data_4481 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of heparin binding site of non collagenous domain I (NC1) of collagen facit XIV ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 MONTSERRET R. . . 2 DELEAGE G. . . 3 PENIN F. . . stop_ _BMRB_accession_number 4481 _BMRB_flat_file_name bmr4481.str _Entry_type new _Submission_date 1999-02-16 _Accession_date 1999-12-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 224 '13C chemical shifts' 117 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Structural analysis of the heparin-binding site of the NC1 domain of collagen XIV by CD and NMR ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 99280705 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 MONTSERRET R. . . 2 AUBERT-FOUCHER E. . . 3 "MC LEISH" M. J. . 4 HILL J. M. . 5 FICHEUX D. . . 6 JAQUINOT M. . . 7 "VAN DER REST" M. . . 8 DELEAGE G. . . 9 PENIN F. . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 38 _Page_first 6479 _Page_last 6488 _Year 1999 loop_ _Keyword "Collagen FACIT XIV" "heparin-binding site" NC1 stop_ save_ ################################## # Molecular system description # ################################## save_system_CA_1 _Saveframe_category molecular_system _Mol_system_name "Collagen alpha 1" _Abbreviation_common 'CA 1' loop_ _Mol_system_component_name _Mol_label "Collagen alpha 1" $CA_1 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1B9P "A Chain A, Nmr Structure Of Heparin Binding Site Of Non Collagenous Domain I (Nc1) Of Collagen Facit Xiv" . PDB 1B9Q "A Chain A, Nmr Structure Of Heparin Binding Site Of Non Collagenous Domain I (Nc1) Of Collagen Facit Xiv" . stop_ save_ ######################## # Monomeric polymers # ######################## save_CA_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Collagen alpha 1" _Abbreviation_common 'CA 1' _Mol_thiol_state 'all other bound' ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; XAVELRSPGISRFRRKIAKR SIKTLEHKRENAKX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . CYS-S 2 84 ALA 3 85 VAL 4 86 GLU 5 87 LEU 6 88 ARG 7 89 SER 8 90 PRO 9 91 GLY 10 92 ILE 11 93 SER 12 94 ARG 13 95 PHE 14 96 ARG 15 97 ARG 16 98 LYS 17 99 ILE 18 100 ALA 19 101 LYS 20 102 ARG 21 103 SER 22 104 ILE 23 105 LYS 24 106 THR 25 107 LEU 26 108 GLU 27 109 HIS 28 110 LYS 29 111 ARG 30 112 GLU 31 113 ASN 32 114 ALA 33 115 LYS 34 116 N-GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-14 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 1178 maltoporin 100.00 25 100.00 100.00 1.57e-05 BMRB 1692 "synthesized signal peptide" 100.00 25 100.00 100.00 1.57e-05 BMRB 448 maltoporin 100.00 25 100.00 100.00 1.57e-05 DBJ BAB38442 "maltose high-affinity receptor LamB [Escherichia coli O157:H7 str. Sakai]" 100.00 446 100.00 100.00 4.31e-06 DBJ BAE78038 "maltose outer membrane porin [Escherichia coli str. K12 substr. W3110]" 100.00 446 100.00 100.00 4.31e-06 DBJ BAG79851 "phage lambda receptor protein [Escherichia coli SE11]" 100.00 446 100.00 100.00 4.31e-06 DBJ BAI28298 "maltose outer membrane porin [Escherichia coli O26:H11 str. 11368]" 100.00 446 100.00 100.00 4.31e-06 DBJ BAI33475 "maltose outer membrane porin [Escherichia coli O103:H2 str. 12009]" 100.00 446 100.00 100.00 4.31e-06 EMBL CAA23574 "unnamed protein product [Escherichia coli]" 100.00 35 100.00 100.00 1.16e-05 EMBL CAA23575 "unnamed protein product [Escherichia coli]" 100.00 446 100.00 100.00 4.31e-06 EMBL CAA38187 "lamB(malL) [Salmonella enterica subsp. enterica serovar Typhimurium]" 100.00 452 100.00 100.00 4.36e-06 EMBL CAD09215 "maltoporin precursor [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 452 100.00 100.00 4.36e-06 EMBL CAP78496 "Maltoporin [Escherichia coli LF82]" 100.00 446 100.00 100.00 4.31e-06 GB AAA24059 "maltoporin precursor, partial [Escherichia coli]" 100.00 156 100.00 100.00 6.46e-07 GB AAA24060 "lambda receptor [Escherichia coli]" 100.00 446 100.00 100.00 4.31e-06 GB AAB59058 "lambda receptor protein [Escherichia coli]" 100.00 446 100.00 100.00 4.31e-06 GB AAC41396 "lambda receptor precursor, partial [Escherichia coli]" 100.00 35 100.00 100.00 1.16e-05 GB AAC43130 "phage lambda receptor protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 446 100.00 100.00 4.31e-06 PIR AF1014 "maltoporin precursor [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 452 100.00 100.00 4.36e-06 PRF 1307198A maltoporin 100.00 156 100.00 100.00 6.46e-07 REF NP_313046 "maltoporin [Escherichia coli O157:H7 str. Sakai]" 100.00 446 100.00 100.00 4.31e-06 REF NP_418460 "maltose outer membrane porin (maltoporin) [Escherichia coli str. K-12 substr. MG1655]" 100.00 446 100.00 100.00 4.31e-06 REF NP_458529 "maltoporin [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 452 100.00 100.00 4.36e-06 REF NP_463096 "maltoporin [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 452 100.00 100.00 4.36e-06 REF NP_709883 "maltoporin [Shigella flexneri 2a str. 301]" 96.00 445 100.00 100.00 2.68e-05 SP A1AIL4 "RecName: Full=Maltoporin; AltName: Full=Maltose-inducible porin; Flags: Precursor" 100.00 446 100.00 100.00 4.31e-06 SP A7ZUQ8 "RecName: Full=Maltoporin; AltName: Full=Maltose-inducible porin; Flags: Precursor" 100.00 446 100.00 100.00 4.31e-06 SP A8A7D6 "RecName: Full=Maltoporin; AltName: Full=Maltose-inducible porin; Flags: Precursor" 100.00 446 100.00 100.00 4.31e-06 SP A8AN92 "RecName: Full=Maltoporin; AltName: Full=Maltose-inducible porin; Flags: Precursor" 96.00 449 100.00 100.00 2.70e-05 SP A9N1K8 "RecName: Full=Maltoporin; AltName: Full=Maltose-inducible porin; Flags: Precursor" 100.00 452 100.00 100.00 4.36e-06 stop_ save_ ###################### # Polymer residues # ###################### save_CYS-S _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'N-acetyl S-carboxyamidomethyl derivative of CYS' _Abbreviation_common CYS-S _Standard_residue_derivative cysteine loop_ _Mol_label _Residue_seq_code $CA_1 1 stop_ _Mol_paramagnetic no _Details ; to avoid intermolecular disulfide bond formation during CD and NMR studies, we converted the N-terminal cysteine residue into S-carboxyamidomethyl derivative using iodoacetamide. n terminal acetylation with acetic anhydride ; save_ save_N-GLU _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common "C'-amido glutamate" _Abbreviation_common N-GLU _Standard_residue_derivative 'glutamic acid' loop_ _Mol_label _Residue_seq_code $CA_1 34 stop_ _Mol_paramagnetic no _Details ; c terminal amidation ; save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue _Fraction $CA_1 chicken 9031 Eukaryota Metazoa Gallus gallus embryo extracellular 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 $CA_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CA_1 5.8 mM . 'sodium phosphate buffer' 10 mM . TFE 50 % '[U-99% 2H]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-Plus _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Details "NOESY and TOCSY" save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . n/a temperature 293 . K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 TSP H 1 'methyl protons' ppm 0.0 internal direct . . . . TSP C 13 'methyl protons' ppm 0.0 internal direct . . . 0.251449530 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 loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chem_shift_set_1 _Mol_system_component_name "Collagen alpha 1" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 CYS-S CAC C 25.1 0.1 2 2 1 CYS-S HAC H 2.08 0.01 2 3 1 CYS-S CA C 56.8 0.1 1 4 1 CYS-S CB C 37.1 0.1 1 5 1 CYS-S H H 8.20 0.01 1 6 1 CYS-S HA H 4.63 0.01 1 7 1 CYS-S HB2 H 3.05 0.01 1 8 1 CYS-S HB3 H 3.00 0.01 1 9 2 ALA CA C 55.1 0.1 1 10 2 ALA CB C 19.5 0.1 1 11 2 ALA H H 8.43 0.01 1 12 2 ALA HA H 4.28 0.01 1 13 2 ALA HB H 1.50 0.01 1 14 3 VAL CA C 65.7 0.1 1 15 3 VAL CB C 33.3 0.1 1 16 3 VAL CG1 C 21.9 0.1 1 17 3 VAL CG2 C 21.7 0.1 1 18 3 VAL H H 7.83 0.01 1 19 3 VAL HA H 3.89 0.01 1 20 3 VAL HB H 2.13 0.01 1 21 3 VAL HG1 H 1.04 0.01 2 22 3 VAL HG2 H 1.00 0.01 2 23 4 GLU CA C 59.2 0.1 1 24 4 GLU CB C 30.8 0.1 1 25 4 GLU CG C 37.5 0.1 1 26 4 GLU H H 8.24 0.01 1 27 4 GLU HA H 4.21 0.01 1 28 4 GLU HB2 H 2.13 0.01 1 29 4 GLU HB3 H 2.13 0.01 1 30 4 GLU HG2 H 2.35 0.01 1 31 4 GLU HG3 H 2.35 0.01 1 32 5 LEU CA C 57.4 0.1 1 33 5 LEU CB C 43.3 0.1 2 34 5 LEU CG C 28.1 0.1 1 35 5 LEU CD1 C 25.6 0.1 2 36 5 LEU CD2 C 23.5 0.1 2 37 5 LEU H H 7.84 0.01 1 38 5 LEU HA H 4.31 0.01 1 39 5 LEU HB2 H 1.82 0.01 1 40 5 LEU HB3 H 1.65 0.01 1 41 5 LEU HG H 1.74 0.01 1 42 5 LEU HD1 H 0.97 0.01 2 43 5 LEU HD2 H 0.92 0.01 2 44 6 ARG CA C 57.3 0.1 1 45 6 ARG CB C 28.3 0.1 1 46 6 ARG CG C 31.7 0.1 1 47 6 ARG CD C 44.4 0.1 1 48 6 ARG H H 7.91 0.01 1 49 6 ARG HA H 4.42 0.01 1 50 6 ARG HB2 H 2.01 0.01 1 51 6 ARG HB3 H 1.89 0.01 1 52 6 ARG HG2 H 1.79 0.01 1 53 6 ARG HG3 H 1.72 0.01 1 54 6 ARG HD2 H 3.23 0.01 1 55 6 ARG HD3 H 3.23 0.01 1 56 6 ARG HE H 7.27 0.01 1 57 7 SER CA C 58.1 0.1 1 58 7 SER CB C 64.6 0.1 1 59 7 SER H H 7.86 0.01 1 60 7 SER HA H 4.80 0.01 1 61 7 SER HB2 H 4.04 0.01 2 62 8 PRO CA C 65.9 0.1 1 63 8 PRO CB C 32.8 0.1 1 64 8 PRO CG C 28.5 0.1 1 65 8 PRO CD C 51.7 0.1 1 66 8 PRO HA H 4.52 0.01 1 67 8 PRO HB2 H 2.44 0.01 1 68 8 PRO HB3 H 2.02 0.01 1 69 8 PRO HG2 H 2.16 0.01 1 70 8 PRO HG3 H 2.12 0.01 1 71 8 PRO HD2 H 3.89 0.01 1 72 8 PRO HD3 H 3.84 0.01 1 73 9 GLY CA C 47.7 0.1 1 74 9 GLY H H 8.53 0.01 1 75 9 GLY HA2 H 4.00 0.01 1 76 9 GLY HA3 H 3.95 0.01 1 77 10 ILE CA C 64.5 0.1 1 78 10 ILE CB C 39.1 0.1 1 79 10 ILE CG1 C 29.5 0.1 1 80 10 ILE CG2 C 18.4 0.1 1 81 10 ILE CD1 C 13.3 0.1 1 82 10 ILE H H 7.90 0.01 1 83 10 ILE HA H 4.16 0.01 1 84 10 ILE HB H 2.05 0.01 1 85 10 ILE HG12 H 1.64 0.01 1 86 10 ILE HG13 H 1.36 0.01 1 87 10 ILE HG2 H 1.07 0.01 1 88 10 ILE HD1 H 0.97 0.01 1 89 11 SER CA C 62.8 0.1 1 90 11 SER CB C 64.0 0.1 1 91 11 SER H H 8.26 0.01 1 92 11 SER HA H 4.30 0.01 1 93 11 SER HB2 H 4.12 0.01 1 94 11 SER HB3 H 4.06 0.01 1 95 12 ARG CA C 60.6 0.1 1 96 12 ARG CB C 31.0 0.1 1 97 12 ARG CG C 28.3 0.1 1 98 12 ARG CD C 44.6 0.1 1 99 12 ARG H H 8.03 0.01 1 100 12 ARG HA H 4.12 0.01 1 101 12 ARG HB2 H 1.97 0.01 1 102 12 ARG HB3 H 1.92 0.01 1 103 12 ARG HG2 H 1.81 0.01 1 104 12 ARG HG3 H 1.68 0.01 1 105 12 ARG HD2 H 3.26 0.01 1 106 12 ARG HD3 H 3.26 0.01 1 107 13 PHE CA C 62.1 0.1 1 108 13 PHE CB C 40.2 0.1 1 109 13 PHE H H 8.05 0.01 1 110 13 PHE HA H 4.41 0.01 1 111 13 PHE HB2 H 3.30 0.01 1 112 13 PHE HB3 H 3.30 0.01 1 113 13 PHE HD1 H 7.25 0.01 1 114 13 PHE HD2 H 7.25 0.01 1 115 13 PHE HE1 H 7.33 0.01 1 116 13 PHE HE2 H 7.33 0.01 1 117 13 PHE HZ H 7.26 0.01 1 118 14 ARG CA C 61.0 0.1 1 119 14 ARG CB C 31.1 0.1 1 120 14 ARG CD C 44.6 0.1 1 121 14 ARG H H 8.47 0.01 1 122 14 ARG HA H 3.92 0.01 1 123 14 ARG HB2 H 2.01 0.01 1 124 14 ARG HB3 H 2.01 0.01 1 125 14 ARG HG2 H 1.73 0.01 1 126 14 ARG HG3 H 1.73 0.01 1 127 14 ARG HD2 H 3.26 0.01 1 128 14 ARG HD3 H 3.26 0.01 1 129 15 ARG CA C 60.8 0.1 1 130 15 ARG CB C 31.3 0.1 1 131 15 ARG CG C 29.1 0.1 1 132 15 ARG CD C 44.0 0.1 1 133 15 ARG H H 7.99 0.01 1 134 15 ARG HA H 4.10 0.01 1 135 15 ARG HB2 H 2.01 0.01 1 136 15 ARG HB3 H 1.95 0.01 1 137 15 ARG HG2 H 1.71 0.01 1 138 15 ARG HG3 H 1.71 0.01 1 139 15 ARG HD2 H 3.27 0.01 1 140 15 ARG HD3 H 3.27 0.01 1 141 16 LYS CA C 60.9 0.1 1 142 16 LYS CB C 33.3 0.1 1 143 16 LYS CG C 25.8 0.1 1 144 16 LYS CD C 30.1 0.1 1 145 16 LYS CE C 43.2 0.1 1 146 16 LYS H H 7.90 0.01 1 147 16 LYS HA H 4.09 0.01 1 148 16 LYS HB2 H 2.08 0.01 1 149 16 LYS HB3 H 1.98 0.01 1 150 16 LYS HG2 H 1.52 0.01 1 151 16 LYS HG3 H 1.51 0.01 1 152 16 LYS HE2 H 3.04 0.01 1 153 16 LYS HE3 H 3.04 0.01 1 154 17 ILE CA C 65.0 0.1 1 155 17 ILE CB C 38.4 0.1 1 156 17 ILE CG1 C 29.0 0.1 1 157 17 ILE CG2 C 17.9 0.1 1 158 17 ILE CD1 C 12.4 0.1 1 159 17 ILE H H 8.04 0.01 1 160 17 ILE HA H 3.76 0.01 1 161 17 ILE HB H 1.90 0.01 1 162 17 ILE HG12 H 1.36 0.01 1 163 17 ILE HG13 H 1.06 0.01 1 164 17 ILE HG2 H 0.86 0.01 1 165 17 ILE HD1 H 0.69 0.01 1 166 18 ALA CA C 56.7 0.1 1 167 18 ALA CB C 18.7 0.1 1 168 18 ALA H H 8.39 0.01 1 169 18 ALA HA H 4.13 0.01 1 170 18 ALA HB H 1.57 0.01 1 171 19 LYS CA C 61.1 0.1 1 172 19 LYS CB C 33.5 0.1 1 173 19 LYS CG C 26.4 0.1 1 174 19 LYS CD C 30.6 0.1 1 175 19 LYS CE C 43.2 0.1 1 176 19 LYS H H 8.24 0.01 1 177 19 LYS HA H 4.02 0.01 1 178 19 LYS HB2 H 2.00 0.01 1 179 19 LYS HB3 H 2.00 0.01 1 180 19 LYS HG2 H 1.49 0.01 1 181 19 LYS HG3 H 1.49 0.01 1 182 19 LYS HD2 H 1.79 0.01 1 183 19 LYS HD3 H 1.70 0.01 1 184 19 LYS HE2 H 3.01 0.01 1 185 19 LYS HE3 H 3.01 0.01 1 186 20 ARG CA C 60.7 0.1 1 187 20 ARG CB C 31.0 0.1 1 188 20 ARG CG C 28.3 0.1 1 189 20 ARG CD C 44.4 0.1 1 190 20 ARG H H 8.14 0.01 1 191 20 ARG HA H 4.12 0.01 1 192 20 ARG HB2 H 2.04 0.01 1 193 20 ARG HB3 H 2.04 0.01 1 194 20 ARG HG2 H 1.83 0.01 1 195 20 ARG HG3 H 1.84 0.01 1 196 20 ARG HD2 H 3.19 0.01 1 197 20 ARG HD3 H 3.19 0.01 1 198 21 SER CB C 64.0 0.1 1 199 21 SER H H 8.47 0.01 1 200 21 SER HA H 4.30 0.01 1 201 21 SER HB2 H 4.25 0.01 1 202 21 SER HB3 H 3.96 0.01 1 203 22 ILE CA C 65.9 0.1 1 204 22 ILE CB C 39.1 0.1 1 205 22 ILE CG1 C 29.8 0.1 1 206 22 ILE CG2 C 18.1 0.1 1 207 22 ILE CD1 C 13.2 0.1 1 208 22 ILE H H 8.31 0.01 1 209 22 ILE HA H 3.87 0.01 1 210 22 ILE HB H 2.00 0.01 1 211 22 ILE HG12 H 1.79 0.01 1 212 22 ILE HG13 H 1.24 0.01 1 213 22 ILE HG2 H 0.99 0.01 1 214 22 ILE HD1 H 0.89 0.01 1 215 23 LYS CA C 59.7 0.1 1 216 23 LYS CB C 33.4 0.1 1 217 23 LYS CG C 25.8 0.1 1 218 23 LYS CD C 29.5 0.1 1 219 23 LYS CE C 43.1 0.1 1 220 23 LYS H H 8.24 0.01 1 221 23 LYS HA H 4.22 0.01 1 222 23 LYS HB2 H 1.95 0.01 1 223 23 LYS HB3 H 1.95 0.01 1 224 23 LYS HG2 H 1.63 0.01 1 225 23 LYS HG3 H 1.63 0.01 1 226 23 LYS HD2 H 1.77 0.01 1 227 23 LYS HD3 H 1.77 0.01 1 228 23 LYS HE2 H 3.02 0.01 1 229 23 LYS HE3 H 2.99 0.01 1 230 24 THR CA C 67.7 0.1 1 231 24 THR CB C 70.1 0.1 1 232 24 THR CG2 C 21.9 0.1 1 233 24 THR H H 8.09 0.01 1 234 24 THR HA H 4.09 0.01 1 235 24 THR HB H 4.50 0.01 1 236 24 THR HG2 H 1.34 0.01 1 237 25 LEU CA C 59.7 0.1 1 238 25 LEU CB C 42.7 0.1 1 239 25 LEU CG C 28.0 0.1 1 240 25 LEU CD1 C 25.1 0.1 1 241 25 LEU CD2 C 24.1 0.1 1 242 25 LEU H H 8.07 0.01 1 243 25 LEU HA H 4.18 0.01 1 244 25 LEU HB2 H 1.95 0.01 1 245 25 LEU HB3 H 1.75 0.01 1 246 25 LEU HG H 1.83 0.01 1 247 25 LEU HD1 H 0.97 0.01 2 248 25 LEU HD2 H 0.94 0.01 2 249 26 GLU CA C 60.4 0.1 1 250 26 GLU CB C 30.8 0.1 1 251 26 GLU CG C 37.4 0.1 1 252 26 GLU H H 8.52 0.01 1 253 26 GLU HA H 4.06 0.01 1 254 26 GLU HB2 H 2.25 0.01 1 255 26 GLU HB3 H 2.13 0.01 1 256 26 GLU HG2 H 2.52 0.01 1 257 26 GLU HG3 H 2.26 0.01 1 258 27 HIS CA C 59.7 0.1 1 259 27 HIS CB C 30.4 0.1 1 260 27 HIS H H 8.19 0.01 1 261 27 HIS HA H 4.51 0.01 1 262 27 HIS HB2 H 3.40 0.01 1 263 27 HIS HB3 H 3.38 0.01 1 264 27 HIS HD1 H 7.18 0.01 1 265 27 HIS HE2 H 8.15 0.01 1 266 28 LYS CA C 59.8 0.1 1 267 28 LYS CB C 33.4 0.1 1 268 28 LYS CG C 26.0 0.1 1 269 28 LYS CD C 30.2 0.1 1 270 28 LYS CE C 43.2 0.1 1 271 28 LYS H H 8.33 0.01 1 272 28 LYS HA H 4.16 0.01 1 273 28 LYS HB2 H 2.05 0.01 1 274 28 LYS HB3 H 2.05 0.01 1 275 28 LYS HG2 H 1.57 0.01 1 276 28 LYS HG3 H 1.57 0.01 1 277 28 LYS HD2 H 1.76 0.01 1 278 28 LYS HD3 H 1.70 0.01 1 279 28 LYS HE2 H 3.03 0.01 1 280 28 LYS HE3 H 3.03 0.01 1 281 29 ARG CA C 59.8 0.1 1 282 29 ARG CB C 31.3 0.1 1 283 29 ARG CG C 28.3 0.1 1 284 29 ARG CD C 44.4 0.1 1 285 29 ARG H H 8.36 0.01 1 286 29 ARG HA H 4.15 0.01 1 287 29 ARG HB2 H 2.04 0.01 1 288 29 ARG HB3 H 1.98 0.01 1 289 29 ARG HG2 H 1.83 0.01 1 290 29 ARG HG3 H 1.69 0.01 1 291 29 ARG HD2 H 3.27 0.01 1 292 29 ARG HD3 H 3.21 0.01 1 293 29 ARG HE H 7.38 0.01 1 294 30 GLU CA C 59.2 0.1 1 295 30 GLU CB C 30.8 0.1 1 296 30 GLU CG C 37.1 0.1 1 297 30 GLU H H 8.26 0.01 1 298 30 GLU HA H 4.20 0.01 1 299 30 GLU HB2 H 2.14 0.01 1 300 30 GLU HB3 H 2.14 0.01 1 301 30 GLU HG2 H 2.43 0.01 1 302 30 GLU HG3 H 2.43 0.01 1 303 31 ASN CA C 55.5 0.1 1 304 31 ASN CB C 40.5 0.1 1 305 31 ASN H H 8.08 0.01 1 306 31 ASN HA H 4.69 0.01 1 307 31 ASN HB2 H 2.85 0.01 1 308 31 ASN HB3 H 2.75 0.01 1 309 31 ASN HD21 H 7.53 0.01 1 310 31 ASN HD22 H 6.74 0.01 1 311 32 ALA CA C 54.6 0.1 1 312 32 ALA CB C 19.6 0.1 1 313 32 ALA H H 8.00 0.01 1 314 32 ALA HA H 4.34 0.01 1 315 32 ALA HB H 1.53 0.01 1 316 33 LYS CA C 58.2 0.1 1 317 33 LYS CB C 33.8 0.1 1 318 33 LYS CG C 25.7 0.1 1 319 33 LYS CD C 30.2 0.1 1 320 33 LYS CE C 43.3 0.1 1 321 33 LYS H H 8.02 0.01 1 322 33 LYS HA H 4.30 0.01 1 323 33 LYS HB2 H 1.77 0.01 1 324 33 LYS HB3 H 1.77 0.01 1 325 33 LYS HG2 H 1.57 0.01 1 326 33 LYS HG3 H 1.52 0.01 1 327 33 LYS HD2 H 1.94 0.01 1 328 33 LYS HD3 H 1.94 0.01 1 329 33 LYS HE2 H 3.06 0.01 1 330 33 LYS HE3 H 3.06 0.01 1 331 34 N-GLU CA C 57.6 0.1 1 332 34 N-GLU CB C 31.3 0.1 1 333 34 N-GLU CG C 37.2 0.1 1 334 34 N-GLU H H 8.16 0.01 1 335 34 N-GLU HA H 4.31 0.01 1 336 34 N-GLU HB2 H 2.18 0.01 1 337 34 N-GLU HB3 H 2.05 0.01 1 338 34 N-GLU HG2 H 2.37 0.01 2 339 34 N-GLU HG3 H 2.37 0.01 2 340 34 N-GLU HN11 H 6.96 0.01 1 341 34 N-GLU HN12 H 7.47 0.01 1 stop_ save_