data_5944 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A Zinc Clasp Structure Tethers Lck to T Cell Coreceptors CD4 and CD8 ; _BMRB_accession_number 5944 _BMRB_flat_file_name bmr5944.str _Entry_type original _Submission_date 2003-09-11 _Accession_date 2003-09-12 _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 Kim Peter W. . 2 Sun Zhen-Yu J. . 3 Blacklow Stephen C. . 4 Wagner Gerhard . . 5 Eck Michael J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 307 "13C chemical shifts" 195 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-12-19 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5945 'CD8a cytoplasmic tail - Lck N terminus' stop_ _Original_release_date 2003-12-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A Zinc Clasp Structure Tethers Lck to T Cell Coreceptors CD4 and CD8' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14500983 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim Peter W. . 2 Sun Zhen-Yu J. . 3 Blacklow Stephen C. . 4 Wagner Gerhard . . 5 Eck Michael J. . stop_ _Journal_abbreviation 'Science (Washington, DC, U. S.)' _Journal_volume 301 _Journal_issue 5640 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1725 _Page_last 1728 _Year 2003 _Details . loop_ _Keyword CD4 CD8 Lck Zinc stop_ save_ ################################## # Molecular system description # ################################## save_CD4-Lck _Saveframe_category molecular_system _Mol_system_name 'CD4 cytoplasmic tail - Lck N terminus' _Abbreviation_common CD4-Lck _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CD4 cytoplasmic tail' $CD4 'Lck N-terminus' $Lck 'ZINC (II) ION' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'other bound, and free' loop_ _Biological_function 'T cell activation' 'T cell development' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CD4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CD4 _Abbreviation_common CD4 _Molecular_mass . _Mol_thiol_state 'other bound, and free' _Details 'Met 407 in CD4 was mutated to Leucine.' ############################## # Polymer residue sequence # ############################## _Residue_count 38 _Mol_residue_sequence ; RCRHRRRQAERLSQIKRLLS EKKTCQCPHRFQKTCSPI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 396 ARG 2 397 CYS 3 398 ARG 4 399 HIS 5 400 ARG 6 401 ARG 7 402 ARG 8 403 GLN 9 404 ALA 10 405 GLU 11 406 ARG 12 407 LEU 13 408 SER 14 409 GLN 15 410 ILE 16 411 LYS 17 412 ARG 18 413 LEU 19 414 LEU 20 415 SER 21 416 GLU 22 417 LYS 23 418 LYS 24 419 THR 25 420 CYS 26 421 GLN 27 422 CYS 28 423 PRO 29 424 HIS 30 425 ARG 31 426 PHE 32 427 GLN 33 428 LYS 34 429 THR 35 430 CYS 36 431 SER 37 432 PRO 38 433 ILE stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1Q68 'Solution Structure Of T-Cell Surface Glycoprotein Cd4 And Proto-Oncogene Tyrosine-Protein Kinase Lck Fragments' 100.00 38 100.00 100.00 2.21e-12 stop_ save_ save_Lck _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Lck _Abbreviation_common Lck _Molecular_mass . _Mol_thiol_state 'other bound, and free' _Details 'Met 14 in Lck was mutated to Leucine.' _Residue_count 29 _Mol_residue_sequence ; SHPEDDWLENIDVCENCHYP IVPLDGKGT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 7 SER 2 8 HIS 3 9 PRO 4 10 GLU 5 11 ASP 6 12 ASP 7 13 TRP 8 14 LEU 9 15 GLU 10 16 ASN 11 17 ILE 12 18 ASP 13 19 VAL 14 20 CYS 15 21 GLU 16 22 ASN 17 23 CYS 18 24 HIS 19 25 TYR 20 26 PRO 21 27 ILE 22 28 VAL 23 29 PRO 24 30 LEU 25 31 ASP 26 32 GLY 27 33 LYS 28 34 GLY 29 35 THR stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1Q69 'Solution Structure Of T-Cell Surface Glycoprotein Cd8 Alpha Chain And Proto-Oncogene Tyrosine-Protein Kinase Lck Fragments' 100.00 29 100.00 100.00 8.14e-09 PDB 1Q68 'Solution Structure Of T-Cell Surface Glycoprotein Cd4 And Proto-Oncogene Tyrosine-Protein Kinase Lck Fragments' 100.00 29 100.00 100.00 8.14e-09 BMRB 5945 Lck 100.00 29 100.00 100.00 8.14e-09 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 14 09:23:36 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CD4 Human 9606 Eukaryota Metazoa Homo sapiens $Lck Human 9606 Eukaryota Metazoa Homo sapiens 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 $CD4 'recombinant technology' 'E coli' Escherichia coli BL21-DE3 . $Lck 'recombinant technology' 'E coli' Escherichia coli BL21-DE3 . 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 $CD4-Lck 0.5 mM . $Lck 0.5 mM . stop_ save_ save_Sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CD4-Lck 0.5 mM [U-15N] $Lck 0.5 mM . stop_ save_ save_Sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CD4-Lck 0.5 mM '[U-15N; U-13C]' $Lck 0.5 mM . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version . loop_ _Task processing stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Varian _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Varian _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HN(CO)CACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CACB _Sample_label . save_ save_CCONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _Sample_label . save_ save_HCCONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label . save_ save_HCCH_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _Sample_label . save_ save_15N-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY _Sample_label . save_ save_15N-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-TOCSY _Sample_label . save_ save_D2O_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'D2O NOESY' _Sample_label . save_ save_D2O_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'D2O TOCSY' _Sample_label . save_ save_Cd-H_HMQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'Cd-H HMQC' _Sample_label . save_ save_Cd-H_NOESY-HMQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'Cd-H NOESY-HMQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'D2O NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'D2O TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'Cd-H HMQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'Cd-H NOESY-HMQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Condition_set_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.1 0.1 n/a temperature 298 1 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details ; A minor conformational species with different chemical shifts was noted for residues Gln 403 - Arg 406, Ile 410 - Lys 411, Leu 413 - Ser 415, Thr 429 and Ser 431 in CD4. ; loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $Condition_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'CD4 cytoplasmic tail' _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 . 6 ARG CA C 56.012 . 1 2 . 6 ARG CB C 30.654 . 1 3 . 6 ARG CG C 27.055 . 1 4 . 6 ARG CD C 43.187 . 1 5 . 7 ARG H H 8.521 . 1 6 . 7 ARG N N 123.221 . 1 7 . 7 ARG CA C 56.278 . 1 8 . 7 ARG CB C 30.456 . 1 9 . 7 ARG CG C 27.091 . 1 10 . 7 ARG CD C 43.167 . 1 11 . 8 GLN H H 8.493 . 1 12 . 8 GLN N N 121.909 . 1 13 . 8 GLN CA C 56.541 . 1 14 . 8 GLN CB C 28.913 . 1 15 . 8 GLN CG C 33.590 . 1 16 . 9 ALA H H 8.553 . 1 17 . 9 ALA N N 124.752 . 1 18 . 9 ALA CA C 54.675 . 1 19 . 9 ALA HA H 4.094 . 1 20 . 9 ALA CB C 18.387 . 1 21 . 9 ALA HB H 1.477 . 1 22 . 10 GLU H H 8.586 . 1 23 . 10 GLU N N 119.764 . 1 24 . 10 GLU CA C 58.412 . 1 25 . 10 GLU HA H 4.224 . 1 26 . 10 GLU CB C 29.037 . 1 27 . 10 GLU HB2 H 2.076 . 2 28 . 10 GLU CG C 36.225 . 1 29 . 10 GLU HG2 H 2.323 . 2 30 . 11 ARG H H 7.802 . 1 31 . 11 ARG N N 120.607 . 1 32 . 11 ARG CA C 57.475 . 1 33 . 11 ARG HA H 4.243 . 1 34 . 11 ARG CB C 30.287 . 1 35 . 11 ARG HB2 H 1.974 . 2 36 . 11 ARG CG C 27.162 . 1 37 . 11 ARG HG2 H 1.690 . 2 38 . 11 ARG CD C 43.100 . 1 39 . 11 ARG HD2 H 3.310 . 1 40 . 11 ARG HD3 H 3.236 . 1 41 . 12 LEU H H 8.061 . 1 42 . 12 LEU N N 119.951 . 1 43 . 12 LEU CA C 57.787 . 1 44 . 12 LEU HA H 3.980 . 1 45 . 12 LEU CB C 41.225 . 1 46 . 12 LEU HB2 H 1.804 . 1 47 . 12 LEU HB3 H 1.572 . 1 48 . 12 LEU CG C 26.850 . 1 49 . 12 LEU CD1 C 24.662 . 1 50 . 12 LEU HD1 H 0.890 . 1 51 . 12 LEU CD2 C 23.725 . 1 52 . 12 LEU HD2 H 0.805 . 1 53 . 12 LEU HG H 1.678 . 1 54 . 13 SER H H 8.238 . 1 55 . 13 SER N N 113.608 . 1 56 . 13 SER CA C 61.225 . 1 57 . 13 SER HA H 4.146 . 1 58 . 13 SER CB C 62.475 . 1 59 . 13 SER HB2 H 3.995 . 2 60 . 14 GLN H H 7.805 . 1 61 . 14 GLN N N 122.576 . 1 62 . 14 GLN CA C 58.725 . 1 63 . 14 GLN HA H 4.196 . 1 64 . 14 GLN CB C 28.100 . 1 65 . 14 GLN HB2 H 2.259 . 2 66 . 14 GLN CG C 33.412 . 1 67 . 14 GLN HG2 H 2.509 . 1 68 . 14 GLN HG3 H 2.413 . 1 69 . 15 ILE H H 8.152 . 1 70 . 15 ILE N N 120.170 . 1 71 . 15 ILE CA C 65.600 . 1 72 . 15 ILE HA H 3.584 . 1 73 . 15 ILE CB C 37.787 . 1 74 . 15 ILE HB H 1.969 . 1 75 . 15 ILE CG2 C 18.100 . 1 76 . 15 ILE CG1 C 29.350 . 1 77 . 15 ILE HG12 H 1.794 . 1 78 . 15 ILE HG13 H 0.929 . 1 79 . 15 ILE CD1 C 13.412 . 1 80 . 15 ILE HD1 H 0.796 . 1 81 . 15 ILE HG2 H 0.843 . 1 82 . 16 LYS H H 8.392 . 1 83 . 16 LYS N N 118.857 . 1 84 . 16 LYS CA C 60.287 . 1 85 . 16 LYS HA H 3.870 . 1 86 . 16 LYS CB C 32.475 . 1 87 . 16 LYS HB2 H 1.951 . 1 88 . 16 LYS HB3 H 1.890 . 1 89 . 16 LYS CG C 25.912 . 1 90 . 16 LYS HG2 H 1.588 . 1 91 . 16 LYS HG3 H 1.447 . 1 92 . 16 LYS CD C 29.350 . 1 93 . 16 LYS HD2 H 1.692 . 2 94 . 16 LYS CE C 41.850 . 1 95 . 16 LYS HE2 H 2.941 . 1 96 . 16 LYS HE3 H 2.906 . 1 97 . 17 ARG H H 7.886 . 1 98 . 17 ARG N N 120.389 . 1 99 . 17 ARG CA C 59.350 . 1 100 . 17 ARG HA H 4.118 . 1 101 . 17 ARG CB C 29.662 . 1 102 . 17 ARG HB2 H 2.005 . 2 103 . 17 ARG CG C 27.162 . 1 104 . 17 ARG HG2 H 1.715 . 1 105 . 17 ARG HG3 H 1.597 . 1 106 . 17 ARG CD C 43.100 . 1 107 . 17 ARG HD2 H 3.255 . 1 108 . 17 ARG HD3 H 3.217 . 1 109 . 18 LEU H H 8.257 . 1 110 . 18 LEU N N 121.045 . 1 111 . 18 LEU CA C 58.412 . 1 112 . 18 LEU HA H 4.057 . 1 113 . 18 LEU CB C 40.912 . 1 114 . 18 LEU HB2 H 1.944 . 1 115 . 18 LEU HB3 H 1.722 . 1 116 . 18 LEU CG C 27.162 . 1 117 . 18 LEU CD1 C 26.537 . 1 118 . 18 LEU HD1 H 1.124 . 1 119 . 18 LEU CD2 C 23.100 . 1 120 . 18 LEU HD2 H 1.044 . 1 121 . 18 LEU HG H 1.965 . 1 122 . 19 LEU H H 8.555 . 1 123 . 19 LEU N N 118.420 . 1 124 . 19 LEU CA C 58.100 . 1 125 . 19 LEU HA H 3.974 . 1 126 . 19 LEU CB C 41.225 . 1 127 . 19 LEU HB2 H 1.949 . 1 128 . 19 LEU HB3 H 1.570 . 1 129 . 19 LEU CG C 26.850 . 1 130 . 19 LEU CD1 C 26.225 . 1 131 . 19 LEU HD1 H 0.913 . 1 132 . 19 LEU CD2 C 23.412 . 1 133 . 19 LEU HD2 H 0.855 . 1 134 . 19 LEU HG H 1.850 . 1 135 . 20 SER H H 8.238 . 1 136 . 20 SER N N 117.983 . 1 137 . 20 SER CA C 61.537 . 1 138 . 20 SER HA H 4.333 . 1 139 . 20 SER CB C 63.100 . 1 140 . 20 SER HB2 H 4.132 . 2 141 . 21 GLU H H 7.682 . 1 142 . 21 GLU N N 120.207 . 1 143 . 21 GLU CA C 55.600 . 1 144 . 21 GLU HA H 4.311 . 1 145 . 21 GLU CB C 29.975 . 1 146 . 21 GLU HB2 H 2.258 . 1 147 . 21 GLU HB3 H 2.014 . 1 148 . 21 GLU CG C 36.225 . 1 149 . 21 GLU HG2 H 2.548 . 1 150 . 21 GLU HG3 H 2.303 . 1 151 . 22 LYS H H 7.974 . 1 152 . 22 LYS N N 115.139 . 1 153 . 22 LYS CA C 57.162 . 1 154 . 22 LYS HA H 3.759 . 1 155 . 22 LYS CB C 28.725 . 1 156 . 22 LYS HB2 H 2.149 . 1 157 . 22 LYS HB3 H 1.994 . 1 158 . 22 LYS CG C 24.975 . 1 159 . 22 LYS HG2 H 1.416 . 1 160 . 22 LYS HG3 H 1.367 . 1 161 . 22 LYS CD C 29.037 . 1 162 . 22 LYS HD2 H 1.759 . 1 163 . 22 LYS HD3 H 1.697 . 1 164 . 22 LYS CE C 42.162 . 1 165 . 22 LYS HE2 H 3.047 . 1 166 . 23 LYS H H 8.100 . 1 167 . 23 LYS N N 122.795 . 1 168 . 23 LYS CA C 55.287 . 1 169 . 23 LYS HA H 4.179 . 1 170 . 23 LYS CB C 31.537 . 1 171 . 23 LYS HB2 H 1.412 . 1 172 . 23 LYS HB3 H 1.508 . 1 173 . 23 LYS CG C 24.975 . 1 174 . 23 LYS HG2 H 1.205 . 1 175 . 23 LYS HG3 H 1.068 . 1 176 . 23 LYS CD C 29.350 . 1 177 . 23 LYS HD2 H 1.531 . 2 178 . 23 LYS CE C 42.475 . 1 179 . 23 LYS HE2 H 2.980 . 1 180 . 23 LYS HE3 H 2.920 . 1 181 . 24 THR H H 7.082 . 1 182 . 24 THR N N 107.922 . 1 183 . 24 THR CA C 58.412 . 1 184 . 24 THR HA H 4.813 . 1 185 . 24 THR CB C 71.850 . 1 186 . 24 THR HB H 4.424 . 1 187 . 24 THR CG2 C 22.162 . 1 188 . 24 THR HG2 H 0.985 . 1 189 . 25 CYS H H 8.583 . 1 190 . 25 CYS N N 123.233 . 1 191 . 25 CYS CA C 61.225 . 1 192 . 25 CYS HA H 4.545 . 1 193 . 25 CYS CB C 30.912 . 1 194 . 25 CYS HB2 H 2.790 . 2 195 . 26 GLN H H 9.223 . 1 196 . 26 GLN N N 130.671 . 1 197 . 26 GLN CA C 54.037 . 1 198 . 26 GLN HA H 4.637 . 1 199 . 26 GLN CB C 29.350 . 1 200 . 26 GLN HB2 H 2.520 . 1 201 . 26 GLN HB3 H 1.849 . 1 202 . 26 GLN CG C 33.412 . 1 203 . 26 GLN HG2 H 2.504 . 2 204 . 27 CYS H H 9.756 . 1 205 . 27 CYS N N 128.920 . 1 206 . 27 CYS CA C 60.912 . 1 207 . 27 CYS HA H 4.238 . 1 208 . 27 CYS CB C 28.100 . 1 209 . 27 CYS HB2 H 3.007 . 1 210 . 27 CYS HB3 H 2.574 . 1 211 . 28 PRO CA C 63.412 . 1 212 . 28 PRO HA H 4.390 . 1 213 . 28 PRO CB C 31.850 . 1 214 . 28 PRO HB2 H 2.278 . 1 215 . 28 PRO HB3 H 1.767 . 1 216 . 28 PRO CG C 27.475 . 1 217 . 28 PRO HG2 H 2.061 . 1 218 . 28 PRO HG3 H 2.010 . 1 219 . 28 PRO CD C 50.600 . 1 220 . 28 PRO HD2 H 3.892 . 1 221 . 28 PRO HD3 H 3.637 . 1 222 . 29 HIS H H 8.434 . 1 223 . 29 HIS N N 117.764 . 1 224 . 29 HIS CA C 55.600 . 1 225 . 29 HIS HA H 4.617 . 1 226 . 29 HIS CB C 28.725 . 1 227 . 29 HIS HB2 H 3.165 . 2 228 . 30 ARG H H 8.103 . 1 229 . 30 ARG N N 120.772 . 1 230 . 30 ARG CA C 56.537 . 1 231 . 30 ARG HA H 4.225 . 1 232 . 30 ARG CB C 30.600 . 1 233 . 30 ARG HB2 H 1.667 . 2 234 . 30 ARG CG C 26.537 . 1 235 . 30 ARG HG2 H 1.380 . 1 236 . 30 ARG HG3 H 1.228 . 1 237 . 30 ARG CD C 43.100 . 1 238 . 30 ARG HD2 H 3.154 . 1 239 . 30 ARG HD3 H 3.083 . 1 240 . 31 PHE H H 8.199 . 1 241 . 31 PHE N N 120.170 . 1 242 . 31 PHE CA C 57.162 . 1 243 . 31 PHE HA H 4.674 . 1 244 . 31 PHE CB C 39.662 . 1 245 . 31 PHE HB2 H 3.247 . 1 246 . 31 PHE HB3 H 2.976 . 1 247 . 31 PHE HD1 H 7.270 . 2 248 . 31 PHE HE1 H 7.347 . 2 249 . 32 GLN H H 8.098 . 1 250 . 32 GLN N N 121.920 . 1 251 . 32 GLN CA C 55.600 . 1 252 . 32 GLN HA H 4.403 . 1 253 . 32 GLN CB C 29.662 . 1 254 . 32 GLN HB2 H 2.064 . 1 255 . 32 GLN HB3 H 1.980 . 1 256 . 32 GLN CG C 33.725 . 1 257 . 32 GLN HG2 H 2.360 . 2 258 . 33 LYS H H 8.361 . 1 259 . 33 LYS N N 123.451 . 1 260 . 33 LYS CA C 55.912 . 1 261 . 33 LYS HA H 4.413 . 1 262 . 33 LYS CB C 33.100 . 1 263 . 33 LYS HB2 H 1.883 . 1 264 . 33 LYS HB3 H 1.803 . 1 265 . 33 LYS CG C 24.350 . 1 266 . 33 LYS HG2 H 1.472 . 2 267 . 33 LYS CD C 29.037 . 1 268 . 33 LYS HD2 H 1.733 . 2 269 . 33 LYS CE C 42.162 . 1 270 . 33 LYS HE2 H 3.038 . 1 271 . 34 THR H H 8.274 . 1 272 . 34 THR N N 115.796 . 1 273 . 34 THR CA C 61.537 . 1 274 . 34 THR HA H 4.432 . 1 275 . 34 THR CB C 69.975 . 1 276 . 34 THR HB H 4.244 . 1 277 . 34 THR CG2 C 21.537 . 1 278 . 34 THR HG2 H 1.233 . 1 279 . 35 CYS H H 8.476 . 1 280 . 35 CYS N N 121.702 . 1 281 . 35 CYS CA C 58.100 . 1 282 . 35 CYS HA H 4.594 . 1 283 . 35 CYS CB C 28.100 . 1 284 . 35 CYS HB2 H 2.961 . 2 285 . 36 SER H H 8.428 . 1 286 . 36 SER N N 119.733 . 1 287 . 36 SER CA C 56.225 . 1 288 . 36 SER HA H 4.817 . 1 289 . 36 SER CB C 63.412 . 1 290 . 36 SER HB2 H 3.903 . 1 291 . 36 SER HB3 H 3.837 . 1 292 . 37 PRO CA C 63.100 . 1 293 . 37 PRO HA H 4.506 . 1 294 . 37 PRO CB C 31.850 . 1 295 . 37 PRO HB2 H 2.288 . 1 296 . 37 PRO HB3 H 2.016 . 1 297 . 37 PRO CG C 26.850 . 1 298 . 37 PRO HG2 H 2.038 . 2 299 . 37 PRO CD C 50.912 . 1 300 . 37 PRO HD2 H 3.841 . 1 301 . 37 PRO HD3 H 3.785 . 1 302 . 38 ILE H H 7.676 . 1 303 . 38 ILE N N 124.546 . 1 304 . 38 ILE CA C 62.787 . 1 305 . 38 ILE HA H 4.098 . 1 306 . 38 ILE CB C 39.662 . 1 307 . 38 ILE HB H 1.835 . 1 308 . 38 ILE CG2 C 18.100 . 1 309 . 38 ILE CG1 C 27.162 . 1 310 . 38 ILE HG12 H 1.429 . 1 311 . 38 ILE HG13 H 1.143 . 1 312 . 38 ILE CD1 C 13.725 . 1 313 . 38 ILE HD1 H 0.883 . 1 314 . 38 ILE HG2 H 0.905 . 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details ; A minor conformational species with different chemical shifts was noted for residues Glu 10 - Glu 15 in Lck ; loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $Condition_set_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Lck N-terminus' _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 . 2 HIS HA H 5.078 . 1 2 . 2 HIS HB2 H 3.314 . 1 3 . 2 HIS HB3 H 3.163 . 1 4 . 3 PRO CA C 64.350 . 1 5 . 3 PRO HA H 4.456 . 1 6 . 3 PRO CB C 32.162 . 1 7 . 3 PRO HB2 H 2.345 . 1 8 . 3 PRO HB3 H 1.980 . 1 9 . 3 PRO CG C 27.475 . 1 10 . 3 PRO HG2 H 2.069 . 2 11 . 3 PRO CD C 50.600 . 1 12 . 3 PRO HD2 H 3.793 . 1 13 . 3 PRO HD3 H 3.718 . 1 14 . 4 GLU H H 9.073 . 1 15 . 4 GLU N N 120.389 . 1 16 . 4 GLU CA C 57.475 . 1 17 . 4 GLU HA H 4.299 . 1 18 . 4 GLU CB C 29.350 . 1 19 . 4 GLU HB2 H 2.136 . 1 20 . 4 GLU HB3 H 2.027 . 1 21 . 4 GLU CG C 35.912 . 1 22 . 4 GLU HG2 H 2.354 . 2 23 . 5 ASP H H 8.221 . 1 24 . 5 ASP N N 120.170 . 1 25 . 5 ASP CA C 54.975 . 1 26 . 5 ASP HA H 4.650 . 1 27 . 5 ASP CB C 40.643 . 1 28 . 5 ASP HB2 H 2.716 . 2 29 . 6 ASP H H 8.164 . 1 30 . 6 ASP N N 120.826 . 1 31 . 6 ASP CA C 56.225 . 1 32 . 6 ASP HA H 4.460 . 1 33 . 6 ASP CB C 40.287 . 1 34 . 6 ASP HB2 H 2.738 . 2 35 . 7 TRP H H 8.034 . 1 36 . 7 TRP N N 120.564 . 1 37 . 7 TRP CA C 59.037 . 1 38 . 7 TRP HA H 4.475 . 1 39 . 7 TRP CB C 28.100 . 1 40 . 7 TRP HB2 H 3.449 . 1 41 . 7 TRP HB3 H 3.334 . 1 42 . 7 TRP HD1 H 7.463 . 1 43 . 7 TRP NE1 N 130.452 . 1 44 . 7 TRP HE1 H 10.308 . 1 45 . 7 TRP HE3 H 7.488 . 1 46 . 7 TRP HZ2 H 7.462 . 1 47 . 7 TRP HZ3 H 7.009 . 1 48 . 7 TRP HH2 H 7.161 . 1 49 . 8 LEU H H 7.590 . 1 50 . 8 LEU N N 120.826 . 1 51 . 8 LEU CA C 56.537 . 1 52 . 8 LEU HA H 3.721 . 1 53 . 8 LEU CB C 42.162 . 1 54 . 8 LEU HB2 H 1.575 . 1 55 . 8 LEU HB3 H 1.282 . 1 56 . 8 LEU CG C 26.850 . 1 57 . 8 LEU CD1 C 25.600 . 1 58 . 8 LEU HD1 H 0.754 . 1 59 . 8 LEU CD2 C 23.725 . 1 60 . 8 LEU HD2 H 0.466 . 1 61 . 8 LEU HG H 1.006 . 1 62 . 9 GLU H H 7.850 . 1 63 . 9 GLU N N 116.671 . 1 64 . 9 GLU CA C 57.787 . 1 65 . 9 GLU HA H 4.009 . 1 66 . 9 GLU CB C 29.662 . 1 67 . 9 GLU HB2 H 2.077 . 2 68 . 9 GLU CG C 35.912 . 1 69 . 9 GLU HG2 H 2.362 . 2 70 . 10 ASN H H 7.618 . 1 71 . 10 ASN N N 114.701 . 1 72 . 10 ASN CA C 52.787 . 1 73 . 10 ASN HA H 4.830 . 1 74 . 10 ASN CB C 39.662 . 1 75 . 10 ASN HB2 H 2.973 . 1 76 . 10 ASN HB3 H 2.695 . 1 77 . 11 ILE H H 7.245 . 1 78 . 11 ILE N N 121.482 . 1 79 . 11 ILE CA C 60.287 . 1 80 . 11 ILE HA H 4.197 . 1 81 . 11 ILE CB C 38.100 . 1 82 . 11 ILE HB H 1.948 . 1 83 . 11 ILE CG2 C 17.787 . 1 84 . 11 ILE CG1 C 27.475 . 1 85 . 11 ILE CD1 C 12.475 . 1 86 . 11 ILE HD1 H 0.701 . 1 87 . 11 ILE HG12 H 1.373 . 1 88 . 11 ILE HG2 H 0.882 . 1 89 . 12 ASP H H 9.010 . 1 90 . 12 ASP N N 127.828 . 1 91 . 12 ASP CA C 53.412 . 1 92 . 12 ASP HA H 4.879 . 1 93 . 12 ASP CB C 42.787 . 1 94 . 12 ASP HB2 H 2.633 . 2 95 . 13 VAL H H 8.474 . 1 96 . 13 VAL N N 119.514 . 1 97 . 13 VAL CA C 61.225 . 1 98 . 13 VAL HA H 4.141 . 1 99 . 13 VAL CB C 33.412 . 1 100 . 13 VAL HB H 1.751 . 1 101 . 13 VAL CG1 C 21.537 . 1 102 . 13 VAL HG1 H 0.750 . 1 103 . 13 VAL CG2 C 21.537 . 1 104 . 13 VAL HG2 H 0.642 . 1 105 . 14 CYS H H 8.251 . 1 106 . 14 CYS N N 130.889 . 1 107 . 14 CYS CA C 59.975 . 1 108 . 14 CYS HA H 4.211 . 1 109 . 14 CYS CB C 32.162 . 1 110 . 14 CYS HB2 H 3.473 . 1 111 . 14 CYS HB3 H 3.164 . 1 112 . 15 GLU H H 9.151 . 1 113 . 15 GLU N N 129.139 . 1 114 . 15 GLU CA C 57.787 . 1 115 . 15 GLU HA H 4.060 . 1 116 . 15 GLU CB C 29.662 . 1 117 . 15 GLU HB2 H 2.108 . 1 118 . 15 GLU HB3 H 1.976 . 1 119 . 15 GLU CG C 35.912 . 1 120 . 15 GLU HG2 H 2.398 . 1 121 . 15 GLU HG3 H 2.349 . 1 122 . 16 ASN H H 9.559 . 1 123 . 16 ASN N N 120.607 . 1 124 . 16 ASN CA C 55.287 . 1 125 . 16 ASN HA H 4.644 . 1 126 . 16 ASN CB C 40.287 . 1 127 . 16 ASN HB2 H 2.880 . 1 128 . 16 ASN HB3 H 2.744 . 1 129 . 17 CYS H H 8.737 . 1 130 . 17 CYS N N 119.296 . 1 131 . 17 CYS CA C 58.100 . 1 132 . 17 CYS HA H 4.475 . 1 133 . 17 CYS CB C 31.537 . 1 134 . 17 CYS HB2 H 2.954 . 1 135 . 17 CYS HB3 H 2.523 . 1 136 . 18 HIS H H 7.219 . 1 137 . 18 HIS N N 112.952 . 1 138 . 18 HIS CA C 56.537 . 1 139 . 18 HIS HA H 4.388 . 1 140 . 18 HIS CB C 25.287 . 1 141 . 18 HIS HB2 H 3.438 . 1 142 . 18 HIS HB3 H 3.282 . 1 143 . 18 HIS HD2 H 6.989 . 1 144 . 19 TYR H H 8.235 . 1 145 . 19 TYR N N 118.857 . 1 146 . 19 TYR CA C 52.787 . 1 147 . 19 TYR HA H 5.441 . 1 148 . 19 TYR CB C 37.475 . 1 149 . 19 TYR HB2 H 3.118 . 1 150 . 19 TYR HB3 H 2.920 . 1 151 . 19 TYR HD1 H 7.094 . 2 152 . 19 TYR HE1 H 6.861 . 2 153 . 20 PRO CA C 62.787 . 1 154 . 20 PRO HA H 4.705 . 1 155 . 20 PRO CB C 33.100 . 1 156 . 20 PRO HB2 H 2.067 . 1 157 . 20 PRO HB3 H 1.835 . 1 158 . 20 PRO CG C 28.412 . 1 159 . 20 PRO HG2 H 2.213 . 1 160 . 20 PRO HG3 H 1.895 . 1 161 . 20 PRO CD C 50.912 . 1 162 . 20 PRO HD2 H 4.346 . 1 163 . 20 PRO HD3 H 3.750 . 1 164 . 21 ILE H H 8.703 . 1 165 . 21 ILE N N 124.984 . 1 166 . 21 ILE CA C 61.225 . 1 167 . 21 ILE HA H 4.254 . 1 168 . 21 ILE CB C 38.700 . 1 169 . 21 ILE HB H 1.714 . 1 170 . 21 ILE CG2 C 17.787 . 1 171 . 21 ILE CG1 C 28.412 . 1 172 . 21 ILE CD1 C 14.350 . 1 173 . 21 ILE HD1 H 0.799 . 1 174 . 21 ILE HG2 H 0.837 . 1 175 . 21 ILE HG12 H 1.145 . 1 176 . 22 VAL H H 8.414 . 1 177 . 22 VAL N N 126.953 . 1 178 . 22 VAL CA C 59.050 . 1 179 . 22 VAL HA H 4.574 . 1 180 . 22 VAL CB C 33.100 . 1 181 . 22 VAL HB H 2.136 . 1 182 . 22 VAL CG1 C 21.537 . 1 183 . 22 VAL HG1 H 1.043 . 1 184 . 22 VAL CG2 C 21.381 . 1 185 . 22 VAL HG2 H 0.986 . 1 186 . 23 PRO CA C 62.475 . 1 187 . 23 PRO HA H 4.451 . 1 188 . 23 PRO CB C 31.850 . 1 189 . 23 PRO HB2 H 2.336 . 1 190 . 23 PRO HB3 H 2.268 . 1 191 . 23 PRO CG C 27.162 . 1 192 . 23 PRO HG2 H 2.084 . 1 193 . 23 PRO HG3 H 1.975 . 1 194 . 23 PRO CD C 50.912 . 1 195 . 23 PRO HD2 H 3.942 . 1 196 . 23 PRO HD3 H 3.711 . 1 197 . 24 LEU H H 8.386 . 1 198 . 24 LEU N N 123.014 . 1 199 . 24 LEU CA C 54.975 . 1 200 . 24 LEU HA H 4.351 . 1 201 . 24 LEU CB C 42.162 . 1 202 . 24 LEU HB2 H 1.700 . 1 203 . 24 LEU HB3 H 1.623 . 1 204 . 24 LEU CG C 26.537 . 1 205 . 24 LEU CD1 C 24.975 . 1 206 . 24 LEU HD1 H 0.939 . 1 207 . 24 LEU CD2 C 23.100 . 1 208 . 24 LEU HD2 H 0.901 . 1 209 . 24 LEU HG H 1.644 . 1 210 . 25 ASP H H 8.316 . 1 211 . 25 ASP N N 120.184 . 1 212 . 25 ASP CA C 53.784 . 1 213 . 25 ASP HA H 4.604 . 1 214 . 25 ASP CB C 40.613 . 1 215 . 25 ASP HB2 H 2.722 . 2 216 . 26 GLY H H 8.288 . 1 217 . 26 GLY N N 109.015 . 1 218 . 26 GLY CA C 45.300 . 1 219 . 26 GLY HA2 H 3.946 . 2 220 . 27 LYS H H 8.179 . 1 221 . 27 LYS N N 120.828 . 1 222 . 27 LYS CA C 56.233 . 1 223 . 27 LYS HA H 4.335 . 1 224 . 27 LYS CB C 32.488 . 1 225 . 27 LYS HB2 H 1.855 . 1 226 . 27 LYS HB3 H 1.805 . 1 227 . 27 LYS CG C 24.360 . 1 228 . 27 LYS HG2 H 1.397 . 2 229 . 27 LYS HG3 H 1.372 . 1 230 . 27 LYS CD C 28.738 . 1 231 . 27 LYS HD2 H 1.628 . 2 232 . 27 LYS CE C 41.863 . 1 233 . 27 LYS HE2 H 2.975 . 1 234 . 28 GLY H H 8.464 . 1 235 . 28 GLY N N 110.328 . 1 236 . 28 GLY CA C 45.167 . 1 237 . 28 GLY HA2 H 3.976 . 2 238 . 29 THR H H 7.673 . 1 239 . 29 THR N N 118.422 . 1 240 . 29 THR CA C 62.794 . 1 241 . 29 THR HA H 4.194 . 1 242 . 29 THR CG2 C 22.162 . 1 243 . 29 THR HG2 H 1.161 . 1 stop_ save_