data_4276 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure and Dynamics of the Plasminogen Kringle 2-AMCHA Complex: 3/1-Helix in Homologous Domains ; _BMRB_accession_number 4276 _BMRB_flat_file_name bmr4276.str _Entry_type original _Submission_date 1998-11-27 _Accession_date 1998-11-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marti D. N. . 2 Schaller J. . . 3 Llinas M. . . 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" 512 "13C chemical shifts" 81 "15N chemical shifts" 89 "coupling constants" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-06-17 original BMRB . stop_ _Original_release_date 1998-11-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and dynamics of the plasminogen kringle 2-AMCHA complex: 3(1)-helix in homologous domains ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20093118 _PubMed_ID 10625440 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marti D. N. . 2 Schaller J. . . 3 Llinas M. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 38 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15741 _Page_last 15755 _Year 1999 _Details . loop_ _Keyword FIBRINOLYSIS 'KRINGLE 2' 'LYSINE-BINDING DOMAIN' PLASMINOGEN 'SERINE PROTEASE' stop_ save_ ################################## # Molecular system description # ################################## save_system_Pgn _Saveframe_category molecular_system _Mol_system_name Plasminogen _Abbreviation_common Pgn _Enzyme_commission_number 3.4.21.7 loop_ _Mol_system_component_name _Mol_label Pgn $Pgn 'TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID' $AMH stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'Serine Protease' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Pgn _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Plasminogen _Name_variant 'C181T, E182S, C188G' _Abbreviation_common Pgn _Molecular_mass 9631 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; TSEECMHGSGENYDGKISKT MSGLECQAWDSQSPHAHGYI PSKFPNKNLKKNYCRNPDRE LRPWCFTTDPNKRWELCDIP RCT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 THR 2 -3 SER 3 -2 GLU 4 -1 GLU 5 1 CYS 6 2 MET 7 3 HIS 8 4 GLY 9 5 SER 10 6 GLY 11 7 GLU 12 8 ASN 13 9 TYR 14 10 ASP 15 11 GLY 16 12 LYS 17 13 ILE 18 14 SER 19 15 LYS 20 16 THR 21 17 MET 22 18 SER 23 19 GLY 24 20 LEU 25 21 GLU 26 22 CYS 27 23 GLN 28 24 ALA 29 25 TRP 30 26 ASP 31 27 SER 32 28 GLN 33 29 SER 34 30 PRO 35 31 HIS 36 32 ALA 37 33 HIS 38 34 GLY 39 36 TYR 40 37 ILE 41 38 PRO 42 39 SER 43 40 LYS 44 41 PHE 45 42 PRO 46 43 ASN 47 44 LYS 48 45 ASN 49 46 LEU 50 47 LYS 51 48 LYS 52 49 ASN 53 50 TYR 54 51 CYS 55 52 ARG 56 53 ASN 57 54 PRO 58 55 ASP 59 56 ARG 60 57 GLU 61 58 LEU 62 59 ARG 63 61 PRO 64 62 TRP 65 63 CYS 66 64 PHE 67 65 THR 68 66 THR 69 67 ASP 70 68 PRO 71 69 ASN 72 70 LYS 73 71 ARG 74 72 TRP 75 73 GLU 76 74 LEU 77 75 CYS 78 76 ASP 79 77 ILE 80 78 PRO 81 79 ARG 82 80 CYS 83 81 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_AMH _Saveframe_category ligand _Mol_type non-polymer _Name_common "AMH (TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID)" _BMRB_code . _PDB_code AMH _Molecular_mass 157.210 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 11:56:20 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? N N N . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? H1 H1 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H4 H4 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HO2 HO2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 C6 ? ? SING C1 C8 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 C7 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 N ? ? SING C7 H71 ? ? SING C7 H72 ? ? DOUB C8 O1 ? ? SING C8 O2 ? ? SING N HN1 ? ? SING N HN2 ? ? SING O2 HO2 ? ? 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 $Pgn 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_type _Vector_name $Pgn 'recombinant technology' Escherichia coli . BL21 plasmid pQE-8 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 $Pgn 2.7 mM . $AMH 8.1 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pgn 2.7 mM [U-15N] $AMH 8.1 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pgn 1.2 mM '[U-15N; U-13C]' $AMH 3.6 mM . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 95.0 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label . save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_3D-NOESY_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-NOESY HSQC' _Sample_label . save_ save_3D-TOCSY_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-TOCSY HSQC' _Sample_label . save_ save_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HCC(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCC(CO)NH _Sample_label . save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.1 0.1 n/a temperature 310 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label COSY NOESY TOCSY stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Pgn _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 THR HA H 4.00 0.01 1 2 . 1 THR HB H 4.28 0.01 1 3 . 1 THR HG2 H 1.35 0.01 1 4 . 2 SER HA H 4.55 0.01 1 5 . 2 SER HB2 H 3.89 0.01 1 6 . 2 SER HB3 H 3.89 0.01 1 7 . 2 SER CA C 56.51 0.05 1 8 . 3 GLU H H 8.60 0.01 1 9 . 3 GLU HA H 4.37 0.01 1 10 . 3 GLU HB2 H 2.19 0.01 2 11 . 3 GLU HB3 H 2.04 0.01 2 12 . 3 GLU HG2 H 2.37 0.01 1 13 . 3 GLU HG3 H 2.37 0.01 1 14 . 3 GLU CA C 54.85 0.05 1 15 . 3 GLU N N 122.22 0.05 1 16 . 4 GLU H H 8.49 0.01 1 17 . 4 GLU HA H 4.82 0.01 1 18 . 4 GLU HB2 H 2.24 0.01 2 19 . 4 GLU HB3 H 1.79 0.01 2 20 . 4 GLU HG2 H 2.35 0.01 1 21 . 4 GLU HG3 H 2.35 0.01 1 22 . 4 GLU CA C 53.41 0.05 1 23 . 4 GLU N N 122.29 0.05 1 24 . 5 CYS H H 7.88 0.01 1 25 . 5 CYS HA H 5.00 0.01 1 26 . 5 CYS HB2 H 2.94 0.01 1 27 . 5 CYS HB3 H 3.11 0.01 1 28 . 5 CYS CA C 51.90 0.05 1 29 . 5 CYS N N 114.16 0.05 1 30 . 6 MET H H 9.36 0.01 1 31 . 6 MET HA H 5.00 0.01 1 32 . 6 MET HB2 H 1.61 0.01 1 33 . 6 MET HB3 H 1.85 0.01 1 34 . 6 MET HG2 H 2.31 0.01 2 35 . 6 MET HG3 H 2.13 0.01 2 36 . 6 MET HE H 2.13 0.01 1 37 . 6 MET CA C 51.85 0.05 1 38 . 6 MET N N 117.18 0.05 1 39 . 7 HIS H H 9.59 0.01 1 40 . 7 HIS HA H 4.92 0.01 1 41 . 7 HIS HB2 H 3.17 0.01 1 42 . 7 HIS HB3 H 3.30 0.01 1 43 . 7 HIS HD2 H 8.17 0.01 1 44 . 7 HIS HE1 H 8.49 0.01 1 45 . 7 HIS CA C 52.78 0.05 1 46 . 7 HIS N N 123.56 0.05 1 47 . 8 GLY H H 9.21 0.01 1 48 . 8 GLY HA2 H 4.13 0.01 2 49 . 8 GLY HA3 H 3.88 0.01 2 50 . 8 GLY CA C 45.83 0.05 1 51 . 8 GLY N N 114.82 0.05 1 52 . 9 SER H H 8.97 0.01 1 53 . 9 SER HA H 4.71 0.01 1 54 . 9 SER HB2 H 3.99 0.01 1 55 . 9 SER HB3 H 3.99 0.01 1 56 . 9 SER CA C 55.99 0.05 1 57 . 9 SER N N 121.35 0.05 1 58 . 10 GLY H H 9.01 0.01 1 59 . 10 GLY HA2 H 4.16 0.01 2 60 . 10 GLY HA3 H 3.97 0.01 2 61 . 10 GLY CA C 45.79 0.05 1 62 . 10 GLY N N 108.11 0.05 1 63 . 11 GLU H H 9.47 0.01 1 64 . 11 GLU HA H 4.25 0.01 1 65 . 11 GLU HB2 H 2.10 0.01 1 66 . 11 GLU HB3 H 2.10 0.01 1 67 . 11 GLU HG2 H 2.36 0.01 1 68 . 11 GLU HG3 H 2.36 0.01 1 69 . 11 GLU CA C 58.60 0.05 1 70 . 11 GLU N N 122.62 0.05 1 71 . 12 ASN H H 8.36 0.01 1 72 . 12 ASN HA H 5.03 0.01 1 73 . 12 ASN HB2 H 2.97 0.01 1 74 . 12 ASN HB3 H 2.83 0.01 1 75 . 12 ASN HD21 H 7.63 0.01 1 76 . 12 ASN HD22 H 6.87 0.01 1 77 . 12 ASN CA C 49.83 0.05 1 78 . 12 ASN N N 112.33 0.05 1 79 . 12 ASN ND2 N 112.14 0.05 1 80 . 13 TYR H H 7.55 0.01 1 81 . 13 TYR HA H 4.46 0.01 1 82 . 13 TYR HB2 H 3.15 0.01 2 83 . 13 TYR HB3 H 3.08 0.01 2 84 . 13 TYR HD1 H 7.22 0.01 1 85 . 13 TYR HD2 H 7.22 0.01 1 86 . 13 TYR HE1 H 6.81 0.01 1 87 . 13 TYR HE2 H 6.81 0.01 1 88 . 13 TYR CA C 58.12 0.05 1 89 . 13 TYR N N 120.88 0.05 1 90 . 14 ASP H H 8.63 0.01 1 91 . 14 ASP HA H 4.61 0.01 1 92 . 14 ASP HB2 H 2.43 0.01 2 93 . 14 ASP HB3 H 2.36 0.01 2 94 . 14 ASP CA C 50.25 0.05 1 95 . 14 ASP N N 128.94 0.05 1 96 . 15 GLY H H 4.57 0.01 1 97 . 15 GLY HA2 H 4.10 0.01 2 98 . 15 GLY HA3 H 3.74 0.01 2 99 . 15 GLY CA C 42.76 0.05 1 100 . 15 GLY N N 104.20 0.05 1 101 . 16 LYS H H 9.30 0.01 1 102 . 16 LYS HA H 3.33 0.01 1 103 . 16 LYS HB2 H 1.35 0.01 1 104 . 16 LYS HB3 H 1.65 0.01 1 105 . 16 LYS HG2 H 1.09 0.01 2 106 . 16 LYS HG3 H 0.70 0.01 2 107 . 16 LYS HD2 H 1.57 0.01 1 108 . 16 LYS HD3 H 1.57 0.01 1 109 . 16 LYS HE2 H 2.96 0.01 1 110 . 16 LYS HE3 H 2.96 0.01 1 111 . 16 LYS CA C 53.42 0.05 1 112 . 16 LYS N N 117.18 0.05 1 113 . 17 ILE H H 7.58 0.01 1 114 . 17 ILE HA H 4.01 0.01 1 115 . 17 ILE HB H 1.99 0.01 1 116 . 17 ILE HG12 H 1.72 0.01 2 117 . 17 ILE HG13 H 1.24 0.01 2 118 . 17 ILE HG2 H 1.26 0.01 1 119 . 17 ILE HD1 H 1.02 0.01 1 120 . 17 ILE CA C 62.28 0.05 1 121 . 17 ILE N N 122.26 0.05 1 122 . 18 SER H H 8.77 0.01 1 123 . 18 SER HA H 5.16 0.01 1 124 . 18 SER HB2 H 3.54 0.01 2 125 . 18 SER HB3 H 4.45 0.01 2 126 . 18 SER CA C 55.66 0.05 1 127 . 18 SER N N 121.88 0.05 1 128 . 19 LYS H H 7.20 0.01 1 129 . 19 LYS HA H 5.52 0.01 1 130 . 19 LYS HB2 H 1.64 0.01 2 131 . 19 LYS HB3 H 1.55 0.01 2 132 . 19 LYS HG2 H 1.41 0.01 1 133 . 19 LYS HG3 H 1.41 0.01 1 134 . 19 LYS HE2 H 3.02 0.01 1 135 . 19 LYS HE3 H 3.02 0.01 1 136 . 19 LYS CA C 51.73 0.05 1 137 . 19 LYS N N 119.13 0.05 1 138 . 20 THR H H 9.09 0.01 1 139 . 20 THR HA H 4.65 0.01 1 140 . 20 THR HB H 4.53 0.01 1 141 . 20 THR HG1 H 5.99 0.01 1 142 . 20 THR HG2 H 1.24 0.01 1 143 . 20 THR CA C 59.11 0.05 1 144 . 20 THR N N 110.71 0.05 1 145 . 21 MET H H 9.25 0.01 1 146 . 21 MET HA H 4.16 0.01 1 147 . 21 MET HB2 H 2.14 0.01 1 148 . 21 MET HB3 H 1.71 0.01 1 149 . 21 MET HG2 H 2.59 0.01 2 150 . 21 MET HG3 H 2.35 0.01 2 151 . 21 MET HE H 2.02 0.01 1 152 . 21 MET CA C 56.78 0.05 1 153 . 21 MET N N 117.23 0.05 1 154 . 22 SER H H 7.78 0.01 1 155 . 22 SER HA H 4.57 0.01 1 156 . 22 SER HB2 H 4.06 0.01 2 157 . 22 SER HB3 H 3.88 0.01 2 158 . 22 SER CA C 57.01 0.05 1 159 . 22 SER N N 112.77 0.05 1 160 . 23 GLY H H 8.15 0.01 1 161 . 23 GLY HA2 H 4.30 0.01 2 162 . 23 GLY HA3 H 3.52 0.01 2 163 . 23 GLY CA C 43.17 0.05 1 164 . 23 GLY N N 109.92 0.05 1 165 . 24 LEU H H 7.15 0.01 1 166 . 24 LEU HA H 4.35 0.01 1 167 . 24 LEU HB2 H 1.20 0.01 1 168 . 24 LEU HB3 H 1.31 0.01 1 169 . 24 LEU HG H 1.58 0.01 1 170 . 24 LEU HD1 H 0.90 0.01 1 171 . 24 LEU HD2 H 0.90 0.01 1 172 . 24 LEU CA C 52.13 0.05 1 173 . 24 LEU N N 119.87 0.05 1 174 . 25 GLU H H 8.66 0.01 1 175 . 25 GLU HA H 4.50 0.01 1 176 . 25 GLU HB2 H 2.07 0.01 1 177 . 25 GLU HB3 H 2.00 0.01 1 178 . 25 GLU HG2 H 2.44 0.01 1 179 . 25 GLU HG3 H 2.44 0.01 1 180 . 25 GLU CA C 54.54 0.05 1 181 . 25 GLU N N 121.61 0.05 1 182 . 26 CYS H H 8.50 0.01 1 183 . 26 CYS HA H 4.84 0.01 1 184 . 26 CYS HB2 H 3.24 0.01 1 185 . 26 CYS HB3 H 2.72 0.01 1 186 . 26 CYS CA C 53.10 0.05 1 187 . 26 CYS N N 124.61 0.05 1 188 . 27 GLN H H 9.63 0.01 1 189 . 27 GLN HA H 3.90 0.01 1 190 . 27 GLN HB2 H 1.78 0.01 1 191 . 27 GLN HB3 H 1.25 0.01 1 192 . 27 GLN HG2 H 2.47 0.01 2 193 . 27 GLN HG3 H 2.25 0.01 2 194 . 27 GLN HE21 H 6.19 0.01 1 195 . 27 GLN HE22 H 7.69 0.01 1 196 . 27 GLN CA C 53.25 0.05 1 197 . 27 GLN N N 126.92 0.05 1 198 . 27 GLN NE2 N 110.02 0.05 1 199 . 28 ALA H H 8.71 0.01 1 200 . 28 ALA HA H 4.08 0.01 1 201 . 28 ALA HB H 1.35 0.01 1 202 . 28 ALA CA C 50.53 0.05 1 203 . 28 ALA N N 128.18 0.05 1 204 . 29 TRP H H 7.71 0.01 1 205 . 29 TRP HA H 4.26 0.01 1 206 . 29 TRP HB2 H 2.97 0.01 1 207 . 29 TRP HB3 H 3.77 0.01 1 208 . 29 TRP HD1 H 7.13 0.01 1 209 . 29 TRP HE1 H 11.42 0.01 1 210 . 29 TRP HE3 H 7.89 0.01 1 211 . 29 TRP HZ2 H 7.47 0.01 1 212 . 29 TRP HZ3 H 6.46 0.01 1 213 . 29 TRP HH2 H 4.94 0.01 1 214 . 29 TRP CA C 57.67 0.05 1 215 . 29 TRP N N 122.56 0.05 1 216 . 29 TRP NE1 N 130.62 0.05 1 217 . 30 ASP H H 8.66 0.01 1 218 . 30 ASP HA H 4.67 0.01 1 219 . 30 ASP HB2 H 2.89 0.01 2 220 . 30 ASP HB3 H 2.71 0.01 2 221 . 30 ASP CA C 52.13 0.05 1 222 . 30 ASP N N 112.22 0.05 1 223 . 31 SER H H 8.01 0.01 1 224 . 31 SER HA H 4.75 0.01 1 225 . 31 SER HB2 H 3.98 0.01 1 226 . 31 SER HB3 H 4.17 0.01 1 227 . 31 SER CA C 54.73 0.05 1 228 . 31 SER N N 113.87 0.05 1 229 . 32 GLN H H 8.36 0.01 1 230 . 32 GLN HA H 4.45 0.01 1 231 . 32 GLN HB2 H 1.51 0.01 1 232 . 32 GLN HB3 H 2.66 0.01 1 233 . 32 GLN HG2 H 2.28 0.01 2 234 . 32 GLN HG3 H 2.15 0.01 2 235 . 32 GLN HE21 H 7.77 0.01 1 236 . 32 GLN HE22 H 6.03 0.01 1 237 . 32 GLN CA C 51.92 0.05 1 238 . 32 GLN N N 122.59 0.05 1 239 . 32 GLN NE2 N 114.76 0.05 1 240 . 33 SER H H 7.74 0.01 1 241 . 33 SER HA H 4.52 0.01 1 242 . 33 SER HB2 H 3.54 0.01 1 243 . 33 SER HB3 H 3.54 0.01 1 244 . 33 SER CA C 52.78 0.05 1 245 . 33 SER N N 112.26 0.05 1 246 . 34 PRO HA H 4.54 0.01 1 247 . 34 PRO HB2 H 1.23 0.01 1 248 . 34 PRO HB3 H 2.21 0.01 1 249 . 34 PRO HG2 H 1.56 0.01 2 250 . 34 PRO HG3 H 1.33 0.01 2 251 . 34 PRO HD2 H 3.90 0.01 2 252 . 34 PRO HD3 H 3.29 0.01 2 253 . 34 PRO CA C 62.04 0.05 1 254 . 35 HIS H H 8.66 0.01 1 255 . 35 HIS HA H 4.89 0.01 1 256 . 35 HIS HB2 H 3.14 0.01 2 257 . 35 HIS HB3 H 2.88 0.01 2 258 . 35 HIS HD2 H 8.56 0.01 1 259 . 35 HIS HE1 H 7.40 0.01 1 260 . 35 HIS CA C 53.45 0.05 1 261 . 35 HIS N N 120.88 0.05 1 262 . 36 ALA H H 8.73 0.01 1 263 . 36 ALA HA H 4.55 0.01 1 264 . 36 ALA HB H 1.48 0.01 1 265 . 36 ALA CA C 49.63 0.05 1 266 . 36 ALA N N 128.18 0.05 1 267 . 37 HIS H H 9.28 0.01 1 268 . 37 HIS HA H 4.81 0.01 1 269 . 37 HIS HB2 H 3.06 0.01 1 270 . 37 HIS HB3 H 2.20 0.01 1 271 . 37 HIS HD2 H 6.84 0.01 1 272 . 37 HIS HE1 H 8.34 0.01 1 273 . 37 HIS CA C 54.13 0.05 1 274 . 37 HIS N N 120.68 0.05 1 275 . 38 GLY H H 8.81 0.01 1 276 . 38 GLY HA2 H 4.54 0.01 2 277 . 38 GLY HA3 H 3.70 0.01 2 278 . 38 GLY CA C 42.79 0.05 1 279 . 38 GLY N N 105.86 0.05 1 280 . 39 TYR H H 7.89 0.01 1 281 . 39 TYR HA H 4.69 0.01 1 282 . 39 TYR HB2 H 3.85 0.01 2 283 . 39 TYR HB3 H 3.19 0.01 2 284 . 39 TYR HD1 H 7.02 0.01 1 285 . 39 TYR HD2 H 7.02 0.01 1 286 . 39 TYR HE1 H 6.89 0.01 1 287 . 39 TYR HE2 H 6.89 0.01 1 288 . 40 ILE H H 6.99 0.01 1 289 . 40 ILE HA H 4.61 0.01 1 290 . 40 ILE HB H 1.80 0.01 1 291 . 40 ILE HG12 H 1.47 0.01 2 292 . 40 ILE HG13 H 1.20 0.01 2 293 . 40 ILE HG2 H 1.04 0.01 1 294 . 40 ILE HD1 H 0.88 0.01 1 295 . 40 ILE CA C 56.43 0.05 1 296 . 40 ILE N N 116.17 0.05 1 297 . 41 PRO HA H 4.21 0.01 1 298 . 41 PRO HB2 H 2.14 0.01 1 299 . 41 PRO HB3 H 2.60 0.01 1 300 . 41 PRO HG2 H 2.31 0.01 2 301 . 41 PRO HG3 H 2.23 0.01 2 302 . 41 PRO HD2 H 3.92 0.01 1 303 . 41 PRO HD3 H 3.92 0.01 1 304 . 41 PRO CA C 64.97 0.05 1 305 . 42 SER H H 8.08 0.01 1 306 . 42 SER HA H 4.15 0.01 1 307 . 42 SER HB2 H 3.94 0.01 1 308 . 42 SER HB3 H 3.94 0.01 1 309 . 42 SER CA C 58.48 0.05 1 310 . 42 SER N N 108.24 0.05 1 311 . 43 LYS H H 7.90 0.01 1 312 . 43 LYS HA H 4.19 0.01 1 313 . 43 LYS HB2 H 1.79 0.01 1 314 . 43 LYS HB3 H 1.61 0.01 1 315 . 43 LYS HG2 H 1.34 0.01 2 316 . 43 LYS HG3 H 1.11 0.01 2 317 . 43 LYS HE2 H 2.93 0.01 1 318 . 43 LYS HE3 H 2.93 0.01 1 319 . 43 LYS CA C 54.66 0.05 1 320 . 43 LYS N N 120.07 0.05 1 321 . 44 PHE H H 7.39 0.01 1 322 . 44 PHE HA H 5.02 0.01 1 323 . 44 PHE HB2 H 2.68 0.01 1 324 . 44 PHE HB3 H 3.04 0.01 1 325 . 44 PHE HD1 H 7.36 0.01 1 326 . 44 PHE HD2 H 7.36 0.01 1 327 . 44 PHE HE1 H 7.50 0.01 1 328 . 44 PHE HE2 H 7.50 0.01 1 329 . 44 PHE HZ H 7.19 0.01 1 330 . 44 PHE CA C 53.34 0.05 1 331 . 44 PHE N N 116.51 0.05 1 332 . 45 PRO HA H 4.48 0.01 1 333 . 45 PRO HB2 H 2.31 0.01 1 334 . 45 PRO HB3 H 2.31 0.01 1 335 . 45 PRO HG2 H 2.04 0.01 2 336 . 45 PRO HG3 H 1.95 0.01 2 337 . 45 PRO HD2 H 3.58 0.01 2 338 . 45 PRO HD3 H 3.30 0.01 2 339 . 45 PRO CA C 63.31 0.05 1 340 . 46 ASN H H 8.57 0.01 1 341 . 46 ASN HA H 4.83 0.01 1 342 . 46 ASN HB2 H 2.97 0.01 1 343 . 46 ASN HB3 H 2.97 0.01 1 344 . 46 ASN HD21 H 7.60 0.01 1 345 . 46 ASN HD22 H 7.02 0.01 1 346 . 46 ASN CA C 51.54 0.05 1 347 . 46 ASN N N 113.48 0.05 1 348 . 46 ASN ND2 N 112.12 0.05 1 349 . 47 LYS H H 7.62 0.01 1 350 . 47 LYS HA H 4.52 0.01 1 351 . 47 LYS HB2 H 1.87 0.01 2 352 . 47 LYS HB3 H 1.82 0.01 2 353 . 47 LYS HG2 H 1.56 0.01 2 354 . 47 LYS HG3 H 1.48 0.01 2 355 . 47 LYS HD2 H 1.71 0.01 1 356 . 47 LYS HD3 H 1.71 0.01 1 357 . 47 LYS HE2 H 3.17 0.01 2 358 . 47 LYS HE3 H 3.06 0.01 2 359 . 47 LYS CA C 52.39 0.05 1 360 . 47 LYS N N 115.84 0.05 1 361 . 48 ASN H H 8.01 0.01 1 362 . 48 ASN HA H 4.33 0.01 1 363 . 48 ASN HB2 H 3.11 0.01 1 364 . 48 ASN HB3 H 2.80 0.01 1 365 . 48 ASN HD21 H 7.81 0.01 1 366 . 48 ASN HD22 H 6.87 0.01 1 367 . 48 ASN CA C 51.94 0.05 1 368 . 48 ASN N N 115.03 0.05 1 369 . 48 ASN ND2 N 112.91 0.05 1 370 . 49 LEU H H 8.72 0.01 1 371 . 49 LEU HA H 3.46 0.01 1 372 . 49 LEU HB2 H 1.65 0.01 1 373 . 49 LEU HB3 H 0.49 0.01 1 374 . 49 LEU HG H 1.04 0.01 1 375 . 49 LEU HD1 H -0.85 0.01 2 376 . 49 LEU HD2 H 0.48 0.01 2 377 . 49 LEU CA C 52.32 0.05 1 378 . 49 LEU N N 120.83 0.05 1 379 . 50 LYS H H 6.99 0.01 1 380 . 50 LYS HA H 4.36 0.01 1 381 . 50 LYS HB2 H 1.79 0.01 1 382 . 50 LYS HB3 H 1.69 0.01 1 383 . 50 LYS HG2 H 1.41 0.01 2 384 . 50 LYS HG3 H 1.33 0.01 2 385 . 50 LYS HE2 H 3.02 0.01 1 386 . 50 LYS HE3 H 3.02 0.01 1 387 . 50 LYS CA C 52.87 0.05 1 388 . 50 LYS N N 123.56 0.05 1 389 . 51 LYS H H 8.72 0.01 1 390 . 51 LYS HA H 3.75 0.01 1 391 . 51 LYS HB2 H 0.83 0.01 1 392 . 51 LYS HB3 H 1.14 0.01 1 393 . 51 LYS HG2 H 1.41 0.01 2 394 . 51 LYS HG3 H 1.29 0.01 2 395 . 51 LYS HD2 H 1.67 0.01 1 396 . 51 LYS HD3 H 1.67 0.01 1 397 . 51 LYS HE2 H 3.02 0.01 1 398 . 51 LYS HE3 H 3.02 0.01 1 399 . 51 LYS CA C 54.46 0.05 1 400 . 51 LYS N N 117.85 0.05 1 401 . 52 ASN H H 7.60 0.01 1 402 . 52 ASN HA H 4.67 0.01 1 403 . 52 ASN HB2 H 2.46 0.01 2 404 . 52 ASN HB3 H 1.92 0.01 2 405 . 52 ASN HD21 H 7.71 0.01 1 406 . 52 ASN HD22 H 7.12 0.01 1 407 . 52 ASN CA C 49.15 0.05 1 408 . 52 ASN N N 122.97 0.05 1 409 . 52 ASN ND2 N 110.13 0.05 1 410 . 53 TYR H H 7.58 0.01 1 411 . 53 TYR HA H 4.91 0.01 1 412 . 53 TYR HB2 H 2.84 0.01 1 413 . 53 TYR HB3 H 3.34 0.01 1 414 . 53 TYR HD1 H 6.92 0.01 1 415 . 53 TYR HD2 H 6.92 0.01 1 416 . 53 TYR HE1 H 6.81 0.01 1 417 . 53 TYR HE2 H 6.81 0.01 1 418 . 53 TYR CA C 52.43 0.05 1 419 . 53 TYR N N 114.63 0.05 1 420 . 54 CYS H H 9.11 0.01 1 421 . 54 CYS HA H 4.50 0.01 1 422 . 54 CYS HB2 H 3.40 0.01 1 423 . 54 CYS HB3 H 2.43 0.01 1 424 . 54 CYS CA C 57.87 0.05 1 425 . 54 CYS N N 118.70 0.05 1 426 . 55 ARG H H 9.33 0.01 1 427 . 55 ARG HA H 4.94 0.01 1 428 . 55 ARG HB2 H 1.28 0.01 1 429 . 55 ARG HB3 H 1.50 0.01 1 430 . 55 ARG HG2 H 1.94 0.01 1 431 . 55 ARG HG3 H 1.94 0.01 1 432 . 55 ARG HD2 H 3.71 0.01 2 433 . 55 ARG HD3 H 3.09 0.01 2 434 . 55 ARG HE H 7.89 0.01 1 435 . 55 ARG CA C 51.28 0.05 1 436 . 55 ARG N N 123.18 0.05 1 437 . 55 ARG NE N 88.29 0.05 1 438 . 56 ASN H H 8.79 0.01 1 439 . 56 ASN HA H 5.38 0.01 1 440 . 56 ASN HB2 H 3.14 0.01 1 441 . 56 ASN HB3 H 1.89 0.01 1 442 . 56 ASN HD21 H 6.81 0.01 1 443 . 56 ASN HD22 H 6.99 0.01 1 444 . 56 ASN CA C 46.84 0.05 1 445 . 56 ASN N N 113.15 0.05 1 446 . 56 ASN ND2 N 104.56 0.05 1 447 . 57 PRO HA H 4.55 0.01 1 448 . 57 PRO HB2 H 1.65 0.01 1 449 . 57 PRO HB3 H 1.77 0.01 1 450 . 57 PRO HG2 H 1.48 0.01 2 451 . 57 PRO HG3 H 1.00 0.01 2 452 . 57 PRO HD2 H 3.63 0.01 2 453 . 57 PRO HD3 H 2.43 0.01 2 454 . 57 PRO CA C 61.49 0.05 1 455 . 58 ASP H H 8.92 0.01 1 456 . 58 ASP HA H 4.80 0.01 1 457 . 58 ASP HB2 H 3.08 0.01 1 458 . 58 ASP HB3 H 2.48 0.01 1 459 . 58 ASP CA C 51.16 0.05 1 460 . 58 ASP N N 120.48 0.05 1 461 . 59 ARG H H 8.53 0.01 1 462 . 59 ARG HA H 3.77 0.01 1 463 . 59 ARG HB2 H 1.98 0.01 2 464 . 59 ARG HB3 H 1.92 0.01 2 465 . 59 ARG HG2 H 1.54 0.01 1 466 . 59 ARG HG3 H 1.54 0.01 1 467 . 59 ARG HD2 H 3.19 0.01 1 468 . 59 ARG HD3 H 3.19 0.01 1 469 . 59 ARG HE H 7.22 0.01 1 470 . 59 ARG CA C 55.57 0.05 1 471 . 59 ARG N N 117.52 0.05 1 472 . 59 ARG NE N 85.11 0.05 1 473 . 60 GLU H H 9.26 0.01 1 474 . 60 GLU HA H 4.16 0.01 1 475 . 60 GLU HB2 H 2.24 0.01 1 476 . 60 GLU HB3 H 2.24 0.01 1 477 . 60 GLU HG2 H 2.59 0.01 1 478 . 60 GLU HG3 H 2.59 0.01 1 479 . 60 GLU CA C 52.91 0.05 1 480 . 60 GLU N N 120.71 0.05 1 481 . 61 LEU H H 9.59 0.01 1 482 . 61 LEU HA H 4.06 0.01 1 483 . 61 LEU HB2 H 1.69 0.01 1 484 . 61 LEU HB3 H 1.77 0.01 1 485 . 61 LEU HG H 1.87 0.01 1 486 . 61 LEU HD1 H 0.97 0.01 2 487 . 61 LEU HD2 H 1.02 0.01 2 488 . 61 LEU CA C 56.50 0.05 1 489 . 61 LEU N N 124.01 0.05 1 490 . 62 ARG H H 7.46 0.01 1 491 . 62 ARG HA H 4.92 0.01 1 492 . 62 ARG HB2 H 2.18 0.01 1 493 . 62 ARG HB3 H 1.83 0.01 1 494 . 62 ARG HG2 H 1.65 0.01 1 495 . 62 ARG HG3 H 1.65 0.01 1 496 . 62 ARG HD2 H 3.35 0.01 1 497 . 62 ARG HD3 H 3.35 0.01 1 498 . 62 ARG HE H 7.35 0.01 1 499 . 62 ARG CA C 51.69 0.05 1 500 . 62 ARG N N 108.81 0.05 1 501 . 62 ARG NE N 84.80 0.05 1 502 . 63 PRO HA H 4.15 0.01 1 503 . 63 PRO HB2 H 1.40 0.01 1 504 . 63 PRO HB3 H 1.78 0.01 1 505 . 63 PRO HG2 H 2.03 0.01 2 506 . 63 PRO HG3 H 1.63 0.01 2 507 . 63 PRO HD2 H 4.07 0.01 2 508 . 63 PRO HD3 H 3.22 0.01 2 509 . 63 PRO CA C 61.58 0.05 1 510 . 64 TRP H H 8.81 0.01 1 511 . 64 TRP HA H 5.51 0.01 1 512 . 64 TRP HB2 H 3.65 0.01 1 513 . 64 TRP HB3 H 3.40 0.01 1 514 . 64 TRP HD1 H 7.44 0.01 1 515 . 64 TRP HE1 H 11.01 0.01 1 516 . 64 TRP HE3 H 6.92 0.01 1 517 . 64 TRP HZ2 H 6.54 0.01 1 518 . 64 TRP HZ3 H 4.90 0.01 1 519 . 64 TRP HH2 H 6.00 0.01 1 520 . 64 TRP CA C 53.96 0.05 1 521 . 64 TRP N N 119.20 0.05 1 522 . 64 TRP NE1 N 129.39 0.05 1 523 . 65 CYS H H 8.40 0.01 1 524 . 65 CYS HA H 4.39 0.01 1 525 . 65 CYS HB2 H 3.43 0.01 1 526 . 65 CYS HB3 H 2.91 0.01 1 527 . 65 CYS CA C 53.74 0.05 1 528 . 65 CYS N N 109.38 0.05 1 529 . 66 PHE H H 8.06 0.01 1 530 . 66 PHE HA H 5.42 0.01 1 531 . 66 PHE HB2 H 2.39 0.01 1 532 . 66 PHE HB3 H 2.94 0.01 1 533 . 66 PHE HD1 H 6.93 0.01 1 534 . 66 PHE HD2 H 6.93 0.01 1 535 . 66 PHE HE1 H 7.13 0.01 1 536 . 66 PHE HE2 H 7.13 0.01 1 537 . 66 PHE HZ H 7.58 0.01 1 538 . 66 PHE CA C 57.51 0.05 1 539 . 66 PHE N N 120.16 0.05 1 540 . 67 THR H H 7.84 0.01 1 541 . 67 THR HA H 5.46 0.01 1 542 . 67 THR HB H 4.34 0.01 1 543 . 67 THR HG1 H 6.12 0.01 1 544 . 67 THR HG2 H 1.01 0.01 1 545 . 67 THR CA C 59.31 0.05 1 546 . 67 THR N N 111.41 0.05 1 547 . 68 THR H H 8.15 0.01 1 548 . 68 THR HA H 4.05 0.01 1 549 . 68 THR HB H 4.56 0.01 1 550 . 68 THR HG2 H 1.17 0.01 1 551 . 68 THR CA C 60.61 0.05 1 552 . 68 THR N N 104.68 0.05 1 553 . 69 ASP H H 8.95 0.01 1 554 . 69 ASP HA H 4.97 0.01 1 555 . 69 ASP HB2 H 2.63 0.01 1 556 . 69 ASP HB3 H 3.04 0.01 1 557 . 69 ASP CA C 49.39 0.05 1 558 . 69 ASP N N 125.24 0.05 1 559 . 70 PRO HA H 3.95 0.01 1 560 . 70 PRO HB2 H 1.93 0.01 1 561 . 70 PRO HB3 H 2.33 0.01 1 562 . 70 PRO HG2 H 2.06 0.01 2 563 . 70 PRO HG3 H 1.93 0.01 2 564 . 70 PRO HD2 H 4.15 0.01 2 565 . 70 PRO HD3 H 3.96 0.01 2 566 . 70 PRO CA C 62.84 0.05 1 567 . 71 ASN H H 8.93 0.01 1 568 . 71 ASN HA H 4.85 0.01 1 569 . 71 ASN HB2 H 2.75 0.01 1 570 . 71 ASN HB3 H 2.90 0.01 1 571 . 71 ASN HD21 H 7.95 0.01 1 572 . 71 ASN HD22 H 6.98 0.01 1 573 . 71 ASN CA C 51.58 0.05 1 574 . 71 ASN N N 113.48 0.05 1 575 . 71 ASN ND2 N 114.49 0.05 1 576 . 72 LYS H H 7.84 0.01 1 577 . 72 LYS HA H 4.55 0.01 1 578 . 72 LYS HB2 H 1.41 0.01 1 579 . 72 LYS HB3 H 1.76 0.01 1 580 . 72 LYS HG2 H 1.10 0.01 2 581 . 72 LYS HG3 H 1.02 0.01 2 582 . 72 LYS HD2 H 1.54 0.01 1 583 . 72 LYS HD3 H 1.54 0.01 1 584 . 72 LYS HE2 H 2.84 0.01 1 585 . 72 LYS HE3 H 2.84 0.01 1 586 . 72 LYS CA C 52.52 0.05 1 587 . 72 LYS N N 121.88 0.05 1 588 . 73 ARG H H 8.76 0.01 1 589 . 73 ARG HA H 2.18 0.01 1 590 . 73 ARG HB2 H 1.97 0.01 2 591 . 73 ARG HB3 H 1.77 0.01 2 592 . 73 ARG HG2 H 1.52 0.01 1 593 . 73 ARG HG3 H 1.52 0.01 1 594 . 73 ARG HD2 H 3.57 0.01 2 595 . 73 ARG HD3 H 3.38 0.01 2 596 . 73 ARG HE H 8.94 0.01 1 597 . 73 ARG CA C 58.57 0.05 1 598 . 73 ARG N N 128.12 0.05 1 599 . 73 ARG NE N 85.88 0.05 1 600 . 74 TRP H H 7.45 0.01 1 601 . 74 TRP HA H 5.41 0.01 1 602 . 74 TRP HB2 H 3.01 0.01 1 603 . 74 TRP HB3 H 2.58 0.01 1 604 . 74 TRP HD1 H 6.80 0.01 1 605 . 74 TRP HE1 H 10.02 0.01 1 606 . 74 TRP HE3 H 6.97 0.01 1 607 . 74 TRP HZ2 H 7.27 0.01 1 608 . 74 TRP HZ3 H 6.43 0.01 1 609 . 74 TRP HH2 H 6.84 0.01 1 610 . 74 TRP CA C 53.15 0.05 1 611 . 74 TRP N N 109.12 0.05 1 612 . 74 TRP NE1 N 128.99 0.05 1 613 . 75 GLU H H 8.64 0.01 1 614 . 75 GLU HA H 3.66 0.01 1 615 . 75 GLU HB2 H 1.85 0.01 2 616 . 75 GLU HB3 H 1.69 0.01 2 617 . 75 GLU HG2 H 2.88 0.01 2 618 . 75 GLU HG3 H 2.20 0.01 2 619 . 75 GLU CA C 53.94 0.05 1 620 . 75 GLU N N 118.86 0.05 1 621 . 76 LEU H H 7.50 0.01 1 622 . 76 LEU HA H 4.56 0.01 1 623 . 76 LEU HB2 H 1.83 0.01 1 624 . 76 LEU HB3 H 1.51 0.01 1 625 . 76 LEU HG H 1.94 0.01 1 626 . 76 LEU HD1 H 0.96 0.01 2 627 . 76 LEU HD2 H 1.20 0.01 2 628 . 76 LEU CA C 53.97 0.05 1 629 . 76 LEU N N 119.94 0.05 1 630 . 77 CYS H H 9.27 0.01 1 631 . 77 CYS HA H 4.70 0.01 1 632 . 77 CYS HB2 H 3.17 0.01 1 633 . 77 CYS HB3 H 2.93 0.01 1 634 . 77 CYS CA C 52.95 0.05 1 635 . 77 CYS N N 117.32 0.05 1 636 . 78 ASP H H 9.53 0.01 1 637 . 78 ASP HA H 4.75 0.01 1 638 . 78 ASP HB2 H 2.29 0.01 1 639 . 78 ASP HB3 H 2.77 0.01 1 640 . 78 ASP CA C 51.26 0.05 1 641 . 78 ASP N N 123.56 0.05 1 642 . 79 ILE H H 7.02 0.01 1 643 . 79 ILE HA H 4.40 0.01 1 644 . 79 ILE HB H 1.75 0.01 1 645 . 79 ILE HG12 H 1.10 0.01 2 646 . 79 ILE HG13 H 0.72 0.01 2 647 . 79 ILE HG2 H 0.45 0.01 1 648 . 79 ILE HD1 H 0.37 0.01 1 649 . 79 ILE CA C 53.93 0.05 1 650 . 79 ILE N N 123.56 0.05 1 651 . 80 PRO HA H 4.40 0.01 1 652 . 80 PRO HB2 H 1.85 0.01 1 653 . 80 PRO HB3 H 2.32 0.01 1 654 . 80 PRO HG2 H 2.12 0.01 2 655 . 80 PRO HG3 H 2.01 0.01 2 656 . 80 PRO HD2 H 3.79 0.01 2 657 . 80 PRO HD3 H 3.58 0.01 2 658 . 80 PRO CA C 60.86 0.05 1 659 . 81 ARG H H 8.62 0.01 1 660 . 81 ARG HA H 4.64 0.01 1 661 . 81 ARG HB2 H 1.86 0.01 2 662 . 81 ARG HB3 H 1.79 0.01 2 663 . 81 ARG HG2 H 1.47 0.01 1 664 . 81 ARG HG3 H 1.47 0.01 1 665 . 81 ARG HD2 H 3.31 0.01 1 666 . 81 ARG HD3 H 3.31 0.01 1 667 . 81 ARG HE H 7.31 0.01 1 668 . 81 ARG CA C 54.08 0.05 1 669 . 81 ARG N N 121.55 0.05 1 670 . 81 ARG NE N 84.26 0.05 1 671 . 82 CYS H H 8.71 0.01 1 672 . 82 CYS HA H 4.59 0.01 1 673 . 82 CYS HB2 H 1.97 0.01 1 674 . 82 CYS HB3 H 3.29 0.01 1 675 . 82 CYS CA C 52.71 0.05 1 676 . 82 CYS N N 122.89 0.05 1 677 . 83 THR H H 8.16 0.01 1 678 . 83 THR HA H 4.17 0.01 1 679 . 83 THR HB H 4.30 0.01 1 680 . 83 THR HG2 H 1.22 0.01 1 681 . 83 THR CA C 61.69 0.05 1 682 . 83 THR N N 120.72 0.05 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_label _Saveframe_category coupling_constants _Details . loop_ _Experiment_label COSY NOESY TOCSY stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H . _Mol_system_component_name Pgn _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 3 GLU H 3 GLU HA 6.1 . . 0.5 2 3JHNHA 4 GLU H 4 GLU HA 7.5 . . 0.5 3 3JHNHA 5 CYS H 5 CYS HA 6.8 . . 0.5 4 3JHNHA 6 MET H 6 MET HA 8.1 . . 0.5 5 3JHNHA 7 HIS H 7 HIS HA 5.6 . . 0.5 6 3JHNHA 9 SER H 9 SER HA 9.0 . . 0.5 7 3JHNHA 11 GLU H 11 GLU HA 3.4 . . 0.5 8 3JHNHA 12 ASN H 12 ASN HA 9.4 . . 0.5 9 3JHNHA 13 TYR H 13 TYR HA 4.3 . . 0.5 10 3JHNHA 14 ASP H 14 ASP HA 9.7 . . 0.5 11 3JHNHA 16 LYS H 16 LYS HA 6.8 . . 0.5 12 3JHNHA 17 ILE H 17 ILE HA 6.1 . . 0.5 13 3JHNHA 18 SER H 18 SER HA 10.2 . . 0.5 14 3JHNHA 19 LYS H 19 LYS HA 9.3 . . 0.5 15 3JHNHA 20 THR H 20 THR HA 6.7 . . 0.5 16 3JHNHA 21 MET H 21 MET HA 1.8 . . 0.5 17 3JHNHA 22 SER H 22 SER HA 9.3 . . 0.5 18 3JHNHA 24 LEU H 24 LEU HA 7.3 . . 0.5 19 3JHNHA 25 GLU H 25 GLU HA 4.8 . . 0.5 20 3JHNHA 26 CYS H 26 CYS HA 3.5 . . 0.5 21 3JHNHA 27 GLN H 27 GLN HA 7.2 . . 0.5 22 3JHNHA 28 ALA H 28 ALA HA 3.8 . . 0.5 23 3JHNHA 29 TRP H 29 TRP HA 2.6 . . 0.5 24 3JHNHA 30 ASP H 30 ASP HA 6.8 . . 0.5 25 3JHNHA 31 SER H 31 SER HA 9.2 . . 0.5 26 3JHNHA 32 GLN H 32 GLN HA 9.4 . . 0.5 27 3JHNHA 33 SER H 33 SER HA 8.7 . . 0.5 28 3JHNHA 36 ALA H 36 ALA HA 3.0 . . 0.5 29 3JHNHA 37 HIS H 37 HIS HA 4.8 . . 0.5 30 3JHNHA 40 ILE H 40 ILE HA 7.0 . . 0.5 31 3JHNHA 42 SER H 42 SER HA 3.7 . . 0.5 32 3JHNHA 43 LYS H 43 LYS HA 8.7 . . 0.5 33 3JHNHA 44 PHE H 44 PHE HA 9.5 . . 0.5 34 3JHNHA 46 ASN H 46 ASN HA 7.9 . . 0.5 35 3JHNHA 47 LYS H 47 LYS HA 9.0 . . 0.5 36 3JHNHA 48 ASN H 48 ASN HA 6.7 . . 0.5 37 3JHNHA 49 LEU H 49 LEU HA 6.8 . . 0.5 38 3JHNHA 50 LYS H 50 LYS HA 8.4 . . 0.5 39 3JHNHA 51 LYS H 51 LYS HA 6.5 . . 0.5 40 3JHNHA 52 ASN H 52 ASN HA 9.0 . . 0.5 41 3JHNHA 53 TYR H 53 TYR HA 6.2 . . 0.5 42 3JHNHA 54 CYS H 54 CYS HA 3.2 . . 0.5 43 3JHNHA 55 ARG H 55 ARG HA 7.7 . . 0.5 44 3JHNHA 56 ASN H 56 ASN HA 9.9 . . 0.5 45 3JHNHA 58 ASP H 58 ASP HA 9.8 . . 0.5 46 3JHNHA 59 ARG H 59 ARG HA 6.7 . . 0.5 47 3JHNHA 60 GLU H 60 GLU HA 5.8 . . 0.5 48 3JHNHA 61 LEU H 61 LEU HA 2.8 . . 0.5 49 3JHNHA 62 ARG H 62 ARG HA 3.5 . . 0.5 50 3JHNHA 64 TRP H 64 TRP HA 8.7 . . 0.5 51 3JHNHA 65 CYS H 65 CYS HA 6.0 . . 0.5 52 3JHNHA 66 PHE H 66 PHE HA 5.2 . . 0.5 53 3JHNHA 67 THR H 67 THR HA 9.4 . . 0.5 54 3JHNHA 68 THR H 68 THR HA 6.2 . . 0.5 55 3JHNHA 69 ASP H 69 ASP HA 7.6 . . 0.5 56 3JHNHA 71 ASN H 71 ASN HA 8.4 . . 0.5 57 3JHNHA 72 LYS H 72 LYS HA 8.7 . . 0.5 58 3JHNHA 73 ARG H 73 ARG HA 2.7 . . 0.5 59 3JHNHA 74 TRP H 74 TRP HA 5.3 . . 0.5 60 3JHNHA 75 GLU H 75 GLU HA 6.9 . . 0.5 61 3JHNHA 76 LEU H 76 LEU HA 4.1 . . 0.5 62 3JHNHA 77 CYS H 77 CYS HA 5.6 . . 0.5 63 3JHNHA 78 ASP H 78 ASP HA 8.3 . . 0.5 64 3JHNHA 79 ILE H 79 ILE HA 8.5 . . 0.5 65 3JHNHA 81 ARG H 81 ARG HA 6.0 . . 0.5 66 3JHNHA 82 CYS H 82 CYS HA 4.7 . . 0.5 67 3JHNHA 83 THR H 83 THR HA 8.0 . . 0.5 stop_ save_