data_25750 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the C-terminal Coiled-Coil Domain of CIN85 ; _BMRB_accession_number 25750 _BMRB_flat_file_name bmr25750.str _Entry_type original _Submission_date 2015-08-11 _Accession_date 2015-08-11 _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 Habeck Michael . . 2 Becker Stefan . . 3 Griesinger Christian . . 4 Wong Leo E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 221 "13C chemical shifts" 277 "15N chemical shifts" 79 "T2 relaxation values" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-11 original BMRB . stop_ _Original_release_date 2016-07-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The adaptor protein CIN85 assembles intracellular signaling clusters for B cell activation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27353366 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kuehn Julius . . 2 Wong Leo E. . 3 Pirkuliyeva Sona . . 4 Batista Facundo D. . 5 Schwiegk Claudia . . 6 Gencalp Kevser . . 7 Urlaub Henning . . 8 Habeck Michael . . 9 Becker Stefan . . 10 Griesinger Christian . . 11 Wienands Juergen . . stop_ _Journal_abbreviation 'Sci. Signal.' _Journal_volume 9 _Journal_issue 434 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 66 _Page_last 66 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CIN85 CC-domain trimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CIN85 CC-domain, chain 1' $CIN85_CC-domain 'CIN85 CC-domain, chain 2' $CIN85_CC-domain 'CIN85 CC-domain, chain 3' $CIN85_CC-domain 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_CIN85_CC-domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CIN85_CC-domain _Molecular_mass 8762.257 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; GHMEGKPKMEPAASSQAAVE ELRTQVRELRSIIETMKDQQ KREIKQLLSELDEEKKIRLR LQMEVNDIKKALQSK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 591 GLY 2 592 HIS 3 593 MET 4 594 GLU 5 595 GLY 6 596 LYS 7 597 PRO 8 598 LYS 9 599 MET 10 600 GLU 11 601 PRO 12 602 ALA 13 603 ALA 14 604 SER 15 605 SER 16 606 GLN 17 607 ALA 18 608 ALA 19 609 VAL 20 610 GLU 21 611 GLU 22 612 LEU 23 613 ARG 24 614 THR 25 615 GLN 26 616 VAL 27 617 ARG 28 618 GLU 29 619 LEU 30 620 ARG 31 621 SER 32 622 ILE 33 623 ILE 34 624 GLU 35 625 THR 36 626 MET 37 627 LYS 38 628 ASP 39 629 GLN 40 630 GLN 41 631 LYS 42 632 ARG 43 633 GLU 44 634 ILE 45 635 LYS 46 636 GLN 47 637 LEU 48 638 LEU 49 639 SER 50 640 GLU 51 641 LEU 52 642 ASP 53 643 GLU 54 644 GLU 55 645 LYS 56 646 LYS 57 647 ILE 58 648 ARG 59 649 LEU 60 650 ARG 61 651 LEU 62 652 GLN 63 653 MET 64 654 GLU 65 655 VAL 66 656 ASN 67 657 ASP 68 658 ILE 69 659 LYS 70 660 LYS 71 661 ALA 72 662 LEU 73 663 GLN 74 664 SER 75 665 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q96B97 SH3K1_HUMAN . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $CIN85_CC-domain Human 9606 Eukaryota Metazoa Homo sapiens SH3KBP1 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 $CIN85_CC-domain 'recombinant technology' . Escherichia coli BL21(DE3) pET16b 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CIN85_CC-domain 2 mM 1 3 '[U-13C; U-15N; U-2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CIN85_CC-domain 2 mM 1 3 '[U-13C; U-15N; U-2H]' $CIN85_CC-domain 2 mM 1 3 [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_2D_TRACT_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TRACT' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.9 . pH pressure 1 . atm temperature 305 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D HNCO' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'CIN85 CC-domain, chain 1' _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 1 593 3 MET H H 8.561 0.020 . 2 593 3 MET HB2 H 2.025 0.020 . 3 593 3 MET HB3 H 1.937 0.020 . 4 593 3 MET HG2 H 2.512 0.020 . 5 593 3 MET HG3 H 2.512 0.020 . 6 593 3 MET C C 172.571 0.300 . 7 593 3 MET CA C 55.315 0.300 . 8 593 3 MET CB C 32.362 0.300 . 9 593 3 MET N N 122.785 0.300 . 10 594 4 GLU H H 8.539 0.020 . 11 594 4 GLU HB2 H 2.040 0.020 . 12 594 4 GLU HB3 H 1.918 0.020 . 13 594 4 GLU C C 173.462 0.300 . 14 594 4 GLU CA C 56.350 0.300 . 15 594 4 GLU CB C 29.674 0.300 . 16 594 4 GLU N N 122.917 0.300 . 17 595 5 GLY H H 8.387 0.020 . 18 595 5 GLY C C 170.285 0.300 . 19 595 5 GLY CA C 44.822 0.300 . 20 595 5 GLY N N 109.978 0.300 . 21 596 6 LYS H H 8.137 0.020 . 22 596 6 LYS HB2 H 1.778 0.020 . 23 596 6 LYS HB3 H 1.665 0.020 . 24 596 6 LYS HG2 H 1.440 0.020 . 25 596 6 LYS HG3 H 1.393 0.020 . 26 596 6 LYS HE2 H 3.051 0.020 . 27 596 6 LYS HE3 H 3.051 0.020 . 28 596 6 LYS C C 171.403 0.300 . 29 596 6 LYS CA C 53.942 0.300 . 30 596 6 LYS CB C 31.959 0.300 . 31 596 6 LYS CG C 23.776 0.300 . 32 596 6 LYS N N 121.849 0.300 . 33 597 7 PRO C C 173.560 0.300 . 34 597 7 PRO CA C 62.855 0.300 . 35 597 7 PRO CB C 32.387 0.300 . 36 598 8 LYS H H 8.382 0.020 . 37 598 8 LYS HB2 H 1.768 0.020 . 38 598 8 LYS HB3 H 1.712 0.020 . 39 598 8 LYS HG2 H 1.421 0.020 . 40 598 8 LYS HG3 H 1.365 0.020 . 41 598 8 LYS C C 173.209 0.300 . 42 598 8 LYS CA C 56.286 0.300 . 43 598 8 LYS CB C 32.387 0.300 . 44 598 8 LYS CG C 23.956 0.300 . 45 598 8 LYS N N 121.659 0.300 . 46 599 9 MET H H 8.321 0.020 . 47 599 9 MET HB2 H 2.002 0.020 . 48 599 9 MET HB3 H 1.936 0.020 . 49 599 9 MET HE H 2.059 0.020 . 50 599 9 MET C C 172.476 0.300 . 51 599 9 MET CA C 55.038 0.300 . 52 599 9 MET CB C 32.708 0.300 . 53 599 9 MET CE C 16.421 0.300 . 54 599 9 MET N N 121.884 0.300 . 55 600 10 GLU H H 8.456 0.020 . 56 600 10 GLU HB2 H 2.044 0.020 . 57 600 10 GLU HB3 H 1.871 0.020 . 58 600 10 GLU C C 171.293 0.300 . 59 600 10 GLU CA C 53.952 0.300 . 60 600 10 GLU CB C 28.933 0.300 . 61 600 10 GLU N N 124.028 0.300 . 62 601 11 PRO HG2 H 1.994 0.020 . 63 601 11 PRO HG3 H 1.966 0.020 . 64 601 11 PRO C C 173.683 0.300 . 65 601 11 PRO CA C 63.104 0.300 . 66 601 11 PRO CB C 31.571 0.300 . 67 601 11 PRO CG C 26.733 0.300 . 68 602 12 ALA H H 8.446 0.020 . 69 602 12 ALA HB H 1.379 0.020 . 70 602 12 ALA C C 174.973 0.300 . 71 602 12 ALA CA C 52.579 0.300 . 72 602 12 ALA CB C 18.396 0.300 . 73 602 12 ALA N N 123.810 0.300 . 74 603 13 ALA H H 8.331 0.020 . 75 603 13 ALA HB H 1.408 0.020 . 76 603 13 ALA C C 174.957 0.300 . 77 603 13 ALA CA C 52.831 0.300 . 78 603 13 ALA CB C 18.511 0.300 . 79 603 13 ALA N N 123.060 0.300 . 80 604 14 SER H H 8.191 0.020 . 81 604 14 SER HB2 H 4.010 0.020 . 82 604 14 SER HB3 H 4.010 0.020 . 83 604 14 SER C C 172.290 0.300 . 84 604 14 SER CA C 58.565 0.300 . 85 604 14 SER CB C 63.553 0.300 . 86 604 14 SER N N 113.944 0.300 . 87 605 15 SER H H 8.442 0.020 . 88 605 15 SER HB2 H 3.999 0.020 . 89 605 15 SER HB3 H 3.999 0.020 . 90 605 15 SER C C 172.251 0.300 . 91 605 15 SER CA C 59.674 0.300 . 92 605 15 SER CB C 63.467 0.300 . 93 605 15 SER N N 118.421 0.300 . 94 606 16 GLN H H 8.361 0.020 . 95 606 16 GLN HB3 H 2.068 0.020 . 96 606 16 GLN HG2 H 2.508 0.020 . 97 606 16 GLN HG3 H 2.398 0.020 . 98 606 16 GLN HE21 H 7.563 0.020 . 99 606 16 GLN HE22 H 6.775 0.020 . 100 606 16 GLN C C 174.393 0.300 . 101 606 16 GLN CA C 57.781 0.300 . 102 606 16 GLN CB C 27.901 0.300 . 103 606 16 GLN CG C 33.068 0.300 . 104 606 16 GLN N N 121.762 0.300 . 105 606 16 GLN NE2 N 111.537 0.300 . 106 607 17 ALA H H 8.189 0.020 . 107 607 17 ALA HB H 1.435 0.020 . 108 607 17 ALA C C 176.737 0.300 . 109 607 17 ALA CA C 54.398 0.300 . 110 607 17 ALA CB C 17.591 0.300 . 111 607 17 ALA N N 122.525 0.300 . 112 608 18 ALA H H 8.054 0.020 . 113 608 18 ALA HB H 1.461 0.020 . 114 608 18 ALA C C 177.306 0.300 . 115 608 18 ALA CA C 54.499 0.300 . 116 608 18 ALA CB C 18.152 0.300 . 117 608 18 ALA N N 121.011 0.300 . 118 609 19 VAL H H 7.884 0.020 . 119 609 19 VAL HG1 H 0.947 0.020 . 120 609 19 VAL HG2 H 0.845 0.020 . 121 609 19 VAL C C 174.481 0.300 . 122 609 19 VAL CA C 66.272 0.300 . 123 609 19 VAL CB C 30.991 0.300 . 124 609 19 VAL CG1 C 22.334 0.300 . 125 609 19 VAL CG2 C 20.618 0.300 . 126 609 19 VAL N N 117.809 0.300 . 127 610 20 GLU H H 8.050 0.020 . 128 610 20 GLU HG2 H 2.414 0.020 . 129 610 20 GLU HG3 H 2.263 0.020 . 130 610 20 GLU C C 176.189 0.300 . 131 610 20 GLU CA C 58.981 0.300 . 132 610 20 GLU CB C 28.249 0.300 . 133 610 20 GLU CG C 34.914 0.300 . 134 610 20 GLU N N 119.578 0.300 . 135 611 21 GLU H H 8.084 0.020 . 136 611 21 GLU HG2 H 2.415 0.020 . 137 611 21 GLU HG3 H 2.255 0.020 . 138 611 21 GLU C C 176.102 0.300 . 139 611 21 GLU CA C 59.065 0.300 . 140 611 21 GLU CB C 28.407 0.300 . 141 611 21 GLU CG C 35.166 0.300 . 142 611 21 GLU N N 119.896 0.300 . 143 612 22 LEU H H 7.890 0.020 . 144 612 22 LEU HD1 H 0.877 0.020 . 145 612 22 LEU HD2 H 0.843 0.020 . 146 612 22 LEU C C 175.499 0.300 . 147 612 22 LEU CA C 57.766 0.300 . 148 612 22 LEU CB C 41.673 0.300 . 149 612 22 LEU CD1 C 25.084 0.300 . 150 612 22 LEU CD2 C 23.471 0.300 . 151 612 22 LEU N N 120.255 0.300 . 152 613 23 ARG H H 8.664 0.020 . 153 613 23 ARG HG2 H 1.867 0.020 . 154 613 23 ARG HG3 H 1.591 0.020 . 155 613 23 ARG HE H 7.416 0.020 . 156 613 23 ARG C C 176.375 0.300 . 157 613 23 ARG CA C 60.238 0.300 . 158 613 23 ARG CB C 29.383 0.300 . 159 613 23 ARG CG C 27.430 0.300 . 160 613 23 ARG N N 119.566 0.300 . 161 614 24 THR H H 8.094 0.020 . 162 614 24 THR HG2 H 1.243 0.020 . 163 614 24 THR C C 173.276 0.300 . 164 614 24 THR CA C 66.523 0.300 . 165 614 24 THR CB C 68.157 0.300 . 166 614 24 THR CG2 C 21.221 0.300 . 167 614 24 THR N N 116.563 0.300 . 168 615 25 GLN H H 8.130 0.020 . 169 615 25 GLN HE21 H 7.461 0.020 . 170 615 25 GLN HE22 H 6.603 0.020 . 171 615 25 GLN C C 176.025 0.300 . 172 615 25 GLN CA C 59.149 0.300 . 173 615 25 GLN CB C 28.249 0.300 . 174 615 25 GLN N N 121.133 0.300 . 175 615 25 GLN NE2 N 110.456 0.300 . 176 616 26 VAL H H 8.663 0.020 . 177 616 26 VAL HG1 H 0.938 0.020 . 178 616 26 VAL HG2 H 0.894 0.020 . 179 616 26 VAL C C 174.130 0.300 . 180 616 26 VAL CA C 67.172 0.300 . 181 616 26 VAL CB C 30.864 0.300 . 182 616 26 VAL CG1 C 23.293 0.300 . 183 616 26 VAL CG2 C 20.823 0.300 . 184 616 26 VAL N N 119.974 0.300 . 185 617 27 ARG H H 7.942 0.020 . 186 617 27 ARG HG2 H 1.805 0.020 . 187 617 27 ARG HG3 H 1.627 0.020 . 188 617 27 ARG HE H 7.254 0.020 . 189 617 27 ARG C C 176.463 0.300 . 190 617 27 ARG CA C 59.903 0.300 . 191 617 27 ARG CB C 29.226 0.300 . 192 617 27 ARG CG C 26.989 0.300 . 193 617 27 ARG N N 120.178 0.300 . 194 618 28 GLU H H 8.206 0.020 . 195 618 28 GLU HG2 H 2.494 0.020 . 196 618 28 GLU HG3 H 2.277 0.020 . 197 618 28 GLU C C 176.091 0.300 . 198 618 28 GLU CA C 59.107 0.300 . 199 618 28 GLU CB C 28.470 0.300 . 200 618 28 GLU CG C 34.848 0.300 . 201 618 28 GLU N N 120.055 0.300 . 202 619 29 LEU H H 8.339 0.020 . 203 619 29 LEU HD2 H 0.840 0.020 . 204 619 29 LEU C C 175.412 0.300 . 205 619 29 LEU CA C 57.792 0.300 . 206 619 29 LEU CB C 41.028 0.300 . 207 619 29 LEU CD2 C 22.881 0.300 . 208 619 29 LEU N N 119.596 0.300 . 209 620 30 ARG H H 8.405 0.020 . 210 620 30 ARG HG2 H 1.665 0.020 . 211 620 30 ARG HG3 H 1.646 0.020 . 212 620 30 ARG HE H 7.497 0.020 . 213 620 30 ARG C C 175.160 0.300 . 214 620 30 ARG CA C 59.949 0.300 . 215 620 30 ARG CB C 29.042 0.300 . 216 620 30 ARG CG C 27.220 0.300 . 217 620 30 ARG N N 118.253 0.300 . 218 621 31 SER H H 7.862 0.020 . 219 621 31 SER HB2 H 4.089 0.020 . 220 621 31 SER HB3 H 4.089 0.020 . 221 621 31 SER C C 174.152 0.300 . 222 621 31 SER CA C 61.594 0.300 . 223 621 31 SER CB C 62.577 0.300 . 224 621 31 SER N N 114.318 0.300 . 225 622 32 ILE H H 8.331 0.020 . 226 622 32 ILE HG2 H 0.924 0.020 . 227 622 32 ILE HD1 H 0.831 0.020 . 228 622 32 ILE C C 175.893 0.300 . 229 622 32 ILE CA C 65.332 0.300 . 230 622 32 ILE CB C 37.774 0.300 . 231 622 32 ILE CG2 C 16.972 0.300 . 232 622 32 ILE CD1 C 12.729 0.300 . 233 622 32 ILE N N 123.691 0.300 . 234 623 33 ILE H H 8.351 0.020 . 235 623 33 ILE HG2 H 0.915 0.020 . 236 623 33 ILE HD1 H 0.849 0.020 . 237 623 33 ILE C C 174.404 0.300 . 238 623 33 ILE CA C 65.140 0.300 . 239 623 33 ILE CB C 37.267 0.300 . 240 623 33 ILE CG2 C 17.042 0.300 . 241 623 33 ILE CD1 C 13.940 0.300 . 242 623 33 ILE N N 121.094 0.300 . 243 624 34 GLU H H 8.251 0.020 . 244 624 34 GLU HG2 H 2.490 0.020 . 245 624 34 GLU HG3 H 2.274 0.020 . 246 624 34 GLU C C 176.485 0.300 . 247 624 34 GLU CA C 59.415 0.300 . 248 624 34 GLU CB C 28.203 0.300 . 249 624 34 GLU CG C 35.122 0.300 . 250 624 34 GLU N N 119.352 0.300 . 251 625 35 THR H H 8.202 0.020 . 252 625 35 THR HG2 H 1.281 0.020 . 253 625 35 THR C C 173.560 0.300 . 254 625 35 THR CA C 66.507 0.300 . 255 625 35 THR CB C 68.259 0.300 . 256 625 35 THR CG2 C 21.046 0.300 . 257 625 35 THR N N 116.447 0.300 . 258 626 36 MET H H 8.495 0.020 . 259 626 36 MET HG2 H 2.642 0.020 . 260 626 36 MET HG3 H 2.642 0.020 . 261 626 36 MET HE H 2.035 0.020 . 262 626 36 MET C C 175.444 0.300 . 263 626 36 MET CA C 59.415 0.300 . 264 626 36 MET CB C 32.915 0.300 . 265 626 36 MET CG C 31.003 0.300 . 266 626 36 MET CE C 15.976 0.300 . 267 626 36 MET N N 122.740 0.300 . 268 627 37 LYS H H 8.580 0.020 . 269 627 37 LYS HB3 H 1.983 0.020 . 270 627 37 LYS HG2 H 1.680 0.020 . 271 627 37 LYS HG3 H 1.400 0.020 . 272 627 37 LYS C C 176.080 0.300 . 273 627 37 LYS CA C 59.971 0.300 . 274 627 37 LYS CB C 31.955 0.300 . 275 627 37 LYS CG C 24.741 0.300 . 276 627 37 LYS N N 120.543 0.300 . 277 628 38 ASP H H 7.762 0.020 . 278 628 38 ASP C C 175.236 0.300 . 279 628 38 ASP CA C 57.490 0.300 . 280 628 38 ASP CB C 40.839 0.300 . 281 628 38 ASP N N 119.427 0.300 . 282 629 39 GLN H H 8.456 0.020 . 283 629 39 GLN HG2 H 2.508 0.020 . 284 629 39 GLN HG3 H 2.396 0.020 . 285 629 39 GLN HE21 H 7.563 0.020 . 286 629 39 GLN HE22 H 6.746 0.020 . 287 629 39 GLN CA C 58.891 0.300 . 288 629 39 GLN CB C 27.688 0.300 . 289 629 39 GLN CG C 33.041 0.300 . 290 629 39 GLN N N 119.617 0.300 . 291 629 39 GLN NE2 N 111.508 0.300 . 292 630 40 GLN H H 8.548 0.020 . 293 630 40 GLN HE21 H 7.671 0.020 . 294 630 40 GLN HE22 H 6.274 0.020 . 295 630 40 GLN C C 174.973 0.300 . 296 630 40 GLN CA C 59.140 0.300 . 297 630 40 GLN CB C 27.563 0.300 . 298 630 40 GLN N N 119.192 0.300 . 299 630 40 GLN NE2 N 107.448 0.300 . 300 631 41 LYS H H 7.722 0.020 . 301 631 41 LYS HB3 H 1.987 0.020 . 302 631 41 LYS HG2 H 1.609 0.020 . 303 631 41 LYS HG3 H 1.440 0.020 . 304 631 41 LYS C C 176.222 0.300 . 305 631 41 LYS CA C 59.409 0.300 . 306 631 41 LYS CB C 31.684 0.300 . 307 631 41 LYS CG C 24.191 0.300 . 308 631 41 LYS N N 118.024 0.300 . 309 632 42 ARG H H 7.773 0.020 . 310 632 42 ARG HG2 H 1.796 0.020 . 311 632 42 ARG HG3 H 1.608 0.020 . 312 632 42 ARG HE H 7.381 0.020 . 313 632 42 ARG C C 176.156 0.300 . 314 632 42 ARG CA C 59.409 0.300 . 315 632 42 ARG CB C 29.624 0.300 . 316 632 42 ARG CG C 27.353 0.300 . 317 632 42 ARG N N 118.369 0.300 . 318 633 43 GLU H H 8.391 0.020 . 319 633 43 GLU C C 175.883 0.300 . 320 633 43 GLU CA C 59.014 0.300 . 321 633 43 GLU CB C 28.284 0.300 . 322 633 43 GLU N N 119.542 0.300 . 323 634 44 ILE H H 8.363 0.020 . 324 634 44 ILE HG2 H 0.904 0.020 . 325 634 44 ILE HD1 H 0.703 0.020 . 326 634 44 ILE C C 174.437 0.300 . 327 634 44 ILE CA C 63.516 0.300 . 328 634 44 ILE CB C 35.626 0.300 . 329 634 44 ILE CG2 C 16.703 0.300 . 330 634 44 ILE CD1 C 10.142 0.300 . 331 634 44 ILE N N 119.324 0.300 . 332 635 45 LYS H H 7.844 0.020 . 333 635 45 LYS HB3 H 1.955 0.020 . 334 635 45 LYS HG2 H 1.543 0.020 . 335 635 45 LYS HG3 H 1.433 0.020 . 336 635 45 LYS C C 176.397 0.300 . 337 635 45 LYS CA C 59.858 0.300 . 338 635 45 LYS CB C 31.484 0.300 . 339 635 45 LYS CG C 24.326 0.300 . 340 635 45 LYS N N 119.273 0.300 . 341 636 46 GLN H H 7.894 0.020 . 342 636 46 GLN HE21 H 7.435 0.020 . 343 636 46 GLN HE22 H 6.816 0.020 . 344 636 46 GLN C C 175.532 0.300 . 345 636 46 GLN CA C 58.878 0.300 . 346 636 46 GLN CB C 27.688 0.300 . 347 636 46 GLN N N 119.213 0.300 . 348 636 46 GLN NE2 N 111.160 0.300 . 349 637 47 LEU H H 8.093 0.020 . 350 637 47 LEU HD1 H 0.886 0.020 . 351 637 47 LEU HD2 H 0.840 0.020 . 352 637 47 LEU C C 175.937 0.300 . 353 637 47 LEU CA C 58.486 0.300 . 354 637 47 LEU CB C 41.412 0.300 . 355 637 47 LEU CD1 C 25.293 0.300 . 356 637 47 LEU CD2 C 23.501 0.300 . 357 637 47 LEU N N 121.234 0.300 . 358 638 48 LEU H H 8.795 0.020 . 359 638 48 LEU HD1 H 0.859 0.020 . 360 638 48 LEU HD2 H 0.853 0.020 . 361 638 48 LEU C C 176.912 0.300 . 362 638 48 LEU CA C 58.051 0.300 . 363 638 48 LEU CB C 40.846 0.300 . 364 638 48 LEU CD1 C 24.677 0.300 . 365 638 48 LEU CD2 C 22.679 0.300 . 366 638 48 LEU N N 118.970 0.300 . 367 639 49 SER H H 8.145 0.020 . 368 639 49 SER HB2 H 4.087 0.020 . 369 639 49 SER HB3 H 4.087 0.020 . 370 639 49 SER C C 174.130 0.300 . 371 639 49 SER CA C 61.609 0.300 . 372 639 49 SER CB C 62.457 0.300 . 373 639 49 SER N N 115.296 0.300 . 374 640 50 GLU H H 8.123 0.020 . 375 640 50 GLU C C 176.529 0.300 . 376 640 50 GLU CA C 59.157 0.300 . 377 640 50 GLU CB C 28.003 0.300 . 378 640 50 GLU N N 122.437 0.300 . 379 641 51 LEU H H 8.663 0.020 . 380 641 51 LEU HD1 H 0.858 0.020 . 381 641 51 LEU C C 175.718 0.300 . 382 641 51 LEU CA C 58.037 0.300 . 383 641 51 LEU CB C 40.591 0.300 . 384 641 51 LEU CD1 C 24.534 0.300 . 385 641 51 LEU N N 121.845 0.300 . 386 642 52 ASP H H 8.527 0.020 . 387 642 52 ASP C C 175.587 0.300 . 388 642 52 ASP CA C 57.772 0.300 . 389 642 52 ASP CB C 40.312 0.300 . 390 642 52 ASP N N 120.749 0.300 . 391 643 53 GLU H H 8.035 0.020 . 392 643 53 GLU HG3 H 2.405 0.020 . 393 643 53 GLU C C 175.619 0.300 . 394 643 53 GLU CA C 58.956 0.300 . 395 643 53 GLU CB C 28.236 0.300 . 396 643 53 GLU CG C 34.506 0.300 . 397 643 53 GLU N N 119.649 0.300 . 398 644 54 GLU H H 8.024 0.020 . 399 644 54 GLU C C 176.102 0.300 . 400 644 54 GLU CA C 58.867 0.300 . 401 644 54 GLU CB C 27.909 0.300 . 402 644 54 GLU N N 118.804 0.300 . 403 645 55 LYS H H 7.889 0.020 . 404 645 55 LYS HG2 H 1.628 0.020 . 405 645 55 LYS HG3 H 1.379 0.020 . 406 645 55 LYS C C 176.848 0.300 . 407 645 55 LYS CA C 60.234 0.300 . 408 645 55 LYS CB C 31.593 0.300 . 409 645 55 LYS CG C 24.994 0.300 . 410 645 55 LYS N N 118.824 0.300 . 411 646 56 LYS H H 8.042 0.020 . 412 646 56 LYS C C 176.933 0.300 . 413 646 56 LYS CA C 60.264 0.300 . 414 646 56 LYS CB C 31.437 0.300 . 415 646 56 LYS N N 119.745 0.300 . 416 647 57 ILE H H 8.038 0.020 . 417 647 57 ILE HG2 H 0.849 0.020 . 418 647 57 ILE HD1 H 0.814 0.020 . 419 647 57 ILE C C 175.433 0.300 . 420 647 57 ILE CA C 64.886 0.300 . 421 647 57 ILE CB C 37.714 0.300 . 422 647 57 ILE CG2 C 16.815 0.300 . 423 647 57 ILE CD1 C 12.613 0.300 . 424 647 57 ILE N N 119.713 0.300 . 425 648 58 ARG H H 8.121 0.020 . 426 648 58 ARG HE H 7.457 0.020 . 427 648 58 ARG C C 174.721 0.300 . 428 648 58 ARG CA C 60.218 0.300 . 429 648 58 ARG N N 120.784 0.300 . 430 649 59 LEU H H 8.613 0.020 . 431 649 59 LEU HD1 H 0.877 0.020 . 432 649 59 LEU HD2 H 0.871 0.020 . 433 649 59 LEU C C 176.573 0.300 . 434 649 59 LEU CA C 58.047 0.300 . 435 649 59 LEU CB C 40.730 0.300 . 436 649 59 LEU CD1 C 24.120 0.300 . 437 649 59 LEU CD2 C 24.054 0.300 . 438 649 59 LEU N N 121.582 0.300 . 439 650 60 ARG H H 7.644 0.020 . 440 650 60 ARG HG2 H 1.786 0.020 . 441 650 60 ARG HG3 H 1.659 0.020 . 442 650 60 ARG HE H 7.257 0.020 . 443 650 60 ARG C C 175.992 0.300 . 444 650 60 ARG CA C 59.145 0.300 . 445 650 60 ARG CB C 28.829 0.300 . 446 650 60 ARG CG C 26.596 0.300 . 447 650 60 ARG N N 119.686 0.300 . 448 651 61 LEU H H 8.175 0.020 . 449 651 61 LEU HD1 H 0.805 0.020 . 450 651 61 LEU HD2 H 0.858 0.020 . 451 651 61 LEU C C 175.433 0.300 . 452 651 61 LEU CA C 57.772 0.300 . 453 651 61 LEU CB C 41.644 0.300 . 454 651 61 LEU CD1 C 24.120 0.300 . 455 651 61 LEU CD2 C 23.985 0.300 . 456 651 61 LEU N N 121.140 0.300 . 457 652 62 GLN H H 8.686 0.020 . 458 652 62 GLN HG3 H 2.377 0.020 . 459 652 62 GLN HE21 H 7.467 0.020 . 460 652 62 GLN HE22 H 7.056 0.020 . 461 652 62 GLN C C 175.160 0.300 . 462 652 62 GLN CA C 59.020 0.300 . 463 652 62 GLN CB C 28.517 0.300 . 464 652 62 GLN CG C 33.193 0.300 . 465 652 62 GLN N N 118.409 0.300 . 466 652 62 GLN NE2 N 113.333 0.300 . 467 653 63 MET H H 7.883 0.020 . 468 653 63 MET HG2 H 2.626 0.020 . 469 653 63 MET HG3 H 2.626 0.020 . 470 653 63 MET HE H 2.096 0.020 . 471 653 63 MET C C 175.247 0.300 . 472 653 63 MET CA C 60.242 0.300 . 473 653 63 MET CB C 31.589 0.300 . 474 653 63 MET CG C 31.274 0.300 . 475 653 63 MET CE C 16.552 0.300 . 476 653 63 MET N N 118.707 0.300 . 477 654 64 GLU H H 8.080 0.020 . 478 654 64 GLU HG3 H 2.273 0.020 . 479 654 64 GLU C C 176.277 0.300 . 480 654 64 GLU CA C 59.145 0.300 . 481 654 64 GLU CB C 28.818 0.300 . 482 654 64 GLU CG C 34.639 0.300 . 483 654 64 GLU N N 119.578 0.300 . 484 655 65 VAL H H 8.620 0.020 . 485 655 65 VAL HG1 H 0.898 0.020 . 486 655 65 VAL HG2 H 0.811 0.020 . 487 655 65 VAL C C 174.218 0.300 . 488 655 65 VAL CA C 67.083 0.300 . 489 655 65 VAL CB C 30.702 0.300 . 490 655 65 VAL CG1 C 23.779 0.300 . 491 655 65 VAL CG2 C 20.550 0.300 . 492 655 65 VAL N N 119.714 0.300 . 493 656 66 ASN H H 8.353 0.020 . 494 656 66 ASN HD21 H 7.682 0.020 . 495 656 66 ASN HD22 H 7.007 0.020 . 496 656 66 ASN CA C 56.151 0.300 . 497 656 66 ASN CB C 37.274 0.300 . 498 656 66 ASN N N 119.340 0.300 . 499 656 66 ASN ND2 N 111.533 0.300 . 500 657 67 ASP H H 8.103 0.020 . 501 657 67 ASP C C 176.091 0.300 . 502 657 67 ASP CA C 57.510 0.300 . 503 657 67 ASP CB C 39.460 0.300 . 504 657 67 ASP N N 121.097 0.300 . 505 658 68 ILE H H 8.099 0.020 . 506 658 68 ILE HG2 H 0.873 0.020 . 507 658 68 ILE HD1 H 0.812 0.020 . 508 658 68 ILE C C 174.218 0.300 . 509 658 68 ILE CA C 65.171 0.300 . 510 658 68 ILE CB C 37.547 0.300 . 511 658 68 ILE CG2 C 17.659 0.300 . 512 658 68 ILE CD1 C 13.738 0.300 . 513 658 68 ILE N N 122.946 0.300 . 514 659 69 LYS H H 8.428 0.020 . 515 659 69 LYS HB3 H 1.886 0.020 . 516 659 69 LYS HG2 H 1.624 0.020 . 517 659 69 LYS HG3 H 1.356 0.020 . 518 659 69 LYS C C 176.255 0.300 . 519 659 69 LYS CA C 60.204 0.300 . 520 659 69 LYS CB C 31.486 0.300 . 521 659 69 LYS CG C 24.856 0.300 . 522 659 69 LYS N N 118.621 0.300 . 523 660 70 LYS H H 7.809 0.020 . 524 660 70 LYS HB3 H 1.918 0.020 . 525 660 70 LYS HG2 H 1.543 0.020 . 526 660 70 LYS HG3 H 1.543 0.020 . 527 660 70 LYS C C 175.806 0.300 . 528 660 70 LYS CA C 58.869 0.300 . 529 660 70 LYS CB C 31.618 0.300 . 530 660 70 LYS CG C 24.192 0.300 . 531 660 70 LYS N N 117.734 0.300 . 532 661 71 ALA H H 7.758 0.020 . 533 661 71 ALA HB H 1.533 0.020 . 534 661 71 ALA C C 176.744 0.300 . 535 661 71 ALA CA C 54.060 0.300 . 536 661 71 ALA CB C 17.727 0.300 . 537 661 71 ALA N N 122.152 0.300 . 538 662 72 LEU H H 7.898 0.020 . 539 662 72 LEU HD1 H 0.834 0.020 . 540 662 72 LEU HD2 H 0.821 0.020 . 541 662 72 LEU C C 174.864 0.300 . 542 662 72 LEU CA C 56.138 0.300 . 543 662 72 LEU CB C 41.646 0.300 . 544 662 72 LEU CD1 C 25.154 0.300 . 545 662 72 LEU CD2 C 22.747 0.300 . 546 662 72 LEU N N 117.559 0.300 . 547 663 73 GLN H H 7.711 0.020 . 548 663 73 GLN HB3 H 2.121 0.020 . 549 663 73 GLN HG2 H 2.508 0.020 . 550 663 73 GLN HG3 H 2.431 0.020 . 551 663 73 GLN HE21 H 7.485 0.020 . 552 663 73 GLN HE22 H 6.822 0.020 . 553 663 73 GLN C C 173.002 0.300 . 554 663 73 GLN CA C 56.399 0.300 . 555 663 73 GLN CB C 28.458 0.300 . 556 663 73 GLN CG C 33.404 0.300 . 557 663 73 GLN N N 117.521 0.300 . 558 663 73 GLN NE2 N 111.531 0.300 . 559 664 74 SER H H 7.891 0.020 . 560 664 74 SER HB2 H 3.932 0.020 . 561 664 74 SER HB3 H 3.932 0.020 . 562 664 74 SER C C 170.285 0.300 . 563 664 74 SER CA C 58.598 0.300 . 564 664 74 SER CB C 63.777 0.300 . 565 664 74 SER N N 115.466 0.300 . 566 665 75 LYS H H 7.805 0.020 . 567 665 75 LYS HB2 H 1.833 0.020 . 568 665 75 LYS HB3 H 1.728 0.020 . 569 665 75 LYS HG2 H 1.402 0.020 . 570 665 75 LYS HG3 H 1.264 0.020 . 571 665 75 LYS HD2 H 1.739 0.020 . 572 665 75 LYS HD3 H 1.739 0.020 . 573 665 75 LYS C C 177.690 0.300 . 574 665 75 LYS CA C 57.494 0.300 . 575 665 75 LYS CB C 32.885 0.300 . 576 665 75 LYS CG C 23.848 0.300 . 577 665 75 LYS N N 127.142 0.300 . stop_ save_ save_heteronuclear_T2_list _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions _Spectrometer_frequency_1H 800.05 _T2_coherence_type S(+,-) _T2_value_units s-1 _Mol_system_component_name 'CIN85 CC-domain, chain 1' _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 MET N 4.124057763 0.184758027 14.95993905 2.299360309 2 4 GLU N 2.343645776 0.162311554 6.613447712 0.733209691 3 5 GLY N 2.255240378 0.15110155 9.507428557 1.391454476 4 6 LYS N 2.090723399 0.117659567 5.003367954 0.619840541 5 8 LYS N 2.844685686 0.154080967 11.20582456 1.136502387 6 9 MET N 2.316809827 0.241261348 11.44513055 1.176382878 7 12 ALA N 3.440836825 0.123025119 15.19673198 0.885082232 8 13 ALA N 4.152971421 0.134429475 21.78828513 1.626071164 9 14 SER N 6.325162189 0.160896224 32.85418221 2.529601093 10 15 SER N 8.462272853 0.183656509 57.91199766 2.990538944 11 16 GLN N 7.936329691 0.141981038 66.15702431 2.188900025 12 17 ALA N 10.88270426 0.142084388 95.33252314 3.193832632 13 18 ALA N 11.57209117 0.243543521 107.8988106 1.116643043 14 19 VAL N 13.76576985 0.331672478 153.665535 4.216579087 15 20 GLU N 13.3427053 0.20237329 135.696852 3.206946686 16 21 GLU N 12.72789239 0.216979544 148.2660225 3.035429273 17 22 LEU N 13.31471796 0.094804607 135.5441286 6.461135638 18 23 ARG N 15.46302681 0.609516607 144.8569245 3.026093837 19 24 THR N 13.97465194 0.277871917 130.22299 4.01011298 20 25 GLN N 13.07182186 0.240393955 132.2536409 5.038459056 21 26 VAL N 13.74731832 0.440128465 158.6516615 3.408061106 22 27 ARG N 13.36442411 0.123077323 131.3023165 3.391271643 23 28 GLU N 12.56113515 0.115394295 138.5317409 3.5491296 24 29 LEU N 13.3687 0.3545 152.0503 4.028 25 31 SER N 15.22067015 0.280491541 125.7436754 3.103377694 26 32 ILE N 13.97488709 0.186129109 141.7147091 1.697022151 27 33 ILE N 14.05155723 0.179949145 168.6115512 0.747255751 28 34 GLU N 13.77069353 0.147675748 132.4672831 1.604777695 29 35 THR N 14.10313419 0.219086531 129.752051 2.494881853 30 37 LYS N 14.56705252 0.298161419 142.4533389 3.031778928 31 38 ASP N 13.33070176 0.190055008 131.749837 2.995520674 32 39 GLN N 13.60070206 0.629726201 190.1376298 2.880049538 33 40 GLN N 13.99492625 0.258827122 161.7232595 2.205218817 34 41 LYS N 13.90984389 0.203907692 142.2020713 1.530220034 35 42 ARG N 13.22749311 0.113546915 145.9528415 2.353115927 36 43 GLU N 14.68280466 0.494908079 147.6989173 3.790632593 37 45 LYS N 13.96212819 0.277016598 141.4329458 3.402870962 38 46 GLN N 14.09459325 0.321139105 180.8307912 4.87030266 39 47 LEU N 13.35480016 0.325715652 144.2175649 2.129033689 40 48 LEU N 14.85286455 0.219923931 134.5398324 1.116153163 41 49 SER N 15.91559955 0.40914762 131.2709506 2.100450553 42 50 GLU N 14.69865733 0.252408952 147.4123687 3.730243413 43 52 ASP N 26.31275791 0.876519503 140.62121 3.573276085 44 53 GLU N 14.44436495 0.197120208 133.0129621 2.375315736 45 54 GLU N 18.67619507 0.212479181 188.980309 3.568748838 46 59 LEU N 14.71601932 0.115576454 153.8949617 2.429263535 47 60 ARG N 16.7941501 0.204119571 126.1268472 1.455645137 48 61 LEU N 17.00502175 0.211333354 193.5627341 6.559426029 49 62 GLN N 15.75993651 0.181888448 125.4807211 5.378763812 50 63 MET N 14.2065905 0.378653277 124.2701508 2.769050061 51 64 GLU N 13.22116749 0.133054899 156.7456637 4.328245956 52 65 VAL N 14.34079081 0.320970275 130.0170689 4.130305823 53 67 ASP N 13.19303233 0.13646329 127.1062812 1.159880327 54 68 ILE N 13.08163106 0.10030897 109.6488641 2.38218264 55 70 LYS N 12.32647252 0.057753433 104.7068013 1.462403062 56 71 ALA N 12.13884574 0.192309099 126.5150117 2.608037902 57 72 LEU N 13.18766428 0.153612666 123.5559659 4.010411701 58 73 GLN N 8.410117715 0.123544702 55.29185382 1.062181415 59 74 SER N 5.738764196 0.179610926 23.97459609 0.927549601 60 75 LYS N 2.485223751 0.112138773 13.55707059 0.880369413 stop_ save_