data_16641 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RDC refined solution structure of the first SH3 domain of CD2AP ; _BMRB_accession_number 16641 _BMRB_flat_file_name bmr16641.str _Entry_type original _Submission_date 2009-12-21 _Accession_date 2009-12-21 _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 'Ortega Roldan' Jose-Luis A.J. . 2 Azuaga Ana I. . 3 'van Nuland' Nico A.J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 120 "13C chemical shifts" 114 "15N chemical shifts" 60 "residual dipolar couplings" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-07-01 update BMRB 'update entry citation' 2011-05-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure, dynamics and thermodynamics of the three SH3 domains of CD2AP.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21519904 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Roldan 'Jose L Ortega' . . 2 Blackledge Martin . . 3 'van Nuland' Nico A.J. . 4 Azuaga Ana I. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 50 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 103 _Page_last 117 _Year 2011 _Details . loop_ _Keyword CD2AP 'SH3 domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CD2AP SH3-A monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CD2AP SH3-A monomer' $SH3-A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SH3-A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SH3-A _Molecular_mass 6755.5 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; VDYIVEYDYDAVHDDELTIR VGEIIRNVKKLQEEGWLEGE LNGRRGMFPDNFVKEIKRET E ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 VAL 2 3 ASP 3 4 TYR 4 5 ILE 5 6 VAL 6 7 GLU 7 8 TYR 8 9 ASP 9 10 TYR 10 11 ASP 11 12 ALA 12 13 VAL 13 14 HIS 14 15 ASP 15 16 ASP 16 17 GLU 17 18 LEU 18 19 THR 19 20 ILE 20 21 ARG 21 22 VAL 22 23 GLY 23 24 GLU 24 25 ILE 25 26 ILE 26 27 ARG 27 28 ASN 28 29 VAL 29 30 LYS 30 31 LYS 31 32 LEU 32 33 GLN 33 34 GLU 34 35 GLU 35 36 GLY 36 37 TRP 37 38 LEU 38 39 GLU 39 40 GLY 40 41 GLU 41 42 LEU 42 43 ASN 43 44 GLY 44 45 ARG 45 46 ARG 46 47 GLY 47 48 MET 48 49 PHE 49 50 PRO 50 51 ASP 51 52 ASN 52 53 PHE 53 54 VAL 54 55 LYS 55 56 GLU 56 57 ILE 57 58 LYS 58 59 ARG 59 60 GLU 60 61 THR 61 62 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 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 BMRB 19447 SH3A 100.00 61 100.00 100.00 2.28e-34 PDB 2J6F "N-Terminal Sh3 Domain Of Cms (Cd2ap Human Homolog) Bound To Cbl-B Peptide" 100.00 62 100.00 100.00 2.07e-34 PDB 2J6K "N-Terminal Sh3 Domain Of Cms (Cd2ap Human Homolog)" 100.00 62 100.00 100.00 2.07e-34 PDB 2J6O "Atypical Polyproline Recognition By The Cms N-Terminal Sh3 Domain. Cms:cd2 Heterotrimer" 100.00 62 100.00 100.00 2.07e-34 PDB 2J7I "Atypical Polyproline Recognition By The Cms N-Terminal Sh3 Domain. Cms:cd2 Heterodimer" 100.00 62 100.00 100.00 2.07e-34 PDB 2KRM "Rdc Refined Solution Structure Of The First Sh3 Domain Of Cd2ap" 93.44 57 100.00 100.00 1.58e-31 PDB 2MCN "Distinct Ubiquitin Binding Modes Exhibited By Sh3 Domains: Molecular Determinants And Functional Implications" 93.44 57 100.00 100.00 1.58e-31 PDB 4WCI "Crystal Structure Of The 1st Sh3 Domain From Human Cd2ap (cms) In Complex With A Proline-rich Peptide (aa 378-393) From Human R" 96.72 65 100.00 100.00 6.76e-33 GB ELW65647 "CD2-associated protein [Tupaia chinensis]" 91.80 268 98.21 98.21 9.87e-29 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SH3-A Mouse 10090 Eukaryota Metazoa Mus musculus 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 $SH3-A 'recombinant technology' . Escherichia coli . pETM-11 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 $SH3-A 1 mM '[U-98% 13C; U-98% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Partially aligned in a mixture of 5% Penta-ethyleneglycol monododecyl ether and hexanol. NaPi 50mM. DTT 1mM. pH 6.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SH3-A 1 mM '[U-98% 15N]' 'PEME:hexanol mixture' 5 % 'natural abundance' NaPi 50 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SCULPTOR _Saveframe_category software _Name SCULPTOR _Version 'SCULPTOR-CNS 1.2' loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 'Hus, Marion and Blackledge' . . stop_ loop_ _Task refinement stop_ _Details 'RDC refinement using SCULPTOR' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_IPAP_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC IPAP' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'CD2AP SH3-A monomer' _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 1 VAL H H 8.7700 0.015 1 2 2 1 VAL HA H 4.3390 0.015 1 3 2 1 VAL CA C 62.2300 0.05 1 4 2 1 VAL CB C 32.9500 0.05 1 5 2 1 VAL N N 120.1300 0.05 1 6 3 2 ASP H H 9.2100 0.015 1 7 3 2 ASP HA H 4.7900 0.015 1 8 3 2 ASP CA C 52.9900 0.05 1 9 3 2 ASP CB C 43.5100 0.05 1 10 3 2 ASP N N 128.7100 0.05 1 11 4 3 TYR H H 9.3500 0.015 1 12 4 3 TYR HA H 4.2210 0.015 1 13 4 3 TYR CA C 56.3700 0.05 1 14 4 3 TYR CB C 43.0500 0.05 1 15 4 3 TYR N N 120.2700 0.05 1 16 5 4 ILE H H 9.4300 0.015 1 17 5 4 ILE HA H 4.2840 0.015 1 18 5 4 ILE CA C 58.0000 0.05 1 19 5 4 ILE CB C 41.9100 0.05 1 20 5 4 ILE N N 119.4300 0.05 1 21 6 5 VAL H H 8.5300 0.015 1 22 6 5 VAL HA H 4.0480 0.015 1 23 6 5 VAL CA C 63.7200 0.05 1 24 6 5 VAL CB C 31.8600 0.05 1 25 6 5 VAL N N 126.1800 0.05 1 26 7 6 GLU H H 9.2200 0.015 1 27 7 6 GLU HA H 4.2810 0.015 1 28 7 6 GLU CA C 57.0700 0.05 1 29 7 6 GLU CB C 32.4400 0.05 1 30 7 6 GLU N N 129.5500 0.05 1 31 8 7 TYR H H 8.4000 0.015 1 32 8 7 TYR HA H 4.4940 0.015 1 33 8 7 TYR CA C 52.6500 0.05 1 34 8 7 TYR CB C 45.8300 0.05 1 35 8 7 TYR N N 122.8000 0.05 1 36 9 8 ASP H H 8.7900 0.015 1 37 9 8 ASP HA H 4.5800 0.015 1 38 9 8 ASP CA C 54.8300 0.05 1 39 9 8 ASP CB C 37.0300 0.05 1 40 9 8 ASP N N 117.1800 0.05 1 41 10 9 TYR H H 8.6100 0.015 1 42 10 9 TYR HA H 4.5150 0.015 1 43 10 9 TYR CA C 55.1400 0.05 1 44 10 9 TYR CB C 37.3800 0.05 1 45 10 9 TYR N N 116.1900 0.05 1 46 11 10 ASP H H 7.4100 0.015 1 47 11 10 ASP HA H 4.8040 0.015 1 48 11 10 ASP CA C 52.5400 0.05 1 49 11 10 ASP CB C 41.6900 0.05 1 50 11 10 ASP N N 127.5800 0.05 1 51 12 11 ALA H H 7.7800 0.015 1 52 12 11 ALA CA C 52.9300 0.05 1 53 12 11 ALA CB C 20.8200 0.05 1 54 12 11 ALA N N 123.2300 0.05 1 55 13 12 VAL H H 8.7700 0.015 1 56 13 12 VAL HA H 4.0130 0.015 1 57 13 12 VAL CA C 62.2300 0.05 1 58 13 12 VAL CB C 32.9500 0.05 1 59 13 12 VAL N N 120.1300 0.05 1 60 14 13 HIS H H 7.1200 0.015 1 61 14 13 HIS HA H 4.9060 0.015 1 62 14 13 HIS CA C 53.9200 0.05 1 63 14 13 HIS CB C 32.4100 0.05 1 64 14 13 HIS N N 114.5100 0.05 1 65 15 14 ASP H H 8.8100 0.015 1 66 15 14 ASP HA H 4.4290 0.015 1 67 15 14 ASP CA C 57.0000 0.05 1 68 15 14 ASP CB C 40.6400 0.05 1 69 15 14 ASP N N 120.4100 0.05 1 70 16 15 ASP H H 8.3900 0.015 1 71 16 15 ASP HA H 4.6890 0.015 1 72 16 15 ASP CA C 53.4600 0.05 1 73 16 15 ASP CB C 39.3400 0.05 1 74 16 15 ASP N N 115.2100 0.05 1 75 17 16 GLU H H 7.7000 0.015 1 76 17 16 GLU HA H 4.2330 0.015 1 77 17 16 GLU CA C 54.7000 0.05 1 78 17 16 GLU CB C 32.8600 0.05 1 79 17 16 GLU N N 119.0100 0.05 1 80 18 17 LEU H H 8.8500 0.015 1 81 18 17 LEU HA H 4.5850 0.015 1 82 18 17 LEU CA C 53.7300 0.05 1 83 18 17 LEU CB C 45.2000 0.05 1 84 18 17 LEU N N 120.5500 0.05 1 85 19 18 THR H H 7.5000 0.015 1 86 19 18 THR CA C 62.8500 0.05 1 87 19 18 THR CB C 70.0900 0.05 1 88 19 18 THR N N 117.6000 0.05 1 89 20 19 ILE H H 9.2400 0.015 1 90 20 19 ILE CA C 59.8100 0.05 1 91 20 19 ILE CB C 40.6300 0.05 1 92 20 19 ILE N N 121.5400 0.05 1 93 21 20 ARG H H 8.8900 0.015 1 94 21 20 ARG HA H 4.3960 0.015 1 95 21 20 ARG CA C 52.0800 0.05 1 96 21 20 ARG CB C 33.3200 0.05 1 97 21 20 ARG N N 124.9100 0.05 1 98 22 21 VAL H H 8.0100 0.015 1 99 22 21 VAL HA H 4.7830 0.015 1 100 22 21 VAL CA C 65.2700 0.05 1 101 22 21 VAL CB C 32.0600 0.05 1 102 22 21 VAL N N 118.3000 0.05 1 103 23 22 GLY H H 8.7100 0.015 1 104 23 22 GLY HA2 H 4.3570 0.015 2 105 23 22 GLY HA3 H 3.4670 0.015 2 106 23 22 GLY CA C 44.7100 0.05 1 107 23 22 GLY N N 114.6500 0.05 1 108 24 23 GLU H H 8.1100 0.015 1 109 24 23 GLU HA H 4.1440 0.015 1 110 24 23 GLU CA C 57.6000 0.05 1 111 24 23 GLU CB C 30.2000 0.05 1 112 24 23 GLU N N 119.9900 0.05 1 113 25 24 ILE H H 8.0000 0.015 1 114 25 24 ILE HA H 4.7960 0.015 1 115 25 24 ILE CA C 59.5900 0.05 1 116 25 24 ILE CB C 39.1500 0.05 1 117 25 24 ILE N N 119.4300 0.05 1 118 26 25 ILE H H 9.3500 0.015 1 119 26 25 ILE HA H 4.2150 0.015 1 120 26 25 ILE CA C 59.6900 0.05 1 121 26 25 ILE CB C 38.7800 0.05 1 122 26 25 ILE N N 128.2900 0.05 1 123 27 26 ARG H H 8.7100 0.015 1 124 27 26 ARG HA H 4.2570 0.015 1 125 27 26 ARG CA C 54.5300 0.05 1 126 27 26 ARG CB C 33.4300 0.05 1 127 27 26 ARG N N 123.7900 0.05 1 128 28 27 ASN H H 8.6300 0.015 1 129 28 27 ASN HA H 4.4740 0.015 1 130 28 27 ASN CA C 54.2400 0.05 1 131 28 27 ASN CB C 36.5600 0.05 1 132 28 27 ASN N N 117.4600 0.05 1 133 29 28 VAL H H 8.6300 0.015 1 134 29 28 VAL HA H 3.9580 0.015 1 135 29 28 VAL CA C 62.6300 0.05 1 136 29 28 VAL CB C 32.5800 0.05 1 137 29 28 VAL N N 120.5500 0.05 1 138 30 29 LYS H H 9.3900 0.015 1 139 30 29 LYS HA H 4.7160 0.015 1 140 30 29 LYS CA C 54.3000 0.05 1 141 30 29 LYS CB C 36.6300 0.05 1 142 30 29 LYS N N 127.4400 0.05 1 143 31 30 LYS H H 8.4700 0.015 1 144 31 30 LYS HA H 4.3370 0.015 1 145 31 30 LYS CA C 56.7700 0.05 1 146 31 30 LYS CB C 33.1100 0.05 1 147 31 30 LYS N N 121.8200 0.05 1 148 32 31 LEU H H 7.6200 0.015 1 149 32 31 LEU HA H 4.5850 0.015 1 150 32 31 LEU CA C 53.6500 0.05 1 151 32 31 LEU CB C 42.7400 0.05 1 152 32 31 LEU N N 123.7900 0.05 1 153 33 32 GLN H H 8.3900 0.015 1 154 33 32 GLN HA H 4.0320 0.015 1 155 33 32 GLN CA C 57.7400 0.05 1 156 33 32 GLN CB C 28.7400 0.05 1 157 33 32 GLN N N 118.3000 0.05 1 158 34 33 GLU H H 7.4700 0.015 1 159 34 33 GLU HA H 4.2290 0.015 1 160 34 33 GLU CA C 56.1900 0.05 1 161 34 33 GLU CB C 29.3300 0.05 1 162 34 33 GLU N N 119.0100 0.05 1 163 35 34 GLU H H 8.3900 0.015 1 164 35 34 GLU HA H 4.0870 0.015 1 165 35 34 GLU CA C 57.8200 0.05 1 166 35 34 GLU CB C 29.7000 0.05 1 167 35 34 GLU N N 125.3300 0.05 1 168 36 35 GLY H H 8.5300 0.015 1 169 36 35 GLY HA2 H 4.0920 0.015 2 170 36 35 GLY HA3 H 3.6710 0.015 2 171 36 35 GLY CA C 45.1200 0.05 1 172 36 35 GLY N N 111.4100 0.05 1 173 37 36 TRP H H 7.6100 0.015 1 174 37 36 TRP HA H 4.7300 0.015 1 175 37 36 TRP CA C 57.0000 0.05 1 176 37 36 TRP CB C 32.6100 0.05 1 177 37 36 TRP N N 119.8500 0.05 1 178 38 37 LEU H H 8.4000 0.015 1 179 38 37 LEU HA H 4.6590 0.015 1 180 38 37 LEU CA C 52.6500 0.05 1 181 38 37 LEU CB C 45.8300 0.05 1 182 38 37 LEU N N 122.8000 0.05 1 183 39 38 GLU H H 8.3900 0.015 1 184 39 38 GLU HA H 4.2110 0.015 1 185 39 38 GLU CA C 54.0200 0.05 1 186 39 38 GLU CB C 34.7800 0.05 1 187 39 38 GLU N N 117.3200 0.05 1 188 40 39 GLY H H 8.7500 0.015 1 189 40 39 GLY HA2 H 4.5120 0.015 2 190 40 39 GLY HA3 H 3.8430 0.015 2 191 40 39 GLY CA C 45.9100 0.05 1 192 40 39 GLY N N 110.5700 0.05 1 193 41 40 GLU H H 9.0200 0.015 1 194 41 40 GLU HA H 4.2890 0.015 1 195 41 40 GLU CA C 54.8800 0.05 1 196 41 40 GLU CB C 32.5900 0.05 1 197 41 40 GLU N N 118.8700 0.05 1 198 42 41 LEU H H 9.0300 0.015 1 199 42 41 LEU HA H 4.7050 0.015 1 200 42 41 LEU CA C 54.6800 0.05 1 201 42 41 LEU CB C 46.7600 0.05 1 202 42 41 LEU N N 127.4400 0.05 1 203 43 42 ASN H H 9.5900 0.015 1 204 43 42 ASN HA H 4.4170 0.015 1 205 43 42 ASN CA C 54.4400 0.05 1 206 43 42 ASN CB C 37.5100 0.05 1 207 43 42 ASN N N 126.7400 0.05 1 208 44 43 GLY H H 8.9900 0.015 1 209 44 43 GLY HA2 H 4.1750 0.015 2 210 44 43 GLY HA3 H 3.6340 0.015 2 211 44 43 GLY CA C 45.5700 0.05 1 212 44 43 GLY N N 104.1000 0.05 1 213 45 44 ARG H H 7.7400 0.015 1 214 45 44 ARG HA H 4.7150 0.015 1 215 45 44 ARG CA C 54.6000 0.05 1 216 45 44 ARG CB C 33.1100 0.05 1 217 45 44 ARG N N 120.2700 0.05 1 218 46 45 ARG H H 8.5800 0.015 1 219 46 45 ARG HA H 4.5490 0.015 1 220 46 45 ARG CA C 54.4700 0.05 1 221 46 45 ARG CB C 32.5600 0.05 1 222 46 45 ARG N N 121.9600 0.05 1 223 47 46 GLY H H 8.6800 0.015 1 224 47 46 GLY HA2 H 4.1340 0.015 2 225 47 46 GLY CA C 45.6800 0.05 1 226 47 46 GLY N N 109.7300 0.05 1 227 48 47 MET H H 8.7900 0.015 1 228 48 47 MET HA H 3.9600 0.015 1 229 48 47 MET CA C 54.8300 0.05 1 230 48 47 MET CB C 37.0300 0.05 1 231 48 47 MET N N 117.1800 0.05 1 232 49 48 PHE H H 8.6100 0.015 1 233 49 48 PHE CA C 55.1400 0.05 1 234 49 48 PHE CB C 37.3800 0.05 1 235 49 48 PHE N N 116.1900 0.05 1 236 50 49 PRO HA H 4.7780 0.015 1 237 51 50 ASP H H 7.9200 0.015 1 238 51 50 ASP HA H 4.8880 0.015 1 239 51 50 ASP CA C 55.4100 0.05 1 240 51 50 ASP CB C 40.5700 0.05 1 241 51 50 ASP N N 119.9900 0.05 1 242 52 51 ASN H H 8.2200 0.015 1 243 52 51 ASN HA H 4.7100 0.015 1 244 52 51 ASN CA C 53.7100 0.05 1 245 52 51 ASN CB C 36.5200 0.05 1 246 52 51 ASN N N 112.6800 0.05 1 247 53 52 PHE H H 7.4000 0.015 1 248 53 52 PHE HA H 4.8420 0.015 1 249 53 52 PHE CA C 58.0000 0.05 1 250 53 52 PHE CB C 39.4800 0.05 1 251 53 52 PHE N N 117.4600 0.05 1 252 54 53 VAL H H 7.3900 0.015 1 253 54 53 VAL HA H 4.4030 0.015 1 254 54 53 VAL CA C 59.2200 0.05 1 255 54 53 VAL CB C 37.1200 0.05 1 256 54 53 VAL N N 109.5900 0.05 1 257 55 54 LYS H H 9.1300 0.015 1 258 55 54 LYS HA H 4.7070 0.015 1 259 55 54 LYS CA C 54.9600 0.05 1 260 55 54 LYS CB C 36.5000 0.05 1 261 55 54 LYS N N 119.9900 0.05 1 262 56 55 GLU H H 8.6300 0.015 1 263 56 55 GLU HA H 4.7210 0.015 1 264 56 55 GLU CA C 57.0900 0.05 1 265 56 55 GLU CB C 30.5800 0.05 1 266 56 55 GLU N N 128.2900 0.05 1 267 57 56 ILE H H 8.4200 0.015 1 268 57 56 ILE HA H 3.9750 0.015 1 269 57 56 ILE CA C 61.6500 0.05 1 270 57 56 ILE CB C 37.9500 0.05 1 271 57 56 ILE N N 127.0200 0.05 1 272 58 57 LYS H H 8.3700 0.015 1 273 58 57 LYS HA H 4.3980 0.015 1 274 58 57 LYS CA C 55.6000 0.05 1 275 58 57 LYS CB C 33.2600 0.05 1 276 58 57 LYS N N 128.7100 0.05 1 277 59 58 ARG H H 8.5400 0.015 1 278 59 58 ARG HA H 4.3770 0.015 1 279 59 58 ARG CA C 55.8300 0.05 1 280 59 58 ARG CB C 31.1900 0.05 1 281 59 58 ARG N N 123.6500 0.05 1 282 60 59 GLU H H 8.6800 0.015 1 283 60 59 GLU HA H 4.3410 0.015 1 284 60 59 GLU CA C 56.9600 0.05 1 285 60 59 GLU CB C 30.2600 0.05 1 286 60 59 GLU N N 122.6600 0.05 1 287 61 60 THR H H 8.0900 0.015 1 288 61 60 THR HA H 4.3420 0.015 1 289 61 60 THR CA C 61.6100 0.05 1 290 61 60 THR N N 114.0900 0.05 1 291 62 61 GLU H H 8.0300 0.015 1 292 62 61 GLU CA C 58.1400 0.05 1 293 62 61 GLU CB C 31.0800 0.05 1 294 62 61 GLU N N 128.0100 0.05 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_2 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DHN 2 ASP H 2 ASP N 43.707 ? ? . . 1.0 DHN 3 TYR H 3 TYR N 3.677 ? ? . . 1.0 DHN 4 ILE H 4 ILE N -10.600 ? ? . . 1.0 DHN 5 VAL H 5 VAL N -22.408 ? ? . . 1.0 DHN 6 GLU H 6 GLU N -2.368 ? ? . . 1.0 DHN 7 TYR H 7 TYR N -24.576 ? ? . . 1.0 DHN 8 ASP H 8 ASP N -30.010 ? ? . . 1.0 DHN 9 TYR H 9 TYR N -23.359 ? ? . . 1.0 DHN 10 ASP H 10 ASP N -31.157 ? ? . . 1.0 DHN 11 ALA H 11 ALA N -8.433 ? ? . . 1.0 DHN 12 VAL H 12 VAL N 15.806 ? ? . . 1.0 DHN 13 HIS H 13 HIS N 36.548 ? ? . . 1.0 DHN 15 ASP H 15 ASP N -0.268 ? ? . . 1.0 DHN 16 GLU H 16 GLU N 37.227 ? ? . . 1.0 DHN 17 LEU H 17 LEU N -2.802 ? ? . . 1.0 DHN 18 THR H 18 THR N -27.812 ? ? . . 1.0 DHN 19 ILE H 19 ILE N -17.934 ? ? . . 1.0 DHN 20 ARG H 20 ARG N -23.505 ? ? . . 1.0 DHN 21 VAL H 21 VAL N 4.981 ? ? . . 1.0 DHN 22 GLY H 22 GLY N -9.965 ? ? . . 1.0 DHN 23 GLU H 23 GLU N 7.104 ? ? . . 1.0 DHN 24 ILE H 24 ILE N -16.870 ? ? . . 1.0 DHN 25 ILE H 25 ILE N -8.691 ? ? . . 1.0 DHN 26 ARG H 26 ARG N 22.548 ? ? . . 1.0 DHN 27 ASN H 27 ASN N 39.854 ? ? . . 1.0 DHN 28 VAL H 28 VAL N 31.254 ? ? . . 1.0 DHN 29 LYS H 29 LYS N 28.740 ? ? . . 1.0 DHN 30 LYS H 30 LYS N 16.553 ? ? . . 1.0 DHN 31 LEU H 31 LEU N -25.611 ? ? . . 1.0 DHN 32 GLN H 32 GLN N -0.835 ? ? . . 1.0 DHN 33 GLU H 33 GLU N -16.426 ? ? . . 1.0 DHN 34 GLU H 34 GLU N 7.622 ? ? . . 1.0 DHN 35 GLY H 35 GLY N 26.943 ? ? . . 1.0 DHN 36 TRP H 36 TRP N -5.313 ? ? . . 1.0 DHN 37 LEU H 37 LEU N -0.431 ? ? . . 1.0 DHN 38 GLU H 38 GLU N 35.668 ? ? . . 1.0 DHN 39 GLY H 39 GLY N 35.864 ? ? . . 1.0 DHN 40 GLU H 40 GLU N 40.239 ? ? . . 1.0 DHN 41 LEU H 41 LEU N 32.421 ? ? . . 1.0 DHN 42 ASN H 42 ASN N 41.055 ? ? . . 1.0 DHN 43 GLY H 43 GLY N 32.139 ? ? . . 1.0 DHN 44 ARG H 44 ARG N -8.022 ? ? . . 1.0 DHN 45 ARG H 45 ARG N 5.723 ? ? . . 1.0 DHN 46 GLY H 46 GLY N 42.700 ? ? . . 1.0 DHN 47 MET H 47 MET N 39.429 ? ? . . 1.0 DHN 48 PHE H 48 PHE N 13.911 ? ? . . 1.0 DHN 50 ASP H 50 ASP N 9.262 ? ? . . 1.0 DHN 51 ASN H 51 ASN N 35.005 ? ? . . 1.0 DHN 52 PHE H 52 PHE N -14.453 ? ? . . 1.0 DHN 53 VAL H 53 VAL N -5.839 ? ? . . 1.0 DHN 54 LYS H 54 LYS N -15.732 ? ? . . 1.0 DHN 55 GLU H 55 GLU N -20.074 ? ? . . 1.0 DHN 56 ILE H 56 ILE N -5.893 ? ? . . 1.0 DHN 57 LYS H 57 LYS N -26.714 ? ? . . 1.0 DHN 58 ARG H 58 ARG N -6.850 ? ? . . 1.0 DHN 59 GLU H 59 GLU N -7.730 ? ? . . 1.0 DHN 60 THR H 60 THR N -4.781 ? ? . . 1.0 DHN 61 GLU H 61 GLU N -1.904 ? ? . . 1.0 stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.25 _Text_data_format . _Text_data . save_