data_25865 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the rNedd4 WW2 Domain-Cx43CT Peptide Complex by NMR ; _BMRB_accession_number 25865 _BMRB_flat_file_name bmr25865.str _Entry_type original _Submission_date 2015-10-27 _Accession_date 2015-10-27 _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 Spagnol Gaelle . . 2 Kieken Fabien . . 3 Sorgen Paul L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 242 "13C chemical shifts" 119 "15N chemical shifts" 35 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-08 update BMRB 'update entry citation' 2016-02-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25864 'rNedd4 WW1' 25866 'rNedd4 WW2 Domain' 26698 'rNedd4 WW3 Domain' stop_ _Original_release_date 2016-02-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Studies of the Nedd4 WW Domains and their Selectivity for the Cx43 Carboxyl-terminus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26841867 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spagnol Gaelle . . 2 Kieken Fabien . . 3 Kopanic Jennifer L. . 4 Li Hanjun . . 5 Zach Sydney . . 6 Stauch Kelly L. . 7 Grosely Rosslyn . . 8 Sorgen Paul L. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 291 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7637 _Page_last 7650 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'rNedd4 WW2 Domain-Cx43CT Peptide Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'rNedd4 WW2 Domain' $rNedd4_WW2 'Cx43CT Peptide' $Cx43CT_peptide 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_rNedd4_WW2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rNedd4_WW2 _Molecular_mass 4436.736 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 39 _Mol_residue_sequence ; GSSSGLPPGWEEKQDDRGRS YYVDHNSKTTTWSKPTMQD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 SER 5 GLY 6 LEU 7 PRO 8 PRO 9 GLY 10 TRP 11 GLU 12 GLU 13 LYS 14 GLN 15 ASP 16 ASP 17 ARG 18 GLY 19 ARG 20 SER 21 TYR 22 TYR 23 VAL 24 ASP 25 HIS 26 ASN 27 SER 28 LYS 29 THR 30 THR 31 THR 32 TRP 33 SER 34 LYS 35 PRO 36 THR 37 MET 38 GLN 39 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Cx43CT_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cx43CT_peptide _Molecular_mass 1617.726 _Mol_thiol_state 'not present' _Details ; APL(SEP)PM(SEP)PPGYK LV ; _Residue_count 14 _Mol_residue_sequence ; APLXPMXPPGYKLV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 40 ALA 2 41 PRO 3 42 LEU 4 43 SEP 5 44 PRO 6 45 MET 7 46 SEP 8 47 PRO 9 48 PRO 10 49 GLY 11 50 TYR 12 51 LYS 13 52 LEU 14 53 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code SEP _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $rNedd4_WW2 Rat 10116 Eukaryota Metazoa Rattus norvegicus $Cx43CT_peptide Rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $rNedd4_WW2 'recombinant technology' . . . . pGEX-KT $Cx43CT_peptide 'obtained from a vendor' . . . . . 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 $rNedd4_WW2 0.6 mM '[U-98% 13C; U-98% 15N]' $Cx43CT_peptide 13 mM 'natural abundance' 'potassium phosphate' 1.8 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium chloride' 137 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Dr. Michael Nilges, Institut Pasteur' ; Unite de Bioinformatique Structurale, Institut Pasteur, 25-28 rue du Dr Roux, 75015 Paris, France ; nilges@pasteur.fr stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details 'ARIA 1.1 is using CNS 1.1' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'F. Delaglio, S. Grzesiek, G. W. Vuister, G. Zhu, J. Pfeifer and A. Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details Cryoprobe 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_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_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_1 save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 156 . mM pH 7.5 . 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 water C 13 protons ppm 46 internal indirect . . . 0.251449530 water H 1 protons ppm 4.758 internal direct . . . 1.0 water N 15 protons ppm 120 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_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 'rNedd4 WW2 Domain' _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 5 5 GLY HA2 H 3.9300 0.05 2 2 5 5 GLY HA3 H 3.9300 0.05 2 3 5 5 GLY CA C 45.2510 0.3 1 4 6 6 LEU H H 7.9830 0.05 1 5 6 6 LEU HA H 4.5630 0.05 1 6 6 6 LEU HB2 H 1.6970 0.05 2 7 6 6 LEU HB3 H 1.3350 0.05 2 8 6 6 LEU HG H 1.7160 0.05 1 9 6 6 LEU HD1 H 1.0480 0.05 2 10 6 6 LEU HD2 H 0.7400 0.05 2 11 6 6 LEU CA C 52.2840 0.3 1 12 6 6 LEU CB C 42.3980 0.3 1 13 6 6 LEU CG C 26.8000 0.3 1 14 6 6 LEU CD1 C 26.8000 0.3 1 15 6 6 LEU CD2 C 23.5000 0.3 1 16 6 6 LEU N N 121.5420 0.3 1 17 7 7 PRO HA H 4.7580 0.05 1 18 7 7 PRO HB2 H 2.5080 0.05 2 19 7 7 PRO HB3 H 1.8890 0.05 2 20 7 7 PRO HG2 H 1.6230 0.05 2 21 7 7 PRO HG3 H 1.3270 0.05 2 22 7 7 PRO HD2 H 3.3280 0.05 2 23 7 7 PRO HD3 H 2.6270 0.05 2 24 7 7 PRO CA C 61.2000 0.3 1 25 7 7 PRO CB C 29.7000 0.3 1 26 7 7 PRO CG C 27.2000 0.3 1 27 7 7 PRO CD C 50.1020 0.3 1 28 8 8 PRO HA H 4.4720 0.05 1 29 8 8 PRO HB2 H 2.4000 0.05 2 30 8 8 PRO HB3 H 1.9900 0.05 2 31 8 8 PRO HG2 H 2.1860 0.05 2 32 8 8 PRO HG3 H 2.0660 0.05 2 33 8 8 PRO HD2 H 3.8880 0.05 2 34 8 8 PRO HD3 H 3.6450 0.05 2 35 8 8 PRO CA C 64.0420 0.3 1 36 8 8 PRO CB C 31.7880 0.3 1 37 8 8 PRO CG C 28.0000 0.3 1 38 8 8 PRO CD C 50.5000 0.3 1 39 9 9 GLY H H 9.0180 0.05 1 40 9 9 GLY HA2 H 4.2630 0.05 2 41 9 9 GLY HA3 H 3.8430 0.05 2 42 9 9 GLY CA C 45.8300 0.3 1 43 9 9 GLY N N 113.8300 0.3 1 44 10 10 TRP H H 7.6940 0.05 1 45 10 10 TRP HA H 6.0000 0.05 1 46 10 10 TRP HB2 H 3.2800 0.05 2 47 10 10 TRP HB3 H 3.0510 0.05 2 48 10 10 TRP HD1 H 7.0430 0.05 1 49 10 10 TRP HE1 H 10.2920 0.05 1 50 10 10 TRP HE3 H 7.3010 0.05 1 51 10 10 TRP HZ2 H 7.3700 0.05 1 52 10 10 TRP HZ3 H 6.8400 0.05 1 53 10 10 TRP HH2 H 7.0800 0.05 1 54 10 10 TRP CA C 56.2920 0.3 1 55 10 10 TRP CB C 32.1690 0.3 1 56 10 10 TRP CD1 C 123.7500 0.3 1 57 10 10 TRP CE3 C 115.9000 0.3 1 58 10 10 TRP CZ2 C 112.0000 0.3 1 59 10 10 TRP CZ3 C 117.6000 0.3 1 60 10 10 TRP CH2 C 120.7000 0.3 1 61 10 10 TRP N N 118.9230 0.3 1 62 10 10 TRP NE1 N 131.1870 0.3 1 63 11 11 GLU H H 9.3670 0.05 1 64 11 11 GLU HA H 4.7580 0.05 1 65 11 11 GLU HB2 H 2.0300 0.05 2 66 11 11 GLU HB3 H 1.9900 0.05 2 67 11 11 GLU HG2 H 2.2170 0.05 2 68 11 11 GLU HG3 H 2.1380 0.05 2 69 11 11 GLU CA C 55.0980 0.3 1 70 11 11 GLU CB C 35.1840 0.3 1 71 11 11 GLU CG C 36.0000 0.3 1 72 11 11 GLU N N 121.4150 0.3 1 73 12 12 GLU H H 8.8730 0.05 1 74 12 12 GLU HA H 4.6650 0.05 1 75 12 12 GLU HB2 H 1.9900 0.05 2 76 12 12 GLU HB3 H 1.9900 0.05 2 77 12 12 GLU HG2 H 1.8960 0.05 2 78 12 12 GLU HG3 H 1.8960 0.05 2 79 12 12 GLU CA C 54.9450 0.3 1 80 12 12 GLU CB C 31.7950 0.3 1 81 12 12 GLU CG C 36.0000 0.3 1 82 12 12 GLU N N 126.9400 0.3 1 83 13 13 LYS H H 8.4180 0.05 1 84 13 13 LYS HA H 4.3760 0.05 1 85 13 13 LYS HB2 H 1.3300 0.05 2 86 13 13 LYS HB3 H 0.0800 0.05 2 87 13 13 LYS HG2 H 1.0480 0.05 2 88 13 13 LYS HG3 H 0.9180 0.05 2 89 13 13 LYS HD2 H 1.4800 0.05 2 90 13 13 LYS HD3 H 1.4800 0.05 2 91 13 13 LYS HE2 H 2.8700 0.05 2 92 13 13 LYS HE3 H 2.7430 0.05 2 93 13 13 LYS CA C 54.1670 0.3 1 94 13 13 LYS CB C 35.9600 0.3 1 95 13 13 LYS CG C 25.6000 0.3 1 96 13 13 LYS CD C 28.6000 0.3 1 97 13 13 LYS CE C 42.0000 0.3 1 98 13 13 LYS N N 128.5760 0.3 1 99 14 14 GLN H H 7.9010 0.05 1 100 14 14 GLN HA H 5.3660 0.05 1 101 14 14 GLN HB2 H 1.9540 0.05 2 102 14 14 GLN HB3 H 1.8090 0.05 2 103 14 14 GLN HG2 H 2.2800 0.05 2 104 14 14 GLN HG3 H 2.1500 0.05 2 105 14 14 GLN HE21 H 7.3180 0.05 2 106 14 14 GLN HE22 H 6.7810 0.05 2 107 14 14 GLN CA C 54.5600 0.3 1 108 14 14 GLN CB C 32.5400 0.3 1 109 14 14 GLN CG C 34.6000 0.3 1 110 14 14 GLN N N 116.7240 0.3 1 111 14 14 GLN NE2 N 113.3700 0.3 1 112 15 15 ASP H H 9.1270 0.05 1 113 15 15 ASP HA H 4.8550 0.05 1 114 15 15 ASP HB2 H 3.4600 0.05 2 115 15 15 ASP HB3 H 2.6970 0.05 2 116 15 15 ASP CA C 52.6000 0.3 1 117 15 15 ASP CB C 40.9030 0.3 1 118 15 15 ASP N N 124.8000 0.3 1 119 16 16 ASP H H 8.5240 0.05 1 120 16 16 ASP HA H 4.4230 0.05 1 121 16 16 ASP HB2 H 2.7590 0.05 2 122 16 16 ASP HB3 H 2.7590 0.05 2 123 16 16 ASP CA C 56.1940 0.3 1 124 16 16 ASP CB C 39.8000 0.3 1 125 16 16 ASP N N 117.8180 0.3 1 126 17 17 ARG H H 8.2290 0.05 1 127 17 17 ARG HA H 4.4900 0.05 1 128 17 17 ARG HB2 H 2.0840 0.05 2 129 17 17 ARG HB3 H 1.9200 0.05 2 130 17 17 ARG HG2 H 1.6500 0.05 2 131 17 17 ARG HG3 H 1.6500 0.05 2 132 17 17 ARG HD2 H 3.1400 0.05 2 133 17 17 ARG HD3 H 3.1470 0.05 2 134 17 17 ARG CA C 55.3000 0.3 1 135 17 17 ARG CB C 30.6000 0.3 1 136 17 17 ARG CG C 26.8000 0.3 1 137 17 17 ARG CD C 43.6000 0.3 1 138 17 17 ARG N N 119.9900 0.3 1 139 18 18 GLY H H 8.1400 0.05 1 140 18 18 GLY HA2 H 4.2100 0.05 2 141 18 18 GLY HA3 H 3.6800 0.05 2 142 18 18 GLY CA C 45.4300 0.3 1 143 18 18 GLY N N 109.9640 0.3 1 144 19 19 ARG H H 8.8250 0.05 1 145 19 19 ARG HA H 4.4570 0.05 1 146 19 19 ARG HB2 H 2.0010 0.05 2 147 19 19 ARG HB3 H 1.9610 0.05 2 148 19 19 ARG HG2 H 1.7090 0.05 2 149 19 19 ARG HG3 H 1.6340 0.05 2 150 19 19 ARG HD2 H 2.7870 0.05 2 151 19 19 ARG HD3 H 2.7870 0.05 2 152 19 19 ARG CA C 56.0630 0.3 1 153 19 19 ARG CB C 31.0270 0.3 1 154 19 19 ARG CG C 26.8500 0.3 1 155 19 19 ARG CD C 43.6000 0.3 1 156 19 19 ARG N N 124.8710 0.3 1 157 20 20 SER H H 8.8540 0.05 1 158 20 20 SER HA H 5.2450 0.05 1 159 20 20 SER HB2 H 3.8200 0.05 2 160 20 20 SER HB3 H 3.6400 0.05 2 161 20 20 SER CA C 59.8560 0.3 1 162 20 20 SER CB C 64.0410 0.3 1 163 20 20 SER N N 122.9650 0.3 1 164 21 21 TYR H H 8.8400 0.05 1 165 21 21 TYR HA H 4.6800 0.05 1 166 21 21 TYR HB2 H 2.8500 0.05 2 167 21 21 TYR HB3 H 2.2930 0.05 2 168 21 21 TYR HD1 H 6.6820 0.05 3 169 21 21 TYR HD2 H 6.6820 0.05 3 170 21 21 TYR HE1 H 6.2100 0.05 3 171 21 21 TYR HE2 H 6.2100 0.05 3 172 21 21 TYR CA C 55.6890 0.3 1 173 21 21 TYR CB C 39.7380 0.3 1 174 21 21 TYR CD1 C 130.0000 0.3 3 175 21 21 TYR CD2 C 130.2000 0.3 3 176 21 21 TYR CE1 C 113.8000 0.3 3 177 21 21 TYR CE2 C 113.8000 0.3 3 178 21 21 TYR N N 120.8340 0.3 1 179 22 22 TYR H H 9.0090 0.05 1 180 22 22 TYR HA H 5.1990 0.05 1 181 22 22 TYR HB2 H 3.1540 0.05 2 182 22 22 TYR HB3 H 3.0040 0.05 2 183 22 22 TYR HD1 H 6.8900 0.05 3 184 22 22 TYR HD2 H 6.8900 0.05 3 185 22 22 TYR HE1 H 6.8030 0.05 3 186 22 22 TYR HE2 H 6.8030 0.05 3 187 22 22 TYR CA C 57.5850 0.3 1 188 22 22 TYR CB C 40.8910 0.3 1 189 22 22 TYR CD1 C 130.0000 0.3 3 190 22 22 TYR CD2 C 130.0000 0.3 3 191 22 22 TYR CE1 C 113.8000 0.3 3 192 22 22 TYR CE2 C 113.8000 0.3 3 193 22 22 TYR N N 118.0700 0.3 1 194 23 23 VAL H H 9.2920 0.05 1 195 23 23 VAL HA H 4.2060 0.05 1 196 23 23 VAL HB H 1.7850 0.05 1 197 23 23 VAL HG1 H 0.3740 0.05 2 198 23 23 VAL HG2 H 0.6780 0.05 2 199 23 23 VAL CA C 61.0030 0.3 1 200 23 23 VAL CB C 34.1730 0.3 1 201 23 23 VAL CG1 C 20.7000 0.3 1 202 23 23 VAL CG2 C 21.1000 0.3 1 203 23 23 VAL N N 124.2500 0.3 1 204 24 24 ASP H H 8.2000 0.05 1 205 24 24 ASP HA H 3.7010 0.05 1 206 24 24 ASP HB2 H 1.9940 0.05 2 207 24 24 ASP HB3 H 0.0260 0.05 2 208 24 24 ASP CA C 51.1440 0.3 1 209 24 24 ASP CB C 39.0020 0.3 1 210 24 24 ASP N N 125.6680 0.3 1 211 25 25 HIS H H 8.7890 0.05 1 212 25 25 HIS HA H 4.2700 0.05 1 213 25 25 HIS HB2 H 3.2480 0.05 2 214 25 25 HIS HB3 H 3.0730 0.05 2 215 25 25 HIS HD2 H 6.8860 0.05 1 216 25 25 HIS HE1 H 7.7000 0.05 1 217 25 25 HIS CA C 58.7370 0.3 1 218 25 25 HIS CB C 30.2610 0.3 1 219 25 25 HIS CD2 C 115.1200 0.3 1 220 25 25 HIS CE1 C 135.0000 0.3 1 221 25 25 HIS N N 124.0470 0.3 1 222 26 26 ASN H H 8.3000 0.05 1 223 26 26 ASN HA H 4.4400 0.05 1 224 26 26 ASN HB2 H 3.1400 0.05 2 225 26 26 ASN HB3 H 2.6600 0.05 2 226 26 26 ASN HD21 H 7.8360 0.05 2 227 26 26 ASN HD22 H 7.5500 0.05 2 228 26 26 ASN CA C 55.6920 0.3 1 229 26 26 ASN CB C 38.2360 0.3 1 230 26 26 ASN N N 117.4000 0.3 1 231 26 26 ASN ND2 N 118.5780 0.3 1 232 27 27 SER H H 6.8460 0.05 1 233 27 27 SER HA H 4.2820 0.05 1 234 27 27 SER HB2 H 3.7540 0.05 2 235 27 27 SER HB3 H 3.6260 0.05 2 236 27 27 SER CA C 57.9830 0.3 1 237 27 27 SER CB C 64.0520 0.3 1 238 27 27 SER N N 111.9030 0.3 1 239 28 28 LYS H H 7.7100 0.05 1 240 28 28 LYS HA H 4.1350 0.05 1 241 28 28 LYS HB2 H 1.8700 0.05 2 242 28 28 LYS HB3 H 0.9610 0.05 2 243 28 28 LYS HG2 H 1.0200 0.05 2 244 28 28 LYS HG3 H 0.8510 0.05 2 245 28 28 LYS HD2 H 1.4500 0.05 2 246 28 28 LYS HD3 H 1.4500 0.05 2 247 28 28 LYS HE2 H 2.9400 0.05 2 248 28 28 LYS HE3 H 2.9400 0.05 2 249 28 28 LYS CA C 56.8380 0.3 1 250 28 28 LYS CB C 28.3680 0.3 1 251 28 28 LYS CG C 24.4000 0.3 1 252 28 28 LYS CD C 29.3000 0.3 1 253 28 28 LYS CE C 42.4000 0.3 1 254 28 28 LYS N N 120.4940 0.3 1 255 29 29 THR H H 7.2470 0.05 1 256 29 29 THR HA H 4.6800 0.05 1 257 29 29 THR HB H 4.0400 0.05 1 258 29 29 THR HG2 H 1.0280 0.05 1 259 29 29 THR CA C 60.4000 0.3 1 260 29 29 THR CB C 72.0000 0.3 1 261 29 29 THR CG2 C 21.5000 0.3 1 262 29 29 THR N N 110.4160 0.3 1 263 30 30 THR H H 8.1170 0.05 1 264 30 30 THR HA H 5.4570 0.05 1 265 30 30 THR HB H 4.0350 0.05 1 266 30 30 THR HG2 H 1.1400 0.05 1 267 30 30 THR CA C 59.6000 0.3 1 268 30 30 THR CB C 71.8000 0.3 1 269 30 30 THR CG2 C 22.7500 0.3 1 270 30 30 THR N N 112.2680 0.3 1 271 31 31 THR H H 9.1180 0.05 1 272 31 31 THR HA H 4.7580 0.05 1 273 31 31 THR HB H 4.4500 0.05 1 274 31 31 THR HG2 H 1.5700 0.05 1 275 31 31 THR CA C 59.4770 0.3 1 276 31 31 THR CB C 69.3750 0.3 1 277 31 31 THR CG2 C 20.3000 0.3 1 278 31 31 THR N N 115.6370 0.3 1 279 32 32 TRP H H 8.7730 0.05 1 280 32 32 TRP HA H 5.1800 0.05 1 281 32 32 TRP HB2 H 3.6830 0.05 2 282 32 32 TRP HB3 H 3.2080 0.05 2 283 32 32 TRP HD1 H 7.3540 0.05 1 284 32 32 TRP HE1 H 10.1310 0.05 1 285 32 32 TRP HE3 H 8.1910 0.05 1 286 32 32 TRP HZ2 H 7.1500 0.05 1 287 32 32 TRP HZ3 H 6.8580 0.05 1 288 32 32 TRP HH2 H 7.2660 0.05 1 289 32 32 TRP CA C 58.4000 0.3 1 290 32 32 TRP CB C 31.4040 0.3 1 291 32 32 TRP CD1 C 124.3600 0.3 1 292 32 32 TRP CE3 C 118.3000 0.3 1 293 32 32 TRP CZ2 C 110.4000 0.3 1 294 32 32 TRP CZ3 C 118.8000 0.3 1 295 32 32 TRP CH2 C 120.7000 0.3 1 296 32 32 TRP N N 126.5500 0.3 1 297 32 32 TRP NE1 N 129.6400 0.3 1 298 33 33 SER H H 8.5970 0.05 1 299 33 33 SER HA H 4.5400 0.05 1 300 33 33 SER HB2 H 3.7510 0.05 2 301 33 33 SER HB3 H 3.7350 0.05 2 302 33 33 SER CA C 58.3400 0.3 1 303 33 33 SER CB C 63.6600 0.3 1 304 33 33 SER N N 117.3950 0.3 1 305 34 34 LYS H H 8.3560 0.05 1 306 34 34 LYS HA H 2.7200 0.05 1 307 34 34 LYS HB2 H 1.3580 0.05 2 308 34 34 LYS HB3 H 1.2620 0.05 2 309 34 34 LYS HG2 H 1.0100 0.05 2 310 34 34 LYS HG3 H 0.5910 0.05 2 311 34 34 LYS HD2 H 1.5310 0.05 2 312 34 34 LYS HD3 H 1.4780 0.05 2 313 34 34 LYS HE2 H 2.8100 0.05 2 314 34 34 LYS HE3 H 2.7640 0.05 2 315 34 34 LYS CA C 54.5500 0.3 1 316 34 34 LYS CB C 32.9200 0.3 1 317 34 34 LYS CG C 24.4000 0.3 1 318 34 34 LYS CD C 29.7000 0.3 1 319 34 34 LYS CE C 42.0000 0.3 1 320 34 34 LYS N N 130.2550 0.3 1 321 35 35 PRO HA H 4.0460 0.05 1 322 35 35 PRO HB2 H 0.9570 0.05 2 323 35 35 PRO HB3 H 0.8800 0.05 2 324 35 35 PRO HG2 H 0.7320 0.05 2 325 35 35 PRO HG3 H 0.0420 0.05 2 326 35 35 PRO HD2 H 2.6640 0.05 2 327 35 35 PRO HD3 H 2.5350 0.05 2 328 35 35 PRO CA C 62.1490 0.3 1 329 35 35 PRO CB C 31.4020 0.3 1 330 35 35 PRO CG C 26.4000 0.3 1 331 35 35 PRO CD C 50.1000 0.3 1 332 36 36 THR H H 7.9200 0.05 1 333 36 36 THR HA H 4.1320 0.05 1 334 36 36 THR HB H 4.0390 0.05 1 335 36 36 THR HG2 H 1.0650 0.05 1 336 36 36 THR CA C 61.0220 0.3 1 337 36 36 THR CB C 70.1110 0.3 1 338 36 36 THR CG2 C 21.5000 0.3 1 339 36 36 THR N N 114.6350 0.3 1 340 37 37 MET H H 8.3350 0.05 1 341 37 37 MET HA H 4.3800 0.05 1 342 37 37 MET HB2 H 2.0170 0.05 2 343 37 37 MET HB3 H 1.8900 0.05 2 344 37 37 MET HG2 H 2.4500 0.05 2 345 37 37 MET HG3 H 2.4400 0.05 2 346 37 37 MET CA C 55.3040 0.3 1 347 37 37 MET CB C 32.9310 0.3 1 348 37 37 MET CG C 31.6000 0.3 1 349 37 37 MET N N 123.4710 0.3 1 350 38 38 GLN H H 8.3550 0.05 1 351 38 38 GLN HA H 4.3800 0.05 1 352 38 38 GLN HB2 H 2.0630 0.05 2 353 38 38 GLN HB3 H 1.9090 0.05 2 354 38 38 GLN HG2 H 1.9500 0.05 2 355 38 38 GLN HG3 H 1.9500 0.05 2 356 38 38 GLN CA C 55.6760 0.3 1 357 38 38 GLN CB C 29.8960 0.3 1 358 38 38 GLN N N 123.0850 0.3 1 359 39 39 ASP H H 7.9670 0.05 1 360 39 39 ASP HA H 4.3300 0.05 1 361 39 39 ASP HB2 H 2.6350 0.05 2 362 39 39 ASP HB3 H 2.5200 0.05 2 363 39 39 ASP CA C 56.0620 0.3 1 364 39 39 ASP CB C 42.0430 0.3 1 365 39 39 ASP N N 129.0120 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 'Cx43CT Peptide' _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 47 8 PRO HB2 H 2.0000 0.05 2 2 47 8 PRO HB3 H 2.2800 0.05 2 3 47 8 PRO HG2 H 1.9000 0.05 2 4 47 8 PRO HG3 H 1.7000 0.05 2 5 47 8 PRO HD2 H 3.8300 0.05 2 6 47 8 PRO HD3 H 3.5400 0.05 2 7 48 9 PRO HB2 H 2.0000 0.05 2 8 48 9 PRO HB3 H 2.2300 0.05 2 9 48 9 PRO HG2 H 1.9600 0.05 2 10 48 9 PRO HG3 H 1.9000 0.05 2 11 48 9 PRO HD2 H 3.8300 0.05 2 12 48 9 PRO HD3 H 3.5400 0.05 2 13 50 11 TYR HA H 4.3400 0.05 1 14 50 11 TYR HB2 H 2.9300 0.05 2 15 50 11 TYR HB3 H 2.8700 0.05 2 16 50 11 TYR HD1 H 7.0200 0.05 3 17 50 11 TYR HD2 H 7.0200 0.05 3 18 50 11 TYR HE1 H 6.7400 0.05 3 19 50 11 TYR HE2 H 6.7400 0.05 3 20 51 12 LYS HD2 H 1.6340 0.05 2 21 51 12 LYS HE2 H 2.9460 0.05 2 22 52 13 LEU HA H 4.3370 0.05 1 23 52 13 LEU HB2 H 1.6800 0.05 2 24 52 13 LEU HB3 H 1.6800 0.05 2 25 52 13 LEU HG H 1.6040 0.05 1 26 52 13 LEU HD1 H 0.9350 0.05 2 27 52 13 LEU HD2 H 0.8860 0.05 2 28 53 14 VAL HA H 4.0570 0.05 1 29 53 14 VAL HB H 2.0240 0.05 1 30 53 14 VAL HG1 H 0.9230 0.05 2 31 53 14 VAL HG2 H 0.9230 0.05 2 stop_ save_