data_18015 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments for the homeodomain of Pitx2 in complex with a TAATCC DNA binding site ; _BMRB_accession_number 18015 _BMRB_flat_file_name bmr18015.str _Entry_type original _Submission_date 2011-10-21 _Accession_date 2011-10-21 _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 Baird-Titus Jamie M. . 2 Doerdelmann Thomas . . 3 Chaney Beth A. . 4 Clark-Baldwin Kimber . . 5 Dave Vrushank . . 6 Ma Jun . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 457 "13C chemical shifts" 225 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-11-28 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the K50 class homeodomain PITX2 bound to DNA and implications for mutations that cause Rieger syndrome' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chaney Beth A. . 2 Clark-Baldwin Kimber . . 3 Dave Vrushank . . 4 Ma Jun . . 5 Rance Mark . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 44 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7497 _Page_last 7511 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PITX2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PITX2 $PITX2 DNA_1 $DNA_1 DNA_2 $DNA_2 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_PITX2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PITX2 _Molecular_mass 8486.608 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; GSQRRQRTHFTSQQLQELEA TFQRNRYPDMSTREEIAVWT NLTEARVRVWFKNRRAKWRK REEFIVTD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 1 GLN 4 2 ARG 5 3 ARG 6 4 GLN 7 5 ARG 8 6 THR 9 7 HIS 10 8 PHE 11 9 THR 12 10 SER 13 11 GLN 14 12 GLN 15 13 LEU 16 14 GLN 17 15 GLU 18 16 LEU 19 17 GLU 20 18 ALA 21 19 THR 22 20 PHE 23 21 GLN 24 22 ARG 25 23 ASN 26 24 ARG 27 25 TYR 28 26 PRO 29 27 ASP 30 28 MET 31 29 SER 32 30 THR 33 31 ARG 34 32 GLU 35 33 GLU 36 34 ILE 37 35 ALA 38 36 VAL 39 37 TRP 40 38 THR 41 39 ASN 42 40 LEU 43 41 THR 44 42 GLU 45 43 ALA 46 44 ARG 47 45 VAL 48 46 ARG 49 47 VAL 50 48 TRP 51 49 PHE 52 50 LYS 53 51 ASN 54 52 ARG 55 53 ARG 56 54 ALA 57 55 LYS 58 56 TRP 59 57 ARG 60 58 LYS 61 59 ARG 62 60 GLU 63 61 GLU 64 62 PHE 65 63 ILE 66 64 VAL 67 65 THR 68 66 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17145 Pitx2_homeodomain_R24H 100.00 68 98.53 98.53 2.57e-39 BMRB 17147 Pitx2_homeodomain 100.00 68 100.00 100.00 5.20e-40 BMRB 17452 Pitx2_HD 100.00 68 100.00 100.00 5.20e-40 PDB 2L7F "Solution Structure Of The Pitx2 Homeodomain" 100.00 68 100.00 100.00 5.20e-40 PDB 2L7M "Solution Structure Of The Pitx2 Homeodomain R24h Mutant" 100.00 68 98.53 98.53 2.57e-39 PDB 2LKX "Nmr Structure Of The Homeodomain Of Pitx2 In Complex With A Taatcc Dna Binding Site" 100.00 68 100.00 100.00 5.20e-40 DBJ BAA75247 "Brx1a homeoprotein [Mus musculus]" 88.24 324 100.00 100.00 1.15e-32 DBJ BAA75248 "Brx1b homeoprotein [Mus musculus]" 88.24 317 100.00 100.00 2.37e-31 DBJ BAB69053 "pitx2 [Paralichthys olivaceus]" 88.24 312 100.00 100.00 9.99e-34 DBJ BAD12775 "Pitx homologue [Lethenteron camtschaticum]" 88.24 199 100.00 100.00 1.83e-34 DBJ BAF84280 "unnamed protein product [Homo sapiens]" 88.24 271 98.33 98.33 2.63e-33 EMBL CAA06696 "XPtx2a [Xenopus laevis]" 88.24 326 100.00 100.00 1.48e-31 EMBL CAA06697 "XPtx2b [Xenopus laevis]" 88.24 316 100.00 100.00 3.96e-31 EMBL CAA09455 "Ptx3 protein [Rattus norvegicus]" 88.24 302 100.00 100.00 4.63e-37 EMBL CAB52283 "homeodomain protein Ptx2A [Rattus norvegicus]" 88.24 324 100.00 100.00 1.28e-32 EMBL CAB52284 "homeodomain protein Ptx2B [Rattus norvegicus]" 88.24 271 100.00 100.00 1.31e-31 GB AAB38505 "orthodenticle-like homeobox 2 [Mus musculus]" 88.24 271 100.00 100.00 1.31e-31 GB AAB38864 "solurshin, partial [Mus musculus]" 88.24 255 100.00 100.00 1.19e-31 GB AAB87380 "homeobox protein Pitx3 [Mus musculus]" 88.24 302 100.00 100.00 3.63e-37 GB AAC16257 "solurshin [Homo sapiens]" 88.24 271 98.33 100.00 6.57e-31 GB AAC24502 "homeodomain protein [Homo sapiens]" 88.24 302 100.00 100.00 1.19e-36 REF NP_000316 "pituitary homeobox 2 isoform c [Homo sapiens]" 88.24 324 100.00 100.00 1.64e-32 REF NP_001007500 "pituitary homeobox 1 [Xenopus (Silurana) tropicalis]" 88.24 305 98.33 98.33 3.17e-30 REF NP_001017227 "pituitary homeobox 2 [Xenopus (Silurana) tropicalis]" 88.24 345 100.00 100.00 1.37e-30 REF NP_001035436 "pituitary homeobox 1 [Danio rerio]" 88.24 285 100.00 100.00 5.70e-34 REF NP_001035967 "pituitary homeobox 2 isoform c [Mus musculus]" 88.24 324 100.00 100.00 9.06e-33 SP O35160 "RecName: Full=Pituitary homeobox 3; AltName: Full=Homeobox protein PITX3; AltName: Full=Paired-like homeodomain transcription f" 88.24 302 100.00 100.00 3.63e-37 SP O75364 "RecName: Full=Pituitary homeobox 3; AltName: Full=Homeobox protein PITX3; AltName: Full=Paired-like homeodomain transcription f" 88.24 302 100.00 100.00 1.19e-36 SP O93385 "RecName: Full=Pituitary homeobox 2; AltName: Full=Homeobox protein PITX2; Short=cPITX2; AltName: Full=Paired-like homeodomain t" 88.24 333 100.00 100.00 2.54e-32 SP P81062 "RecName: Full=Pituitary homeobox 3; AltName: Full=Homeobox protein PITX3; AltName: Full=Paired-like homeodomain transcription f" 88.24 302 100.00 100.00 4.63e-37 SP P97474 "RecName: Full=Pituitary homeobox 2; AltName: Full=ALL1-responsive protein ARP1; AltName: Full=BRX1 homeoprotein; AltName: Full=" 88.24 317 100.00 100.00 1.90e-31 TPG DAA14908 "TPA: paired-like homeodomain 3-like [Bos taurus]" 88.24 302 100.00 100.00 5.15e-37 TPG DAA28868 "TPA: paired-like homeodomain 2 [Bos taurus]" 88.24 325 100.00 100.00 1.44e-32 stop_ save_ save_DNA_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_1 _Molecular_mass 3229.152 _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence CTCTAATCCCC loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DC 2 2 DT 3 3 DC 4 4 DT 5 5 DA 6 6 DA 7 7 DT 8 8 DC 9 9 DC 10 10 DC 11 11 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_2 _Molecular_mass 3478.311 _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence GGGGATTAGAG loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DG 2 2 DG 3 3 DG 4 4 DG 5 5 DA 6 6 DT 7 7 DT 8 8 DA 9 9 DG 10 10 DA 11 11 DG 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 $PITX2 Human 9606 Eukaryota Metazoa Homo sapiens $DNA_1 Human 9606 Eukaryota Metazoa Homo sapiens $DNA_2 Human 9606 Eukaryota Metazoa Homo sapiens 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 $PITX2 'recombinant technology' . . . . pGEX-1lambdat-PITX2HD $DNA_1 'chemical synthesis' . . . . . $DNA_2 'chemical synthesis' . . . . . 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 $PITX2 1 mM '[U-99% 13C; U-99% 15N]' $DNA_1 1 mM 'natural abundance' $DNA_2 1 mM 'natural abundance' H2O 90 % '[U-99% 13C; U-99% 15N]' D2O 10 % '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PITX2 1 mM '[U-99% 15N]' $DNA_1 1 mM 'natural abundance' $DNA_2 1 mM 'natural abundance' H2O 90 % '[U-99% 13C; U-99% 15N]' D2O 10 % '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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 temperature 295 0.1 K pH 7.0 0.05 pH pressure 1 . atm 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PITX2 _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 2 SER H H 8.531 0.020 1 2 -1 2 SER HB2 H 3.912 0.020 2 3 -1 2 SER HB3 H 3.912 0.020 2 4 -1 2 SER CB C 63.898 0.400 1 5 1 3 GLN H H 8.579 0.020 1 6 1 3 GLN HA H 4.440 0.020 1 7 1 3 GLN HB2 H 2.122 0.020 2 8 1 3 GLN HB3 H 2.014 0.020 2 9 1 3 GLN HG2 H 2.389 0.020 2 10 1 3 GLN HG3 H 2.389 0.020 2 11 1 3 GLN HE21 H 6.876 0.020 2 12 1 3 GLN HE22 H 7.643 0.020 2 13 1 3 GLN CA C 55.678 0.400 1 14 1 3 GLN CB C 29.688 0.400 1 15 1 3 GLN CG C 33.921 0.400 1 16 1 3 GLN N N 122.384 0.400 1 17 1 3 GLN NE2 N 112.778 0.400 1 18 2 4 ARG H H 8.472 0.020 1 19 2 4 ARG HA H 4.475 0.020 1 20 2 4 ARG HB2 H 1.805 0.020 2 21 2 4 ARG HB3 H 1.878 0.020 2 22 2 4 ARG HG2 H 1.749 0.020 2 23 2 4 ARG HG3 H 1.749 0.020 2 24 2 4 ARG HD2 H 3.299 0.020 2 25 2 4 ARG HD3 H 3.299 0.020 2 26 2 4 ARG HE H 7.475 0.020 1 27 2 4 ARG CA C 55.904 0.400 1 28 2 4 ARG CG C 27.285 0.400 1 29 2 4 ARG CD C 43.704 0.400 1 30 2 4 ARG N N 123.855 0.400 1 31 2 4 ARG NE N 84.774 0.400 1 32 3 5 ARG H H 9.078 0.020 1 33 3 5 ARG HA H 4.284 0.020 1 34 3 5 ARG HB2 H 1.888 0.020 2 35 3 5 ARG HB3 H 1.769 0.020 2 36 3 5 ARG HG2 H 1.803 0.020 2 37 3 5 ARG HG3 H 1.803 0.020 2 38 3 5 ARG HD2 H 3.290 0.020 2 39 3 5 ARG HD3 H 3.290 0.020 2 40 3 5 ARG HE H 7.696 0.020 1 41 3 5 ARG CA C 56.385 0.400 1 42 3 5 ARG CG C 27.006 0.400 1 43 3 5 ARG N N 125.147 0.400 1 44 3 5 ARG NE N 84.042 0.400 1 45 4 6 GLN H H 8.475 0.020 1 46 4 6 GLN HA H 4.301 0.020 1 47 4 6 GLN HB2 H 1.998 0.020 2 48 4 6 GLN HB3 H 1.998 0.020 2 49 4 6 GLN HG2 H 2.375 0.020 2 50 4 6 GLN HG3 H 2.375 0.020 2 51 4 6 GLN HE21 H 6.913 0.020 2 52 4 6 GLN HE22 H 7.646 0.020 2 53 4 6 GLN CA C 55.571 0.400 1 54 4 6 GLN CB C 29.550 0.400 1 55 4 6 GLN CG C 34.041 0.400 1 56 4 6 GLN N N 122.134 0.400 1 57 4 6 GLN NE2 N 112.893 0.400 1 58 5 7 ARG H H 8.631 0.020 1 59 5 7 ARG HA H 4.285 0.020 1 60 5 7 ARG HB2 H 1.695 0.020 2 61 5 7 ARG HB3 H 1.597 0.020 2 62 5 7 ARG HG2 H 1.358 0.020 2 63 5 7 ARG HG3 H 1.665 0.020 2 64 5 7 ARG HD2 H 2.877 0.020 2 65 5 7 ARG HD3 H 3.038 0.020 2 66 5 7 ARG HE H 7.505 0.020 1 67 5 7 ARG N N 124.132 0.400 1 68 5 7 ARG NE N 86.485 0.400 1 69 6 8 THR H H 8.036 0.020 1 70 6 8 THR HA H 3.831 0.020 1 71 6 8 THR HB H 3.509 0.020 1 72 6 8 THR HG2 H 0.463 0.020 1 73 6 8 THR CA C 64.978 0.400 1 74 6 8 THR CB C 69.109 0.400 1 75 6 8 THR CG2 C 20.635 0.400 1 76 6 8 THR N N 125.523 0.400 1 77 7 9 HIS H H 8.690 0.020 1 78 7 9 HIS HA H 4.761 0.020 1 79 7 9 HIS HB2 H 3.181 0.020 2 80 7 9 HIS HB3 H 3.106 0.020 2 81 7 9 HIS HD1 H 8.744 0.020 1 82 7 9 HIS HD2 H 7.206 0.020 1 83 7 9 HIS HE1 H 8.540 0.020 1 84 7 9 HIS CB C 28.769 0.400 1 85 7 9 HIS CD2 C 119.649 0.400 1 86 7 9 HIS CE1 C 136.406 0.400 1 87 7 9 HIS N N 125.571 0.400 1 88 8 10 PHE H H 8.703 0.020 1 89 8 10 PHE HA H 4.834 0.020 1 90 8 10 PHE HB2 H 2.779 0.020 2 91 8 10 PHE HB3 H 3.140 0.020 2 92 8 10 PHE HD1 H 7.362 0.020 3 93 8 10 PHE HD2 H 7.362 0.020 3 94 8 10 PHE HE1 H 7.524 0.020 3 95 8 10 PHE HE2 H 7.524 0.020 3 96 8 10 PHE HZ H 7.758 0.020 1 97 8 10 PHE CB C 40.533 0.400 1 98 8 10 PHE CD1 C 131.415 0.400 3 99 8 10 PHE CE1 C 131.458 0.400 3 100 8 10 PHE CZ C 129.322 0.400 1 101 8 10 PHE N N 126.330 0.400 1 102 9 11 THR H H 9.165 0.020 1 103 9 11 THR HA H 4.542 0.020 1 104 9 11 THR HG1 H 5.830 0.020 1 105 9 11 THR HG2 H 1.400 0.020 1 106 9 11 THR CA C 60.379 0.400 1 107 9 11 THR CG2 C 21.797 0.400 1 108 9 11 THR N N 113.642 0.400 1 109 10 12 SER H H 9.188 0.020 1 110 10 12 SER HA H 4.187 0.020 1 111 10 12 SER HB2 H 3.978 0.020 2 112 10 12 SER HB3 H 3.978 0.020 2 113 10 12 SER CA C 61.887 0.400 1 114 10 12 SER CB C 62.286 0.400 1 115 10 12 SER N N 116.602 0.400 1 116 11 13 GLN H H 8.415 0.020 1 117 11 13 GLN HA H 4.053 0.020 1 118 11 13 GLN HB2 H 2.153 0.020 2 119 11 13 GLN HB3 H 1.990 0.020 2 120 11 13 GLN HG2 H 2.464 0.020 2 121 11 13 GLN HG3 H 2.464 0.020 2 122 11 13 GLN HE21 H 7.666 0.020 2 123 11 13 GLN HE22 H 6.795 0.020 2 124 11 13 GLN CA C 59.578 0.400 1 125 11 13 GLN CB C 27.914 0.400 1 126 11 13 GLN CG C 33.805 0.400 1 127 11 13 GLN N N 120.969 0.400 1 128 11 13 GLN NE2 N 111.979 0.400 1 129 12 14 GLN H H 7.799 0.020 1 130 12 14 GLN HA H 3.833 0.020 1 131 12 14 GLN HB2 H 2.679 0.020 2 132 12 14 GLN HB3 H 1.627 0.020 2 133 12 14 GLN HG2 H 2.674 0.020 2 134 12 14 GLN HG3 H 2.684 0.020 2 135 12 14 GLN HE21 H 6.724 0.020 2 136 12 14 GLN HE22 H 8.001 0.020 2 137 12 14 GLN CA C 59.436 0.400 1 138 12 14 GLN CB C 27.965 0.400 1 139 12 14 GLN CG C 34.911 0.400 1 140 12 14 GLN N N 119.255 0.400 1 141 12 14 GLN NE2 N 110.679 0.400 1 142 13 15 LEU H H 8.299 0.020 1 143 13 15 LEU HA H 3.616 0.020 1 144 13 15 LEU HB2 H 1.815 0.020 2 145 13 15 LEU HB3 H 1.541 0.020 2 146 13 15 LEU HG H 1.677 0.020 1 147 13 15 LEU HD1 H 0.955 0.020 2 148 13 15 LEU HD2 H 0.808 0.020 2 149 13 15 LEU CA C 57.893 0.400 1 150 13 15 LEU CB C 41.606 0.400 1 151 13 15 LEU CG C 26.943 0.400 1 152 13 15 LEU CD1 C 25.389 0.400 2 153 13 15 LEU CD2 C 23.269 0.400 2 154 13 15 LEU N N 117.041 0.400 1 155 14 16 GLN H H 8.160 0.020 1 156 14 16 GLN HA H 3.992 0.020 1 157 14 16 GLN HB2 H 2.204 0.020 2 158 14 16 GLN HB3 H 2.142 0.020 2 159 14 16 GLN HG2 H 2.503 0.020 2 160 14 16 GLN HG3 H 2.393 0.020 2 161 14 16 GLN HE21 H 6.836 0.020 2 162 14 16 GLN HE22 H 7.485 0.020 2 163 14 16 GLN CA C 59.157 0.400 1 164 14 16 GLN CB C 28.507 0.400 1 165 14 16 GLN CG C 34.099 0.400 1 166 14 16 GLN N N 118.025 0.400 1 167 14 16 GLN NE2 N 111.654 0.400 1 168 15 17 GLU H H 7.582 0.020 1 169 15 17 GLU HA H 4.181 0.020 1 170 15 17 GLU HB2 H 2.013 0.020 2 171 15 17 GLU HB3 H 1.852 0.020 2 172 15 17 GLU HG2 H 2.341 0.020 2 173 15 17 GLU HG3 H 2.244 0.020 2 174 15 17 GLU CA C 58.538 0.400 1 175 15 17 GLU CB C 29.450 0.400 1 176 15 17 GLU CG C 35.434 0.400 1 177 15 17 GLU N N 119.789 0.400 1 178 16 18 LEU H H 8.313 0.020 1 179 16 18 LEU HA H 3.513 0.020 1 180 16 18 LEU HB2 H 0.479 0.020 2 181 16 18 LEU HB3 H -1.204 0.020 2 182 16 18 LEU HG H 1.148 0.020 1 183 16 18 LEU HD1 H -0.801 0.020 2 184 16 18 LEU HD2 H 0.424 0.020 2 185 16 18 LEU CA C 58.570 0.400 1 186 16 18 LEU CB C 37.866 0.400 1 187 16 18 LEU CG C 26.168 0.400 1 188 16 18 LEU CD1 C 22.844 0.400 2 189 16 18 LEU CD2 C 22.439 0.400 2 190 16 18 LEU N N 123.483 0.400 1 191 17 19 GLU H H 8.257 0.020 1 192 17 19 GLU HA H 4.405 0.020 1 193 17 19 GLU HB2 H 1.970 0.020 2 194 17 19 GLU HB3 H 2.182 0.020 2 195 17 19 GLU HG2 H 2.359 0.020 2 196 17 19 GLU HG3 H 2.523 0.020 2 197 17 19 GLU CA C 58.930 0.400 1 198 17 19 GLU CG C 34.095 0.400 1 199 17 19 GLU N N 119.146 0.400 1 200 18 20 ALA H H 7.954 0.020 1 201 18 20 ALA HA H 4.180 0.020 1 202 18 20 ALA HB H 1.544 0.020 1 203 18 20 ALA CA C 55.184 0.400 1 204 18 20 ALA CB C 18.014 0.400 1 205 18 20 ALA N N 120.611 0.400 1 206 19 21 THR H H 7.940 0.020 1 207 19 21 THR HA H 4.103 0.020 1 208 19 21 THR HB H 4.579 0.020 1 209 19 21 THR HG1 H 5.355 0.020 1 210 19 21 THR HG2 H 1.496 0.020 1 211 19 21 THR CA C 66.956 0.400 1 212 19 21 THR CB C 68.338 0.400 1 213 19 21 THR CG2 C 21.820 0.400 1 214 19 21 THR N N 113.517 0.400 1 215 20 22 PHE H H 8.839 0.020 1 216 20 22 PHE HA H 4.373 0.020 1 217 20 22 PHE HB2 H 3.377 0.020 2 218 20 22 PHE HB3 H 3.237 0.020 2 219 20 22 PHE HD1 H 7.188 0.020 3 220 20 22 PHE HD2 H 7.188 0.020 3 221 20 22 PHE HE1 H 7.035 0.020 3 222 20 22 PHE HE2 H 7.035 0.020 3 223 20 22 PHE HZ H 6.527 0.020 1 224 20 22 PHE CA C 61.742 0.400 1 225 20 22 PHE CD1 C 132.560 0.400 3 226 20 22 PHE CE1 C 130.465 0.400 3 227 20 22 PHE CZ C 128.357 0.400 1 228 20 22 PHE N N 125.431 0.400 1 229 21 23 GLN H H 7.921 0.020 1 230 21 23 GLN HA H 3.806 0.020 1 231 21 23 GLN HB2 H 2.270 0.020 2 232 21 23 GLN HB3 H 2.105 0.020 2 233 21 23 GLN HG2 H 2.776 0.020 2 234 21 23 GLN HG3 H 2.680 0.020 2 235 21 23 GLN HE21 H 7.106 0.020 2 236 21 23 GLN HE22 H 7.937 0.020 2 237 21 23 GLN CA C 57.406 0.400 1 238 21 23 GLN CB C 28.151 0.400 1 239 21 23 GLN CG C 33.705 0.400 1 240 21 23 GLN N N 112.304 0.400 1 241 21 23 GLN NE2 N 113.480 0.400 1 242 22 24 ARG H H 7.408 0.020 1 243 22 24 ARG HA H 4.364 0.020 1 244 22 24 ARG HB2 H 1.925 0.020 2 245 22 24 ARG HB3 H 1.982 0.020 2 246 22 24 ARG HG2 H 1.798 0.020 2 247 22 24 ARG HG3 H 1.679 0.020 2 248 22 24 ARG HD2 H 3.251 0.020 2 249 22 24 ARG HD3 H 3.251 0.020 2 250 22 24 ARG HE H 7.295 0.020 1 251 22 24 ARG CA C 57.145 0.400 1 252 22 24 ARG CB C 31.565 0.400 1 253 22 24 ARG CG C 27.584 0.400 1 254 22 24 ARG CD C 43.514 0.400 1 255 22 24 ARG N N 116.707 0.400 1 256 22 24 ARG NE N 84.576 0.400 1 257 23 25 ASN H H 8.251 0.020 1 258 23 25 ASN HA H 4.483 0.020 1 259 23 25 ASN HB2 H 2.743 0.020 2 260 23 25 ASN HB3 H 2.743 0.020 2 261 23 25 ASN HD21 H 6.616 0.020 2 262 23 25 ASN HD22 H 7.538 0.020 2 263 23 25 ASN CA C 52.834 0.400 1 264 23 25 ASN CB C 38.563 0.400 1 265 23 25 ASN N N 119.274 0.400 1 266 23 25 ASN ND2 N 108.572 0.400 1 267 24 26 ARG H H 8.400 0.020 1 268 24 26 ARG HA H 3.800 0.020 1 269 24 26 ARG HB2 H 1.280 0.020 2 270 24 26 ARG HB3 H 0.902 0.020 2 271 24 26 ARG HG2 H 0.931 0.020 2 272 24 26 ARG HG3 H -0.293 0.020 2 273 24 26 ARG HD2 H 1.709 0.020 2 274 24 26 ARG HD3 H 1.627 0.020 2 275 24 26 ARG HE H 6.369 0.020 1 276 24 26 ARG CA C 57.646 0.400 1 277 24 26 ARG CB C 31.003 0.400 1 278 24 26 ARG CG C 27.148 0.400 1 279 24 26 ARG CD C 42.635 0.400 1 280 24 26 ARG N N 121.408 0.400 1 281 24 26 ARG NE N 83.695 0.400 1 282 25 27 TYR H H 7.734 0.020 1 283 25 27 TYR HA H 4.658 0.020 1 284 25 27 TYR HB2 H 2.560 0.020 2 285 25 27 TYR HB3 H 3.136 0.020 2 286 25 27 TYR HD1 H 7.077 0.020 3 287 25 27 TYR HD2 H 7.077 0.020 3 288 25 27 TYR HE1 H 6.805 0.020 3 289 25 27 TYR HE2 H 6.805 0.020 3 290 25 27 TYR CA C 55.691 0.400 1 291 25 27 TYR CB C 39.135 0.400 1 292 25 27 TYR CD2 C 133.508 0.400 3 293 25 27 TYR CE2 C 117.782 0.400 3 294 25 27 TYR N N 113.992 0.400 1 295 26 28 PRO HA H 4.411 0.020 1 296 26 28 PRO HB2 H 1.420 0.020 2 297 26 28 PRO HB3 H 1.568 0.020 2 298 26 28 PRO HG2 H 1.139 0.020 2 299 26 28 PRO HG3 H -0.124 0.020 2 300 26 28 PRO HD2 H 2.864 0.020 2 301 26 28 PRO HD3 H 2.962 0.020 2 302 26 28 PRO CA C 62.665 0.400 1 303 26 28 PRO CB C 31.053 0.400 1 304 26 28 PRO CG C 25.672 0.400 1 305 26 28 PRO CD C 50.694 0.400 1 306 27 29 ASP H H 8.467 0.020 1 307 27 29 ASP HA H 4.494 0.020 1 308 27 29 ASP HB2 H 3.232 0.020 2 309 27 29 ASP HB3 H 2.830 0.020 2 310 27 29 ASP CA C 52.530 0.400 1 311 27 29 ASP CB C 40.573 0.400 1 312 27 29 ASP N N 124.189 0.400 1 313 28 30 MET H H 8.687 0.020 1 314 28 30 MET HA H 3.861 0.020 1 315 28 30 MET HB2 H 2.591 0.020 2 316 28 30 MET HB3 H 2.450 0.020 2 317 28 30 MET HG2 H 2.125 0.020 2 318 28 30 MET HG3 H 2.125 0.020 2 319 28 30 MET HE H 2.071 0.020 1 320 28 30 MET CA C 60.361 0.400 1 321 28 30 MET CB C 32.022 0.400 1 322 28 30 MET CG C 32.043 0.400 1 323 28 30 MET N N 119.367 0.400 1 324 29 31 SER H H 8.387 0.020 1 325 29 31 SER HA H 4.245 0.020 1 326 29 31 SER HB2 H 3.899 0.020 2 327 29 31 SER HB3 H 3.899 0.020 2 328 29 31 SER CA C 61.815 0.400 1 329 29 31 SER CB C 62.447 0.400 1 330 29 31 SER N N 113.279 0.400 1 331 30 32 THR H H 8.406 0.020 1 332 30 32 THR HA H 4.004 0.020 1 333 30 32 THR HB H 4.176 0.020 1 334 30 32 THR HG2 H 1.156 0.020 1 335 30 32 THR CA C 66.957 0.400 1 336 30 32 THR CB C 67.626 0.400 1 337 30 32 THR CG2 C 20.933 0.400 1 338 30 32 THR N N 120.829 0.400 1 339 31 33 ARG H H 8.955 0.020 1 340 31 33 ARG HA H 3.870 0.020 1 341 31 33 ARG HB2 H 2.444 0.020 2 342 31 33 ARG HB3 H 2.106 0.020 2 343 31 33 ARG HG2 H 0.647 0.020 2 344 31 33 ARG HG3 H 0.647 0.020 2 345 31 33 ARG HD2 H 3.498 0.020 2 346 31 33 ARG HD3 H 2.743 0.020 2 347 31 33 ARG HE H 9.343 0.020 1 348 31 33 ARG CA C 61.158 0.400 1 349 31 33 ARG CB C 32.455 0.400 1 350 31 33 ARG CG C 29.762 0.400 1 351 31 33 ARG CD C 43.552 0.400 1 352 31 33 ARG N N 120.944 0.400 1 353 31 33 ARG NE N 80.612 0.400 1 354 32 34 GLU H H 8.608 0.020 1 355 32 34 GLU HA H 3.993 0.020 1 356 32 34 GLU HB2 H 2.303 0.020 2 357 32 34 GLU HB3 H 2.042 0.020 2 358 32 34 GLU HG2 H 2.569 0.020 2 359 32 34 GLU HG3 H 2.216 0.020 2 360 32 34 GLU CA C 59.831 0.400 1 361 32 34 GLU CB C 29.233 0.400 1 362 32 34 GLU CG C 36.666 0.400 1 363 32 34 GLU N N 118.711 0.400 1 364 33 35 GLU H H 7.639 0.020 1 365 33 35 GLU HA H 3.997 0.020 1 366 33 35 GLU HB2 H 2.176 0.020 2 367 33 35 GLU HB3 H 2.021 0.020 2 368 33 35 GLU HG2 H 2.338 0.020 2 369 33 35 GLU HG3 H 2.039 0.020 2 370 33 35 GLU CA C 59.692 0.400 1 371 33 35 GLU CB C 29.352 0.400 1 372 33 35 GLU CG C 36.403 0.400 1 373 33 35 GLU N N 121.133 0.400 1 374 34 36 ILE H H 8.415 0.020 1 375 34 36 ILE HA H 3.631 0.020 1 376 34 36 ILE HB H 1.907 0.020 1 377 34 36 ILE HG12 H 1.164 0.020 2 378 34 36 ILE HG13 H 1.890 0.020 2 379 34 36 ILE HG2 H 0.948 0.020 1 380 34 36 ILE HD1 H 0.858 0.020 1 381 34 36 ILE CA C 64.728 0.400 1 382 34 36 ILE CB C 38.531 0.400 1 383 34 36 ILE CG1 C 28.419 0.400 1 384 34 36 ILE CG2 C 18.462 0.400 1 385 34 36 ILE CD1 C 14.960 0.400 1 386 34 36 ILE N N 119.761 0.400 1 387 35 37 ALA H H 8.551 0.020 1 388 35 37 ALA HA H 3.681 0.020 1 389 35 37 ALA HB H 1.378 0.020 1 390 35 37 ALA CA C 55.709 0.400 1 391 35 37 ALA CB C 16.951 0.400 1 392 35 37 ALA N N 124.272 0.400 1 393 36 38 VAL H H 7.791 0.020 1 394 36 38 VAL HA H 3.818 0.020 1 395 36 38 VAL HB H 2.248 0.020 1 396 36 38 VAL HG1 H 0.966 0.020 2 397 36 38 VAL HG2 H 1.161 0.020 2 398 36 38 VAL CA C 66.484 0.400 1 399 36 38 VAL CB C 31.585 0.400 1 400 36 38 VAL CG1 C 21.137 0.400 2 401 36 38 VAL CG2 C 22.830 0.400 2 402 36 38 VAL N N 118.330 0.400 1 403 37 39 TRP H H 8.109 0.020 1 404 37 39 TRP HA H 4.631 0.020 1 405 37 39 TRP HB2 H 3.429 0.020 2 406 37 39 TRP HB3 H 3.479 0.020 2 407 37 39 TRP HD1 H 7.149 0.020 1 408 37 39 TRP HE1 H 10.220 0.020 1 409 37 39 TRP HE3 H 7.569 0.020 1 410 37 39 TRP HZ2 H 7.466 0.020 1 411 37 39 TRP HZ3 H 7.112 0.020 1 412 37 39 TRP HH2 H 7.251 0.020 1 413 37 39 TRP CA C 59.100 0.400 1 414 37 39 TRP CB C 29.815 0.400 1 415 37 39 TRP CD1 C 126.411 0.400 1 416 37 39 TRP CE3 C 120.736 0.400 1 417 37 39 TRP CZ2 C 114.621 0.400 1 418 37 39 TRP CZ3 C 121.912 0.400 1 419 37 39 TRP CH2 C 124.876 0.400 1 420 37 39 TRP N N 120.237 0.400 1 421 37 39 TRP NE1 N 128.911 0.400 1 422 38 40 THR H H 8.011 0.020 1 423 38 40 THR HA H 4.374 0.020 1 424 38 40 THR HB H 4.279 0.020 1 425 38 40 THR HG1 H 4.085 0.020 1 426 38 40 THR HG2 H 1.209 0.020 1 427 38 40 THR CA C 61.723 0.400 1 428 38 40 THR CB C 71.088 0.400 1 429 38 40 THR CG2 C 22.362 0.400 1 430 38 40 THR N N 104.809 0.400 1 431 39 41 ASN H H 7.925 0.020 1 432 39 41 ASN HA H 4.534 0.020 1 433 39 41 ASN HB2 H 2.894 0.020 2 434 39 41 ASN HB3 H 3.251 0.020 2 435 39 41 ASN HD21 H 6.887 0.020 2 436 39 41 ASN HD22 H 7.531 0.020 2 437 39 41 ASN CA C 54.907 0.400 1 438 39 41 ASN CB C 37.285 0.400 1 439 39 41 ASN N N 118.978 0.400 1 440 39 41 ASN ND2 N 112.226 0.400 1 441 40 42 LEU H H 8.635 0.020 1 442 40 42 LEU HA H 5.045 0.020 1 443 40 42 LEU HB2 H 1.674 0.020 2 444 40 42 LEU HB3 H 1.478 0.020 2 445 40 42 LEU HG H 1.122 0.020 1 446 40 42 LEU HD1 H 1.707 0.020 2 447 40 42 LEU HD2 H 0.907 0.020 2 448 40 42 LEU CA C 53.068 0.400 1 449 40 42 LEU CB C 47.111 0.400 1 450 40 42 LEU CG C 23.922 0.400 1 451 40 42 LEU CD1 C 26.887 0.400 2 452 40 42 LEU CD2 C 25.947 0.400 2 453 40 42 LEU N N 120.124 0.400 1 454 41 43 THR H H 7.081 0.020 1 455 41 43 THR HA H 4.715 0.020 1 456 41 43 THR HB H 4.715 0.020 1 457 41 43 THR HG2 H 1.358 0.020 1 458 41 43 THR CA C 59.511 0.400 1 459 41 43 THR CB C 71.419 0.400 1 460 41 43 THR CG2 C 22.313 0.400 1 461 41 43 THR N N 106.690 0.400 1 462 42 44 GLU H H 9.452 0.020 1 463 42 44 GLU HA H 3.630 0.020 1 464 42 44 GLU HB2 H 2.363 0.020 2 465 42 44 GLU HB3 H 1.935 0.020 2 466 42 44 GLU HG2 H 2.651 0.020 2 467 42 44 GLU HG3 H 2.138 0.020 2 468 42 44 GLU CA C 61.533 0.400 1 469 42 44 GLU CB C 28.416 0.400 1 470 42 44 GLU CG C 37.387 0.400 1 471 42 44 GLU N N 124.087 0.400 1 472 43 45 ALA H H 8.467 0.020 1 473 43 45 ALA HA H 4.010 0.020 1 474 43 45 ALA HB H 1.495 0.020 1 475 43 45 ALA CA C 55.619 0.400 1 476 43 45 ALA CB C 18.599 0.400 1 477 43 45 ALA N N 119.687 0.400 1 478 44 46 ARG H H 7.657 0.020 1 479 44 46 ARG HA H 4.313 0.020 1 480 44 46 ARG HB2 H 2.251 0.020 2 481 44 46 ARG HB3 H 2.146 0.020 2 482 44 46 ARG HG2 H 2.167 0.020 2 483 44 46 ARG HG3 H 1.988 0.020 2 484 44 46 ARG HD2 H 3.423 0.020 2 485 44 46 ARG HD3 H 3.392 0.020 2 486 44 46 ARG HE H 7.406 0.020 1 487 44 46 ARG CA C 59.034 0.400 1 488 44 46 ARG CB C 31.485 0.400 1 489 44 46 ARG CG C 27.611 0.400 1 490 44 46 ARG CD C 43.419 0.400 1 491 44 46 ARG N N 116.856 0.400 1 492 44 46 ARG NE N 85.808 0.400 1 493 45 47 VAL H H 8.008 0.020 1 494 45 47 VAL HA H 3.764 0.020 1 495 45 47 VAL HB H 2.445 0.020 1 496 45 47 VAL HG1 H 1.175 0.020 2 497 45 47 VAL HG2 H 1.053 0.020 2 498 45 47 VAL CA C 67.308 0.400 1 499 45 47 VAL CB C 32.535 0.400 1 500 45 47 VAL CG1 C 22.328 0.400 2 501 45 47 VAL CG2 C 23.408 0.400 2 502 45 47 VAL N N 120.046 0.400 1 503 46 48 ARG H H 9.432 0.020 1 504 46 48 ARG HA H 3.934 0.020 1 505 46 48 ARG HB2 H 2.264 0.020 2 506 46 48 ARG HB3 H 2.113 0.020 2 507 46 48 ARG HG2 H 1.722 0.020 2 508 46 48 ARG HG3 H 1.587 0.020 2 509 46 48 ARG HD2 H 3.360 0.020 2 510 46 48 ARG HD3 H 3.360 0.020 2 511 46 48 ARG HE H 8.193 0.020 1 512 46 48 ARG CA C 60.608 0.400 1 513 46 48 ARG CB C 30.569 0.400 1 514 46 48 ARG CG C 26.125 0.400 1 515 46 48 ARG CD C 43.539 0.400 1 516 46 48 ARG N N 121.544 0.400 1 517 46 48 ARG NE N 83.040 0.400 1 518 47 49 VAL H H 8.103 0.020 1 519 47 49 VAL HA H 3.642 0.020 1 520 47 49 VAL HB H 2.290 0.020 1 521 47 49 VAL HG1 H 1.125 0.020 2 522 47 49 VAL HG2 H 1.117 0.020 2 523 47 49 VAL CA C 67.087 0.400 1 524 47 49 VAL CB C 32.467 0.400 1 525 47 49 VAL CG1 C 24.364 0.400 2 526 47 49 VAL CG2 C 22.915 0.400 2 527 47 49 VAL N N 120.747 0.400 1 528 48 50 TRP H H 8.430 0.020 1 529 48 50 TRP HA H 4.883 0.020 1 530 48 50 TRP HB2 H 3.455 0.020 2 531 48 50 TRP HB3 H 3.217 0.020 2 532 48 50 TRP HD1 H 6.991 0.020 1 533 48 50 TRP HE1 H 9.314 0.020 1 534 48 50 TRP HE3 H 6.551 0.020 1 535 48 50 TRP HZ2 H 7.149 0.020 1 536 48 50 TRP HZ3 H 5.568 0.020 1 537 48 50 TRP HH2 H 6.432 0.020 1 538 48 50 TRP CD1 C 128.658 0.400 1 539 48 50 TRP CE3 C 120.869 0.400 1 540 48 50 TRP CZ2 C 113.726 0.400 1 541 48 50 TRP CZ3 C 120.758 0.400 1 542 48 50 TRP CH2 C 122.976 0.400 1 543 48 50 TRP N N 122.857 0.400 1 544 48 50 TRP NE1 N 129.073 0.400 1 545 49 51 PHE H H 9.045 0.020 1 546 49 51 PHE HA H 3.715 0.020 1 547 49 51 PHE HB2 H 3.291 0.020 2 548 49 51 PHE HB3 H 3.291 0.020 2 549 49 51 PHE HD1 H 7.812 0.020 3 550 49 51 PHE HD2 H 7.812 0.020 3 551 49 51 PHE HE1 H 7.599 0.020 3 552 49 51 PHE HE2 H 7.599 0.020 3 553 49 51 PHE HZ H 7.453 0.020 1 554 49 51 PHE CA C 63.608 0.400 1 555 49 51 PHE CB C 39.456 0.400 1 556 49 51 PHE CD1 C 132.161 0.400 3 557 49 51 PHE CE1 C 132.090 0.400 3 558 49 51 PHE CZ C 129.906 0.400 1 559 49 51 PHE N N 118.314 0.400 1 560 50 52 LYS H H 7.915 0.020 1 561 50 52 LYS HA H 3.942 0.020 1 562 50 52 LYS HB2 H 2.258 0.020 2 563 50 52 LYS HB3 H 1.972 0.020 2 564 50 52 LYS HG2 H 1.490 0.020 2 565 50 52 LYS HG3 H 1.102 0.020 2 566 50 52 LYS HD2 H 1.734 0.020 2 567 50 52 LYS HD3 H 1.493 0.020 2 568 50 52 LYS HE2 H 2.940 0.020 2 569 50 52 LYS HE3 H 2.687 0.020 2 570 50 52 LYS HZ H 7.483 0.020 1 571 50 52 LYS CA C 60.667 0.400 1 572 50 52 LYS CB C 33.213 0.400 1 573 50 52 LYS CD C 29.980 0.400 1 574 50 52 LYS CE C 42.164 0.400 1 575 50 52 LYS N N 121.307 0.400 1 576 51 53 ASN H H 8.669 0.020 1 577 51 53 ASN HA H 4.506 0.020 1 578 51 53 ASN HB2 H 2.497 0.020 2 579 51 53 ASN HB3 H 2.882 0.020 2 580 51 53 ASN HD21 H 8.907 0.020 2 581 51 53 ASN HD22 H 8.425 0.020 2 582 51 53 ASN CA C 56.168 0.400 1 583 51 53 ASN CB C 38.233 0.400 1 584 51 53 ASN N N 119.377 0.400 1 585 51 53 ASN ND2 N 123.600 0.400 1 586 52 54 ARG H H 8.851 0.020 1 587 52 54 ARG HA H 3.682 0.020 1 588 52 54 ARG HB2 H -0.505 0.020 2 589 52 54 ARG HB3 H 0.669 0.020 2 590 52 54 ARG HG2 H -0.209 0.020 2 591 52 54 ARG HG3 H -0.597 0.020 2 592 52 54 ARG HD2 H 2.174 0.020 2 593 52 54 ARG HD3 H 2.430 0.020 2 594 52 54 ARG HE H 9.861 0.020 1 595 52 54 ARG CB C 27.575 0.400 1 596 52 54 ARG CG C 23.837 0.400 1 597 52 54 ARG CD C 40.422 0.400 1 598 52 54 ARG N N 125.530 0.400 1 599 52 54 ARG NE N 89.969 0.400 1 600 53 55 ARG H H 8.620 0.020 1 601 53 55 ARG HA H 4.299 0.020 1 602 53 55 ARG HB2 H 2.237 0.020 2 603 53 55 ARG HB3 H 2.484 0.020 2 604 53 55 ARG HG2 H 2.001 0.020 2 605 53 55 ARG HG3 H 1.261 0.020 2 606 53 55 ARG HD2 H 2.624 0.020 2 607 53 55 ARG HE H 7.665 0.020 1 608 53 55 ARG CA C 61.263 0.400 1 609 53 55 ARG CB C 31.479 0.400 1 610 53 55 ARG CD C 43.141 0.400 1 611 53 55 ARG N N 120.194 0.400 1 612 53 55 ARG NE N 83.170 0.400 1 613 54 56 ALA H H 7.386 0.020 1 614 54 56 ALA HA H 4.340 0.020 1 615 54 56 ALA HB H 1.604 0.020 1 616 54 56 ALA CA C 55.635 0.400 1 617 54 56 ALA CB C 17.490 0.400 1 618 54 56 ALA N N 121.998 0.400 1 619 55 57 LYS H H 7.716 0.020 1 620 55 57 LYS HA H 4.066 0.020 1 621 55 57 LYS HB2 H 1.957 0.020 2 622 55 57 LYS HB3 H 1.825 0.020 2 623 55 57 LYS HG2 H 1.454 0.020 2 624 55 57 LYS HG3 H 1.239 0.020 2 625 55 57 LYS HD2 H 1.698 0.020 2 626 55 57 LYS HD3 H 1.520 0.020 2 627 55 57 LYS HE2 H 2.853 0.020 2 628 55 57 LYS HE3 H 2.853 0.020 2 629 55 57 LYS CA C 59.624 0.400 1 630 55 57 LYS CG C 25.012 0.400 1 631 55 57 LYS CD C 29.980 0.400 1 632 55 57 LYS CE C 41.868 0.400 1 633 55 57 LYS N N 120.111 0.400 1 634 56 58 TRP H H 8.362 0.020 1 635 56 58 TRP HA H 4.571 0.020 1 636 56 58 TRP HB2 H 3.410 0.020 2 637 56 58 TRP HB3 H 3.949 0.020 2 638 56 58 TRP HD1 H 7.488 0.020 1 639 56 58 TRP HE1 H 10.353 0.020 1 640 56 58 TRP HE3 H 7.705 0.020 1 641 56 58 TRP HZ2 H 7.473 0.020 1 642 56 58 TRP HZ3 H 7.183 0.020 1 643 56 58 TRP HH2 H 7.191 0.020 1 644 56 58 TRP CA C 60.423 0.400 1 645 56 58 TRP CB C 29.651 0.400 1 646 56 58 TRP CD1 C 127.612 0.400 1 647 56 58 TRP CE3 C 119.866 0.400 1 648 56 58 TRP CZ2 C 114.671 0.400 1 649 56 58 TRP CZ3 C 121.984 0.400 1 650 56 58 TRP CH2 C 124.592 0.400 1 651 56 58 TRP N N 121.249 0.400 1 652 56 58 TRP NE1 N 130.508 0.400 1 653 57 59 ARG H H 8.464 0.020 1 654 57 59 ARG HA H 3.878 0.020 1 655 57 59 ARG HB2 H 2.205 0.020 2 656 57 59 ARG HB3 H 1.970 0.020 2 657 57 59 ARG HG2 H 2.191 0.020 2 658 57 59 ARG HG3 H 1.804 0.020 2 659 57 59 ARG HD2 H 3.592 0.020 2 660 57 59 ARG HD3 H 3.348 0.020 2 661 57 59 ARG HE H 7.473 0.020 1 662 57 59 ARG CA C 59.707 0.400 1 663 57 59 ARG CB C 31.292 0.400 1 664 57 59 ARG CG C 29.269 0.400 1 665 57 59 ARG CD C 44.035 0.400 1 666 57 59 ARG N N 117.543 0.400 1 667 57 59 ARG NE N 85.718 0.400 1 668 58 60 LYS H H 7.770 0.020 1 669 58 60 LYS HA H 4.208 0.020 1 670 58 60 LYS HB2 H 1.968 0.020 2 671 58 60 LYS HB3 H 1.968 0.020 2 672 58 60 LYS HG2 H 1.664 0.020 2 673 58 60 LYS HG3 H 1.527 0.020 2 674 58 60 LYS HD2 H 1.713 0.020 2 675 58 60 LYS HD3 H 1.713 0.020 2 676 58 60 LYS HE2 H 3.025 0.020 2 677 58 60 LYS HE3 H 3.025 0.020 2 678 58 60 LYS CA C 58.299 0.400 1 679 58 60 LYS CB C 33.132 0.400 1 680 58 60 LYS CG C 25.314 0.400 1 681 58 60 LYS CD C 29.095 0.400 1 682 58 60 LYS CE C 42.193 0.400 1 683 58 60 LYS N N 118.252 0.400 1 684 59 61 ARG H H 7.978 0.020 1 685 59 61 ARG HA H 4.403 0.020 1 686 59 61 ARG HB2 H 1.913 0.020 2 687 59 61 ARG HB3 H 1.844 0.020 2 688 59 61 ARG HG2 H 1.637 0.020 2 689 59 61 ARG HG3 H 1.637 0.020 2 690 59 61 ARG HD2 H 3.104 0.020 2 691 59 61 ARG HD3 H 3.104 0.020 2 692 59 61 ARG HE H 7.278 0.020 1 693 59 61 ARG CA C 56.217 0.400 1 694 59 61 ARG CB C 31.201 0.400 1 695 59 61 ARG CG C 27.051 0.400 1 696 59 61 ARG CD C 43.212 0.400 1 697 59 61 ARG N N 116.854 0.400 1 698 59 61 ARG NE N 84.710 0.400 1 699 60 62 GLU H H 8.078 0.020 1 700 60 62 GLU HA H 3.983 0.020 1 701 60 62 GLU HB2 H 1.809 0.020 2 702 60 62 GLU HB3 H 1.809 0.020 2 703 60 62 GLU HG2 H 2.030 0.020 2 704 60 62 GLU HG3 H 2.030 0.020 2 705 60 62 GLU CA C 56.923 0.400 1 706 60 62 GLU CB C 30.001 0.400 1 707 60 62 GLU CG C 36.596 0.400 1 708 60 62 GLU N N 119.450 0.400 1 709 61 63 GLU H H 7.889 0.020 1 710 61 63 GLU HA H 3.774 0.020 1 711 61 63 GLU HB2 H 1.716 0.020 2 712 61 63 GLU HB3 H 1.342 0.020 2 713 61 63 GLU HG2 H 2.052 0.020 2 714 61 63 GLU HG3 H 1.853 0.020 2 715 61 63 GLU CA C 57.450 0.400 1 716 61 63 GLU CB C 29.897 0.400 1 717 61 63 GLU CG C 36.449 0.400 1 718 61 63 GLU N N 120.134 0.400 1 719 62 64 PHE H H 7.731 0.020 1 720 62 64 PHE HA H 4.578 0.020 1 721 62 64 PHE HB2 H 3.037 0.020 2 722 62 64 PHE HB3 H 3.037 0.020 2 723 62 64 PHE HD1 H 7.103 0.020 3 724 62 64 PHE HD2 H 7.103 0.020 3 725 62 64 PHE HE1 H 7.342 0.020 3 726 62 64 PHE HE2 H 7.342 0.020 3 727 62 64 PHE HZ H 7.295 0.020 1 728 62 64 PHE CA C 56.961 0.400 1 729 62 64 PHE CB C 39.297 0.400 1 730 62 64 PHE CD2 C 131.804 0.400 3 731 62 64 PHE CE2 C 131.760 0.400 3 732 62 64 PHE CZ C 129.932 0.400 1 733 62 64 PHE N N 118.794 0.400 1 734 63 65 ILE H H 7.802 0.020 1 735 63 65 ILE HA H 4.130 0.020 1 736 63 65 ILE HB H 1.794 0.020 1 737 63 65 ILE HG12 H 1.397 0.020 2 738 63 65 ILE HG13 H 1.108 0.020 2 739 63 65 ILE HG2 H 0.845 0.020 1 740 63 65 ILE HD1 H 0.839 0.020 1 741 63 65 ILE CA C 60.934 0.400 1 742 63 65 ILE CB C 38.543 0.400 1 743 63 65 ILE CG1 C 27.181 0.400 1 744 63 65 ILE CG2 C 17.316 0.400 1 745 63 65 ILE CD1 C 12.531 0.400 1 746 63 65 ILE N N 123.529 0.400 1 747 64 66 VAL H H 8.292 0.020 1 748 64 66 VAL HA H 4.197 0.020 1 749 64 66 VAL HB H 2.097 0.020 1 750 64 66 VAL HG1 H 1.001 0.020 2 751 64 66 VAL HG2 H 0.997 0.020 2 752 64 66 VAL CA C 62.225 0.400 1 753 64 66 VAL CB C 32.811 0.400 1 754 64 66 VAL CG1 C 20.994 0.400 2 755 64 66 VAL CG2 C 21.303 0.400 2 756 64 66 VAL N N 125.799 0.400 1 757 65 67 THR H H 8.353 0.020 1 758 65 67 THR HA H 4.440 0.020 1 759 65 67 THR HB H 4.290 0.020 1 760 65 67 THR HG2 H 1.204 0.020 1 761 65 67 THR CA C 61.236 0.400 1 762 65 67 THR CB C 70.114 0.400 1 763 65 67 THR CG2 C 21.272 0.400 1 764 65 67 THR N N 118.825 0.400 1 765 66 68 ASP H H 8.003 0.020 1 766 66 68 ASP HA H 4.426 0.020 1 767 66 68 ASP HB2 H 2.690 0.020 2 768 66 68 ASP HB3 H 2.577 0.020 2 769 66 68 ASP CA C 55.922 0.400 1 770 66 68 ASP CB C 42.144 0.400 1 771 66 68 ASP N N 128.451 0.400 1 stop_ save_