data_17062 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Human Plasminogen Kringle 3 ; _BMRB_accession_number 17062 _BMRB_flat_file_name bmr17062.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" 551 "15N chemical shifts" 179 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-08-19 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17063 'hPgn (K57D)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 'Human Plasminogen' 'Kringle 3 NMR' 'Kringle Domain Phylogeny' 'Ligand Binding Site' 'Preformed Lysine Binding Site' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hPgn rK3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hPgn_rK3 $hPgn_rK3 stop_ _System_molecular_weight 9627.9 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hPgn_rK3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hPgn_rK3 _Molecular_mass 9505.4 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; TYQCLKGTGENYRGNVAVTV SGHTCQHWSAQTPHTHNRTP ENFPSKNLDENYCRNPDGKR 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 LYS 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 17063 Plasminogen_Kringle_3_Domain_(Mutated) 100.00 83 98.80 98.80 7.19e-54 PDB 2L0S "Solution Structure Of Human Plasminogen Kringle 3" 100.00 83 100.00 100.00 1.22e-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_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_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_rK3 1.0 mM '[U-97% 15N]' H2O 90 % 'natural abundance' D2O 90 % '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_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' 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_COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Structure_determination _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 COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Structure_determination _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name hPgn_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 -3 1 THR HA H 3.766 0.014 1 2 -3 1 THR HB H 4.106 0.006 1 3 -3 1 THR HG1 H 1.320 0.003 1 4 -3 1 THR HG2 H 1.192 0.006 1 5 -2 2 TYR H H 8.011 0.016 1 6 -2 2 TYR HA H 4.224 0.000 1 7 -2 2 TYR N N 121.763 0.031 1 8 -1 3 GLN H H 8.867 0.019 1 9 -1 3 GLN HA H 4.372 0.012 1 10 -1 3 GLN HB2 H 1.878 0.009 2 11 -1 3 GLN HB3 H 2.238 0.005 2 12 -1 3 GLN HE21 H 7.311 0.010 1 13 -1 3 GLN HE22 H 6.699 0.020 1 14 -1 3 GLN HG2 H 2.574 0.017 1 15 -1 3 GLN N N 122.276 0.033 1 16 -1 3 GLN NE2 N 112.244 0.028 1 17 1 4 CYS H H 7.963 0.012 1 18 1 4 CYS HA H 4.971 0.008 1 19 1 4 CYS HB2 H 3.065 0.014 2 20 1 4 CYS HB3 H 3.335 0.008 2 21 1 4 CYS N N 116.219 0.035 1 22 2 5 LEU H H 9.314 0.020 1 23 2 5 LEU HA H 4.321 0.012 1 24 2 5 LEU HB2 H 1.030 0.012 2 25 2 5 LEU HB3 H 1.662 0.013 2 26 2 5 LEU HD1 H 0.658 0.013 2 27 2 5 LEU HD2 H 0.852 0.004 2 28 2 5 LEU HG H 1.328 0.012 1 29 2 5 LEU N N 121.691 0.041 1 30 3 6 LYS H H 9.114 0.012 1 31 3 6 LYS HA H 4.597 0.014 1 32 3 6 LYS HB2 H 1.584 0.018 2 33 3 6 LYS HB3 H 1.805 0.010 2 34 3 6 LYS HD2 H 1.565 0.013 2 35 3 6 LYS HD3 H 2.186 0.010 2 36 3 6 LYS HE2 H 2.870 0.008 1 37 3 6 LYS HG2 H 1.324 0.010 1 38 3 6 LYS N N 130.786 0.022 1 39 4 7 GLY H H 9.091 0.033 1 40 4 7 GLY HA2 H 3.799 0.012 2 41 4 7 GLY HA3 H 4.124 0.013 2 42 4 7 GLY N N 115.742 0.058 1 43 5 8 THR H H 8.768 0.013 1 44 5 8 THR HA H 4.348 0.012 1 45 5 8 THR HB H 4.430 0.015 1 46 5 8 THR HG2 H 1.268 0.004 1 47 5 8 THR N N 115.710 0.027 1 48 6 9 GLY H H 8.702 0.010 1 49 6 9 GLY HA2 H 3.844 0.017 2 50 6 9 GLY HA3 H 4.241 0.015 2 51 6 9 GLY N N 107.629 0.016 1 52 7 10 GLU H H 8.750 0.016 1 53 7 10 GLU HA H 4.210 0.010 1 54 7 10 GLU HB2 H 2.084 0.010 1 55 7 10 GLU HG2 H 2.329 0.012 2 56 7 10 GLU HG3 H 2.394 0.019 2 57 7 10 GLU N N 122.787 0.039 1 58 8 11 ASN H H 8.289 0.009 1 59 8 11 ASN HA H 4.852 0.018 1 60 8 11 ASN HB2 H 2.906 0.022 1 61 8 11 ASN HB3 H 2.876 0.018 1 62 8 11 ASN HD21 H 7.629 0.009 1 63 8 11 ASN HD22 H 6.493 0.013 1 64 8 11 ASN N N 113.510 0.022 1 65 8 11 ASN ND2 N 111.920 0.056 1 66 9 12 TYR H H 7.520 0.018 1 67 9 12 TYR HA H 4.389 0.013 1 68 9 12 TYR HB2 H 3.056 0.018 2 69 9 12 TYR HB3 H 3.332 0.015 2 70 9 12 TYR HD1 H 7.155 0.008 3 71 9 12 TYR HD2 H 7.155 0.008 3 72 9 12 TYR HE1 H 6.838 0.011 3 73 9 12 TYR HE2 H 6.838 0.011 3 74 9 12 TYR N N 120.230 0.068 1 75 10 13 ARG H H 8.527 0.029 1 76 10 13 ARG HA H 4.242 0.012 1 77 10 13 ARG HB2 H 1.549 0.011 2 78 10 13 ARG HB3 H 1.983 0.012 2 79 10 13 ARG HD2 H 3.003 0.017 2 80 10 13 ARG HD3 H 3.214 0.016 2 81 10 13 ARG HE H 7.681 0.003 1 82 10 13 ARG HG2 H 1.317 0.012 1 83 10 13 ARG N N 128.678 0.031 1 84 10 13 ARG NE N 115.603 0.017 1 85 11 14 GLY H H 4.465 0.007 1 86 11 14 GLY HA2 H 3.475 0.013 2 87 11 14 GLY HA3 H 4.226 0.025 2 88 11 14 GLY N N 104.578 0.000 1 89 12 15 ASN H H 7.986 0.012 1 90 12 15 ASN HA H 3.866 0.010 1 91 12 15 ASN HB2 H 2.547 0.013 1 92 12 15 ASN HB3 H 2.350 0.015 1 93 12 15 ASN HD21 H 7.828 0.007 1 94 12 15 ASN HD22 H 7.090 0.022 1 95 12 15 ASN N N 114.453 0.028 1 96 12 15 ASN ND2 N 111.056 0.045 1 97 13 16 VAL H H 7.429 0.009 1 98 13 16 VAL HA H 3.788 0.006 1 99 13 16 VAL HB H 2.071 0.007 1 100 13 16 VAL HG1 H 1.154 0.006 2 101 13 16 VAL HG2 H 1.337 0.008 2 102 13 16 VAL N N 121.422 0.047 1 103 14 17 ALA H H 8.706 0.014 1 104 14 17 ALA HA H 5.117 0.012 1 105 14 17 ALA HB H 1.385 0.011 1 106 14 17 ALA N N 131.747 0.044 1 107 15 18 VAL H H 7.400 0.011 1 108 15 18 VAL HA H 5.289 0.012 1 109 15 18 VAL HB H 1.890 0.010 1 110 15 18 VAL HG1 H 0.922 0.015 2 111 15 18 VAL HG2 H 0.956 0.016 2 112 15 18 VAL N N 117.367 0.041 1 113 16 19 THR H H 8.893 0.023 1 114 16 19 THR HA H 4.738 0.010 1 115 16 19 THR HB H 4.746 0.006 1 116 16 19 THR HG2 H 1.256 0.009 1 117 16 19 THR N N 113.667 0.028 1 118 17 20 VAL H H 8.939 0.012 1 119 17 20 VAL HA H 3.893 0.008 1 120 17 20 VAL HB H 2.000 0.011 1 121 17 20 VAL HG1 H 0.956 0.012 2 122 17 20 VAL HG2 H 0.971 0.013 2 123 17 20 VAL N N 116.929 0.040 1 124 18 21 SER H H 7.750 0.047 1 125 18 21 SER HA H 4.528 0.007 1 126 18 21 SER HB2 H 3.723 0.011 2 127 18 21 SER HB3 H 3.970 0.019 2 128 18 21 SER N N 113.560 0.038 1 129 19 22 GLY H H 8.048 0.007 1 130 19 22 GLY HA2 H 3.466 0.012 2 131 19 22 GLY HA3 H 4.052 0.011 2 132 19 22 GLY N N 108.268 0.026 1 133 20 23 HIS H H 7.184 0.019 1 134 20 23 HIS HA H 4.742 0.014 1 135 20 23 HIS HB2 H 3.146 0.023 2 136 20 23 HIS HB3 H 3.225 0.017 2 137 20 23 HIS HD1 H 6.601 0.010 1 138 20 23 HIS HD2 H 7.148 0.009 1 139 20 23 HIS HE1 H 7.867 0.002 1 140 20 23 HIS N N 118.046 0.029 1 141 20 23 HIS ND1 N 131.269 0.014 1 142 21 24 THR H H 9.277 0.027 1 143 21 24 THR HA H 4.344 0.011 1 144 21 24 THR HB H 4.195 0.008 1 145 21 24 THR HG2 H 1.410 0.008 1 146 21 24 THR N N 119.926 0.024 1 147 22 25 CYS H H 7.883 0.043 1 148 22 25 CYS HA H 4.878 0.031 1 149 22 25 CYS HB2 H 2.694 0.010 2 150 22 25 CYS HB3 H 2.992 0.019 2 151 22 25 CYS N N 123.889 0.025 1 152 23 26 GLN H H 9.537 0.019 1 153 23 26 GLN HA H 4.054 0.008 1 154 23 26 GLN HB2 H 1.103 0.016 2 155 23 26 GLN HB3 H 1.760 0.011 2 156 23 26 GLN HE21 H 5.948 0.006 1 157 23 26 GLN HE22 H 7.580 0.017 1 158 23 26 GLN HG2 H 2.543 0.015 1 159 23 26 GLN N N 127.196 0.034 1 160 23 26 GLN NE2 N 108.927 0.042 1 161 24 27 HIS H H 9.166 0.013 1 162 24 27 HIS HA H 3.970 0.011 1 163 24 27 HIS HB2 H 2.968 0.019 2 164 24 27 HIS HB3 H 3.052 0.015 2 165 24 27 HIS HD1 H 7.882 0.017 1 166 24 27 HIS HD2 H 7.493 0.017 1 167 24 27 HIS HE2 H 7.044 0.019 1 168 24 27 HIS N N 127.381 0.060 1 169 25 28 TRP H H 7.730 0.010 1 170 25 28 TRP HA H 4.324 0.018 1 171 25 28 TRP HB2 H 3.147 0.016 2 172 25 28 TRP HB3 H 3.856 0.014 2 173 25 28 TRP HD1 H 7.013 0.010 1 174 25 28 TRP HE1 H 11.556 0.004 1 175 25 28 TRP HE3 H 8.306 0.015 1 176 25 28 TRP HH2 H 4.895 0.004 1 177 25 28 TRP HZ2 H 7.631 0.013 1 178 25 28 TRP HZ3 H 6.285 0.007 1 179 25 28 TRP N N 124.858 0.019 1 180 25 28 TRP NE1 N 132.206 0.007 1 181 26 29 SER H H 8.636 0.006 1 182 26 29 SER HA H 4.459 0.008 1 183 26 29 SER HB2 H 4.017 0.018 2 184 26 29 SER HB3 H 4.239 0.014 2 185 26 29 SER N N 107.681 0.101 1 186 27 30 ALA H H 7.995 0.022 1 187 27 30 ALA HA H 4.727 0.011 1 188 27 30 ALA HB H 1.684 0.012 1 189 27 30 ALA N N 125.091 0.022 1 190 28 31 GLN H H 8.529 0.007 1 191 28 31 GLN HA H 4.499 0.015 1 192 28 31 GLN HB2 H 1.410 0.015 2 193 28 31 GLN HB3 H 2.716 0.010 2 194 28 31 GLN HE21 H 7.399 0.010 1 195 28 31 GLN HE22 H 5.879 0.007 1 196 28 31 GLN HG2 H 2.115 0.012 1 197 28 31 GLN N N 117.843 0.030 1 198 28 31 GLN NE2 N 112.764 0.054 1 199 29 32 THR H H 6.822 0.012 1 200 29 32 THR HA H 4.347 0.008 1 201 29 32 THR HB H 3.882 0.011 1 202 29 32 THR HG2 H 1.069 0.006 1 203 29 32 THR N N 111.895 0.070 1 204 30 33 PRO HA H 4.600 0.003 1 205 30 33 PRO HB2 H 2.119 0.006 1 206 30 33 PRO HD2 H 3.245 0.009 2 207 30 33 PRO HD3 H 3.952 0.009 2 208 30 33 PRO HG2 H 1.406 0.013 2 209 30 33 PRO HG3 H 1.519 0.005 2 210 31 34 HIS H H 8.253 0.026 1 211 31 34 HIS HA H 5.001 0.004 1 212 31 34 HIS HB2 H 2.841 0.025 2 213 31 34 HIS HB3 H 2.914 0.017 2 214 31 34 HIS HD2 H 7.171 0.010 1 215 31 34 HIS HE1 H 8.059 0.007 1 216 31 34 HIS N N 120.920 0.063 1 217 32 35 THR H H 8.662 0.011 1 218 32 35 THR HA H 4.740 0.012 1 219 32 35 THR HB H 4.271 0.014 1 220 32 35 THR HG2 H 1.390 0.010 1 221 32 35 THR N N 117.521 0.012 1 222 33 36 HIS H H 9.603 0.020 1 223 33 36 HIS HA H 4.818 0.028 1 224 33 36 HIS HB2 H 2.699 0.017 2 225 33 36 HIS HB3 H 3.145 0.018 2 226 33 36 HIS HD2 H 6.843 0.007 1 227 33 36 HIS HE1 H 8.282 0.014 1 228 33 36 HIS N N 122.270 0.028 1 229 34 37 ASN H H 8.838 0.039 1 230 34 37 ASN HA H 5.002 0.005 1 231 34 37 ASN HB2 H 2.796 0.018 2 232 34 37 ASN HB3 H 3.238 0.018 2 233 34 37 ASN HD21 H 7.076 0.006 1 234 34 37 ASN HD22 H 7.173 0.016 1 235 34 37 ASN N N 117.607 0.034 1 236 34 37 ASN ND2 N 112.414 0.010 1 237 35 38 ARG H H 8.464 0.008 1 238 35 38 ARG HA H 4.194 0.016 1 239 35 38 ARG HB2 H 1.892 0.017 2 240 35 38 ARG HB3 H 2.240 0.009 2 241 35 38 ARG HD2 H 2.326 0.017 2 242 35 38 ARG HD3 H 3.407 0.012 2 243 35 38 ARG HE H 7.290 0.012 1 244 35 38 ARG HG2 H 1.411 0.011 2 245 35 38 ARG HG3 H 1.982 0.011 2 246 35 38 ARG N N 119.984 0.061 1 247 35 38 ARG NE N 115.603 0.032 1 248 36 39 THR H H 7.344 0.008 1 249 36 39 THR HA H 5.003 0.011 1 250 36 39 THR HB H 4.718 0.011 1 251 36 39 THR HG2 H 1.099 0.013 1 252 36 39 THR N N 104.936 0.055 1 253 37 40 PRO HA H 4.293 0.011 1 254 37 40 PRO HB2 H 1.905 0.016 2 255 37 40 PRO HB3 H 2.464 0.011 2 256 37 40 PRO HD2 H 3.781 0.002 2 257 37 40 PRO HD3 H 3.974 0.011 2 258 37 40 PRO HG2 H 2.254 0.010 2 259 37 40 PRO HG3 H 3.242 0.015 2 260 38 41 GLU H H 8.368 0.026 1 261 38 41 GLU HA H 3.971 0.007 1 262 38 41 GLU HB2 H 1.895 0.013 2 263 38 41 GLU HB3 H 1.975 0.028 2 264 38 41 GLU HG2 H 2.213 0.012 2 265 38 41 GLU HG3 H 2.387 0.011 2 266 38 41 GLU N N 113.254 0.017 1 267 39 42 ASN H H 7.824 0.015 1 268 39 42 ASN HA H 4.837 0.016 1 269 39 42 ASN HB2 H 2.694 0.013 2 270 39 42 ASN HB3 H 2.830 0.009 2 271 39 42 ASN HD21 H 6.980 0.010 1 272 39 42 ASN HD22 H 7.662 0.003 1 273 39 42 ASN N N 117.575 0.073 1 274 39 42 ASN ND2 N 110.986 0.102 1 275 40 43 PHE H H 7.556 0.012 1 276 40 43 PHE HA H 4.587 0.010 1 277 40 43 PHE HB2 H 2.584 0.013 2 278 40 43 PHE HB3 H 2.975 0.017 2 279 40 43 PHE HD1 H 7.341 0.008 3 280 40 43 PHE HD2 H 7.341 0.008 3 281 40 43 PHE HE1 H 7.567 0.006 3 282 40 43 PHE HE2 H 7.567 0.006 3 283 40 43 PHE HZ H 7.295 0.016 1 284 40 43 PHE N N 116.824 0.023 1 285 41 44 PRO HA H 4.578 0.013 1 286 41 44 PRO HB2 H 2.124 0.009 2 287 41 44 PRO HB3 H 2.327 0.013 2 288 41 44 PRO HD2 H 3.297 0.005 2 289 41 44 PRO HD3 H 3.479 0.003 2 290 41 44 PRO HG2 H 1.963 0.012 2 291 41 44 PRO HG3 H 2.026 0.010 2 292 42 45 SER H H 8.339 0.015 1 293 42 45 SER HA H 4.631 0.017 1 294 42 45 SER HB2 H 3.899 0.010 2 295 42 45 SER HB3 H 4.145 0.008 2 296 42 45 SER N N 112.310 0.026 1 297 43 46 LYS H H 7.336 0.013 1 298 43 46 LYS HA H 4.451 0.012 1 299 43 46 LYS HB2 H 1.689 0.018 2 300 43 46 LYS HB3 H 1.929 0.011 2 301 43 46 LYS HG2 H 1.891 0.008 1 302 43 46 LYS N N 117.304 0.036 1 303 44 47 ASN H H 8.052 0.016 1 304 44 47 ASN HA H 4.156 0.007 1 305 44 47 ASN HB2 H 2.705 0.014 2 306 44 47 ASN HB3 H 2.957 0.013 2 307 44 47 ASN HD21 H 6.833 0.009 1 308 44 47 ASN HD22 H 7.884 0.019 1 309 44 47 ASN N N 114.823 0.034 1 310 44 47 ASN ND2 N 112.589 0.025 1 311 45 48 LEU H H 9.091 0.014 1 312 45 48 LEU HA H 3.478 0.012 1 313 45 48 LEU HB2 H 0.476 0.014 2 314 45 48 LEU HB3 H 1.462 0.015 2 315 45 48 LEU HD1 H -0.966 0.008 2 316 45 48 LEU HD2 H 0.214 0.005 2 317 45 48 LEU HG H 0.925 0.008 1 318 45 48 LEU N N 122.527 0.017 1 319 46 49 ASP H H 7.561 0.009 1 320 46 49 ASP HA H 4.597 0.008 1 321 46 49 ASP HB2 H 2.455 0.018 2 322 46 49 ASP HB3 H 2.704 0.012 2 323 46 49 ASP N N 123.183 0.026 1 324 47 50 GLU H H 8.844 0.019 1 325 47 50 GLU HA H 3.723 0.008 1 326 47 50 GLU HB2 H 0.657 0.012 2 327 47 50 GLU HB3 H 1.242 0.012 2 328 47 50 GLU HG2 H 2.137 0.020 2 329 47 50 GLU HG3 H 2.240 0.010 2 330 47 50 GLU N N 115.419 0.015 1 331 48 51 ASN H H 7.395 0.006 1 332 48 51 ASN HA H 4.236 0.014 1 333 48 51 ASN HB2 H 2.010 0.006 2 334 48 51 ASN HB3 H 2.235 0.012 2 335 48 51 ASN HD21 H 7.490 0.003 1 336 48 51 ASN HD22 H 6.948 0.012 1 337 48 51 ASN N N 122.626 0.042 1 338 48 51 ASN ND2 N 108.342 0.010 1 339 49 52 TYR H H 7.562 0.016 1 340 49 52 TYR HA H 4.842 0.008 1 341 49 52 TYR HB2 H 2.782 0.016 2 342 49 52 TYR HB3 H 3.415 0.013 2 343 49 52 TYR HD1 H 6.919 0.007 3 344 49 52 TYR HD2 H 6.919 0.007 3 345 49 52 TYR HE1 H 6.844 0.005 3 346 49 52 TYR HE2 H 6.844 0.005 3 347 49 52 TYR N N 114.499 0.016 1 348 50 53 CYS H H 9.356 0.011 1 349 50 53 CYS HA H 4.551 0.013 1 350 50 53 CYS HB2 H 2.447 0.013 2 351 50 53 CYS HB3 H 3.485 0.010 2 352 50 53 CYS N N 118.738 0.040 1 353 51 54 ARG H H 9.161 0.010 1 354 51 54 ARG HA H 5.022 0.017 1 355 51 54 ARG HB2 H 1.497 0.013 2 356 51 54 ARG HB3 H 1.880 0.014 2 357 51 54 ARG HD2 H 3.061 0.013 2 358 51 54 ARG HD3 H 3.637 0.010 2 359 51 54 ARG HE H 7.870 0.016 1 360 51 54 ARG HG2 H 1.164 0.017 1 361 51 54 ARG N N 123.892 0.024 1 362 51 54 ARG NE N 115.685 0.016 1 363 52 55 ASN H H 8.613 0.012 1 364 52 55 ASN HA H 5.609 0.013 1 365 52 55 ASN HB2 H 2.054 0.015 2 366 52 55 ASN HB3 H 2.787 0.015 2 367 52 55 ASN HD21 H 6.922 0.007 1 368 52 55 ASN N N 112.798 0.017 1 369 52 55 ASN ND2 N 106.218 0.048 1 370 53 56 PRO HA H 4.239 0.016 1 371 53 56 PRO HD2 H 2.427 0.007 2 372 53 56 PRO HD3 H 3.717 0.006 2 373 53 56 PRO HG2 H 1.015 0.007 2 374 53 56 PRO HG3 H 1.480 0.019 2 375 54 57 ASP H H 9.042 0.028 1 376 54 57 ASP HA H 4.665 0.015 1 377 54 57 ASP HB2 H 1.980 0.013 2 378 54 57 ASP HB3 H 3.023 0.017 2 379 54 57 ASP N N 116.160 0.047 1 380 55 58 GLY H H 8.021 0.034 1 381 55 58 GLY HA2 H 3.844 0.019 1 382 55 58 GLY N N 109.034 0.012 1 383 56 59 LYS H H 8.776 0.013 1 384 56 59 LYS HA H 4.505 0.012 1 385 56 59 LYS HB2 H 1.976 0.012 2 386 56 59 LYS HB3 H 2.550 0.016 2 387 56 59 LYS HG2 H 0.882 0.013 2 388 56 59 LYS HG3 H 1.544 0.013 2 389 56 59 LYS N N 119.384 0.031 1 390 57 60 ARG H H 8.004 0.008 1 391 57 60 ARG HA H 4.073 0.009 1 392 57 60 ARG HB2 H 1.481 0.011 2 393 57 60 ARG HB3 H 1.626 0.014 2 394 57 60 ARG HD3 H 3.085 0.008 1 395 57 60 ARG HE H 6.983 0.011 1 396 57 60 ARG HG2 H 1.700 0.009 1 397 57 60 ARG N N 116.393 0.042 1 398 57 60 ARG NE N 114.159 0.030 1 399 58 61 ALA H H 7.699 0.012 1 400 58 61 ALA HA H 4.755 0.011 1 401 58 61 ALA HB H 1.231 0.010 1 402 58 61 ALA N N 118.493 0.023 1 403 59 62 PRO HA H 4.329 0.018 1 404 59 62 PRO HB2 H 1.487 0.021 2 405 59 62 PRO HB3 H 1.874 0.018 2 406 59 62 PRO HD2 H 3.415 0.009 2 407 59 62 PRO HD3 H 3.808 0.006 2 408 59 62 PRO HG2 H 1.401 0.012 2 409 59 62 PRO HG3 H 1.987 0.006 2 410 60 63 TRP H H 9.207 0.016 1 411 60 63 TRP HA H 5.623 0.012 1 412 60 63 TRP HB2 H 3.362 0.012 1 413 60 63 TRP HB3 H 3.487 0.010 1 414 60 63 TRP HD1 H 7.890 0.007 1 415 60 63 TRP HE1 H 10.490 0.022 1 416 60 63 TRP HE3 H 7.157 0.007 1 417 60 63 TRP HH2 H 6.769 0.006 1 418 60 63 TRP HZ2 H 7.375 0.011 1 419 60 63 TRP HZ3 H 5.234 0.004 1 420 60 63 TRP N N 121.705 0.039 1 421 60 63 TRP NE1 N 130.229 0.023 1 422 61 64 CYS H H 8.569 0.010 1 423 61 64 CYS HA H 4.341 0.008 1 424 61 64 CYS HB2 H 2.956 0.036 2 425 61 64 CYS HB3 H 3.076 0.013 2 426 61 64 CYS N N 108.801 0.019 1 427 62 65 HIS H H 7.499 0.014 1 428 62 65 HIS HA H 5.721 0.017 1 429 62 65 HIS HB2 H 2.307 0.011 2 430 62 65 HIS HB3 H 3.192 0.018 2 431 62 65 HIS HD2 H 6.571 0.034 1 432 62 65 HIS HE1 H 7.361 0.011 1 433 62 65 HIS N N 119.207 0.027 1 434 63 66 THR H H 7.460 0.013 1 435 63 66 THR HA H 5.614 0.014 1 436 63 66 THR HB H 4.345 0.010 1 437 63 66 THR HG1 H 1.260 0.014 1 438 63 66 THR HG2 H 1.020 0.003 1 439 63 66 THR N N 111.832 0.020 1 440 64 67 THR H H 8.493 0.019 1 441 64 67 THR HA H 4.062 0.009 1 442 64 67 THR HB H 4.628 0.015 1 443 64 67 THR HG1 H 5.556 0.000 1 444 64 67 THR HG2 H 1.119 0.008 1 445 64 67 THR N N 104.862 0.156 1 446 65 68 ASN H H 8.857 0.031 1 447 65 68 ASN HA H 4.737 0.008 1 448 65 68 ASN HB2 H 2.431 0.017 2 449 65 68 ASN HB3 H 2.600 0.022 2 450 65 68 ASN HD21 H 6.851 0.011 1 451 65 68 ASN HD22 H 7.507 0.013 1 452 65 68 ASN N N 123.463 0.027 1 453 65 68 ASN ND2 N 112.292 0.029 1 454 66 69 SER H H 8.750 0.022 1 455 66 69 SER HA H 4.740 0.007 1 456 66 69 SER HB2 H 3.719 0.017 2 457 66 69 SER HB3 H 3.989 0.009 2 458 66 69 SER N N 117.662 0.052 1 459 67 70 GLN H H 8.457 0.016 1 460 67 70 GLN HA H 4.373 0.006 1 461 67 70 GLN HB2 H 1.934 0.015 2 462 67 70 GLN HB3 H 2.234 0.000 2 463 67 70 GLN HE21 H 6.669 0.004 1 464 67 70 GLN HE22 H 7.099 0.005 1 465 67 70 GLN HG2 H 2.351 0.017 2 466 67 70 GLN HG3 H 2.395 0.011 2 467 67 70 GLN N N 117.474 0.026 1 468 67 70 GLN NE2 N 109.707 0.134 1 469 68 71 VAL H H 7.436 0.028 1 470 68 71 VAL HA H 4.051 0.009 1 471 68 71 VAL HB H 1.508 0.013 1 472 68 71 VAL HG1 H 0.456 0.008 2 473 68 71 VAL HG2 H 0.502 0.008 2 474 68 71 VAL N N 120.461 0.035 1 475 69 72 ARG H H 8.615 0.014 1 476 69 72 ARG HA H 2.004 0.014 1 477 69 72 ARG HB2 H 1.764 0.022 1 478 69 72 ARG HD3 H 3.129 0.003 1 479 69 72 ARG HE H 7.164 0.013 1 480 69 72 ARG HG2 H 1.321 0.010 1 481 69 72 ARG N N 128.301 0.035 1 482 69 72 ARG NE N 114.701 0.007 1 483 70 73 TRP H H 7.359 0.013 1 484 70 73 TRP HA H 5.308 0.008 1 485 70 73 TRP HB2 H 2.857 0.014 1 486 70 73 TRP HB3 H 3.216 0.011 1 487 70 73 TRP HD1 H 6.723 0.007 1 488 70 73 TRP HE1 H 9.835 0.011 1 489 70 73 TRP HE3 H 6.770 0.012 1 490 70 73 TRP HH2 H 6.646 0.014 1 491 70 73 TRP HZ2 H 7.174 0.013 1 492 70 73 TRP HZ3 H 5.078 0.004 1 493 70 73 TRP N N 108.809 0.027 1 494 70 73 TRP NE1 N 129.305 0.015 1 495 71 74 GLU H H 8.576 0.016 1 496 71 74 GLU HA H 3.671 0.007 1 497 71 74 GLU HB2 H 1.777 0.013 2 498 71 74 GLU HB3 H 2.188 0.013 2 499 71 74 GLU HG2 H 2.536 0.000 2 500 71 74 GLU HG3 H 2.604 0.013 2 501 71 74 GLU N N 117.752 0.025 1 502 72 75 TYR H H 7.798 0.031 1 503 72 75 TYR HA H 5.019 0.008 1 504 72 75 TYR HB2 H 2.690 0.016 2 505 72 75 TYR HB3 H 3.371 0.020 2 506 72 75 TYR HD1 H 7.480 0.006 3 507 72 75 TYR HD2 H 7.480 0.006 3 508 72 75 TYR HE1 H 7.107 0.008 3 509 72 75 TYR HE2 H 7.107 0.008 3 510 72 75 TYR N N 117.897 0.152 1 511 73 76 CYS H H 8.726 0.012 1 512 73 76 CYS HA H 4.862 0.011 1 513 73 76 CYS HB2 H 3.075 0.018 1 514 73 76 CYS N N 116.608 0.014 1 515 74 77 LYS H H 9.595 0.020 1 516 74 77 LYS HA H 4.449 0.006 1 517 74 77 LYS HB2 H 1.394 0.013 2 518 74 77 LYS HB3 H 1.890 0.011 2 519 74 77 LYS HD2 H 1.648 0.012 1 520 74 77 LYS HE2 H 2.943 0.014 1 521 74 77 LYS HG2 H 0.658 0.010 2 522 74 77 LYS HG3 H 1.175 0.013 2 523 74 77 LYS N N 126.306 0.071 1 524 75 78 ILE H H 8.339 0.006 1 525 75 78 ILE HA H 4.512 0.005 1 526 75 78 ILE HB H 1.570 0.011 1 527 75 78 ILE HD1 H 0.301 0.006 1 528 75 78 ILE HG12 H 0.763 0.007 2 529 75 78 ILE HG13 H 1.051 0.010 2 530 75 78 ILE HG2 H 0.639 0.010 1 531 75 78 ILE N N 128.691 0.040 1 532 76 79 PRO HA H 3.980 0.016 1 533 76 79 PRO HB2 H 1.973 0.015 2 534 76 79 PRO HB3 H 2.346 0.016 2 535 76 79 PRO HD2 H 3.727 0.009 2 536 76 79 PRO HD3 H 3.816 0.013 2 537 76 79 PRO HG2 H 2.025 0.021 2 538 76 79 PRO HG3 H 2.130 0.005 2 539 77 80 SER H H 8.850 0.010 1 540 77 80 SER HA H 4.718 0.013 1 541 77 80 SER HB2 H 2.679 0.014 2 542 77 80 SER HB3 H 3.387 0.017 2 543 77 80 SER N N 122.923 0.065 1 544 78 81 CYS H H 8.670 0.014 1 545 78 81 CYS HA H 4.672 0.005 1 546 78 81 CYS HB2 H 2.632 0.014 2 547 78 81 CYS HB3 H 2.783 0.013 2 548 78 81 CYS N N 121.128 0.087 1 549 79 82 ASP H H 7.803 0.015 1 550 79 82 ASP HA H 4.245 0.009 1 551 79 82 ASP HB2 H 3.715 0.008 2 552 79 82 ASP HB3 H 3.862 0.007 2 553 79 82 ASP N N 120.307 0.138 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_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 -1 3 GLN HE21 H 7.326 0.000 1 2 -1 3 GLN HE22 H 6.653 0.000 1 3 -1 3 GLN NE2 N 112.047 0.000 1 4 1 4 CYS H H 7.932 0.000 1 5 1 4 CYS N N 115.850 0.000 1 6 2 5 LEU H H 9.318 0.000 1 7 2 5 LEU N N 121.534 0.000 1 8 3 6 LYS H H 9.085 0.000 1 9 3 6 LYS N N 130.948 0.000 1 10 5 8 THR H H 8.760 0.000 1 11 5 8 THR N N 115.801 0.000 1 12 6 9 GLY H H 8.704 0.000 1 13 6 9 GLY N N 107.609 0.000 1 14 7 10 GLU H H 8.759 0.000 1 15 7 10 GLU N N 122.721 0.000 1 16 8 11 ASN HD21 H 7.634 0.000 1 17 8 11 ASN HD22 H 6.493 0.000 1 18 8 11 ASN ND2 N 111.777 0.000 1 19 9 12 TYR H H 7.492 0.000 1 20 9 12 TYR N N 119.908 0.000 1 21 10 13 ARG H H 8.639 0.000 1 22 10 13 ARG N N 128.689 0.000 1 23 12 15 ASN H H 7.983 0.000 1 24 12 15 ASN HD21 H 7.832 0.000 1 25 12 15 ASN HD22 H 7.081 0.000 1 26 12 15 ASN N N 114.386 0.000 1 27 12 15 ASN ND2 N 111.072 0.000 1 28 13 16 VAL H H 7.441 0.000 1 29 13 16 VAL N N 121.420 0.000 1 30 14 17 ALA H H 8.685 0.000 1 31 14 17 ALA N N 131.833 0.000 1 32 15 18 VAL H H 7.401 0.000 1 33 15 18 VAL N N 117.542 0.000 1 34 16 19 THR H H 8.908 0.000 1 35 16 19 THR N N 113.983 0.000 1 36 17 20 VAL H H 8.915 0.000 1 37 17 20 VAL N N 117.352 0.000 1 38 18 21 SER H H 7.918 0.000 1 39 18 21 SER N N 113.900 0.000 1 40 19 22 GLY H H 8.046 0.000 1 41 19 22 GLY N N 107.802 0.000 1 42 20 23 HIS H H 7.111 0.000 1 43 20 23 HIS N N 119.171 0.000 1 44 21 24 THR H H 9.293 0.000 1 45 21 24 THR N N 119.913 0.000 1 46 22 25 CYS H H 7.966 0.000 1 47 22 25 CYS N N 124.049 0.000 1 48 23 26 GLN H H 9.556 0.000 1 49 23 26 GLN HE21 H 5.909 0.000 1 50 23 26 GLN HE22 H 7.587 0.000 1 51 23 26 GLN N N 127.362 0.000 1 52 23 26 GLN NE2 N 108.449 0.000 1 53 24 27 HIS H H 9.001 0.000 1 54 24 27 HIS N N 128.335 0.000 1 55 25 28 TRP H H 7.719 0.000 1 56 25 28 TRP HE1 H 11.546 0.000 1 57 25 28 TRP N N 124.418 0.000 1 58 25 28 TRP NE1 N 132.096 0.000 1 59 26 29 SER H H 8.626 0.000 1 60 26 29 SER N N 107.436 0.000 1 61 27 30 ALA H H 8.046 0.000 1 62 27 30 ALA N N 125.283 0.000 1 63 28 31 GLN H H 8.489 0.000 1 64 28 31 GLN HE21 H 7.344 0.000 1 65 28 31 GLN HE22 H 5.852 0.000 1 66 28 31 GLN N N 117.674 0.000 1 67 28 31 GLN NE2 N 112.594 0.000 1 68 29 32 THR H H 6.813 0.000 1 69 29 32 THR N N 112.136 0.000 1 70 31 34 HIS H H 8.313 0.000 1 71 31 34 HIS N N 122.008 0.000 1 72 32 35 THR H H 8.662 0.000 1 73 32 35 THR N N 116.983 0.000 1 74 33 36 HIS H H 9.619 0.000 1 75 33 36 HIS N N 122.837 0.000 1 76 34 37 ASN H H 8.833 0.000 1 77 34 37 ASN HD21 H 6.981 0.000 1 78 34 37 ASN HD22 H 7.095 0.000 1 79 34 37 ASN N N 117.567 0.000 1 80 34 37 ASN ND2 N 112.086 0.000 1 81 36 39 THR H H 7.336 0.000 1 82 36 39 THR N N 104.386 0.000 1 83 38 41 GLU H H 8.357 0.000 1 84 38 41 GLU N N 113.128 0.000 1 85 39 42 ASN H H 7.823 0.000 1 86 39 42 ASN HD21 H 6.987 0.000 1 87 39 42 ASN HD22 H 7.674 0.000 1 88 39 42 ASN N N 117.627 0.000 1 89 39 42 ASN ND2 N 110.852 0.000 1 90 40 43 PHE H H 7.545 0.000 1 91 40 43 PHE N N 116.798 0.000 1 92 43 46 LYS H H 7.332 0.000 1 93 43 46 LYS N N 117.221 0.000 1 94 44 47 ASN H H 8.075 0.000 1 95 44 47 ASN HD21 H 6.820 0.000 1 96 44 47 ASN HD22 H 7.879 0.000 1 97 44 47 ASN N N 114.751 0.000 1 98 44 47 ASN ND2 N 112.673 0.000 1 99 45 48 LEU H H 9.045 0.000 1 100 45 48 LEU N N 122.371 0.000 1 101 46 49 ASP H H 7.555 0.000 1 102 46 49 ASP N N 123.419 0.000 1 103 47 50 GLU H H 8.788 0.000 1 104 47 50 GLU N N 115.456 0.000 1 105 48 51 ASN H H 7.378 0.000 1 106 48 51 ASN HD21 H 7.504 0.000 1 107 48 51 ASN HD22 H 6.918 0.000 1 108 48 51 ASN N N 122.445 0.000 1 109 48 51 ASN ND2 N 108.176 0.000 1 110 49 52 TYR H H 7.522 0.000 1 111 49 52 TYR N N 114.379 0.000 1 112 50 53 CYS H H 9.355 0.000 1 113 50 53 CYS N N 118.619 0.000 1 114 51 54 ARG H H 9.166 0.000 1 115 51 54 ARG N N 123.898 0.000 1 116 52 55 ASN H H 8.587 0.000 1 117 52 55 ASN HD21 H 6.919 0.000 1 118 52 55 ASN N N 112.719 0.000 1 119 52 55 ASN ND2 N 106.231 0.000 1 120 54 57 ASP H H 9.033 0.000 1 121 54 57 ASP N N 116.062 0.000 1 122 55 58 GLY H H 8.023 0.000 1 123 55 58 GLY N N 108.998 0.000 1 124 56 59 LYS H H 8.777 0.000 1 125 56 59 LYS N N 119.357 0.000 1 126 57 60 ARG H H 7.993 0.000 1 127 57 60 ARG N N 116.384 0.000 1 128 58 61 ALA H H 7.696 0.000 1 129 58 61 ALA N N 118.400 0.000 1 130 60 63 TRP H H 9.228 0.000 1 131 60 63 TRP HE1 H 10.463 0.000 1 132 60 63 TRP N N 121.866 0.000 1 133 60 63 TRP NE1 N 130.031 0.000 1 134 61 64 CYS H H 8.501 0.000 1 135 61 64 CYS N N 108.828 0.000 1 136 62 65 HIS H H 7.509 0.000 1 137 62 65 HIS N N 119.378 0.000 1 138 63 66 THR H H 7.436 0.000 1 139 63 66 THR N N 111.902 0.000 1 140 64 67 THR H H 8.500 0.000 1 141 64 67 THR N N 104.276 0.000 1 142 65 68 ASN H H 8.915 0.000 1 143 65 68 ASN HD21 H 6.842 0.000 1 144 65 68 ASN HD22 H 7.497 0.000 1 145 65 68 ASN N N 123.691 0.000 1 146 65 68 ASN ND2 N 112.277 0.000 1 147 66 69 SER H H 8.738 0.000 1 148 66 69 SER N N 117.683 0.000 1 149 67 70 GLN H H 8.469 0.000 1 150 67 70 GLN HE21 H 6.673 0.000 1 151 67 70 GLN HE22 H 7.111 0.000 1 152 67 70 GLN N N 117.179 0.000 1 153 67 70 GLN NE2 N 109.663 0.000 1 154 68 71 VAL H H 7.469 0.000 1 155 68 71 VAL N N 120.880 0.000 1 156 69 72 ARG H H 8.574 0.000 1 157 69 72 ARG N N 128.191 0.000 1 158 70 73 TRP H H 7.311 0.000 1 159 70 73 TRP HE1 H 9.828 0.000 1 160 70 73 TRP N N 107.852 0.000 1 161 70 73 TRP NE1 N 129.208 0.000 1 162 71 74 GLU H H 8.563 0.000 1 163 71 74 GLU N N 117.997 0.000 1 164 72 75 TYR H H 7.638 0.000 1 165 72 75 TYR N N 118.192 0.000 1 166 73 76 CYS H H 8.728 0.000 1 167 73 76 CYS N N 116.527 0.000 1 168 74 77 LYS H H 9.565 0.000 1 169 74 77 LYS N N 126.311 0.000 1 170 75 78 ILE H H 8.305 0.000 1 171 75 78 ILE N N 128.554 0.000 1 172 77 80 SER H H 8.824 0.000 1 173 77 80 SER N N 122.860 0.000 1 174 78 81 CYS H H 8.649 0.000 1 175 78 81 CYS N N 121.146 0.000 1 176 79 82 ASP H H 7.792 0.000 1 177 79 82 ASP N N 120.266 0.000 1 stop_ save_