data_18772 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Staphylococcal Complement Inhibitor SCIN-A ; _BMRB_accession_number 18772 _BMRB_flat_file_name bmr18772.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" 78 "13C chemical shifts" 240 "15N chemical shifts" 78 "T1 relaxation values" 63 "T2 relaxation values" 63 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 18773 SCIN-B 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-A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SCIN-A $SCIN-A 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-A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SCIN-A _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; STSLPTSNEYQNEKLANELK SLLDELNVNELATGSLNTYY KRTIKISGQKAMYALKSKDF KKMSEAKYQLQKIYNEIDEA LKSKY ; loop_ _Residue_seq_code _Residue_label 1 SER 2 THR 3 SER 4 LEU 5 PRO 6 THR 7 SER 8 ASN 9 GLU 10 TYR 11 GLN 12 ASN 13 GLU 14 LYS 15 LEU 16 ALA 17 ASN 18 GLU 19 LEU 20 LYS 21 SER 22 LEU 23 LEU 24 ASP 25 GLU 26 LEU 27 ASN 28 VAL 29 ASN 30 GLU 31 LEU 32 ALA 33 THR 34 GLY 35 SER 36 LEU 37 ASN 38 THR 39 TYR 40 TYR 41 LYS 42 ARG 43 THR 44 ILE 45 LYS 46 ILE 47 SER 48 GLY 49 GLN 50 LYS 51 ALA 52 MET 53 TYR 54 ALA 55 LEU 56 LYS 57 SER 58 LYS 59 ASP 60 PHE 61 LYS 62 LYS 63 MET 64 SER 65 GLU 66 ALA 67 LYS 68 TYR 69 GLN 70 LEU 71 GLN 72 LYS 73 ILE 74 TYR 75 ASN 76 GLU 77 ILE 78 ASP 79 GLU 80 ALA 81 LEU 82 LYS 83 SER 84 LYS 85 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 2QFF "Crystal Structure Of Staphylococcal Complement Inhibitor" 96.47 82 97.56 97.56 2.20e-46 PDB 2WIN "C3 Convertase (C3bbb) Stabilized By Scin" 100.00 92 100.00 100.00 2.34e-51 PDB 3L3O "Staphylococcal Complement Inhibitor (Scin) In Complex With Human Complement Component C3c" 100.00 88 100.00 100.00 1.07e-50 PDB 3L5N "Staphylococcal Complement Inhibitor (Scin) In Complex With Human Complement Component C3b" 100.00 88 100.00 100.00 1.07e-50 PDB 3NMS "Staphylococcal Complement Inhibitor (Scin) In Complex With Human Complement C3c" 100.00 88 100.00 100.00 1.07e-50 PDB 3OHX "Molecular Basis For Complement Recognition And Inhibition Determined By Crystallographic Studies Of The Staphylococcal Compleme" 100.00 88 100.00 100.00 1.07e-50 DBJ BAB43028 "hypothetical protein [Staphylococcus aureus subsp. aureus N315]" 100.00 116 98.82 98.82 1.81e-49 DBJ BAB58104 "hypothetical protein [Staphylococcus aureus subsp. aureus Mu50]" 100.00 116 100.00 100.00 1.15e-50 DBJ BAB95749 "hypothetical protein [Staphylococcus aureus subsp. aureus MW2]" 100.00 116 100.00 100.00 1.15e-50 DBJ BAF68148 "staphylococcal complement inhibitor SCIN [Staphylococcus aureus subsp. aureus str. Newman]" 100.00 116 100.00 100.00 1.15e-50 DBJ BAF78810 "hypothetical protein SAHV_1927 [Staphylococcus aureus subsp. aureus Mu3]" 100.00 116 100.00 100.00 1.15e-50 EMBL CAG41021 "putative exported protein [Staphylococcus aureus subsp. aureus MRSA252]" 100.00 116 100.00 100.00 1.15e-50 EMBL CAG43672 "putative exported protein [Staphylococcus aureus subsp. aureus MSSA476]" 100.00 116 100.00 100.00 1.15e-50 EMBL CBI49810 "staphylococcal complement inhibitor SCIN [Staphylococcus aureus subsp. aureus TW20]" 100.00 116 98.82 98.82 1.81e-49 EMBL CBX35157 "staphylococcal complement inhibitor (SCIN) [Staphylococcus aureus subsp. aureus ECT-R 2]" 100.00 116 98.82 98.82 1.81e-49 EMBL CCE59622 "putative exported protein [Staphylococcus argenteus]" 100.00 116 98.82 98.82 1.81e-49 GB AAL82379 "involved in expression of fibrinogen binding protein [Staphylococcus phage 13]" 100.00 116 98.82 98.82 1.81e-49 GB ABD22701 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 100.00 116 100.00 100.00 1.15e-50 GB ABD31213 "conserved hypothetical phage protein [Staphylococcus aureus subsp. aureus NCTC 8325]" 100.00 116 98.82 98.82 1.81e-49 GB ABF73224 "Staphylococcal complement inhibitor [Staphylococcus phage phiNM3]" 100.00 116 100.00 100.00 1.15e-50 GB ABQ49783 "hypothetical protein SaurJH9_1999 [Staphylococcus aureus subsp. aureus JH9]" 100.00 116 100.00 100.00 1.15e-50 REF NP_803404 "involved in expression of fibrinogen binding protein [Staphylococcus phage 13]" 100.00 116 98.82 98.82 1.81e-49 REF NP_835579 "hypothetical protein SA1754 [Staphylococcus phage phiN315]" 100.00 116 98.82 98.82 1.81e-49 REF WP_000702262 "MULTISPECIES: hypothetical protein [Bacteria]" 100.00 116 98.82 98.82 1.81e-49 REF WP_000702263 "hypothetical protein [Staphylococcus aureus]" 100.00 116 100.00 100.00 1.15e-50 REF WP_001591359 "complement inhibitor SCIN [Staphylococcus aureus]" 96.47 82 98.78 100.00 2.59e-48 SP A6QIG6 "RecName: Full=Staphylococcal complement inhibitor; Short=SCIN; Flags: Precursor" 100.00 116 100.00 100.00 1.15e-50 SP A7X482 "RecName: Full=Staphylococcal complement inhibitor; Short=SCIN; Flags: Precursor" 100.00 116 100.00 100.00 1.15e-50 SP Q2FFF8 "RecName: Full=Staphylococcal complement inhibitor; Short=SCIN; Flags: Precursor" 100.00 116 100.00 100.00 1.15e-50 SP Q2FWV6 "RecName: Full=Staphylococcal complement inhibitor; Short=SCIN; Flags: Precursor [Staphylococcus aureus subsp. aureus NCTC 8325]" 100.00 116 98.82 98.82 1.81e-49 SP Q6G7Z2 "RecName: Full=Staphylococcal complement inhibitor; Short=SCIN; Flags: Precursor" 100.00 116 100.00 100.00 1.15e-50 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-A 'Staphylococcus aureus' 158878 Bacteria . Staphylococcus aureus Mu50 SAV1942 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-A '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-A 800 uM '[U-13C; U-15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _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_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_H(CA)CO(CA)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CA)CO(CA)NH' _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 HNCA' '3D HNCO' '3D H(CA)CO(CA)NH' 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-A _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 SER C C 173.48 0.31 1 2 3 3 SER CA C 57.66 0.31 1 3 3 3 SER CB C 63.79 0.31 1 4 4 4 LEU H H 7.57 0.03 1 5 4 4 LEU C C 175.18 0.31 1 6 4 4 LEU CA C 52.34 0.31 1 7 4 4 LEU CB C 43.12 0.31 1 8 4 4 LEU N N 123.03 0.14 1 9 5 5 PRO CA C 62.91 0.31 1 10 5 5 PRO CB C 32.06 0.31 1 11 6 6 THR H H 7.59 0.03 1 12 6 6 THR C C 174.34 0.31 1 13 6 6 THR CA C 60.98 0.31 1 14 6 6 THR CB C 69.79 0.31 1 15 6 6 THR N N 112.56 0.14 1 16 7 7 SER H H 7.81 0.03 1 17 7 7 SER C C 173.89 0.31 1 18 7 7 SER CA C 57.87 0.31 1 19 7 7 SER CB C 63.99 0.31 1 20 7 7 SER N N 117.51 0.14 1 21 8 8 ASN C C 175.58 0.31 1 22 8 8 ASN CA C 53.73 0.31 1 23 8 8 ASN CB C 38.84 0.31 1 24 9 9 GLU H H 8.08 0.03 1 25 9 9 GLU C C 177.22 0.31 1 26 9 9 GLU CA C 58.19 0.31 1 27 9 9 GLU CB C 29.57 0.31 1 28 9 9 GLU N N 120.76 0.14 1 29 10 10 TYR H H 7.67 0.03 1 30 10 10 TYR C C 177.03 0.31 1 31 10 10 TYR CA C 59.74 0.31 1 32 10 10 TYR CB C 38.17 0.31 1 33 10 10 TYR N N 120.62 0.14 1 34 11 11 GLN H H 7.78 0.03 1 35 11 11 GLN C C 177.77 0.31 1 36 11 11 GLN CA C 57.76 0.31 1 37 11 11 GLN CB C 28.56 0.31 1 38 11 11 GLN N N 118.93 0.14 1 39 12 12 ASN H H 7.81 0.03 1 40 12 12 ASN C C 176.20 0.31 1 41 12 12 ASN CA C 56.14 0.31 1 42 12 12 ASN CB C 38.63 0.31 1 43 12 12 ASN N N 120.06 0.14 1 44 13 13 GLU H H 7.65 0.03 1 45 13 13 GLU C C 177.81 0.31 1 46 13 13 GLU CA C 58.59 0.31 1 47 13 13 GLU CB C 29.53 0.31 1 48 13 13 GLU N N 120.20 0.14 1 49 14 14 LYS H H 7.54 0.03 1 50 14 14 LYS C C 178.40 0.31 1 51 14 14 LYS CA C 58.84 0.31 1 52 14 14 LYS CB C 32.60 0.31 1 53 14 14 LYS N N 119.91 0.14 1 54 15 15 LEU H H 7.21 0.03 1 55 15 15 LEU C C 177.61 0.31 1 56 15 15 LEU CA C 57.06 0.31 1 57 15 15 LEU CB C 41.45 0.31 1 58 15 15 LEU N N 120.48 0.14 1 59 16 16 ALA H H 7.84 0.03 1 60 16 16 ALA C C 179.58 0.31 1 61 16 16 ALA CA C 55.14 0.31 1 62 16 16 ALA CB C 17.98 0.31 1 63 16 16 ALA N N 121.33 0.14 1 64 17 17 ASN H H 7.73 0.03 1 65 17 17 ASN C C 178.26 0.31 1 66 17 17 ASN CA C 55.66 0.31 1 67 17 17 ASN CB C 38.09 0.31 1 68 17 17 ASN N N 116.52 0.14 1 69 18 18 GLU H H 7.89 0.03 1 70 18 18 GLU C C 179.50 0.31 1 71 18 18 GLU CA C 58.94 0.31 1 72 18 18 GLU CB C 29.85 0.31 1 73 18 18 GLU N N 122.74 0.14 1 74 19 19 LEU H H 8.39 0.03 1 75 19 19 LEU C C 177.56 0.31 1 76 19 19 LEU CA C 57.51 0.31 1 77 19 19 LEU CB C 42.17 0.31 1 78 19 19 LEU N N 121.61 0.14 1 79 20 20 LYS H H 8.27 0.03 1 80 20 20 LYS C C 178.11 0.31 1 81 20 20 LYS CA C 59.98 0.31 1 82 20 20 LYS CB C 32.33 0.31 1 83 20 20 LYS N N 120.62 0.14 1 84 21 21 SER H H 7.54 0.03 1 85 21 21 SER C C 177.21 0.31 1 86 21 21 SER CA C 61.87 0.31 1 87 21 21 SER N N 113.98 0.14 1 88 22 22 LEU H H 7.33 0.03 1 89 22 22 LEU C C 175.03 0.31 1 90 22 22 LEU CA C 57.56 0.31 1 91 22 22 LEU CB C 42.97 0.31 1 92 22 22 LEU N N 121.33 0.14 1 93 23 23 LEU H H 8.25 0.03 1 94 23 23 LEU C C 179.08 0.31 1 95 23 23 LEU CA C 57.60 0.31 1 96 23 23 LEU CB C 42.03 0.31 1 97 23 23 LEU N N 125.29 0.14 1 98 24 24 ASP H H 7.82 0.03 1 99 24 24 ASP C C 177.17 0.31 1 100 24 24 ASP CA C 56.78 0.31 1 101 24 24 ASP CB C 40.15 0.31 1 102 24 24 ASP N N 122.18 0.14 1 103 25 25 GLU H H 6.94 0.03 1 104 25 25 GLU C C 176.22 0.31 1 105 25 25 GLU CA C 55.06 0.31 1 106 25 25 GLU CB C 29.81 0.31 1 107 25 25 GLU N N 116.66 0.14 1 108 26 26 LEU H H 7.29 0.03 1 109 26 26 LEU C C 177.93 0.31 1 110 26 26 LEU CA C 59.02 0.31 1 111 26 26 LEU CB C 42.99 0.31 1 112 26 26 LEU N N 124.02 0.14 1 113 27 27 ASN H H 8.08 0.03 1 114 27 27 ASN C C 177.45 0.31 1 115 27 27 ASN CA C 56.61 0.31 1 116 27 27 ASN CB C 37.99 0.31 1 117 27 27 ASN N N 116.10 0.14 1 118 28 28 VAL H H 7.46 0.03 1 119 28 28 VAL C C 178.07 0.31 1 120 28 28 VAL CA C 65.36 0.31 1 121 28 28 VAL CB C 31.69 0.31 1 122 28 28 VAL N N 118.22 0.14 1 123 29 29 ASN H H 6.97 0.03 1 124 29 29 ASN C C 176.16 0.31 1 125 29 29 ASN CA C 56.61 0.31 1 126 29 29 ASN CB C 39.95 0.31 1 127 29 29 ASN N N 120.82 0.14 1 128 30 30 GLU H H 8.71 0.03 1 129 30 30 GLU C C 180.92 0.31 1 130 30 30 GLU CA C 60.06 0.31 1 131 30 30 GLU CB C 29.39 0.31 1 132 30 30 GLU N N 120.78 0.14 1 133 31 31 LEU H H 7.92 0.03 1 134 31 31 LEU C C 179.70 0.31 1 135 31 31 LEU CA C 57.61 0.31 1 136 31 31 LEU CB C 41.57 0.31 1 137 31 31 LEU N N 122.88 0.14 1 138 32 32 ALA H H 7.11 0.03 1 139 32 32 ALA C C 178.40 0.31 1 140 32 32 ALA CA C 53.90 0.31 1 141 32 32 ALA CB C 18.49 0.31 1 142 32 32 ALA N N 121.75 0.14 1 143 33 33 THR H H 7.13 0.03 1 144 33 33 THR C C 176.12 0.31 1 145 33 33 THR CA C 63.45 0.31 1 146 33 33 THR CB C 69.98 0.31 1 147 33 33 THR N N 105.07 0.14 1 148 34 34 GLY H H 7.52 0.03 1 149 34 34 GLY CA C 47.43 0.31 1 150 34 34 GLY N N 110.16 0.14 1 151 35 35 SER C C 173.51 0.31 1 152 35 35 SER CA C 57.56 0.31 1 153 35 35 SER CB C 63.68 0.31 1 154 36 36 LEU H H 7.07 0.03 1 155 36 36 LEU C C 175.57 0.31 1 156 36 36 LEU CA C 52.67 0.31 1 157 36 36 LEU CB C 43.86 0.31 1 158 36 36 LEU N N 121.19 0.14 1 159 37 37 ASN H H 7.87 0.03 1 160 37 37 ASN C C 176.03 0.31 1 161 37 37 ASN CA C 53.10 0.31 1 162 37 37 ASN CB C 39.62 0.31 1 163 37 37 ASN N N 115.96 0.14 1 164 38 38 THR C C 174.34 0.31 1 165 38 38 THR CA C 65.83 0.31 1 166 38 38 THR CB C 69.18 0.31 1 167 39 39 TYR H H 8.11 0.03 1 168 39 39 TYR C C 177.88 0.31 1 169 39 39 TYR CA C 61.26 0.31 1 170 39 39 TYR CB C 38.20 0.31 1 171 39 39 TYR N N 121.89 0.14 1 172 40 40 TYR H H 7.40 0.03 1 173 40 40 TYR C C 176.82 0.31 1 174 40 40 TYR CA C 62.12 0.31 1 175 40 40 TYR CB C 38.19 0.31 1 176 40 40 TYR N N 119.21 0.14 1 177 41 41 LYS H H 7.02 0.03 1 178 41 41 LYS C C 178.37 0.31 1 179 41 41 LYS CA C 59.14 0.31 1 180 41 41 LYS CB C 33.45 0.31 1 181 41 41 LYS N N 118.08 0.14 1 182 42 42 ARG H H 7.97 0.03 1 183 42 42 ARG C C 178.57 0.31 1 184 42 42 ARG CA C 58.44 0.31 1 185 42 42 ARG CB C 30.30 0.31 1 186 42 42 ARG N N 117.09 0.14 1 187 43 43 THR H H 7.48 0.03 1 188 43 43 THR C C 177.25 0.31 1 189 43 43 THR CA C 66.55 0.31 1 190 43 43 THR N N 115.11 0.14 1 191 44 44 ILE H H 7.95 0.03 1 192 44 44 ILE C C 175.51 0.31 1 193 44 44 ILE CA C 63.53 0.31 1 194 44 44 ILE CB C 36.92 0.31 1 195 44 44 ILE N N 123.45 0.14 1 196 45 45 LYS H H 6.58 0.03 1 197 45 45 LYS C C 179.11 0.31 1 198 45 45 LYS CA C 58.84 0.31 1 199 45 45 LYS CB C 32.08 0.31 1 200 45 45 LYS N N 123.03 0.14 1 201 46 46 ILE H H 7.40 0.03 1 202 46 46 ILE C C 178.40 0.31 1 203 46 46 ILE CA C 63.83 0.31 1 204 46 46 ILE CB C 38.30 0.31 1 205 46 46 ILE N N 119.21 0.14 1 206 47 47 SER H H 8.11 0.03 1 207 47 47 SER C C 176.99 0.31 1 208 47 47 SER CA C 61.98 0.31 1 209 47 47 SER N N 116.24 0.14 1 210 48 48 GLY H H 8.17 0.03 1 211 48 48 GLY CA C 47.57 0.31 1 212 48 48 GLY N N 111.15 0.14 1 213 49 49 GLN H H 7.37 0.03 1 214 49 49 GLN C C 178.57 0.31 1 215 49 49 GLN CA C 58.80 0.31 1 216 49 49 GLN CB C 28.53 0.31 1 217 49 49 GLN N N 121.75 0.14 1 218 50 50 LYS H H 7.89 0.03 1 219 50 50 LYS C C 179.50 0.31 1 220 50 50 LYS CA C 59.43 0.31 1 221 50 50 LYS CB C 32.64 0.31 1 222 50 50 LYS N N 119.21 0.14 1 223 51 51 ALA H H 7.59 0.03 1 224 51 51 ALA C C 177.62 0.31 1 225 51 51 ALA CA C 54.76 0.31 1 226 51 51 ALA CB C 19.76 0.31 1 227 51 51 ALA N N 121.47 0.14 1 228 52 52 MET H H 7.81 0.03 1 229 52 52 MET C C 178.68 0.31 1 230 52 52 MET CA C 58.71 0.31 1 231 52 52 MET CB C 32.17 0.31 1 232 52 52 MET N N 118.93 0.14 1 233 53 53 TYR H H 7.65 0.03 1 234 53 53 TYR C C 178.24 0.31 1 235 53 53 TYR CA C 60.47 0.31 1 236 53 53 TYR CB C 37.78 0.31 1 237 53 53 TYR N N 119.21 0.14 1 238 54 54 ALA H H 7.97 0.03 1 239 54 54 ALA C C 179.62 0.31 1 240 54 54 ALA CA C 54.48 0.31 1 241 54 54 ALA CB C 18.45 0.31 1 242 54 54 ALA N N 122.46 0.14 1 243 55 55 LEU H H 7.87 0.03 1 244 55 55 LEU C C 178.34 0.31 1 245 55 55 LEU CA C 57.49 0.31 1 246 55 55 LEU CB C 41.99 0.31 1 247 55 55 LEU N N 119.49 0.14 1 248 56 56 LYS H H 7.07 0.03 1 249 56 56 LYS C C 177.88 0.31 1 250 56 56 LYS CA C 58.34 0.31 1 251 56 56 LYS CB C 32.21 0.31 1 252 56 56 LYS N N 117.79 0.14 1 253 57 57 SER H H 7.26 0.03 1 254 57 57 SER C C 174.25 0.31 1 255 57 57 SER CA C 59.98 0.31 1 256 57 57 SER CB C 63.94 0.31 1 257 57 57 SER N N 113.41 0.14 1 258 58 58 LYS H H 7.18 0.03 1 259 58 58 LYS C C 173.90 0.31 1 260 58 58 LYS CA C 57.23 0.31 1 261 58 58 LYS CB C 30.16 0.31 1 262 58 58 LYS N N 115.81 0.14 1 263 59 59 ASP H H 7.46 0.03 1 264 59 59 ASP C C 175.56 0.31 1 265 59 59 ASP CA C 53.17 0.31 1 266 59 59 ASP CB C 43.18 0.31 1 267 59 59 ASP N N 119.77 0.14 1 268 60 60 PHE H H 8.66 0.03 1 269 60 60 PHE C C 177.23 0.31 1 270 60 60 PHE CA C 62.44 0.31 1 271 60 60 PHE CB C 39.69 0.31 1 272 60 60 PHE N N 129.39 0.14 1 273 61 61 LYS H H 7.97 0.03 1 274 61 61 LYS C C 179.27 0.31 1 275 61 61 LYS CA C 59.66 0.31 1 276 61 61 LYS CB C 31.96 0.31 1 277 61 61 LYS N N 121.19 0.14 1 278 62 62 LYS H H 8.06 0.03 1 279 62 62 LYS C C 180.53 0.31 1 280 62 62 LYS CA C 59.20 0.31 1 281 62 62 LYS CB C 32.27 0.31 1 282 62 62 LYS N N 119.07 0.14 1 283 63 63 MET H H 8.52 0.03 1 284 63 63 MET C C 176.71 0.31 1 285 63 63 MET CA C 60.26 0.31 1 286 63 63 MET CB C 34.35 0.31 1 287 63 63 MET N N 118.22 0.14 1 288 64 64 SER H H 7.87 0.03 1 289 64 64 SER C C 173.92 0.31 1 290 64 64 SER CA C 62.12 0.31 1 291 64 64 SER N N 116.38 0.14 1 292 65 65 GLU H H 7.46 0.03 1 293 65 65 GLU C C 178.11 0.31 1 294 65 65 GLU CA C 58.79 0.31 1 295 65 65 GLU CB C 29.82 0.31 1 296 65 65 GLU N N 121.75 0.14 1 297 66 66 ALA H H 7.62 0.03 1 298 66 66 ALA C C 179.11 0.31 1 299 66 66 ALA CA C 54.06 0.31 1 300 66 66 ALA CB C 18.87 0.31 1 301 66 66 ALA N N 120.06 0.14 1 302 67 67 LYS H H 8.00 0.03 1 303 67 67 LYS C C 176.52 0.31 1 304 67 67 LYS CA C 59.66 0.31 1 305 67 67 LYS CB C 32.29 0.31 1 306 67 67 LYS N N 119.63 0.14 1 307 68 68 TYR H H 7.07 0.03 1 308 68 68 TYR C C 177.84 0.31 1 309 68 68 TYR CA C 60.82 0.31 1 310 68 68 TYR CB C 37.80 0.31 1 311 68 68 TYR N N 117.65 0.14 1 312 69 69 GLN H H 7.65 0.03 1 313 69 69 GLN C C 178.16 0.31 1 314 69 69 GLN CA C 58.16 0.31 1 315 69 69 GLN CB C 27.87 0.31 1 316 69 69 GLN N N 117.37 0.14 1 317 70 70 LEU H H 7.78 0.03 1 318 70 70 LEU C C 176.06 0.31 1 319 70 70 LEU CA C 56.48 0.31 1 320 70 70 LEU CB C 42.30 0.31 1 321 70 70 LEU N N 121.05 0.14 1 322 71 71 GLN H H 7.57 0.03 1 323 71 71 GLN C C 177.83 0.31 1 324 71 71 GLN CA C 58.52 0.31 1 325 71 71 GLN CB C 28.91 0.31 1 326 71 71 GLN N N 115.67 0.14 1 327 72 72 LYS H H 7.32 0.03 1 328 72 72 LYS C C 178.41 0.31 1 329 72 72 LYS CA C 59.24 0.31 1 330 72 72 LYS CB C 32.77 0.31 1 331 72 72 LYS N N 118.64 0.14 1 332 73 73 ILE H H 7.26 0.03 1 333 73 73 ILE C C 176.83 0.31 1 334 73 73 ILE CA C 59.96 0.31 1 335 73 73 ILE CB C 37.54 0.31 1 336 73 73 ILE N N 116.95 0.14 1 337 74 74 TYR H H 7.97 0.03 1 338 74 74 TYR C C 178.88 0.31 1 339 74 74 TYR CA C 58.16 0.31 1 340 74 74 TYR CB C 35.10 0.31 1 341 74 74 TYR N N 124.16 0.14 1 342 75 75 ASN H H 7.95 0.03 1 343 75 75 ASN C C 177.32 0.31 1 344 75 75 ASN CA C 56.01 0.31 1 345 75 75 ASN CB C 38.26 0.31 1 346 75 75 ASN N N 119.35 0.14 1 347 76 76 GLU H H 8.17 0.03 1 348 76 76 GLU C C 180.06 0.31 1 349 76 76 GLU CA C 59.43 0.31 1 350 76 76 GLU CB C 30.23 0.31 1 351 76 76 GLU N N 121.19 0.14 1 352 77 77 ILE H H 8.36 0.03 1 353 77 77 ILE C C 175.86 0.31 1 354 77 77 ILE CA C 65.58 0.31 1 355 77 77 ILE CB C 38.57 0.31 1 356 77 77 ILE N N 122.46 0.14 1 357 78 78 ASP H H 7.32 0.03 1 358 78 78 ASP C C 178.38 0.31 1 359 78 78 ASP CA C 57.56 0.31 1 360 78 78 ASP CB C 42.02 0.31 1 361 78 78 ASP N N 118.78 0.14 1 362 79 79 GLU H H 7.68 0.03 1 363 79 79 GLU C C 178.81 0.31 1 364 79 79 GLU CA C 58.79 0.31 1 365 79 79 GLU CB C 29.83 0.31 1 366 79 79 GLU N N 116.38 0.14 1 367 80 80 ALA H H 7.65 0.03 1 368 80 80 ALA C C 180.19 0.31 1 369 80 80 ALA CA C 54.29 0.31 1 370 80 80 ALA CB C 18.73 0.31 1 371 80 80 ALA N N 122.74 0.14 1 372 81 81 LEU H H 7.63 0.03 1 373 81 81 LEU C C 178.41 0.31 1 374 81 81 LEU CA C 56.19 0.31 1 375 81 81 LEU CB C 42.16 0.31 1 376 81 81 LEU N N 117.94 0.14 1 377 82 82 LYS H H 7.13 0.03 1 378 82 82 LYS C C 176.61 0.31 1 379 82 82 LYS CA C 57.08 0.31 1 380 82 82 LYS CB C 32.94 0.31 1 381 82 82 LYS N N 118.36 0.14 1 382 83 83 SER H H 7.28 0.03 1 383 83 83 SER C C 173.09 0.31 1 384 83 83 SER CA C 58.28 0.31 1 385 83 83 SER CB C 63.85 0.31 1 386 83 83 SER N N 115.25 0.14 1 387 84 84 LYS H H 7.35 0.03 1 388 84 84 LYS C C 174.81 0.31 1 389 84 84 LYS CA C 55.85 0.31 1 390 84 84 LYS CB C 32.82 0.31 1 391 84 84 LYS N N 122.32 0.14 1 392 85 85 TYR H H 7.13 0.03 1 393 85 85 TYR C C 180.09 0.31 1 394 85 85 TYR CA C 58.60 0.31 1 395 85 85 TYR CB C 39.46 0.31 1 396 85 85 TYR N N 125.71 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-A _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 4 LEU N 1.18 0.12 2 6 THR N 1.4 0.7 3 9 GLU N 1.6 0.7 4 10 TYR N 1.56 0.27 5 12 ASN N 1.7 0.9 6 14 LYS N 1.72 0.2 7 15 LEU N 1.44 0.11 8 16 ALA N 1.47 0.11 9 17 ASN N 1.15 0.28 10 18 GLU N 1.54 0.11 11 19 LEU N 1.35 0.16 12 20 LYS N 1.49 0.14 13 21 SER N 1.57 0.11 14 22 LEU N 1.52 0.11 15 23 LEU N 1.41 0.18 16 24 ASP N 1.6 0.11 17 25 GLU N 1.54 0.2 18 26 LEU N 1.62 0.27 19 27 ASN N 1.46 0.12 20 28 VAL N 1.37 0.1 21 29 ASN N 1.52 0.13 22 30 GLU N 1.6 0.19 23 33 THR N 1.71 0.26 24 34 GLY N 1.8 0.23 25 36 LEU N 1.57 0.22 26 39 TYR N 1.58 0.41 27 40 TYR N 1.44 0.12 28 41 LYS N 1.76 0.19 29 42 ARG N 1.68 0.14 30 43 THR N 1.62 0.2 31 44 ILE N 1.71 0.25 32 45 LYS N 1.47 0.19 33 47 SER N 1.54 0.16 34 48 GLY N 1.5 0.19 35 49 GLN N 1.44 0.11 36 50 LYS N 1.39 0.11 37 51 ALA N 1.45 0.11 38 53 TYR N 1.53 0.1 39 54 ALA N 1.46 0.13 40 57 SER N 1.36 0.26 41 58 LYS N 1.49 0.16 42 59 ASP N 1.56 0.19 43 60 PHE N 1.5 0.42 44 61 LYS N 1.51 0.14 45 62 LYS N 1.55 0.14 46 63 MET N 1.38 0.16 47 65 GLU N 1.67 0.15 48 67 LYS N 1.6 0.14 49 69 GLN N 1.53 0.13 50 70 LEU N 1.49 0.11 51 71 GLN N 1.35 0.2 52 73 ILE N 1.44 0.14 53 74 TYR N 1.41 0.13 54 75 ASN N 1.27 0.21 55 76 GLU N 1.41 0.2 56 77 ILE N 1.47 0.19 57 79 GLU N 1.62 0.13 58 80 ALA N 1.27 0.26 59 81 LEU N 1 0.5 60 82 LYS N 1.14 0.42 61 83 SER N 1.3 0.7 62 84 LYS N 1 1.8 63 85 TYR N 1.22 0.4 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-A _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 4 LEU N 4.33 0.23 . . 2 6 THR N 3.7 0.6 . . 3 9 GLU N 8.1 1.4 . . 4 10 TYR N 9.7 1 . . 5 12 ASN N 9.9 2.2 . . 6 14 LYS N 11.5 0.7 . . 7 15 LEU N 14 0.8 . . 8 16 ALA N 13.7 0.7 . . 9 17 ASN N 17.8 1.8 . . 10 18 GLU N 12.5 0.5 . . 11 19 LEU N 15.5 1.6 . . 12 20 LYS N 15.2 1 . . 13 21 SER N 10.76 0.39 . . 14 22 LEU N 13 0.7 . . 15 23 LEU N 17.4 1.8 . . 16 24 ASP N 12.9 0.5 . . 17 25 GLU N 13.7 1.2 . . 18 26 LEU N 11.2 0.9 . . 19 27 ASN N 14.7 0.9 . . 20 28 VAL N 15 0.7 . . 21 29 ASN N 13.1 0.8 . . 22 30 GLU N 12.9 0.9 . . 23 33 THR N 12.9 1.3 . . 24 34 GLY N 10.8 0.7 . . 25 36 LEU N 13.4 1.1 . . 26 39 TYR N 12.3 2.1 . . 27 40 TYR N 14.6 0.8 . . 28 41 LYS N 13.5 1 . . 29 42 ARG N 13.1 0.6 . . 30 43 THR N 11.1 0.7 . . 31 44 ILE N 11.5 0.8 . . 32 45 LYS N 11.2 0.8 . . 33 47 SER N 11.8 0.7 . . 34 48 GLY N 11.3 1 . . 35 49 GLN N 14.4 0.8 . . 36 50 LYS N 13.8 0.8 . . 37 51 ALA N 15 0.9 . . 38 53 TYR N 14 0.6 . . 39 54 ALA N 11.8 0.7 . . 40 57 SER N 13.6 1.7 . . 41 58 LYS N 14.9 1.2 . . 42 59 ASP N 11.3 0.7 . . 43 60 PHE N 16.3 3.3 . . 44 61 LYS N 13.8 0.9 . . 45 62 LYS N 13.8 0.7 . . 46 63 MET N 14.8 1.1 . . 47 65 GLU N 11.3 0.6 . . 48 67 LYS N 13.5 0.7 . . 49 69 GLN N 13.7 0.7 . . 50 70 LEU N 14.8 0.8 . . 51 71 GLN N 16.8 2.1 . . 52 73 ILE N 15.4 1 . . 53 74 TYR N 13.3 0.7 . . 54 75 ASN N 19.5 2.6 . . 55 76 GLU N 16.3 1.7 . . 56 77 ILE N 11.8 1 . . 57 79 GLU N 12 0.5 . . 58 80 ALA N 13.9 1.1 . . 59 81 LEU N 16.2 1.7 . . 60 82 LYS N 14.6 1.2 . . 61 83 SER N 7.4 0.6 . . 62 84 LYS N 11.6 4.1 . . 63 85 TYR N 1.96 0.16 . . 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-A _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 1 SER 0.000 0.000 2 THR 0.000 0.000 3 SER 0.000 0.000 4 LEU -0.314 0.014 6 THR -0.083 0.014 7 SER 0.260 0.219 8 ASN 0.000 0.000 9 GLU 0.000 0.000 10 TYR 0.496 0.028 11 GLN 0.000 0.000 12 ASN 0.634 0.026 13 GLU 0.000 0.000 14 LYS 0.642 0.011 15 LEU 0.668 0.013 16 ALA 0.789 0.013 17 ASN 0.883 0.011 18 GLU 0.000 0.000 19 LEU 0.831 0.015 20 LYS 0.719 0.017 21 SER 0.628 0.009 22 LEU 0.840 0.004 23 LEU 0.692 0.075 24 ASP 0.760 0.011 25 GLU 0.692 0.013 26 LEU 0.742 0.025 27 ASN 0.854 0.013 28 VAL 0.695 0.010 29 ASN 0.883 0.110 30 GLU 0.864 0.011 31 LEU 0.000 0.000 32 ALA 0.826 0.026 33 THR 0.692 0.021 34 GLY 0.696 0.015 35 SER 0.000 0.000 36 LEU 0.000 0.000 37 ASN 0.843 0.016 38 THR 0.000 0.000 39 TYR 0.738 0.047 40 TYR 0.914 0.012 41 LYS 0.854 0.018 42 ARG 0.726 0.012 43 THR 0.782 0.009 44 ILE 0.694 0.013 45 LYS 0.581 0.008 46 ILE 0.824 0.008 47 SER 0.869 0.014 48 GLY 0.749 0.019 49 GLN 0.991 0.016 50 LYS 0.655 0.012 51 ALA 0.679 0.012 52 MET 0.772 0.010 53 TYR 0.772 0.010 54 ALA 0.780 0.007 55 LEU 0.000 0.000 56 LYS 0.000 0.000 57 SER 0.719 0.023 58 LYS 0.651 0.012 59 ASP 0.736 0.012 60 PHE 0.769 0.033 61 LYS 0.794 0.021 62 LYS 0.852 0.018 63 MET 0.749 0.009 64 SER 0.000 0.000 65 GLU 0.834 0.010 66 ALA 0.000 0.000 67 LYS 0.809 0.012 68 TYR 0.000 0.000 69 GLN 0.762 0.009 70 LEU 0.879 0.017 71 GLN 0.681 0.019 72 LYS 0.000 0.000 73 ILE 0.653 0.012 74 TYR 0.761 0.009 75 ASN 0.769 0.066 76 GLU 0.764 0.022 77 ILE 0.813 0.025 78 ASP 0.000 0.000 79 GLU 0.877 0.009 80 ALA 0.735 0.003 81 LEU 0.828 0.010 82 LYS 0.488 0.018 83 SER 0.349 0.012 84 LYS 0.206 0.013 85 TYR 0.004 0.008 stop_ save_