data_10005 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for ChitinaseC chitin binding domain ; _BMRB_accession_number 10005 _BMRB_flat_file_name bmr10005.str _Entry_type original _Submission_date 2005-10-12 _Accession_date 2005-10-12 _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 Akagi Ken-ichi . . 2 Ikegami Takahisa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 261 "13C chemical shifts" 188 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-06-13 original author . stop_ _Original_release_date 2007-06-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Identification of the Substrate Interaction Region of the Chitin-Binding Domain of Streptomyces griseus Chitinase C ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16567413 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Akagi Ken-ichi . . 2 Watanabe Jun . . 3 Hara Masashi . . 4 Kezuka Yuichiro . . 5 Chikaishi Eriko . . 6 Yamaguchi Tohru . . 7 Akutsu Hideo . . 8 Nonaka Takamasa . . 9 Watanabe Takeshi . . 10 Takahisa Ikegami . . stop_ _Journal_abbreviation 'J. Biochem.' _Journal_volume 139 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 483 _Page_last 493 _Year 2006 _Details . loop_ _Keyword ChBD Chitinase 'Chitin Binding Domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ChiC ChBD' _Enzyme_commission_number 3.2.1.14 loop_ _Mol_system_component_name _Mol_label ChBD $ChBD_peptide stop_ _System_molecular_weight 5700 _System_physical_state native _System_oligomer_state 'protein monomer' _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ChBD_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'ChitinaseC chitin binding domain' _Molecular_mass 5741 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; MATCATAWSSSSVYTNGGTV SYNGRNYTAKWWTQNERPGT SDVWADKGACGTGS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 THR 4 CYS 5 ALA 6 THR 7 ALA 8 TRP 9 SER 10 SER 11 SER 12 SER 13 VAL 14 TYR 15 THR 16 ASN 17 GLY 18 GLY 19 THR 20 VAL 21 SER 22 TYR 23 ASN 24 GLY 25 ARG 26 ASN 27 TYR 28 THR 29 ALA 30 LYS 31 TRP 32 TRP 33 THR 34 GLN 35 ASN 36 GLU 37 ARG 38 PRO 39 GLY 40 THR 41 SER 42 ASP 43 VAL 44 TRP 45 ALA 46 ASP 47 LYS 48 GLY 49 ALA 50 CYS 51 GLY 52 THR 53 GLY 54 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-19 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 1WVU "Crystal Structure Of Chitinase C From Streptomyces Griseus Hut6037" 96.30 265 100.00 100.00 2.39e-26 PDB 1WVV "Crystal Structure Of Chitinase C Mutant E147q" 96.30 265 100.00 100.00 2.32e-26 PDB 2D49 "Solution Structure Of The Chitin-Binding Domain Of Streptomyces Griseus Chitinase C" 98.15 53 100.00 100.00 1.17e-27 PDB 2DBT "Crystal Structure Of Chitinase C From Streptomyces Griseus Hut6037" 96.30 265 100.00 100.00 2.39e-26 DBJ BAA23739 "chitinase C [Streptomyces griseus]" 96.30 294 100.00 100.00 1.74e-26 DBJ BAG20229 "chitinase C [Streptomyces griseus subsp. griseus NBRC 13350]" 96.30 294 100.00 100.00 1.74e-26 GB ADQ43777 "ChiN, partial [Streptomyces sp. ABRIINW 18]" 96.30 289 98.08 98.08 6.11e-26 GB EGE43002 "Chitinase [Streptomyces sp. ACT-1]" 96.30 294 100.00 100.00 1.74e-26 GB KND35043 "chitinase [Streptomyces europaeiscabiei]" 96.30 294 98.08 98.08 5.52e-26 GB KPL31411 "chitinase [Streptomyces anulatus]" 96.30 294 98.08 98.08 5.52e-26 GB KQX37120 "chitinase [Streptomyces sp. Root1295]" 96.30 294 98.08 98.08 5.52e-26 REF WP_003967541 "MULTISPECIES: chitinase [Streptomyces]" 96.30 294 100.00 100.00 1.74e-26 REF WP_026291187 "chitinase [Streptomyces sp. CNB091]" 96.30 293 98.08 98.08 5.29e-26 REF WP_050358467 "MULTISPECIES: chitinase [Streptomyces]" 96.30 294 98.08 98.08 5.52e-26 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $ChBD_peptide 'Streptomyces griseinus' 66893 Bacteria . Streptomyces griseinus HUT6037 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 $ChBD_peptide 'recombinant technology' . . . . . 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 $ChBD_peptide 1.0 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX500 _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX600 _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1 save_ save_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label $sample_1 save_ save_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label $sample_1 save_ save_NOESY-15N-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-15N-HSQC _Sample_label $sample_1 save_ save_TOCSY-15N-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-15N-HSQC _Sample_label $sample_1 save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_CBCANH_10 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_1 save_ save_HBHA(CBCACO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label $sample_1 save_ save_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_C(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label $sample_1 save_ save_H(CCO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label $sample_1 save_ save_(HB)CB(CGCD)HD_15 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $sample_1 save_ save_(HB)CB(CGCDCE)HE_16 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $sample_1 save_ save_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H-13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H-1H_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H-1H_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESY-15N-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_TOCSY-15N-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HN(CA)CO _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCANH _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HBHA(CBCACO)NH _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_C(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_H(CCO)NH _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_(HB)CB(CGCD)HD _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _BMRB_pulse_sequence_accession_number . _Details . save_ save_(HB)CB(CGCDCE)HE _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.02 pH temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assignment_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N HSQC' '1H-13C HSQC' '1H-1H TOCSY' '1H-1H NOESY' NOESY-15N-HSQC TOCSY-15N-HSQC HNCO HN(CA)CO CBCA(CO)NH CBCANH HBHA(CBCACO)NH HCCH-TOCSY C(CO)NH H(CCO)NH (HB)CB(CGCD)HD (HB)CB(CGCDCE)HE stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $DSS _Mol_system_component_name ChBD _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 2 2 ALA H H 8.61 0.00 1 2 2 2 ALA HA H 4.47 0.00 1 3 2 2 ALA HB H 1.38 0.01 1 4 2 2 ALA C C 177.04 0.01 1 5 2 2 ALA CA C 51.80 0.04 1 6 2 2 ALA CB C 19.84 0.02 1 7 2 2 ALA N N 127.89 0.02 1 8 3 3 THR H H 8.41 0.01 1 9 3 3 THR HA H 4.34 0.01 1 10 3 3 THR HB H 4.01 0.00 1 11 3 3 THR HG2 H 1.26 0.01 1 12 3 3 THR C C 176.40 0.02 1 13 3 3 THR CA C 62.34 0.04 1 14 3 3 THR CB C 69.65 0.01 1 15 3 3 THR CG2 C 22.10 0.03 1 16 3 3 THR N N 116.70 0.03 1 17 4 4 CYS HB2 H 2.71 0.01 2 18 4 4 CYS H H 9.23 0.01 1 19 4 4 CYS HA H 4.84 0.01 1 20 4 4 CYS HB3 H 3.13 0.00 2 21 4 4 CYS C C 175.18 0.01 1 22 4 4 CYS CA C 54.53 0.04 1 23 4 4 CYS CB C 39.24 0.04 1 24 4 4 CYS N N 125.27 0.04 1 25 5 5 ALA H H 9.28 0.00 1 26 5 5 ALA HA H 4.38 0.00 1 27 5 5 ALA HB H 1.30 0.01 1 28 5 5 ALA C C 176.55 0.01 1 29 5 5 ALA CA C 50.99 0.05 1 30 5 5 ALA CB C 19.42 0.09 1 31 5 5 ALA N N 127.32 0.02 1 32 6 6 THR H H 8.35 0.00 1 33 6 6 THR HA H 3.91 0.00 1 34 6 6 THR HB H 4.18 0.00 1 35 6 6 THR HG2 H 1.44 0.01 1 36 6 6 THR C C 173.97 0.01 1 37 6 6 THR CA C 64.51 0.04 1 38 6 6 THR CB C 69.17 0.01 1 39 6 6 THR CG2 C 22.10 0.07 1 40 6 6 THR N N 119.19 0.04 1 41 7 7 ALA H H 8.54 0.01 1 42 7 7 ALA HA H 4.54 0.01 1 43 7 7 ALA HB H 1.48 0.01 1 44 7 7 ALA C C 179.31 0.00 1 45 7 7 ALA CA C 53.02 0.02 1 46 7 7 ALA CB C 18.92 0.03 1 47 7 7 ALA N N 128.63 0.01 1 48 8 8 TRP HB2 H 3.14 0.01 2 49 8 8 TRP H H 9.00 0.01 1 50 8 8 TRP HA H 3.99 0.01 1 51 8 8 TRP HB3 H 2.55 0.01 2 52 8 8 TRP HD1 H 6.40 0.00 1 53 8 8 TRP HE1 H 9.76 0.00 1 54 8 8 TRP HE3 H 7.42 0.00 1 55 8 8 TRP HZ2 H 7.00 0.01 1 56 8 8 TRP HZ3 H 7.05 0.00 1 57 8 8 TRP HH2 H 6.74 0.00 1 58 8 8 TRP C C 174.58 0.01 1 59 8 8 TRP CA C 59.93 0.02 1 60 8 8 TRP CB C 28.81 0.03 1 61 8 8 TRP CD1 C 126.1 0.01 1 62 8 8 TRP CZ2 C 112.8 0.01 1 63 8 8 TRP N N 124.30 0.03 1 64 8 8 TRP NE1 N 129.28 0.02 1 65 9 9 SER HB2 H 3.69 0.00 2 66 9 9 SER H H 7.62 0.00 1 67 9 9 SER HA H 4.46 0.00 1 68 9 9 SER HB3 H 3.55 0.01 2 69 9 9 SER C C 174.90 0.02 1 70 9 9 SER CA C 54.84 0.05 1 71 9 9 SER CB C 64.36 0.07 1 72 9 9 SER N N 121.79 0.02 1 73 10 10 SER HB2 H 4.09 0.01 2 74 10 10 SER H H 8.32 0.01 1 75 10 10 SER HA H 3.32 0.00 1 76 10 10 SER HB3 H 3.60 0.00 2 77 10 10 SER C C 173.72 0.02 1 78 10 10 SER CA C 60.41 0.08 1 79 10 10 SER CB C 63.14 0.08 1 80 10 10 SER N N 123.54 0.03 1 81 11 11 SER HB2 H 3.82 0.00 2 82 11 11 SER H H 7.49 0.01 1 83 11 11 SER HA H 4.42 0.00 1 84 11 11 SER HB3 H 3.67 0.01 2 85 11 11 SER C C 175.84 0.00 1 86 11 11 SER CA C 58.19 0.01 1 87 11 11 SER CB C 64.01 0.03 1 88 11 11 SER N N 111.93 0.01 1 89 12 12 SER HB2 H 3.44 0.00 2 90 12 12 SER H H 6.75 0.00 1 91 12 12 SER HA H 4.20 0.00 1 92 12 12 SER HB3 H 3.12 0.01 2 93 12 12 SER C C 171.77 0.01 1 94 12 12 SER CA C 59.22 0.05 1 95 12 12 SER CB C 64.32 0.04 1 96 12 12 SER N N 119.05 0.04 1 97 13 13 VAL H H 8.06 0.00 1 98 13 13 VAL HA H 4.01 0.00 1 99 13 13 VAL HB H 1.57 0.00 1 100 13 13 VAL HG1 H 0.28 0.01 1 101 13 13 VAL HG2 H 0.76 0.01 1 102 13 13 VAL C C 175.49 0.01 1 103 13 13 VAL CA C 61.55 0.02 1 104 13 13 VAL CB C 32.69 0.03 1 105 13 13 VAL CG1 C 21.12 0.05 1 106 13 13 VAL CG2 C 21.43 0.05 1 107 13 13 VAL N N 123.28 0.01 1 108 14 14 TYR HB2 H 2.80 0.01 2 109 14 14 TYR H H 8.62 0.00 1 110 14 14 TYR HA H 4.78 0.01 1 111 14 14 TYR HB3 H 2.58 0.01 2 112 14 14 TYR HD1 H 7.20 0.01 3 113 14 14 TYR HE1 H 6.87 0.01 3 114 14 14 TYR C C 173.32 0.01 1 115 14 14 TYR CA C 56.19 0.03 1 116 14 14 TYR CB C 40.61 0.07 1 117 14 14 TYR CE2 C 119.5 0.01 3 118 14 14 TYR N N 126.74 0.02 1 119 15 15 THR H H 8.12 0.00 1 120 15 15 THR HA H 4.28 0.01 1 121 15 15 THR HB H 4.32 0.01 1 122 15 15 THR HG2 H 1.11 0.01 1 123 15 15 THR C C 173.12 0.01 1 124 15 15 THR CA C 59.19 0.05 1 125 15 15 THR CB C 70.87 0.02 1 126 15 15 THR CG2 C 21.57 0.04 1 127 15 15 THR N N 109.17 0.01 1 128 16 16 ASN HB2 H 2.68 0.01 2 129 16 16 ASN H H 8.19 0.00 1 130 16 16 ASN HA H 3.87 0.01 1 131 16 16 ASN HB3 H 2.64 0.01 2 132 16 16 ASN HD21 H 7.51 0.01 2 133 16 16 ASN HD22 H 6.84 0.00 2 134 16 16 ASN C C 176.59 0.00 1 135 16 16 ASN CA C 55.03 0.02 1 136 16 16 ASN CB C 38.64 0.06 1 137 16 16 ASN N N 114.72 0.01 1 138 16 16 ASN ND2 N 112.00 0.02 1 139 17 17 GLY HA2 H 4.45 0.01 2 140 17 17 GLY H H 8.85 0.00 1 141 17 17 GLY HA3 H 3.48 0.01 2 142 17 17 GLY C C 175.47 0.00 1 143 17 17 GLY CA C 45.03 0.02 1 144 17 17 GLY N N 114.97 0.02 1 145 18 18 GLY HA2 H 4.28 0.00 2 146 18 18 GLY H H 9.07 0.01 1 147 18 18 GLY HA3 H 3.94 0.01 2 148 18 18 GLY C C 172.84 0.00 1 149 18 18 GLY CA C 46.90 0.01 1 150 18 18 GLY N N 112.29 0.02 1 151 19 19 THR H H 8.64 0.01 1 152 19 19 THR HA H 5.86 0.01 1 153 19 19 THR HB H 4.01 0.00 1 154 19 19 THR HG2 H 1.16 0.01 1 155 19 19 THR C C 173.83 0.01 1 156 19 19 THR CA C 61.67 0.05 1 157 19 19 THR CB C 71.26 0.02 1 158 19 19 THR CG2 C 20.43 0.02 1 159 19 19 THR N N 121.21 0.01 1 160 20 20 VAL H H 9.03 0.00 1 161 20 20 VAL HA H 5.34 0.01 1 162 20 20 VAL HB H 2.16 0.01 1 163 20 20 VAL HG1 H 0.60 0.01 1 164 20 20 VAL HG2 H -0.15 0.01 1 165 20 20 VAL C C 174.21 0.03 1 166 20 20 VAL CA C 58.07 0.02 1 167 20 20 VAL CB C 36.33 0.02 1 168 20 20 VAL CG1 C 23.48 0.04 1 169 20 20 VAL CG2 C 18.36 0.01 1 170 20 20 VAL N N 118.39 0.01 1 171 21 21 SER HB2 H 4.04 0.01 2 172 21 21 SER H H 8.11 0.01 1 173 21 21 SER HA H 5.99 0.01 1 174 21 21 SER HB3 H 3.63 0.01 2 175 21 21 SER C C 174.83 0.01 1 176 21 21 SER CA C 56.07 0.03 1 177 21 21 SER CB C 67.89 0.09 1 178 21 21 SER N N 110.94 0.02 1 179 22 22 TYR HB2 H 2.65 0.01 2 180 22 22 TYR H H 9.21 0.00 1 181 22 22 TYR HA H 4.60 0.00 1 182 22 22 TYR HB3 H 2.38 0.01 2 183 22 22 TYR HD1 H 6.93 0.00 3 184 22 22 TYR HE1 H 6.72 0.00 3 185 22 22 TYR C C 175.07 0.03 1 186 22 22 TYR CA C 59.11 0.03 1 187 22 22 TYR CB C 40.96 0.01 1 188 22 22 TYR CD1 C 132.96 0.00 3 189 22 22 TYR CE1 C 118.36 0.00 3 190 22 22 TYR N N 119.38 0.02 1 191 23 23 ASN HB2 H 2.93 0.01 2 192 23 23 ASN H H 8.80 0.00 1 193 23 23 ASN HA H 4.11 0.00 1 194 23 23 ASN HB3 H 2.01 0.01 2 195 23 23 ASN HD21 H 7.14 0.00 2 196 23 23 ASN HD22 H 6.53 0.00 2 197 23 23 ASN C C 174.99 0.09 1 198 23 23 ASN CA C 53.38 0.02 1 199 23 23 ASN CB C 37.48 0.04 1 200 23 23 ASN N N 128.01 0.03 1 201 23 23 ASN ND2 N 110.52 0.01 1 202 24 24 GLY HA2 H 4.04 0.01 2 203 24 24 GLY H H 8.78 0.00 1 204 24 24 GLY HA3 H 3.63 0.00 2 205 24 24 GLY C C 174.28 0.02 1 206 24 24 GLY CA C 46.20 0.03 1 207 24 24 GLY N N 102.98 0.02 1 208 25 25 ARG HB2 H 1.37 0.01 2 209 25 25 ARG HD2 H 3.31 0.01 2 210 25 25 ARG HG2 H 1.53 0.01 2 211 25 25 ARG H H 7.47 0.01 1 212 25 25 ARG HA H 4.73 0.01 1 213 25 25 ARG HB3 H 1.23 0.00 2 214 25 25 ARG HG3 H 1.18 0.01 2 215 25 25 ARG HD3 H 2.92 0.00 2 216 25 25 ARG C C 174.59 0.02 1 217 25 25 ARG CA C 54.62 0.02 1 218 25 25 ARG CB C 33.93 0.01 1 219 25 25 ARG CG C 28.27 0.04 1 220 25 25 ARG CD C 42.99 0.01 1 221 25 25 ARG N N 117.65 0.01 1 222 26 26 ASN HB2 H 2.30 0.01 2 223 26 26 ASN H H 8.11 0.00 1 224 26 26 ASN HA H 5.70 0.01 1 225 26 26 ASN HB3 H 2.25 0.01 2 226 26 26 ASN HD21 H 7.35 0.00 2 227 26 26 ASN HD22 H 6.70 0.00 2 228 26 26 ASN C C 174.26 0.04 1 229 26 26 ASN CA C 51.23 0.03 1 230 26 26 ASN CB C 40.90 0.03 1 231 26 26 ASN N N 118.27 0.01 1 232 26 26 ASN ND2 N 108.73 0.01 1 233 27 27 TYR HB2 H 2.86 0.01 2 234 27 27 TYR H H 9.42 0.00 1 235 27 27 TYR HA H 5.52 0.01 1 236 27 27 TYR HB3 H 2.12 0.01 2 237 27 27 TYR HD1 H 6.59 0.01 3 238 27 27 TYR HE1 H 6.84 0.01 3 239 27 27 TYR C C 175.25 0.01 1 240 27 27 TYR CA C 56.59 0.03 1 241 27 27 TYR CB C 44.86 0.02 1 242 27 27 TYR CD1 C 132.89 0.00 3 243 27 27 TYR CE1 C 118.6 0.00 3 244 27 27 TYR N N 115.68 0.01 1 245 28 28 THR H H 9.03 0.00 1 246 28 28 THR HA H 5.70 0.01 1 247 28 28 THR HB H 3.66 0.00 1 248 28 28 THR HG2 H 1.19 0.01 1 249 28 28 THR C C 174.12 0.01 1 250 28 28 THR CA C 60.95 0.01 1 251 28 28 THR CB C 72.16 0.05 1 252 28 28 THR CG2 C 22.43 0.05 1 253 28 28 THR N N 116.28 0.01 1 254 29 29 ALA H H 9.25 0.00 1 255 29 29 ALA HA H 3.74 0.01 1 256 29 29 ALA HB H 0.58 0.01 1 257 29 29 ALA C C 179.46 0.01 1 258 29 29 ALA CA C 52.24 0.01 1 259 29 29 ALA CB C 16.96 0.02 1 260 29 29 ALA N N 133.22 0.02 1 261 30 30 LYS HG2 H 1.28 0.01 2 262 30 30 LYS HE2 H 2.64 0.00 2 263 30 30 LYS HD2 H 1.63 0.01 2 264 30 30 LYS H H 8.48 0.00 1 265 30 30 LYS HA H 4.16 0.00 1 266 30 30 LYS HB2 H 1.88 0.01 2 267 30 30 LYS HB3 H 0.63 0.02 2 268 30 30 LYS HG3 H 1.32 0.00 2 269 30 30 LYS HD3 H 1.44 0.01 2 270 30 30 LYS HE3 H 2.82 0.00 2 271 30 30 LYS C C 175.92 0.01 1 272 30 30 LYS CA C 57.33 0.02 1 273 30 30 LYS CB C 35.15 0.04 1 274 30 30 LYS CG C 25.65 0.01 1 275 30 30 LYS CD C 29.57 0.01 1 276 30 30 LYS CE C 42.79 0.00 1 277 30 30 LYS N N 120.46 0.02 1 278 31 31 TRP HB2 H 3.77 0.01 2 279 31 31 TRP H H 6.98 0.00 1 280 31 31 TRP HA H 4.53 0.00 1 281 31 31 TRP HB3 H 3.44 0.01 2 282 31 31 TRP HD1 H 7.86 0.00 1 283 31 31 TRP HE1 H 10.38 0.00 1 284 31 31 TRP HZ2 H 7.36 0.00 1 285 31 31 TRP C C 171.45 0.01 1 286 31 31 TRP CA C 56.90 0.02 1 287 31 31 TRP CB C 26.91 0.06 1 288 31 31 TRP N N 114.27 0.01 1 289 31 31 TRP NE1 N 132.69 0.02 1 290 32 32 TRP HB2 H 3.37 0.02 2 291 32 32 TRP H H 7.84 0.00 1 292 32 32 TRP HA H 4.77 0.01 1 293 32 32 TRP HB3 H 3.24 0.01 2 294 32 32 TRP HD1 H 7.16 0.01 1 295 32 32 TRP HE1 H 9.98 0.02 1 296 32 32 TRP HZ2 H 7.36 0.00 1 297 32 32 TRP C C 176.32 0.01 1 298 32 32 TRP CA C 59.44 0.03 1 299 32 32 TRP CB C 30.74 0.03 1 300 32 32 TRP N N 116.92 0.01 1 301 32 32 TRP NE1 N 129.54 0.02 1 302 33 33 THR H H 8.65 0.00 1 303 33 33 THR HA H 4.74 0.01 1 304 33 33 THR HB H 3.91 0.00 1 305 33 33 THR HG2 H 0.68 0.01 1 306 33 33 THR C C 170.06 0.01 1 307 33 33 THR CA C 60.70 0.03 1 308 33 33 THR CB C 67.98 0.03 1 309 33 33 THR CG2 C 19.68 0.02 1 310 33 33 THR N N 122.55 0.01 1 311 34 34 GLN HB2 H 2.00 0.01 2 312 34 34 GLN HG2 H 2.09 0.02 2 313 34 34 GLN H H 7.66 0.00 1 314 34 34 GLN HA H 4.59 0.00 1 315 34 34 GLN HB3 H 1.54 0.01 2 316 34 34 GLN HG3 H 2.12 0.02 2 317 34 34 GLN HE21 H 7.02 0.00 2 318 34 34 GLN HE22 H 6.77 0.01 2 319 34 34 GLN C C 175.03 0.00 1 320 34 34 GLN CA C 55.02 0.04 1 321 34 34 GLN CB C 32.91 0.05 1 322 34 34 GLN CG C 33.38 0.06 1 323 34 34 GLN N N 126.26 0.04 1 324 34 34 GLN NE2 N 111.33 0.02 1 325 35 35 ASN HB2 H 3.48 0.01 2 326 35 35 ASN H H 9.91 0.00 1 327 35 35 ASN HA H 4.68 0.01 1 328 35 35 ASN HB3 H 2.63 0.01 2 329 35 35 ASN HD21 H 7.48 0.00 2 330 35 35 ASN HD22 H 6.62 0.00 2 331 35 35 ASN C C 174.56 0.03 1 332 35 35 ASN CA C 54.69 0.03 1 333 35 35 ASN CB C 37.44 0.19 1 334 35 35 ASN N N 123.68 0.02 1 335 35 35 ASN ND2 N 108.53 0.02 1 336 36 36 GLU HB2 H 2.03 0.01 2 337 36 36 GLU HG2 H 2.37 0.01 2 338 36 36 GLU H H 8.89 0.00 1 339 36 36 GLU HA H 4.67 0.00 1 340 36 36 GLU HB3 H 1.79 0.01 2 341 36 36 GLU HG3 H 2.17 0.01 2 342 36 36 GLU C C 174.14 0.02 1 343 36 36 GLU CA C 55.25 0.02 1 344 36 36 GLU CB C 31.72 0.02 1 345 36 36 GLU CG C 37.81 0.01 1 346 36 36 GLU N N 119.16 0.03 1 347 37 37 ARG HB2 H 1.17 0.00 2 348 37 37 ARG HD2 H 2.98 0.00 2 349 37 37 ARG HG2 H 0.74 0.00 2 350 37 37 ARG H H 8.22 0.00 1 351 37 37 ARG HA H 2.25 0.00 1 352 37 37 ARG HB3 H 0.97 0.00 2 353 37 37 ARG HG3 H 0.68 0.00 2 354 37 37 ARG HD3 H 2.89 0.00 2 355 37 37 ARG C C 174.65 0.00 1 356 37 37 ARG CA C 54.27 0.02 1 357 37 37 ARG CB C 30.19 0.01 1 358 37 37 ARG CG C 26.61 0.02 1 359 37 37 ARG CD C 43.50 0.00 1 360 37 37 ARG N N 124.48 0.02 1 361 38 38 PRO HB2 H -0.01 0.01 2 362 38 38 PRO HG2 H -1.49 0.00 2 363 38 38 PRO HD2 H 0.89 0.01 2 364 38 38 PRO HA H 3.10 0.00 1 365 38 38 PRO HB3 H -0.58 0.01 2 366 38 38 PRO HG3 H -0.27 0.00 2 367 38 38 PRO HD3 H 0.34 0.00 2 368 38 38 PRO C C 174.41 0.01 1 369 38 38 PRO CA C 63.47 0.02 1 370 38 38 PRO CB C 29.59 0.01 1 371 38 38 PRO CG C 25.87 0.01 1 372 38 38 PRO CD C 48.74 0.00 1 373 39 39 GLY HA2 H 4.29 0.01 2 374 39 39 GLY H H 8.06 0.00 1 375 39 39 GLY HA3 H 3.63 0.00 2 376 39 39 GLY C C 175.21 0.01 1 377 39 39 GLY CA C 45.26 0.03 1 378 39 39 GLY N N 111.69 0.02 1 379 40 40 THR H H 7.43 0.00 1 380 40 40 THR HA H 4.57 0.00 1 381 40 40 THR HB H 4.31 0.01 1 382 40 40 THR HG2 H 1.01 0.01 1 383 40 40 THR C C 173.82 0.02 1 384 40 40 THR CA C 61.58 0.03 1 385 40 40 THR CB C 70.27 0.06 1 386 40 40 THR CG2 C 21.27 0.02 1 387 40 40 THR N N 108.29 0.01 1 388 41 41 SER HB2 H 3.81 0.01 2 389 41 41 SER H H 7.15 0.01 1 390 41 41 SER HA H 4.85 0.01 1 391 41 41 SER HB3 H 3.54 0.00 2 392 41 41 SER C C 174.63 0.01 1 393 41 41 SER CA C 56.68 0.03 1 394 41 41 SER CB C 64.76 0.07 1 395 41 41 SER N N 113.83 0.01 1 396 42 42 ASP H H 8.95 0.00 1 397 42 42 ASP HA H 4.42 0.00 1 398 42 42 ASP HB3 H 2.81 0.00 2 399 42 42 ASP C C 175.72 0.01 1 400 42 42 ASP CA C 56.04 0.04 1 401 42 42 ASP CB C 40.91 0.03 1 402 42 42 ASP N N 126.51 0.02 1 403 43 43 VAL H H 7.51 0.00 1 404 43 43 VAL HA H 2.32 0.01 1 405 43 43 VAL HB H 1.55 0.01 1 406 43 43 VAL HG1 H -0.06 0.01 1 407 43 43 VAL HG2 H -0.58 0.01 1 408 43 43 VAL C C 172.47 0.00 1 409 43 43 VAL CA C 63.40 0.01 1 410 43 43 VAL CB C 31.13 0.11 1 411 43 43 VAL CG1 C 18.30 0.03 2 412 43 43 VAL CG2 C 23.01 0.03 2 413 43 43 VAL N N 116.70 0.01 1 414 44 44 TRP HB2 H 2.85 0.01 2 415 44 44 TRP H H 6.38 0.00 1 416 44 44 TRP HA H 4.74 0.01 1 417 44 44 TRP HB3 H 2.76 0.01 2 418 44 44 TRP HD1 H 6.18 0.01 1 419 44 44 TRP HE1 H 9.83 0.00 1 420 44 44 TRP HE3 H 6.90 0.00 1 421 44 44 TRP HZ2 H 7.43 0.00 1 422 44 44 TRP HZ3 H 6.90 0.00 1 423 44 44 TRP HH2 H 5.83 0.00 1 424 44 44 TRP C C 175.75 0.01 1 425 44 44 TRP CA C 55.12 0.03 1 426 44 44 TRP CB C 30.84 0.05 1 427 44 44 TRP CD1 C 127.4 0.01 1 428 44 44 TRP N N 118.28 0.01 1 429 44 44 TRP NE1 N 129.08 0.02 1 430 45 45 ALA H H 9.29 0.00 1 431 45 45 ALA HA H 4.57 0.00 1 432 45 45 ALA HB H 1.38 0.01 1 433 45 45 ALA C C 176.73 0.00 1 434 45 45 ALA CA C 51.11 0.03 1 435 45 45 ALA CB C 19.50 0.04 1 436 45 45 ALA N N 129.84 0.02 1 437 46 46 ASP HB2 H 2.75 0.01 2 438 46 46 ASP H H 8.77 0.01 1 439 46 46 ASP HA H 4.14 0.01 1 440 46 46 ASP HB3 H 2.69 0.01 2 441 46 46 ASP C C 176.89 0.01 1 442 46 46 ASP CA C 55.35 0.02 1 443 46 46 ASP CB C 41.60 0.02 1 444 46 46 ASP N N 124.77 0.01 1 445 47 47 LYS HG2 H 1.47 0.01 2 446 47 47 LYS HE2 H 2.87 0.01 2 447 47 47 LYS HD2 H 1.61 0.01 2 448 47 47 LYS H H 9.09 0.00 1 449 47 47 LYS HA H 4.51 0.00 1 450 47 47 LYS HB2 H 1.24 0.01 2 451 47 47 LYS HB3 H 1.96 0.00 2 452 47 47 LYS HG3 H 1.58 0.01 2 453 47 47 LYS HD3 H 1.52 0.00 2 454 47 47 LYS HE3 H 2.92 0.00 2 455 47 47 LYS C C 177.71 0.02 1 456 47 47 LYS CA C 53.24 0.04 1 457 47 47 LYS CB C 31.24 0.03 1 458 47 47 LYS CG C 22.82 0.04 1 459 47 47 LYS CD C 27.41 0.02 1 460 47 47 LYS CE C 41.96 0.01 1 461 47 47 LYS N N 127.94 0.02 1 462 48 48 GLY HA2 H 4.37 0.00 2 463 48 48 GLY H H 8.49 0.00 1 464 48 48 GLY HA3 H 3.74 0.00 2 465 48 48 GLY C C 172.37 0.00 1 466 48 48 GLY CA C 43.90 0.01 1 467 48 48 GLY N N 110.76 0.02 1 468 49 49 ALA H H 8.13 0.00 1 469 49 49 ALA HA H 4.53 0.01 1 470 49 49 ALA HB H 1.37 0.01 1 471 49 49 ALA C C 176.73 0.00 1 472 49 49 ALA CA C 52.58 0.03 1 473 49 49 ALA CB C 19.51 0.04 1 474 49 49 ALA N N 119.25 0.01 1 475 50 50 CYS HB2 H 2.79 0.01 2 476 50 50 CYS H H 8.58 0.00 1 477 50 50 CYS HA H 5.21 0.01 1 478 50 50 CYS HB3 H 2.66 0.01 2 479 50 50 CYS C C 172.60 0.01 1 480 50 50 CYS CA C 53.28 0.04 1 481 50 50 CYS CB C 48.20 0.08 1 482 50 50 CYS N N 117.91 0.02 1 483 51 51 GLY HA2 H 4.33 0.00 2 484 51 51 GLY H H 8.78 0.01 1 485 51 51 GLY HA3 H 4.10 0.00 2 486 51 51 GLY C C 173.73 0.01 1 487 51 51 GLY CA C 45.25 0.02 1 488 51 51 GLY N N 109.30 0.02 1 489 52 52 THR H H 8.34 0.01 1 490 52 52 THR HA H 4.36 0.01 1 491 52 52 THR HB H 4.25 0.02 1 492 52 52 THR HG2 H 1.22 0.01 1 493 52 52 THR C C 175.34 0.01 1 494 52 52 THR CA C 62.23 0.02 1 495 52 52 THR CB C 69.81 0.02 1 496 52 52 THR CG2 C 21.61 0.03 1 497 52 52 THR N N 114.20 0.01 1 498 53 53 GLY HA2 H 4.06 0.01 2 499 53 53 GLY H H 8.50 0.00 1 500 53 53 GLY HA3 H 3.95 0.00 2 501 53 53 GLY C C 173.28 0.01 1 502 53 53 GLY CA C 45.38 0.01 1 503 53 53 GLY N N 112.17 0.02 1 504 54 54 SER H H 7.88 0.00 1 505 54 54 SER HA H 4.27 0.00 1 506 54 54 SER HB3 H 3.79 0.00 2 507 54 54 SER C C 178.66 0.00 1 508 54 54 SER CA C 59.83 0.02 1 509 54 54 SER CB C 65.09 0.01 1 510 54 54 SER N N 121.29 0.01 1 stop_ save_