data_18404 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Target Recognition Domain of Zoocin A ; _BMRB_accession_number 18404 _BMRB_flat_file_name bmr18404.str _Entry_type original _Submission_date 2012-04-17 _Accession_date 2012-04-17 _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 Timkovich Russell . . 2 Chen Yinghua . . 3 Simmonds Robin S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 631 "13C chemical shifts" 501 "15N chemical shifts" 141 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-03-11 update BMRB 'update entry citation' 2012-04-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the recombinant target recognition domain of zoocin A.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23184858 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Yinghua . . 2 Simmonds Robin S. . 3 Young John K. . 4 Timkovich Russell . . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 81 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 722 _Page_last 727 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Target Recognition Domain of Zoocin A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Target Recognition Domain of Zoocin A' $Target_ZooA 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_Target_ZooA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Target Recognition Domain of Zoocin A' _Molecular_mass 14089.776 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 128 _Mol_residue_sequence ; MRGSHHHHHHGSEPTTPTTN LKIYKVDDLQKINGIWQVRN NILVPTDFTWVDNGIAADDV IEVTSNGTRTSDQVLQKGGY FVINPNNVKSVGTPMKGSGG LSWAQVNFTTGGNVWLNTTS KDNLLYGK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 GLY 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 GLY 12 SER 13 GLU 14 PRO 15 THR 16 THR 17 PRO 18 THR 19 THR 20 ASN 21 LEU 22 LYS 23 ILE 24 TYR 25 LYS 26 VAL 27 ASP 28 ASP 29 LEU 30 GLN 31 LYS 32 ILE 33 ASN 34 GLY 35 ILE 36 TRP 37 GLN 38 VAL 39 ARG 40 ASN 41 ASN 42 ILE 43 LEU 44 VAL 45 PRO 46 THR 47 ASP 48 PHE 49 THR 50 TRP 51 VAL 52 ASP 53 ASN 54 GLY 55 ILE 56 ALA 57 ALA 58 ASP 59 ASP 60 VAL 61 ILE 62 GLU 63 VAL 64 THR 65 SER 66 ASN 67 GLY 68 THR 69 ARG 70 THR 71 SER 72 ASP 73 GLN 74 VAL 75 LEU 76 GLN 77 LYS 78 GLY 79 GLY 80 TYR 81 PHE 82 VAL 83 ILE 84 ASN 85 PRO 86 ASN 87 ASN 88 VAL 89 LYS 90 SER 91 VAL 92 GLY 93 THR 94 PRO 95 MET 96 LYS 97 GLY 98 SER 99 GLY 100 GLY 101 LEU 102 SER 103 TRP 104 ALA 105 GLN 106 VAL 107 ASN 108 PHE 109 THR 110 THR 111 GLY 112 GLY 113 ASN 114 VAL 115 TRP 116 LEU 117 ASN 118 THR 119 THR 120 SER 121 LYS 122 ASP 123 ASN 124 LEU 125 LEU 126 TYR 127 GLY 128 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-05 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 2LS0 "Solution Structure Of The Target Recognition Domain Of Zoocin A" 100.00 128 100.00 100.00 1.22e-86 GB AAC46072 "zoocin A endopeptidase [Streptococcus equi subsp. zooepidemicus]" 91.41 285 99.15 100.00 4.08e-74 GB ACF59750 "zoocin A endopeptidase [Streptococcus equi subsp. zooepidemicus]" 91.41 285 99.15 100.00 4.08e-74 GB KIS11991 "M24/M37 family peptidase [Streptococcus equi subsp. zooepidemicus SzAM60]" 91.41 285 99.15 100.00 4.08e-74 REF WP_043039484 "zoocin A [Streptococcus equi]" 91.41 285 99.15 100.00 4.08e-74 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Target_ZooA 'Streptococcus equi subspecies zooepidemicus 4881' 40041 Bacteria Streptococcus equi 4881 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 $Target_ZooA 'recombinant technology' . Escherichia coli . 'pQE80L+384bp insert containing TRD' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 7.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Target_ZooA 2.4 mM '[U-95% 13C; U-90% 15N]' 'potassium phosphate' 10 mM 'natural abundance' 'sodium azide' 0.1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_multiple _Saveframe_category sample _Sample_type solution _Details 'multiple samples of N-15 enriched protein were employed in this study at pH values ranging from 5.6 to 7.0.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Target_ZooA . mM 0.7 1.4 '[U-90% 15N]' 'potassium phosphate' 10 mM . . 'natural abundance' 'sodium azide' 0.1 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_unlabeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Target_ZooA . mM 0.7 1.4 'natural abundance' 'potassium phosphate' 10 mM . . 'natural abundance' 'sodium azide' 0.1 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_exchange_samples _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Target_ZooA . mM 0.7 1.4 'natural abundance' 'potassium phosphate' 10 mM . . 'natural abundance' 'sodium azide' 0.1 mM . . 'natural abundance' D2O 99.8 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ 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_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 'peak picking' 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_ARIA _Saveframe_category software _Name ARIA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'quality checking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'diheral determination' stop_ _Details . save_ save_PyMOL _Saveframe_category software _Name PyMol _Version 1.5.0.1 loop_ _Vendor _Address _Electronic_address 'Schrodinger, LLC' . . stop_ loop_ _Task 'molecular graphics' stop_ _Details . save_ save_DeepView-Swiss_-PDBViewer _Saveframe_category software _Name DeepView-Swiss_-PDBViewer _Version . loop_ _Vendor _Address _Electronic_address 'Guex, Peitsch, Schwede, and Diemand' . . stop_ loop_ _Task 'molecular graphics' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'triple resonance probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $multiple save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $unlabeled save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $unlabeled save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $multiple save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_CCC-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCC-TOCSY' _Sample_label $sample_1 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' 0.02 . M pH 7.0 0.1 pH pressure 1 . atm temperature 297 2 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D CCC-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Target Recognition Domain of Zoocin A' _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 3.80 0.03 1 2 1 1 MET HB2 H 1.96 0.03 2 3 1 1 MET HB3 H 1.86 0.03 2 4 1 1 MET HG2 H 2.25 0.03 2 5 1 1 MET CA C 55.80 0.5 1 6 1 1 MET CB C 32.82 0.5 1 7 1 1 MET CG C 31.20 0.5 1 8 2 2 ARG HA H 4.57 0.03 1 9 2 2 ARG HB2 H 1.67 0.03 2 10 2 2 ARG HB3 H 1.75 0.03 2 11 2 2 ARG HG2 H 1.51 0.03 2 12 2 2 ARG HD2 H 3.07 0.03 2 13 2 2 ARG HE H 7.90 0.03 1 14 2 2 ARG C C 175.84 0.1 1 15 2 2 ARG CA C 56.49 0.5 1 16 2 2 ARG CB C 31.02 0.5 1 17 2 2 ARG CG C 23.46 0.5 1 18 3 3 GLY H H 8.40 0.03 1 19 3 3 GLY HA2 H 3.95 0.03 2 20 3 3 GLY HA3 H 3.83 0.03 2 21 3 3 GLY C C 174.00 0.1 1 22 3 3 GLY CA C 45.31 0.5 1 23 3 3 GLY N N 110.53 0.25 1 24 4 4 SER H H 8.24 0.03 1 25 4 4 SER HA H 4.47 0.03 1 26 4 4 SER HB2 H 3.84 0.03 2 27 4 4 SER C C 174.19 0.1 1 28 4 4 SER CA C 58.36 0.5 1 29 4 4 SER CB C 63.59 0.5 1 30 4 4 SER N N 115.58 0.25 1 31 5 5 HIS H H 8.45 0.03 1 32 5 5 HIS HA H 4.54 0.03 1 33 5 5 HIS HB2 H 2.02 0.03 2 34 5 5 HIS HB3 H 1.98 0.03 2 35 5 5 HIS C C 174.71 0.1 1 36 5 5 HIS CA C 54.66 0.5 1 37 5 5 HIS CB C 29.55 0.5 1 38 5 5 HIS N N 123.78 0.25 1 39 6 6 HIS H H 8.13 0.03 1 40 6 6 HIS HA H 4.57 0.03 1 41 6 6 HIS HB2 H 2.27 0.03 2 42 6 6 HIS HB3 H 1.88 0.03 2 43 6 6 HIS C C 172.65 0.1 1 44 6 6 HIS CA C 55.41 0.5 1 45 6 6 HIS CB C 30.95 0.5 1 46 6 6 HIS N N 119.89 0.25 1 47 7 7 HIS H H 8.57 0.03 5 48 7 7 HIS HA H 4.04 0.03 5 49 7 7 HIS CA C 59.23 0.5 5 50 7 7 HIS CB C 38.45 0.5 5 51 7 7 HIS N N 128.89 0.25 5 52 8 8 HIS H H 7.94 0.03 5 53 8 8 HIS HA H 4.42 0.03 5 54 8 8 HIS HB2 H 1.28 0.03 5 55 8 8 HIS CA C 54.12 0.5 5 56 8 8 HIS CB C 43.24 0.5 5 57 8 8 HIS N N 130.46 0.25 5 58 9 9 HIS H H 8.83 0.03 5 59 9 9 HIS CA C 58.06 0.5 5 60 9 9 HIS CB C 29.56 0.5 5 61 10 10 HIS H H 8.48 0.03 5 62 10 10 HIS HA H 3.80 0.03 5 63 10 10 HIS CB C 26.50 0.5 5 64 10 10 HIS N N 123.95 0.25 1 65 11 11 GLY H H 8.33 0.03 1 66 11 11 GLY HA2 H 4.30 0.03 2 67 11 11 GLY CA C 43.19 0.05 1 68 11 11 GLY N N 109.90 0.25 1 69 12 12 SER H H 7.37 0.03 1 70 12 12 SER HA H 4.45 0.03 1 71 12 12 SER HB2 H 3.80 0.03 2 72 12 12 SER C C 173.40 0.1 1 73 12 12 SER CA C 58.42 0.5 1 74 12 12 SER CB C 64.01 0.5 1 75 12 12 SER N N 107.11 0.25 1 76 13 13 GLU H H 8.17 0.03 1 77 13 13 GLU HA H 4.39 0.03 1 78 13 13 GLU HB2 H 2.27 0.03 2 79 13 13 GLU HB3 H 1.95 0.03 2 80 13 13 GLU C C 176.31 0.1 1 81 13 13 GLU CA C 54.24 0.5 1 82 13 13 GLU CB C 30.67 0.5 1 83 13 13 GLU N N 121.58 0.25 1 84 14 14 PRO HA H 4.45 0.03 1 85 14 14 PRO HB2 H 2.30 0.03 2 86 14 14 PRO HB3 H 1.95 0.03 2 87 14 14 PRO HG2 H 1.98 0.03 2 88 14 14 PRO HD2 H 3.92 0.03 2 89 14 14 PRO HD3 H 3.75 0.03 2 90 14 14 PRO C C 177.02 0.1 1 91 14 14 PRO CA C 63.15 0.5 1 92 14 14 PRO CB C 32.21 0.5 1 93 14 14 PRO CG C 27.56 0.5 1 94 14 14 PRO CD C 50.75 0.5 1 95 15 15 THR H H 8.23 0.03 1 96 15 15 THR HA H 4.35 0.03 1 97 15 15 THR HB H 4.17 0.03 1 98 15 15 THR HG2 H 1.17 0.03 5 99 15 15 THR C C 174.55 0.1 1 100 15 15 THR CA C 62.28 0.5 1 101 15 15 THR CB C 70.20 0.5 1 102 15 15 THR N N 114.11 0.25 1 103 16 16 THR H H 8.15 0.03 1 104 16 16 THR HA H 4.59 0.03 1 105 16 16 THR HB H 4.07 0.03 1 106 16 16 THR HG2 H 1.26 0.03 1 107 16 16 THR C C 172.65 0.1 1 108 16 16 THR CA C 60.21 0.5 1 109 16 16 THR CB C 69.98 0.5 1 110 16 16 THR N N 119.46 0.25 1 111 17 17 PRO HA H 4.54 0.03 1 112 17 17 PRO HB2 H 1.99 0.03 2 113 17 17 PRO HB3 H 2.35 0.03 2 114 17 17 PRO HG2 H 2.08 0.03 2 115 17 17 PRO HD2 H 3.91 0.03 2 116 17 17 PRO HD3 H 3.79 0.03 2 117 17 17 PRO CA C 63.10 0.5 1 118 17 17 PRO CB C 32.44 0.5 1 119 17 17 PRO CG C 27.54 0.5 1 120 17 17 PRO CD C 51.27 0.5 1 121 18 18 THR H H 8.42 0.03 1 122 18 18 THR HA H 4.35 0.03 1 123 18 18 THR HB H 3.13 0.03 1 124 18 18 THR HG2 H 1.34 0.03 1 125 18 18 THR C C 174.90 0.1 1 126 18 18 THR CA C 62.01 0.5 1 127 18 18 THR CB C 69.67 0.5 1 128 18 18 THR N N 112.34 0.25 1 129 19 19 THR H H 7.69 0.03 1 130 19 19 THR HA H 4.09 0.03 1 131 19 19 THR HB H 4.09 0.03 4 132 19 19 THR HG2 H 1.13 0.03 1 133 19 19 THR C C 173.91 0.1 1 134 19 19 THR CA C 63.02 0.5 1 135 19 19 THR CB C 69.88 0.5 1 136 19 19 THR CG2 C 21.65 0.5 1 137 19 19 THR N N 115.30 0.25 1 138 20 20 ASN H H 8.57 0.03 1 139 20 20 ASN HA H 4.72 0.03 1 140 20 20 ASN HB2 H 2.88 0.03 2 141 20 20 ASN HD21 H 7.52 0.03 1 142 20 20 ASN HD22 H 6.86 0.03 1 143 20 20 ASN C C 175.03 0.1 1 144 20 20 ASN CA C 53.51 0.5 1 145 20 20 ASN CB C 38.60 0.5 1 146 20 20 ASN CG C 177.27 0.1 1 147 20 20 ASN N N 120.26 0.25 1 148 20 20 ASN ND2 N 112.07 0.25 1 149 21 21 LEU H H 7.91 0.03 1 150 21 21 LEU HA H 4.36 0.03 1 151 21 21 LEU HB2 H 1.73 0.03 2 152 21 21 LEU HG H 1.47 0.03 1 153 21 21 LEU HD1 H 1.10 0.03 1 154 21 21 LEU HD2 H 0.84 0.03 1 155 21 21 LEU C C 176.75 0.1 1 156 21 21 LEU CA C 55.60 0.5 1 157 21 21 LEU CB C 42.16 0.5 1 158 21 21 LEU CG C 27.64 0.5 1 159 21 21 LEU CD1 C 26.05 0.5 2 160 21 21 LEU N N 122.51 0.25 1 161 22 22 LYS H H 8.79 0.03 1 162 22 22 LYS HA H 3.81 0.03 1 163 22 22 LYS HB2 H 0.96 0.03 1 164 22 22 LYS HB3 H 1.36 0.03 1 165 22 22 LYS HG2 H 0.17 0.03 2 166 22 22 LYS HD2 H 0.78 0.03 2 167 22 22 LYS HE2 H 2.77 0.03 2 168 22 22 LYS HE3 H 2.61 0.03 2 169 22 22 LYS C C 173.74 0.1 1 170 22 22 LYS CA C 56.60 0.5 1 171 22 22 LYS CB C 32.61 0.5 1 172 22 22 LYS CG C 24.77 0.5 1 173 22 22 LYS CD C 29.76 0.5 1 174 22 22 LYS CE C 42.38 0.5 1 175 22 22 LYS N N 123.61 0.25 1 176 23 23 ILE H H 7.66 0.03 1 177 23 23 ILE HA H 3.96 0.03 1 178 23 23 ILE HB H 1.33 0.03 1 179 23 23 ILE HG12 H 0.66 0.03 2 180 23 23 ILE HG13 H 1.03 0.03 2 181 23 23 ILE HG2 H 1.64 0.03 1 182 23 23 ILE HD1 H 0.57 0.03 1 183 23 23 ILE C C 175.29 0.1 1 184 23 23 ILE CA C 61.34 0.5 1 185 23 23 ILE CB C 39.24 0.5 1 186 23 23 ILE CG1 C 28.14 0.5 1 187 23 23 ILE CG2 C 19.49 0.5 1 188 23 23 ILE CD1 C 14.20 0.5 1 189 23 23 ILE N N 124.91 0.25 1 190 24 24 TYR H H 9.16 0.03 1 191 24 24 TYR HA H 4.41 0.03 1 192 24 24 TYR HB2 H 2.51 0.03 1 193 24 24 TYR HB3 H 0.58 0.03 1 194 24 24 TYR HD2 H 6.95 0.03 4 195 24 24 TYR HE2 H 6.61 0.03 4 196 24 24 TYR C C 173.86 0.1 1 197 24 24 TYR CA C 56.88 0.5 1 198 24 24 TYR CB C 41.53 0.5 1 199 24 24 TYR N N 129.35 0.25 1 200 25 25 LYS H H 8.75 0.03 1 201 25 25 LYS HA H 4.53 0.03 1 202 25 25 LYS HB2 H 1.14 0.03 2 203 25 25 LYS C C 177.15 0.1 1 204 25 25 LYS CA C 55.59 0.5 1 205 25 25 LYS CB C 34.41 0.5 1 206 25 25 LYS CG C 24.98 0.5 1 207 25 25 LYS CD C 29.24 0.5 1 208 25 25 LYS CE C 42.16 0.5 1 209 25 25 LYS N N 120.45 0.25 1 210 26 26 VAL H H 8.82 0.03 1 211 26 26 VAL HA H 4.07 0.03 1 212 26 26 VAL HB H 2.30 0.03 1 213 26 26 VAL HG1 H 0.79 0.03 1 214 26 26 VAL HG2 H 0.94 0.03 1 215 26 26 VAL C C 175.10 0.1 1 216 26 26 VAL CA C 61.56 0.5 1 217 26 26 VAL CB C 30.31 0.5 1 218 26 26 VAL CG1 C 24.30 0.5 1 219 26 26 VAL CG2 C 21.98 0.5 1 220 26 26 VAL N N 123.58 0.25 1 221 27 27 ASP H H 8.46 0.03 1 222 27 27 ASP HA H 4.62 0.03 1 223 27 27 ASP HB2 H 2.23 0.03 1 224 27 27 ASP HB3 H 2.41 0.03 1 225 27 27 ASP C C 177.13 0.1 1 226 27 27 ASP CA C 58.32 0.5 1 227 27 27 ASP CB C 41.76 0.5 1 228 27 27 ASP N N 130.62 0.25 1 229 28 28 ASP H H 8.07 0.03 1 230 28 28 ASP HA H 4.69 0.03 1 231 28 28 ASP HB2 H 2.55 0.03 2 232 28 28 ASP HB3 H 2.82 0.03 2 233 28 28 ASP C C 173.04 0.1 1 234 28 28 ASP CA C 53.90 0.5 1 235 28 28 ASP CB C 43.55 0.5 1 236 28 28 ASP N N 112.90 0.25 1 237 29 29 LEU H H 8.95 0.03 1 238 29 29 LEU HA H 5.60 0.03 1 239 29 29 LEU HB2 H 1.16 0.03 1 240 29 29 LEU HB3 H 1.69 0.03 1 241 29 29 LEU HG H 1.49 0.03 1 242 29 29 LEU HD1 H 0.74 0.03 1 243 29 29 LEU HD2 H 0.45 0.03 1 244 29 29 LEU C C 174.78 0.1 1 245 29 29 LEU CA C 54.52 0.5 1 246 29 29 LEU CB C 46.29 0.5 1 247 29 29 LEU CG C 27.17 0.5 1 248 29 29 LEU CD1 C 24.26 0.5 1 249 29 29 LEU CD2 C 27.00 0.5 1 250 29 29 LEU N N 127.16 0.25 1 251 30 30 GLN H H 8.73 0.03 1 252 30 30 GLN HA H 4.52 0.03 1 253 30 30 GLN HB2 H 0.31 0.03 1 254 30 30 GLN HB3 H 1.22 0.03 1 255 30 30 GLN HG2 H 2.03 0.03 2 256 30 30 GLN HG3 H 1.87 0.03 2 257 30 30 GLN HE21 H 7.99 0.03 1 258 30 30 GLN HE22 H 6.75 0.03 1 259 30 30 GLN C C 172.45 0.1 1 260 30 30 GLN CA C 54.07 0.5 1 261 30 30 GLN CB C 32.96 0.5 1 262 30 30 GLN CG C 34.43 0.5 1 263 30 30 GLN CD C 179.61 0.1 1 264 30 30 GLN N N 124.51 0.25 1 265 30 30 GLN NE2 N 112.70 0.25 1 266 31 31 LYS H H 8.23 0.03 1 267 31 31 LYS HA H 3.81 0.03 1 268 31 31 LYS HB2 H -0.99 0.03 1 269 31 31 LYS HB3 H 0.26 0.03 1 270 31 31 LYS HG2 H -0.45 0.03 1 271 31 31 LYS HG3 H 0.57 0.03 1 272 31 31 LYS HD2 H 0.87 0.03 2 273 31 31 LYS HE2 H 2.32 0.03 2 274 31 31 LYS C C 174.78 0.1 1 275 31 31 LYS CA C 54.82 0.5 1 276 31 31 LYS CB C 30.40 0.5 1 277 31 31 LYS CG C 24.72 0.5 1 278 31 31 LYS CD C 29.00 0.5 1 279 31 31 LYS CE C 41.40 0.5 1 280 31 31 LYS N N 125.88 0.25 1 281 32 32 ILE H H 8.32 0.03 1 282 32 32 ILE HA H 3.96 0.03 1 283 32 32 ILE HB H 1.61 0.03 1 284 32 32 ILE HG12 H 0.70 0.03 2 285 32 32 ILE HG13 H 0.51 0.03 2 286 32 32 ILE HG2 H 0.64 0.03 1 287 32 32 ILE HD1 H -0.06 0.03 1 288 32 32 ILE C C 176.00 0.1 1 289 32 32 ILE CA C 58.68 0.5 1 290 32 32 ILE CB C 38.26 0.5 1 291 32 32 ILE CG1 C 25.61 0.5 1 292 32 32 ILE CG2 C 16.60 0.5 1 293 32 32 ILE CD1 C 10.80 0.5 1 294 32 32 ILE N N 129.88 0.25 1 295 33 33 ASN H H 9.20 0.03 1 296 33 33 ASN HA H 4.25 0.03 1 297 33 33 ASN HB2 H 2.68 0.03 1 298 33 33 ASN HB3 H 2.98 0.03 1 299 33 33 ASN HD21 H 7.75 0.03 1 300 33 33 ASN HD22 H 6.77 0.03 1 301 33 33 ASN C C 175.15 0.1 1 302 33 33 ASN CA C 53.94 0.5 1 303 33 33 ASN CB C 37.29 0.5 1 304 33 33 ASN CG C 178.08 0.1 1 305 33 33 ASN N N 125.87 0.25 1 306 33 33 ASN ND2 N 113.01 0.25 1 307 34 34 GLY H H 8.27 0.03 1 308 34 34 GLY HA2 H 4.09 0.03 2 309 34 34 GLY HA3 H 3.25 0.03 2 310 34 34 GLY C C 173.19 0.1 1 311 34 34 GLY CA C 45.13 0.5 1 312 34 34 GLY N N 101.69 0.25 1 313 35 35 ILE H H 7.40 0.03 1 314 35 35 ILE HA H 4.36 0.03 1 315 35 35 ILE HB H 1.79 0.03 1 316 35 35 ILE HG12 H 1.36 0.03 1 317 35 35 ILE HG13 H 1.03 0.03 1 318 35 35 ILE HG2 H 0.85 0.03 1 319 35 35 ILE HD1 H 0.92 0.03 1 320 35 35 ILE C C 175.31 0.1 1 321 35 35 ILE CA C 58.83 0.5 1 322 35 35 ILE CB C 41.42 0.5 1 323 35 35 ILE CG1 C 26.34 0.5 1 324 35 35 ILE CG2 C 17.07 0.5 1 325 35 35 ILE CD1 C 12.32 0.5 1 326 35 35 ILE N N 119.02 0.25 1 327 36 36 TRP H H 8.88 0.03 1 328 36 36 TRP HA H 4.52 0.03 1 329 36 36 TRP HB2 H 3.08 0.03 1 330 36 36 TRP HB3 H 2.77 0.03 1 331 36 36 TRP HD1 H 7.29 0.03 1 332 36 36 TRP HE1 H 10.15 0.03 1 333 36 36 TRP HZ2 H 7.20 0.03 1 334 36 36 TRP C C 176.30 0.1 1 335 36 36 TRP CA C 58.32 0.5 1 336 36 36 TRP CB C 29.52 0.5 1 337 36 36 TRP N N 126.17 0.25 1 338 36 36 TRP NE1 N 129.20 0.25 1 339 37 37 GLN H H 9.37 0.03 1 340 37 37 GLN HA H 5.28 0.03 1 341 37 37 GLN HB2 H 2.02 0.03 2 342 37 37 GLN HB3 H 1.97 0.03 2 343 37 37 GLN HG2 H 2.29 0.03 2 344 37 37 GLN HE21 H 6.48 0.03 1 345 37 37 GLN HE22 H 6.29 0.03 1 346 37 37 GLN C C 173.78 0.1 1 347 37 37 GLN CA C 55.15 0.5 1 348 37 37 GLN CB C 34.73 0.5 1 349 37 37 GLN CG C 34.80 0.5 1 350 37 37 GLN CD C 178.08 0.1 1 351 37 37 GLN N N 123.14 0.25 1 352 37 37 GLN NE2 N 107.50 0.25 1 353 38 38 VAL H H 10.06 0.03 1 354 38 38 VAL HA H 4.83 0.03 1 355 38 38 VAL HB H 1.75 0.03 1 356 38 38 VAL HG1 H 0.68 0.03 1 357 38 38 VAL HG2 H 0.50 0.03 1 358 38 38 VAL C C 175.82 0.1 1 359 38 38 VAL CA C 60.83 0.5 1 360 38 38 VAL CB C 35.39 0.5 1 361 38 38 VAL CG1 C 22.98 0.5 1 362 38 38 VAL CG2 C 21.68 0.5 1 363 38 38 VAL N N 118.65 0.25 1 364 39 39 ARG H H 8.59 0.03 1 365 39 39 ARG HA H 4.51 0.03 1 366 39 39 ARG HB2 H 1.14 0.03 1 367 39 39 ARG HB3 H 0.61 0.03 1 368 39 39 ARG HG2 H -0.01 0.03 2 369 39 39 ARG HD2 H 2.16 0.03 2 370 39 39 ARG HD3 H 1.08 0.03 2 371 39 39 ARG HE H 7.41 0.03 1 372 39 39 ARG C C 173.89 0.1 1 373 39 39 ARG CA C 53.81 0.5 1 374 39 39 ARG CB C 32.78 0.5 1 375 39 39 ARG CG C 26.68 0.5 1 376 39 39 ARG CD C 43.12 0.5 1 377 39 39 ARG CZ C 158.34 0.1 1 378 39 39 ARG N N 127.97 0.25 1 379 39 39 ARG NE N 86.20 0.25 1 380 40 40 ASN H H 8.05 0.03 1 381 40 40 ASN HA H 5.48 0.03 1 382 40 40 ASN HB2 H 2.53 0.03 1 383 40 40 ASN HB3 H 2.85 0.03 1 384 40 40 ASN HD21 H 9.98 0.03 1 385 40 40 ASN HD22 H 7.82 0.03 1 386 40 40 ASN C C 173.60 0.1 1 387 40 40 ASN CA C 53.13 0.5 1 388 40 40 ASN CB C 42.89 0.5 1 389 40 40 ASN CG C 174.20 0.1 1 390 40 40 ASN N N 124.98 0.25 1 391 40 40 ASN ND2 N 118.00 0.25 1 392 41 41 ASN H H 9.97 0.03 1 393 41 41 ASN HA H 4.57 0.03 1 394 41 41 ASN HB2 H 2.86 0.03 1 395 41 41 ASN HB3 H 2.60 0.03 1 396 41 41 ASN HD21 H 7.24 0.03 1 397 41 41 ASN HD22 H 6.74 0.03 1 398 41 41 ASN C C 176.62 0.1 1 399 41 41 ASN CA C 54.32 0.5 1 400 41 41 ASN CB C 37.66 0.5 1 401 41 41 ASN CG C 175.80 0.1 1 402 41 41 ASN N N 125.11 0.25 1 403 41 41 ASN ND2 N 108.70 0.25 1 404 42 42 ILE H H 7.59 0.03 1 405 42 42 ILE HA H 4.09 0.03 1 406 42 42 ILE HB H 2.63 0.03 1 407 42 42 ILE HG12 H 1.72 0.03 1 408 42 42 ILE HG13 H 1.64 0.03 1 409 42 42 ILE HG2 H 1.07 0.03 1 410 42 42 ILE HD1 H 0.94 0.03 1 411 42 42 ILE C C 178.50 0.1 1 412 42 42 ILE CA C 62.65 0.5 1 413 42 42 ILE CB C 36.47 0.5 1 414 42 42 ILE CG1 C 28.33 0.5 1 415 42 42 ILE CG2 C 17.15 0.5 1 416 42 42 ILE CD1 C 11.15 0.5 1 417 42 42 ILE N N 122.32 0.25 1 418 43 43 LEU H H 9.02 0.03 1 419 43 43 LEU HA H 4.40 0.03 1 420 43 43 LEU HB2 H 1.95 0.03 1 421 43 43 LEU HB3 H 1.70 0.03 1 422 43 43 LEU HG H 1.62 0.03 1 423 43 43 LEU HD1 H 0.91 0.03 1 424 43 43 LEU HD2 H 0.23 0.03 1 425 43 43 LEU C C 177.46 0.1 1 426 43 43 LEU CA C 56.47 0.5 1 427 43 43 LEU CB C 43.51 0.5 1 428 43 43 LEU CG C 27.49 0.5 1 429 43 43 LEU CD1 C 22.54 0.5 1 430 43 43 LEU CD2 C 24.85 0.5 1 431 43 43 LEU N N 119.70 0.25 1 432 44 44 VAL H H 7.76 0.03 1 433 44 44 VAL HA H 4.85 0.03 1 434 44 44 VAL HB H 2.71 0.03 1 435 44 44 VAL HG1 H 1.28 0.03 1 436 44 44 VAL HG2 H 1.48 0.03 1 437 44 44 VAL C C 172.54 0.1 1 438 44 44 VAL CA C 59.45 0.5 1 439 44 44 VAL CB C 31.06 0.5 1 440 44 44 VAL CG1 C 23.30 0.5 1 441 44 44 VAL CG2 C 21.02 0.5 1 442 44 44 VAL N N 115.44 0.25 1 443 45 45 PRO HA H 4.79 0.03 1 444 45 45 PRO HB2 H 1.91 0.03 1 445 45 45 PRO HB3 H 2.43 0.03 1 446 45 45 PRO HG2 H 2.00 0.03 1 447 45 45 PRO HG3 H 1.78 0.03 1 448 45 45 PRO HD2 H 3.48 0.03 1 449 45 45 PRO HD3 H 3.36 0.03 1 450 45 45 PRO C C 176.85 0.1 1 451 45 45 PRO CA C 64.67 0.5 1 452 45 45 PRO CB C 33.31 0.5 1 453 45 45 PRO CG C 27.98 0.5 1 454 45 45 PRO CD C 50.78 0.5 1 455 46 46 THR H H 7.18 0.03 1 456 46 46 THR HA H 4.51 0.03 1 457 46 46 THR HB H 4.11 0.03 1 458 46 46 THR HG2 H 0.83 0.03 1 459 46 46 THR C C 171.20 0.1 1 460 46 46 THR CA C 60.22 0.5 1 461 46 46 THR CB C 70.00 0.5 1 462 46 46 THR CG2 C 19.55 0.5 1 463 46 46 THR N N 108.03 0.25 1 464 47 47 ASP H H 8.26 0.03 1 465 47 47 ASP HA H 4.12 0.03 1 466 47 47 ASP HB2 H 2.45 0.03 2 467 47 47 ASP HB3 H 2.70 0.03 2 468 47 47 ASP C C 173.89 0.1 1 469 47 47 ASP CA C 55.23 0.5 1 470 47 47 ASP CB C 39.68 0.5 1 471 47 47 ASP N N 118.48 0.25 1 472 48 48 PHE H H 8.05 0.03 1 473 48 48 PHE HA H 3.99 0.03 1 474 48 48 PHE HB2 H 2.66 0.03 2 475 48 48 PHE HD2 H 7.43 0.03 3 476 48 48 PHE HE2 H 7.26 0.03 4 477 48 48 PHE HZ H 7.28 0.03 4 478 48 48 PHE C C 176.88 0.1 1 479 48 48 PHE CA C 59.79 0.5 1 480 48 48 PHE CB C 39.89 0.5 1 481 48 48 PHE N N 117.98 0.25 1 482 49 49 THR H H 8.62 0.03 1 483 49 49 THR HA H 4.11 0.03 1 484 49 49 THR HB H 4.09 0.03 1 485 49 49 THR HG2 H 1.12 0.03 1 486 49 49 THR C C 172.95 0.1 1 487 49 49 THR CA C 59.59 0.5 1 488 49 49 THR CB C 71.77 0.5 1 489 49 49 THR CG2 C 21.69 0.5 1 490 49 49 THR N N 121.12 0.25 1 491 50 50 TRP H H 7.80 0.03 1 492 50 50 TRP HA H 3.70 0.03 1 493 50 50 TRP HB2 H 2.99 0.03 1 494 50 50 TRP HB3 H 3.36 0.03 1 495 50 50 TRP HD1 H 7.45 0.03 1 496 50 50 TRP HE1 H 10.18 0.03 1 497 50 50 TRP HE3 H 7.53 0.03 1 498 50 50 TRP HZ2 H 7.43 0.03 1 499 50 50 TRP HZ3 H 6.75 0.03 1 500 50 50 TRP HH2 H 6.68 0.03 1 501 50 50 TRP C C 179.18 0.1 1 502 50 50 TRP CA C 60.44 0.5 1 503 50 50 TRP CB C 28.89 0.5 1 504 50 50 TRP N N 123.66 0.25 1 505 50 50 TRP NE1 N 128.65 0.25 1 506 51 51 VAL H H 7.87 0.03 1 507 51 51 VAL HA H 3.94 0.03 1 508 51 51 VAL HB H 2.01 0.03 1 509 51 51 VAL HG1 H 0.99 0.03 2 510 51 51 VAL C C 176.53 0.1 1 511 51 51 VAL CA C 65.08 0.5 1 512 51 51 VAL CB C 31.60 0.5 1 513 51 51 VAL CG1 C 22.01 0.5 2 514 51 51 VAL CG2 C 21.73 0.5 2 515 51 51 VAL N N 114.51 0.25 1 516 52 52 ASP H H 7.06 0.03 1 517 52 52 ASP HA H 5.01 0.03 1 518 52 52 ASP HB2 H 2.56 0.03 1 519 52 52 ASP HB3 H 2.34 0.03 1 520 52 52 ASP C C 176.58 0.1 1 521 52 52 ASP CA C 55.80 0.5 1 522 52 52 ASP CB C 42.06 0.5 1 523 52 52 ASP N N 115.61 0.25 1 524 53 53 ASN H H 7.81 0.03 1 525 53 53 ASN HA H 5.31 0.03 1 526 53 53 ASN HB2 H 2.19 0.03 1 527 53 53 ASN HB3 H 3.54 0.03 1 528 53 53 ASN HD21 H 8.51 0.03 1 529 53 53 ASN HD22 H 6.64 0.03 1 530 53 53 ASN C C 173.58 0.1 1 531 53 53 ASN CA C 53.60 0.5 1 532 53 53 ASN CB C 43.41 0.5 1 533 53 53 ASN CG C 176.53 0.1 1 534 53 53 ASN N N 113.04 0.25 1 535 53 53 ASN ND2 N 108.60 0.25 1 536 54 54 GLY H H 7.93 0.03 1 537 54 54 GLY HA2 H 4.07 0.03 2 538 54 54 GLY C C 172.38 0.1 1 539 54 54 GLY CA C 45.59 0.5 1 540 54 54 GLY N N 106.53 0.25 1 541 55 55 ILE H H 8.22 0.03 1 542 55 55 ILE HA H 3.79 0.03 1 543 55 55 ILE HB H 1.27 0.03 1 544 55 55 ILE HG12 H 1.92 0.03 1 545 55 55 ILE HG13 H 0.59 0.03 1 546 55 55 ILE HG2 H 0.77 0.03 1 547 55 55 ILE HD1 H 0.24 0.03 1 548 55 55 ILE C C 175.66 0.1 1 549 55 55 ILE CA C 60.12 0.5 1 550 55 55 ILE CB C 41.40 0.5 1 551 55 55 ILE CG1 C 28.71 0.5 1 552 55 55 ILE CG2 C 17.15 0.5 1 553 55 55 ILE CD1 C 16.35 0.5 1 554 55 55 ILE N N 123.85 0.25 1 555 56 56 ALA H H 9.15 0.03 1 556 56 56 ALA HA H 4.30 0.03 1 557 56 56 ALA HB H 1.32 0.03 1 558 56 56 ALA C C 178.06 0.1 1 559 56 56 ALA CA C 53.45 0.5 1 560 56 56 ALA CB C 16.86 0.5 1 561 56 56 ALA N N 131.75 0.25 1 562 57 57 ALA H H 8.68 0.03 1 563 57 57 ALA HA H 3.63 0.03 1 564 57 57 ALA HB H 1.19 0.03 1 565 57 57 ALA C C 179.27 0.1 1 566 57 57 ALA CA C 54.15 0.5 1 567 57 57 ALA CB C 18.81 0.5 1 568 57 57 ALA N N 126.71 0.25 1 569 58 58 ASP H H 8.55 0.03 1 570 58 58 ASP HA H 4.49 0.03 1 571 58 58 ASP HB2 H 2.76 0.03 1 572 58 58 ASP HB3 H 2.35 0.03 1 573 58 58 ASP C C 177.15 0.1 1 574 58 58 ASP CA C 55.87 0.5 1 575 58 58 ASP CB C 41.08 0.5 1 576 58 58 ASP N N 113.61 0.25 1 577 59 59 ASP H H 8.02 0.03 1 578 59 59 ASP HA H 5.10 0.03 1 579 59 59 ASP HB2 H 2.52 0.03 1 580 59 59 ASP HB3 H 3.12 0.03 1 581 59 59 ASP C C 174.14 0.1 1 582 59 59 ASP CA C 55.14 0.5 1 583 59 59 ASP CB C 42.18 0.5 1 584 59 59 ASP N N 117.64 0.25 1 585 60 60 VAL H H 7.56 0.03 1 586 60 60 VAL HA H 5.18 0.03 1 587 60 60 VAL HB H 2.48 0.03 1 588 60 60 VAL HG1 H 0.37 0.03 1 589 60 60 VAL HG2 H 0.58 0.03 1 590 60 60 VAL C C 174.65 0.1 1 591 60 60 VAL CA C 58.45 0.5 1 592 60 60 VAL CB C 32.91 0.5 1 593 60 60 VAL CG1 C 21.43 0.5 1 594 60 60 VAL CG2 C 18.55 0.5 1 595 60 60 VAL N N 111.10 0.25 1 596 61 61 ILE H H 9.27 0.03 1 597 61 61 ILE HA H 4.38 0.03 1 598 61 61 ILE HB H 1.77 0.03 1 599 61 61 ILE HG12 H 1.02 0.03 1 600 61 61 ILE HG13 H 1.36 0.03 1 601 61 61 ILE HG2 H 0.90 0.03 1 602 61 61 ILE HD1 H 0.77 0.03 1 603 61 61 ILE C C 175.71 0.1 1 604 61 61 ILE CA C 60.09 0.5 1 605 61 61 ILE CB C 41.48 0.5 1 606 61 61 ILE CG1 C 27.63 0.5 1 607 61 61 ILE CG2 C 17.44 0.5 1 608 61 61 ILE CD1 C 12.40 0.5 1 609 61 61 ILE N N 121.46 0.25 1 610 62 62 GLU H H 9.62 0.03 1 611 62 62 GLU HA H 4.64 0.03 1 612 62 62 GLU HB2 H 1.57 0.03 2 613 62 62 GLU HB3 H 2.12 0.03 2 614 62 62 GLU C C 176.78 0.1 1 615 62 62 GLU CA C 57.51 0.5 1 616 62 62 GLU CB C 28.23 0.5 1 617 62 62 GLU CG C 36.82 0.5 1 618 62 62 GLU N N 128.49 0.25 1 619 63 63 VAL H H 8.07 0.03 1 620 63 63 VAL HA H 5.40 0.03 1 621 63 63 VAL HB H 1.89 0.03 1 622 63 63 VAL HG1 H 1.10 0.03 1 623 63 63 VAL HG2 H 0.77 0.03 1 624 63 63 VAL C C 176.20 0.1 1 625 63 63 VAL CA C 58.65 0.5 1 626 63 63 VAL CB C 37.77 0.5 1 627 63 63 VAL CG1 C 22.58 0.5 1 628 63 63 VAL CG2 C 19.49 0.5 1 629 63 63 VAL N N 119.97 0.25 1 630 64 64 THR H H 8.71 0.03 1 631 64 64 THR HA H 4.57 0.03 1 632 64 64 THR HB H 4.09 0.03 1 633 64 64 THR HG2 H 1.25 0.03 1 634 64 64 THR C C 176.51 0.1 1 635 64 64 THR CA C 60.82 0.5 1 636 64 64 THR CB C 71.53 0.5 1 637 64 64 THR CG2 C 22.15 0.5 1 638 64 64 THR N N 110.10 0.25 1 639 65 65 SER H H 8.87 0.03 1 640 65 65 SER HA H 2.74 0.03 1 641 65 65 SER HB2 H 3.51 0.03 2 642 65 65 SER C C 174.30 0.5 9 643 65 65 SER CA C 60.74 0.5 1 644 65 65 SER CB C 62.19 0.5 1 645 65 65 SER N N 113.36 0.25 1 646 66 66 ASN H H 7.37 0.03 1 647 66 66 ASN HA H 4.72 0.03 1 648 66 66 ASN HB2 H 2.92 0.03 1 649 66 66 ASN HB3 H 2.69 0.03 1 650 66 66 ASN HD21 H 7.52 0.03 1 651 66 66 ASN HD22 H 6.82 0.03 1 652 66 66 ASN C C 176.61 0.1 1 653 66 66 ASN CA C 51.84 0.5 1 654 66 66 ASN CB C 38.83 0.5 1 655 66 66 ASN CG C 177.24 0.1 1 656 66 66 ASN N N 115.50 0.25 1 657 66 66 ASN ND2 N 110.00 0.25 1 658 67 67 GLY H H 8.21 0.03 1 659 67 67 GLY HA2 H 4.22 0.03 1 660 67 67 GLY HA3 H 3.21 0.03 1 661 67 67 GLY C C 173.18 0.1 1 662 67 67 GLY CA C 45.54 0.5 1 663 67 67 GLY N N 108.58 0.25 1 664 68 68 THR H H 7.41 0.03 1 665 68 68 THR HA H 4.15 0.03 1 666 68 68 THR HB H 4.34 0.03 1 667 68 68 THR HG2 H 1.18 0.03 1 668 68 68 THR C C 174.05 0.1 1 669 68 68 THR CA C 62.76 0.5 1 670 68 68 THR CB C 69.38 0.5 1 671 68 68 THR CG2 C 21.39 0.5 1 672 68 68 THR N N 117.05 0.25 1 673 69 69 ARG H H 8.84 0.03 1 674 69 69 ARG HA H 4.56 0.03 1 675 69 69 ARG HB2 H 0.84 0.03 2 676 69 69 ARG HG2 H 1.71 0.03 2 677 69 69 ARG HD2 H 3.18 0.03 2 678 69 69 ARG C C 177.27 0.1 1 679 69 69 ARG CA C 57.35 0.5 1 680 69 69 ARG CB C 30.63 0.5 1 681 69 69 ARG CG C 27.94 0.5 1 682 69 69 ARG CD C 43.59 0.5 1 683 69 69 ARG N N 126.83 0.25 1 684 70 70 THR H H 7.63 0.03 1 685 70 70 THR HA H 4.43 0.03 1 686 70 70 THR HB H 4.54 0.03 1 687 70 70 THR HG2 H 1.02 0.03 1 688 70 70 THR C C 175.99 0.1 1 689 70 70 THR CA C 61.01 0.5 1 690 70 70 THR CB C 68.98 0.5 1 691 70 70 THR CG2 C 21.05 0.5 1 692 70 70 THR N N 116.65 0.25 1 693 71 71 SER H H 8.33 0.03 1 694 71 71 SER HA H 4.32 0.03 1 695 71 71 SER HB2 H 3.86 0.03 2 696 71 71 SER CA C 60.50 0.5 1 697 71 71 SER CB C 63.20 0.5 1 698 71 71 SER N N 109.90 0.25 1 699 72 72 ASP H H 8.44 0.03 1 700 72 72 ASP HA H 4.47 0.03 1 701 72 72 ASP HB2 H 2.63 0.03 2 702 72 72 ASP C C 175.75 0.1 1 703 72 72 ASP CA C 55.19 0.5 1 704 72 72 ASP CB C 40.34 0.5 1 705 72 72 ASP N N 118.01 0.25 1 706 73 73 GLN H H 7.67 0.03 1 707 73 73 GLN HA H 3.67 0.03 1 708 73 73 GLN HB2 H 2.16 0.03 2 709 73 73 GLN C C 174.18 0.1 1 710 73 73 GLN CA C 55.51 0.5 1 711 73 73 GLN CB C 27.66 0.5 1 712 73 73 GLN CG C 33.65 0.5 1 713 73 73 GLN N N 113.13 0.25 1 714 74 74 VAL H H 7.79 0.03 1 715 74 74 VAL HA H 4.02 0.03 1 716 74 74 VAL HB H 1.87 0.03 1 717 74 74 VAL HG1 H 1.10 0.03 2 718 74 74 VAL HG2 H 0.70 0.03 2 719 74 74 VAL C C 174.74 0.1 1 720 74 74 VAL CA C 61.21 0.5 1 721 74 74 VAL CB C 32.29 0.5 1 722 74 74 VAL CG1 C 21.14 0.5 2 723 74 74 VAL N N 121.78 0.25 1 724 75 75 LEU H H 8.02 0.03 1 725 75 75 LEU HA H 4.09 0.03 1 726 75 75 LEU HB2 H 1.38 0.03 1 727 75 75 LEU HB3 H 1.10 0.03 1 728 75 75 LEU HG H 1.47 0.03 1 729 75 75 LEU HD1 H 0.65 0.03 2 730 75 75 LEU C C 174.59 0.1 1 731 75 75 LEU CA C 55.41 0.5 1 732 75 75 LEU CB C 42.33 0.5 1 733 75 75 LEU CG C 27.07 0.5 1 734 75 75 LEU CD1 C 24.20 0.5 2 735 75 75 LEU CD2 C 25.76 0.5 2 736 75 75 LEU N N 125.80 0.25 1 737 76 76 GLN H H 8.09 0.03 1 738 76 76 GLN HA H 4.38 0.03 1 739 76 76 GLN HB2 H 2.28 0.03 1 740 76 76 GLN HB3 H 2.16 0.03 1 741 76 76 GLN HG2 H 1.87 0.03 2 742 76 76 GLN HE21 H 7.54 0.03 1 743 76 76 GLN HE22 H 6.74 0.03 1 744 76 76 GLN C C 175.05 0.1 1 745 76 76 GLN CA C 53.60 0.5 1 746 76 76 GLN CB C 33.12 0.5 1 747 76 76 GLN CG C 31.94 0.5 1 748 76 76 GLN CD C 180.89 0.1 1 749 76 76 GLN N N 117.49 0.25 1 750 76 76 GLN NE2 N 112.04 0.25 1 751 77 77 LYS H H 8.87 0.03 1 752 77 77 LYS HA H 3.77 0.03 1 753 77 77 LYS HB2 H 1.78 0.03 2 754 77 77 LYS HG2 H 1.38 0.03 2 755 77 77 LYS HD2 H 1.95 0.03 2 756 77 77 LYS HE2 H 3.14 0.03 2 757 77 77 LYS C C 177.54 0.1 1 758 77 77 LYS CA C 58.84 0.5 1 759 77 77 LYS CB C 32.13 0.5 1 760 77 77 LYS CG C 26.02 0.5 1 761 77 77 LYS CD C 29.87 0.5 1 762 77 77 LYS CE C 41.97 0.5 1 763 77 77 LYS N N 123.33 0.25 1 764 78 78 GLY H H 9.06 0.03 1 765 78 78 GLY HA2 H 4.34 0.03 2 766 78 78 GLY HA3 H 3.48 0.03 2 767 78 78 GLY C C 174.25 0.1 1 768 78 78 GLY CA C 45.26 0.5 1 769 78 78 GLY N N 116.16 0.25 1 770 79 79 GLY H H 8.11 0.03 1 771 79 79 GLY HA2 H 4.20 0.03 2 772 79 79 GLY HA3 H 4.06 0.03 2 773 79 79 GLY C C 171.14 0.1 1 774 79 79 GLY CA C 43.68 0.5 1 775 79 79 GLY N N 108.19 0.25 1 776 80 80 TYR H H 8.47 0.03 1 777 80 80 TYR HA H 5.60 0.03 1 778 80 80 TYR HB2 H 2.84 0.03 2 779 80 80 TYR HB3 H 2.68 0.03 2 780 80 80 TYR HD1 H 6.99 0.03 3 781 80 80 TYR HE1 H 7.24 0.03 3 782 80 80 TYR C C 174.89 0.1 1 783 80 80 TYR CA C 56.97 0.5 1 784 80 80 TYR CB C 42.28 0.5 1 785 80 80 TYR N N 116.01 0.25 1 786 81 81 PHE H H 9.68 0.03 1 787 81 81 PHE HA H 5.88 0.03 1 788 81 81 PHE HB2 H 2.98 0.03 2 789 81 81 PHE HB3 H 2.73 0.03 2 790 81 81 PHE HD2 H 6.89 0.03 3 791 81 81 PHE HE2 H 6.79 0.03 3 792 81 81 PHE HZ H 6.98 0.03 1 793 81 81 PHE C C 173.01 0.1 1 794 81 81 PHE CA C 56.34 0.5 1 795 81 81 PHE CB C 42.13 0.5 1 796 81 81 PHE N N 115.77 0.25 1 797 82 82 VAL H H 9.01 0.03 1 798 82 82 VAL HA H 5.06 0.03 1 799 82 82 VAL HB H 2.44 0.03 1 800 82 82 VAL HG1 H 0.84 0.03 2 801 82 82 VAL C C 176.21 0.1 1 802 82 82 VAL CA C 58.54 0.5 1 803 82 82 VAL CB C 33.40 0.5 1 804 82 82 VAL CG1 C 20.36 0.5 2 805 82 82 VAL CG2 C 22.14 0.5 2 806 82 82 VAL N N 110.50 0.25 1 807 83 83 ILE H H 9.48 0.03 1 808 83 83 ILE HA H 4.03 0.03 1 809 83 83 ILE HB H 1.89 0.03 1 810 83 83 ILE HG12 H 1.92 0.03 2 811 83 83 ILE HG13 H 0.75 0.03 2 812 83 83 ILE HG2 H 1.43 0.03 1 813 83 83 ILE HD1 H 0.89 0.03 1 814 83 83 ILE C C 174.02 0.1 1 815 83 83 ILE CA C 61.27 0.5 1 816 83 83 ILE CB C 38.22 0.5 1 817 83 83 ILE CG1 C 29.05 0.5 1 818 83 83 ILE CG2 C 15.98 0.5 1 819 83 83 ILE CD1 C 11.88 0.5 1 820 83 83 ILE N N 125.53 0.25 1 821 84 84 ASN H H 7.86 0.03 1 822 84 84 ASN HA H 4.58 0.03 1 823 84 84 ASN HB2 H 2.38 0.03 1 824 84 84 ASN HB3 H 3.08 0.03 1 825 84 84 ASN HD21 H 8.01 0.03 1 826 84 84 ASN HD22 H 7.03 0.03 1 827 84 84 ASN C C 178.64 0.1 1 828 84 84 ASN CA C 50.57 0.5 1 829 84 84 ASN CB C 39.03 0.5 1 830 84 84 ASN CG C 177.25 0.1 1 831 84 84 ASN N N 121.67 0.25 1 832 84 84 ASN ND2 N 112.2 0.25 1 833 85 85 PRO HA H 4.14 0.03 1 834 85 85 PRO HB2 H 2.33 0.03 2 835 85 85 PRO HG2 H 2.15 0.03 2 836 85 85 PRO HG3 H 2.03 0.03 2 837 85 85 PRO HD2 H 3.82 0.03 2 838 85 85 PRO CA C 64.96 0.5 1 839 85 85 PRO CB C 32.81 0.5 1 840 85 85 PRO CG C 28.12 0.5 1 841 85 85 PRO CD C 50.81 0.5 1 842 86 86 ASN H H 7.97 0.03 1 843 86 86 ASN HA H 4.49 0.03 1 844 86 86 ASN HB2 H 2.67 0.03 1 845 86 86 ASN HB3 H 2.82 0.03 1 846 86 86 ASN HD21 H 7.78 0.03 1 847 86 86 ASN HD22 H 7.08 0.03 1 848 86 86 ASN C C 175.95 0.1 1 849 86 86 ASN CA C 54.51 0.5 1 850 86 86 ASN CB C 37.52 0.5 1 851 86 86 ASN CG C 176.98 0.1 1 852 86 86 ASN N N 112.68 0.25 1 853 86 86 ASN ND2 N 114.00 0.25 1 854 87 87 ASN H H 7.99 0.03 1 855 87 87 ASN HA H 5.24 0.03 1 856 87 87 ASN HB2 H 2.90 0.03 1 857 87 87 ASN HB3 H 3.66 0.03 1 858 87 87 ASN HD21 H 8.89 0.03 1 859 87 87 ASN HD22 H 6.71 0.03 1 860 87 87 ASN C C 174.41 0.1 1 861 87 87 ASN CA C 52.74 0.5 1 862 87 87 ASN CB C 37.35 0.5 1 863 87 87 ASN CG C 176.70 0.1 1 864 87 87 ASN N N 118.58 0.25 1 865 87 87 ASN ND2 N 111.10 0.25 1 866 88 88 VAL H H 6.95 0.03 1 867 88 88 VAL HA H 3.93 0.03 1 868 88 88 VAL HB H 1.90 0.03 1 869 88 88 VAL HG1 H 0.41 0.03 1 870 88 88 VAL HG2 H 0.75 0.03 1 871 88 88 VAL C C 174.95 0.1 1 872 88 88 VAL CA C 61.72 0.5 1 873 88 88 VAL CB C 31.93 0.5 1 874 88 88 VAL CG1 C 21.51 0.5 1 875 88 88 VAL CG2 C 24.57 0.5 1 876 88 88 VAL N N 119.0 0.25 1 877 89 89 LYS H H 9.02 0.03 1 878 89 89 LYS HA H 4.12 0.03 1 879 89 89 LYS HB2 H 1.73 0.03 2 880 89 89 LYS HG2 H 1.34 0.03 2 881 89 89 LYS HD2 H 1.58 0.03 2 882 89 89 LYS HE2 H 2.91 0.03 2 883 89 89 LYS C C 177.74 0.1 1 884 89 89 LYS CA C 57.84 0.5 1 885 89 89 LYS CB C 32.23 0.5 1 886 89 89 LYS CG C 24.77 0.5 1 887 89 89 LYS CD C 28.63 0.5 1 888 89 89 LYS CE C 41.88 0.5 1 889 89 89 LYS N N 128.06 0.25 1 890 90 90 SER H H 7.36 0.03 1 891 90 90 SER HA H 4.38 0.03 1 892 90 90 SER HB2 H 3.72 0.03 1 893 90 90 SER HB3 H 3.85 0.03 1 894 90 90 SER C C 171.84 0.1 1 895 90 90 SER CA C 58.10 0.5 1 896 90 90 SER CB C 64.41 0.5 1 897 90 90 SER N N 108.12 0.25 1 898 91 91 VAL H H 8.44 0.03 1 899 91 91 VAL HA H 4.20 0.03 1 900 91 91 VAL HB H 1.80 0.03 1 901 91 91 VAL HG1 H 0.67 0.03 2 902 91 91 VAL C C 175.37 0.1 1 903 91 91 VAL CA C 62.37 0.5 1 904 91 91 VAL CB C 34.58 0.5 1 905 91 91 VAL CG1 C 22.08 0.5 2 906 91 91 VAL CG2 C 23.42 0.5 2 907 91 91 VAL N N 121.34 0.25 1 908 92 92 GLY H H 8.46 0.03 1 909 92 92 GLY HA2 H 3.95 0.03 2 910 92 92 GLY HA3 H 4.18 0.03 2 911 92 92 GLY C C 172.44 0.1 1 912 92 92 GLY CA C 44.79 0.5 1 913 92 92 GLY N N 114.06 0.25 1 914 93 93 THR H H 8.24 0.03 1 915 93 93 THR HA H 4.40 0.03 1 916 93 93 THR HB H 4.07 0.03 1 917 93 93 THR HG2 H 1.38 0.03 1 918 93 93 THR C C 180.58 0.1 1 919 93 93 THR CA C 61.19 0.5 1 920 93 93 THR CB C 70.02 0.5 1 921 93 93 THR CG2 C 21.58 0.5 1 922 93 93 THR N N 115.52 0.25 1 923 94 94 PRO HA H 4.89 0.03 1 924 94 94 PRO HB2 H 2.17 0.03 1 925 94 94 PRO HB3 H 1.94 0.03 1 926 94 94 PRO HG2 H 1.10 0.03 2 927 94 94 PRO HD2 H 3.82 0.03 2 928 94 94 PRO HD3 H 4.11 0.03 2 929 94 94 PRO C C 176.34 0.1 1 930 94 94 PRO CA C 62.68 0.5 1 931 94 94 PRO CB C 32.46 0.5 1 932 94 94 PRO CG C 28.34 0.5 1 933 94 94 PRO CD C 51.32 0.5 1 934 95 95 MET H H 9.59 0.03 1 935 95 95 MET HA H 4.85 0.03 1 936 95 95 MET HB2 H 2.17 0.03 2 937 95 95 MET HG2 H 2.75 0.03 2 938 95 95 MET C C 175.41 0.1 1 939 95 95 MET CA C 53.50 0.5 1 940 95 95 MET CB C 35.85 0.5 1 941 95 95 MET CG C 31.24 0.5 1 942 95 95 MET N N 121.39 0.25 1 943 96 96 LYS H H 8.69 0.03 1 944 96 96 LYS HA H 4.53 0.03 1 945 96 96 LYS HB2 H 1.75 0.03 2 946 96 96 LYS HG2 H 1.38 0.03 2 947 96 96 LYS HD2 H 1.60 0.03 2 948 96 96 LYS HE2 H 2.93 0.03 2 949 96 96 LYS C C 177.48 0.1 1 950 96 96 LYS CA C 56.94 0.5 1 951 96 96 LYS CB C 32.36 0.5 1 952 96 96 LYS CG C 24.80 0.5 1 953 96 96 LYS CD C 29.10 0.5 1 954 96 96 LYS CE C 41.97 0.5 1 955 96 96 LYS N N 124.57 0.25 1 956 97 97 GLY H H 8.83 0.03 1 957 97 97 GLY HA2 H 4.45 0.03 2 958 97 97 GLY HA3 H 3.71 0.03 2 959 97 97 GLY C C 173.93 0.1 1 960 97 97 GLY CA C 44.90 0.5 1 961 97 97 GLY N N 113.59 0.25 1 962 98 98 SER H H 8.70 0.03 1 963 98 98 SER HA H 4.25 0.03 1 964 98 98 SER HB2 H 3.63 0.03 1 965 98 98 SER HB3 H 3.73 0.03 1 966 98 98 SER C C 176.21 0.1 1 967 98 98 SER CA C 60.26 0.5 1 968 98 98 SER CB C 62.84 0.5 1 969 98 98 SER N N 122.45 0.25 1 970 99 99 GLY HA2 H 3.97 0.03 2 971 99 99 GLY C C 174.90 0.1 1 972 99 99 GLY CA C 45.98 0.5 1 973 100 100 GLY H H 8.45 0.03 1 974 100 100 GLY HA2 H 4.16 0.03 2 975 100 100 GLY HA3 H 3.82 0.03 2 976 100 100 GLY C C 173.86 0.1 1 977 100 100 GLY CA C 45.53 0.5 1 978 100 100 GLY N N 107.44 0.25 1 979 101 101 LEU H H 7.21 0.03 1 980 101 101 LEU HA H 4.27 0.03 1 981 101 101 LEU HB2 H 1.61 0.03 1 982 101 101 LEU HB3 H 0.98 0.03 1 983 101 101 LEU HG H 1.63 0.03 1 984 101 101 LEU HD1 H 0.80 0.03 1 985 101 101 LEU HD2 H 0.72 0.03 1 986 101 101 LEU C C 175.93 0.1 1 987 101 101 LEU CA C 53.90 0.5 1 988 101 101 LEU CB C 42.70 0.5 1 989 101 101 LEU CG C 26.89 0.5 1 990 101 101 LEU CD1 C 25.83 0.5 1 991 101 101 LEU CD2 C 22.33 0.5 1 992 101 101 LEU N N 120.44 0.25 1 993 102 102 SER H H 7.98 0.03 1 994 102 102 SER HA H 4.86 0.03 1 995 102 102 SER HB2 H 3.43 0.03 2 996 102 102 SER C C 172.65 0.1 1 997 102 102 SER CA C 58.38 0.5 1 998 102 102 SER CB C 63.83 0.5 1 999 102 102 SER N N 115.61 0.25 1 1000 103 103 TRP H H 9.08 0.03 1 1001 103 103 TRP HA H 5.24 0.03 1 1002 103 103 TRP HB2 H 2.99 0.03 1 1003 103 103 TRP HB3 H 3.34 0.03 1 1004 103 103 TRP HD1 H 7.06 0.03 1 1005 103 103 TRP HE1 H 10.49 0.03 1 1006 103 103 TRP HE3 H 7.25 0.03 1 1007 103 103 TRP HZ2 H 7.26 0.03 1 1008 103 103 TRP HZ3 H 6.99 0.03 1 1009 103 103 TRP HH2 H 7.49 0.03 1 1010 103 103 TRP C C 174.48 0.1 1 1011 103 103 TRP CA C 55.60 0.5 1 1012 103 103 TRP CB C 32.70 0.5 1 1013 103 103 TRP N N 124.52 0.25 1 1014 103 103 TRP NE1 N 131.10 0.25 1 1015 104 104 ALA H H 9.54 0.03 1 1016 104 104 ALA HA H 4.93 0.03 1 1017 104 104 ALA HB H 1.11 0.03 1 1018 104 104 ALA C C 175.36 0.1 1 1019 104 104 ALA CA C 50.22 0.1 1 1020 104 104 ALA CB C 23.41 0.1 1 1021 104 104 ALA N N 124.21 0.25 1 1022 105 105 GLN H H 8.65 0.03 1 1023 105 105 GLN HA H 3.52 0.03 1 1024 105 105 GLN HB2 H 0.56 0.03 1 1025 105 105 GLN HB3 H 1.37 0.03 1 1026 105 105 GLN HG2 H 0.67 0.03 1 1027 105 105 GLN HG3 H 0.99 0.03 1 1028 105 105 GLN HE21 H 6.86 0.03 1 1029 105 105 GLN HE22 H 6.75 0.03 1 1030 105 105 GLN C C 175.06 0.1 1 1031 105 105 GLN CA C 55.99 0.5 1 1032 105 105 GLN CB C 28.44 0.5 1 1033 105 105 GLN CG C 34.04 0.5 1 1034 105 105 GLN CD C 179.57 0.1 1 1035 105 105 GLN N N 121.64 0.25 1 1036 105 105 GLN NE2 N 111.20 0.25 1 1037 106 106 VAL H H 9.64 0.03 1 1038 106 106 VAL HA H 4.17 0.03 1 1039 106 106 VAL HB H 2.03 0.03 1 1040 106 106 VAL HG1 H -0.02 0.03 1 1041 106 106 VAL HG2 H 0.94 0.03 1 1042 106 106 VAL C C 173.43 0.1 1 1043 106 106 VAL CA C 61.40 0.5 1 1044 106 106 VAL CB C 32.65 0.5 1 1045 106 106 VAL CG1 C 21.96 0.5 1 1046 106 106 VAL CG2 C 21.26 0.5 1 1047 106 106 VAL N N 134.44 0.25 1 1048 107 107 ASN H H 8.37 0.03 1 1049 107 107 ASN HA H 5.00 0.03 1 1050 107 107 ASN HB2 H 2.48 0.03 2 1051 107 107 ASN HB3 H 2.70 0.03 2 1052 107 107 ASN HD21 H 7.06 0.03 1 1053 107 107 ASN HD22 H 6.69 0.03 1 1054 107 107 ASN C C 173.74 0.1 1 1055 107 107 ASN CA C 52.67 0.5 1 1056 107 107 ASN CB C 40.07 0.5 1 1057 107 107 ASN CG C 176.50 0.1 1 1058 107 107 ASN N N 124.88 0.25 1 1059 107 107 ASN ND2 N 108.30 0.25 1 1060 108 108 PHE H H 8.96 0.03 1 1061 108 108 PHE HA H 5.64 0.03 1 1062 108 108 PHE HB2 H 2.96 0.03 2 1063 108 108 PHE HB3 H 3.67 0.03 2 1064 108 108 PHE HD2 H 7.45 0.03 3 1065 108 108 PHE HE2 H 7.20 0.03 3 1066 108 108 PHE C C 178.77 0.1 1 1067 108 108 PHE CA C 56.39 0.5 1 1068 108 108 PHE CB C 42.97 0.5 1 1069 108 108 PHE N N 125.80 0.25 1 1070 109 109 THR H H 9.24 0.03 1 1071 109 109 THR HA H 3.79 0.03 1 1072 109 109 THR HB H 4.14 0.03 1 1073 109 109 THR HG2 H 1.23 0.03 1 1074 109 109 THR C C 175.70 0.1 1 1075 109 109 THR CA C 67.82 0.5 1 1076 109 109 THR CB C 68.94 0.5 1 1077 109 109 THR CG2 C 17.20 0.5 1 1078 109 109 THR N N 117.36 0.25 1 1079 110 110 THR H H 9.38 0.03 1 1080 110 110 THR HA H 4.34 0.03 1 1081 110 110 THR HB H 4.16 0.03 1 1082 110 110 THR HG2 H 1.18 0.03 1 1083 110 110 THR C C 177.84 0.1 1 1084 110 110 THR CA C 65.77 0.5 1 1085 110 110 THR CB C 67.45 0.5 1 1086 110 110 THR CG2 C 21.98 0.5 1 1087 110 110 THR N N 118.05 0.25 1 1088 111 111 GLY H H 9.04 0.03 1 1089 111 111 GLY HA2 H 4.14 0.03 2 1090 111 111 GLY HA3 H 3.79 0.03 2 1091 111 111 GLY C C 173.94 0.1 1 1092 111 111 GLY CA C 45.89 0.5 1 1093 111 111 GLY N N 108.83 0.25 1 1094 112 112 GLY H H 7.64 0.03 1 1095 112 112 GLY HA2 H 4.04 0.03 2 1096 112 112 GLY HA3 H 3.83 0.03 2 1097 112 112 GLY C C 174.32 0.1 1 1098 112 112 GLY CA C 45.39 0.1 1 1099 112 112 GLY N N 108.12 0.25 1 1100 113 113 ASN H H 8.43 0.03 1 1101 113 113 ASN HA H 5.29 0.03 1 1102 113 113 ASN HB2 H 2.68 0.03 1 1103 113 113 ASN HB3 H 2.13 0.03 1 1104 113 113 ASN HD21 H 7.41 0.03 1 1105 113 113 ASN HD22 H 6.65 0.03 1 1106 113 113 ASN C C 175.37 0.1 1 1107 113 113 ASN CA C 53.40 0.5 1 1108 113 113 ASN CB C 39.29 0.5 1 1109 113 113 ASN CG C 176.10 0.5 1 1110 113 113 ASN N N 121.33 0.25 1 1111 113 113 ASN ND2 N 112.10 0.25 1 1112 114 114 VAL H H 9.31 0.03 1 1113 114 114 VAL HA H 4.35 0.03 1 1114 114 114 VAL HB H 2.16 0.03 1 1115 114 114 VAL HG1 H 0.97 0.03 2 1116 114 114 VAL HG2 H 1.02 0.03 2 1117 114 114 VAL C C 175.30 0.1 1 1118 114 114 VAL CA C 61.61 0.5 1 1119 114 114 VAL CB C 37.57 0.5 1 1120 114 114 VAL CG1 C 21.48 0.5 2 1121 114 114 VAL CG2 C 26.50 0.5 2 1122 114 114 VAL N N 126.64 0.25 1 1123 115 115 TRP H H 8.96 0.03 1 1124 115 115 TRP HA H 5.28 0.03 1 1125 115 115 TRP HB2 H 2.92 0.03 2 1126 115 115 TRP HD1 H 7.17 0.03 1 1127 115 115 TRP HE1 H 10.05 0.03 1 1128 115 115 TRP HE3 H 7.41 0.03 1 1129 115 115 TRP HZ2 H 7.36 0.03 1 1130 115 115 TRP C C 176.02 0.1 1 1131 115 115 TRP CA C 57.27 0.5 1 1132 115 115 TRP CB C 30.37 0.5 1 1133 115 115 TRP N N 127.62 0.25 1 1134 115 115 TRP NE1 N 129.23 0.25 1 1135 116 116 LEU H H 8.99 0.03 1 1136 116 116 LEU HA H 5.42 0.03 1 1137 116 116 LEU HB2 H 1.70 0.03 1 1138 116 116 LEU HB3 H 1.52 0.03 1 1139 116 116 LEU HG H 1.58 0.03 1 1140 116 116 LEU HD1 H 1.15 0.03 2 1141 116 116 LEU HD2 H 0.76 0.03 2 1142 116 116 LEU C C 176.02 0.1 1 1143 116 116 LEU CA C 53.43 0.5 1 1144 116 116 LEU CB C 47.79 0.5 1 1145 116 116 LEU CG C 27.04 0.5 1 1146 116 116 LEU CD1 C 23.70 0.5 2 1147 116 116 LEU N N 120.19 0.25 1 1148 117 117 ASN H H 9.48 0.03 1 1149 117 117 ASN HA H 4.78 0.03 1 1150 117 117 ASN HB2 H 1.13 0.03 1 1151 117 117 ASN HB3 H 2.50 0.03 1 1152 117 117 ASN HD21 H 7.52 0.03 1 1153 117 117 ASN HD22 H 6.29 0.03 1 1154 117 117 ASN C C 172.11 0.1 1 1155 117 117 ASN CA C 52.03 0.5 1 1156 117 117 ASN CB C 37.67 0.5 1 1157 117 117 ASN CG C 175.03 0.1 1 1158 117 117 ASN N N 122.69 0.25 1 1159 117 117 ASN ND2 N 109.00 0.25 1 1160 118 118 THR H H 7.69 0.03 1 1161 118 118 THR HA H 4.62 0.03 1 1162 118 118 THR HB H 3.94 0.03 1 1163 118 118 THR HG2 H 0.83 0.03 1 1164 118 118 THR C C 171.21 0.1 1 1165 118 118 THR CA C 60.30 0.5 1 1166 118 118 THR CB C 68.99 0.5 1 1167 118 118 THR CG2 C 18.70 0.5 1 1168 118 118 THR N N 118.76 0.25 1 1169 119 119 THR H H 7.17 0.03 1 1170 119 119 THR HA H 4.52 0.03 1 1171 119 119 THR HB H 4.09 0.03 1 1172 119 119 THR HG2 H 1.18 0.03 1 1173 119 119 THR C C 175.30 0.1 1 1174 119 119 THR CA C 61.62 0.5 1 1175 119 119 THR CB C 70.03 0.5 1 1176 119 119 THR N N 107.87 0.25 1 1177 120 120 SER H H 7.78 0.03 1 1178 120 120 SER HA H 4.50 0.03 1 1179 120 120 SER HB2 H 3.83 0.03 2 1180 120 120 SER HB3 H 4.22 0.03 2 1181 120 120 SER C C 173.07 0.1 1 1182 120 120 SER CA C 57.94 0.5 1 1183 120 120 SER CB C 64.76 0.5 1 1184 120 120 SER N N 113.35 0.25 1 1185 121 121 LYS H H 9.27 0.03 1 1186 121 121 LYS HA H 3.81 0.03 1 1187 121 121 LYS HB2 H 1.93 0.03 2 1188 121 121 LYS HG2 H 1.41 0.03 4 1189 121 121 LYS HD2 H 1.81 0.03 4 1190 121 121 LYS HD3 H 1.68 0.03 4 1191 121 121 LYS HE2 H 2.91 0.03 2 1192 121 121 LYS C C 176.94 0.1 1 1193 121 121 LYS CA C 60.99 0.5 1 1194 121 121 LYS CB C 32.33 0.5 1 1195 121 121 LYS CG C 26.00 0.5 1 1196 121 121 LYS CD C 29.96 0.5 1 1197 121 121 LYS CE C 42.25 0.5 1 1198 121 121 LYS N N 122.31 0.25 1 1199 122 122 ASP H H 8.49 0.03 1 1200 122 122 ASP HA H 4.65 0.03 1 1201 122 122 ASP HB2 H 2.62 0.03 2 1202 122 122 ASP C C 179.24 0.1 1 1203 122 122 ASP CA C 57.30 0.5 1 1204 122 122 ASP CB C 40.44 0.5 1 1205 122 122 ASP N N 117.93 0.25 1 1206 123 123 ASN H H 8.30 0.03 1 1207 123 123 ASN HA H 4.50 0.03 1 1208 123 123 ASN HB2 H 2.90 0.03 1 1209 123 123 ASN HB3 H 2.60 0.03 1 1210 123 123 ASN HD21 H 7.82 0.03 1 1211 123 123 ASN HD22 H 7.10 0.03 1 1212 123 123 ASN C C 175.71 0.1 1 1213 123 123 ASN CA C 57.81 0.5 1 1214 123 123 ASN CB C 40.88 0.5 1 1215 123 123 ASN CG C 177.21 0.1 1 1216 123 123 ASN N N 121.46 0.25 1 1217 123 123 ASN ND2 N 111.10 0.25 1 1218 124 124 LEU H H 8.08 0.03 1 1219 124 124 LEU HA H 3.99 0.03 1 1220 124 124 LEU HB2 H 1.98 0.03 2 1221 124 124 LEU HG H 0.84 0.03 1 1222 124 124 LEU HD1 H 0.92 0.03 1 1223 124 124 LEU HD2 H 1.49 0.03 1 1224 124 124 LEU C C 178.06 0.1 1 1225 124 124 LEU CA C 58.29 0.5 1 1226 124 124 LEU CB C 42.38 0.5 1 1227 124 124 LEU CG C 28.26 0.5 1 1228 124 124 LEU CD1 C 27.00 0.5 1 1229 124 124 LEU CD2 C 24.89 0.5 1 1230 124 124 LEU N N 122.16 0.25 1 1231 125 125 LEU H H 8.28 0.03 1 1232 125 125 LEU HA H 4.00 0.03 1 1233 125 125 LEU HB2 H 1.22 0.03 1 1234 125 125 LEU HB3 H 0.43 0.03 1 1235 125 125 LEU HG H 1.71 0.03 1 1236 125 125 LEU HD1 H 0.75 0.03 2 1237 125 125 LEU C C 178.38 0.03 1 1238 125 125 LEU CA C 57.41 0.5 1 1239 125 125 LEU CB C 42.15 0.5 1 1240 125 125 LEU CG C 26.57 0.5 1 1241 125 125 LEU CD1 C 23.97 0.5 2 1242 125 125 LEU CD2 C 23.15 0.5 2 1243 125 125 LEU N N 113.30 0.25 1 1244 126 126 TYR H H 7.80 0.03 1 1245 126 126 TYR HA H 4.88 0.03 1 1246 126 126 TYR HB2 H 2.89 0.03 2 1247 126 126 TYR HB3 H 3.40 0.03 2 1248 126 126 TYR HD2 H 7.25 0.03 3 1249 126 126 TYR HE2 H 6.77 0.03 3 1250 126 126 TYR C C 176.94 0.1 1 1251 126 126 TYR CA C 57.91 0.5 1 1252 126 126 TYR CB C 40.42 0.5 1 1253 126 126 TYR N N 112.13 0.25 1 1254 127 127 GLY H H 8.23 0.03 1 1255 127 127 GLY HA2 H 4.06 0.03 2 1256 127 127 GLY C C 173.23 0.1 1 1257 127 127 GLY CA C 46.11 0.5 1 1258 127 127 GLY N N 110.04 0.25 1 1259 128 128 LYS H H 7.09 0.03 1 1260 128 128 LYS HA H 4.12 0.03 1 1261 128 128 LYS HB2 H 1.50 0.03 1 1262 128 128 LYS HB3 H 1.82 0.03 1 1263 128 128 LYS HG2 H 1.34 0.03 2 1264 128 128 LYS HG3 H 1.12 0.03 4 1265 128 128 LYS HD2 H 1.58 0.03 2 1266 128 128 LYS HE2 H 2.89 0.03 2 1267 128 128 LYS C C 180.59 0.1 1 1268 128 128 LYS CA C 57.64 0.5 1 1269 128 128 LYS CB C 34.07 0.5 1 1270 128 128 LYS CG C 25.00 0.5 1 1271 128 128 LYS CD C 28.87 0.5 1 1272 128 128 LYS CE C 42.15 0.5 1 1273 128 128 LYS N N 124.77 0.25 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 47 '52,58,61' '48,53,62' '49,55,59' '50,56,60,63' '51,57' 54 '98,98,98' 131 '194,195' '476,477' '1188,1189,1190' 1264 stop_ save_