data_17063 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shift Assignments of Mutated (K57D) Human Plasminogen Kringle 3 ; _BMRB_accession_number 17063 _BMRB_flat_file_name bmr17063.str _Entry_type original _Submission_date 2010-07-15 _Accession_date 2010-07-15 _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 Christen Martin T. . 2 Frank Pascal . . 3 Schaller Johann . . 4 Llinas Miguel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 415 "15N chemical shifts" 175 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-08-19 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17062 'hPgn rK3' stop_ _Original_release_date 2010-08-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Human plasminogen kringle 3: solution structure, functional insights, phylogenetic landscape .' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20617841 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Christen Martin T. . 2 Frank Pascal . . 3 Schaller Johann . . 4 Llinas Miguel . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 49 _Journal_issue 33 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7131 _Page_last 7150 _Year 2010 _Details . loop_ _Keyword 'Engineered Lysine Binding Site' 'Human Plasminogen' 'Kringle 3 Ligand Docking' 'Kringle 3 NMR' 'Kringle Domain Phylogeny' 'Ligand Binding Site' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hPgn (K57D)rK3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'hPgn (K57D)rK3' $hPgn_(K57D)rK3 stop_ _System_molecular_weight 9614.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hPgn_(K57D)rK3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Plasminogen_Kringle_3_Domain_(Mutated) _Molecular_mass 9492.3 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; TYQCLKGTGENYRGNVAVTV SGHTCQHWSAQTPHTHNRTP ENFPSKNLDENYCRNPDGDR APWCHTTNSQVRWEYCKIPS CDS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 THR 2 -2 TYR 3 -1 GLN 4 1 CYS 5 2 LEU 6 3 LYS 7 4 GLY 8 5 THR 9 6 GLY 10 7 GLU 11 8 ASN 12 9 TYR 13 10 ARG 14 11 GLY 15 12 ASN 16 13 VAL 17 14 ALA 18 15 VAL 19 16 THR 20 17 VAL 21 18 SER 22 19 GLY 23 20 HIS 24 21 THR 25 22 CYS 26 23 GLN 27 24 HIS 28 25 TRP 29 26 SER 30 27 ALA 31 28 GLN 32 29 THR 33 30 PRO 34 31 HIS 35 32 THR 36 33 HIS 37 34 ASN 38 36 ARG 39 37 THR 40 38 PRO 41 39 GLU 42 40 ASN 43 41 PHE 44 42 PRO 45 43 SER 46 44 LYS 47 45 ASN 48 46 LEU 49 47 ASP 50 48 GLU 51 49 ASN 52 50 TYR 53 51 CYS 54 52 ARG 55 53 ASN 56 54 PRO 57 55 ASP 58 56 GLY 59 57 ASP 60 59 ARG 61 60 ALA 62 61 PRO 63 62 TRP 64 63 CYS 65 64 HIS 66 65 THR 67 66 THR 68 67 ASN 69 68 SER 70 69 GLN 71 70 VAL 72 71 ARG 73 72 TRP 74 73 GLU 75 74 TYR 76 75 CYS 77 76 LYS 78 77 ILE 79 78 PRO 80 79 SER 81 80 CYS 82 81 ASP 83 82 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 17062 hPgn_rK3 100.00 83 98.80 98.80 7.19e-54 PDB 2L0S "Solution Structure Of Human Plasminogen Kringle 3" 100.00 83 98.80 98.80 7.19e-54 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hPgn_(K57D)rK3 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 _Details $hPgn_(K57D)rK3 'recombinant technology' . Escherichia coli M15 pQE-8 'Expressed in 15N-labeled M9 minimal medium' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.02% sodium azide was added to prevent microbial growth' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hPgn_(K57D)rK3 1.0 mM '[U-98% 15N]' H2O 90 % 'natural abundance' H2O 10 % 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version 98 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version 1.0 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Sequential_assignment _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH* 5.7 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_Titrations _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH* 7.0 . pH pressure 1 . atm temperature 273 . 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 dioxane H 1 'methylene protons' ppm 3.75 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 na 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_Chemical_shifts_at_pH*_5.7 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D HNHA' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Sequential_assignment _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'hPgn (K57D)rK3' _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 TYR H H 8.187 0.007 1 2 -2 2 TYR HA H 4.709 0.003 1 3 -2 2 TYR HB2 H 2.032 0.011 2 4 -2 2 TYR HB3 H 4.137 0.019 2 5 -2 2 TYR N N 121.889 0.024 1 6 -1 3 GLN H H 8.836 0.015 1 7 -1 3 GLN HA H 4.375 0.023 1 8 -1 3 GLN HB2 H 1.863 0.015 2 9 -1 3 GLN HB3 H 2.230 0.012 2 10 -1 3 GLN HE21 H 6.677 0.011 1 11 -1 3 GLN HE22 H 7.287 0.003 1 12 -1 3 GLN N N 122.311 0.045 1 13 -1 3 GLN NE2 N 112.114 0.009 1 14 1 4 CYS H H 7.951 0.010 1 15 1 4 CYS HA H 4.953 0.006 1 16 1 4 CYS HB2 H 3.047 0.016 1 17 1 4 CYS N N 116.271 0.021 1 18 2 5 LEU H H 9.294 0.004 1 19 2 5 LEU HA H 4.299 0.005 1 20 2 5 LEU HB2 H 1.042 0.000 2 21 2 5 LEU HB3 H 1.647 0.000 2 22 2 5 LEU HD1 H 0.636 0.009 1 23 2 5 LEU HG H 1.315 0.000 1 24 2 5 LEU N N 121.768 0.030 1 25 3 6 LYS H H 9.097 0.005 1 26 3 6 LYS HA H 4.588 0.005 1 27 3 6 LYS HB2 H 1.566 0.008 2 28 3 6 LYS HB3 H 1.794 0.001 2 29 3 6 LYS HG2 H 1.312 0.011 1 30 3 6 LYS N N 130.807 0.012 1 31 4 7 GLY H H 9.087 0.003 1 32 4 7 GLY HA2 H 3.790 0.010 2 33 4 7 GLY HA3 H 4.106 0.028 2 34 4 7 GLY N N 116.180 0.043 1 35 5 8 THR H H 8.778 0.005 1 36 5 8 THR HA H 4.266 0.001 1 37 5 8 THR HG2 H 1.290 0.014 1 38 5 8 THR N N 115.838 0.014 1 39 6 9 GLY H H 8.674 0.002 1 40 6 9 GLY HA2 H 3.863 0.007 2 41 6 9 GLY HA3 H 4.216 0.018 2 42 6 9 GLY N N 107.604 0.048 1 43 7 10 GLU H H 8.669 0.005 1 44 7 10 GLU HA H 4.237 0.004 1 45 7 10 GLU HB2 H 2.077 0.014 1 46 7 10 GLU HG2 H 2.398 0.000 1 47 7 10 GLU N N 123.004 0.027 1 48 8 11 ASN H H 8.259 0.012 1 49 8 11 ASN HA H 4.758 0.017 1 50 8 11 ASN HB2 H 2.906 0.019 1 51 8 11 ASN HD21 H 7.608 0.003 1 52 8 11 ASN HD22 H 6.443 0.002 1 53 8 11 ASN N N 113.404 0.027 1 54 8 11 ASN ND2 N 111.508 0.009 1 55 9 12 TYR H H 7.539 0.006 1 56 9 12 TYR HA H 4.383 0.009 1 57 9 12 TYR HB2 H 3.047 0.000 2 58 9 12 TYR HB3 H 3.325 0.000 2 59 9 12 TYR HD1 H 7.145 0.003 3 60 9 12 TYR HD2 H 7.145 0.003 3 61 9 12 TYR N N 120.064 0.041 1 62 10 13 ARG H H 8.527 0.005 1 63 10 13 ARG HA H 4.215 0.003 1 64 10 13 ARG HB2 H 1.551 0.000 2 65 10 13 ARG HB3 H 1.989 0.000 2 66 10 13 ARG HE H 7.734 0.000 1 67 10 13 ARG HG2 H 1.322 0.000 1 68 10 13 ARG N N 128.911 0.016 1 69 10 13 ARG NE N 85.312 0.000 1 70 11 14 GLY HA2 H 3.479 0.010 2 71 11 14 GLY HA3 H 4.203 0.000 2 72 12 15 ASN H H 7.913 0.008 1 73 12 15 ASN HA H 3.785 0.018 1 74 12 15 ASN HB2 H 2.299 0.011 2 75 12 15 ASN HB3 H 2.543 0.017 2 76 12 15 ASN HD21 H 7.844 0.006 1 77 12 15 ASN HD22 H 7.053 0.003 1 78 12 15 ASN N N 114.433 0.015 1 79 12 15 ASN ND2 N 110.924 0.039 1 80 13 16 VAL H H 7.452 0.002 1 81 13 16 VAL HA H 3.774 0.010 1 82 13 16 VAL HB H 2.060 0.008 1 83 13 16 VAL HG1 H 1.141 0.000 2 84 13 16 VAL HG2 H 1.317 0.024 2 85 13 16 VAL N N 121.272 0.031 1 86 14 17 ALA H H 8.670 0.003 1 87 14 17 ALA HA H 5.098 0.007 1 88 14 17 ALA HB H 1.364 0.004 1 89 14 17 ALA N N 131.983 0.006 1 90 15 18 VAL H H 7.365 0.003 1 91 15 18 VAL HA H 5.287 0.007 1 92 15 18 VAL HB H 1.888 0.010 1 93 15 18 VAL HG1 H 0.931 0.019 2 94 15 18 VAL HG2 H 1.307 0.000 2 95 15 18 VAL N N 116.860 0.034 1 96 16 19 THR H H 8.827 0.006 1 97 16 19 THR HA H 4.701 0.009 1 98 16 19 THR HG2 H 1.210 0.021 1 99 16 19 THR N N 113.195 0.026 1 100 17 20 VAL H H 8.895 0.004 1 101 17 20 VAL HA H 3.900 0.023 1 102 17 20 VAL HB H 2.025 0.000 1 103 17 20 VAL HG1 H 0.970 0.003 1 104 17 20 VAL N N 116.341 0.048 1 105 18 21 SER H H 7.561 0.010 1 106 18 21 SER HA H 4.611 0.015 1 107 18 21 SER HB2 H 3.813 0.011 2 108 18 21 SER HB3 H 4.074 0.015 2 109 18 21 SER N N 113.199 0.040 1 110 19 22 GLY H H 8.052 0.004 1 111 19 22 GLY HA2 H 3.877 0.017 1 112 19 22 GLY N N 108.244 0.020 1 113 20 23 HIS H H 7.337 0.000 1 114 20 23 HIS HA H 4.638 0.013 1 115 20 23 HIS HB2 H 3.192 0.016 2 116 20 23 HIS HB3 H 3.282 0.000 2 117 20 23 HIS HD1 H 6.595 0.014 1 118 20 23 HIS N N 116.752 0.000 1 119 20 23 HIS ND1 N 130.465 0.024 1 120 21 24 THR H H 9.242 0.002 1 121 21 24 THR HA H 4.361 0.010 1 122 21 24 THR HB H 4.169 0.009 1 123 21 24 THR HG2 H 1.392 0.011 1 124 21 24 THR N N 119.851 0.077 1 125 22 25 CYS H H 7.904 0.002 1 126 22 25 CYS HA H 4.921 0.008 1 127 22 25 CYS HB2 H 2.707 0.000 2 128 22 25 CYS HB3 H 3.019 0.000 2 129 22 25 CYS N N 123.770 0.008 1 130 23 26 GLN H H 9.501 0.004 1 131 23 26 GLN HA H 4.041 0.011 1 132 23 26 GLN HB2 H 1.097 0.008 2 133 23 26 GLN HB3 H 1.766 0.000 2 134 23 26 GLN HE21 H 7.491 0.000 1 135 23 26 GLN HG2 H 2.532 0.004 1 136 23 26 GLN N N 127.193 0.034 1 137 24 27 HIS H H 9.152 0.009 1 138 24 27 HIS HA H 3.982 0.009 1 139 24 27 HIS HB2 H 3.018 0.010 1 140 24 27 HIS HD2 H 7.181 0.000 1 141 24 27 HIS N N 127.298 0.017 1 142 25 28 TRP H H 7.753 0.008 1 143 25 28 TRP HB2 H 3.118 0.000 1 144 25 28 TRP HD1 H 6.988 0.004 1 145 25 28 TRP HE1 H 11.521 0.003 1 146 25 28 TRP HZ2 H 7.586 0.000 1 147 25 28 TRP N N 124.928 0.019 1 148 25 28 TRP NE1 N 132.106 0.016 1 149 26 29 SER H H 8.655 0.005 1 150 26 29 SER HA H 4.441 0.016 1 151 26 29 SER HB2 H 3.994 0.000 2 152 26 29 SER HB3 H 4.243 0.027 2 153 26 29 SER N N 107.828 0.074 1 154 27 30 ALA H H 7.975 0.011 1 155 27 30 ALA HA H 4.710 0.010 1 156 27 30 ALA HB H 1.678 0.011 1 157 27 30 ALA N N 125.106 0.029 1 158 28 31 GLN H H 8.517 0.007 1 159 28 31 GLN HA H 4.477 0.013 1 160 28 31 GLN HB2 H 1.129 0.000 2 161 28 31 GLN HB3 H 1.419 0.009 2 162 28 31 GLN HE21 H 5.880 0.005 1 163 28 31 GLN HE22 H 7.433 0.012 1 164 28 31 GLN N N 117.914 0.015 1 165 28 31 GLN NE2 N 112.798 0.013 1 166 29 32 THR H H 6.810 0.007 1 167 29 32 THR HA H 4.342 0.008 1 168 29 32 THR HG2 H 1.054 0.009 1 169 29 32 THR N N 111.811 0.051 1 170 30 33 PRO HD2 H 3.926 0.000 1 171 31 34 HIS H H 8.218 0.004 1 172 31 34 HIS HA H 4.991 0.010 1 173 31 34 HIS HB2 H 2.900 0.022 1 174 31 34 HIS N N 120.911 0.048 1 175 32 35 THR H H 8.667 0.002 1 176 32 35 THR HA H 4.742 0.018 1 177 32 35 THR HB H 4.277 0.000 1 178 32 35 THR HG2 H 1.387 0.001 1 179 32 35 THR N N 117.710 0.025 1 180 33 36 HIS H H 9.589 0.005 1 181 33 36 HIS HA H 4.812 0.003 1 182 33 36 HIS HB2 H 2.751 0.000 2 183 33 36 HIS HB3 H 3.220 0.000 2 184 33 36 HIS HD2 H 6.877 0.000 1 185 33 36 HIS N N 122.301 0.034 1 186 34 37 ASN H H 8.987 0.008 1 187 34 37 ASN HA H 4.975 0.000 1 188 34 37 ASN HB2 H 2.774 0.000 1 189 34 37 ASN N N 117.456 0.023 1 190 35 38 ARG H H 8.460 0.005 1 191 35 38 ARG HA H 4.155 0.005 1 192 35 38 ARG HB2 H 1.871 0.011 2 193 35 38 ARG HB3 H 2.218 0.015 2 194 35 38 ARG HE H 7.439 0.000 1 195 35 38 ARG N N 120.003 0.020 1 196 35 38 ARG NE N 85.016 0.000 1 197 36 39 THR H H 7.355 0.003 1 198 36 39 THR HA H 4.986 0.011 1 199 36 39 THR HG2 H 1.081 0.000 1 200 36 39 THR N N 105.291 0.015 1 201 37 40 PRO HD2 H 3.065 0.000 1 202 37 40 PRO HG2 H 3.278 0.000 1 203 38 41 GLU H H 8.341 0.003 1 204 38 41 GLU HA H 3.958 0.009 1 205 38 41 GLU HB2 H 1.932 0.002 1 206 38 41 GLU HG2 H 2.207 0.000 2 207 38 41 GLU HG3 H 2.439 0.000 2 208 38 41 GLU N N 113.293 0.018 1 209 39 42 ASN H H 7.792 0.003 1 210 39 42 ASN HA H 4.818 0.007 1 211 39 42 ASN HB2 H 2.697 0.003 2 212 39 42 ASN HB3 H 2.803 0.000 2 213 39 42 ASN HD21 H 6.972 0.005 1 214 39 42 ASN HD22 H 7.627 0.004 1 215 39 42 ASN N N 117.447 0.020 1 216 39 42 ASN ND2 N 110.869 0.052 1 217 40 43 PHE H H 7.557 0.006 1 218 40 43 PHE HA H 4.576 0.005 1 219 40 43 PHE HB2 H 2.538 0.000 2 220 40 43 PHE HB3 H 2.948 0.009 2 221 40 43 PHE HZ H 7.314 0.000 1 222 40 43 PHE N N 116.868 0.057 1 223 41 44 PRO HG2 H 1.986 0.000 1 224 42 45 SER H H 8.314 0.011 1 225 42 45 SER HA H 4.610 0.009 1 226 42 45 SER HB2 H 3.890 0.015 2 227 42 45 SER HB3 H 4.134 0.003 2 228 42 45 SER N N 111.866 0.008 1 229 43 46 LYS H H 7.331 0.005 1 230 43 46 LYS HA H 4.418 0.008 1 231 43 46 LYS HB2 H 1.665 0.002 1 232 43 46 LYS N N 117.397 0.047 1 233 44 47 ASN H H 8.023 0.006 1 234 44 47 ASN HA H 4.142 0.021 1 235 44 47 ASN HB2 H 2.682 0.012 2 236 44 47 ASN HB3 H 2.969 0.014 2 237 44 47 ASN HD21 H 6.835 0.005 1 238 44 47 ASN HD22 H 7.861 0.002 1 239 44 47 ASN N N 114.870 0.019 1 240 44 47 ASN ND2 N 112.246 0.028 1 241 45 48 LEU H H 9.096 0.009 1 242 45 48 LEU HA H 3.470 0.011 1 243 45 48 LEU HB2 H 0.475 0.000 2 244 45 48 LEU HB3 H 1.411 0.005 2 245 45 48 LEU HD1 H 0.902 0.008 1 246 45 48 LEU N N 123.073 0.021 1 247 46 49 ASP H H 7.523 0.003 1 248 46 49 ASP HA H 4.573 0.004 1 249 46 49 ASP HB2 H 2.423 0.026 2 250 46 49 ASP HB3 H 2.681 0.007 2 251 46 49 ASP N N 122.934 0.025 1 252 47 50 GLU H H 8.803 0.003 1 253 47 50 GLU HA H 3.716 0.011 1 254 47 50 GLU HB2 H 0.613 0.000 2 255 47 50 GLU HB3 H 1.235 0.000 2 256 47 50 GLU HG2 H 2.177 0.024 2 257 47 50 GLU HG3 H 2.199 0.014 2 258 47 50 GLU N N 115.395 0.016 1 259 48 51 ASN H H 7.399 0.010 1 260 48 51 ASN HA H 4.238 0.002 1 261 48 51 ASN HD21 H 7.502 0.006 1 262 48 51 ASN HD22 H 6.930 0.015 1 263 48 51 ASN N N 122.594 0.015 1 264 48 51 ASN ND2 N 108.375 0.013 1 265 49 52 TYR H H 7.548 0.006 1 266 49 52 TYR HA H 4.852 0.007 1 267 49 52 TYR HB2 H 2.782 0.000 2 268 49 52 TYR HB3 H 3.424 0.021 2 269 49 52 TYR HD1 H 6.894 0.000 3 270 49 52 TYR HD2 H 6.894 0.000 3 271 49 52 TYR N N 114.499 0.041 1 272 50 53 CYS H H 9.315 0.004 1 273 50 53 CYS HA H 4.511 0.006 1 274 50 53 CYS HB2 H 2.417 0.001 1 275 50 53 CYS N N 118.751 0.038 1 276 51 54 ARG H H 9.068 0.007 1 277 51 54 ARG HA H 4.972 0.025 1 278 51 54 ARG HB2 H 1.470 0.015 1 279 51 54 ARG HE H 7.877 0.000 1 280 51 54 ARG N N 123.103 0.037 1 281 51 54 ARG NE N 85.456 0.000 1 282 52 55 ASN H H 8.637 0.007 1 283 52 55 ASN HA H 5.384 0.002 1 284 52 55 ASN HB2 H 2.002 0.008 2 285 52 55 ASN HB3 H 2.797 0.010 2 286 52 55 ASN N N 113.303 0.018 1 287 54 57 ASP H H 8.761 0.004 1 288 54 57 ASP HA H 4.621 0.000 1 289 54 57 ASP N N 117.122 0.056 1 290 55 58 GLY H H 8.102 0.009 1 291 55 58 GLY HA2 H 3.498 0.008 2 292 55 58 GLY HA3 H 4.125 0.013 2 293 55 58 GLY N N 109.049 0.010 1 294 56 59 ASP H H 8.792 0.009 1 295 56 59 ASP HA H 4.707 0.005 1 296 56 59 ASP HB2 H 2.326 0.000 2 297 56 59 ASP HB3 H 2.660 0.007 2 298 56 59 ASP N N 124.889 0.036 1 299 57 60 ARG H H 8.028 0.010 1 300 57 60 ARG HA H 4.522 0.016 1 301 57 60 ARG HB2 H 2.670 0.000 1 302 57 60 ARG HD3 H 3.063 0.011 1 303 57 60 ARG HE H 7.009 0.002 1 304 57 60 ARG HG2 H 1.706 0.019 1 305 57 60 ARG HG3 H 1.718 0.000 1 306 57 60 ARG HH21 H 6.914 0.002 1 307 57 60 ARG N N 117.096 0.033 1 308 57 60 ARG NE N 83.829 0.009 1 309 58 61 ALA H H 7.709 0.006 1 310 58 61 ALA HA H 4.774 0.008 1 311 58 61 ALA HB H 1.242 0.011 1 312 58 61 ALA N N 118.869 0.012 1 313 59 62 PRO HA H 4.311 0.008 1 314 59 62 PRO HB2 H 1.839 0.000 1 315 60 63 TRP H H 9.023 0.005 1 316 60 63 TRP HA H 5.554 0.012 1 317 60 63 TRP HB3 H 3.481 0.000 1 318 60 63 TRP HD1 H 7.815 0.000 1 319 60 63 TRP HE1 H 10.641 0.001 1 320 60 63 TRP HE3 H 7.052 0.000 1 321 60 63 TRP N N 121.494 0.018 1 322 60 63 TRP NE1 N 130.176 0.004 1 323 61 64 CYS H H 8.599 0.003 1 324 61 64 CYS HA H 4.424 0.016 1 325 61 64 CYS N N 108.754 0.016 1 326 62 65 HIS H H 7.537 0.004 1 327 62 65 HIS HA H 5.640 0.028 1 328 62 65 HIS HB2 H 2.363 0.000 2 329 62 65 HIS HB3 H 3.102 0.009 2 330 62 65 HIS N N 119.053 0.058 1 331 63 66 THR H H 8.106 0.004 1 332 63 66 THR HA H 5.607 0.002 1 333 63 66 THR HB H 4.347 0.015 1 334 63 66 THR HG2 H 1.163 0.017 1 335 63 66 THR N N 112.204 0.030 1 336 64 67 THR H H 8.360 0.003 1 337 64 67 THR HA H 4.019 0.015 1 338 64 67 THR HG2 H 1.119 0.000 1 339 64 67 THR N N 104.568 0.027 1 340 65 68 ASN H H 9.107 0.010 1 341 65 68 ASN HB2 H 2.011 0.016 2 342 65 68 ASN HB3 H 2.323 0.015 2 343 65 68 ASN N N 123.985 0.021 1 344 66 69 SER H H 8.713 0.007 1 345 66 69 SER HA H 4.743 0.012 1 346 66 69 SER HB2 H 3.979 0.004 1 347 66 69 SER N N 117.675 0.010 1 348 67 70 GLN H H 8.882 0.010 1 349 67 70 GLN HA H 4.350 0.012 1 350 67 70 GLN HB2 H 1.976 0.008 2 351 67 70 GLN HB3 H 2.271 0.015 2 352 67 70 GLN HE21 H 6.661 0.003 1 353 67 70 GLN HE22 H 7.116 0.003 1 354 67 70 GLN N N 118.159 0.015 1 355 67 70 GLN NE2 N 109.709 0.016 1 356 68 71 VAL H H 7.578 0.007 1 357 68 71 VAL HA H 4.034 0.011 1 358 68 71 VAL HG1 H 0.459 0.016 2 359 68 71 VAL HG2 H 1.540 0.007 2 360 68 71 VAL N N 120.523 0.013 1 361 69 72 ARG H H 8.594 0.001 1 362 69 72 ARG HD3 H 3.093 0.004 1 363 69 72 ARG HE H 7.147 0.017 1 364 69 72 ARG N N 128.233 0.019 1 365 69 72 ARG NE N 84.440 0.000 1 366 70 73 TRP H H 7.337 0.017 1 367 70 73 TRP HA H 5.288 0.007 1 368 70 73 TRP HB2 H 2.827 0.000 1 369 70 73 TRP HB3 H 3.132 0.000 1 370 70 73 TRP HD1 H 6.647 0.005 1 371 70 73 TRP HE1 H 9.667 0.006 1 372 70 73 TRP HE3 H 6.690 0.000 1 373 70 73 TRP N N 109.592 0.057 1 374 70 73 TRP NE1 N 128.498 0.008 1 375 71 74 GLU H H 8.504 0.003 1 376 71 74 GLU HA H 3.620 0.007 1 377 71 74 GLU HB2 H 1.743 0.017 2 378 71 74 GLU HB3 H 2.172 0.000 2 379 71 74 GLU N N 117.394 0.034 1 380 72 75 TYR H H 7.761 0.005 1 381 72 75 TYR HA H 5.012 0.019 1 382 72 75 TYR HB2 H 2.631 0.008 2 383 72 75 TYR HB3 H 3.358 0.018 2 384 72 75 TYR N N 116.990 0.018 1 385 73 76 CYS H H 8.642 0.006 1 386 73 76 CYS HA H 4.841 0.011 1 387 73 76 CYS HB2 H 3.045 0.017 1 388 73 76 CYS N N 116.490 0.012 1 389 74 77 LYS H H 9.484 0.003 1 390 74 77 LYS HA H 4.453 0.008 1 391 74 77 LYS HB2 H 1.379 0.000 2 392 74 77 LYS HB3 H 1.859 0.006 2 393 74 77 LYS N N 126.319 0.010 1 394 75 78 ILE H H 8.356 0.006 1 395 75 78 ILE HA H 4.482 0.005 1 396 75 78 ILE HB H 1.514 0.015 1 397 75 78 ILE HG12 H 0.834 0.000 2 398 75 78 ILE HG13 H 1.028 0.000 2 399 75 78 ILE HG2 H 0.614 0.007 1 400 75 78 ILE N N 128.890 0.007 1 401 76 79 PRO HA H 3.987 0.000 1 402 77 80 SER H H 8.830 0.004 1 403 77 80 SER HA H 4.710 0.022 1 404 77 80 SER HB2 H 2.659 0.004 2 405 77 80 SER HB3 H 3.374 0.000 2 406 77 80 SER N N 122.832 0.060 1 407 78 81 CYS H H 8.647 0.005 1 408 78 81 CYS HA H 4.672 0.011 1 409 78 81 CYS HB2 H 2.617 0.018 2 410 78 81 CYS HB3 H 2.751 0.006 2 411 78 81 CYS N N 121.149 0.011 1 412 79 82 ASP H H 7.774 0.007 1 413 79 82 ASP HA H 4.231 0.009 1 414 79 82 ASP HB2 H 3.847 0.005 1 415 79 82 ASP N N 120.217 0.030 1 stop_ save_ save_Chemical_shifts_at_pH*_7.0 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Titrations _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'hPgn (K57D)rK3' _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 TYR H H 8.209 0.000 1 2 -2 2 TYR N N 121.737 0.000 1 3 -1 3 GLN H H 9.012 0.000 1 4 -1 3 GLN HE21 H 6.653 0.000 1 5 -1 3 GLN HE22 H 7.320 0.000 1 6 -1 3 GLN N N 120.541 0.000 1 7 -1 3 GLN NE2 N 112.054 0.000 1 8 1 4 CYS H H 7.933 0.000 1 9 1 4 CYS N N 115.863 0.000 1 10 2 5 LEU H H 9.305 0.000 1 11 2 5 LEU N N 121.595 0.000 1 12 3 6 LYS H H 9.100 0.000 1 13 3 6 LYS N N 131.009 0.000 1 14 5 8 THR H H 8.788 0.000 1 15 5 8 THR N N 115.949 0.000 1 16 6 9 GLY H H 8.694 0.000 1 17 6 9 GLY N N 107.655 0.000 1 18 7 10 GLU H H 8.670 0.000 1 19 7 10 GLU N N 122.889 0.000 1 20 8 11 ASN HD21 H 7.620 0.000 1 21 8 11 ASN HD22 H 6.459 0.000 1 22 8 11 ASN ND2 N 111.621 0.000 1 23 9 12 TYR H H 7.522 0.000 1 24 9 12 TYR N N 119.805 0.000 1 25 10 13 ARG H H 8.647 0.000 1 26 10 13 ARG N N 128.863 0.000 1 27 12 15 ASN H H 7.939 0.000 1 28 12 15 ASN HD21 H 7.854 0.000 1 29 12 15 ASN HD22 H 7.065 0.000 1 30 12 15 ASN N N 114.379 0.000 1 31 12 15 ASN ND2 N 111.005 0.000 1 32 13 16 VAL H H 7.476 0.000 1 33 13 16 VAL N N 121.333 0.000 1 34 14 17 ALA H H 8.661 0.000 1 35 14 17 ALA N N 132.059 0.000 1 36 15 18 VAL H H 7.370 0.000 1 37 15 18 VAL N N 117.174 0.000 1 38 16 19 THR H H 8.872 0.000 1 39 16 19 THR N N 113.673 0.000 1 40 17 20 VAL H H 8.863 0.000 1 41 17 20 VAL N N 117.102 0.000 1 42 18 21 SER H H 7.914 0.000 1 43 18 21 SER N N 113.771 0.000 1 44 20 23 HIS H H 7.215 0.000 1 45 20 23 HIS N N 118.329 0.000 1 46 21 24 THR H H 9.222 0.000 1 47 21 24 THR N N 119.554 0.000 1 48 22 25 CYS H H 7.929 0.000 1 49 22 25 CYS N N 123.964 0.000 1 50 23 26 GLN H H 9.549 0.000 1 51 23 26 GLN N N 127.401 0.000 1 52 24 27 HIS H H 8.992 0.000 1 53 24 27 HIS N N 128.215 0.000 1 54 25 28 TRP H H 7.721 0.000 1 55 25 28 TRP HE1 H 11.505 0.000 1 56 25 28 TRP N N 124.490 0.000 1 57 25 28 TRP NE1 N 131.967 0.000 1 58 26 29 SER H H 8.632 0.000 1 59 26 29 SER N N 107.563 0.000 1 60 27 30 ALA H H 8.060 0.000 1 61 27 30 ALA N N 125.370 0.000 1 62 28 31 GLN H H 8.475 0.000 1 63 28 31 GLN HE21 H 5.839 0.000 1 64 28 31 GLN HE22 H 7.419 0.000 1 65 28 31 GLN N N 117.754 0.000 1 66 28 31 GLN NE2 N 112.908 0.000 1 67 29 32 THR H H 6.811 0.000 1 68 29 32 THR N N 111.732 0.000 1 69 31 34 HIS H H 8.335 0.000 1 70 31 34 HIS N N 122.035 0.000 1 71 32 35 THR H H 8.666 0.000 1 72 32 35 THR N N 117.015 0.000 1 73 33 36 HIS H H 9.596 0.000 1 74 33 36 HIS N N 122.783 0.000 1 75 34 37 ASN H H 9.043 0.000 1 76 34 37 ASN N N 117.546 0.000 1 77 35 38 ARG H H 8.467 0.000 1 78 35 38 ARG HE H 7.454 0.000 1 79 35 38 ARG N N 119.607 0.000 1 80 35 38 ARG NE N 85.132 0.000 1 81 36 39 THR H H 7.347 0.000 1 82 36 39 THR N N 104.609 0.000 1 83 38 41 GLU H H 8.347 0.000 1 84 38 41 GLU N N 113.200 0.000 1 85 39 42 ASN H H 7.796 0.000 1 86 39 42 ASN HD21 H 6.975 0.000 1 87 39 42 ASN HD22 H 7.624 0.000 1 88 39 42 ASN N N 117.592 0.000 1 89 39 42 ASN ND2 N 110.830 0.000 1 90 40 43 PHE H H 7.572 0.000 1 91 40 43 PHE N N 116.920 0.000 1 92 42 45 SER H H 8.329 0.000 1 93 42 45 SER N N 111.888 0.000 1 94 43 46 LYS H H 7.328 0.000 1 95 43 46 LYS N N 117.327 0.000 1 96 44 47 ASN H H 8.068 0.000 1 97 44 47 ASN HD22 H 7.872 0.000 1 98 44 47 ASN N N 114.844 0.000 1 99 44 47 ASN ND2 N 112.367 0.000 1 100 45 48 LEU H H 9.077 0.000 1 101 45 48 LEU N N 123.098 0.000 1 102 46 49 ASP H H 7.540 0.000 1 103 46 49 ASP N N 123.107 0.000 1 104 47 50 GLU H H 8.756 0.000 1 105 47 50 GLU N N 115.304 0.000 1 106 48 51 ASN H H 7.389 0.000 1 107 48 51 ASN HD21 H 7.531 0.000 1 108 48 51 ASN HD22 H 6.909 0.000 1 109 48 51 ASN N N 122.429 0.000 1 110 48 51 ASN ND2 N 108.274 0.000 1 111 49 52 TYR H H 7.504 0.000 1 112 49 52 TYR N N 114.327 0.000 1 113 50 53 CYS H H 9.323 0.000 1 114 50 53 CYS N N 118.663 0.000 1 115 51 54 ARG H H 9.076 0.000 1 116 51 54 ARG HE H 7.888 0.000 1 117 51 54 ARG N N 123.101 0.000 1 118 51 54 ARG NE N 85.440 0.000 1 119 52 55 ASN H H 8.603 0.000 1 120 52 55 ASN N N 113.259 0.000 1 121 54 57 ASP H H 8.793 0.000 1 122 54 57 ASP N N 117.132 0.000 1 123 55 58 GLY H H 8.084 0.000 1 124 55 58 GLY N N 108.381 0.000 1 125 56 59 ASP H H 8.938 0.000 1 126 56 59 ASP N N 125.523 0.000 1 127 57 60 ARG H H 7.976 0.000 1 128 57 60 ARG N N 117.097 0.000 1 129 58 61 ALA H H 7.715 0.000 1 130 58 61 ALA N N 118.812 0.000 1 131 60 63 TRP H H 9.054 0.000 1 132 60 63 TRP HE1 H 10.638 0.000 1 133 60 63 TRP N N 121.800 0.000 1 134 60 63 TRP NE1 N 130.142 0.000 1 135 61 64 CYS H H 8.513 0.000 1 136 61 64 CYS N N 108.787 0.000 1 137 62 65 HIS H H 7.534 0.000 1 138 62 65 HIS N N 119.196 0.000 1 139 63 66 THR H H 8.134 0.000 1 140 63 66 THR N N 112.263 0.000 1 141 64 67 THR H H 8.310 0.000 1 142 64 67 THR N N 103.650 0.000 1 143 65 68 ASN H H 8.998 0.000 1 144 65 68 ASN N N 123.553 0.000 1 145 66 69 SER H H 8.725 0.000 1 146 66 69 SER N N 117.680 0.000 1 147 67 70 GLN H H 9.001 0.000 1 148 67 70 GLN HE21 H 6.667 0.000 1 149 67 70 GLN HE22 H 7.118 0.000 1 150 67 70 GLN N N 118.213 0.000 1 151 67 70 GLN NE2 N 109.635 0.000 1 152 68 71 VAL H H 7.614 0.000 1 153 68 71 VAL N N 121.202 0.000 1 154 69 72 ARG H H 8.524 0.000 1 155 69 72 ARG N N 128.007 0.000 1 156 70 73 TRP H H 7.268 0.000 1 157 70 73 TRP HE1 H 9.650 0.000 1 158 70 73 TRP N N 108.543 0.000 1 159 70 73 TRP NE1 N 128.417 0.000 1 160 71 74 GLU H H 8.497 0.000 1 161 71 74 GLU N N 117.617 0.000 1 162 72 75 TYR H H 7.560 0.000 1 163 72 75 TYR N N 117.345 0.000 1 164 73 76 CYS H H 8.620 0.000 1 165 73 76 CYS N N 116.358 0.000 1 166 74 77 LYS H H 9.463 0.000 1 167 74 77 LYS N N 126.290 0.000 1 168 75 78 ILE H H 8.326 0.000 1 169 75 78 ILE N N 128.762 0.000 1 170 77 80 SER H H 8.819 0.000 1 171 77 80 SER N N 122.857 0.000 1 172 78 81 CYS H H 8.656 0.000 1 173 78 81 CYS N N 121.172 0.000 1 174 79 82 ASP H H 7.784 0.000 1 175 79 82 ASP N N 120.247 0.000 1 stop_ save_