data_7210 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; plant homeodomain finger of the tumour suppressor ING4 ; _BMRB_accession_number 7210 _BMRB_flat_file_name bmr7210.str _Entry_type original _Submission_date 2006-07-04 _Accession_date 2006-07-06 _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 Palacios Alicia . . 2 Garcia Pascal . . 3 Padro Daniel . . 4 Lopez-Hernandez Eva . . 5 Blanco 'Francisco Jose' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 363 "13C chemical shifts" 256 "15N chemical shifts" 56 "coupling constants" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-01-09 original author . stop_ _Original_release_date 2007-01-09 save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and NMR characterization of the binding to methylated histone tails of the plant homeodomain finger of the tumour suppressor ING4. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17157298 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Palacios Alicia . . 2 Garcia Pascal . . 3 Padro Daniel . . 4 Lopez-Hernandez Eva . . 5 Martin I. . . 6 Blanco 'Francisco Jose' . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 580 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6903 _Page_last 6908 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Plant HomeoDomain of ING4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Plant HomeoDomain of ING4' $Plant_HomeoDomain_of_ING4 'ZINC (II) ION, 1' $ZN 'ZINC (II) ION, 2' $ZN stop_ _System_molecular_weight 7446 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function 'histone binding' 'tumour suppressor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Plant_HomeoDomain_of_ING4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ING4_PHD _Molecular_mass 7315 _Mol_thiol_state 'all other bound' loop_ _Biological_function 'histone binding' 'tumour supressor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; MDMPVDPNEPTYCLCHQVSY GEMIGCDNPDCSIEWFHFAC VGLTTKPRGKWFCPRCSQER KKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 187 MET 2 188 ASP 3 189 MET 4 190 PRO 5 191 VAL 6 192 ASP 7 193 PRO 8 194 ASN 9 195 GLU 10 196 PRO 11 197 THR 12 198 TYR 13 199 CYS 14 200 LEU 15 201 CYS 16 202 HIS 17 203 GLN 18 204 VAL 19 205 SER 20 206 TYR 21 207 GLY 22 208 GLU 23 209 MET 24 210 ILE 25 211 GLY 26 212 CYS 27 213 ASP 28 214 ASN 29 215 PRO 30 216 ASP 31 217 CYS 32 218 SER 33 219 ILE 34 220 GLU 35 221 TRP 36 222 PHE 37 223 HIS 38 224 PHE 39 225 ALA 40 226 CYS 41 227 VAL 42 228 GLY 43 229 LEU 44 230 THR 45 231 THR 46 232 LYS 47 233 PRO 48 234 ARG 49 235 GLY 50 236 LYS 51 237 TRP 52 238 PHE 53 239 CYS 54 240 PRO 55 241 ARG 56 242 CYS 57 243 SER 58 244 GLN 59 245 GLU 60 246 ARG 61 247 LYS 62 248 LYS 63 249 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 Fri Sep 9 15:34:53 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 _Organelle $Plant_HomeoDomain_of_ING4 Human 9606 Eukaryota . Homo sapiens nucleus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name _Vendor_name $Plant_HomeoDomain_of_ING4 'recombinant technology' 'E. coli' escherichia coli BL21 DE3 plasmid pET11d Novagen 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 $assembly 1.2 mM '[U-95% 13C; U-90% 15N]' 'sodium phosphate' 20 mM . NaCl 50 mM . DTT 1 mM . D2O 9 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 1.2 mM '[U-95% 13C; U-90% 15N]' 'sodium phosphate' 20 mM . NaCl 50 mM . DTT 1 mM . D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 0.9 mM '[U-90% 15N]' 'sodium phosphate' 20 mM . NaCl 50 mM . DTT 1 mM . D2O 9 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRView _Version 5.0.20 loop_ _Vendor _Address _Electronic_address 'One Moon Scientific Inc' ; One Moon Scientific, Inc. 839 Grant Ave. Westfield, NJ 07090 ; http://www.onemoonscientific.com/nmrview/ stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version 97.027.12.56 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_700MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H15N_HSQC' _Sample_label . save_ save_2D_1H13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H13C_HSQC' _Sample_label . save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label . save_ save_3D_(H)C(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CCO)NH' _Sample_label . save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label . save_ save_3D_15N_edited_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N edited TOCSY' _Sample_label . save_ save_3D_15N_edited_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N edited NOESY' _Sample_label . save_ save_3D_13C_edited_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C edited NOESY' _Sample_label . save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label . save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_2D_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_1H13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_(H)C(CCO)NH _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CCO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HNHA _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HNHB _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_15N_edited_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N edited TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_15N_edited_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_13C_edited_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 298 0.1 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $Citation_1 $Citation_1 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $Citation_1 $Citation_1 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $Citation_1 $Citation_1 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_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H15N_HSQC' '2D 1H13C_HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D (H)C(CCO)NH' '3D HNHA' '3D HNHB' '3D 15N edited TOCSY' '3D 15N edited NOESY' '3D 13C edited NOESY' '3D HCCH-TOCSY' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Plant HomeoDomain of ING4' _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 ASP HA H 4.554 0.05 1 2 2 2 ASP HB2 H 2.584 0.05 2 3 2 2 ASP HB3 H 2.666 0.05 2 4 2 2 ASP C C 175.687 0.1 1 5 2 2 ASP CA C 54.368 0.1 1 6 2 2 ASP CB C 40.938 0.1 1 7 2 2 ASP N N 121.076 0.05 1 8 3 3 MET H H 8.112 0.05 1 9 3 3 MET HA H 4.800 0.05 1 10 3 3 MET HB2 H 1.929 0.05 2 11 3 3 MET HB3 H 2.056 0.05 2 12 3 3 MET HG2 H 2.534 0.05 2 13 3 3 MET HG3 H 2.608 0.05 2 14 3 3 MET HE H 2.108 0.05 1 15 3 3 MET CA C 53.242 0.1 1 16 3 3 MET CB C 32.569 0.1 1 17 3 3 MET CG C 31.986 0.1 1 18 3 3 MET CE C 16.920 0.1 1 19 3 3 MET N N 121.452 0.05 1 20 4 4 PRO HA H 4.464 0.05 1 21 4 4 PRO HB2 H 1.891 0.05 2 22 4 4 PRO HB3 H 2.278 0.05 2 23 4 4 PRO HG2 H 2.017 0.05 1 24 4 4 PRO HG3 H 2.017 0.05 1 25 4 4 PRO HD2 H 3.667 0.05 2 26 4 4 PRO HD3 H 3.813 0.05 2 27 4 4 PRO C C 176.676 0.1 1 28 4 4 PRO CA C 62.983 0.1 1 29 4 4 PRO CB C 32.095 0.1 1 30 4 4 PRO CG C 27.387 0.1 1 31 4 4 PRO CD C 50.724 0.1 1 32 5 5 VAL H H 8.238 0.05 1 33 5 5 VAL HA H 4.059 0.05 1 34 5 5 VAL HB H 2.017 0.05 1 35 5 5 VAL HG1 H 0.915 0.05 2 36 5 5 VAL HG2 H 0.952 0.05 2 37 5 5 VAL C C 175.787 0.1 1 38 5 5 VAL CA C 62.068 0.1 1 39 5 5 VAL CB C 33.107 0.1 1 40 5 5 VAL CG1 C 21.175 0.1 2 41 5 5 VAL CG2 C 20.707 0.1 2 42 5 5 VAL N N 120.830 0.05 1 43 6 6 ASP H H 8.524 0.05 1 44 6 6 ASP HA H 4.901 0.05 1 45 6 6 ASP HB2 H 2.580 0.05 2 46 6 6 ASP HB3 H 2.857 0.05 2 47 6 6 ASP CA C 51.788 0.1 1 48 6 6 ASP CB C 41.687 0.1 1 49 6 6 ASP N N 126.146 0.05 1 50 7 7 PRO HA H 4.421 0.05 1 51 7 7 PRO HB2 H 1.979 0.05 2 52 7 7 PRO HB3 H 2.290 0.05 2 53 7 7 PRO HG2 H 1.971 0.05 2 54 7 7 PRO HG3 H 2.038 0.05 2 55 7 7 PRO HD2 H 3.894 0.05 1 56 7 7 PRO HD3 H 3.894 0.05 1 57 7 7 PRO C C 176.862 0.1 1 58 7 7 PRO CA C 63.693 0.1 1 59 7 7 PRO CB C 32.175 0.1 1 60 7 7 PRO CG C 26.962 0.1 1 61 7 7 PRO CD C 50.988 0.1 1 62 8 8 ASN H H 8.566 0.05 1 63 8 8 ASN HA H 4.701 0.05 1 64 8 8 ASN HB2 H 2.736 0.05 2 65 8 8 ASN HB3 H 2.834 0.05 2 66 8 8 ASN C C 174.929 0.1 1 67 8 8 ASN CA C 53.278 0.1 1 68 8 8 ASN CB C 39.104 0.1 1 69 8 8 ASN N N 117.470 0.05 1 70 9 9 GLU H H 7.831 0.05 1 71 9 9 GLU HA H 4.553 0.05 1 72 9 9 GLU HB2 H 1.978 0.05 2 73 9 9 GLU HB3 H 2.042 0.05 2 74 9 9 GLU HG2 H 2.342 0.05 1 75 9 9 GLU HG3 H 2.342 0.05 1 76 9 9 GLU CA C 54.509 0.1 1 77 9 9 GLU CB C 30.122 0.1 1 78 9 9 GLU CG C 35.913 0.1 1 79 9 9 GLU N N 122.665 0.05 1 80 10 10 PRO HA H 4.304 0.05 1 81 10 10 PRO HB2 H 1.580 0.05 2 82 10 10 PRO HB3 H 2.110 0.05 2 83 10 10 PRO HG2 H 1.989 0.05 2 84 10 10 PRO HG3 H 2.064 0.05 2 85 10 10 PRO HD2 H 3.701 0.05 2 86 10 10 PRO HD3 H 3.835 0.05 2 87 10 10 PRO C C 175.330 0.1 1 88 10 10 PRO CA C 63.089 0.1 1 89 10 10 PRO CB C 32.170 0.1 1 90 10 10 PRO CG C 27.551 0.1 1 91 10 10 PRO CD C 50.946 0.1 1 92 11 11 THR H H 7.527 0.05 1 93 11 11 THR HA H 4.141 0.05 1 94 11 11 THR HB H 3.688 0.05 1 95 11 11 THR HG2 H 1.022 0.05 1 96 11 11 THR C C 173.009 0.1 1 97 11 11 THR CA C 59.592 0.1 1 98 11 11 THR CB C 71.521 0.1 1 99 11 11 THR CG2 C 21.823 0.1 1 100 11 11 THR N N 109.005 0.05 1 101 12 12 TYR H H 8.294 0.05 1 102 12 12 TYR HA H 5.127 0.05 1 103 12 12 TYR HB2 H 2.028 0.05 2 104 12 12 TYR HB3 H 3.140 0.05 2 105 12 12 TYR HD1 H 7.113 0.05 1 106 12 12 TYR HD2 H 7.113 0.05 1 107 12 12 TYR HE1 H 6.812 0.05 1 108 12 12 TYR HE2 H 6.812 0.05 1 109 12 12 TYR C C 174.274 0.1 1 110 12 12 TYR CA C 57.227 0.1 1 111 12 12 TYR CB C 43.708 0.1 1 112 12 12 TYR CD1 C 133.344 0.1 1 113 12 12 TYR CE1 C 118.185 0.1 1 114 12 12 TYR N N 118.223 0.05 1 115 13 13 CYS H H 7.174 0.05 1 116 13 13 CYS HA H 3.710 0.05 1 117 13 13 CYS HB2 H 2.390 0.05 2 118 13 13 CYS HB3 H 4.686 0.05 2 119 13 13 CYS C C 175.193 0.1 1 120 13 13 CYS CA C 59.517 0.1 1 121 13 13 CYS CB C 30.312 0.1 1 122 13 13 CYS N N 115.606 0.05 1 123 14 14 LEU H H 9.905 0.05 1 124 14 14 LEU HA H 4.307 0.05 1 125 14 14 LEU HB2 H 1.880 0.05 2 126 14 14 LEU HB3 H 2.017 0.05 2 127 14 14 LEU HG H 2.205 0.05 1 128 14 14 LEU HD1 H 1.185 0.05 2 129 14 14 LEU HD2 H 1.160 0.05 2 130 14 14 LEU C C 178.044 0.1 1 131 14 14 LEU CA C 57.022 0.1 1 132 14 14 LEU CB C 42.670 0.1 1 133 14 14 LEU CG C 27.672 0.1 1 134 14 14 LEU CD1 C 24.204 0.1 2 135 14 14 LEU CD2 C 25.537 0.1 2 136 14 14 LEU N N 126.817 0.05 1 137 15 15 CYS H H 7.605 0.05 1 138 15 15 CYS HA H 4.615 0.05 1 139 15 15 CYS HB2 H 3.161 0.05 2 140 15 15 CYS HB3 H 3.322 0.05 2 141 15 15 CYS C C 176.021 0.1 1 142 15 15 CYS CA C 57.996 0.1 1 143 15 15 CYS CB C 31.017 0.1 1 144 15 15 CYS N N 114.478 0.05 1 145 16 16 HIS H H 7.670 0.05 1 146 16 16 HIS HA H 4.398 0.05 1 147 16 16 HIS HB2 H 3.281 0.05 2 148 16 16 HIS HB3 H 3.572 0.05 2 149 16 16 HIS HD2 H 7.211 0.05 1 150 16 16 HIS HE1 H 8.408 0.05 1 151 16 16 HIS C C 173.587 0.1 1 152 16 16 HIS CA C 56.636 0.1 1 153 16 16 HIS CB C 26.254 0.1 1 154 16 16 HIS CD2 C 120.303 0.1 1 155 16 16 HIS CE1 C 136.246 0.1 1 156 16 16 HIS N N 119.582 0.05 1 157 17 17 GLN H H 8.097 0.05 1 158 17 17 GLN HA H 5.075 0.05 1 159 17 17 GLN HB2 H 2.531 0.05 2 160 17 17 GLN HB3 H 2.634 0.05 2 161 17 17 GLN HG2 H 2.541 0.05 2 162 17 17 GLN HG3 H 2.641 0.05 2 163 17 17 GLN C C 176.153 0.1 1 164 17 17 GLN CA C 54.280 0.1 1 165 17 17 GLN CB C 34.329 0.1 1 166 17 17 GLN CG C 34.308 0.1 1 167 17 17 GLN N N 117.203 0.05 1 168 18 18 VAL H H 8.202 0.05 1 169 18 18 VAL HA H 4.568 0.05 1 170 18 18 VAL HB H 2.599 0.05 1 171 18 18 VAL HG1 H 1.034 0.05 2 172 18 18 VAL HG2 H 1.078 0.05 2 173 18 18 VAL C C 176.053 0.1 1 174 18 18 VAL CA C 61.649 0.1 1 175 18 18 VAL CB C 33.139 0.1 1 176 18 18 VAL CG1 C 17.897 0.1 2 177 18 18 VAL CG2 C 21.630 0.1 2 178 18 18 VAL N N 113.572 0.05 1 179 19 19 SER H H 8.876 0.05 1 180 19 19 SER HA H 4.056 0.05 1 181 19 19 SER HB2 H 3.667 0.05 1 182 19 19 SER HB3 H 3.667 0.05 1 183 19 19 SER C C 174.118 0.1 1 184 19 19 SER CA C 59.540 0.1 1 185 19 19 SER CB C 63.355 0.1 1 186 19 19 SER N N 115.319 0.05 1 187 20 20 TYR H H 7.367 0.05 1 188 20 20 TYR HA H 4.625 0.05 1 189 20 20 TYR HB2 H 2.953 0.05 2 190 20 20 TYR HB3 H 3.203 0.05 2 191 20 20 TYR HD1 H 6.924 0.05 1 192 20 20 TYR HD2 H 6.924 0.05 1 193 20 20 TYR HE1 H 6.460 0.05 1 194 20 20 TYR HE2 H 6.460 0.05 1 195 20 20 TYR C C 174.730 0.1 1 196 20 20 TYR CA C 58.130 0.1 1 197 20 20 TYR CB C 39.251 0.1 1 198 20 20 TYR CD1 C 133.926 0.1 1 199 20 20 TYR CE1 C 117.304 0.1 1 200 20 20 TYR N N 120.115 0.05 1 201 21 21 GLY H H 8.693 0.05 1 202 21 21 GLY HA2 H 3.782 0.05 2 203 21 21 GLY HA3 H 3.884 0.05 2 204 21 21 GLY C C 173.219 0.1 1 205 21 21 GLY CA C 45.738 0.1 1 206 21 21 GLY N N 109.015 0.05 1 207 22 22 GLU H H 8.261 0.05 1 208 22 22 GLU HA H 3.991 0.05 1 209 22 22 GLU HB2 H 0.429 0.05 2 210 22 22 GLU HB3 H 0.897 0.05 2 211 22 22 GLU HG2 H 1.751 0.05 2 212 22 22 GLU HG3 H 1.888 0.05 2 213 22 22 GLU C C 176.060 0.1 1 214 22 22 GLU CA C 56.649 0.1 1 215 22 22 GLU CB C 28.237 0.1 1 216 22 22 GLU CG C 36.291 0.1 1 217 22 22 GLU N N 122.277 0.05 1 218 23 23 MET H H 8.314 0.05 1 219 23 23 MET HA H 5.505 0.05 1 220 23 23 MET HB2 H 1.611 0.05 2 221 23 23 MET HB3 H 1.728 0.05 2 222 23 23 MET HG2 H 2.095 0.05 2 223 23 23 MET HG3 H 2.213 0.05 2 224 23 23 MET HE H 2.090 0.05 1 225 23 23 MET C C 175.087 0.1 1 226 23 23 MET CA C 53.053 0.1 1 227 23 23 MET CB C 34.556 0.1 1 228 23 23 MET CG C 31.646 0.1 1 229 23 23 MET CE C 16.990 0.1 1 230 23 23 MET N N 124.107 0.05 1 231 24 24 ILE H H 9.669 0.05 1 232 24 24 ILE HA H 4.775 0.05 1 233 24 24 ILE HB H 1.361 0.05 1 234 24 24 ILE HG12 H 1.254 0.05 9 235 24 24 ILE HG13 H 0.563 0.05 9 236 24 24 ILE HG2 H -0.038 0.05 1 237 24 24 ILE HD1 H 0.216 0.05 1 238 24 24 ILE C C 171.939 0.1 1 239 24 24 ILE CA C 58.352 0.1 1 240 24 24 ILE CB C 42.768 0.1 1 241 24 24 ILE CG1 C 28.808 0.1 1 242 24 24 ILE CG2 C 14.893 0.1 1 243 24 24 ILE CD1 C 15.141 0.1 1 244 24 24 ILE N N 121.957 0.05 1 245 25 25 GLY H H 8.327 0.05 1 246 25 25 GLY HA2 H 2.622 0.05 2 247 25 25 GLY HA3 H 4.790 0.05 2 248 25 25 GLY C C 172.542 0.1 1 249 25 25 GLY CA C 43.077 0.1 1 250 25 25 GLY N N 116.192 0.05 1 251 26 26 CYS H H 8.703 0.05 1 252 26 26 CYS HA H 4.548 0.05 1 253 26 26 CYS HB2 H 3.136 0.05 2 254 26 26 CYS HB3 H 3.171 0.05 2 255 26 26 CYS C C 177.007 0.1 1 256 26 26 CYS CA C 60.409 0.1 1 257 26 26 CYS CB C 32.091 0.1 1 258 26 26 CYS N N 126.343 0.05 1 259 27 27 ASP H H 8.960 0.05 1 260 27 27 ASP HA H 4.675 0.05 1 261 27 27 ASP HB2 H 1.711 0.05 2 262 27 27 ASP HB3 H 2.427 0.05 2 263 27 27 ASP C C 176.445 0.1 1 264 27 27 ASP CA C 56.805 0.1 1 265 27 27 ASP CB C 40.898 0.1 1 266 27 27 ASP N N 127.354 0.05 1 267 28 28 ASN H H 8.801 0.05 1 268 28 28 ASN HA H 5.221 0.05 1 269 28 28 ASN HB2 H 2.752 0.05 2 270 28 28 ASN HB3 H 4.112 0.05 2 271 28 28 ASN CA C 50.894 0.1 1 272 28 28 ASN CB C 38.651 0.1 1 273 28 28 ASN N N 122.941 0.05 1 274 29 29 PRO HA H 4.428 0.05 1 275 29 29 PRO HB2 H 2.118 0.05 2 276 29 29 PRO HB3 H 2.376 0.05 2 277 29 29 PRO HG2 H 2.085 0.05 1 278 29 29 PRO HG3 H 2.085 0.05 1 279 29 29 PRO HD2 H 4.189 0.05 2 280 29 29 PRO HD3 H 4.246 0.05 2 281 29 29 PRO C C 176.749 0.1 1 282 29 29 PRO CA C 64.345 0.1 1 283 29 29 PRO CB C 32.042 0.1 1 284 29 29 PRO CD C 51.550 0.1 1 285 30 30 ASP H H 7.254 0.05 1 286 30 30 ASP HA H 4.768 0.05 1 287 30 30 ASP HB2 H 2.427 0.05 2 288 30 30 ASP HB3 H 2.923 0.05 2 289 30 30 ASP C C 175.094 0.1 1 290 30 30 ASP CA C 53.094 0.1 1 291 30 30 ASP CB C 41.212 0.1 1 292 30 30 ASP N N 115.306 0.05 1 293 31 31 CYS H H 7.684 0.05 1 294 31 31 CYS HA H 3.703 0.05 1 295 31 31 CYS HB2 H 2.875 0.05 2 296 31 31 CYS HB3 H 3.453 0.05 2 297 31 31 CYS C C 176.730 0.1 1 298 31 31 CYS CA C 62.986 0.1 1 299 31 31 CYS CB C 30.691 0.1 1 300 31 31 CYS N N 125.191 0.05 1 301 32 32 SER H H 8.566 0.05 1 302 32 32 SER HA H 4.398 0.05 1 303 32 32 SER HB2 H 3.988 0.05 2 304 32 32 SER HB3 H 4.042 0.05 2 305 32 32 SER C C 174.630 0.1 1 306 32 32 SER CA C 60.500 0.1 1 307 32 32 SER CB C 63.841 0.1 1 308 32 32 SER N N 123.081 0.05 1 309 33 33 ILE H H 8.387 0.05 1 310 33 33 ILE HA H 4.152 0.05 1 311 33 33 ILE HB H 1.790 0.05 1 312 33 33 ILE HG12 H 1.074 0.05 9 313 33 33 ILE HG13 H 1.666 0.05 9 314 33 33 ILE HG2 H 0.275 0.05 1 315 33 33 ILE HD1 H 0.936 0.05 1 316 33 33 ILE C C 177.686 0.1 1 317 33 33 ILE CA C 63.278 0.1 1 318 33 33 ILE CB C 39.910 0.1 1 319 33 33 ILE CG1 C 28.338 0.1 1 320 33 33 ILE CG2 C 18.175 0.1 1 321 33 33 ILE CD1 C 13.012 0.1 1 322 33 33 ILE N N 125.733 0.05 1 323 34 34 GLU H H 9.256 0.05 1 324 34 34 GLU HA H 3.810 0.05 1 325 34 34 GLU HB2 H 1.677 0.05 2 326 34 34 GLU HB3 H 1.930 0.05 2 327 34 34 GLU HG2 H 2.056 0.05 2 328 34 34 GLU HG3 H 2.347 0.05 2 329 34 34 GLU C C 175.840 0.1 1 330 34 34 GLU CA C 62.853 0.1 1 331 34 34 GLU CB C 30.023 0.1 1 332 34 34 GLU CG C 36.534 0.1 1 333 34 34 GLU N N 119.824 0.05 1 334 35 35 TRP H H 8.056 0.05 1 335 35 35 TRP HA H 5.354 0.05 1 336 35 35 TRP HB2 H 2.500 0.05 2 337 35 35 TRP HB3 H 2.657 0.05 2 338 35 35 TRP HD1 H 6.954 0.05 1 339 35 35 TRP HE3 H 7.036 0.05 1 340 35 35 TRP HZ2 H 7.421 0.05 4 341 35 35 TRP HZ3 H 6.880 0.05 4 342 35 35 TRP HH2 H 7.159 0.05 1 343 35 35 TRP C C 174.825 0.1 1 344 35 35 TRP CA C 56.057 0.1 1 345 35 35 TRP CB C 33.379 0.1 1 346 35 35 TRP CD1 C 127.183 0.1 1 347 35 35 TRP CE3 C 119.687 0.1 1 348 35 35 TRP CZ2 C 114.772 0.1 1 349 35 35 TRP CZ3 C 121.820 0.1 1 350 35 35 TRP CH2 C 124.573 0.1 1 351 35 35 TRP N N 121.086 0.05 1 352 36 36 PHE H H 9.233 0.05 1 353 36 36 PHE HA H 4.905 0.05 1 354 36 36 PHE HB2 H 2.832 0.05 2 355 36 36 PHE HB3 H 3.247 0.05 2 356 36 36 PHE HD1 H 6.977 0.05 1 357 36 36 PHE HD2 H 6.977 0.05 1 358 36 36 PHE HE1 H 6.998 0.05 1 359 36 36 PHE HE2 H 6.998 0.05 1 360 36 36 PHE HZ H 7.144 0.05 1 361 36 36 PHE C C 176.176 0.1 1 362 36 36 PHE CA C 56.134 0.1 1 363 36 36 PHE CB C 42.730 0.1 1 364 36 36 PHE CD1 C 131.809 0.1 1 365 36 36 PHE CE1 C 130.867 0.1 1 366 36 36 PHE CZ C 129.341 0.1 1 367 36 36 PHE N N 117.454 0.05 1 368 37 37 HIS H H 9.444 0.05 1 369 37 37 HIS HA H 4.987 0.05 1 370 37 37 HIS HB2 H 3.663 0.05 2 371 37 37 HIS HB3 H 4.034 0.05 2 372 37 37 HIS HD2 H 6.868 0.05 1 373 37 37 HIS HE1 H 7.431 0.05 1 374 37 37 HIS C C 178.166 0.1 1 375 37 37 HIS CA C 57.989 0.1 1 376 37 37 HIS CB C 30.878 0.1 1 377 37 37 HIS CD2 C 118.947 0.1 1 378 37 37 HIS CE1 C 137.693 0.1 1 379 37 37 HIS N N 122.693 0.05 1 380 38 38 PHE H H 8.449 0.05 1 381 38 38 PHE HA H 3.958 0.05 1 382 38 38 PHE HB2 H 3.107 0.05 2 383 38 38 PHE HB3 H 3.362 0.05 2 384 38 38 PHE HD1 H 6.888 0.05 1 385 38 38 PHE HD2 H 6.888 0.05 1 386 38 38 PHE HE1 H 6.659 0.05 1 387 38 38 PHE HE2 H 6.659 0.05 1 388 38 38 PHE HZ H 6.916 0.05 1 389 38 38 PHE C C 178.692 0.1 1 390 38 38 PHE CA C 60.740 0.1 1 391 38 38 PHE CB C 37.739 0.1 1 392 38 38 PHE CD1 C 131.014 0.1 1 393 38 38 PHE CE1 C 129.233 0.1 1 394 38 38 PHE CZ C 128.414 0.1 1 395 38 38 PHE N N 124.251 0.05 1 396 39 39 ALA H H 9.102 0.05 1 397 39 39 ALA HA H 4.325 0.05 1 398 39 39 ALA HB H 1.620 0.05 1 399 39 39 ALA C C 181.189 0.1 1 400 39 39 ALA CA C 55.328 0.1 1 401 39 39 ALA CB C 18.294 0.1 1 402 39 39 ALA N N 116.531 0.05 1 403 40 40 CYS H H 7.386 0.05 1 404 40 40 CYS HA H 4.265 0.05 1 405 40 40 CYS HB2 H 3.279 0.05 2 406 40 40 CYS HB3 H 3.395 0.05 2 407 40 40 CYS C C 176.891 0.1 1 408 40 40 CYS CA C 62.545 0.1 1 409 40 40 CYS CB C 30.522 0.1 1 410 40 40 CYS N N 117.135 0.05 1 411 41 41 VAL H H 7.375 0.05 1 412 41 41 VAL HA H 4.739 0.05 1 413 41 41 VAL HB H 2.788 0.05 1 414 41 41 VAL HG1 H 0.838 0.05 2 415 41 41 VAL HG2 H 1.013 0.05 2 416 41 41 VAL C C 175.755 0.1 1 417 41 41 VAL CA C 60.027 0.1 1 418 41 41 VAL CB C 31.744 0.1 1 419 41 41 VAL CG1 C 17.909 0.1 2 420 41 41 VAL CG2 C 22.877 0.1 2 421 41 41 VAL N N 136.697 0.05 1 422 42 42 GLY H H 7.577 0.05 1 423 42 42 GLY HA2 H 3.888 0.05 2 424 42 42 GLY HA3 H 4.018 0.05 2 425 42 42 GLY C C 174.602 0.1 1 426 42 42 GLY CA C 46.880 0.1 1 427 42 42 GLY N N 108.932 0.05 1 428 43 43 LEU H H 7.860 0.05 1 429 43 43 LEU HA H 4.551 0.05 1 430 43 43 LEU HB2 H 0.525 0.05 2 431 43 43 LEU HB3 H 0.884 0.05 2 432 43 43 LEU HG H 1.244 0.05 1 433 43 43 LEU HD1 H -0.321 0.05 2 434 43 43 LEU HD2 H 0.632 0.05 2 435 43 43 LEU C C 177.098 0.1 1 436 43 43 LEU CA C 53.844 0.1 1 437 43 43 LEU CB C 44.020 0.1 1 438 43 43 LEU CG C 26.135 0.1 1 439 43 43 LEU CD1 C 25.677 0.1 2 440 43 43 LEU CD2 C 22.621 0.1 2 441 43 43 LEU N N 119.659 0.05 1 442 44 44 THR H H 8.811 0.05 1 443 44 44 THR HA H 4.460 0.05 1 444 44 44 THR HB H 4.293 0.05 1 445 44 44 THR HG2 H 1.205 0.05 1 446 44 44 THR C C 174.348 0.1 1 447 44 44 THR CA C 62.247 0.1 1 448 44 44 THR CB C 70.021 0.1 1 449 44 44 THR CG2 C 21.894 0.1 1 450 44 44 THR N N 110.959 0.05 1 451 45 45 THR H H 7.455 0.05 1 452 45 45 THR HA H 4.571 0.05 1 453 45 45 THR HB H 4.065 0.05 1 454 45 45 THR HG2 H 1.118 0.05 1 455 45 45 THR C C 172.827 0.1 1 456 45 45 THR CA C 60.196 0.1 1 457 45 45 THR CB C 71.019 0.1 1 458 45 45 THR CG2 C 20.843 0.1 1 459 45 45 THR N N 114.997 0.05 1 460 46 46 LYS H H 8.685 0.05 1 461 46 46 LYS HA H 4.011 0.05 1 462 46 46 LYS HB2 H 1.940 0.05 1 463 46 46 LYS HB3 H 1.940 0.05 1 464 46 46 LYS HG2 H 1.452 0.05 2 465 46 46 LYS HG3 H 1.641 0.05 2 466 46 46 LYS HD2 H 1.791 0.05 1 467 46 46 LYS HD3 H 1.791 0.05 1 468 46 46 LYS HE2 H 3.123 0.05 1 469 46 46 LYS HE3 H 3.123 0.05 1 470 46 46 LYS CA C 55.334 0.1 1 471 46 46 LYS CB C 33.124 0.1 1 472 46 46 LYS CG C 24.810 0.1 1 473 46 46 LYS CD C 29.625 0.1 1 474 46 46 LYS N N 126.165 0.05 1 475 47 47 PRO HA H 4.410 0.05 1 476 47 47 PRO HB2 H 1.953 0.05 2 477 47 47 PRO HB3 H 2.316 0.05 2 478 47 47 PRO HG2 H 1.747 0.05 2 479 47 47 PRO HG3 H 1.822 0.05 2 480 47 47 PRO HD2 H 3.344 0.05 2 481 47 47 PRO HD3 H 3.555 0.05 2 482 47 47 PRO C C 176.246 0.1 1 483 47 47 PRO CA C 62.956 0.1 1 484 47 47 PRO CB C 32.241 0.1 1 485 47 47 PRO CG C 27.344 0.1 1 486 47 47 PRO CD C 51.000 0.1 1 487 48 48 ARG H H 8.576 0.05 1 488 48 48 ARG HA H 4.337 0.05 1 489 48 48 ARG HB2 H 1.739 0.05 2 490 48 48 ARG HB3 H 1.869 0.05 2 491 48 48 ARG HG2 H 1.661 0.05 1 492 48 48 ARG HG3 H 1.661 0.05 1 493 48 48 ARG HD2 H 3.218 0.05 1 494 48 48 ARG HD3 H 3.218 0.05 1 495 48 48 ARG C C 177.025 0.1 1 496 48 48 ARG CA C 56.310 0.1 1 497 48 48 ARG CB C 30.387 0.1 1 498 48 48 ARG CG C 27.249 0.1 1 499 48 48 ARG CD C 43.238 0.1 1 500 48 48 ARG N N 121.353 0.05 1 501 49 49 GLY H H 8.100 0.05 1 502 49 49 GLY HA2 H 3.953 0.05 2 503 49 49 GLY HA3 H 4.049 0.05 2 504 49 49 GLY C C 173.182 0.1 1 505 49 49 GLY CA C 44.332 0.1 1 506 49 49 GLY N N 110.577 0.05 1 507 50 50 LYS H H 8.203 0.05 1 508 50 50 LYS HA H 4.289 0.05 1 509 50 50 LYS HB2 H 1.706 0.05 1 510 50 50 LYS HB3 H 1.706 0.05 1 511 50 50 LYS HG2 H 1.337 0.05 2 512 50 50 LYS HG3 H 1.539 0.05 2 513 50 50 LYS HD2 H 1.654 0.05 1 514 50 50 LYS HD3 H 1.654 0.05 1 515 50 50 LYS HE2 H 3.221 0.05 1 516 50 50 LYS HE3 H 3.221 0.05 1 517 50 50 LYS C C 176.458 0.1 1 518 50 50 LYS CA C 56.304 0.1 1 519 50 50 LYS CB C 33.743 0.1 1 520 50 50 LYS CG C 25.322 0.1 1 521 50 50 LYS CD C 29.161 0.1 1 522 50 50 LYS CE C 42.479 0.1 1 523 50 50 LYS N N 120.226 0.05 1 524 51 51 TRP H H 9.630 0.05 1 525 51 51 TRP HA H 4.370 0.05 1 526 51 51 TRP HB2 H 2.705 0.05 2 527 51 51 TRP HB3 H 3.201 0.05 2 528 51 51 TRP HD1 H 7.202 0.05 1 529 51 51 TRP HE3 H 7.442 0.05 1 530 51 51 TRP HZ2 H 6.920 0.05 4 531 51 51 TRP HZ3 H 6.378 0.05 4 532 51 51 TRP HH2 H 5.846 0.05 1 533 51 51 TRP C C 172.081 0.1 1 534 51 51 TRP CA C 58.917 0.1 1 535 51 51 TRP CB C 31.272 0.1 1 536 51 51 TRP CD1 C 126.166 0.1 1 537 51 51 TRP CE3 C 123.029 0.1 1 538 51 51 TRP CZ2 C 112.821 0.1 1 539 51 51 TRP CZ3 C 120.204 0.1 1 540 51 51 TRP CH2 C 122.631 0.1 1 541 51 51 TRP N N 126.462 0.05 1 542 52 52 PHE H H 6.967 0.05 1 543 52 52 PHE HA H 5.025 0.05 1 544 52 52 PHE HB2 H 2.281 0.05 2 545 52 52 PHE HB3 H 2.427 0.05 2 546 52 52 PHE C C 173.746 0.1 1 547 52 52 PHE CA C 54.262 0.1 1 548 52 52 PHE CB C 41.732 0.1 1 549 52 52 PHE N N 123.602 0.05 1 550 53 53 CYS H H 8.739 0.05 1 551 53 53 CYS HA H 3.576 0.05 1 552 53 53 CYS HB2 H 1.915 0.05 2 553 53 53 CYS HB3 H 2.276 0.05 2 554 53 53 CYS CA C 57.613 0.1 1 555 53 53 CYS CB C 30.395 0.1 1 556 53 53 CYS N N 125.541 0.05 1 557 54 54 PRO HA H 4.132 0.05 1 558 54 54 PRO HB2 H 1.909 0.05 2 559 54 54 PRO HB3 H 2.453 0.05 2 560 54 54 PRO HG2 H 2.105 0.05 2 561 54 54 PRO HG3 H 2.173 0.05 2 562 54 54 PRO HD2 H 3.374 0.05 2 563 54 54 PRO HD3 H 3.497 0.05 2 564 54 54 PRO C C 178.930 0.1 1 565 54 54 PRO CA C 66.086 0.1 1 566 54 54 PRO CB C 32.086 0.1 1 567 54 54 PRO CD C 50.077 0.1 1 568 55 55 ARG H H 8.210 0.05 1 569 55 55 ARG HA H 4.188 0.05 1 570 55 55 ARG HB2 H 2.007 0.05 2 571 55 55 ARG HB3 H 2.065 0.05 2 572 55 55 ARG HG2 H 1.676 0.05 2 573 55 55 ARG HG3 H 1.759 0.05 2 574 55 55 ARG HD2 H 3.261 0.05 1 575 55 55 ARG HD3 H 3.261 0.05 1 576 55 55 ARG C C 178.913 0.1 1 577 55 55 ARG CA C 58.885 0.1 1 578 55 55 ARG CB C 30.476 0.1 1 579 55 55 ARG CG C 27.138 0.1 1 580 55 55 ARG CD C 43.317 0.1 1 581 55 55 ARG N N 118.255 0.05 1 582 56 56 CYS H H 8.761 0.05 1 583 56 56 CYS HA H 3.908 0.05 1 584 56 56 CYS HB2 H 2.795 0.05 2 585 56 56 CYS HB3 H 2.921 0.05 2 586 56 56 CYS C C 178.276 0.1 1 587 56 56 CYS CA C 63.918 0.1 1 588 56 56 CYS CB C 29.739 0.1 1 589 56 56 CYS N N 124.710 0.05 1 590 57 57 SER H H 8.669 0.05 1 591 57 57 SER HA H 3.834 0.05 1 592 57 57 SER HB2 H 3.640 0.05 2 593 57 57 SER HB3 H 3.779 0.05 2 594 57 57 SER C C 175.623 0.1 1 595 57 57 SER CA C 61.053 0.1 1 596 57 57 SER CB C 63.020 0.1 1 597 57 57 SER N N 114.488 0.05 1 598 58 58 GLN H H 7.458 0.05 1 599 58 58 GLN HA H 4.100 0.05 1 600 58 58 GLN HB2 H 2.094 0.05 2 601 58 58 GLN HB3 H 2.158 0.05 2 602 58 58 GLN HG2 H 2.394 0.05 2 603 58 58 GLN HG3 H 2.444 0.05 2 604 58 58 GLN C C 177.260 0.1 1 605 58 58 GLN CA C 57.443 0.1 1 606 58 58 GLN CB C 28.786 0.1 1 607 58 58 GLN CG C 33.732 0.1 1 608 58 58 GLN N N 120.051 0.05 1 609 59 59 GLU H H 7.774 0.05 1 610 59 59 GLU HA H 4.125 0.05 1 611 59 59 GLU HB2 H 1.920 0.05 2 612 59 59 GLU HB3 H 2.031 0.05 2 613 59 59 GLU HG2 H 2.209 0.05 2 614 59 59 GLU HG3 H 2.312 0.05 2 615 59 59 GLU C C 177.200 0.1 1 616 59 59 GLU CA C 57.818 0.1 1 617 59 59 GLU CB C 30.020 0.1 1 618 59 59 GLU CG C 36.256 0.1 1 619 59 59 GLU N N 119.184 0.05 1 620 60 60 ARG H H 7.723 0.05 1 621 60 60 ARG HA H 4.150 0.05 1 622 60 60 ARG HB2 H 1.570 0.05 2 623 60 60 ARG HB3 H 1.740 0.05 2 624 60 60 ARG HG2 H 1.435 0.05 1 625 60 60 ARG HG3 H 1.435 0.05 1 626 60 60 ARG HD2 H 2.621 0.05 1 627 60 60 ARG HD3 H 2.621 0.05 1 628 60 60 ARG C C 176.365 0.1 1 629 60 60 ARG CA C 56.483 0.1 1 630 60 60 ARG CB C 30.361 0.1 1 631 60 60 ARG CG C 27.085 0.1 1 632 60 60 ARG CD C 42.939 0.1 1 633 60 60 ARG N N 119.332 0.05 1 634 61 61 LYS H H 7.784 0.05 1 635 61 61 LYS HA H 4.219 0.05 1 636 61 61 LYS HB2 H 1.738 0.05 2 637 61 61 LYS HB3 H 1.819 0.05 2 638 61 61 LYS HG2 H 1.386 0.05 1 639 61 61 LYS HG3 H 1.386 0.05 1 640 61 61 LYS HD2 H 1.640 0.05 1 641 61 61 LYS HD3 H 1.640 0.05 1 642 61 61 LYS HE2 H 2.949 0.05 1 643 61 61 LYS HE3 H 2.949 0.05 1 644 61 61 LYS C C 176.390 0.1 1 645 61 61 LYS CA C 56.541 0.1 1 646 61 61 LYS CB C 32.901 0.1 1 647 61 61 LYS CG C 24.782 0.1 1 648 61 61 LYS CD C 29.133 0.1 1 649 61 61 LYS CE C 42.135 0.1 1 650 61 61 LYS N N 121.031 0.05 1 651 62 62 LYS H H 8.064 0.05 1 652 62 62 LYS HA H 4.257 0.05 1 653 62 62 LYS HB2 H 1.740 0.05 2 654 62 62 LYS HB3 H 1.837 0.05 2 655 62 62 LYS HG2 H 1.452 0.05 1 656 62 62 LYS HG3 H 1.452 0.05 1 657 62 62 LYS HD2 H 1.654 0.05 1 658 62 62 LYS HD3 H 1.654 0.05 1 659 62 62 LYS HE2 H 2.980 0.05 1 660 62 62 LYS HE3 H 2.980 0.05 1 661 62 62 LYS C C 175.586 0.1 1 662 62 62 LYS CA C 56.521 0.1 1 663 62 62 LYS CB C 32.957 0.1 1 664 62 62 LYS CG C 24.777 0.1 1 665 62 62 LYS CD C 29.161 0.1 1 666 62 62 LYS CE C 42.193 0.1 1 667 62 62 LYS N N 122.643 0.05 1 668 63 63 LYS H H 7.890 0.05 1 669 63 63 LYS HA H 4.140 0.05 1 670 63 63 LYS HB2 H 1.800 0.05 2 671 63 63 LYS HB3 H 1.696 0.05 2 672 63 63 LYS HE2 H 2.988 0.05 1 673 63 63 LYS HE3 H 2.988 0.05 1 674 63 63 LYS CB C 33.735 0.1 1 675 63 63 LYS N N 128.045 0.05 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 340 341 '530,531' stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_list_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D HNHA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'Plant HomeoDomain of ING4' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 ASP H 2 ASP HA 7.3 . . 0.2 2 3JHNHA 3 MET H 3 MET HA 7.3 . . 0.2 3 3JHNHA 6 ASP H 6 ASP HA 7.8 . . 0.2 4 3JHNHA 8 ASN H 8 ASN HA 8.4 . . 0.2 5 3JHNHA 9 GLU H 9 GLU HA 6.0 . . 0.2 6 3JHNHA 11 THR H 11 THR HA 10.3 . . 0.2 7 3JHNHA 12 TYR H 12 TYR HA 9.6 . . 0.2 8 3JHNHA 13 CYS H 13 CYS HA 6.8 . . 0.2 9 3JHNHA 14 LEU H 14 LEU HA 7.5 . . 0.2 10 3JHNHA 15 CYS H 15 CYS HA 7.5 . . 0.2 11 3JHNHA 16 HIS H 16 HIS HA 7.1 . . 0.2 12 3JHNHA 17 GLN H 17 GLN HA 9.7 . . 0.2 13 3JHNHA 18 VAL H 18 VAL HA 4.3 . . 0.2 14 3JHNHA 19 SER H 19 SER HA 5.0 . . 0.2 15 3JHNHA 20 TYR H 20 TYR HA 4.8 . . 0.2 16 3JHNHA 22 GLU H 22 GLU HA 6.9 . . 0.2 17 3JHNHA 23 MET H 23 MET HA 10.1 . . 0.2 18 3JHNHA 24 ILE H 24 ILE HA 8.9 . . 0.2 19 3JHNHA 26 CYS H 26 CYS HA 2.0 . . 0.2 20 3JHNHA 27 ASP H 27 ASP HA 6.0 . . 0.2 21 3JHNHA 28 ASN H 28 ASN HA 7.8 . . 0.2 22 3JHNHA 30 ASP H 30 ASP HA 8.8 . . 0.2 23 3JHNHA 31 CYS H 31 CYS HA 2.4 . . 0.2 24 3JHNHA 32 SER H 32 SER HA 6.0 . . 0.2 25 3JHNHA 33 ILE H 33 ILE HA 9.7 . . 0.2 26 3JHNHA 34 GLU H 34 GLU HA 6.8 . . 0.2 27 3JHNHA 35 TRP H 35 TRP HA 9.5 . . 0.2 28 3JHNHA 36 PHE H 36 PHE HA 9.0 . . 0.2 29 3JHNHA 37 HIS H 37 HIS HA 7.3 . . 0.2 30 3JHNHA 39 ALA H 39 ALA HA 3.4 . . 0.2 31 3JHNHA 40 CYS H 40 CYS HA 6.5 . . 0.2 32 3JHNHA 41 VAL H 41 VAL HA 10.7 . . 0.2 33 3JHNHA 43 LEU H 43 LEU HA 8.7 . . 0.2 34 3JHNHA 44 THR H 44 THR HA 10.2 . . 0.2 35 3JHNHA 45 THR H 45 THR HA 7.8 . . 0.2 36 3JHNHA 46 LYS H 46 LYS HA 4.2 . . 0.2 37 3JHNHA 48 ARG H 48 ARG HA 7.1 . . 0.2 38 3JHNHA 50 LYS H 50 LYS HA 5.6 . . 0.2 39 3JHNHA 51 TRP H 51 TRP HA 9.3 . . 0.2 40 3JHNHA 52 PHE H 52 PHE HA 10.0 . . 0.2 41 3JHNHA 53 CYS H 53 CYS HA 3.8 . . 0.2 42 3JHNHA 55 ARG H 55 ARG HA 7.0 . . 0.2 43 3JHNHA 56 CYS H 56 CYS HA 5.7 . . 0.2 44 3JHNHA 57 SER H 57 SER HA 4.2 . . 0.2 45 3JHNHA 59 GLU H 59 GLU HA 5.9 . . 0.2 46 3JHNHA 60 ARG H 60 ARG HA 6.9 . . 0.2 47 3JHNHA 61 LYS H 61 LYS HA 6.6 . . 0.2 48 3JHNHA 62 LYS H 62 LYS HA 6.6 . . 0.2 49 3JHNHA 63 LYS H 63 LYS HA 7.7 . . 0.2 stop_ save_