2 38 13 7 HIS HD2 H 7.264 0.001 1 39 13 7 HIS HE1 H 8.409 0.001 1 40 14 8 TYS H H 8.965 0.001 1 41 14 8 TYS HA H 4.647 0.002 1 42 14 8 TYS HB2 H 3.288 0.004 2 43 14 8 TYS HB3 H 3.125 0.002 2 44 14 8 TYS HD1 H 7.827 0.002 3 45 14 8 TYS HD2 H 7.827 0.002 3 46 14 8 TYS HE1 H 7.463 0.002 3 47 14 8 TYS HE2 H 7.463 0.002 3 48 15 9 ASP H H 8.006 0.002 1 49 15 9 ASP HA H 4.682 0.001 1 50 15 9 ASP HB2 H 2.883 0.002 2 51 15 9 ASP HB3 H 2.023 0.002 2 52 16 10 ASP H H 8.572 0.002 1 53 16 10 ASP HA H 4.790 0.009 1 54 16 10 ASP HB2 H 2.849 0.006 2 55 16 10 ASP HB3 H 2.741 0.003 2 56 17 11 LYS H H 9.221 0.002 1 57 17 11 LYS HA H 4.507 0.004 1 58 17 11 LYS HB2 H 1.905 0.002 2 59 17 11 LYS HB3 H 1.905 0.002 2 60 17 11 LYS HD2 H 1.697 0.002 2 61 17 11 LYS HD3 H 1.697 0.002 2 62 17 11 LYS HE2 H 3.026 0.001 2 63 17 11 LYS HE3 H 3.026 0.001 2 64 17 11 LYS HG2 H 1.526 0.005 2 65 17 11 LYS HG3 H 1.419 0.004 2 66 18 12 ASP H H 8.468 0.002 1 67 18 12 ASP HA H 4.680 0.002 1 68 18 12 ASP HB2 H 2.885 0.003 2 69 18 12 ASP HB3 H 2.468 0.003 2 70 19 13 THR H H 7.276 0.003 1 71 19 13 THR HA H 4.254 0.002 1 72 19 13 THR HB H 3.875 0.002 1 73 19 13 THR HG1 H 6.397 0.004 1 74 19 13 THR HG2 H 0.910 0.002 1 75 20 14 LEU H H 7.850 0.003 1 76 20 14 LEU HA H 4.254 0.002 1 77 20 14 LEU HB2 H 1.052 0.003 2 78 20 14 LEU HB3 H 0.041 0.003 2 79 20 14 LEU HD1 H 0.865 0.002 1 80 20 14 LEU HD2 H 0.865 0.002 1 81 20 14 LEU HG H 1.194 0.002 1 82 21 15 ASP H H 8.469 0.002 1 83 21 15 ASP HA H 5.389 0.002 1 84 21 15 ASP HB2 H 2.939 0.003 2 85 21 15 ASP HB3 H 2.431 0.003 2 86 22 16 LEU H H 9.076 0.002 1 87 22 16 LEU HA H 4.295 0.002 1 88 22 16 LEU HB2 H 1.620 0.004 2 89 22 16 LEU HB3 H 1.520 0.002 2 90 22 16 LEU HD1 H 0.603 0.002 2 91 22 16 LEU HD2 H 0.184 0.002 2 92 22 16 LEU HG H 1.521 0.005 1 93 23 17 ASN H H 8.767 0.002 1 94 23 17 ASN HA H 4.722 0.002 1 95 23 17 ASN HB2 H 2.844 0.004 2 96 23 17 ASN HB3 H 2.786 0.003 2 97 23 17 ASN HD21 H 7.840 0.002 2 98 23 17 ASN HD22 H 6.929 0.002 2 99 24 18 THR H H 7.833 0.004 1 100 24 18 THR HA H 4.526 0.006 1 101 24 18 THR HB H 4.121 0.002 1 102 24 18 THR HG2 H 1.232 0.003 1 103 25 19 PRO HA H 4.437 0.003 1 104 25 19 PRO HB2 H 2.275 0.001 2 105 25 19 PRO HB3 H 1.889 0.006 2 106 25 19 PRO HD2 H 3.847 0.003 2 107 25 19 PRO HD3 H 3.674 0.003 2 108 25 19 PRO HG2 H 2.038 0.001 2 109 25 19 PRO HG3 H 1.976 0.009 2 110 26 20 VAL H H 8.202 0.003 1 111 26 20 VAL HA H 4.012 0.003 1 112 26 20 VAL HB H 2.002 0.003 1 113 26 20 VAL HG1 H 0.908 0.003 2 114 26 20 VAL HG2 H 0.881 0.005 2 115 27 21 ASP H H 8.358 0.003 1 116 27 21 ASP HA H 4.561 0.001 1 117 27 21 ASP HB2 H 2.684 0.007 2 118 27 21 ASP HB3 H 2.599 0.003 2 119 28 22 LYS_NH2 H H 8.271 0.002 1 120 28 22 LYS_NH2 HA H 4.239 0.007 1 121 28 22 LYS_NH2 HB2 H 1.896 0.001 2 122 28 22 LYS_NH2 HB3 H 1.80 0.020 2 123 28 22 LYS_NH2 HD2 H 1.72 0.020 2 124 28 22 LYS_NH2 HD3 H 1.72 0.020 2 125 28 22 LYS_NH2 HE2 H 2.968 0.005 2 126 28 22 LYS_NH2 HE3 H 2.968 0.005 2 127 28 22 LYS_NH2 HG2 H 1.38 0.020 2 128 28 22 LYS_NH2 HG3 H 1.38 0.020 2 129 28 22 LYS_NH2 HT1 H 7.626 0.001 2 130 28 22 LYS_NH2 HT2 H 7.095 0.002 2 stop_ save_