data_4510 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Second Type II Module From Human Matrix Metalloproteinase 2 ; _BMRB_accession_number 4510 _BMRB_flat_file_name bmr4510.str _Entry_type original _Submission_date 1999-10-08 _Accession_date 1999-12-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Briknarova Klara . . 2 Grishaev Alexander . . 3 Banyai Laszlo . . 4 Tordai Hedvig . . 5 Patthy Laszlo . . 6 Llinas Miguel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 365 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-05-25 original author 'Original release.' 2002-07-12 update BMRB 'Modify the saveframe name.' stop_ loop_ _Related_BMRB_accession_number _Relationship 5262 'The first fibronectin type II module of MMP-2 (col-1)' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The second type II module from human matrix metalloproteinase 2: structure, function and dynamics ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20015374 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Briknarova Klara . . 2 Grishaev Alexander . . 3 Banyai Laszlo . . 4 Tordai Hedvig . . 5 Patthy Laszlo . . 6 Llinas Miguel . . stop_ _Journal_abbreviation Structure _Journal_volume 7 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1235 _Page_last 1245 _Year 1999 _Details . loop_ _Keyword collagenase 'fibronectin type II module' gelatinase MMP-2 stop_ save_ ################################## # Molecular system description # ################################## save_system_2Fn2_MMP-2_col-2 _Saveframe_category molecular_system _Mol_system_name 'The Second Fibronectin Type II Module From Human Matrix Metalloproteinase 2' _Abbreviation_common 2Fn2/MMP-2 _Enzyme_commission_number 3.4.24.24 loop_ _Mol_system_component_name _Mol_label 2Fn2/MMP-2 $2Fn2_MMP-2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'substrate binding domain of a protease' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_2Fn2_MMP-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'The Second Fibronectin Type II Module From Human Matrix Metalloproteinase 2' _Abbreviation_common 2Fn2/MMP-2 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; TALFTMGGNAEGQPCKFPFR FQGTSYDSCTTEGRTDGYRW CGTTEDYDRDKKYGFCPETA ; loop_ _Residue_seq_code _Residue_label 1 THR 2 ALA 3 LEU 4 PHE 5 THR 6 MET 7 GLY 8 GLY 9 ASN 10 ALA 11 GLU 12 GLY 13 GLN 14 PRO 15 CYS 16 LYS 17 PHE 18 PRO 19 PHE 20 ARG 21 PHE 22 GLN 23 GLY 24 THR 25 SER 26 TYR 27 ASP 28 SER 29 CYS 30 THR 31 THR 32 GLU 33 GLY 34 ARG 35 THR 36 ASP 37 GLY 38 TYR 39 ARG 40 TRP 41 CYS 42 GLY 43 THR 44 THR 45 GLU 46 ASP 47 TYR 48 ASP 49 ARG 50 ASP 51 LYS 52 LYS 53 TYR 54 GLY 55 PHE 56 CYS 57 PRO 58 GLU 59 THR 60 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 PDB 1CXW "The Second Type Ii Module From Human Matrix Metalloproteinase 2" 100.00 60 100.00 100.00 5.62e-35 REF XP_011786088 "PREDICTED: 72 kDa type IV collagenase-like, partial [Colobus angolensis palliatus]" 96.67 243 98.28 100.00 2.18e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $2Fn2_MMP-2 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 $2Fn2_MMP-2 'recombinant technology' bacteria Escherichia coli . PMED23 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 $2Fn2_MMP-2 1.3 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $2Fn2_MMP-2 1 mM [U-15N] H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $2Fn2_MMP-2 4 mM [U-15N] H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.0 loop_ _Task 'experiment acquisition' stop_ _Details 'Bruker, Germany' save_ save_FELIX _Saveframe_category software _Name FELIX _Version 95 loop_ _Task 'data processing and assignment' stop_ _Details 'Molecular Simulations, Inc., San Diego, CA' save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Task 'structure calculation' stop_ _Details Brunger save_ save_QUANTA _Saveframe_category software _Name QUANTA _Version 96 loop_ _Task REFINEMENT stop_ _Details 'Molecular Simulations, Inc., San Diego, CA' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSY' _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_E-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label . save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label . save_ save_3D_15N-edited_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited TOCSY' _Sample_label . save_ save_3D_15N-edited_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY' _Sample_label . save_ save_1N-15N_NOE_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1N-15N NOE' _Sample_label . save_ save_T1_and_T2_relaxation_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 and T2 relaxation' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1N-15N NOE' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'T1 and T2 relaxation' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 5.2 0.2 n/a pressure 1 . atm temperature 298 1 K stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH* 5.1 0.2 n/a pressure 1 . atm temperature 298 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 dioxane H 1 'methylene protons' ppm 3.75 internal direct . internal . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . 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 2Fn2/MMP-2 _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 3.89 0.01 1 2 . 1 THR HB H 4.17 0.01 1 3 . 1 THR HG2 H 1.39 0.01 1 4 . 2 ALA H H 8.75 0.01 1 5 . 2 ALA HA H 4.25 0.01 1 6 . 2 ALA HB H 1.04 0.01 1 7 . 2 ALA N N 128.4 0.1 1 8 . 3 LEU H H 8.60 0.01 1 9 . 3 LEU HA H 4.46 0.01 1 10 . 3 LEU HB2 H 1.50 0.01 2 11 . 3 LEU HB3 H 1.62 0.01 2 12 . 3 LEU HG H 1.62 0.01 1 13 . 3 LEU HD1 H 0.982 0.01 2 14 . 3 LEU HD2 H 1.05 0.01 2 15 . 3 LEU N N 124.9 0.1 1 16 . 4 PHE H H 7.86 0.01 1 17 . 4 PHE HA H 4.10 0.01 1 18 . 4 PHE HB2 H 2.92 0.01 1 19 . 4 PHE HB3 H 3.26 0.01 1 20 . 4 PHE HD1 H 7.35 0.01 1 21 . 4 PHE HD2 H 7.35 0.01 1 22 . 4 PHE HE1 H 7.35 0.01 1 23 . 4 PHE HE2 H 7.35 0.01 1 24 . 4 PHE HZ H 7.35 0.01 1 25 . 4 PHE N N 120.9 0.1 1 26 . 5 THR H H 6.70 0.01 1 27 . 5 THR HA H 4.64 0.01 1 28 . 5 THR HB H 4.05 0.01 1 29 . 5 THR HG1 H 5.50 0.01 1 30 . 5 THR HG2 H 0.98 0.01 1 31 . 5 THR N N 108.4 0.1 1 32 . 6 MET H H 8.58 0.01 1 33 . 6 MET HA H 4.87 0.01 1 34 . 6 MET HB2 H 1.96 0.01 2 35 . 6 MET HB3 H 2.05 0.01 2 36 . 6 MET HG2 H 2.53 0.01 1 37 . 6 MET HG3 H 2.53 0.01 1 38 . 6 MET HE H 2.05 0.01 1 39 . 6 MET N N 115.4 0.1 1 40 . 7 GLY H H 8.58 0.01 1 41 . 7 GLY HA2 H 3.85 0.01 2 42 . 7 GLY HA3 H 4.17 0.01 2 43 . 7 GLY N N 107.7 0.1 1 44 . 8 GLY H H 8.60 0.01 1 45 . 8 GLY HA2 H 3.19 0.01 2 46 . 8 GLY HA3 H 3.28 0.01 2 47 . 8 GLY N N 107.6 0.1 1 48 . 9 ASN H H 7.58 0.01 1 49 . 9 ASN HA H 5.00 0.01 1 50 . 9 ASN HB2 H 3.33 0.01 1 51 . 9 ASN HB3 H 2.69 0.01 1 52 . 9 ASN HD21 H 7.50 0.01 1 53 . 9 ASN HD22 H 7.84 0.01 1 54 . 9 ASN N N 120.3 0.1 1 55 . 9 ASN ND2 N 107.4 0.1 1 56 . 10 ALA H H 7.13 0.01 1 57 . 10 ALA HA H 4.15 0.01 1 58 . 10 ALA HB H 1.24 0.01 1 59 . 10 ALA N N 119.4 0.1 1 60 . 11 GLU H H 8.91 0.01 1 61 . 11 GLU HA H 3.78 0.01 1 62 . 11 GLU HB2 H 2.13 0.01 2 63 . 11 GLU HB3 H 2.18 0.01 2 64 . 11 GLU N N 116.7 0.1 1 65 . 12 GLY H H 9.29 0.01 1 66 . 12 GLY HA2 H 3.97 0.01 2 67 . 12 GLY HA3 H 4.09 0.01 2 68 . 12 GLY N N 107.1 0.1 1 69 . 13 GLN H H 7.28 0.01 1 70 . 13 GLN HA H 4.35 0.01 1 71 . 13 GLN HB2 H 1.87 0.01 1 72 . 13 GLN HB3 H 2.35 0.01 1 73 . 13 GLN HG2 H 2.56 0.01 2 74 . 13 GLN HG3 H 2.68 0.01 2 75 . 13 GLN HE21 H 7.68 0.01 1 76 . 13 GLN HE22 H 6.87 0.01 1 77 . 13 GLN N N 118.2 0.1 1 78 . 13 GLN NE2 N 113.0 0.1 1 79 . 14 PRO HA H 4.80 0.01 1 80 . 14 PRO HB2 H 1.64 0.01 1 81 . 14 PRO HB3 H 1.33 0.01 1 82 . 14 PRO HG2 H 1.60 0.01 2 83 . 14 PRO HG3 H 1.78 0.01 2 84 . 14 PRO HD2 H 3.72 0.01 1 85 . 14 PRO HD3 H 3.72 0.01 1 86 . 15 CYS H H 7.92 0.01 1 87 . 15 CYS HA H 3.95 0.01 1 88 . 15 CYS HB2 H 1.72 0.01 1 89 . 15 CYS HB3 H 1.54 0.01 1 90 . 15 CYS N N 115.5 0.1 1 91 . 16 LYS H H 8.23 0.01 1 92 . 16 LYS HA H 4.19 0.01 1 93 . 16 LYS HB2 H 1.00 0.01 1 94 . 16 LYS HB3 H 1.47 0.01 1 95 . 16 LYS HG2 H 1.08 0.01 2 96 . 16 LYS HG3 H 1.16 0.01 2 97 . 16 LYS HD2 H 1.60 0.01 2 98 . 16 LYS HD3 H 1.67 0.01 2 99 . 16 LYS HE2 H 3.01 0.01 1 100 . 16 LYS HE3 H 3.01 0.01 1 101 . 16 LYS HZ H 7.61 0.01 1 102 . 16 LYS N N 125.8 0.1 1 103 . 17 PHE H H 7.97 0.01 1 104 . 17 PHE HA H 5.64 0.01 1 105 . 17 PHE HB2 H 2.82 0.01 1 106 . 17 PHE HB3 H 3.09 0.01 1 107 . 17 PHE HD1 H 7.36 0.01 1 108 . 17 PHE HD2 H 7.36 0.01 1 109 . 17 PHE HE1 H 7.11 0.01 1 110 . 17 PHE HE2 H 7.11 0.01 1 111 . 17 PHE HZ H 7.57 0.01 1 112 . 17 PHE N N 118.0 0.1 1 113 . 18 PRO HA H 5.58 0.01 1 114 . 18 PRO HB2 H 1.88 0.01 1 115 . 18 PRO HB3 H 2.32 0.01 1 116 . 18 PRO HG2 H 1.96 0.01 1 117 . 18 PRO HG3 H 1.96 0.01 1 118 . 18 PRO HD2 H 3.57 0.01 2 119 . 18 PRO HD3 H 3.75 0.01 2 120 . 19 PHE H H 8.71 0.01 1 121 . 19 PHE HA H 5.59 0.01 1 122 . 19 PHE HB2 H 3.15 0.01 1 123 . 19 PHE HB3 H 3.99 0.01 1 124 . 19 PHE HD1 H 7.11 0.01 3 125 . 19 PHE HD2 H 8.08 0.01 3 126 . 19 PHE HE1 H 6.47 0.01 3 127 . 19 PHE HE2 H 7.38 0.01 3 128 . 19 PHE HZ H 6.33 0.01 1 129 . 19 PHE N N 114.9 0.1 1 130 . 20 ARG H H 8.35 0.01 1 131 . 20 ARG HA H 5.40 0.01 1 132 . 20 ARG HB2 H 1.96 0.01 1 133 . 20 ARG HB3 H 1.96 0.01 1 134 . 20 ARG HG2 H 1.58 0.01 2 135 . 20 ARG HG3 H 1.67 0.01 2 136 . 20 ARG HD2 H 3.22 0.01 1 137 . 20 ARG HD3 H 3.22 0.01 1 138 . 20 ARG HE H 7.45 0.01 1 139 . 20 ARG HH11 H 6.75 0.01 1 140 . 20 ARG HH12 H 6.75 0.01 1 141 . 20 ARG HH21 H 6.75 0.01 1 142 . 20 ARG HH22 H 6.75 0.01 1 143 . 20 ARG N N 120.7 0.1 1 144 . 20 ARG NE N 84.0 0.1 1 145 . 20 ARG NH1 N 71.3 0.1 1 146 . 20 ARG NH2 N 71.3 0.1 1 147 . 21 PHE H H 9.36 0.01 1 148 . 21 PHE HA H 5.56 0.01 1 149 . 21 PHE HB2 H 3.58 0.01 1 150 . 21 PHE HB3 H 3.18 0.01 1 151 . 21 PHE HD1 H 7.48 0.01 1 152 . 21 PHE HD2 H 7.48 0.01 1 153 . 21 PHE HE1 H 7.36 0.01 1 154 . 21 PHE HE2 H 7.36 0.01 1 155 . 21 PHE HZ H 7.35 0.01 1 156 . 21 PHE N N 123.0 0.1 1 157 . 22 GLN H H 11.72 0.01 1 158 . 22 GLN HA H 3.78 0.01 1 159 . 22 GLN HB2 H 1.62 0.01 1 160 . 22 GLN HB3 H 1.97 0.01 1 161 . 22 GLN HG2 H 1.21 0.01 2 162 . 22 GLN HG3 H 1.65 0.01 2 163 . 22 GLN HE21 H 7.21 0.01 1 164 . 22 GLN HE22 H 6.88 0.01 1 165 . 22 GLN N N 133.3 0.1 1 166 . 22 GLN NE2 N 111.2 0.1 1 167 . 23 GLY H H 8.98 0.01 1 168 . 23 GLY HA2 H 3.59 0.01 2 169 . 23 GLY HA3 H 4.20 0.01 2 170 . 23 GLY N N 103.7 0.1 1 171 . 24 THR H H 7.97 0.01 1 172 . 24 THR HA H 4.44 0.01 1 173 . 24 THR HB H 4.14 0.01 1 174 . 24 THR HG2 H 0.81 0.01 1 175 . 24 THR N N 118.7 0.1 1 176 . 25 SER H H 8.38 0.01 1 177 . 25 SER HA H 4.74 0.01 1 178 . 25 SER HB2 H 3.59 0.01 2 179 . 25 SER HB3 H 3.62 0.01 2 180 . 25 SER N N 119.4 0.1 1 181 . 26 TYR H H 9.11 0.01 1 182 . 26 TYR HA H 4.29 0.01 1 183 . 26 TYR HB2 H 1.45 0.01 1 184 . 26 TYR HB3 H 2.68 0.01 1 185 . 26 TYR HD1 H 7.00 0.01 1 186 . 26 TYR HD2 H 7.00 0.01 1 187 . 26 TYR HE1 H 7.07 0.01 1 188 . 26 TYR HE2 H 7.07 0.01 1 189 . 26 TYR N N 126.2 0.1 1 190 . 27 ASP H H 8.45 0.01 1 191 . 27 ASP HA H 4.69 0.01 1 192 . 27 ASP HB2 H 2.61 0.01 1 193 . 27 ASP HB3 H 2.61 0.01 1 194 . 27 ASP N N 119.6 0.1 1 195 . 28 SER H H 7.56 0.01 1 196 . 28 SER HA H 3.54 0.01 1 197 . 28 SER HB2 H 3.76 0.01 1 198 . 28 SER HB3 H 3.61 0.01 1 199 . 28 SER N N 111.1 0.1 1 200 . 29 CYS H H 8.48 0.01 1 201 . 29 CYS HA H 4.71 0.01 1 202 . 29 CYS HB2 H 3.64 0.01 1 203 . 29 CYS HB3 H 2.78 0.01 1 204 . 29 CYS N N 114.9 0.1 1 205 . 30 THR H H 8.83 0.01 1 206 . 30 THR HA H 4.97 0.01 1 207 . 30 THR HB H 3.76 0.01 1 208 . 30 THR HG2 H 0.04 0.01 1 209 . 30 THR N N 116.4 0.1 1 210 . 31 THR H H 8.13 0.01 1 211 . 31 THR HA H 5.00 0.01 1 212 . 31 THR HB H 4.59 0.01 1 213 . 31 THR HG2 H 1.11 0.01 1 214 . 31 THR N N 113.3 0.1 1 215 . 32 GLU H H 8.76 0.01 1 216 . 32 GLU HA H 4.27 0.01 1 217 . 32 GLU HB2 H 2.22 0.01 1 218 . 32 GLU HB3 H 2.22 0.01 1 219 . 32 GLU HG2 H 2.70 0.01 1 220 . 32 GLU HG3 H 2.70 0.01 1 221 . 32 GLU N N 124.9 0.1 1 222 . 33 GLY H H 9.03 0.01 1 223 . 33 GLY HA2 H 3.95 0.01 2 224 . 33 GLY HA3 H 4.44 0.01 2 225 . 33 GLY N N 109.5 0.1 1 226 . 34 ARG H H 8.00 0.01 1 227 . 34 ARG HA H 4.81 0.01 1 228 . 34 ARG HB2 H 2.10 0.01 1 229 . 34 ARG HB3 H 2.25 0.01 1 230 . 34 ARG HG2 H 1.20 0.01 2 231 . 34 ARG HG3 H 1.44 0.01 2 232 . 34 ARG HD2 H 2.89 0.01 2 233 . 34 ARG HD3 H 3.44 0.01 2 234 . 34 ARG HE H 9.24 0.01 1 235 . 34 ARG HH11 H 6.54 0.01 1 236 . 34 ARG HH12 H 6.54 0.01 1 237 . 34 ARG HH21 H 6.54 0.01 1 238 . 34 ARG HH22 H 6.54 0.01 1 239 . 34 ARG N N 116.7 0.1 1 240 . 34 ARG NE N 83.9 0.1 1 241 . 34 ARG NH1 N 70.7 0.1 1 242 . 34 ARG NH2 N 70.7 0.1 1 243 . 35 THR H H 8.98 0.01 1 244 . 35 THR HA H 4.67 0.01 1 245 . 35 THR HB H 4.54 0.01 1 246 . 35 THR HG2 H 1.19 0.01 1 247 . 35 THR N N 109.8 0.1 1 248 . 36 ASP H H 7.68 0.01 1 249 . 36 ASP HA H 4.56 0.01 1 250 . 36 ASP HB2 H 2.81 0.01 1 251 . 36 ASP HB3 H 2.55 0.01 1 252 . 36 ASP N N 118.9 0.1 1 253 . 37 GLY H H 8.35 0.01 1 254 . 37 GLY HA2 H 3.73 0.01 2 255 . 37 GLY HA3 H 4.02 0.01 2 256 . 37 GLY N N 107.4 0.1 1 257 . 38 TYR H H 7.72 0.01 1 258 . 38 TYR HA H 4.63 0.01 1 259 . 38 TYR HB2 H 2.90 0.01 2 260 . 38 TYR HB3 H 2.93 0.01 2 261 . 38 TYR HD1 H 6.84 0.01 1 262 . 38 TYR HD2 H 6.84 0.01 1 263 . 38 TYR HE1 H 6.67 0.01 1 264 . 38 TYR HE2 H 6.67 0.01 1 265 . 38 TYR N N 120.0 0.1 1 266 . 39 ARG H H 8.51 0.01 1 267 . 39 ARG HA H 4.70 0.01 1 268 . 39 ARG HB2 H 2.00 0.01 1 269 . 39 ARG HB3 H 1.60 0.01 1 270 . 39 ARG HG2 H 1.51 0.01 2 271 . 39 ARG HG3 H 1.86 0.01 2 272 . 39 ARG HD2 H 3.26 0.01 1 273 . 39 ARG HD3 H 3.26 0.01 1 274 . 39 ARG HE H 7.36 0.01 1 275 . 39 ARG HH11 H 6.85 0.01 1 276 . 39 ARG HH12 H 6.85 0.01 1 277 . 39 ARG HH21 H 6.85 0.01 1 278 . 39 ARG HH22 H 6.85 0.01 1 279 . 39 ARG N N 120.1 0.1 1 280 . 39 ARG NE N 83.9 0.1 1 281 . 39 ARG NH1 N 71.9 0.1 1 282 . 39 ARG NH2 N 71.9 0.1 1 283 . 40 TRP H H 9.84 0.01 1 284 . 40 TRP HA H 5.63 0.01 1 285 . 40 TRP HB2 H 3.32 0.01 1 286 . 40 TRP HB3 H 2.87 0.01 1 287 . 40 TRP HD1 H 7.37 0.01 1 288 . 40 TRP HE1 H 9.99 0.01 1 289 . 40 TRP HE3 H 6.81 0.01 1 290 . 40 TRP HZ2 H 5.92 0.01 1 291 . 40 TRP HZ3 H 5.50 0.01 1 292 . 40 TRP HH2 H 5.30 0.01 1 293 . 40 TRP N N 123.3 0.1 1 294 . 40 TRP NE1 N 129.3 0.1 1 295 . 41 CYS H H 8.93 0.01 1 296 . 41 CYS HA H 4.15 0.01 1 297 . 41 CYS HB2 H 2.85 0.01 1 298 . 41 CYS HB3 H 3.01 0.01 1 299 . 41 CYS N N 111.1 0.1 1 300 . 42 GLY H H 3.62 0.01 1 301 . 42 GLY HA2 H 4.75 0.01 1 302 . 42 GLY HA3 H 3.12 0.01 1 303 . 42 GLY N N 104.1 0.1 1 304 . 43 THR H H 7.81 0.01 1 305 . 43 THR HA H 4.34 0.01 1 306 . 43 THR HB H 4.25 0.01 1 307 . 43 THR HG1 H 4.74 0.01 1 308 . 43 THR HG2 H 0.61 0.01 1 309 . 43 THR N N 109.9 0.1 1 310 . 44 THR H H 7.80 0.01 1 311 . 44 THR HA H 4.49 0.01 1 312 . 44 THR HB H 4.48 0.01 1 313 . 44 THR HG2 H 1.16 0.01 1 314 . 44 THR N N 111.8 0.1 1 315 . 45 GLU H H 9.00 0.01 1 316 . 45 GLU HA H 4.47 0.01 1 317 . 45 GLU HB2 H 2.16 0.01 2 318 . 45 GLU HB3 H 2.28 0.01 2 319 . 45 GLU HG2 H 2.44 0.01 1 320 . 45 GLU HG3 H 2.44 0.01 1 321 . 45 GLU N N 112.4 0.1 1 322 . 46 ASP H H 7.96 0.01 1 323 . 46 ASP HA H 5.18 0.01 1 324 . 46 ASP HB2 H 2.38 0.01 1 325 . 46 ASP HB3 H 2.96 0.01 1 326 . 46 ASP N N 120.4 0.1 1 327 . 47 TYR H H 9.12 0.01 1 328 . 47 TYR HA H 5.32 0.01 1 329 . 47 TYR HB2 H 3.29 0.01 1 330 . 47 TYR HB3 H 3.85 0.01 1 331 . 47 TYR HD1 H 7.38 0.01 1 332 . 47 TYR HD2 H 7.38 0.01 1 333 . 47 TYR HE1 H 6.48 0.01 1 334 . 47 TYR HE2 H 6.48 0.01 1 335 . 47 TYR N N 127.2 0.1 1 336 . 48 ASP H H 7.86 0.01 1 337 . 48 ASP HA H 4.33 0.01 1 338 . 48 ASP HB2 H 3.10 0.01 1 339 . 48 ASP HB3 H 2.74 0.01 1 340 . 48 ASP N N 119.9 0.1 1 341 . 49 ARG H H 7.64 0.01 1 342 . 49 ARG HA H 4.12 0.01 1 343 . 49 ARG HB2 H 1.66 0.01 2 344 . 49 ARG HB3 H 1.73 0.01 2 345 . 49 ARG HG2 H 1.47 0.01 1 346 . 49 ARG HG3 H 1.47 0.01 1 347 . 49 ARG HD2 H 3.13 0.01 2 348 . 49 ARG HD3 H 3.31 0.01 2 349 . 49 ARG HE H 7.75 0.01 1 350 . 49 ARG HH11 H 7.01 0.01 1 351 . 49 ARG HH12 H 7.01 0.01 1 352 . 49 ARG HH21 H 7.01 0.01 1 353 . 49 ARG HH22 H 7.01 0.01 1 354 . 49 ARG N N 117.2 0.1 1 355 . 49 ARG NE N 85.6 0.1 1 356 . 49 ARG NH1 N 71.5 0.1 1 357 . 49 ARG NH2 N 71.5 0.1 1 358 . 50 ASP H H 8.24 0.01 1 359 . 50 ASP HA H 4.56 0.01 1 360 . 50 ASP HB2 H 2.86 0.01 1 361 . 50 ASP HB3 H 2.65 0.01 1 362 . 50 ASP N N 115.7 0.1 1 363 . 51 LYS H H 9.02 0.01 1 364 . 51 LYS HA H 2.85 0.01 1 365 . 51 LYS HB2 H 1.86 0.01 1 366 . 51 LYS HB3 H 1.77 0.01 1 367 . 51 LYS HG2 H 1.00 0.01 2 368 . 51 LYS HG3 H 1.16 0.01 2 369 . 51 LYS HD2 H 1.37 0.01 2 370 . 51 LYS HD3 H 1.46 0.01 2 371 . 51 LYS HE2 H 3.00 0.01 1 372 . 51 LYS HE3 H 3.00 0.01 1 373 . 51 LYS HZ H 7.49 0.01 1 374 . 51 LYS N N 115.6 0.1 1 375 . 52 LYS H H 7.93 0.01 1 376 . 52 LYS HA H 5.36 0.01 1 377 . 52 LYS HB2 H 1.79 0.01 1 378 . 52 LYS HB3 H 1.60 0.01 1 379 . 52 LYS HG2 H 1.32 0.01 1 380 . 52 LYS HG3 H 1.32 0.01 1 381 . 52 LYS HD2 H 1.37 0.01 2 382 . 52 LYS HD3 H 1.57 0.01 2 383 . 52 LYS HE2 H 2.91 0.01 1 384 . 52 LYS HE3 H 2.91 0.01 1 385 . 52 LYS HZ H 7.50 0.01 1 386 . 52 LYS N N 118.6 0.1 1 387 . 53 TYR H H 9.72 0.01 1 388 . 53 TYR HA H 5.54 0.01 1 389 . 53 TYR HB2 H 3.00 0.01 2 390 . 53 TYR HB3 H 3.04 0.01 2 391 . 53 TYR HD1 H 6.64 0.01 1 392 . 53 TYR HD2 H 6.64 0.01 1 393 . 53 TYR HE1 H 6.37 0.01 1 394 . 53 TYR HE2 H 6.37 0.01 1 395 . 53 TYR N N 124.1 0.1 1 396 . 54 GLY H H 8.06 0.01 1 397 . 54 GLY HA2 H 3.35 0.01 2 398 . 54 GLY HA3 H 3.82 0.01 2 399 . 54 GLY N N 103.7 0.1 1 400 . 55 PHE H H 8.82 0.01 1 401 . 55 PHE HA H 5.23 0.01 1 402 . 55 PHE HB2 H 3.06 0.01 1 403 . 55 PHE HB3 H 3.30 0.01 1 404 . 55 PHE HD1 H 7.47 0.01 1 405 . 55 PHE HD2 H 7.47 0.01 1 406 . 55 PHE HE1 H 7.29 0.01 1 407 . 55 PHE HE2 H 7.29 0.01 1 408 . 55 PHE HZ H 7.38 0.01 1 409 . 55 PHE N N 115.6 0.1 1 410 . 56 CYS H H 8.71 0.01 1 411 . 56 CYS HA H 4.82 0.01 1 412 . 56 CYS HB2 H 3.38 0.01 1 413 . 56 CYS HB3 H 3.13 0.01 1 414 . 56 CYS N N 119.9 0.1 1 415 . 57 PRO HA H 4.55 0.01 1 416 . 57 PRO HB2 H 2.00 0.01 1 417 . 57 PRO HB3 H 2.36 0.01 1 418 . 57 PRO HG2 H 2.00 0.01 1 419 . 57 PRO HG3 H 2.00 0.01 1 420 . 57 PRO HD2 H 3.66 0.01 2 421 . 57 PRO HD3 H 4.05 0.01 2 422 . 58 GLU H H 8.78 0.01 1 423 . 58 GLU HA H 4.37 0.01 1 424 . 58 GLU HB2 H 2.02 0.01 2 425 . 58 GLU HB3 H 2.15 0.01 2 426 . 58 GLU HG2 H 2.43 0.01 1 427 . 58 GLU HG3 H 2.43 0.01 1 428 . 58 GLU N N 121.1 0.1 1 429 . 59 THR H H 8.09 0.01 1 430 . 59 THR HA H 4.37 0.01 1 431 . 59 THR HB H 4.30 0.01 1 432 . 59 THR HG2 H 1.23 0.01 1 433 . 59 THR N N 113.8 0.1 1 434 . 60 ALA H H 8.02 0.01 1 435 . 60 ALA HA H 4.19 0.01 1 436 . 60 ALA HB H 1.39 0.01 1 437 . 60 ALA N N 131.3 0.1 1 stop_ save_