data_7036 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for 3rd SH3 domain of human NCK2 adaptor protein ; _BMRB_accession_number 7036 _BMRB_flat_file_name bmr7036.str _Entry_type original _Submission_date 2006-03-29 _Accession_date 2006-03-29 _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 Liu Jingxian . Sr. stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 276 "13C chemical shifts" 177 "15N chemical shifts" 55 "T1 relaxation values" 54 "T2 relaxation values" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-11 update BMRB 'corrected protein sequence three-letter code' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Insight into the Binding Diversity between the Human Nck2 SH3 Domains and Proline-Rich Proteins(,) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16752908 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Jingxian . Sr. 2 Li Minfen . . 3 Ran Xiaoyuan . Sr. 4 Fan Jing-song . . 5 Song Jianxing . Sr. stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 23 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7171 _Page_last 7184 _Year 2006 _Details . loop_ _Keyword NMR SH3 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NCK2 3rd SH3' _Abbreviation_common 'NCK2 3rd SH3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NCK2 3rd SH3' $NCK2_SH3 stop_ _System_molecular_weight 6822 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'NCK2 3rd SH3' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NCK2_SH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'NCK2 3rd SH3' _Name_variant 'NCK2 SH3' _Abbreviation_common 'NCK2 SH3' _Molecular_mass 6822 _Mol_thiol_state 'all free' loop_ _Biological_function 'modular domain' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; GSHVVQTLYPFSSVTEEELN FEKGETMEVIEKPENDPEWW KCKNARGQVGLVPKNYVVVL S ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 VAL 5 VAL 6 GLN 7 THR 8 LEU 9 TYR 10 PRO 11 PHE 12 SER 13 SER 14 VAL 15 THR 16 GLU 17 GLU 18 GLU 19 LEU 20 ASN 21 PHE 22 GLU 23 LYS 24 GLY 25 GLU 26 THR 27 MET 28 GLU 29 VAL 30 ILE 31 GLU 32 LYS 33 PRO 34 GLU 35 ASN 36 ASP 37 PRO 38 GLU 39 TRP 40 TRP 41 LYS 42 CYS 43 LYS 44 ASN 45 ALA 46 ARG 47 GLY 48 GLN 49 VAL 50 GLY 51 LEU 52 VAL 53 PRO 54 LYS 55 ASN 56 TYR 57 VAL 58 VAL 59 VAL 60 LEU 61 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1U5S "Nmr Structure Of The Complex Between Nck-2 Sh3 Domain And Pinch-1 Lim4 Domain" 96.72 71 100.00 100.00 3.19e-34 PDB 1WX6 "Solution Structure Of The Sh3 Domain Of The Human Cytoplasmic Protein Nck2" 96.72 91 100.00 100.00 1.17e-34 PDB 2FRY "Solution Structure Of The Third Sh3 Domain Of Human Nck2 Adaptor Protein" 100.00 61 100.00 100.00 1.15e-35 GB AAC04831 "SH2/SH3 adaptor protein NCK-beta [Homo sapiens]" 96.72 381 100.00 100.00 2.49e-32 GB AAY24332 "unknown [Homo sapiens]" 96.72 304 100.00 100.00 8.45e-33 GB EPQ18601 "Cytoplasmic protein NCK2 [Myotis brandtii]" 96.72 324 100.00 100.00 2.01e-32 PIR B46243 "epidermal growth factor-receptor-binding protein GRB-4 - mouse (fragment)" 54.10 157 100.00 100.00 1.66e-14 REF XP_006103064 "PREDICTED: cytoplasmic protein NCK2 [Myotis lucifugus]" 96.72 317 100.00 100.00 1.09e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NCK2_SH3 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 $NCK2_SH3 'recombinant technology' 'E. coli' . . . pET32a 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 $NCK2_SH3 2.0 mM '[U-95% 15N]' phosphate 20 mM . DTT 10 mM . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NCK2_SH3 2.0 mM '[U-95% 13C; U-95% 15N]' phosphate 20 mM . DTT 10 mM . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NCK2_SH3 2.0 mM '[U-95% 13C; U-95% 15N]' phosphate 20 mM . DTT 10 mM . D2O 70 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'raw data processing' stop_ _Details . save_ save_NMRview _Saveframe_category software _Name NMRView _Version . loop_ _Task 'peak assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label $sample_1 save_ save_HSQC_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC TOCSY' _Sample_label $sample_1 save_ save_HSQC_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC NOESY' _Sample_label $sample_1 save_ save_HNCACB/CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB/CBCANH _Sample_label $sample_2 save_ save_HCCH_TOCSY/HCCH_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY/HCCH NOESY' _Sample_label $sample_3 save_ save_T1/T2/HetNOE_6 _Saveframe_category NMR_applied_experiment _Experiment_name T1/T2/HetNOE _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.1 pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'NCK2 3rd SH3' _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 2 SER HA H 4.369 0.005 1 2 2 2 SER HB2 H 3.800 0.005 2 3 2 2 SER HB3 H 3.682 0.005 2 4 2 2 SER CA C 55.860 0.01 1 5 2 2 SER CB C 61.870 0.01 1 6 3 3 HIS H H 8.732 0.005 1 7 3 3 HIS HA H 4.876 0.005 1 8 3 3 HIS HB2 H 3.135 0.005 2 9 3 3 HIS HB3 H 2.818 0.005 2 10 3 3 HIS CA C 53.731 0.01 1 11 3 3 HIS CB C 29.145 0.01 1 12 3 3 HIS N N 121.397 0.01 1 13 4 4 VAL H H 8.406 0.005 1 14 4 4 VAL HA H 4.860 0.005 1 15 4 4 VAL HB H 1.893 0.005 1 16 4 4 VAL HG1 H 0.798 0.005 2 17 4 4 VAL HG2 H 0.900 0.005 2 18 4 4 VAL CA C 59.935 0.01 1 19 4 4 VAL CB C 32.646 0.01 1 20 4 4 VAL CG1 C 19.731 0.01 1 21 4 4 VAL CG2 C 21.091 0.01 1 22 4 4 VAL N N 123.524 0.01 1 23 5 5 VAL H H 8.877 0.005 1 24 5 5 VAL HA H 5.362 0.005 1 25 5 5 VAL HB H 1.910 0.005 1 26 5 5 VAL HG1 H 0.562 0.005 2 27 5 5 VAL HG2 H 0.779 0.005 2 28 5 5 VAL CA C 55.912 0.01 1 29 5 5 VAL CB C 34.263 0.01 1 30 5 5 VAL CG1 C 17.354 0.01 1 31 5 5 VAL CG2 C 21.046 0.01 1 32 5 5 VAL N N 116.429 0.01 1 33 6 6 GLN H H 8.799 0.005 1 34 6 6 GLN HA H 5.650 0.005 1 35 6 6 GLN HB2 H 1.763 0.005 2 36 6 6 GLN HG2 H 2.031 0.005 2 37 6 6 GLN CA C 51.151 0.01 1 38 6 6 GLN CB C 31.710 0.01 1 39 6 6 GLN CG C 32.623 0.01 1 40 6 6 GLN N N 119.157 0.01 1 41 7 7 THR H H 8.994 0.005 1 42 7 7 THR HA H 4.603 0.005 1 43 7 7 THR HB H 4.604 0.005 1 44 7 7 THR HG2 H 0.464 0.005 1 45 7 7 THR CA C 59.220 0.01 1 46 7 7 THR CB C 68.283 0.01 1 47 7 7 THR CG2 C 21.941 0.01 1 48 7 7 THR N N 115.191 0.01 1 49 8 8 LEU H H 9.218 0.005 1 50 8 8 LEU HA H 3.945 0.005 1 51 8 8 LEU HB2 H 0.806 0.005 2 52 8 8 LEU HB3 H 0.466 0.005 2 53 8 8 LEU HG H 1.160 0.005 1 54 8 8 LEU HD1 H 0.568 0.005 2 55 8 8 LEU HD2 H 0.530 0.005 2 56 8 8 LEU CA C 53.935 0.01 1 57 8 8 LEU CB C 42.629 0.01 1 58 8 8 LEU CG C 25.278 0.01 1 59 8 8 LEU CD1 C 20.630 0.01 1 60 8 8 LEU CD2 C 23.636 0.01 1 61 8 8 LEU N N 123.840 0.01 1 62 9 9 TYR H H 7.333 0.005 1 63 9 9 TYR HA H 4.962 0.005 1 64 9 9 TYR HB2 H 3.349 0.005 2 65 9 9 TYR HB3 H 2.362 0.005 2 66 9 9 TYR CA C 51.469 0.01 1 67 9 9 TYR CB C 39.378 0.01 1 68 9 9 TYR N N 113.684 0.01 1 69 10 10 PRO CA C 59.860 0.01 1 70 10 10 PRO CB C 30.060 0.01 1 71 11 11 PHE H H 8.368 0.005 1 72 11 11 PHE HA H 4.369 0.005 1 73 11 11 PHE CA C 56.303 0.01 1 74 11 11 PHE CB C 41.562 0.01 1 75 11 11 PHE N N 119.531 0.01 1 76 12 12 SER H H 7.351 0.005 1 77 12 12 SER HA H 4.632 0.005 1 78 12 12 SER HB2 H 3.497 0.005 2 79 12 12 SER HB3 H 3.358 0.005 2 80 12 12 SER CA C 53.941 0.01 1 81 12 12 SER CB C 62.639 0.01 1 82 12 12 SER N N 121.819 0.01 1 83 13 13 SER H H 8.232 0.005 1 84 13 13 SER HA H 4.214 0.005 1 85 13 13 SER HB2 H 3.846 0.005 2 86 13 13 SER HB3 H 3.449 0.005 2 87 13 13 SER CA C 55.032 0.01 1 88 13 13 SER CB C 63.085 0.01 1 89 13 13 SER N N 117.571 0.01 1 90 14 14 VAL H H 8.579 0.005 1 91 14 14 VAL HA H 4.295 0.005 1 92 14 14 VAL HB H 2.328 0.005 1 93 14 14 VAL HG2 H 0.854 0.005 2 94 14 14 VAL CA C 60.314 0.01 1 95 14 14 VAL CB C 30.596 0.01 1 96 14 14 VAL CG2 C 19.690 0.01 1 97 14 14 VAL N N 118.446 0.01 1 98 15 15 THR H H 7.997 0.005 1 99 15 15 THR HA H 4.513 0.005 1 100 15 15 THR HB H 4.172 0.005 1 101 15 15 THR HG2 H 1.109 0.005 1 102 15 15 THR CA C 58.905 0.01 1 103 15 15 THR CB C 68.797 0.01 1 104 15 15 THR CG2 C 19.843 0.01 1 105 15 15 THR N N 114.961 0.01 1 106 16 16 GLU H H 8.793 0.005 1 107 16 16 GLU HA H 4.087 0.005 1 108 16 16 GLU HB2 H 1.975 0.005 2 109 16 16 GLU CA C 56.764 0.01 1 110 16 16 GLU CB C 28.161 0.01 1 111 16 16 GLU N N 121.919 0.01 1 112 17 17 GLU H H 8.169 0.005 1 113 17 17 GLU HA H 4.152 0.005 1 114 17 17 GLU HB2 H 1.833 0.005 2 115 17 17 GLU HB3 H 1.975 0.005 2 116 17 17 GLU HG2 H 2.169 0.005 2 117 17 17 GLU HG3 H 2.214 0.005 2 118 17 17 GLU CA C 56.209 0.01 1 119 17 17 GLU CB C 28.161 0.01 1 120 17 17 GLU CG C 35.745 0.01 1 121 17 17 GLU N N 115.406 0.01 1 122 18 18 GLU H H 7.302 0.005 1 123 18 18 GLU HA H 4.726 0.005 1 124 18 18 GLU HB2 H 2.245 0.005 2 125 18 18 GLU HB3 H 2.158 0.005 2 126 18 18 GLU HG2 H 1.944 0.005 2 127 18 18 GLU HG3 H 1.776 0.005 2 128 18 18 GLU CA C 53.439 0.01 1 129 18 18 GLU CB C 29.041 0.01 1 130 18 18 GLU CG C 34.143 0.01 1 131 18 18 GLU N N 118.314 0.01 1 132 19 19 LEU H H 8.322 0.005 1 133 19 19 LEU HA H 4.359 0.005 1 134 19 19 LEU HB2 H 1.564 0.005 2 135 19 19 LEU HB3 H 1.502 0.005 2 136 19 19 LEU HG H 1.312 0.005 1 137 19 19 LEU HD1 H 0.669 0.005 2 138 19 19 LEU HD2 H 0.732 0.005 2 139 19 19 LEU CA C 52.958 0.01 1 140 19 19 LEU CB C 42.297 0.01 1 141 19 19 LEU CG C 25.535 0.01 1 142 19 19 LEU CD1 C 21.758 0.01 1 143 19 19 LEU CD2 C 24.126 0.01 1 144 19 19 LEU N N 121.551 0.01 1 145 20 20 ASN H H 7.891 0.005 1 146 20 20 ASN HA H 4.902 0.005 1 147 20 20 ASN HB2 H 2.731 0.005 2 148 20 20 ASN CA C 50.903 0.01 1 149 20 20 ASN CB C 39.462 0.01 1 150 20 20 ASN N N 115.942 0.01 1 151 21 21 PHE H H 8.525 0.005 1 152 21 21 PHE HA H 5.103 0.005 1 153 21 21 PHE HB2 H 3.224 0.005 2 154 21 21 PHE HB3 H 3.099 0.005 2 155 21 21 PHE CA C 54.580 0.01 1 156 21 21 PHE CB C 39.378 0.01 1 157 21 21 PHE N N 115.185 0.01 1 158 22 22 GLU H H 9.283 0.005 1 159 22 22 GLU HA H 4.659 0.005 1 160 22 22 GLU HB2 H 2.072 0.005 2 161 22 22 GLU HB3 H 1.916 0.005 2 162 22 22 GLU HG2 H 2.331 0.005 2 163 22 22 GLU HG3 H 2.414 0.005 2 164 22 22 GLU CA C 52.261 0.01 1 165 22 22 GLU CB C 30.086 0.01 1 166 22 22 GLU CG C 34.784 0.01 1 167 22 22 GLU N N 119.732 0.01 1 168 23 23 LYS H H 8.892 0.005 1 169 23 23 LYS HA H 3.640 0.005 1 170 23 23 LYS HB2 H 1.643 0.005 2 171 23 23 LYS HB3 H 1.369 0.005 2 172 23 23 LYS HG2 H 1.012 0.005 2 173 23 23 LYS HG3 H 1.125 0.005 2 174 23 23 LYS HD2 H 1.600 0.005 2 175 23 23 LYS HE2 H 2.889 0.005 2 176 23 23 LYS CA C 56.430 0.01 1 177 23 23 LYS CB C 31.669 0.01 1 178 23 23 LYS CG C 23.430 0.01 1 179 23 23 LYS CD C 27.958 0.01 1 180 23 23 LYS CE C 40.125 0.01 1 181 23 23 LYS N N 121.663 0.01 1 182 24 24 GLY H H 8.244 0.005 1 183 24 24 GLY HA2 H 4.160 0.005 2 184 24 24 GLY HA3 H 3.508 0.005 2 185 24 24 GLY CA C 43.913 0.01 1 186 24 24 GLY N N 115.513 0.01 1 187 25 25 GLU H H 7.845 0.005 1 188 25 25 GLU HA H 4.353 0.005 1 189 25 25 GLU HB2 H 2.077 0.005 2 190 25 25 GLU HB3 H 1.914 0.005 2 191 25 25 GLU HG2 H 2.439 0.005 2 192 25 25 GLU HG3 H 2.246 0.005 2 193 25 25 GLU CA C 55.693 0.01 1 194 25 25 GLU CB C 30.256 0.01 1 195 25 25 GLU CG C 36.269 0.01 1 196 25 25 GLU N N 120.679 0.01 1 197 26 26 THR H H 8.634 0.005 1 198 26 26 THR HA H 5.379 0.005 1 199 26 26 THR HB H 3.972 0.005 1 200 26 26 THR HG2 H 1.106 0.005 1 201 26 26 THR CA C 59.483 0.01 1 202 26 26 THR CB C 68.384 0.01 1 203 26 26 THR CG2 C 20.276 0.01 1 204 26 26 THR N N 115.333 0.01 1 205 27 27 MET H H 9.035 0.005 1 206 27 27 MET HA H 4.916 0.005 1 207 27 27 MET HB2 H 1.757 0.005 2 208 27 27 MET HB3 H 1.526 0.005 2 209 27 27 MET HG2 H 2.292 0.005 2 210 27 27 MET HG3 H 2.009 0.005 2 211 27 27 MET CA C 52.664 0.01 1 212 27 27 MET CB C 35.249 0.01 1 213 27 27 MET CG C 31.156 0.01 1 214 27 27 MET N N 121.539 0.01 1 215 28 28 GLU H H 8.172 0.005 1 216 28 28 GLU HA H 4.916 0.005 1 217 28 28 GLU HB2 H 2.277 0.005 2 218 28 28 GLU HB3 H 2.003 0.005 2 219 28 28 GLU HG2 H 1.758 0.005 2 220 28 28 GLU HG3 H 1.529 0.005 2 221 28 28 GLU CA C 52.664 0.01 1 222 28 28 GLU CB C 31.319 0.01 1 223 28 28 GLU CG C 35.329 0.01 1 224 28 28 GLU N N 119.913 0.01 1 225 29 29 VAL H H 8.538 0.005 1 226 29 29 VAL HA H 4.074 0.005 1 227 29 29 VAL HB H 1.997 0.005 1 228 29 29 VAL HG1 H 0.900 0.005 2 229 29 29 VAL HG2 H 1.033 0.005 2 230 29 29 VAL CA C 61.787 0.01 1 231 29 29 VAL CB C 30.646 0.01 1 232 29 29 VAL CG1 C 20.032 0.01 1 233 29 29 VAL CG2 C 20.229 0.01 1 234 29 29 VAL N N 125.447 0.01 1 235 30 30 ILE H H 9.279 0.005 1 236 30 30 ILE HA H 4.255 0.005 1 237 30 30 ILE HB H 1.737 0.005 1 238 30 30 ILE HG12 H 1.156 0.005 1 239 30 30 ILE HG13 H 1.223 0.005 1 240 30 30 ILE HG2 H 0.844 0.005 1 241 30 30 ILE HD1 H 0.714 0.005 1 242 30 30 ILE CA C 59.281 0.01 1 243 30 30 ILE CB C 36.884 0.01 1 244 30 30 ILE CG1 C 25.246 0.01 2 245 30 30 ILE CG2 C 16.063 0.01 1 246 30 30 ILE CD1 C 11.042 0.01 1 247 30 30 ILE N N 127.038 0.01 1 248 31 31 GLU H H 7.970 0.005 1 249 31 31 GLU HA H 4.333 0.005 1 250 31 31 GLU HB2 H 1.923 0.005 2 251 31 31 GLU HB3 H 2.001 0.005 2 252 31 31 GLU HG2 H 2.242 0.005 2 253 31 31 GLU HG3 H 2.157 0.005 2 254 31 31 GLU CA C 54.240 0.01 1 255 31 31 GLU CB C 32.373 0.01 1 256 31 31 GLU CG C 36.269 0.01 1 257 31 31 GLU N N 118.678 0.01 1 258 32 32 LYS H H 8.560 0.005 1 259 32 32 LYS HA H 4.731 0.005 1 260 32 32 LYS HB2 H 1.516 0.005 2 261 32 32 LYS HG2 H 0.678 0.005 2 262 32 32 LYS HG3 H -0.124 0.005 2 263 32 32 LYS HD2 H 1.151 0.005 2 264 32 32 LYS HD3 H 1.102 0.005 2 265 32 32 LYS HE2 H 1.498 0.005 2 266 32 32 LYS HE3 H 2.192 0.005 2 267 32 32 LYS CA C 51.722 0.01 1 268 32 32 LYS CB C 30.435 0.01 1 269 32 32 LYS CG C 21.993 0.01 1 270 32 32 LYS CD C 28.252 0.01 1 271 32 32 LYS CE C 39.783 0.01 1 272 32 32 LYS N N 124.532 0.01 1 273 33 33 PRO CA C 61.220 0.01 1 274 33 33 PRO CB C 29.750 0.01 1 275 34 34 GLU H H 8.840 0.005 1 276 34 34 GLU HA H 4.017 0.005 1 277 34 34 GLU HB2 H 1.972 0.005 2 278 34 34 GLU HG2 H 2.272 0.005 2 279 34 34 GLU CA C 56.688 0.01 1 280 34 34 GLU CB C 28.302 0.01 1 281 34 34 GLU CG C 34.732 0.01 1 282 34 34 GLU N N 124.053 0.01 1 283 35 35 ASN H H 8.447 0.005 1 284 35 35 ASN HA H 4.568 0.005 1 285 35 35 ASN HB2 H 2.798 0.005 2 286 35 35 ASN HB3 H 2.740 0.005 2 287 35 35 ASN CA C 51.927 0.01 1 288 35 35 ASN CB C 36.434 0.01 1 289 35 35 ASN N N 113.909 0.01 1 290 36 36 ASP H H 7.249 0.005 1 291 36 36 ASP HA H 5.066 0.005 1 292 36 36 ASP HB2 H 2.986 0.005 2 293 36 36 ASP HB3 H 2.323 0.005 2 294 36 36 ASP CA C 50.733 0.01 1 295 36 36 ASP CB C 40.118 0.01 1 296 36 36 ASP N N 117.730 0.01 1 297 37 37 PRO CA C 62.030 0.01 1 298 37 37 PRO CB C 30.050 0.01 1 299 38 38 GLU H H 8.525 0.005 1 300 38 38 GLU HA H 4.072 0.005 1 301 38 38 GLU HB2 H 2.007 0.005 2 302 38 38 GLU HB3 H 1.796 0.005 2 303 38 38 GLU HG2 H 2.252 0.005 2 304 38 38 GLU HG3 H 2.184 0.005 2 305 38 38 GLU CA C 54.895 0.01 1 306 38 38 GLU CB C 27.766 0.01 1 307 38 38 GLU CG C 35.197 0.01 1 308 38 38 GLU N N 115.182 0.01 1 309 39 39 TRP H H 7.946 0.005 1 310 39 39 TRP HA H 4.960 0.005 1 311 39 39 TRP HB2 H 3.033 0.005 2 312 39 39 TRP HB3 H 2.907 0.005 2 313 39 39 TRP CA C 54.538 0.01 1 314 39 39 TRP CB C 31.510 0.01 1 315 39 39 TRP N N 120.026 0.01 1 316 40 40 TRP H H 9.315 0.005 1 317 40 40 TRP HA H 5.338 0.005 1 318 40 40 TRP HB2 H 3.007 0.005 2 319 40 40 TRP HB3 H 2.801 0.005 2 320 40 40 TRP CA C 51.360 0.01 1 321 40 40 TRP CB C 30.710 0.01 1 322 40 40 TRP N N 120.150 0.01 1 323 41 41 LYS H H 9.108 0.005 1 324 41 41 LYS HA H 4.863 0.005 1 325 41 41 LYS HB2 H 1.950 0.005 2 326 41 41 LYS HB3 H 1.518 0.005 2 327 41 41 LYS HG2 H 1.119 0.005 2 328 41 41 LYS HG3 H 1.211 0.005 2 329 41 41 LYS HD2 H 1.542 0.005 2 330 41 41 LYS HD3 H 1.583 0.005 2 331 41 41 LYS HE2 H 2.785 0.005 2 332 41 41 LYS HE3 H 2.731 0.005 2 333 41 41 LYS CA C 54.830 0.01 1 334 41 41 LYS CB C 32.325 0.01 1 335 41 41 LYS CG C 24.160 0.01 1 336 41 41 LYS CD C 27.706 0.01 1 337 41 41 LYS CE C 39.462 0.01 1 338 41 41 LYS N N 124.174 0.01 1 339 42 42 CYS H H 9.258 0.005 1 340 42 42 CYS HA H 5.564 0.005 1 341 42 42 CYS HB2 H 2.624 0.005 2 342 42 42 CYS CA C 56.056 0.01 1 343 42 42 CYS CB C 33.267 0.01 1 344 42 42 CYS N N 124.791 0.01 1 345 43 43 LYS H H 9.034 0.005 1 346 43 43 LYS HA H 5.474 0.005 1 347 43 43 LYS HB2 H 1.704 0.005 2 348 43 43 LYS CA C 61.680 0.01 1 349 43 43 LYS CB C 34.520 0.01 1 350 43 43 LYS N N 120.086 0.01 1 351 44 44 ASN H H 8.898 0.005 1 352 44 44 ASN HA H 4.860 0.005 1 353 44 44 ASN HB2 H 3.922 0.005 2 354 44 44 ASN HB3 H 2.900 0.005 2 355 44 44 ASN CA C 49.600 0.01 1 356 44 44 ASN CB C 37.613 0.01 1 357 44 44 ASN N N 125.865 0.01 1 358 45 45 ALA H H 9.194 0.005 1 359 45 45 ALA HA H 4.179 0.005 1 360 45 45 ALA HB H 1.524 0.005 1 361 45 45 ALA CA C 53.017 0.01 1 362 45 45 ALA CB C 17.130 0.01 1 363 45 45 ALA N N 120.406 0.01 1 364 46 46 ARG H H 7.371 0.005 1 365 46 46 ARG HA H 4.405 0.005 1 366 46 46 ARG HB2 H 2.055 0.005 2 367 46 46 ARG HB3 H 1.779 0.005 2 368 46 46 ARG HG2 H 1.642 0.005 2 369 46 46 ARG HD2 H 3.235 0.005 2 370 46 46 ARG HD3 H 3.159 0.005 2 371 46 46 ARG CA C 53.660 0.01 1 372 46 46 ARG CB C 28.822 0.01 1 373 46 46 ARG CG C 25.991 0.01 1 374 46 46 ARG CD C 41.605 0.01 1 375 46 46 ARG N N 114.646 0.01 1 376 47 47 GLY H H 8.154 0.005 1 377 47 47 GLY HA2 H 4.215 0.005 2 378 47 47 GLY HA3 H 3.438 0.005 2 379 47 47 GLY CA C 43.800 0.01 1 380 47 47 GLY N N 107.990 0.01 1 381 48 48 GLN H H 8.200 0.005 1 382 48 48 GLN HA H 4.259 0.005 1 383 48 48 GLN HB2 H 1.922 0.005 2 384 48 48 GLN HB3 H 2.009 0.005 2 385 48 48 GLN HG2 H 2.225 0.005 2 386 48 48 GLN HG3 H 2.308 0.005 2 387 48 48 GLN CA C 53.748 0.01 1 388 48 48 GLN CB C 27.924 0.01 1 389 48 48 GLN CG C 32.671 0.01 1 390 48 48 GLN N N 121.087 0.01 1 391 49 49 VAL H H 8.330 0.005 1 392 49 49 VAL HA H 5.402 0.005 1 393 49 49 VAL HB H 1.819 0.005 1 394 49 49 VAL HG1 H 0.841 0.005 2 395 49 49 VAL HG2 H 0.800 0.005 2 396 49 49 VAL CA C 58.094 0.01 1 397 49 49 VAL CB C 32.661 0.01 1 398 49 49 VAL CG1 C 19.715 0.01 1 399 49 49 VAL CG2 C 19.715 0.01 1 400 49 49 VAL N N 121.195 0.01 1 401 50 50 GLY H H 8.871 0.005 1 402 50 50 GLY HA2 H 3.852 0.005 2 403 50 50 GLY HA3 H 4.285 0.005 2 404 50 50 GLY CA C 43.475 0.01 1 405 50 50 GLY N N 112.477 0.01 1 406 51 51 LEU H H 9.019 0.005 1 407 51 51 LEU HA H 5.180 0.005 1 408 51 51 LEU HB2 H 1.527 0.005 2 409 51 51 LEU HB3 H 1.620 0.005 2 410 51 51 LEU HG H 1.625 0.005 1 411 51 51 LEU HD1 H 0.703 0.005 2 412 51 51 LEU HD2 H 0.450 0.005 2 413 51 51 LEU CA C 53.339 0.01 1 414 51 51 LEU CB C 42.493 0.01 1 415 51 51 LEU CG C 25.401 0.01 1 416 51 51 LEU CD1 C 20.530 0.01 1 417 51 51 LEU CD2 C 23.508 0.01 1 418 51 51 LEU N N 119.039 0.01 1 419 52 52 VAL H H 9.381 0.005 1 420 52 52 VAL HA H 4.840 0.005 1 421 52 52 VAL HB H 1.972 0.005 1 422 52 52 VAL HG1 H 0.890 0.005 2 423 52 52 VAL HG2 H 0.667 0.005 2 424 52 52 VAL CA C 56.566 0.01 1 425 52 52 VAL CB C 35.295 0.01 1 426 52 52 VAL CG1 C 21.091 0.01 1 427 52 52 VAL CG2 C 19.321 0.01 1 428 52 52 VAL N N 119.429 0.01 1 429 53 53 PRO CA C 59.460 0.01 1 430 53 53 PRO CB C 27.200 0.01 1 431 54 54 LYS H H 7.820 0.005 1 432 54 54 LYS HA H 2.963 0.005 1 433 54 54 LYS HB2 H 1.230 0.005 2 434 54 54 LYS HG2 H 0.397 0.005 2 435 54 54 LYS HG3 H 0.256 0.005 2 436 54 54 LYS HD2 H 0.349 0.005 2 437 54 54 LYS HD3 H 0.520 0.005 2 438 54 54 LYS HE2 H 2.530 0.005 2 439 54 54 LYS HE3 H 2.626 0.005 2 440 54 54 LYS CA C 57.080 0.01 1 441 54 54 LYS CB C 27.654 0.01 1 442 54 54 LYS CG C 29.037 0.01 1 443 54 54 LYS CD C 21.979 0.01 1 444 54 54 LYS CE C 40.187 0.01 1 445 54 54 LYS N N 125.969 0.01 1 446 55 55 ASN H H 8.251 0.005 1 447 55 55 ASN HA H 4.568 0.005 1 448 55 55 ASN HB2 H 2.737 0.005 2 449 55 55 ASN HB3 H 2.797 0.005 2 450 55 55 ASN CA C 51.927 0.01 1 451 55 55 ASN CB C 35.133 0.01 1 452 55 55 ASN N N 113.313 0.01 1 453 56 56 TYR H H 8.010 0.005 1 454 56 56 TYR HA H 4.700 0.005 1 455 56 56 TYR HB2 H 3.546 0.005 2 456 56 56 TYR HB3 H 3.266 0.005 2 457 56 56 TYR CA C 56.383 0.01 1 458 56 56 TYR CB C 36.901 0.01 1 459 56 56 TYR N N 118.833 0.01 1 460 57 57 VAL H H 7.237 0.005 1 461 57 57 VAL HA H 5.291 0.005 1 462 57 57 VAL HB H 1.776 0.005 1 463 57 57 VAL HG1 H 0.565 0.005 2 464 57 57 VAL HG2 H 0.368 0.005 2 465 57 57 VAL CA C 56.484 0.01 1 466 57 57 VAL CB C 34.313 0.01 1 467 57 57 VAL CG1 C 16.814 0.01 1 468 57 57 VAL CG2 C 20.046 0.01 1 469 57 57 VAL N N 109.790 0.01 1 470 58 58 VAL H H 8.646 0.005 1 471 58 58 VAL HA H 4.592 0.005 1 472 58 58 VAL HB H 1.898 0.005 1 473 58 58 VAL HG1 H 0.899 0.005 2 474 58 58 VAL HG2 H 0.854 0.005 2 475 58 58 VAL CA C 57.120 0.01 1 476 58 58 VAL CB C 33.738 0.01 1 477 58 58 VAL CG1 C 19.303 0.01 1 478 58 58 VAL CG2 C 18.632 0.01 1 479 58 58 VAL N N 116.900 0.01 1 480 59 59 VAL H H 8.538 0.005 1 481 59 59 VAL HA H 4.074 0.005 1 482 59 59 VAL HB H 1.997 0.005 1 483 59 59 VAL HG1 H 1.034 0.005 2 484 59 59 VAL HG2 H 0.898 0.005 2 485 59 59 VAL CA C 61.787 0.01 1 486 59 59 VAL CB C 30.646 0.01 1 487 59 59 VAL CG1 C 20.240 0.01 1 488 59 59 VAL CG2 C 20.025 0.01 1 489 59 59 VAL N N 125.447 0.01 1 490 60 60 LEU H H 8.969 0.005 1 491 60 60 LEU HA H 4.396 0.005 1 492 60 60 LEU HB2 H 1.514 0.005 2 493 60 60 LEU HG H 1.509 0.005 1 494 60 60 LEU HD1 H 0.778 0.005 2 495 60 60 LEU HD2 H 0.722 0.005 2 496 60 60 LEU CA C 53.871 0.01 1 497 60 60 LEU CB C 41.023 0.01 1 498 60 60 LEU CG C 25.460 0.01 1 499 60 60 LEU CD1 C 23.899 0.01 1 500 60 60 LEU CD2 C 21.022 0.01 1 501 60 60 LEU N N 128.966 0.01 1 502 61 61 SER H H 8.009 0.005 1 503 61 61 SER HA H 4.184 0.005 1 504 61 61 SER HB2 H 3.862 0.005 2 505 61 61 SER HB3 H 3.800 0.005 2 506 61 61 SER CA C 58.088 0.01 1 507 61 61 SER CB C 62.919 0.01 1 508 61 61 SER N N 119.812 0.01 1 stop_ save_ save_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 800.154 _T1_coherence_type NzHz _T1_value_units ms _Mol_system_component_name 'NCK2 3rd SH3' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 GLY H 322.838621 . 2 2 SER H 431.056117 . 3 3 HIS H 426.255842 . 4 4 VAL H 443.486992 . 5 5 VAL H 435.611405 . 6 6 GLN H 422.692423 . 7 7 THR H 496.005452 . 8 9 TYR H 470.383631 . 9 10 PRO H 448.783579 . 10 11 PHE H 442.015701 . 11 12 SER H 348.979 . 12 13 SER H 466.001219 . 13 14 VAL H 392.523318 . 14 15 THR H 443.793993 . 15 16 GLU H 454.173139 . 16 17 GLU H 410.684183 . 17 18 GLU H 472.737682 . 18 20 ASN H 466.366514 . 19 21 PHE H 452.41046 . 20 22 GLU H 440.458729 . 21 23 LYS H 475.672969 . 22 24 GLY H 427.822031 . 23 25 GLU H 443.036009 . 24 26 THR H 484.398295 . 25 27 MET H 380.58314 . 26 28 GLU H 472.18873 . 27 29 VAL H 475.792231 . 28 30 ILE H 405.455829 . 29 32 LYS H 474.921661 . 30 33 PRO H 461.433392 . 31 34 GLU H 427.658681 . 32 36 ASP H 464.553708 . 33 37 PRO H 449.961956 . 34 38 GLU H 465.841396 . 35 39 TRP H 466.649619 . 36 40 TRP H 464.640234 . 37 41 LYS H 453.939127 . 38 42 CYS H 450.062506 . 39 43 LYS H 394.151378 . 40 44 ASN H 471.694178 . 41 45 ALA H 447.259282 . 42 46 ARG H 469.960917 . 43 47 GLY H 308.219395 . 44 48 GLN H 433.273828 . 45 49 VAL H 454.113939 . 46 50 GLY H 466.390937 . 47 52 VAL H 428.930903 . 48 53 PRO H 432.737583 . 49 54 LYS H 437.089491 . 50 55 ASN H 397.629435 . 51 56 TYR H 446.694962 . 52 57 VAL H 461.838765 . 53 58 VAL H 441.805229 . 54 59 VAL H 318.821132 . stop_ save_ save_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 800.154 _T2_coherence_type NzHz _T2_value_units ms _Mol_system_component_name 'NCK2 3rd SH3' _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 1 GLY H 70.97935 . . . 2 2 SER H 64.612597 . . . 3 3 HIS H 58.903746 . . . 4 4 VAL H 62.073903 . . . 5 5 VAL H 61.350218 . . . 6 6 GLN H 61.36825 . . . 7 7 THR H 60.970097 . . . 8 9 TYR H 58.242924 . . . 9 10 PRO H 60.086626 . . . 10 11 PHE H 62.547301 . . . 11 12 SER H 67.491121 . . . 12 13 SER H 41.976961 . . . 13 14 VAL H 46.166291 . . . 14 15 THR H 61.184748 . . . 15 16 GLU H 55.23508 . . . 16 17 GLU H 75.925159 . . . 17 18 GLU H 67.974791 . . . 18 20 ASN H 59.205471 . . . 19 21 PHE H 61.506766 . . . 20 22 GLU H 61.667443 . . . 21 23 LYS H 54.441276 . . . 22 24 GLY H 56.933856 . . . 23 25 GLU H 59.654949 . . . 24 26 THR H 63.341727 . . . 25 27 MET H 50.309675 . . . 26 28 GLU H 57.686435 . . . 27 29 VAL H 51.463253 . . . 28 30 ILE H 66.506194 . . . 29 32 LYS H 58.917685 . . . 30 33 PRO H 54.809594 . . . 31 34 GLU H 50.200625 . . . 32 36 ASP H 63.771244 . . . 33 37 PRO H 88.323449 . . . 34 38 GLU H 59.10526 . . . 35 39 TRP H 61.564836 . . . 36 40 TRP H 54.498173 . . . 37 41 LYS H 59.665579 . . . 38 42 CYS H 59.866319 . . . 39 43 LYS H 56.692963 . . . 40 44 ASN H 65.279683 . . . 41 45 ALA H 77.602635 . . . 42 46 ARG H 69.67185 . . . 43 47 GLY H 115.789823 . . . 44 48 GLN H 61.197133 . . . 45 49 VAL H 54.292422 . . . 46 50 GLY H 56.589351 . . . 47 52 VAL H 57.583902 . . . 48 53 PRO H 57.022756 . . . 49 54 LYS H 54.666938 . . . 50 55 ASN H 65.135371 . . . 51 56 TYR H 60.138732 . . . 52 57 VAL H 70.197712 . . . 53 58 VAL H 73.075929 . . . 54 59 VAL H 156.605697 . . . stop_ save_