data_5012 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Gelatin-binding Region of Human Matrix Metalloproteinase-2: Solution Structure, Dynamics, and Function of the COL-23 Two-domain Construct ; _BMRB_accession_number 5012 _BMRB_flat_file_name bmr5012.str _Entry_type original _Submission_date 2001-05-18 _Accession_date 2001-05-18 _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 Gehrmann Marion . . 3 Banyai Laszlo . . 4 Tordai Hedwig . . 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" 380 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-09-13 original BMRB . stop_ _Original_release_date 2001-05-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Gelatin-binding Region of Human Matrix Metalloproteinase-2: Solution Structure, Dynamics, and Function of the COL-23 Two-domain Construct ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21347875 _PubMed_ID 11320090 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Briknarova Klara . . 2 Gehrmann Marion . . 3 Banyai Laszlo . . 4 Tordai Hedwig . . 5 Patthy Laszlo . . 6 Llinas Miguel . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 276 _Journal_issue 29 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 27613 _Page_last 27621 _Year 2001 _Details . loop_ _Keyword 'col domains' 'fibronectin type II modules' 'gelatinase A' 'matrix metalloproteinase 2' 'type IV collagenase' stop_ save_ ################################## # Molecular system description # ################################## save_system_col-3 _Saveframe_category molecular_system _Mol_system_name 'the third domain of MMP-2' _Abbreviation_common col-3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'col-3 domain, MMP-2' $col-3_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'gelatin binding region' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_col-3_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Matrix Metalloproteinase 2' _Abbreviation_common MMP-2 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; LAAHPPFASWMSTVGGNSGG APCVFPFTFLGNKYESCTSA GRSDGKMWCATTANYDDDRK WGFCPDQGWISS ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 ALA 3 ALA 4 HIS 5 PRO 6 PRO 7 PHE 8 ALA 9 SER 10 TRP 11 MET 12 SER 13 THR 14 VAL 15 GLY 16 GLY 17 ASN 18 SER 19 GLY 20 GLY 21 ALA 22 PRO 23 CYS 24 VAL 25 PHE 26 PRO 27 PHE 28 THR 29 PHE 30 LEU 31 GLY 32 ASN 33 LYS 34 TYR 35 GLU 36 SER 37 CYS 38 THR 39 SER 40 ALA 41 GLY 42 ARG 43 SER 44 ASP 45 GLY 46 LYS 47 MET 48 TRP 49 CYS 50 ALA 51 THR 52 THR 53 ALA 54 ASN 55 TYR 56 ASP 57 ASP 58 ASP 59 ARG 60 LYS 61 TRP 62 GLY 63 PHE 64 CYS 65 PRO 66 ASP 67 GLN 68 GLY 69 TRP 70 ILE 71 SER 72 SER stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1J7M 'The Third Fibronectin Type Ii Module From Human Matrix Metalloproteinase 2' 100.00 72 100.00 100.00 4.03e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $col-3_domain 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 $col-3_domain 'recombinant technology' 'E. coli' Escherichia coli . . 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 _Concentration_min_value _Isotopic_labeling $col-3_domain 0.5 mM 0.5 . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $col-3_domain 1 mM [U-15N] stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_3D_15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY' _Sample_label . save_ save_3D_15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N TOCSY' _Sample_label . save_ save_HNHB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.4 0.02 n/a temperature 298 0.5 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 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_shift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D COSY' '2D TOCSY' '2D NOESY' '3D 15N NOESY' '3D 15N TOCSY' HNHB HSQC stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'col-3 domain, 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 LEU HA H 4.00 0.01 1 2 . 1 LEU HB2 H 1.70 0.01 1 3 . 1 LEU HB3 H 1.70 0.01 1 4 . 1 LEU HG H 1.68 0.01 1 5 . 1 LEU HD1 H 0.95 0.01 2 6 . 1 LEU HD2 H 0.97 0.01 2 7 . 2 ALA H H 8.67 0.01 1 8 . 2 ALA HA H 4.37 0.01 1 9 . 2 ALA HB H 1.38 0.01 1 10 . 2 ALA N N 126.7 0.1 1 11 . 3 ALA H H 8.39 0.01 1 12 . 3 ALA HA H 4.25 0.01 1 13 . 3 ALA HB H 1.33 0.01 1 14 . 3 ALA N N 123.6 0.1 1 15 . 4 HIS H H 8.26 0.01 1 16 . 4 HIS HA H 4.93 0.01 1 17 . 4 HIS HB2 H 3.05 0.01 2 18 . 4 HIS HB3 H 3.17 0.01 2 19 . 4 HIS HD2 H 7.23 0.01 1 20 . 4 HIS HE1 H 8.33 0.01 1 21 . 4 HIS N N 117.3 0.1 1 22 . 7 PHE H H 8.04 0.01 1 23 . 7 PHE HA H 4.58 0.01 1 24 . 7 PHE HB2 H 3.03 0.01 2 25 . 7 PHE HB3 H 3.13 0.01 2 26 . 7 PHE HD1 H 7.21 0.01 1 27 . 7 PHE HD2 H 7.21 0.01 1 28 . 7 PHE HE1 H 7.30 0.01 1 29 . 7 PHE HE2 H 7.30 0.01 1 30 . 7 PHE HZ H 7.24 0.01 1 31 . 7 PHE N N 119.0 0.1 1 32 . 8 ALA H H 8.12 0.01 1 33 . 8 ALA HA H 4.25 0.01 1 34 . 8 ALA HB H 1.18 0.01 1 35 . 8 ALA N N 124.8 0.1 1 36 . 9 SER H H 8.19 0.01 1 37 . 9 SER HA H 4.37 0.01 1 38 . 9 SER HB2 H 3.85 0.01 2 39 . 9 SER HB3 H 3.91 0.01 2 40 . 9 SER N N 114.6 0.1 1 41 . 10 TRP H H 7.79 0.01 1 42 . 10 TRP HA H 4.74 0.01 1 43 . 10 TRP HB2 H 3.29 0.01 2 44 . 10 TRP HB3 H 3.36 0.01 2 45 . 10 TRP HD1 H 7.28 0.01 1 46 . 10 TRP HE1 H 10.25 0.01 1 47 . 10 TRP HE3 H 7.62 0.01 1 48 . 10 TRP HZ2 H 7.17 0.01 1 49 . 10 TRP HZ3 H 7.26 0.01 1 50 . 10 TRP HH2 H 7.50 0.01 1 51 . 10 TRP N N 120.6 0.1 1 52 . 10 TRP NE1 N 129.5 0.1 1 53 . 11 MET H H 8.05 0.01 1 54 . 11 MET HA H 4.21 0.01 1 55 . 11 MET HB2 H 1.72 0.01 2 56 . 11 MET HB3 H 1.82 0.01 2 57 . 11 MET HG2 H 2.00 0.01 2 58 . 11 MET HG3 H 2.06 0.01 2 59 . 11 MET N N 121.8 0.1 1 60 . 12 SER H H 7.95 0.01 1 61 . 12 SER HA H 4.14 0.01 1 62 . 12 SER HB2 H 3.87 0.01 1 63 . 12 SER HB3 H 4.05 0.01 1 64 . 12 SER N N 117.0 0.1 1 65 . 13 THR H H 6.70 0.01 1 66 . 13 THR HA H 4.72 0.01 1 67 . 13 THR HB H 4.00 0.01 1 68 . 13 THR HG1 H 6.02 0.01 1 69 . 13 THR HG2 H 1.05 0.01 1 70 . 13 THR N N 108.8 0.1 1 71 . 14 VAL H H 8.42 0.01 1 72 . 14 VAL HA H 4.47 0.01 1 73 . 14 VAL HB H 1.96 0.01 1 74 . 14 VAL HG1 H 0.81 0.01 2 75 . 14 VAL HG2 H 0.89 0.01 2 76 . 14 VAL N N 114.1 0.1 1 77 . 15 GLY H H 8.64 0.01 1 78 . 15 GLY HA2 H 3.74 0.01 2 79 . 15 GLY HA3 H 4.11 0.01 2 80 . 15 GLY N N 110.0 0.1 1 81 . 16 GLY H H 8.21 0.01 1 82 . 16 GLY HA2 H 2.03 0.01 2 83 . 16 GLY HA3 H 2.34 0.01 2 84 . 16 GLY N N 108.5 0.1 1 85 . 17 ASN H H 7.12 0.01 1 86 . 17 ASN HA H 4.94 0.01 1 87 . 17 ASN HB2 H 3.32 0.01 1 88 . 17 ASN HB3 H 2.58 0.01 1 89 . 17 ASN HD21 H 7.50 0.01 1 90 . 17 ASN HD22 H 7.89 0.01 1 91 . 17 ASN N N 107.6 0.1 1 92 . 18 SER H H 6.80 0.01 1 93 . 18 SER HA H 4.70 0.01 1 94 . 18 SER HB2 H 3.73 0.01 2 95 . 18 SER HB3 H 3.89 0.01 2 96 . 18 SER HG H 4.15 0.01 1 97 . 18 SER N N 109.3 0.1 1 98 . 19 GLY H H 8.96 0.01 1 99 . 19 GLY HA2 H 3.77 0.01 1 100 . 19 GLY HA3 H 3.77 0.01 1 101 . 19 GLY N N 112.8 0.1 1 102 . 20 GLY H H 9.15 0.01 1 103 . 20 GLY HA2 H 4.00 0.01 2 104 . 20 GLY HA3 H 4.13 0.01 2 105 . 20 GLY N N 108.0 0.1 1 106 . 21 ALA H H 6.94 0.01 1 107 . 21 ALA HA H 4.33 0.01 1 108 . 21 ALA HB H 1.46 0.01 1 109 . 21 ALA N N 122.6 0.1 1 110 . 22 PRO HA H 4.70 0.01 1 111 . 22 PRO HB2 H 1.95 0.01 1 112 . 22 PRO HB3 H 1.95 0.01 1 113 . 22 PRO HG2 H 1.80 0.01 1 114 . 22 PRO HG3 H 1.80 0.01 1 115 . 22 PRO HD2 H 3.52 0.01 2 116 . 22 PRO HD3 H 3.65 0.01 2 117 . 23 CYS H H 7.71 0.01 1 118 . 23 CYS HA H 4.16 0.01 1 119 . 23 CYS HB2 H 1.88 0.01 1 120 . 23 CYS HB3 H 1.79 0.01 1 121 . 23 CYS N N 115.2 0.1 1 122 . 24 VAL H H 7.74 0.01 1 123 . 24 VAL HA H 3.71 0.01 1 124 . 24 VAL HB H 1.23 0.01 1 125 . 24 VAL HG1 H 0.60 0.01 2 126 . 24 VAL HG2 H 0.73 0.01 2 127 . 24 VAL N N 123.7 0.1 1 128 . 25 PHE H H 7.73 0.01 1 129 . 25 PHE HA H 5.48 0.01 1 130 . 25 PHE HB2 H 2.75 0.01 1 131 . 25 PHE HB3 H 3.01 0.01 1 132 . 25 PHE HD1 H 7.25 0.01 1 133 . 25 PHE HD2 H 7.25 0.01 1 134 . 25 PHE HE1 H 7.10 0.01 1 135 . 25 PHE HE2 H 7.10 0.01 1 136 . 25 PHE HZ H 7.63 0.01 1 137 . 25 PHE N N 117.3 0.1 1 138 . 26 PRO HA H 5.45 0.01 1 139 . 26 PRO HB2 H 1.91 0.01 1 140 . 26 PRO HB3 H 2.28 0.01 1 141 . 26 PRO HG2 H 1.99 0.01 1 142 . 26 PRO HG3 H 1.99 0.01 1 143 . 26 PRO HD2 H 3.62 0.01 2 144 . 26 PRO HD3 H 3.78 0.01 2 145 . 27 PHE H H 8.81 0.01 1 146 . 27 PHE HA H 5.89 0.01 1 147 . 27 PHE HB2 H 3.11 0.01 1 148 . 27 PHE HB3 H 3.83 0.01 1 149 . 27 PHE HZ H 6.33 0.01 1 150 . 27 PHE N N 114.8 0.1 1 151 . 28 THR H H 8.63 0.01 1 152 . 28 THR HA H 5.54 0.01 1 153 . 28 THR HB H 4.16 0.01 1 154 . 28 THR HG2 H 1.22 0.01 1 155 . 28 THR N N 116.4 0.1 1 156 . 29 PHE H H 9.49 0.01 1 157 . 29 PHE HA H 5.41 0.01 1 158 . 29 PHE HB2 H 3.43 0.01 1 159 . 29 PHE HB3 H 3.24 0.01 1 160 . 29 PHE HD1 H 7.29 0.01 1 161 . 29 PHE HD2 H 7.29 0.01 1 162 . 29 PHE HE1 H 7.17 0.01 1 163 . 29 PHE HE2 H 7.17 0.01 1 164 . 29 PHE N N 125.8 0.1 1 165 . 30 LEU H H 12.13 0.01 1 166 . 30 LEU HA H 3.82 0.01 1 167 . 30 LEU HB2 H 1.29 0.01 1 168 . 30 LEU HB3 H 1.41 0.01 1 169 . 30 LEU HG H 0.16 0.01 1 170 . 30 LEU HD1 H 0.63 0.01 1 171 . 30 LEU HD2 H 0.59 0.01 1 172 . 30 LEU N N 138.8 0.1 1 173 . 31 GLY H H 8.62 0.01 1 174 . 31 GLY HA2 H 3.52 0.01 2 175 . 31 GLY HA3 H 4.15 0.01 2 176 . 31 GLY N N 102.0 0.1 1 177 . 32 ASN H H 7.96 0.01 1 178 . 32 ASN HA H 5.06 0.01 1 179 . 32 ASN HB2 H 2.86 0.01 1 180 . 32 ASN HB3 H 2.52 0.01 1 181 . 32 ASN HD21 H 7.59 0.01 1 182 . 32 ASN HD22 H 6.97 0.01 1 183 . 32 ASN N N 119.4 0.1 1 184 . 32 ASN ND2 N 114.1 0.1 1 185 . 33 LYS H H 8.35 0.01 1 186 . 33 LYS HA H 4.84 0.01 1 187 . 33 LYS HB2 H 1.67 0.01 1 188 . 33 LYS HB3 H 1.50 0.01 1 189 . 33 LYS HG2 H 1.21 0.01 1 190 . 33 LYS HG3 H 1.21 0.01 1 191 . 33 LYS HD2 H 1.42 0.01 1 192 . 33 LYS HD3 H 1.42 0.01 1 193 . 33 LYS HE2 H 2.90 0.01 1 194 . 33 LYS HE3 H 2.90 0.01 1 195 . 33 LYS N N 120.0 0.1 1 196 . 34 TYR H H 9.24 0.01 1 197 . 34 TYR HA H 4.30 0.01 1 198 . 34 TYR HB2 H 1.09 0.01 1 199 . 34 TYR HB3 H 2.60 0.01 1 200 . 34 TYR HD1 H 7.00 0.01 1 201 . 34 TYR HD2 H 7.00 0.01 1 202 . 34 TYR HE1 H 7.10 0.01 1 203 . 34 TYR HE2 H 7.10 0.01 1 204 . 34 TYR N N 123.8 0.1 1 205 . 35 GLU H H 8.75 0.01 1 206 . 35 GLU HA H 4.33 0.01 1 207 . 35 GLU HB2 H 1.73 0.01 1 208 . 35 GLU HB3 H 2.20 0.01 1 209 . 35 GLU HG2 H 2.06 0.01 2 210 . 35 GLU HG3 H 2.16 0.01 2 211 . 35 GLU N N 119.2 0.1 1 212 . 36 SER H H 7.59 0.01 1 213 . 36 SER HA H 3.40 0.01 1 214 . 36 SER HB2 H 3.80 0.01 1 215 . 36 SER HB3 H 3.59 0.01 1 216 . 36 SER N N 111.8 0.1 1 217 . 37 CYS H H 8.34 0.01 1 218 . 37 CYS HA H 4.69 0.01 1 219 . 37 CYS HB2 H 3.66 0.01 1 220 . 37 CYS HB3 H 2.83 0.01 1 221 . 37 CYS N N 114.8 0.1 1 222 . 38 THR H H 8.83 0.01 1 223 . 38 THR HA H 4.81 0.01 1 224 . 38 THR HB H 3.83 0.01 1 225 . 38 THR HG1 H 5.94 0.01 1 226 . 38 THR HG2 H 0.07 0.01 1 227 . 38 THR N N 116.5 0.1 1 228 . 39 SER H H 8.37 0.01 1 229 . 39 SER HA H 5.37 0.01 1 230 . 39 SER HB2 H 4.14 0.01 1 231 . 39 SER HB3 H 3.66 0.01 1 232 . 39 SER N N 118.4 0.1 1 233 . 40 ALA H H 8.78 0.01 1 234 . 40 ALA HA H 4.30 0.01 1 235 . 40 ALA HB H 1.58 0.01 1 236 . 40 ALA N N 127.7 0.1 1 237 . 41 GLY H H 8.96 0.01 1 238 . 41 GLY HA2 H 3.89 0.01 2 239 . 41 GLY HA3 H 4.27 0.01 2 240 . 41 GLY N N 109.0 0.1 1 241 . 42 ARG H H 8.15 0.01 1 242 . 42 ARG HA H 4.65 0.01 1 243 . 42 ARG HB2 H 2.12 0.01 1 244 . 42 ARG HB3 H 2.18 0.01 1 245 . 42 ARG HG2 H 1.05 0.01 2 246 . 42 ARG HG3 H 1.36 0.01 2 247 . 42 ARG HD2 H 2.84 0.01 2 248 . 42 ARG HD3 H 3.46 0.01 2 249 . 42 ARG HE H 9.45 0.01 1 250 . 42 ARG HH11 H 6.14 0.01 1 251 . 42 ARG HH12 H 6.14 0.01 1 252 . 42 ARG HH21 H 6.14 0.01 1 253 . 42 ARG HH22 H 6.14 0.01 1 254 . 42 ARG N N 117.4 0.1 1 255 . 42 ARG NE N 83.6 0.1 1 256 . 43 SER H H 9.21 0.01 1 257 . 43 SER HA H 4.76 0.01 1 258 . 43 SER HB2 H 3.88 0.01 2 259 . 43 SER HB3 H 4.05 0.01 2 260 . 43 SER N N 116.4 0.1 1 261 . 44 ASP H H 7.83 0.01 1 262 . 44 ASP HA H 4.69 0.01 1 263 . 44 ASP HB2 H 3.17 0.01 1 264 . 44 ASP HB3 H 2.65 0.01 1 265 . 44 ASP N N 118.8 0.1 1 266 . 45 GLY H H 8.36 0.01 1 267 . 45 GLY HA2 H 3.80 0.01 2 268 . 45 GLY HA3 H 4.09 0.01 2 269 . 45 GLY N N 107.8 0.1 1 270 . 46 LYS H H 7.80 0.01 1 271 . 46 LYS HA H 4.25 0.01 1 272 . 46 LYS HB2 H 1.87 0.01 1 273 . 46 LYS HB3 H 1.74 0.01 1 274 . 46 LYS HG2 H 1.18 0.01 2 275 . 46 LYS HG3 H 1.29 0.01 2 276 . 46 LYS N N 120.1 0.1 1 277 . 47 MET H H 8.27 0.01 1 278 . 47 MET HA H 4.89 0.01 1 279 . 47 MET HB2 H 2.31 0.01 1 280 . 47 MET HB3 H 1.68 0.01 1 281 . 47 MET HG2 H 2.75 0.01 1 282 . 47 MET HG3 H 2.75 0.01 1 283 . 47 MET N N 117.0 0.1 1 284 . 48 TRP H H 10.23 0.01 1 285 . 48 TRP HA H 5.65 0.01 1 286 . 48 TRP HB2 H 3.72 0.01 1 287 . 48 TRP HB3 H 2.92 0.01 1 288 . 48 TRP HD1 H 7.31 0.01 1 289 . 48 TRP HE1 H 10.08 0.01 1 290 . 48 TRP HE3 H 7.19 0.01 1 291 . 48 TRP HZ2 H 5.83 0.01 1 292 . 48 TRP HZ3 H 5.29 0.01 1 293 . 48 TRP HH2 H 5.60 0.01 1 294 . 48 TRP N N 124.6 0.1 1 295 . 48 TRP NE1 N 129.5 0.1 1 296 . 49 CYS H H 9.23 0.01 1 297 . 49 CYS HA H 4.29 0.01 1 298 . 49 CYS HB2 H 2.99 0.01 1 299 . 49 CYS HB3 H 3.05 0.01 1 300 . 49 CYS N N 111.1 0.1 1 301 . 50 ALA H H 4.04 0.01 1 302 . 50 ALA HA H 5.14 0.01 1 303 . 50 ALA HB H 1.54 0.01 1 304 . 50 ALA N N 120.7 0.1 1 305 . 51 THR H H 7.83 0.01 1 306 . 51 THR HA H 4.44 0.01 1 307 . 51 THR HB H 4.33 0.01 1 308 . 51 THR HG2 H 0.74 0.01 1 309 . 51 THR N N 107.0 0.1 1 310 . 52 THR H H 7.82 0.01 1 311 . 52 THR HA H 4.49 0.01 1 312 . 52 THR HB H 4.49 0.01 1 313 . 52 THR HG2 H 1.14 0.01 1 314 . 52 THR N N 111.0 0.1 1 315 . 53 ALA H H 8.43 0.01 1 316 . 53 ALA HA H 4.40 0.01 1 317 . 53 ALA HB H 1.56 0.01 1 318 . 53 ALA N N 114.5 0.1 1 319 . 54 ASN H H 8.12 0.01 1 320 . 54 ASN HA H 5.19 0.01 1 321 . 54 ASN HB2 H 2.58 0.01 1 322 . 54 ASN HB3 H 3.25 0.01 1 323 . 54 ASN HD21 H 7.45 0.01 1 324 . 54 ASN HD22 H 7.10 0.01 1 325 . 54 ASN N N 116.6 0.1 1 326 . 54 ASN ND2 N 110.9 0.1 1 327 . 55 TYR H H 8.90 0.01 1 328 . 55 TYR HA H 5.18 0.01 1 329 . 55 TYR HB2 H 3.31 0.01 1 330 . 55 TYR HB3 H 3.76 0.01 1 331 . 55 TYR HD1 H 7.29 0.01 1 332 . 55 TYR HD2 H 7.29 0.01 1 333 . 55 TYR HE1 H 6.55 0.01 1 334 . 55 TYR HE2 H 6.55 0.01 1 335 . 55 TYR N N 126.0 0.1 1 336 . 56 ASP H H 7.79 0.01 1 337 . 56 ASP HA H 4.42 0.01 1 338 . 56 ASP HB2 H 3.07 0.01 1 339 . 56 ASP HB3 H 2.77 0.01 1 340 . 56 ASP N N 118.6 0.1 1 341 . 57 ASP H H 7.41 0.01 1 342 . 57 ASP HA H 4.63 0.01 1 343 . 57 ASP HB2 H 2.40 0.01 1 344 . 57 ASP HB3 H 2.64 0.01 1 345 . 57 ASP N N 115.5 0.1 1 346 . 58 ASP H H 7.79 0.01 1 347 . 58 ASP HA H 4.60 0.01 1 348 . 58 ASP HB2 H 2.82 0.01 1 349 . 58 ASP HB3 H 2.54 0.01 1 350 . 58 ASP N N 117.1 0.1 1 351 . 59 ARG H H 9.11 0.01 1 352 . 59 ARG HA H 2.52 0.01 1 353 . 59 ARG HB2 H 1.80 0.01 1 354 . 59 ARG HB3 H 1.74 0.01 1 355 . 59 ARG HG2 H 1.19 0.01 2 356 . 59 ARG HG3 H 1.35 0.01 2 357 . 59 ARG HD2 H 2.96 0.01 1 358 . 59 ARG HD3 H 2.96 0.01 1 359 . 59 ARG HE H 7.00 0.01 1 360 . 59 ARG N N 115.7 0.1 1 361 . 59 ARG NE N 84.8 0.1 1 362 . 60 LYS H H 8.23 0.01 1 363 . 60 LYS HA H 5.17 0.01 1 364 . 60 LYS HB2 H 1.76 0.01 1 365 . 60 LYS HB3 H 1.62 0.01 1 366 . 60 LYS HG2 H 1.21 0.01 2 367 . 60 LYS HG3 H 1.41 0.01 2 368 . 60 LYS N N 118.1 0.1 1 369 . 61 TRP H H 9.65 0.01 1 370 . 61 TRP HA H 5.64 0.01 1 371 . 61 TRP HB2 H 3.16 0.01 1 372 . 61 TRP HB3 H 3.10 0.01 1 373 . 61 TRP HD1 H 7.25 0.01 1 374 . 61 TRP HE1 H 10.26 0.01 1 375 . 61 TRP HE3 H 6.90 0.01 1 376 . 61 TRP HZ2 H 4.90 0.01 1 377 . 61 TRP HZ3 H 6.73 0.01 1 378 . 61 TRP HH2 H 7.25 0.01 1 379 . 61 TRP N N 123.9 0.1 1 380 . 61 TRP NE1 N 130.4 0.1 1 381 . 62 GLY H H 8.86 0.01 1 382 . 62 GLY HA2 H 3.42 0.01 1 383 . 62 GLY HA3 H 3.42 0.01 1 384 . 62 GLY N N 105.6 0.1 1 385 . 63 PHE H H 8.96 0.01 1 386 . 63 PHE HA H 5.27 0.01 1 387 . 63 PHE HB2 H 3.16 0.01 1 388 . 63 PHE HB3 H 3.28 0.01 1 389 . 63 PHE HD1 H 7.58 0.01 1 390 . 63 PHE HD2 H 7.58 0.01 1 391 . 63 PHE HE1 H 7.40 0.01 1 392 . 63 PHE HE2 H 7.40 0.01 1 393 . 63 PHE HZ H 7.52 0.01 1 394 . 63 PHE N N 116.3 0.1 1 395 . 64 CYS H H 8.66 0.01 1 396 . 64 CYS HA H 4.85 0.01 1 397 . 64 CYS HB2 H 3.36 0.01 1 398 . 64 CYS HB3 H 3.10 0.01 1 399 . 64 CYS N N 119.4 0.1 1 400 . 65 PRO HA H 4.34 0.01 1 401 . 65 PRO HB2 H 2.17 0.01 1 402 . 65 PRO HB3 H 2.17 0.01 1 403 . 65 PRO HG2 H 1.89 0.01 2 404 . 65 PRO HG3 H 1.92 0.01 2 405 . 65 PRO HD2 H 3.58 0.01 2 406 . 65 PRO HD3 H 3.89 0.01 2 407 . 66 ASP H H 8.42 0.01 1 408 . 66 ASP HA H 4.50 0.01 1 409 . 66 ASP HB2 H 2.63 0.01 2 410 . 66 ASP HB3 H 2.72 0.01 2 411 . 66 ASP N N 120.2 0.1 1 412 . 67 GLN H H 8.34 0.01 1 413 . 67 GLN HA H 4.29 0.01 1 414 . 67 GLN HB2 H 1.89 0.01 2 415 . 67 GLN HB3 H 2.12 0.01 2 416 . 67 GLN HG2 H 2.32 0.01 1 417 . 67 GLN HG3 H 2.32 0.01 1 418 . 67 GLN HE21 H 7.66 0.01 1 419 . 67 GLN HE22 H 7.04 0.01 1 420 . 67 GLN N N 118.9 0.1 1 421 . 67 GLN NE2 N 112.8 0.1 1 422 . 68 GLY H H 8.37 0.01 1 423 . 68 GLY HA2 H 3.83 0.01 2 424 . 68 GLY HA3 H 3.94 0.01 2 425 . 68 GLY N N 108.6 0.1 1 426 . 69 TRP H H 7.91 0.01 1 427 . 69 TRP HA H 4.69 0.01 1 428 . 69 TRP HB2 H 3.25 0.01 1 429 . 69 TRP HB3 H 3.25 0.01 1 430 . 69 TRP HD1 H 7.23 0.01 1 431 . 69 TRP HE1 H 10.13 0.01 1 432 . 69 TRP HE3 H 7.59 0.01 1 433 . 69 TRP HZ2 H 7.11 0.01 1 434 . 69 TRP HZ3 H 7.14 0.01 1 435 . 69 TRP HH2 H 7.41 0.01 1 436 . 69 TRP N N 119.9 0.1 1 437 . 69 TRP NE1 N 129.2 0.1 1 438 . 70 ILE H H 7.88 0.01 1 439 . 70 ILE HA H 4.13 0.01 1 440 . 70 ILE HB H 1.73 0.01 1 441 . 70 ILE HG12 H 1.01 0.01 2 442 . 70 ILE HG13 H 1.30 0.01 2 443 . 70 ILE HG2 H 0.83 0.01 1 444 . 70 ILE HD1 H 0.78 0.01 1 445 . 70 ILE N N 122.6 0.1 1 446 . 71 SER H H 8.23 0.01 1 447 . 71 SER HA H 4.37 0.01 1 448 . 71 SER HB2 H 3.80 0.01 2 449 . 71 SER HB3 H 3.85 0.01 2 450 . 71 SER N N 119.8 0.1 1 451 . 72 SER H H 7.96 0.01 1 452 . 72 SER HA H 4.29 0.01 1 453 . 72 SER HB2 H 3.87 0.01 1 454 . 72 SER HB3 H 3.87 0.01 1 455 . 72 SER N N 123.2 0.1 1 stop_ save_