data_18773 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Staphylococcal Complement Inhibitor SCIN-B ; _BMRB_accession_number 18773 _BMRB_flat_file_name bmr18773.str _Entry_type original _Submission_date 2012-10-09 _Accession_date 2012-10-09 _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 Garcia Brandon . . 2 Laity John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 82 "13C chemical shifts" 242 "15N chemical shifts" 82 "T1 relaxation values" 64 "T2 relaxation values" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-18 update BMRB 'update entry citation' 2013-01-29 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18772 SCIN-A stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A Structurally Dynamic N-terminal Helix Is a Key Functional Determinant in Staphylococcal Complement Inhibitor (SCIN) Proteins.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23233676 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Garcia Brandon L. . 2 Summers Brady J. . 3 Ramyar Kasra X. . 4 Tzekou Apostolia . . 5 Lin Zhuoer . . 6 Ricklin Daniel . . 7 Lambris John D. . 8 Laity John H. . 9 Geisbrecht Brian V. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 288 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2870 _Page_last 2881 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SCIN-B _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SCIN-B $SCIN-B stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SCIN-B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SCIN-B _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; SSLDKYLTESQFHDKRIAEE LRTLLNKSNVYALAAGSLNP YYKRTIMMNEYRAKAALKKN DFVSMADAKVALEKIYKEID EIINR ; loop_ _Residue_seq_code _Residue_label 1 SER 2 SER 3 LEU 4 ASP 5 LYS 6 TYR 7 LEU 8 THR 9 GLU 10 SER 11 GLN 12 PHE 13 HIS 14 ASP 15 LYS 16 ARG 17 ILE 18 ALA 19 GLU 20 GLU 21 LEU 22 ARG 23 THR 24 LEU 25 LEU 26 ASN 27 LYS 28 SER 29 ASN 30 VAL 31 TYR 32 ALA 33 LEU 34 ALA 35 ALA 36 GLY 37 SER 38 LEU 39 ASN 40 PRO 41 TYR 42 TYR 43 LYS 44 ARG 45 THR 46 ILE 47 MET 48 MET 49 ASN 50 GLU 51 TYR 52 ARG 53 ALA 54 LYS 55 ALA 56 ALA 57 LEU 58 LYS 59 LYS 60 ASN 61 ASP 62 PHE 63 VAL 64 SER 65 MET 66 ALA 67 ASP 68 ALA 69 LYS 70 VAL 71 ALA 72 LEU 73 GLU 74 LYS 75 ILE 76 TYR 77 LYS 78 GLU 79 ILE 80 ASP 81 GLU 82 ILE 83 ILE 84 ASN 85 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-25 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 3T49 "Crystal Structure Of Truncated Form Of Staphylococcal Complement Inhibitor B (Scin-B) At 1.5 Angstrom" 80.00 73 100.00 100.00 4.72e-39 PDB 3T4A "Structure Of A Truncated Form Of Staphylococcal Complement Inhibitor B Bound To Human C3c At 3.4 Angstrom Resolution" 80.00 73 100.00 100.00 4.72e-39 PDB 4H6H "Crystal Structure Of Staphylococcal Complement Inhibitor Scin-b(4-85)" 96.47 87 100.00 100.00 9.06e-51 PDB 4H6I "Crystal Structure Of Staphylococcal Complement Inhibitor Scin-b" 100.00 88 100.00 100.00 1.08e-52 DBJ BAB42254 "SA1004 [Staphylococcus aureus subsp. aureus N315]" 100.00 116 100.00 100.00 1.28e-52 DBJ BAB57321 "fibrinogen-binding protein precursor [Staphylococcus aureus subsp. aureus Mu50]" 100.00 116 100.00 100.00 1.28e-52 DBJ BAB94906 "MW1041 [Staphylococcus aureus subsp. aureus MW2]" 100.00 116 100.00 100.00 1.28e-52 DBJ BAF67342 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus str. Newman]" 100.00 116 100.00 100.00 1.28e-52 DBJ BAF78032 "hypothetical protein SAHV_1149 [Staphylococcus aureus subsp. aureus Mu3]" 100.00 116 100.00 100.00 1.28e-52 EMBL CAG42867 "putative exported protein [Staphylococcus aureus subsp. aureus MSSA476]" 100.00 116 100.00 100.00 1.28e-52 EMBL CBI49030 "putative exported protein [Staphylococcus aureus subsp. aureus TW20]" 100.00 116 100.00 100.00 1.28e-52 EMBL CBX34394 "staphylococcal complement inhibitor (SCIN) [Staphylococcus aureus subsp. aureus ECT-R 2]" 100.00 116 100.00 100.00 1.28e-52 EMBL CCW21394 "Involved in expression of fibrinogen binding protein [Staphylococcus aureus M1]" 100.00 116 100.00 100.00 1.28e-52 EMBL CDP40783 "Involved in expression of fibrinogen binding protein [Staphylococcus aureus subsp. aureus]" 100.00 116 100.00 100.00 1.28e-52 GB AAW36548 "fibrinogen-binding protein precursor-related protein [Staphylococcus aureus subsp. aureus COL]" 100.00 116 100.00 100.00 1.28e-52 GB ABD22046 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 100.00 116 100.00 100.00 1.28e-52 GB ABD30229 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus NCTC 8325]" 100.00 116 100.00 100.00 1.28e-52 GB ABQ49016 "hypothetical protein SaurJH9_1216 [Staphylococcus aureus subsp. aureus JH9]" 100.00 116 100.00 100.00 1.28e-52 GB ABR52094 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus JH1]" 100.00 116 100.00 100.00 1.28e-52 REF WP_000669532 "fibrinogen-binding protein [Staphylococcus aureus]" 100.00 116 100.00 100.00 1.30e-52 REF WP_000669536 "fibrinogen-binding protein [Staphylococcus aureus]" 100.00 116 98.82 98.82 2.01e-51 REF WP_000669537 "fibrinogen-binding protein [Staphylococcus aureus]" 100.00 116 100.00 100.00 1.28e-52 REF WP_001633847 "complement inhibitor [Staphylococcus aureus]" 100.00 116 100.00 100.00 1.34e-52 REF WP_023913704 "hypothetical protein [Staphylococcus aureus]" 100.00 116 100.00 100.00 1.46e-52 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $SCIN-B 'Staphylococcus aureus' 158878 Bacteria . Staphylococcus aureus Mu50 SAV1159 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 $SCIN-B 'recombinant technology' . Escherichia coli BL21(DE3) pT7HMT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SCIN-B 800 uM '[U-13C; U-15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' collection 'data analysis' 'peak picking' processing 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_H(CA)CO(CA)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CA)CO(CA)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.0 . M pH 6.9 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D H(CA)CO(CA)NH' '3D HNCO' '3D HNCA' '3D HNCACB' 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 SCIN-B _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 3 3 LEU H H 7.756 0.03 1 2 3 3 LEU CA C 55.33 0.31 1 3 3 3 LEU CB C 41.79 0.31 1 4 3 3 LEU N N 123.01 0.14 1 5 4 4 ASP H H 7.672 0.03 1 6 4 4 ASP CA C 54.71 0.31 1 7 4 4 ASP CB C 40.59 0.31 1 8 4 4 ASP N N 120.04 0.14 1 9 5 5 LYS H H 7.572 0.03 1 10 5 5 LYS C C 176.19 0.31 1 11 5 5 LYS CA C 56.82 0.31 1 12 5 5 LYS CB C 32.21 0.31 1 13 5 5 LYS N N 120.46 0.14 1 14 6 6 TYR H H 7.599 0.03 1 15 6 6 TYR C C 175.85 0.31 1 16 6 6 TYR CA C 58.18 0.31 1 17 6 6 TYR CB C 37.81 0.31 1 18 6 6 TYR N N 119.19 0.14 1 19 7 7 LEU H H 7.515 0.03 1 20 7 7 LEU C C 177.45 0.31 1 21 7 7 LEU CA C 55.30 0.31 1 22 7 7 LEU CB C 41.91 0.31 1 23 7 7 LEU N N 121.59 0.14 1 24 8 8 THR H H 7.573 0.03 1 25 8 8 THR C C 174.82 0.31 1 26 8 8 THR CA C 62.14 0.31 1 27 8 8 THR CB C 69.33 0.31 1 28 8 8 THR N N 112.83 0.14 1 29 9 9 GLU H H 7.929 0.03 1 30 9 9 GLU C C 176.95 0.31 1 31 9 9 GLU CA C 57.37 0.31 1 32 9 9 GLU CB C 29.60 0.31 1 33 9 9 GLU N N 121.59 0.14 1 34 10 10 SER H H 7.785 0.03 1 35 10 10 SER C C 174.80 0.31 1 36 10 10 SER CA C 59.21 0.31 1 37 10 10 SER CB C 62.83 0.31 1 38 10 10 SER N N 115.23 0.14 1 39 11 11 GLN H H 7.679 0.03 1 40 11 11 GLN C C 175.10 0.31 1 41 11 11 GLN CA C 56.55 0.31 1 42 11 11 GLN CB C 28.59 0.31 1 43 11 11 GLN N N 120.60 0.14 1 44 12 12 PHE H H 7.591 0.03 1 45 12 12 PHE CA C 58.26 0.31 1 46 12 12 PHE CB C 38.86 0.31 1 47 12 12 PHE N N 119.19 0.14 1 48 13 13 HIS H H 7.508 0.03 1 49 13 13 HIS C C 176.22 0.31 1 50 13 13 HIS CA C 57.26 0.31 1 51 13 13 HIS CB C 30.10 0.31 1 52 13 13 HIS N N 119.76 0.14 1 53 14 14 ASP H H 7.538 0.03 1 54 14 14 ASP C C 176.60 0.31 1 55 14 14 ASP CA C 55.32 0.31 1 56 14 14 ASP CB C 39.96 0.31 1 57 14 14 ASP N N 120.60 0.14 1 58 15 15 LYS H H 7.619 0.03 1 59 15 15 LYS C C 176.38 0.31 1 60 15 15 LYS CA C 57.80 0.31 1 61 15 15 LYS CB C 32.08 0.31 1 62 15 15 LYS N N 120.32 0.14 1 63 16 16 ARG H H 7.706 0.03 1 64 16 16 ARG C C 177.74 0.31 1 65 16 16 ARG CA C 58.00 0.31 1 66 16 16 ARG CB C 29.42 0.31 1 67 16 16 ARG N N 119.61 0.14 1 68 17 17 ILE H H 7.483 0.03 1 69 17 17 ILE C C 179.32 0.31 1 70 17 17 ILE CA C 62.93 0.31 1 71 17 17 ILE CB C 37.11 0.31 1 72 17 17 ILE N N 118.91 0.14 1 73 18 18 ALA H H 7.319 0.03 1 74 18 18 ALA C C 176.25 0.31 1 75 18 18 ALA CA C 55.24 0.31 1 76 18 18 ALA CB C 18.10 0.31 1 77 18 18 ALA N N 122.44 0.14 1 78 19 19 GLU H H 7.346 0.03 1 79 19 19 GLU C C 179.41 0.31 1 80 19 19 GLU CA C 58.75 0.31 1 81 19 19 GLU CB C 29.02 0.31 1 82 19 19 GLU N N 117.07 0.14 1 83 20 20 GLU H H 7.948 0.03 1 84 20 20 GLU C C 179.69 0.31 1 85 20 20 GLU CA C 58.93 0.31 1 86 20 20 GLU CB C 29.42 0.31 1 87 20 20 GLU N N 119.90 0.14 1 88 21 21 LEU H H 8.276 0.03 1 89 21 21 LEU C C 177.77 0.31 1 90 21 21 LEU CA C 57.49 0.31 1 91 21 21 LEU CB C 41.69 0.31 1 92 21 21 LEU N N 120.04 0.14 1 93 22 22 ARG H H 8.002 0.03 1 94 22 22 ARG C C 178.31 0.31 1 95 22 22 ARG CA C 60.35 0.31 1 96 22 22 ARG CB C 29.70 0.31 1 97 22 22 ARG N N 119.19 0.14 1 98 23 23 THR H H 7.620 0.03 1 99 23 23 THR C C 176.60 0.31 1 100 23 23 THR CA C 66.52 0.31 1 101 23 23 THR CB C 68.08 0.31 1 102 23 23 THR N N 115.51 0.14 1 103 24 24 LEU H H 7.373 0.03 1 104 24 24 LEU C C 181.12 0.31 1 105 24 24 LEU CA C 57.84 0.31 1 106 24 24 LEU CB C 42.21 0.31 1 107 24 24 LEU N N 121.03 0.14 1 108 25 25 LEU H H 8.548 0.03 1 109 25 25 LEU C C 178.94 0.31 1 110 25 25 LEU CA C 57.53 0.31 1 111 25 25 LEU CB C 41.27 0.31 1 112 25 25 LEU N N 124.00 0.14 1 113 26 26 ASN H H 7.592 0.03 1 114 26 26 ASN C C 175.83 0.31 1 115 26 26 ASN CA C 54.38 0.31 1 116 26 26 ASN CB C 37.79 0.31 1 117 26 26 ASN N N 117.49 0.14 1 118 27 27 LYS H H 7.020 0.03 1 119 27 27 LYS C C 176.52 0.31 1 120 27 27 LYS CA C 55.95 0.31 1 121 27 27 LYS CB C 33.13 0.31 1 122 27 27 LYS N N 115.80 0.14 1 123 28 28 SER H H 7.510 0.03 1 124 28 28 SER C C 176.04 0.31 1 125 28 28 SER CA C 62.86 0.31 1 126 28 28 SER CB C 62.06 0.31 1 127 28 28 SER N N 117.63 0.14 1 128 29 29 ASN H H 7.947 0.03 1 129 29 29 ASN C C 177.23 0.31 1 130 29 29 ASN CA C 56.13 0.31 1 131 29 29 ASN CB C 37.47 0.31 1 132 29 29 ASN N N 119.19 0.14 1 133 30 30 VAL H H 7.237 0.03 1 134 30 30 VAL C C 178.24 0.31 1 135 30 30 VAL CA C 65.70 0.31 1 136 30 30 VAL CB C 31.25 0.31 1 137 30 30 VAL N N 120.46 0.14 1 138 31 31 TYR H H 7.127 0.03 1 139 31 31 TYR C C 177.15 0.31 1 140 31 31 TYR CA C 63.36 0.31 1 141 31 31 TYR CB C 38.35 0.31 1 142 31 31 TYR N N 119.19 0.14 1 143 32 32 ALA H H 8.438 0.03 1 144 32 32 ALA C C 179.96 0.31 1 145 32 32 ALA CA C 55.38 0.31 1 146 32 32 ALA CB C 17.58 0.31 1 147 32 32 ALA N N 121.59 0.14 1 148 33 33 LEU H H 7.237 0.03 1 149 33 33 LEU C C 180.50 0.31 1 150 33 33 LEU CA C 57.20 0.31 1 151 33 33 LEU CB C 41.28 0.31 1 152 33 33 LEU N N 118.20 0.14 1 153 34 34 ALA H H 7.428 0.03 1 154 34 34 ALA C C 178.32 0.31 1 155 34 34 ALA CA C 54.41 0.31 1 156 34 34 ALA CB C 17.80 0.31 1 157 34 34 ALA N N 123.15 0.14 1 158 35 35 ALA H H 7.755 0.03 1 159 35 35 ALA C C 179.02 0.31 1 160 35 35 ALA CA C 51.92 0.31 1 161 35 35 ALA CB C 17.87 0.31 1 162 35 35 ALA N N 115.23 0.14 1 163 36 36 GLY H H 7.483 0.03 1 164 36 36 GLY CA C 47.33 0.31 1 165 36 36 GLY N N 108.30 0.14 1 166 37 37 SER H H 7.455 0.03 1 167 37 37 SER C C 173.55 0.31 1 168 37 37 SER CA C 57.85 0.31 1 169 37 37 SER CB C 63.10 0.31 1 170 37 37 SER N N 112.69 0.14 1 171 38 38 LEU H H 6.913 0.03 1 172 38 38 LEU C C 175.39 0.31 1 173 38 38 LEU CA C 52.84 0.31 1 174 38 38 LEU CB C 43.76 0.31 1 175 38 38 LEU N N 120.18 0.14 1 176 39 39 ASN H H 8.248 0.03 1 177 39 39 ASN C C 175.35 0.31 1 178 39 39 ASN CA C 52.83 0.31 1 179 39 39 ASN CB C 39.35 0.31 1 180 39 39 ASN N N 118.77 0.14 1 181 40 40 PRO CA C 65.16 0.31 1 182 40 40 PRO CB C 31.96 0.31 1 183 41 41 TYR H H 8.138 0.03 1 184 41 41 TYR C C 177.45 0.31 1 185 41 41 TYR CA C 60.80 0.31 1 186 41 41 TYR CB C 39.41 0.31 1 187 41 41 TYR N N 118.06 0.14 1 188 42 42 TYR H H 7.592 0.03 1 189 42 42 TYR C C 176.63 0.31 1 190 42 42 TYR CA C 63.46 0.31 1 191 42 42 TYR CB C 37.53 0.31 1 192 42 42 TYR N N 118.34 0.14 1 193 43 43 LYS H H 8.330 0.03 1 194 43 43 LYS C C 178.00 0.31 1 195 43 43 LYS CA C 60.01 0.31 1 196 43 43 LYS CB C 31.92 0.31 1 197 43 43 LYS N N 119.61 0.14 1 198 44 44 ARG H H 7.591 0.03 1 199 44 44 ARG C C 178.18 0.31 1 200 44 44 ARG CA C 59.16 0.31 1 201 44 44 ARG CB C 29.58 0.31 1 202 44 44 ARG N N 117.35 0.14 1 203 45 45 THR H H 7.456 0.03 1 204 45 45 THR C C 177.05 0.31 1 205 45 45 THR CA C 66.87 0.31 1 206 45 45 THR N N 116.64 0.14 1 207 46 46 ILE H H 7.701 0.03 1 208 46 46 ILE C C 176.51 0.31 1 209 46 46 ILE CA C 66.25 0.31 1 210 46 46 ILE CB C 37.81 0.31 1 211 46 46 ILE N N 123.01 0.14 1 212 47 47 MET H H 7.646 0.03 1 213 47 47 MET C C 178.87 0.31 1 214 47 47 MET CA C 58.58 0.31 1 215 47 47 MET CB C 31.90 0.31 1 216 47 47 MET N N 117.07 0.14 1 217 48 48 MET H H 7.893 0.03 1 218 48 48 MET C C 178.47 0.31 1 219 48 48 MET CA C 58.16 0.31 1 220 48 48 MET CB C 31.97 0.31 1 221 48 48 MET N N 118.06 0.14 1 222 49 49 ASN H H 7.510 0.03 1 223 49 49 ASN C C 176.77 0.31 1 224 49 49 ASN CA C 56.25 0.31 1 225 49 49 ASN CB C 38.75 0.31 1 226 49 49 ASN N N 117.63 0.14 1 227 50 50 GLU H H 8.820 0.03 1 228 50 50 GLU C C 177.46 0.31 1 229 50 50 GLU CA C 59.89 0.31 1 230 50 50 GLU CB C 29.37 0.31 1 231 50 50 GLU N N 124.42 0.14 1 232 51 51 TYR H H 7.428 0.03 1 233 51 51 TYR C C 178.55 0.31 1 234 51 51 TYR CA C 61.22 0.31 1 235 51 51 TYR CB C 37.22 0.31 1 236 51 51 TYR N N 118.48 0.14 1 237 52 52 ARG H H 7.620 0.03 1 238 52 52 ARG C C 178.78 0.31 1 239 52 52 ARG CA C 59.05 0.31 1 240 52 52 ARG CB C 30.35 0.31 1 241 52 52 ARG N N 118.62 0.14 1 242 53 53 ALA H H 8.138 0.03 1 243 53 53 ALA C C 178.05 0.31 1 244 53 53 ALA CA C 54.75 0.31 1 245 53 53 ALA CB C 20.00 0.31 1 246 53 53 ALA N N 121.74 0.14 1 247 54 54 LYS H H 7.894 0.03 1 248 54 54 LYS C C 179.20 0.31 1 249 54 54 LYS CA C 60.01 0.31 1 250 54 54 LYS CB C 32.00 0.31 1 251 54 54 LYS N N 116.79 0.14 1 252 55 55 ALA H H 7.383 0.03 1 253 55 55 ALA C C 179.25 0.31 1 254 55 55 ALA CA C 54.40 0.31 1 255 55 55 ALA CB C 17.32 0.31 1 256 55 55 ALA N N 121.45 0.14 1 257 56 56 ALA H H 7.483 0.03 1 258 56 56 ALA C C 179.64 0.31 1 259 56 56 ALA CA C 54.67 0.31 1 260 56 56 ALA CB C 17.76 0.31 1 261 56 56 ALA N N 120.75 0.14 1 262 57 57 LEU H H 7.728 0.03 1 263 57 57 LEU C C 179.64 0.31 1 264 57 57 LEU CA C 57.28 0.31 1 265 57 57 LEU CB C 42.17 0.31 1 266 57 57 LEU N N 117.78 0.14 1 267 58 58 LYS H H 7.101 0.03 1 268 58 58 LYS C C 177.62 0.31 1 269 58 58 LYS CA C 58.49 0.31 1 270 58 58 LYS CB C 31.90 0.31 1 271 58 58 LYS N N 118.77 0.14 1 272 59 59 LYS H H 6.992 0.03 1 273 59 59 LYS C C 175.67 0.31 1 274 59 59 LYS CA C 55.85 0.31 1 275 59 59 LYS CB C 32.82 0.31 1 276 59 59 LYS N N 115.37 0.14 1 277 60 60 ASN H H 7.430 0.03 1 278 60 60 ASN C C 172.66 0.31 1 279 60 60 ASN CA C 53.52 0.31 1 280 60 60 ASN CB C 37.21 0.31 1 281 60 60 ASN N N 117.07 0.14 1 282 61 61 ASP H H 6.964 0.03 1 283 61 61 ASP C C 175.12 0.31 1 284 61 61 ASP CA C 51.58 0.31 1 285 61 61 ASP CB C 41.27 0.31 1 286 61 61 ASP N N 114.67 0.14 1 287 62 62 PHE H H 7.946 0.03 1 288 62 62 PHE C C 177.10 0.31 1 289 62 62 PHE CA C 61.58 0.31 1 290 62 62 PHE CB C 38.76 0.31 1 291 62 62 PHE N N 125.41 0.14 1 292 63 63 VAL H H 7.674 0.03 1 293 63 63 VAL C C 178.16 0.31 1 294 63 63 VAL CA C 66.27 0.31 1 295 63 63 VAL CB C 31.14 0.31 1 296 63 63 VAL N N 119.90 0.14 1 297 64 64 SER H H 7.263 0.03 1 298 64 64 SER C C 177.28 0.31 1 299 64 64 SER CA C 61.09 0.31 1 300 64 64 SER CB C 62.06 0.31 1 301 64 64 SER N N 114.81 0.14 1 302 65 65 MET H H 8.001 0.03 1 303 65 65 MET C C 176.44 0.31 1 304 65 65 MET CA C 59.83 0.31 1 305 65 65 MET CB C 34.40 0.31 1 306 65 65 MET N N 120.60 0.14 1 307 66 66 ALA H H 7.537 0.03 1 308 66 66 ALA C C 179.33 0.31 1 309 66 66 ALA CA C 55.27 0.31 1 310 66 66 ALA CB C 17.24 0.31 1 311 66 66 ALA N N 121.03 0.14 1 312 67 67 ASP H H 7.319 0.03 1 313 67 67 ASP C C 178.39 0.31 1 314 67 67 ASP CA C 56.90 0.31 1 315 67 67 ASP CB C 40.76 0.31 1 316 67 67 ASP N N 117.35 0.14 1 317 68 68 ALA H H 7.564 0.03 1 318 68 68 ALA C C 178.00 0.31 1 319 68 68 ALA CA C 54.10 0.31 1 320 68 68 ALA CB C 17.24 0.31 1 321 68 68 ALA N N 121.45 0.14 1 322 69 69 LYS H H 7.886 0.03 1 323 69 69 LYS C C 177.06 0.31 1 324 69 69 LYS CA C 59.70 0.31 1 325 69 69 LYS CB C 32.34 0.31 1 326 69 69 LYS N N 118.91 0.14 1 327 70 70 VAL H H 7.172 0.03 1 328 70 70 VAL C C 177.77 0.31 1 329 70 70 VAL CA C 65.36 0.31 1 330 70 70 VAL CB C 31.54 0.31 1 331 70 70 VAL N N 116.93 0.14 1 332 71 71 ALA H H 7.156 0.03 1 333 71 71 ALA C C 180.75 0.31 1 334 71 71 ALA CA C 54.86 0.31 1 335 71 71 ALA CB C 17.89 0.31 1 336 71 71 ALA N N 121.17 0.14 1 337 72 72 LEU H H 7.592 0.03 1 338 72 72 LEU C C 175.98 0.31 1 339 72 72 LEU CA C 56.55 0.31 1 340 72 72 LEU CB C 41.35 0.31 1 341 72 72 LEU N N 118.20 0.14 1 342 73 73 GLU H H 7.702 0.03 1 343 73 73 GLU C C 179.34 0.31 1 344 73 73 GLU CA C 59.35 0.31 1 345 73 73 GLU CB C 29.12 0.31 1 346 73 73 GLU N N 116.36 0.14 1 347 74 74 LYS H H 7.592 0.03 1 348 74 74 LYS C C 178.47 0.31 1 349 74 74 LYS CA C 59.16 0.31 1 350 74 74 LYS CB C 32.50 0.31 1 351 74 74 LYS N N 117.35 0.14 1 352 75 75 ILE H H 7.183 0.03 1 353 75 75 ILE C C 176.51 0.31 1 354 75 75 ILE CA C 60.63 0.31 1 355 75 75 ILE CB C 37.76 0.31 1 356 75 75 ILE N N 118.62 0.14 1 357 76 76 TYR H H 7.756 0.03 1 358 76 76 TYR C C 177.14 0.31 1 359 76 76 TYR CA C 56.89 0.31 1 360 76 76 TYR CB C 34.40 0.31 1 361 76 76 TYR N N 122.30 0.14 1 362 77 77 LYS H H 7.264 0.03 1 363 77 77 LYS C C 178.54 0.31 1 364 77 77 LYS CA C 59.09 0.31 1 365 77 77 LYS CB C 31.90 0.31 1 366 77 77 LYS N N 117.78 0.14 1 367 78 78 GLU H H 7.592 0.03 1 368 78 78 GLU C C 179.24 0.31 1 369 78 78 GLU CA C 59.57 0.31 1 370 78 78 GLU CB C 29.88 0.31 1 371 78 78 GLU N N 118.20 0.14 1 372 79 79 ILE H H 7.784 0.03 1 373 79 79 ILE C C 176.99 0.31 1 374 79 79 ILE CA C 65.34 0.31 1 375 79 79 ILE CB C 37.45 0.31 1 376 79 79 ILE N N 119.19 0.14 1 377 80 80 ASP H H 8.467 0.03 1 378 80 80 ASP C C 178.17 0.31 1 379 80 80 ASP CA C 57.53 0.31 1 380 80 80 ASP CB C 39.97 0.31 1 381 80 80 ASP N N 120.32 0.14 1 382 81 81 GLU H H 7.455 0.03 1 383 81 81 GLU C C 178.00 0.31 1 384 81 81 GLU CA C 58.45 0.31 1 385 81 81 GLU CB C 29.41 0.31 1 386 81 81 GLU N N 115.94 0.14 1 387 82 82 ILE H H 7.237 0.03 1 388 82 82 ILE C C 177.84 0.31 1 389 82 82 ILE CA C 63.44 0.31 1 390 82 82 ILE CB C 38.60 0.31 1 391 82 82 ILE N N 118.34 0.14 1 392 83 83 ILE H H 7.729 0.03 1 393 83 83 ILE C C 176.29 0.31 1 394 83 83 ILE CA C 62.19 0.31 1 395 83 83 ILE CB C 37.24 0.31 1 396 83 83 ILE N N 116.64 0.14 1 397 84 84 ASN H H 7.456 0.03 1 398 84 84 ASN C C 173.74 0.31 1 399 84 84 ASN CA C 53.11 0.31 1 400 84 84 ASN CB C 38.45 0.31 1 401 84 84 ASN N N 119.19 0.14 1 402 85 85 ARG H H 6.992 0.03 1 403 85 85 ARG C C 180.59 0.31 1 404 85 85 ARG CA C 57.61 0.31 1 405 85 85 ARG CB C 30.95 0.31 1 406 85 85 ARG N N 125.27 0.14 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Iz _T1_value_units s-1 _Mol_system_component_name SCIN-B _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 LEU N 1.419 0.007 2 5 LYS N 1.569 0.005 3 6 TYR N 1.646 0.003 4 7 LEU N 1.546 0.003 5 8 THR N 1.558 0.005 6 9 GLU N 1.705 0.008 7 11 GLN N 1.579 0.017 8 13 HIS N 1.345 0.036 9 14 ASP N 1.548 0.012 10 15 LYS N 1.438 0.006 11 16 ARG N 1.593 0.007 12 17 ILE N 1.313 0.005 13 18 ALA N 1.400 0.004 14 19 GLU N 1.321 0.003 15 20 GLU N 1.292 0.004 16 21 LEU N 1.375 0.005 17 22 ARG N 1.250 0.004 18 23 THR N 1.279 0.004 19 24 LEU N 1.325 0.004 20 25 LEU N 1.430 0.006 21 27 LYS N 1.308 0.005 22 29 ASN N 1.449 0.010 23 30 VAL N 1.203 0.004 24 31 TYR N 1.359 0.004 25 32 ALA N 1.384 0.003 26 34 ALA N 1.353 0.005 27 36 GLY N 1.457 0.006 28 37 SER N 1.425 0.043 29 38 LEU N 1.356 0.004 30 39 ASN N 1.418 0.009 31 41 TYR N 1.463 0.005 32 43 LYS N 1.374 0.008 33 45 THR N 1.371 0.006 34 46 ILE N 1.470 0.010 35 47 MET N 1.294 0.004 36 48 MET N 1.388 0.006 37 50 GLU N 1.393 0.005 38 51 TYR N 1.320 0.003 39 53 ALA N 1.337 0.004 40 54 LYS N 1.486 0.006 41 55 ALA N 1.320 0.004 42 56 ALA N 1.428 0.007 43 57 LEU N 1.313 0.004 44 58 LYS N 1.471 0.005 45 59 LYS N 1.449 0.007 46 60 ASN N 1.370 0.005 47 61 ASP N 1.379 0.004 48 62 PHE N 1.262 0.007 49 64 SER N 1.317 0.004 50 65 MET N 1.362 0.004 51 67 ASP N 1.396 0.004 52 68 ALA N 1.319 0.004 53 69 LYS N 1.285 0.004 54 70 VAL N 1.322 0.004 55 71 ALA N 1.522 0.005 56 73 GLU N 1.402 0.004 57 75 ILE N 1.539 0.007 58 76 TYR N 1.273 0.005 59 79 ILE N 1.413 0.006 60 80 ASP N 1.389 0.004 61 81 GLU N 1.407 0.004 62 83 ILE N 1.341 0.005 63 84 ASN N 1.516 0.004 64 85 ARG N 1.394 0.003 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type I(+,-) _T2_value_units s-1 _Mol_system_component_name SCIN-B _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 LEU N 4.29 0.19 . . 2 5 LYS N 4.44 0.14 . . 3 6 TYR N 5.97 0.07 . . 4 7 LEU N 7.98 0.16 . . 5 8 THR N 6.97 0.21 . . 6 9 GLU N 5.36 0.22 . . 7 11 GLN N 9.2 1 . . 8 13 HIS N 10.4 2.6 . . 9 14 ASP N 10.4 0.7 . . 10 15 LYS N 14 0.7 . . 11 16 ARG N 11.76 0.49 . . 12 17 ILE N 19.3 0.8 . . 13 18 ALA N 13.64 0.34 . . 14 19 GLU N 16.11 0.39 . . 15 20 GLU N 18.1 0.7 . . 16 21 LEU N 14.7 0.6 . . 17 22 ARG N 19.2 0.9 . . 18 23 THR N 16.8 0.7 . . 19 24 LEU N 15 0.6 . . 20 25 LEU N 13.5 0.6 . . 21 27 LYS N 15.5 0.7 . . 22 29 ASN N 14.6 1 . . 23 30 VAL N 19 0.9 . . 24 31 TYR N 17.7 0.7 . . 25 32 ALA N 15.26 0.41 . . 26 34 ALA N 12.68 0.38 . . 27 36 GLY N 11.3 0.6 . . 28 37 SER N 11 3.3 . . 29 38 LEU N 16.3 0.6 . . 30 39 ASN N 14.4 0.9 . . 31 41 TYR N 14.73 0.49 . . 32 43 LYS N 13.1 0.7 . . 33 45 THR N 17 0.9 . . 34 46 ILE N 17.8 1.2 . . 35 47 MET N 16.9 0.6 . . 36 48 MET N 14.5 0.5 . . 37 50 GLU N 13.7 0.46 . . 38 51 TYR N 16.73 0.47 . . 39 53 ALA N 15.17 0.45 . . 40 54 LYS N 14.4 0.6 . . 41 55 ALA N 16.3 0.6 . . 42 56 ALA N 14 0.7 . . 43 57 LEU N 17 0.6 . . 44 58 LYS N 13.82 0.45 . . 45 59 LYS N 11.7 0.5 . . 46 60 ASN N 15.7 0.6 . . 47 61 ASP N 12.01 0.3 . . 48 62 PHE N 14.1 0.9 . . 49 64 SER N 14.48 0.46 . . 50 65 MET N 16.1 0.5 . . 51 67 ASP N 13.89 0.35 . . 52 68 ALA N 13.02 0.47 . . 53 69 LYS N 18 0.6 . . 54 70 VAL N 16.7 0.6 . . 55 71 ALA N 14.44 0.45 . . 56 73 GLU N 14.68 0.45 . . 57 75 ILE N 15.1 0.7 . . 58 76 TYR N 16.1 0.8 . . 59 79 ILE N 16.2 0.7 . . 60 80 ASP N 15 0.5 . . 61 81 GLU N 16.1 0.5 . . 62 83 ILE N 19.5 0.8 . . 63 84 ASN N 11.64 0.27 . . 64 85 ARG N 2.59 0.07 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name SCIN-B _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 LEU -0.071 0.009 5 LYS 0.006 0.005 6 TYR 0.083 0.004 7 LEU 0.096 0.003 8 THR 0.149 0.003 9 GLU 0.200 0.005 11 GLN 0.420 0.023 13 HIS 0.478 0.021 14 ASP 0.538 0.009 15 LYS 0.569 0.010 16 ARG 0.688 0.015 17 ILE 0.680 0.004 18 ALA 0.752 0.004 19 GLU 0.782 0.005 20 GLU 0.734 0.017 21 LEU 0.729 0.010 22 ARG 0.824 0.014 23 THR 0.766 0.009 24 LEU 0.829 0.006 25 LEU 0.735 0.018 27 LYS 0.805 0.013 29 ASN 0.746 0.014 30 VAL 0.610 0.005 31 TYR 0.759 0.013 32 ALA 0.822 0.004 34 ALA 0.848 0.028 36 GLY 0.712 0.016 37 SER 0.621 0.044 38 LEU 0.641 0.016 39 ASN 0.606 0.022 41 TYR 0.749 0.009 43 LYS 0.767 0.017 45 THR 0.766 0.020 46 ILE 0.919 0.026 47 MET 0.739 0.013 48 MET 0.650 0.008 50 GLU 0.772 0.013 51 TYR 0.839 0.004 53 ALA 0.784 0.011 54 LYS 0.702 0.009 55 ALA 0.876 0.015 56 ALA 0.742 0.008 57 LEU 0.840 0.015 58 LYS 0.791 0.004 59 LYS 0.756 0.008 60 ASN 0.754 0.006 61 ASP 0.687 0.005 62 PHE 0.708 0.004 64 SER 0.680 0.014 65 MET 0.788 0.004 67 ASP 0.749 0.005 69 LYS 0.700 0.017 70 VAL 0.711 0.011 71 ALA 0.740 0.007 73 GLU 0.829 0.009 75 ILE 0.694 0.013 76 TYR 0.758 0.009 79 ILE 0.796 0.015 80 ASP 0.779 0.010 81 GLU 0.781 0.012 83 ILE 0.769 0.014 84 ASN 0.598 0.005 85 ARG 0.075 0.005 stop_ save_