data_25807 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sidechain chi1 distribution in B3 domain of protein G from extensive sets of residual dipolar couplings ; _BMRB_accession_number 25807 _BMRB_flat_file_name bmr25807.str _Entry_type original _Submission_date 2015-09-12 _Accession_date 2015-09-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The backbone structure of the B3 domain of protein G is obtained as a single-conformation fit of an extensive set of backbone and Ca-Cb RDCs measured under multiple alignment orientations. Sidechain chi1 angle distributions are obtained from an ensemble fit to the experimental sidechain RDCs measured under six alignment orientations. Fitted data included separate CB-HB2 and CB-HB3 RDCs when available, as well as their sums (measured separately) as well as Cb-Cg RDCs where available. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Grishaev Alexander . . 2 Li Fang . . 3 Ying Jinfa . . 4 Bax Adriaan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 218 "13C chemical shifts" 183 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-22 update BMRB 'update entry citation' 2015-10-12 original author 'original release' stop_ _Original_release_date 2015-10-12 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Side Chain Conformational Distributions of a Small Protein Derived from Model-Free Analysis of a Large Set of Residual Dipolar Couplings ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26523828 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Fang . . 2 Grishaev Alexander . . 3 Ying Jinfa . . 4 Bax Adriaan . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 137 _Journal_issue 46 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14798 _Page_last 14811 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'B3 domain of protein G' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GB3 _Molecular_mass 6214.909 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; MQYKLVINGKTLKGETTTKA VDAETAEKAFKQYANDNGVD GVWTYDDATKTFTVTE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 TYR 4 LYS 5 LEU 6 VAL 7 ILE 8 ASN 9 GLY 10 LYS 11 THR 12 LEU 13 LYS 14 GLY 15 GLU 16 THR 17 THR 18 THR 19 LYS 20 ALA 21 VAL 22 ASP 23 ALA 24 GLU 25 THR 26 ALA 27 GLU 28 LYS 29 ALA 30 PHE 31 LYS 32 GLN 33 TYR 34 ALA 35 ASN 36 ASP 37 ASN 38 GLY 39 VAL 40 ASP 41 GLY 42 VAL 43 TRP 44 THR 45 TYR 46 ASP 47 ASP 48 ALA 49 THR 50 LYS 51 THR 52 PHE 53 THR 54 VAL 55 THR 56 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity firmicutes 1320 Bacteria . . . 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 $entity 'recombinant technology' . Escherichia coli . BL21-DE3 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2.5 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_1_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2.5 mM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' stop_ save_ save_sample_1_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2.5 mM '[U-100% 13C; U-100% 15N; U-75% 2H]' D2O 100 % 'natural abundance' stop_ save_ save_sample_1_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2.5 mM '[U-13C; U-15N; U-2H]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.9 mM '[U-13C; U-15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.9 mM '[U-13C; U-15N]' D2O 100 % 'natural abundance' stop_ save_ save_sample_2_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.9 mM '[U-100% 13C; U-100% 15N; U-75% 2H]' D2O 100 % 'natural abundance' stop_ save_ save_sample_2_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.9 mM '[U-13C; U-15N; U-2H]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.3 mM '[U-13C; U-15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.3 mM '[U-13C; U-15N]' D2O 100 % 'natural abundance' stop_ save_ save_sample_3_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.3 mM '[U-100% 13C; U-100% 15N; U-75% 2H]' D2O 100 % 'natural abundance' stop_ save_ save_sample_3_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.3 mM '[U-13C; U-15N; U-2H]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_4_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2.0 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_4_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2.0 mM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' stop_ save_ save_sample_4_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2.0 mM '[U-100% 13C; U-100% 15N; U-75% 2H]' D2O 100 % 'natural abundance' stop_ save_ save_sample_4_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2.0 mM '[U-13C; U-15N; U-2H]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_ARTSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name ARTSY _Sample_label $sample_1_1 save_ save_ARTSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name ARTSY _Sample_label $sample_1_1 save_ save_ARTSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name ARTSY _Sample_label $sample_1_4 save_ save_ARTSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name ARTSY _Sample_label $sample_1_4 save_ save_CT-HN(COCA)CB_5 _Saveframe_category NMR_applied_experiment _Experiment_name CT-HN(COCA)CB _Sample_label $sample_1_1 save_ save_CT-HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name CT-HN(COCA)CB _Sample_label $sample_1_1 save_ save_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1_2 save_ save_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1_2 save_ save_1H-13C_CT-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C CT-HSQC' _Sample_label $sample_1_2 save_ save_1H-13C_CT-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C CT-HSQC' _Sample_label $sample_1_2 save_ save_DEPT-filtered_1H-13C_CT-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'DEPT-filtered 1H-13C CT-HSQC' _Sample_label $sample_1_3 save_ save_DEPT-filtered_1H-13C_CT-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'DEPT-filtered 1H-13C CT-HSQC' _Sample_label $sample_1_3 save_ save_HN(CO)CA_13 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1_4 save_ save_HN(CO)CA_14 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6.5 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 0.00 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label CT-HN(COCA)CB stop_ loop_ _Sample_label $sample_1_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 GLN CB C 30.60 0.02 . 2 3 3 TYR CB C 43.59 0.02 . 3 4 4 LYS CB C 36.18 0.02 . 4 5 5 LEU CB C 42.52 0.02 . 5 6 6 VAL CB C 32.84 0.02 . 6 7 7 ILE CB C 39.25 0.02 . 7 8 8 ASN CB C 37.79 0.02 . 8 10 10 LYS CB C 32.62 0.02 . 9 11 11 THR CB C 69.87 0.02 . 10 12 12 LEU CB C 43.37 0.02 . 11 13 13 LYS CB C 34.74 0.02 . 12 15 15 GLU CB C 34.00 0.02 . 13 16 16 THR CB C 69.52 0.02 . 14 17 17 THR CB C 73.33 0.02 . 15 18 18 THR CB C 69.99 0.02 . 16 19 19 LYS CB C 33.69 0.02 . 17 20 20 ALA CB C 23.79 0.02 . 18 21 21 VAL CB C 32.04 0.02 . 19 22 22 ASP CB C 42.38 0.02 . 20 23 23 ALA CB C 17.61 0.02 . 21 24 24 GLU CB C 29.05 0.02 . 22 25 25 THR CB C 67.89 0.02 . 23 26 26 ALA CB C 17.55 0.02 . 24 27 27 GLU CB C 29.18 0.02 . 25 28 28 LYS CB C 32.41 0.02 . 26 29 29 ALA CB C 17.40 0.02 . 27 30 30 PHE CB C 37.63 0.02 . 28 31 31 LYS CB C 31.57 0.02 . 29 32 32 GLN CB C 28.25 0.02 . 30 33 33 TYR CB C 38.60 0.02 . 31 34 34 ALA CB C 17.86 0.02 . 32 35 35 ASN CB C 38.78 0.02 . 33 36 36 ASP CB C 40.03 0.02 . 34 37 37 ASN CB C 40.10 0.02 . 35 39 39 VAL CB C 33.39 0.02 . 36 40 40 ASP CB C 42.99 0.02 . 37 42 42 VAL CB C 33.57 0.02 . 38 43 43 TRP CB C 30.27 0.02 . 39 44 44 THR CB C 72.37 0.02 . 40 45 45 TYR CB C 41.58 0.02 . 41 46 46 ASP CB C 43.14 0.02 . 42 47 47 ASP CB C 42.18 0.02 . 43 48 48 ALA CB C 18.30 0.02 . 44 49 49 THR CB C 70.19 0.02 . 45 50 50 LYS CB C 29.36 0.02 . 46 51 51 THR CB C 72.11 0.02 . 47 52 52 PHE CB C 42.64 0.02 . 48 53 53 THR CB C 70.99 0.02 . 49 54 54 VAL CB C 32.45 0.02 . 50 55 55 THR CB C 70.81 0.02 . 51 56 56 GLU CB C 32.04 0.02 . stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label CT-HN(COCA)CB stop_ loop_ _Sample_label $sample_1_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 1 MET HA H 4.171 0.010 1 2 1 1 MET HB2 H 2.132 0.010 1 3 1 1 MET HB3 H 2.247 0.010 1 4 1 1 MET C C 171.287 0.100 1 5 1 1 MET CA C 54.344 0.100 1 6 2 2 GLN H H 8.416 0.010 1 7 2 2 GLN HA H 5.087 0.010 1 8 2 2 GLN HB2 H 2.046 0.010 1 9 2 2 GLN HB3 H 1.931 0.010 1 10 2 2 GLN C C 174.361 0.100 1 11 2 2 GLN CA C 54.344 0.100 1 12 2 2 GLN N N 123.321 0.100 1 13 3 3 TYR H H 9.127 0.010 1 14 3 3 TYR HA H 5.403 0.010 1 15 3 3 TYR HB2 H 3.464 0.010 1 16 3 3 TYR HB3 H 2.771 0.010 1 17 3 3 TYR C C 174.737 0.100 1 18 3 3 TYR CA C 57.159 0.100 1 19 3 3 TYR N N 124.249 0.100 1 20 4 4 LYS H H 9.156 0.010 1 21 4 4 LYS HA H 5.242 0.010 1 22 4 4 LYS HB2 H 2.063 0.010 1 23 4 4 LYS HB3 H 1.916 0.010 1 24 4 4 LYS C C 172.828 0.100 1 25 4 4 LYS CA C 55.140 0.100 1 26 4 4 LYS N N 122.647 0.100 1 27 5 5 LEU H H 8.684 0.010 1 28 5 5 LEU HA H 4.997 0.010 1 29 5 5 LEU HB2 H 0.799 0.010 1 30 5 5 LEU HB3 H -1.149 0.010 1 31 5 5 LEU C C 174.651 0.100 1 32 5 5 LEU CA C 52.687 0.100 1 33 5 5 LEU N N 126.611 0.100 1 34 6 6 VAL H H 9.220 0.010 1 35 6 6 VAL HA H 4.196 0.010 1 36 6 6 VAL HB H 2.104 0.010 1 37 6 6 VAL HG1 H 0.837 0.010 1 38 6 6 VAL HG2 H 0.864 0.010 1 39 6 6 VAL C C 174.423 0.100 1 40 6 6 VAL CA C 61.998 0.100 1 41 6 6 VAL CG1 C 20.790 0.100 1 42 6 6 VAL CG2 C 21.124 0.100 1 43 6 6 VAL N N 127.197 0.100 1 44 7 7 ILE H H 8.831 0.010 1 45 7 7 ILE HA H 4.117 0.010 1 46 7 7 ILE HB H 1.578 0.010 1 47 7 7 ILE HG2 H 0.738 0.010 1 48 7 7 ILE C C 175.073 0.100 1 49 7 7 ILE CA C 60.522 0.100 1 50 7 7 ILE CG2 C 18.414 0.100 1 51 7 7 ILE N N 125.591 0.100 1 52 8 8 ASN H H 9.039 0.010 1 53 8 8 ASN HA H 5.313 0.010 1 54 8 8 ASN HB2 H 2.992 0.010 1 55 8 8 ASN HB3 H 2.536 0.010 1 56 8 8 ASN C C 175.592 0.100 1 57 8 8 ASN CA C 50.718 0.100 1 58 8 8 ASN N N 129.173 0.100 1 59 9 9 GLY H H 7.984 0.010 1 60 9 9 GLY HA2 H 4.450 0.010 1 61 9 9 GLY HA3 H 4.091 0.010 1 62 9 9 GLY C C 173.645 0.100 1 63 9 9 GLY CA C 44.398 0.100 1 64 9 9 GLY N N 110.433 0.100 1 65 10 10 LYS H H 9.577 0.010 1 66 10 10 LYS HA H 4.090 0.010 1 67 10 10 LYS HB2 H 1.843 0.010 1 68 10 10 LYS HB3 H 1.843 0.010 1 69 10 10 LYS C C 178.974 0.100 1 70 10 10 LYS CA C 58.988 0.100 1 71 10 10 LYS N N 120.798 0.100 1 72 11 11 THR H H 8.836 0.010 1 73 11 11 THR HA H 4.412 0.010 1 74 11 11 THR HB H 4.198 0.010 1 75 11 11 THR HG2 H 1.144 0.010 1 76 11 11 THR C C 173.755 0.100 1 77 11 11 THR CA C 62.026 0.100 1 78 11 11 THR CG2 C 21.605 0.100 1 79 11 11 THR N N 108.932 0.100 1 80 12 12 LEU H H 7.640 0.010 1 81 12 12 LEU HA H 4.455 0.010 1 82 12 12 LEU HB2 H 1.618 0.010 1 83 12 12 LEU HB3 H 1.406 0.010 1 84 12 12 LEU C C 173.437 0.100 1 85 12 12 LEU CA C 54.907 0.100 1 86 12 12 LEU N N 125.856 0.100 1 87 13 13 LYS H H 8.190 0.010 1 88 13 13 LYS HA H 5.153 0.010 1 89 13 13 LYS HB2 H 1.906 0.010 1 90 13 13 LYS HB3 H 1.751 0.010 1 91 13 13 LYS C C 176.452 0.100 1 92 13 13 LYS CA C 53.773 0.100 1 93 13 13 LYS N N 123.783 0.100 1 94 14 14 GLY H H 8.375 0.010 1 95 14 14 GLY HA2 H 4.153 0.010 1 96 14 14 GLY HA3 H 4.259 0.010 1 97 14 14 GLY C C 171.192 0.100 1 98 14 14 GLY CA C 45.099 0.100 1 99 14 14 GLY N N 109.375 0.100 1 100 15 15 GLU H H 8.466 0.010 1 101 15 15 GLU HA H 5.639 0.010 1 102 15 15 GLU HB2 H 2.058 0.010 2 103 15 15 GLU HB3 H 1.939 0.010 2 104 15 15 GLU C C 175.468 0.100 1 105 15 15 GLU CA C 54.511 0.100 1 106 15 15 GLU N N 118.289 0.100 1 107 16 16 THR H H 8.872 0.010 1 108 16 16 THR HA H 4.751 0.010 1 109 16 16 THR HB H 3.947 0.010 1 110 16 16 THR HG2 H 0.474 0.010 1 111 16 16 THR C C 172.152 0.100 1 112 16 16 THR CA C 60.485 0.100 1 113 16 16 THR CG2 C 19.040 0.100 1 114 16 16 THR N N 115.678 0.100 1 115 17 17 THR H H 8.181 0.010 1 116 17 17 THR HA H 5.820 0.010 1 117 17 17 THR HB H 4.305 0.010 1 118 17 17 THR HG2 H 1.220 0.010 1 119 17 17 THR C C 173.889 0.100 1 120 17 17 THR CA C 59.827 0.100 1 121 17 17 THR CG2 C 21.123 0.100 1 122 17 17 THR N N 111.778 0.100 1 123 18 18 THR H H 8.979 0.010 1 124 18 18 THR HA H 4.671 0.010 1 125 18 18 THR HB H 3.809 0.010 1 126 18 18 THR HG2 H 0.461 0.010 1 127 18 18 THR C C 171.176 0.100 1 128 18 18 THR CA C 61.917 0.100 1 129 18 18 THR CG2 C 19.129 0.100 1 130 18 18 THR N N 115.170 0.100 1 131 19 19 LYS H H 7.999 0.010 1 132 19 19 LYS HA H 5.359 0.010 1 133 19 19 LYS HB2 H 1.759 0.010 1 134 19 19 LYS HB3 H 1.759 0.010 1 135 19 19 LYS C C 175.915 0.100 1 136 19 19 LYS CA C 54.933 0.100 1 137 19 19 LYS N N 124.384 0.100 1 138 20 20 ALA H H 9.176 0.010 1 139 20 20 ALA HA H 4.817 0.010 1 140 20 20 ALA HB H 1.370 0.010 1 141 20 20 ALA C C 177.437 0.100 1 142 20 20 ALA CA C 50.880 0.100 1 143 20 20 ALA N N 124.802 0.100 1 144 21 21 VAL H H 8.551 0.010 1 145 21 21 VAL HA H 4.136 0.010 1 146 21 21 VAL HB H 2.215 0.010 1 147 21 21 VAL HG1 H 1.010 0.010 1 148 21 21 VAL HG2 H 1.003 0.010 1 149 21 21 VAL C C 174.961 0.100 1 150 21 21 VAL CA C 63.308 0.100 1 151 21 21 VAL CG1 C 20.776 0.100 1 152 21 21 VAL CG2 C 19.857 0.100 1 153 21 21 VAL N N 115.439 0.100 1 154 22 22 ASP H H 7.373 0.010 1 155 22 22 ASP HA H 4.754 0.010 1 156 22 22 ASP HB2 H 2.956 0.010 1 157 22 22 ASP HB3 H 3.117 0.010 1 158 22 22 ASP C C 174.798 0.100 1 159 22 22 ASP CA C 52.514 0.100 1 160 22 22 ASP N N 115.403 0.100 1 161 23 23 ALA H H 8.393 0.010 1 162 23 23 ALA HA H 3.374 0.010 1 163 23 23 ALA HB H 1.208 0.010 1 164 23 23 ALA C C 179.383 0.100 1 165 23 23 ALA CA C 54.559 0.100 1 166 23 23 ALA N N 121.205 0.100 1 167 24 24 GLU H H 8.487 0.010 1 168 24 24 GLU HA H 3.886 0.010 1 169 24 24 GLU HB2 H 1.827 0.010 1 170 24 24 GLU HB3 H 2.003 0.010 1 171 24 24 GLU C C 179.303 0.100 1 172 24 24 GLU CA C 66.844 0.100 1 173 24 24 GLU N N 119.144 0.100 1 174 25 25 THR H H 8.409 0.010 1 175 25 25 THR HA H 3.705 0.010 1 176 25 25 THR HB H 4.027 0.010 1 177 25 25 THR HG2 H 1.256 0.010 1 178 25 25 THR C C 177.049 0.100 1 179 25 25 THR CA C 66.844 0.100 1 180 25 25 THR CG2 C 21.194 0.100 1 181 25 25 THR N N 117.485 0.100 1 182 26 26 ALA H H 7.297 0.010 1 183 26 26 ALA HA H 3.224 0.010 1 184 26 26 ALA HB H 0.520 0.010 1 185 26 26 ALA C C 177.059 0.100 1 186 26 26 ALA CA C 54.744 0.100 1 187 26 26 ALA N N 125.393 0.100 1 188 27 27 GLU H H 8.414 0.010 1 189 27 27 GLU HA H 2.620 0.010 1 190 27 27 GLU HB2 H 1.872 0.010 1 191 27 27 GLU HB3 H 1.957 0.010 1 192 27 27 GLU C C 177.724 0.100 1 193 27 27 GLU CA C 59.661 0.100 1 194 27 27 GLU N N 117.518 0.100 1 195 28 28 LYS H H 7.222 0.010 1 196 28 28 LYS HA H 3.697 0.010 1 197 28 28 LYS HB2 H 1.771 0.010 1 198 28 28 LYS HB3 H 1.771 0.010 1 199 28 28 LYS C C 179.602 0.100 1 200 28 28 LYS CA C 59.594 0.100 1 201 28 28 LYS N N 116.425 0.100 1 202 29 29 ALA H H 7.261 0.010 1 203 29 29 ALA HA H 4.127 0.010 1 204 29 29 ALA HB H 1.231 0.010 1 205 29 29 ALA C C 181.665 0.100 1 206 29 29 ALA CA C 54.684 0.100 1 207 29 29 ALA N N 122.275 0.100 1 208 30 30 PHE H H 8.657 0.010 1 209 30 30 PHE HA H 4.820 0.010 1 210 30 30 PHE HB2 H 3.370 0.010 1 211 30 30 PHE HB3 H 2.870 0.010 1 212 30 30 PHE C C 178.365 0.100 1 213 30 30 PHE CA C 56.562 0.100 1 214 30 30 PHE N N 119.881 0.100 1 215 31 31 LYS H H 9.077 0.010 1 216 31 31 LYS HA H 4.130 0.010 1 217 31 31 LYS HB2 H 1.554 0.010 1 218 31 31 LYS HB3 H 1.650 0.010 1 219 31 31 LYS C C 179.503 0.100 1 220 31 31 LYS CA C 59.790 0.100 1 221 31 31 LYS N N 122.999 0.100 1 222 32 32 GLN H H 7.549 0.010 1 223 32 32 GLN HA H 4.054 0.010 1 224 32 32 GLN HB2 H 2.222 0.010 1 225 32 32 GLN HB3 H 1.222 0.010 1 226 32 32 GLN C C 177.105 0.100 1 227 32 32 GLN CA C 58.763 0.100 1 228 32 32 GLN N N 119.718 0.100 1 229 33 33 TYR H H 8.123 0.010 1 230 33 33 TYR HA H 4.274 0.010 1 231 33 33 TYR HB2 H 3.348 0.010 1 232 33 33 TYR HB3 H 3.316 0.010 1 233 33 33 TYR C C 178.984 0.100 1 234 33 33 TYR CA C 61.745 0.100 1 235 33 33 TYR N N 120.506 0.100 1 236 34 34 ALA H H 9.260 0.010 1 237 34 34 ALA HA H 3.815 0.010 1 238 34 34 ALA HB H 1.859 0.010 1 239 34 34 ALA C C 179.404 0.100 1 240 34 34 ALA CA C 56.178 0.100 1 241 34 34 ALA N N 122.582 0.100 1 242 35 35 ASN H H 8.428 0.010 1 243 35 35 ASN HA H 4.484 0.010 1 244 35 35 ASN HB2 H 2.940 0.010 1 245 35 35 ASN HB3 H 2.979 0.010 1 246 35 35 ASN C C 179.354 0.100 1 247 35 35 ASN CA C 56.816 0.100 1 248 35 35 ASN N N 118.014 0.100 1 249 36 36 ASP H H 8.887 0.010 1 250 36 36 ASP HA H 4.379 0.010 1 251 36 36 ASP HB2 H 2.572 0.010 1 252 36 36 ASP HB3 H 3.735 0.010 1 253 36 36 ASP C C 177.099 0.100 1 254 36 36 ASP CA C 56.832 0.100 1 255 36 36 ASP N N 121.320 0.100 1 256 37 37 ASN H H 7.430 0.010 1 257 37 37 ASN HA H 4.638 0.010 1 258 37 37 ASN HB2 H 2.710 0.010 1 259 37 37 ASN HB3 H 2.105 0.010 1 260 37 37 ASN C C 174.019 0.100 1 261 37 37 ASN CA C 53.665 0.100 1 262 37 37 ASN N N 115.393 0.100 1 263 38 38 GLY H H 7.839 0.010 1 264 38 38 GLY HA2 H 3.943 0.010 1 265 38 38 GLY HA3 H 3.943 0.010 1 266 38 38 GLY C C 174.206 0.100 1 267 38 38 GLY CA C 46.827 0.100 1 268 38 38 GLY N N 108.250 0.100 1 269 39 39 VAL H H 8.171 0.010 1 270 39 39 VAL HA H 4.170 0.010 1 271 39 39 VAL HB H 1.787 0.010 1 272 39 39 VAL HG1 H 0.687 0.010 1 273 39 39 VAL HG2 H 0.822 0.010 1 274 39 39 VAL C C 174.302 0.100 1 275 39 39 VAL CA C 61.649 0.100 1 276 39 39 VAL CG1 C 21.325 0.100 1 277 39 39 VAL CG2 C 21.466 0.100 1 278 39 39 VAL N N 120.847 0.100 1 279 40 40 ASP H H 8.819 0.010 1 280 40 40 ASP HA H 4.922 0.010 1 281 40 40 ASP HB2 H 2.766 0.010 1 282 40 40 ASP HB3 H 2.590 0.010 1 283 40 40 ASP C C 174.362 0.100 1 284 40 40 ASP CA C 52.694 0.100 1 285 40 40 ASP N N 128.264 0.100 1 286 41 41 GLY H H 7.974 0.010 1 287 41 41 GLY HA2 H 4.376 0.010 1 288 41 41 GLY HA3 H 3.559 0.010 1 289 41 41 GLY C C 171.985 0.100 1 290 41 41 GLY CA C 45.240 0.100 1 291 41 41 GLY N N 107.402 0.100 1 292 42 42 VAL H H 8.293 0.010 1 293 42 42 VAL HA H 4.398 0.010 1 294 42 42 VAL HB H 1.982 0.010 1 295 42 42 VAL HG1 H 1.010 0.010 1 296 42 42 VAL HG2 H 1.069 0.010 1 297 42 42 VAL C C 176.957 0.100 1 298 42 42 VAL CA C 62.055 0.100 1 299 42 42 VAL CG1 C 21.256 0.100 1 300 42 42 VAL CG2 C 21.294 0.100 1 301 42 42 VAL N N 120.419 0.100 1 302 43 43 TRP H H 9.405 0.010 1 303 43 43 TRP HA H 5.375 0.010 1 304 43 43 TRP HB2 H 3.370 0.010 1 305 43 43 TRP HB3 H 3.173 0.010 1 306 43 43 TRP C C 176.990 0.100 1 307 43 43 TRP CA C 57.690 0.100 1 308 43 43 TRP N N 131.243 0.100 1 309 44 44 THR H H 9.455 0.010 1 310 44 44 THR HA H 4.847 0.010 1 311 44 44 THR HB H 4.284 0.010 1 312 44 44 THR HG2 H 1.200 0.010 1 313 44 44 THR C C 172.831 0.100 1 314 44 44 THR CA C 60.180 0.100 1 315 44 44 THR CG2 C 22.182 0.100 1 316 44 44 THR N N 114.691 0.100 1 317 45 45 TYR H H 8.633 0.010 1 318 45 45 TYR HA H 4.999 0.010 1 319 45 45 TYR HB2 H 2.515 0.010 1 320 45 45 TYR HB3 H 2.915 0.010 1 321 45 45 TYR C C 173.254 0.100 1 322 45 45 TYR CA C 56.877 0.100 1 323 45 45 TYR N N 120.142 0.100 1 324 46 46 ASP H H 7.621 0.010 1 325 46 46 ASP HA H 4.605 0.010 1 326 46 46 ASP HB2 H 2.610 0.010 1 327 46 46 ASP HB3 H 2.273 0.010 1 328 46 46 ASP C C 174.506 0.100 1 329 46 46 ASP CA C 51.710 0.100 1 330 46 46 ASP N N 128.397 0.100 1 331 47 47 ASP H H 8.647 0.010 1 332 47 47 ASP HA H 4.144 0.010 1 333 47 47 ASP HB2 H 2.529 0.010 1 334 47 47 ASP HB3 H 2.854 0.010 1 335 47 47 ASP C C 178.168 0.100 1 336 47 47 ASP CA C 56.303 0.100 1 337 47 47 ASP N N 125.014 0.100 1 338 48 48 ALA H H 8.398 0.010 1 339 48 48 ALA HA H 4.604 0.010 1 340 48 48 ALA HB H 1.519 0.010 1 341 48 48 ALA C C 179.956 0.100 1 342 48 48 ALA CA C 51.711 0.100 1 343 48 48 ALA N N 119.935 0.100 1 344 49 49 THR H H 7.051 0.010 1 345 49 49 THR HA H 4.418 0.010 1 346 49 49 THR HB H 4.418 0.010 1 347 49 49 THR HG2 H 1.088 0.010 1 348 49 49 THR C C 175.263 0.100 1 349 49 49 THR CA C 60.337 0.100 1 350 49 49 THR CG2 C 21.016 0.100 1 351 49 49 THR N N 103.249 0.100 1 352 50 50 LYS H H 7.910 0.010 1 353 50 50 LYS HA H 4.227 0.010 1 354 50 50 LYS HB2 H 2.063 0.010 1 355 50 50 LYS HB3 H 2.127 0.010 1 356 50 50 LYS C C 175.087 0.100 1 357 50 50 LYS CA C 56.210 0.100 1 358 50 50 LYS N N 123.183 0.100 1 359 51 51 THR H H 7.452 0.010 1 360 51 51 THR HA H 5.520 0.010 1 361 51 51 THR HB H 3.775 0.010 1 362 51 51 THR HG2 H 0.996 0.010 1 363 51 51 THR C C 175.017 0.100 1 364 51 51 THR CA C 62.136 0.100 1 365 51 51 THR CG2 C 20.883 0.100 1 366 51 51 THR N N 111.246 0.100 1 367 52 52 PHE H H 10.443 0.010 1 368 52 52 PHE HA H 5.662 0.010 1 369 52 52 PHE HB2 H 3.235 0.010 1 370 52 52 PHE HB3 H 3.287 0.010 1 371 52 52 PHE C C 174.387 0.100 1 372 52 52 PHE CA C 57.281 0.100 1 373 52 52 PHE N N 131.348 0.100 1 374 53 53 THR H H 9.222 0.010 1 375 53 53 THR HA H 5.302 0.010 1 376 53 53 THR HB H 3.822 0.010 1 377 53 53 THR HG2 H 0.959 0.010 1 378 53 53 THR C C 172.484 0.100 1 379 53 53 THR CA C 61.310 0.100 1 380 53 53 THR CG2 C 20.381 0.100 1 381 53 53 THR N N 117.688 0.100 1 382 54 54 VAL H H 8.309 0.010 1 383 54 54 VAL HA H 4.485 0.010 1 384 54 54 VAL HB H -0.354 0.010 1 385 54 54 VAL HG1 H 0.392 0.010 1 386 54 54 VAL HG2 H -0.302 0.010 1 387 54 54 VAL C C 173.096 0.100 1 388 54 54 VAL CA C 57.823 0.100 1 389 54 54 VAL CG1 C 20.092 0.100 1 390 54 54 VAL CG2 C 20.812 0.100 1 391 54 54 VAL N N 123.201 0.100 1 392 55 55 THR H H 8.394 0.010 1 393 55 55 THR HA H 4.722 0.010 1 394 55 55 THR HB H 3.809 0.010 1 395 55 55 THR HG2 H 1.259 0.010 1 396 55 55 THR C C 174.262 0.100 1 397 55 55 THR CA C 61.263 0.100 1 398 55 55 THR CG2 C 21.088 0.100 1 399 55 55 THR N N 124.206 0.100 1 400 56 56 GLU H H 7.944 0.010 1 401 56 56 GLU HA H 4.318 0.010 1 402 56 56 GLU HB2 H 2.183 0.010 1 403 56 56 GLU HB3 H 1.975 0.010 1 404 56 56 GLU CA C 58.149 0.100 1 405 56 56 GLU N N 133.769 0.100 1 stop_ save_