data_6061 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the N-terminal 69 Amino Acid Residues of the ColE9 T1-61-DNase Fusion Protein ; _BMRB_accession_number 6061 _BMRB_flat_file_name bmr6061.str _Entry_type original _Submission_date 2004-01-06 _Accession_date 2004-01-07 _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 Tozawa Kaeko . . 2 Macdonald Colin J. . 3 Collins Emily S. . 4 Penfold Christopher N. . 5 James Richard . . 6 Kleanthous Colin . . 7 Clayden Nigel J. . 8 Moore Geoffrey R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 238 "13C chemical shifts" 169 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-10-29 original author . stop_ _Original_release_date 2004-10-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Characterisation of a mobile protein-binding epitope in the translocation domain of colicin E9 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15452437 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Macdonald Colin J. . 2 Tozawa Kaeko . . 3 Collins Emily S. . 4 Penfold Christopher N. . 5 James Richard . . 6 Kleanthous Colin . . 7 Clayden Nigel J. . 8 Moore Geoffrey R. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 30 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 81 _Page_last 96 _Year 2004 _Details . loop_ _Keyword 'colicin E9' TolB translocation '15N relaxation' 'backbone dynamics' stop_ save_ ################################## # Molecular system description # ################################## save_system_T1-61-DNase_fusion_protein _Saveframe_category molecular_system _Mol_system_name 'T1-61-DNase fusion protein' _Abbreviation_common 'T1-61-DNase fusion protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'T1-61-DNase fusion protein' $T1-61-DNase_fusion_protein stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'binding to TolB protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_T1-61-DNase_fusion_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'T1-61-E9DNase fusion protein' _Abbreviation_common 'T1-61-DNase fusion protein' _Molecular_mass 21292 _Mol_thiol_state 'not present' _Details ; Residues 1-61 are the N-terminal sequence of the full length of colicin E9. Residues 62-69 are linker sequence including the thrombin cleavage site. Residues 70-202 are corresponding to the DNase domain of the colicin E9. ; ############################## # Polymer residue sequence # ############################## _Residue_count 202 _Mol_residue_sequence ; MSGGDGRGHNTGAHSTSGNI NGGPTGIGVSGGASDGSGWS SENNPWGGGSGSGIHWGGGS GLVPRGSAMESKRNKPGKAT GKGKPVGDKWLDDAGKDSGA PIPDRIADKLRDKEFKSFDD FRKAVWEEVSKDPELSKNLN PSNKSSVSKGYSPFTPKNQQ VGGRKVYELHHDKPISQGGE VYDMDNIRVTTPKRHIDIHR GK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLY 4 GLY 5 ASP 6 GLY 7 ARG 8 GLY 9 HIS 10 ASN 11 THR 12 GLY 13 ALA 14 HIS 15 SER 16 THR 17 SER 18 GLY 19 ASN 20 ILE 21 ASN 22 GLY 23 GLY 24 PRO 25 THR 26 GLY 27 ILE 28 GLY 29 VAL 30 SER 31 GLY 32 GLY 33 ALA 34 SER 35 ASP 36 GLY 37 SER 38 GLY 39 TRP 40 SER 41 SER 42 GLU 43 ASN 44 ASN 45 PRO 46 TRP 47 GLY 48 GLY 49 GLY 50 SER 51 GLY 52 SER 53 GLY 54 ILE 55 HIS 56 TRP 57 GLY 58 GLY 59 GLY 60 SER 61 GLY 62 LEU 63 VAL 64 PRO 65 ARG 66 GLY 67 SER 68 ALA 69 MET 70 GLU 71 SER 72 LYS 73 ARG 74 ASN 75 LYS 76 PRO 77 GLY 78 LYS 79 ALA 80 THR 81 GLY 82 LYS 83 GLY 84 LYS 85 PRO 86 VAL 87 GLY 88 ASP 89 LYS 90 TRP 91 LEU 92 ASP 93 ASP 94 ALA 95 GLY 96 LYS 97 ASP 98 SER 99 GLY 100 ALA 101 PRO 102 ILE 103 PRO 104 ASP 105 ARG 106 ILE 107 ALA 108 ASP 109 LYS 110 LEU 111 ARG 112 ASP 113 LYS 114 GLU 115 PHE 116 LYS 117 SER 118 PHE 119 ASP 120 ASP 121 PHE 122 ARG 123 LYS 124 ALA 125 VAL 126 TRP 127 GLU 128 GLU 129 VAL 130 SER 131 LYS 132 ASP 133 PRO 134 GLU 135 LEU 136 SER 137 LYS 138 ASN 139 LEU 140 ASN 141 PRO 142 SER 143 ASN 144 LYS 145 SER 146 SER 147 VAL 148 SER 149 LYS 150 GLY 151 TYR 152 SER 153 PRO 154 PHE 155 THR 156 PRO 157 LYS 158 ASN 159 GLN 160 GLN 161 VAL 162 GLY 163 GLY 164 ARG 165 LYS 166 VAL 167 TYR 168 GLU 169 LEU 170 HIS 171 HIS 172 ASP 173 LYS 174 PRO 175 ILE 176 SER 177 GLN 178 GLY 179 GLY 180 GLU 181 VAL 182 TYR 183 ASP 184 MET 185 ASP 186 ASN 187 ILE 188 ARG 189 VAL 190 THR 191 THR 192 PRO 193 LYS 194 ARG 195 HIS 196 ILE 197 ASP 198 ILE 199 HIS 200 ARG 201 GLY 202 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 4293 E9_DNase 66.34 134 100.00 100.00 1.92e-90 PDB 1BXI "Crystal Structure Of The Escherichia Coli Colicin E9 Dnase Domain With Its Cognate Immunity Protein Im9" 65.84 134 99.25 99.25 3.56e-88 PDB 1EMV "Crystal Structure Of Colicin E9 Dnase Domain With Its Cognate Immunity Protein Im9 (1.7 Angstroms)" 66.34 134 100.00 100.00 1.92e-90 PDB 1FR2 "Crystal Structure Of The E9 Dnase Domain With A Mutant Immunity Protein Im9(E41a)" 66.34 134 100.00 100.00 1.92e-90 PDB 1FSJ "Crystal Structure Of The E9 Dnase Domain" 66.34 134 100.00 100.00 1.92e-90 PDB 1V13 "Crystal Structure Of The Mutant His103ala Of The Colicin E9 Dnase Domain In Complex With Zn+2 (2.0 Angstroms)" 66.34 134 99.25 99.25 2.87e-89 PDB 1V14 "Crystal Structure Of The Colicin E9, Mutant His103ala, In Complex With Mg+2 And Dsdna (Resolution 2.9a)" 66.34 134 99.25 99.25 2.87e-89 PDB 1V15 "Crystal Structure Of The Colicin E9, Mutant His103ala, In Complex With Zn+2 And Dsdna (Resolution 2.4a)" 66.34 134 99.25 99.25 2.87e-89 PDB 2GYK "Crystal Structure Of The Complex Of The Colicin E9 Dnase Domain With A Mutant Immunity Protein, Imme9 (D51a)" 66.34 134 100.00 100.00 1.92e-90 PDB 2GZE "Crystal Structure Of The E9 Dnase Domain With A Mutant Immunity Protein Im9 (Y55a)" 66.34 134 100.00 100.00 1.92e-90 PDB 2GZF "Crystal Structure Of The E9 Dnase Domain With A Mutant Immunity Protein Im9 (Y54f)" 66.34 134 100.00 100.00 1.92e-90 PDB 2GZG "Crystal Structure Of The E9 Dnase Domain With A Mutant Immunity Protein Im9 (Y55f)" 66.34 134 100.00 100.00 1.92e-90 PDB 2GZI "Crystal Structure Of The E9 Dnase Domain With A Mutant Immunity Protein Im9 (V34a)" 66.34 134 100.00 100.00 1.92e-90 PDB 2GZJ "Crystal Structure Of The E9 Dnase Domain With A Mutant Immunity Protein Im9 (D51a)" 66.34 134 100.00 100.00 1.92e-90 PDB 2K5X "Chemical Shift Structure Of Colicin E9 Dnase Domain With Its Cognate Immunity Protein Im9" 66.34 134 100.00 100.00 1.92e-90 PDB 2VLN "N75a Mutant Of E9 Dnase Domain In Complex With Im9" 66.34 134 99.25 99.25 1.98e-89 PDB 2VLO "K97a Mutant Of E9 Dnase Domain In Complex With Im9" 66.34 134 99.25 99.25 1.01e-89 PDB 2VLP "R54a Mutant Of E9 Dnase Domain In Complex With Im9" 66.34 134 99.25 99.25 1.98e-89 PDB 2VLQ "F86a Mutant Of E9 Dnase Domain In Complex With Im9" 66.34 134 99.25 99.25 3.41e-89 PDB 2WPT "The Crystal Structure Of Im2 In Complex With Colicin E9 Dnase" 66.34 134 99.25 99.25 6.87e-90 EMBL CAA33862 "colcinin E9 C-terminal fragment [Plasmid ColE9-J]" 65.84 205 100.00 100.00 2.20e-90 PRF 1615299E "colicin E9" 65.84 205 99.25 99.25 7.53e-90 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $T1-61-DNase_fusion_protein 'E. coli' 562 Eubacteria . Escherichia coli 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 $T1-61-DNase_fusion_protein 'recombinant technology' 'E. coli' Escherichia coli B plasmid pNP330 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 $T1-61-DNase_fusion_protein 1.0 mM [U-15N] stop_ save_ save_sample-2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $T1-61-DNase_fusion_protein 0.8 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 499.865 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 599.162 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_(HCA)CO(CA)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name (HCA)CO(CA)NH _Sample_label . save_ save_HCCONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label . save_ save_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_HNN_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNN _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name (HCA)CO(CA)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNN _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.3 0.2 n/a temperature 288 0.1 K stop_ save_ save_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.05 0.2 n/a temperature 288 0.1 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample-1 $sample-2 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'T1-61-DNase fusion protein' _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 . 4 GLY HA2 H 3.859 0.009 2 2 . 4 GLY HA3 H 3.758 0.009 2 3 . 4 GLY C C 174.124 0.104 1 4 . 4 GLY CA C 45.370 0.226 1 5 . 5 ASP H H 8.161 0.011 1 6 . 5 ASP HA H 4.456 0.009 1 7 . 5 ASP HB2 H 2.644 0.009 2 8 . 5 ASP HB3 H 2.560 0.009 2 9 . 5 ASP C C 176.921 0.104 1 10 . 5 ASP CA C 54.042 0.226 1 11 . 5 ASP CB C 41.066 0.226 1 12 . 5 ASP N N 119.851 0.308 1 13 . 6 GLY H H 8.423 0.011 1 14 . 6 GLY HA2 H 3.834 0.009 2 15 . 6 GLY HA3 H 3.777 0.009 2 16 . 6 GLY C C 176.710 0.104 1 17 . 6 GLY CA C 45.552 0.226 1 18 . 6 GLY N N 109.359 0.308 1 19 . 7 ARG H H 8.139 0.011 1 20 . 7 ARG HA H 4.188 0.009 1 21 . 7 ARG HB2 H 1.729 0.009 2 22 . 7 ARG HB3 H 1.639 0.009 2 23 . 7 ARG HG2 H 1.453 0.009 2 24 . 7 ARG HD2 H 3.037 0.009 2 25 . 7 ARG C C 176.914 0.104 1 26 . 7 ARG CA C 56.292 0.226 1 27 . 7 ARG CB C 30.533 0.226 1 28 . 7 ARG N N 120.155 0.308 1 29 . 8 GLY H H 8.377 0.011 1 30 . 8 GLY HA2 H 3.764 0.009 2 31 . 8 GLY HA3 H 3.695 0.009 2 32 . 8 GLY C C 173.909 0.104 1 33 . 8 GLY CA C 45.21 0.226 1 34 . 8 GLY N N 109.048 0.308 1 35 . 9 HIS H H 8.309 0.011 1 36 . 9 HIS HA H 4.571 0.009 1 37 . 9 HIS C C 174.423 0.104 1 38 . 9 HIS CA C 55.409 0.226 1 39 . 9 HIS CB C 29.517 0.226 1 40 . 9 HIS N N 118.421 0.308 1 41 . 10 ASN H H 8.566 0.011 1 42 . 10 ASN HA H 4.653 0.009 1 43 . 10 ASN HB2 H 3.094 0.009 2 44 . 10 ASN HB3 H 2.97 0.009 2 45 . 10 ASN C C 175.361 0.104 1 46 . 10 ASN CA C 53.352 0.226 1 47 . 10 ASN CB C 38.682 0.226 1 48 . 10 ASN N N 120.348 0.308 1 49 . 11 THR H H 8.181 0.011 1 50 . 11 THR HA H 4.324 0.009 1 51 . 11 THR HB H 4.2 0.009 1 52 . 11 THR HG2 H 1.057 0.009 1 53 . 11 THR C C 175.055 0.104 1 54 . 11 THR CA C 61.94 0.226 1 55 . 11 THR CB C 69.615 0.226 1 56 . 11 THR N N 114.084 0.308 1 57 . 12 GLY H H 8.377 0.011 1 58 . 12 GLY HA2 H 3.821 0.009 2 59 . 12 GLY HA3 H 3.753 0.009 2 60 . 12 GLY C C 173.792 0.104 1 61 . 12 GLY CA C 45.222 0.226 1 62 . 12 GLY N N 110.903 0.308 1 63 . 13 ALA H H 8.072 0.011 1 64 . 13 ALA HA H 4.307 0.009 1 65 . 13 ALA HB H 1.164 0.009 1 66 . 13 ALA C C 177.544 0.104 1 67 . 13 ALA CA C 52.608 0.226 1 68 . 13 ALA CB C 19.192 0.226 1 69 . 13 ALA N N 123.433 0.308 1 70 . 14 HIS H H 8.404 0.011 1 71 . 14 HIS HA H 4.581 0.009 1 72 . 14 HIS HB2 H 3.121 0.009 2 73 . 14 HIS HB3 H 3.008 0.009 2 74 . 14 HIS C C 174.639 0.104 1 75 . 14 HIS CA C 55.387 0.226 1 76 . 14 HIS CB C 29.423 0.226 1 77 . 14 HIS N N 117.693 0.308 1 78 . 15 SER H H 8.297 0.011 1 79 . 15 SER HA H 4.393 0.009 1 80 . 15 SER HB2 H 3.773 0.009 2 81 . 15 SER HB3 H 3.711 0.009 2 82 . 15 SER C C 174.844 0.104 1 83 . 15 SER CA C 58.328 0.226 1 84 . 15 SER CB C 63.787 0.226 1 85 . 15 SER N N 117.072 0.308 1 86 . 16 THR H H 8.311 0.011 1 87 . 16 THR HA H 4.315 0.009 1 88 . 16 THR HB H 4.243 0.009 1 89 . 16 THR HG2 H 1.082 0.009 1 90 . 16 THR C C 174.637 0.104 1 91 . 16 THR CA C 61.717 0.226 1 92 . 16 THR CB C 69.666 0.226 1 93 . 16 THR N N 115.634 0.308 1 94 . 17 SER H H 8.261 0.011 1 95 . 17 SER HA H 4.331 0.009 1 96 . 17 SER HB2 H 3.732 0.009 1 97 . 17 SER HB3 H 3.732 0.009 1 98 . 17 SER C C 174.845 0.104 1 99 . 17 SER CA C 58.542 0.226 1 100 . 17 SER CB C 63.788 0.226 1 101 . 17 SER N N 117.648 0.308 1 102 . 18 GLY H H 8.32 0.011 1 103 . 18 GLY HA2 H 3.816 0.009 2 104 . 18 GLY HA3 H 3.753 0.009 2 105 . 18 GLY C C 173.598 0.104 1 106 . 18 GLY CA C 45.222 0.226 1 107 . 18 GLY N N 110.509 0.308 1 108 . 19 ASN H H 8.217 0.011 1 109 . 19 ASN HA H 4.023 0.009 1 110 . 19 ASN HB2 H 2.663 0.009 2 111 . 19 ASN HB3 H 2.577 0.009 2 112 . 19 ASN C C 175.363 0.104 1 113 . 19 ASN CA C 53.117 0.226 1 114 . 19 ASN CB C 38.892 0.226 1 115 . 19 ASN N N 118.618 0.308 1 116 . 20 ILE H H 8.141 0.011 1 117 . 20 ILE HA H 4.023 0.009 1 118 . 20 ILE HB H 1.746 0.009 1 119 . 20 ILE HG12 H 1.287 0.009 2 120 . 20 ILE HG13 H 1.028 0.009 2 121 . 20 ILE HG2 H 0.733 0.009 4 122 . 20 ILE C C 176.086 0.104 1 123 . 20 ILE CA C 61.485 0.226 1 124 . 20 ILE CB C 38.686 0.226 1 125 . 20 ILE N N 121.085 0.308 1 126 . 21 ASN H H 8.468 0.011 1 127 . 21 ASN HA H 4.592 0.009 1 128 . 21 ASN HB2 H 2.738 0.009 2 129 . 21 ASN HB3 H 2.629 0.009 2 130 . 21 ASN C C 175.365 0.104 1 131 . 21 ASN CA C 53.334 0.226 1 132 . 21 ASN CB C 38.897 0.226 1 133 . 21 ASN N N 121.891 0.308 1 134 . 22 GLY H H 8.222 0.011 1 135 . 22 GLY HA2 H 3.827 0.009 1 136 . 22 GLY HA3 H 3.827 0.009 1 137 . 22 GLY C C 174.115 0.104 1 138 . 22 GLY CA C 45.319 0.226 1 139 . 22 GLY N N 109.359 0.308 1 140 . 23 GLY H H 8.021 0.011 1 141 . 23 GLY CA C 44.530 0.226 1 142 . 23 GLY N N 108.438 0.308 1 143 . 24 PRO HA H 4.352 0.009 1 144 . 24 PRO HB2 H 2.139 0.009 2 145 . 24 PRO HG2 H 1.871 0.009 2 146 . 24 PRO HG3 H 1.805 0.009 2 147 . 24 PRO HD2 H 3.469 0.009 1 148 . 24 PRO C C 177.435 0.104 1 149 . 24 PRO CA C 63.265 0.226 1 150 . 24 PRO CB C 32.131 0.226 1 151 . 25 THR H H 8.216 0.011 1 152 . 25 THR HA H 4.233 0.009 1 153 . 25 THR HB H 4.096 0.009 1 154 . 25 THR HG2 H 1.084 0.009 1 155 . 25 THR C C 175.051 0.104 1 156 . 25 THR CA C 61.842 0.226 1 157 . 25 THR CB C 69.827 0.226 1 158 . 25 THR N N 113.066 0.308 1 159 . 26 GLY H H 8.205 0.011 1 160 . 26 GLY HA2 H 3.823 0.009 1 161 . 26 GLY HA3 H 3.823 0.009 1 162 . 26 GLY C C 173.920 0.104 1 163 . 26 GLY CA C 45.272 0.226 1 164 . 26 GLY N N 110.724 0.308 1 165 . 27 ILE H H 7.940 0.011 1 166 . 27 ILE HA H 4.051 0.009 1 167 . 27 ILE HB H 1.721 0.009 1 168 . 27 ILE HG12 H 1.294 0.009 2 169 . 27 ILE HG13 H 1.021 0.009 2 170 . 27 ILE HG2 H 0.764 0.009 1 171 . 27 ILE HD1 H 0.701 0.009 1 172 . 27 ILE C C 176.719 0.104 1 173 . 27 ILE CA C 61.253 0.226 1 174 . 27 ILE CB C 38.672 0.226 1 175 . 27 ILE N N 119.544 0.308 1 176 . 28 GLY H H 8.428 0.011 1 177 . 28 GLY HA2 H 3.611 0.009 2 178 . 28 GLY HA3 H 3.694 0.009 2 179 . 28 GLY C C 174.004 0.104 1 180 . 28 GLY CA C 45.230 0.226 1 181 . 28 GLY N N 112.925 0.308 1 182 . 29 VAL H H 7.918 0.011 1 183 . 29 VAL HA H 4.044 0.009 1 184 . 29 VAL HB H 1.967 0.009 1 185 . 29 VAL HG1 H 0.770 0.009 1 186 . 29 VAL HG2 H 0.770 0.009 1 187 . 29 VAL C C 176.337 0.104 1 188 . 29 VAL CA C 62.139 0.226 1 189 . 29 VAL CB C 32.802 0.226 1 190 . 29 VAL N N 118.807 0.308 1 191 . 30 SER H H 8.398 0.011 1 192 . 30 SER HA H 4.297 0.009 1 193 . 30 SER HB2 H 3.733 0.009 1 194 . 30 SER HB3 H 3.733 0.009 1 195 . 30 SER C C 174.944 0.104 1 196 . 30 SER CA C 58.333 0.226 1 197 . 30 SER CB C 63.734 0.226 1 198 . 30 SER N N 119.235 0.308 1 199 . 31 GLY H H 8.388 0.011 1 200 . 31 GLY HA2 H 3.823 0.009 1 201 . 31 GLY HA3 H 3.823 0.009 1 202 . 31 GLY C C 174.428 0.104 1 203 . 31 GLY CA C 45.446 0.226 1 204 . 31 GLY N N 111.096 0.308 1 205 . 32 GLY H H 8.17 0.011 1 206 . 32 GLY HA2 H 3.826 0.009 2 207 . 32 GLY HA3 H 3.773 0.009 2 208 . 32 GLY C C 173.699 0.104 1 209 . 32 GLY CA C 45.004 0.226 1 210 . 32 GLY N N 108.588 0.308 1 211 . 33 ALA H H 8.164 0.011 1 212 . 33 ALA HA H 4.207 0.009 1 213 . 33 ALA HB H 1.246 0.009 1 214 . 33 ALA C C 178.060 0.104 1 215 . 33 ALA CA C 52.657 0.226 1 216 . 33 ALA CB C 19.473 0.226 1 217 . 33 ALA N N 123.554 0.308 1 218 . 34 SER H H 8.327 0.011 1 219 . 34 SER HA H 4.304 0.009 1 220 . 34 SER HB2 H 3.756 0.009 2 221 . 34 SER HB3 H 3.694 0.009 2 222 . 34 SER C C 174.350 0.104 1 223 . 34 SER CA C 58.320 0.226 1 224 . 34 SER CB C 63.732 0.226 1 225 . 34 SER N N 115.046 0.308 1 226 . 35 ASP H H 8.172 0.011 1 227 . 35 ASP HA H 4.593 0.009 1 228 . 35 ASP HB2 H 3.034 0.009 2 229 . 35 ASP HB3 H 2.720 0.009 2 230 . 35 ASP C C 176.817 0.104 1 231 . 35 ASP CA C 54.072 0.226 1 232 . 35 ASP CB C 40.932 0.226 1 233 . 35 ASP N N 121.703 0.308 1 234 . 36 GLY H H 8.254 0.011 1 235 . 36 GLY HA2 H 3.845 0.009 2 236 . 36 GLY HA3 H 3.759 0.009 2 237 . 36 GLY C C 174.529 0.104 1 238 . 36 GLY CA C 45.445 0.226 1 239 . 36 GLY N N 109.262 0.308 1 240 . 37 SER H H 8.109 0.011 1 241 . 37 SER HA H 4.227 0.009 1 242 . 37 SER HB2 H 3.721 0.009 2 243 . 37 SER C C 174.949 0.104 1 244 . 37 SER CA C 58.995 0.226 1 245 . 37 SER CB C 63.830 0.226 1 246 . 37 SER N N 115.804 0.308 1 247 . 38 GLY H H 8.333 0.011 1 248 . 38 GLY HA2 H 3.769 0.009 2 249 . 38 GLY HA3 H 3.706 0.009 2 250 . 38 GLY C C 174.733 0.104 1 251 . 38 GLY CA C 45.220 0.226 1 252 . 38 GLY N N 110.290 0.308 1 253 . 39 TRP H H 7.94 0.011 1 254 . 39 TRP HA H 4.546 0.009 1 255 . 39 TRP HB2 H 3.128 0.009 2 256 . 39 TRP HB3 H 3.07 0.009 2 257 . 39 TRP C C 176.085 0.104 1 258 . 39 TRP CA C 57.427 0.226 1 259 . 39 TRP CB C 29.870 0.226 1 260 . 39 TRP N N 121.024 0.308 1 261 . 40 SER H H 8.026 0.011 1 262 . 40 SER HA H 4.269 0.009 1 263 . 40 SER HB2 H 3.685 0.009 2 264 . 40 SER HB3 H 3.543 0.009 2 265 . 40 SER C C 178.483 0.104 1 266 . 40 SER CA C 57.851 0.226 1 267 . 40 SER CB C 64.078 0.226 1 268 . 40 SER N N 117.553 0.308 1 269 . 41 SER H H 8.218 0.011 1 270 . 41 SER HA H 4.151 0.009 1 271 . 41 SER HB2 H 3.778 0.009 2 272 . 41 SER HB3 H 3.691 0.009 2 273 . 41 SER C C 174.723 0.104 1 274 . 41 SER CA C 59.002 0.226 1 275 . 41 SER CB C 63.596 0.226 1 276 . 41 SER N N 117.841 0.308 1 277 . 42 GLU H H 8.265 0.011 1 278 . 42 GLU HA H 4.068 0.009 1 279 . 42 GLU HB2 H 2.095 0.009 4 280 . 42 GLU C C 176.006 0.104 1 281 . 42 GLU CA C 57.062 0.226 1 282 . 42 GLU CB C 30.076 0.226 1 283 . 42 GLU N N 121.313 0.308 1 284 . 43 ASN H H 8.069 0.011 1 285 . 43 ASN HA H 4.508 0.009 1 286 . 43 ASN HB2 H 2.61 0.009 2 287 . 43 ASN HB3 H 2.481 0.009 2 288 . 43 ASN C C 174.112 0.104 1 289 . 43 ASN CA C 53.099 0.226 1 290 . 43 ASN CB C 38.892 0.226 1 291 . 43 ASN N N 117.941 0.308 1 292 . 44 ASN H H 8.039 0.011 1 293 . 44 ASN CA C 51.333 0.226 1 294 . 44 ASN CB C 38.655 0.226 1 295 . 44 ASN N N 118.998 0.308 1 296 . 45 PRO HA H 4.135 0.009 1 297 . 45 PRO HB2 H 1.847 0.009 2 298 . 45 PRO HB3 H 1.583 0.009 2 299 . 45 PRO HG2 H 1.303 0.009 2 300 . 45 PRO HD2 H 3.343 0.009 2 301 . 45 PRO HD3 H 3.197 0.009 2 302 . 45 PRO C C 176.616 0.104 1 303 . 45 PRO CA C 63.695 0.226 1 304 . 45 PRO CB C 31.640 0.226 1 305 . 46 TRP H H 7.838 0.011 1 306 . 46 TRP HA H 4.553 0.009 1 307 . 46 TRP HB2 H 3.188 0.009 2 308 . 46 TRP HB3 H 3.055 0.009 2 309 . 46 TRP C C 176.783 0.104 1 310 . 46 TRP CA C 57.174 0.226 1 311 . 46 TRP CB C 28.970 0.226 1 312 . 46 TRP N N 119.192 0.308 1 313 . 47 GLY H H 7.883 0.011 1 314 . 47 GLY HA2 H 3.739 0.009 1 315 . 47 GLY HA3 H 3.739 0.009 1 316 . 47 GLY C C 174.426 0.104 1 317 . 47 GLY CA C 45.472 0.226 1 318 . 47 GLY N N 109.981 0.308 1 319 . 48 GLY H H 7.782 0.011 1 320 . 48 GLY CA C 45.472 0.226 1 321 . 48 GLY N N 108.009 0.308 1 322 . 49 GLY HA2 H 3.850 0.009 1 323 . 49 GLY HA3 H 3.850 0.009 1 324 . 49 GLY C C 174.328 0.104 1 325 . 49 GLY CA C 45.225 0.226 1 326 . 50 SER H H 8.254 0.011 1 327 . 50 SER CA C 58.551 0.226 1 328 . 50 SER CB C 63.83 0.226 1 329 . 50 SER N N 115.626 0.308 1 330 . 51 GLY HA2 H 3.790 0.009 1 331 . 51 GLY HA3 H 3.790 0.009 1 332 . 51 GLY C C 174.117 0.104 1 333 . 51 GLY CA C 45.432 0.226 1 334 . 52 SER H H 8.109 0.011 1 335 . 52 SER HA H 4.224 0.009 1 336 . 52 SER HB2 H 3.713 0.009 1 337 . 52 SER HB3 H 3.713 0.009 1 338 . 52 SER C C 174.948 0.104 1 339 . 52 SER CA C 58.774 0.226 1 340 . 52 SER CB C 63.737 0.226 1 341 . 52 SER N N 115.336 0.308 1 342 . 53 GLY H H 8.333 0.011 1 343 . 53 GLY HA2 H 3.774 0.009 1 344 . 53 GLY HA3 H 3.774 0.009 1 345 . 53 GLY C C 173.807 0.104 1 346 . 53 GLY CA C 45.242 0.226 1 347 . 53 GLY N N 110.598 0.308 1 348 . 54 ILE H H 7.783 0.011 1 349 . 54 ILE HA H 3.882 0.009 1 350 . 54 ILE HB H 1.533 0.009 1 351 . 54 ILE HG12 H 1.083 0.009 2 352 . 54 ILE HG13 H 0.88 0.009 2 353 . 54 ILE HG2 H 0.616 0.009 1 354 . 54 ILE HD1 H 0.473 0.009 1 355 . 54 ILE C C 175.879 0.104 1 356 . 54 ILE CA C 61.246 0.226 1 357 . 54 ILE CB C 38.662 0.226 1 358 . 54 ILE N N 119.481 0.308 1 359 . 55 HIS H H 8.336 0.011 1 360 . 55 HIS HA H 4.553 0.009 1 361 . 55 HIS HB2 H 2.965 0.009 2 362 . 55 HIS HB3 H 2.86 0.009 2 363 . 55 HIS C C 173.702 0.104 1 364 . 55 HIS CA C 55.073 0.226 1 365 . 55 HIS CB C 29.407 0.226 1 366 . 55 HIS N N 122.566 0.308 1 367 . 56 TRP H H 8.141 0.011 1 368 . 56 TRP HA H 4.515 0.009 1 369 . 56 TRP HB2 H 3.122 0.009 2 370 . 56 TRP HB3 H 3.037 0.009 2 371 . 56 TRP C C 176.507 0.104 1 372 . 56 TRP CA C 57.383 0.226 1 373 . 56 TRP CB C 29.854 0.226 1 374 . 56 TRP N N 123.240 0.308 1 375 . 57 GLY H H 8.280 0.011 1 376 . 57 GLY HA2 H 3.702 0.009 1 377 . 57 GLY HA3 H 3.702 0.009 1 378 . 57 GLY C C 174.427 0.104 1 379 . 57 GLY CA C 45.393 0.226 1 380 . 57 GLY N N 111.384 0.308 1 381 . 58 GLY H H 7.567 0.011 1 382 . 58 GLY HA2 H 3.822 0.009 2 383 . 58 GLY HA3 H 3.750 0.009 2 384 . 58 GLY C C 174.529 0.104 1 385 . 58 GLY CA C 45.393 0.226 1 386 . 58 GLY N N 107.816 0.308 1 387 . 59 GLY H H 8.109 0.011 1 388 . 59 GLY HA2 H 3.847 0.009 2 389 . 59 GLY HA3 H 3.789 0.009 2 390 . 59 GLY C C 174.225 0.104 1 391 . 59 GLY CA C 45.225 0.226 1 392 . 59 GLY N N 108.489 0.308 1 393 . 60 SER H H 8.288 0.011 1 394 . 60 SER HA H 4.328 0.009 1 395 . 60 SER HB2 H 3.755 0.009 1 396 . 60 SER HB3 H 3.755 0.009 1 397 . 60 SER C C 174.837 0.104 1 398 . 60 SER CA C 58.542 0.226 1 399 . 60 SER CB C 63.742 0.226 1 400 . 60 SER N N 115.529 0.308 1 401 . 61 GLY H H 8.413 0.011 1 402 . 61 GLY HA2 H 3.769 0.009 2 403 . 61 GLY HA3 H 3.700 0.009 2 404 . 61 GLY C C 173.798 0.104 1 405 . 61 GLY CA C 45.225 0.226 1 406 . 61 GLY N N 110.598 0.308 1 407 . 62 LEU H H 7.943 0.011 1 408 . 62 LEU HA H 4.216 0.009 1 409 . 62 LEU HB2 H 1.449 0.009 2 410 . 62 LEU HG H 1.394 0.009 2 411 . 62 LEU HD1 H 0.741 0.009 2 412 . 62 LEU HD2 H 0.691 0.009 2 413 . 62 LEU C C 177.026 0.104 1 414 . 62 LEU CA C 55.056 0.226 1 415 . 62 LEU CB C 42.405 0.226 1 416 . 62 LEU N N 121.119 0.308 1 417 . 63 VAL H H 8.023 0.011 1 418 . 63 VAL CA C 59.653 0.226 1 419 . 63 VAL CB C 32.672 0.226 1 420 . 63 VAL N N 122.470 0.308 1 421 . 64 PRO HA H 4.225 0.009 1 422 . 64 PRO HB2 H 2.104 0.009 2 423 . 64 PRO HB3 H 1.867 0.009 2 424 . 64 PRO HG2 H 1.771 0.009 2 425 . 64 PRO HG3 H 1.73 0.009 2 426 . 64 PRO HD2 H 3.689 0.009 2 427 . 64 PRO HD3 H 3.474 0.009 2 428 . 64 PRO C C 176.725 0.104 1 429 . 64 PRO CA C 63.274 0.226 1 430 . 64 PRO CB C 32.105 0.226 1 431 . 65 ARG H H 8.409 0.011 1 432 . 65 ARG HA H 4.152 0.009 1 433 . 65 ARG HB2 H 1.713 0.009 2 434 . 65 ARG HB3 H 1.632 0.009 2 435 . 65 ARG HG2 H 1.541 0.009 2 436 . 65 ARG HG3 H 1.503 0.009 2 437 . 65 ARG HD2 H 3.029 0.009 1 438 . 65 ARG HD3 H 3.029 0.009 1 439 . 65 ARG C C 176.928 0.104 1 440 . 65 ARG CA C 56.331 0.226 1 441 . 65 ARG CB C 30.780 0.226 1 442 . 65 ARG N N 121.891 0.308 1 443 . 66 GLY H H 8.455 0.011 1 444 . 66 GLY HA2 H 3.760 0.009 1 445 . 66 GLY HA3 H 3.760 0.009 1 446 . 66 GLY C C 174.220 0.104 1 447 . 66 GLY CA C 45.448 0.226 1 448 . 66 GLY N N 110.226 0.308 1 449 . 67 SER H H 8.175 0.011 1 450 . 67 SER HA H 4.292 0.009 1 451 . 67 SER HB2 H 3.807 0.009 2 452 . 67 SER HB3 H 3.731 0.009 2 453 . 67 SER C C 174.847 0.104 1 454 . 67 SER CA C 58.542 0.226 1 455 . 67 SER CB C 63.742 0.226 1 456 . 67 SER N N 115.741 0.308 1 457 . 68 ALA H H 8.434 0.011 1 458 . 68 ALA HA H 3.768 0.009 1 459 . 68 ALA HB H 1.288 0.009 1 460 . 68 ALA C C 178.480 0.104 1 461 . 68 ALA CA C 53.356 0.226 1 462 . 68 ALA CB C 18.810 0.226 1 463 . 68 ALA N N 125.938 0.308 1 464 . 69 MET H H 8.203 0.011 1 465 . 69 MET CA C 56.300 0.226 1 466 . 69 MET CB C 32.605 0.226 1 467 . 69 MET N N 118.229 0.308 1 stop_ save_