data_17452 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shifts of the Pitx2 Homeodomain in complex with a TAAGCT non-consensus DNA site ; _BMRB_accession_number 17452 _BMRB_flat_file_name bmr17452.str _Entry_type original _Submission_date 2011-02-09 _Accession_date 2011-02-09 _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 Doerdelmann Thomas . . 2 Kojetin Douglas J. . 3 Baird-Titus Jamie M. . 4 Rance Mark . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 402 "13C chemical shifts" 237 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17145 'Pitx2 homeodomain R24H' 17147 'Pitx2 homeodomain' stop_ _Original_release_date 2012-08-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C and (15)N chemical shift assignments for the human Pitx2 homeodomain in complex with a 22-base hairpin DNA' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21818549 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Doerdelmann Thomas . . 2 Kojetin Douglas . . 3 Baird-Titus Jamie . . 4 Rance Mark . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 6 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 79 _Page_last 81 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Pitx2HD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Pitx2HD $Pitx2_HD 'TAAGCT DNA' $TAAGCT_DNA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Pitx2HD + 22mer DNA hairpin sequence: GCTAAGCTGCTTGCAGCTTAGC' save_ ######################## # Monomeric polymers # ######################## save_Pitx2_HD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pitx2_HD _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; GSQRRQRTHFTSQQLQELEA TFQRNRYPDMSTREEIAVWT NLTEARVRVWFKNRRAKWRK REEFIVTD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLN 4 ARG 5 ARG 6 GLN 7 ARG 8 THR 9 HIS 10 PHE 11 THR 12 SER 13 GLN 14 GLN 15 LEU 16 GLN 17 GLU 18 LEU 19 GLU 20 ALA 21 THR 22 PHE 23 GLN 24 ARG 25 ASN 26 ARG 27 TYR 28 PRO 29 ASP 30 MET 31 SER 32 THR 33 ARG 34 GLU 35 GLU 36 ILE 37 ALA 38 VAL 39 TRP 40 THR 41 ASN 42 LEU 43 THR 44 GLU 45 ALA 46 ARG 47 VAL 48 ARG 49 VAL 50 TRP 51 PHE 52 LYS 53 ASN 54 ARG 55 ARG 56 ALA 57 LYS 58 TRP 59 ARG 60 LYS 61 ARG 62 GLU 63 GLU 64 PHE 65 ILE 66 VAL 67 THR 68 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 18015 PITX2 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_TAAGCT_DNA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common TAAGCT_DNA _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 6 _Mol_residue_sequence TAAGCT loop_ _Residue_seq_code _Residue_label 1 DT 2 DA 3 DA 4 DG 5 DC 6 DT 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_HD 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_HD 'recombinant technology' . Escherichia coli BL21StarDE3 pet28 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_HD 1.5 mM '[U-98% 13C; U-98% 15N]' $TAAGCT_DNA 1.5 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' EDTA 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details cryoprobe 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 cryoprobe save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 400 _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_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 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_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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' 0.01 . M pH 7.0 . pH pressure 1 . atm temperature 295 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' 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 Pitx2HD _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER CA C 58.6280 0.2 1 2 2 2 SER CB C 63.9500 0.2 1 3 3 3 GLN H H 8.5186 0.02 1 4 3 3 GLN HA H 4.4056 0.02 1 5 3 3 GLN HB2 H 1.9980 0.02 2 6 3 3 GLN HG2 H 2.3780 0.02 2 7 3 3 GLN HE21 H 7.6190 0.02 2 8 3 3 GLN HE22 H 6.9030 0.02 2 9 3 3 GLN CA C 55.7390 0.2 1 10 3 3 GLN CB C 29.5870 0.2 1 11 3 3 GLN CG C 33.8500 0.2 1 12 3 3 GLN N N 122.1373 0.2 1 13 3 3 GLN NE2 N 112.7510 0.2 1 14 4 4 ARG H H 8.5147 0.02 1 15 4 4 ARG HA H 4.4709 0.02 1 16 4 4 ARG HB2 H 1.8499 0.02 2 17 4 4 ARG HG2 H 1.7205 0.02 2 18 4 4 ARG HD2 H 3.2840 0.02 2 19 4 4 ARG HE H 7.4730 0.02 1 20 4 4 ARG CA C 55.8750 0.2 1 21 4 4 ARG CB C 31.4264 0.2 1 22 4 4 ARG CG C 27.3080 0.2 1 23 4 4 ARG CD C 43.6490 0.2 1 24 4 4 ARG N N 124.0434 0.2 1 25 4 4 ARG NE N 84.5300 0.2 1 26 5 5 ARG H H 9.0872 0.02 1 27 5 5 ARG HA H 4.2943 0.02 1 28 5 5 ARG HB2 H 1.7594 0.02 2 29 5 5 ARG HB3 H 1.8660 0.02 2 30 5 5 ARG HG2 H 1.8034 0.02 2 31 5 5 ARG HG3 H 1.7632 0.02 2 32 5 5 ARG HD2 H 3.3200 0.02 2 33 5 5 ARG HD3 H 3.5569 0.02 2 34 5 5 ARG HE H 7.6240 0.02 1 35 5 5 ARG CA C 56.3160 0.2 1 36 5 5 ARG CB C 31.5262 0.2 1 37 5 5 ARG CG C 27.2093 0.2 1 38 5 5 ARG CD C 44.1500 0.2 1 39 5 5 ARG N N 124.8688 0.2 1 40 5 5 ARG NE N 83.9000 0.2 1 41 6 6 GLN H H 8.4576 0.02 1 42 6 6 GLN HA H 4.2623 0.02 1 43 6 6 GLN HB2 H 1.9758 0.02 2 44 6 6 GLN HG2 H 2.3487 0.02 2 45 6 6 GLN HE21 H 7.6281 0.02 2 46 6 6 GLN HE22 H 6.8726 0.02 2 47 6 6 GLN CA C 55.4289 0.2 1 48 6 6 GLN CB C 29.5200 0.2 1 49 6 6 GLN CG C 34.0350 0.2 1 50 6 6 GLN N N 121.7548 0.2 1 51 6 6 GLN NE2 N 112.8832 0.2 1 52 7 7 ARG H H 8.6050 0.02 1 53 7 7 ARG HA H 4.2182 0.02 1 54 7 7 ARG HB2 H 1.6382 0.02 2 55 7 7 ARG HB3 H 1.5644 0.02 2 56 7 7 ARG HG2 H 1.2188 0.02 2 57 7 7 ARG HD2 H 3.0900 0.02 2 58 7 7 ARG HD3 H 2.9900 0.02 2 59 7 7 ARG HE H 7.2180 0.02 1 60 7 7 ARG CA C 56.5450 0.2 1 61 7 7 ARG CB C 32.8210 0.2 1 62 7 7 ARG CG C 28.0890 0.2 1 63 7 7 ARG CD C 44.0770 0.2 1 64 7 7 ARG N N 124.1930 0.2 1 65 7 7 ARG NE N 84.5320 0.2 1 66 8 8 THR H H 7.9140 0.02 1 67 8 8 THR HA H 3.7699 0.02 1 68 8 8 THR HB H 3.4622 0.02 1 69 8 8 THR HG2 H 0.4386 0.02 1 70 8 8 THR CA C 64.9158 0.2 1 71 8 8 THR CB C 68.9157 0.2 1 72 8 8 THR CG2 C 20.7712 0.2 1 73 8 8 THR N N 125.5515 0.2 1 74 9 9 HIS H H 8.6537 0.02 1 75 9 9 HIS HA H 4.6981 0.02 1 76 9 9 HIS HB2 H 3.0104 0.02 2 77 9 9 HIS HB3 H 3.0733 0.02 2 78 9 9 HIS HD2 H 7.1050 0.02 1 79 9 9 HIS HE1 H 8.1750 0.02 1 80 9 9 HIS CA C 54.1380 0.2 1 81 9 9 HIS CB C 29.5004 0.2 1 82 9 9 HIS CD2 C 120.1500 0.2 1 83 9 9 HIS CE1 C 137.1800 0.2 1 84 9 9 HIS N N 126.1974 0.2 1 85 10 10 PHE H H 8.5733 0.02 1 86 10 10 PHE HA H 4.7820 0.02 1 87 10 10 PHE HB2 H 2.7620 0.02 2 88 10 10 PHE HB3 H 3.1697 0.02 2 89 10 10 PHE HD1 H 7.3500 0.02 3 90 10 10 PHE HD2 H 7.3500 0.02 3 91 10 10 PHE HE1 H 7.5230 0.02 3 92 10 10 PHE HE2 H 7.5230 0.02 3 93 10 10 PHE CA C 58.5462 0.2 1 94 10 10 PHE CB C 40.5190 0.2 1 95 10 10 PHE CD1 C 131.4020 0.2 1 96 10 10 PHE CD2 C 131.4020 0.2 1 97 10 10 PHE CE1 C 131.3040 0.2 1 98 10 10 PHE CE2 C 131.3040 0.2 1 99 10 10 PHE N N 125.9144 0.2 1 100 11 11 THR H H 9.1938 0.02 1 101 11 11 THR HA H 4.5202 0.02 1 102 11 11 THR HB H 4.8441 0.02 1 103 11 11 THR HG1 H 5.8200 0.02 1 104 11 11 THR HG2 H 1.3786 0.02 1 105 11 11 THR CA C 60.4470 0.2 1 106 11 11 THR CB C 71.1924 0.2 1 107 11 11 THR CG2 C 21.8561 0.2 1 108 11 11 THR N N 113.6833 0.2 1 109 12 12 SER H H 9.1326 0.02 1 110 12 12 SER HA H 4.1540 0.02 1 111 12 12 SER HB2 H 3.9430 0.02 2 112 12 12 SER CA C 62.0170 0.2 1 113 12 12 SER CB C 62.2510 0.2 1 114 12 12 SER N N 116.4672 0.2 1 115 13 13 GLN H H 8.3797 0.02 1 116 13 13 GLN HA H 4.0670 0.02 1 117 13 13 GLN HB2 H 1.9742 0.02 2 118 13 13 GLN HG2 H 2.4462 0.02 2 119 13 13 GLN HE21 H 6.7578 0.02 2 120 13 13 GLN HE22 H 7.6525 0.02 2 121 13 13 GLN CA C 59.5559 0.2 1 122 13 13 GLN CB C 27.6443 0.2 1 123 13 13 GLN CG C 33.8054 0.2 1 124 13 13 GLN N N 121.0294 0.2 1 125 13 13 GLN NE2 N 111.8788 0.2 1 126 14 14 GLN H H 7.7805 0.02 1 127 14 14 GLN HA H 3.8188 0.02 1 128 14 14 GLN HB2 H 1.6096 0.02 2 129 14 14 GLN HG2 H 2.6714 0.02 2 130 14 14 GLN HE21 H 8.0102 0.02 2 131 14 14 GLN HE22 H 6.7141 0.02 2 132 14 14 GLN CA C 59.5266 0.2 1 133 14 14 GLN CB C 28.0859 0.2 1 134 14 14 GLN CG C 35.0294 0.2 1 135 14 14 GLN N N 119.1120 0.2 1 136 14 14 GLN NE2 N 110.7656 0.2 1 137 15 15 LEU H H 8.2252 0.02 1 138 15 15 LEU HA H 3.6017 0.02 1 139 15 15 LEU HB2 H 1.7912 0.02 2 140 15 15 LEU HB3 H 1.5256 0.02 2 141 15 15 LEU HG H 1.6700 0.02 1 142 15 15 LEU HD1 H 0.9468 0.02 2 143 15 15 LEU HD2 H 0.7976 0.02 2 144 15 15 LEU CA C 57.9929 0.2 1 145 15 15 LEU CB C 41.6310 0.2 1 146 15 15 LEU CG C 26.9300 0.2 1 147 15 15 LEU CD1 C 25.4404 0.2 2 148 15 15 LEU CD2 C 23.3050 0.2 2 149 15 15 LEU N N 116.8867 0.2 1 150 16 16 GLN H H 8.1343 0.02 1 151 16 16 GLN HA H 3.9662 0.02 1 152 16 16 GLN HB2 H 2.1281 0.02 2 153 16 16 GLN HB3 H 2.1966 0.02 2 154 16 16 GLN HG2 H 2.4765 0.02 2 155 16 16 GLN HG3 H 2.3698 0.02 2 156 16 16 GLN HE21 H 7.4660 0.02 2 157 16 16 GLN HE22 H 6.8086 0.02 2 158 16 16 GLN CA C 59.1588 0.2 1 159 16 16 GLN CB C 28.5507 0.2 1 160 16 16 GLN CG C 34.0723 0.2 1 161 16 16 GLN N N 118.0310 0.2 1 162 16 16 GLN NE2 N 111.6052 0.2 1 163 17 17 GLU H H 7.5949 0.02 1 164 17 17 GLU HA H 4.1695 0.02 1 165 17 17 GLU HB2 H 2.2813 0.02 2 166 17 17 GLU HB3 H 1.8554 0.02 2 167 17 17 GLU HG2 H 2.2240 0.02 2 168 17 17 GLU HG3 H 2.3287 0.02 2 169 17 17 GLU CA C 58.5764 0.2 1 170 17 17 GLU CB C 29.4620 0.2 1 171 17 17 GLU CG C 35.5135 0.2 1 172 17 17 GLU N N 119.7373 0.2 1 173 18 18 LEU H H 8.2900 0.02 1 174 18 18 LEU HA H 3.4922 0.02 1 175 18 18 LEU HB2 H -1.2000 0.02 2 176 18 18 LEU HB3 H 0.4882 0.02 2 177 18 18 LEU HG H 1.1459 0.02 1 178 18 18 LEU HD1 H 0.4092 0.02 2 179 18 18 LEU HD2 H -0.8278 0.02 2 180 18 18 LEU CA C 58.5403 0.2 1 181 18 18 LEU CB C 37.9403 0.2 1 182 18 18 LEU CG C 26.1091 0.2 1 183 18 18 LEU CD1 C 22.4181 0.2 2 184 18 18 LEU CD2 C 22.8858 0.2 2 185 18 18 LEU N N 123.2485 0.2 1 186 19 19 GLU H H 8.1319 0.02 1 187 19 19 GLU HA H 3.9662 0.02 1 188 19 19 GLU HB2 H 2.1966 0.02 2 189 19 19 GLU HB3 H 2.1281 0.02 2 190 19 19 GLU HG2 H 2.3535 0.02 2 191 19 19 GLU HG3 H 2.5160 0.02 2 192 19 19 GLU CA C 59.1362 0.2 1 193 19 19 GLU CB C 28.5872 0.2 1 194 19 19 GLU CG C 34.5494 0.2 1 195 19 19 GLU N N 118.9359 0.2 1 196 20 20 ALA H H 7.9462 0.02 1 197 20 20 ALA HA H 4.1620 0.02 1 198 20 20 ALA HB H 1.5245 0.02 1 199 20 20 ALA CA C 55.2262 0.2 1 200 20 20 ALA CB C 18.0097 0.2 1 201 20 20 ALA N N 120.5664 0.2 1 202 21 21 THR H H 7.9378 0.02 1 203 21 21 THR HA H 4.0864 0.02 1 204 21 21 THR HB H 4.5264 0.02 1 205 21 21 THR HG2 H 1.4892 0.02 1 206 21 21 THR CA C 66.8876 0.2 1 207 21 21 THR CB C 68.3772 0.2 1 208 21 21 THR CG2 C 21.9387 0.2 1 209 21 21 THR N N 113.2834 0.2 1 210 22 22 PHE H H 8.8310 0.02 1 211 22 22 PHE HA H 4.3398 0.02 1 212 22 22 PHE HB2 H 3.2110 0.02 2 213 22 22 PHE HB3 H 3.3750 0.02 2 214 22 22 PHE HD1 H 7.1810 0.02 3 215 22 22 PHE CA C 61.8000 0.2 1 216 22 22 PHE CB C 39.0330 0.2 1 217 22 22 PHE CD1 C 132.6660 0.2 1 218 22 22 PHE N N 125.5350 0.2 1 219 23 23 GLN H H 7.8750 0.02 1 220 23 23 GLN HA H 3.7577 0.02 1 221 23 23 GLN HB2 H 2.2540 0.02 2 222 23 23 GLN HB3 H 2.0935 0.02 2 223 23 23 GLN HG2 H 2.6591 0.02 2 224 23 23 GLN HG3 H 2.7540 0.02 2 225 23 23 GLN HE21 H 7.0772 0.02 2 226 23 23 GLN HE22 H 7.9036 0.02 2 227 23 23 GLN CA C 57.5422 0.2 1 228 23 23 GLN CB C 28.2005 0.2 1 229 23 23 GLN CG C 33.7130 0.2 1 230 23 23 GLN N N 112.2920 0.2 1 231 23 23 GLN NE2 N 113.3460 0.2 1 232 24 24 ARG H H 7.3874 0.02 1 233 24 24 ARG HA H 4.3324 0.02 1 234 24 24 ARG HB2 H 1.9019 0.02 2 235 24 24 ARG HB3 H 1.9619 0.02 2 236 24 24 ARG HG2 H 1.6504 0.02 2 237 24 24 ARG HG3 H 1.7667 0.02 2 238 24 24 ARG HD2 H 3.2194 0.02 2 239 24 24 ARG HE H 7.2500 0.02 1 240 24 24 ARG CA C 57.1618 0.2 1 241 24 24 ARG CB C 31.6326 0.2 1 242 24 24 ARG CG C 27.6765 0.2 1 243 24 24 ARG CD C 43.4908 0.2 1 244 24 24 ARG N N 116.6386 0.2 1 245 24 24 ARG NE N 84.5400 0.2 1 246 25 25 ASN H H 8.1641 0.02 1 247 25 25 ASN HA H 4.4642 0.02 1 248 25 25 ASN HB2 H 2.7550 0.02 2 249 25 25 ASN HB3 H 2.7137 0.02 2 250 25 25 ASN HD21 H 6.6170 0.02 2 251 25 25 ASN HD22 H 7.5090 0.02 2 252 25 25 ASN CA C 53.9134 0.2 1 253 25 25 ASN CB C 38.4651 0.2 1 254 25 25 ASN N N 118.9591 0.2 1 255 25 25 ASN ND2 N 108.6260 0.2 1 256 26 26 ARG H H 8.4133 0.02 1 257 26 26 ARG HA H 3.8001 0.02 1 258 26 26 ARG HB2 H 1.2760 0.02 2 259 26 26 ARG HB3 H 0.9018 0.02 2 260 26 26 ARG HG2 H 0.9430 0.02 2 261 26 26 ARG HG3 H -0.2960 0.02 2 262 26 26 ARG HD2 H 1.5900 0.02 2 263 26 26 ARG HD3 H 1.6600 0.02 2 264 26 26 ARG HE H 6.3400 0.02 1 265 26 26 ARG CA C 57.7467 0.2 1 266 26 26 ARG CB C 31.1109 0.2 1 267 26 26 ARG CG C 27.4040 0.2 1 268 26 26 ARG CD C 42.6320 0.2 1 269 26 26 ARG N N 121.4639 0.2 1 270 26 26 ARG NE N 83.6250 0.2 1 271 27 27 TYR H H 7.7397 0.02 1 272 27 27 TYR HA H 4.6277 0.02 1 273 27 27 TYR HB2 H 2.5570 0.02 2 274 27 27 TYR HB3 H 3.1053 0.02 2 275 27 27 TYR HD1 H 7.0580 0.02 3 276 27 27 TYR HD2 H 7.0580 0.02 3 277 27 27 TYR HE1 H 6.7840 0.02 3 278 27 27 TYR HE2 H 6.7840 0.02 3 279 27 27 TYR CA C 55.7422 0.2 1 280 27 27 TYR CB C 39.1200 0.2 1 281 27 27 TYR CD1 C 133.4630 0.2 1 282 27 27 TYR CD2 C 133.4630 0.2 1 283 27 27 TYR CE1 C 118.0438 0.2 1 284 27 27 TYR CE2 C 118.0438 0.2 1 285 27 27 TYR N N 114.1838 0.2 1 286 29 29 ASP H H 8.6504 0.02 1 287 29 29 ASP HA H 4.4512 0.02 1 288 29 29 ASP HB2 H 2.8084 0.02 2 289 29 29 ASP HB3 H 3.2183 0.02 2 290 29 29 ASP CA C 52.5503 0.2 1 291 29 29 ASP CB C 40.5199 0.2 1 292 29 29 ASP N N 119.1900 0.2 1 293 30 30 MET H H 8.6503 0.02 1 294 30 30 MET HA H 3.8337 0.02 1 295 30 30 MET HB2 H 2.5780 0.02 2 296 30 30 MET HB3 H 2.4300 0.02 2 297 30 30 MET HG2 H 2.0670 0.02 2 298 30 30 MET HG3 H 2.1080 0.02 2 299 30 30 MET HE H 2.0400 0.02 1 300 30 30 MET CA C 60.4279 0.2 1 301 30 30 MET CB C 32.0807 0.2 1 302 30 30 MET CG C 32.1140 0.2 1 303 30 30 MET CE C 17.7300 0.2 1 304 30 30 MET N N 119.1120 0.2 1 305 31 31 SER H H 8.3609 0.02 1 306 31 31 SER HA H 4.2172 0.02 1 307 31 31 SER HB2 H 3.8818 0.02 2 308 31 31 SER CA C 61.7206 0.2 1 309 31 31 SER CB C 62.4307 0.2 1 310 31 31 SER N N 113.2205 0.2 1 311 32 32 THR H H 8.4272 0.02 1 312 32 32 THR HA H 3.9787 0.02 1 313 32 32 THR HB H 4.1505 0.02 1 314 32 32 THR HG2 H 1.1367 0.02 1 315 32 32 THR CA C 67.1160 0.2 1 316 32 32 THR CB C 67.3370 0.2 1 317 32 32 THR CG2 C 20.9417 0.2 1 318 32 32 THR N N 120.7583 0.2 1 319 33 33 ARG H H 8.9201 0.02 1 320 33 33 ARG HA H 3.8500 0.02 1 321 33 33 ARG HB2 H 2.5700 0.02 2 322 33 33 ARG HB3 H 2.4500 0.02 2 323 33 33 ARG HG2 H 2.1000 0.02 2 324 33 33 ARG HE H 9.4100 0.02 1 325 33 33 ARG CA C 61.2260 0.2 1 326 33 33 ARG CB C 32.1582 0.2 1 327 33 33 ARG CG C 29.7000 0.2 1 328 33 33 ARG N N 120.8075 0.2 1 329 33 33 ARG NE N 80.7380 0.2 1 330 34 34 GLU H H 8.5566 0.02 1 331 34 34 GLU HA H 3.9679 0.02 1 332 34 34 GLU HB2 H 2.0239 0.02 2 333 34 34 GLU HB3 H 2.3024 0.02 2 334 34 34 GLU HG2 H 2.5438 0.02 2 335 34 34 GLU HG3 H 2.2051 0.02 2 336 34 34 GLU CA C 59.9422 0.2 1 337 34 34 GLU CB C 29.3783 0.2 1 338 34 34 GLU CG C 36.6855 0.2 1 339 34 34 GLU N N 118.5868 0.2 1 340 35 35 GLU H H 7.6560 0.02 1 341 35 35 GLU HA H 3.9641 0.02 1 342 35 35 GLU HB2 H 2.1587 0.02 2 343 35 35 GLU HB3 H 1.9889 0.02 2 344 35 35 GLU HG2 H 2.0100 0.02 2 345 35 35 GLU HG3 H 2.3000 0.02 2 346 35 35 GLU CA C 59.8000 0.2 1 347 35 35 GLU CB C 29.4100 0.2 1 348 35 35 GLU CG C 36.4000 0.2 1 349 35 35 GLU N N 121.1987 0.2 1 350 36 36 ILE H H 8.4400 0.02 1 351 36 36 ILE HA H 3.6000 0.02 1 352 36 36 ILE HB H 1.8700 0.02 1 353 36 36 ILE HG12 H 1.1500 0.02 2 354 36 36 ILE HG13 H 1.8900 0.02 2 355 36 36 ILE HG2 H 0.9300 0.02 1 356 36 36 ILE HD1 H 0.8290 0.02 1 357 36 36 ILE CA C 64.7300 0.2 1 358 36 36 ILE CB C 38.6200 0.2 1 359 36 36 ILE CG1 C 28.4300 0.2 1 360 36 36 ILE CG2 C 18.4400 0.2 1 361 36 36 ILE CD1 C 14.9430 0.2 1 362 36 36 ILE N N 119.7300 0.2 1 363 37 37 ALA H H 8.5222 0.02 1 364 37 37 ALA HA H 3.6500 0.02 1 365 37 37 ALA HB H 1.3470 0.02 1 366 37 37 ALA CA C 55.7391 0.2 1 367 37 37 ALA CB C 16.9882 0.2 1 368 37 37 ALA N N 124.1469 0.2 1 369 38 38 VAL H H 7.7896 0.02 1 370 38 38 VAL HA H 3.7895 0.02 1 371 38 38 VAL HB H 2.2271 0.02 1 372 38 38 VAL HG1 H 1.1347 0.02 2 373 38 38 VAL HG2 H 0.9436 0.02 2 374 38 38 VAL CA C 66.5691 0.2 1 375 38 38 VAL CB C 31.5954 0.2 1 376 38 38 VAL CG1 C 22.8552 0.2 2 377 38 38 VAL CG2 C 21.1930 0.2 2 378 38 38 VAL N N 118.3859 0.2 1 379 39 39 TRP H H 8.1076 0.02 1 380 39 39 TRP HA H 4.6087 0.02 1 381 39 39 TRP HB2 H 3.3890 0.02 2 382 39 39 TRP HB3 H 3.4688 0.02 2 383 39 39 TRP HD1 H 7.1258 0.02 1 384 39 39 TRP HE1 H 10.2004 0.02 1 385 39 39 TRP HE3 H 7.5600 0.02 1 386 39 39 TRP HZ2 H 7.4443 0.02 1 387 39 39 TRP HZ3 H 7.1069 0.02 1 388 39 39 TRP HH2 H 7.1824 0.02 1 389 39 39 TRP CA C 59.1122 0.2 1 390 39 39 TRP CB C 29.9268 0.2 1 391 39 39 TRP CD1 C 126.3718 0.2 1 392 39 39 TRP CE3 C 120.7339 0.2 1 393 39 39 TRP CZ2 C 114.5909 0.2 1 394 39 39 TRP CZ3 C 121.9522 0.2 1 395 39 39 TRP CH2 C 124.6204 0.2 1 396 39 39 TRP N N 120.2171 0.2 1 397 39 39 TRP NE1 N 128.8106 0.2 1 398 40 40 THR H H 7.9821 0.02 1 399 40 40 THR HA H 4.3594 0.02 1 400 40 40 THR HB H 4.2552 0.02 1 401 40 40 THR HG2 H 1.1997 0.02 1 402 40 40 THR CA C 61.6984 0.2 1 403 40 40 THR CB C 71.0704 0.2 1 404 40 40 THR CG2 C 22.4589 0.2 1 405 40 40 THR N N 104.6757 0.2 1 406 41 41 ASN H H 7.9136 0.02 1 407 41 41 ASN HA H 4.5076 0.02 1 408 41 41 ASN HB2 H 3.2306 0.02 2 409 41 41 ASN HB3 H 2.8574 0.02 2 410 41 41 ASN HD21 H 6.8615 0.02 2 411 41 41 ASN HD22 H 7.5013 0.02 2 412 41 41 ASN CA C 54.7858 0.2 1 413 41 41 ASN CB C 37.3724 0.2 1 414 41 41 ASN N N 118.9267 0.2 1 415 41 41 ASN ND2 N 112.1047 0.2 1 416 42 42 LEU H H 8.6521 0.02 1 417 42 42 LEU HA H 5.0252 0.02 1 418 42 42 LEU HB2 H 1.4596 0.02 2 419 42 42 LEU HB3 H 1.6793 0.02 2 420 42 42 LEU HG H 1.6830 0.02 1 421 42 42 LEU HD1 H 0.8930 0.02 2 422 42 42 LEU HD2 H 1.1130 0.02 2 423 42 42 LEU CA C 53.0207 0.2 1 424 42 42 LEU CB C 46.9927 0.2 1 425 42 42 LEU CG C 27.0300 0.2 1 426 42 42 LEU CD1 C 26.0070 0.2 2 427 42 42 LEU CD2 C 23.9090 0.2 2 428 42 42 LEU N N 119.9961 0.2 1 429 43 43 THR H H 7.0648 0.02 1 430 43 43 THR HA H 4.6949 0.02 1 431 43 43 THR HB H 4.7112 0.02 1 432 43 43 THR HG2 H 1.3336 0.02 1 433 43 43 THR CA C 59.3912 0.2 1 434 43 43 THR CB C 71.5571 0.2 1 435 43 43 THR CG2 C 22.2956 0.2 1 436 43 43 THR N N 106.5212 0.2 1 437 44 44 GLU H H 9.4649 0.02 1 438 44 44 GLU HA H 3.6062 0.02 1 439 44 44 GLU HB2 H 1.9500 0.02 2 440 44 44 GLU HB3 H 2.3340 0.02 2 441 44 44 GLU HG2 H 2.6640 0.02 2 442 44 44 GLU HG3 H 2.1180 0.02 2 443 44 44 GLU CA C 61.5531 0.2 1 444 44 44 GLU CB C 28.4470 0.2 1 445 44 44 GLU CG C 37.4120 0.2 1 446 44 44 GLU N N 124.0186 0.2 1 447 45 45 ALA H H 8.4300 0.02 1 448 45 45 ALA HA H 3.9948 0.02 1 449 45 45 ALA HB H 1.4730 0.02 1 450 45 45 ALA CA C 55.6450 0.2 1 451 45 45 ALA CB C 18.6390 0.2 1 452 45 45 ALA N N 119.6470 0.2 1 453 46 46 ARG H H 7.6318 0.02 1 454 46 46 ARG HA H 4.3088 0.02 1 455 46 46 ARG HB2 H 2.1410 0.02 2 456 46 46 ARG HB3 H 2.2896 0.02 2 457 46 46 ARG HG2 H 1.9681 0.02 2 458 46 46 ARG HG3 H 2.1313 0.02 2 459 46 46 ARG HD2 H 3.3840 0.02 2 460 46 46 ARG HD3 H 3.4420 0.02 2 461 46 46 ARG HE H 7.4230 0.02 1 462 46 46 ARG CA C 59.0800 0.2 1 463 46 46 ARG CB C 31.7498 0.2 1 464 46 46 ARG CG C 27.9324 0.2 1 465 46 46 ARG CD C 43.4830 0.2 1 466 46 46 ARG N N 116.7254 0.2 1 467 46 46 ARG NE N 85.7160 0.2 1 468 47 47 VAL H H 7.9702 0.02 1 469 47 47 VAL HA H 3.7590 0.02 1 470 47 47 VAL HB H 2.4301 0.02 1 471 47 47 VAL HG1 H 1.0353 0.02 2 472 47 47 VAL HG2 H 1.1566 0.02 2 473 47 47 VAL CA C 67.2482 0.2 1 474 47 47 VAL CB C 32.6212 0.2 1 475 47 47 VAL CG1 C 23.3383 0.2 2 476 47 47 VAL CG2 C 22.1831 0.2 2 477 47 47 VAL N N 119.6923 0.2 1 478 48 48 ARG H H 9.4101 0.02 1 479 48 48 ARG HA H 3.8932 0.02 1 480 48 48 ARG HB2 H 2.1277 0.02 2 481 48 48 ARG HB3 H 2.2464 0.02 2 482 48 48 ARG HG2 H 1.5485 0.02 2 483 48 48 ARG HG3 H 1.7401 0.02 2 484 48 48 ARG HD2 H 3.3503 0.02 2 485 48 48 ARG HD3 H 3.4349 0.02 2 486 48 48 ARG HE H 8.2800 0.02 1 487 48 48 ARG CA C 60.7627 0.2 1 488 48 48 ARG CB C 30.5244 0.2 1 489 48 48 ARG CG C 25.9730 0.2 1 490 48 48 ARG CD C 43.4115 0.2 1 491 48 48 ARG N N 121.6223 0.2 1 492 48 48 ARG NE N 82.4360 0.2 1 493 49 49 VAL H H 8.1906 0.02 1 494 49 49 VAL HA H 3.6120 0.02 1 495 49 49 VAL HG1 H 1.2063 0.02 2 496 49 49 VAL HG2 H 1.1961 0.02 2 497 49 49 VAL CA C 67.0733 0.2 1 498 49 49 VAL CB C 33.7247 0.2 1 499 49 49 VAL CG1 C 24.3158 0.2 2 500 49 49 VAL CG2 C 22.5507 0.2 2 501 49 49 VAL N N 121.0892 0.2 1 502 50 50 TRP H H 8.4268 0.02 1 503 50 50 TRP HA H 4.8686 0.02 1 504 50 50 TRP HB2 H 3.2669 0.02 2 505 50 50 TRP HB3 H 3.4646 0.02 2 506 50 50 TRP HD1 H 7.0583 0.02 1 507 50 50 TRP HE1 H 9.3585 0.02 1 508 50 50 TRP HZ2 H 7.1442 0.02 1 509 50 50 TRP HZ3 H 5.5700 0.02 1 510 50 50 TRP HH2 H 6.4169 0.02 1 511 50 50 TRP CA C 62.6058 0.2 1 512 50 50 TRP CB C 28.1982 0.2 1 513 50 50 TRP CD1 C 128.7300 0.2 1 514 50 50 TRP CZ2 C 113.7400 0.2 1 515 50 50 TRP CZ3 C 120.6000 0.2 1 516 50 50 TRP CH2 C 123.0200 0.2 1 517 50 50 TRP N N 122.4889 0.2 1 518 50 50 TRP NE1 N 129.0350 0.2 1 519 51 51 PHE H H 9.1071 0.02 1 520 51 51 PHE HA H 3.7077 0.02 1 521 51 51 PHE HB2 H 3.2761 0.02 2 522 51 51 PHE HB3 H 3.3023 0.02 2 523 51 51 PHE HD1 H 7.8242 0.02 3 524 51 51 PHE HD2 H 7.8242 0.02 3 525 51 51 PHE HE1 H 7.6100 0.02 3 526 51 51 PHE HE2 H 7.6100 0.02 3 527 51 51 PHE CA C 63.7350 0.2 1 528 51 51 PHE CB C 39.2254 0.2 1 529 51 51 PHE CD1 C 131.9400 0.2 1 530 51 51 PHE CD2 C 131.9400 0.2 1 531 51 51 PHE CE1 C 131.9400 0.2 1 532 51 51 PHE CE2 C 131.9400 0.2 1 533 51 51 PHE N N 118.2171 0.2 1 534 52 52 LYS H H 7.9059 0.02 1 535 52 52 LYS HA H 3.9700 0.02 1 536 52 52 LYS HB2 H 2.0000 0.02 2 537 52 52 LYS HB3 H 2.2000 0.02 2 538 52 52 LYS CA C 60.6340 0.2 1 539 52 52 LYS CB C 33.2040 0.2 1 540 52 52 LYS N N 120.7705 0.2 1 541 53 53 ASN H H 8.6260 0.02 1 542 53 53 ASN HA H 4.5206 0.02 1 543 53 53 ASN HB2 H 2.6233 0.02 2 544 53 53 ASN HB3 H 2.9438 0.02 2 545 53 53 ASN HD21 H 9.1565 0.02 2 546 53 53 ASN HD22 H 8.5562 0.02 2 547 53 53 ASN CA C 56.1372 0.2 1 548 53 53 ASN CB C 37.9169 0.2 1 549 53 53 ASN N N 119.0924 0.2 1 550 53 53 ASN ND2 N 123.6229 0.2 1 551 54 54 ARG H H 8.8491 0.02 1 552 54 54 ARG HA H 3.6626 0.02 1 553 54 54 ARG HB2 H -0.5010 0.02 2 554 54 54 ARG HB3 H 0.6420 0.02 2 555 54 54 ARG HG2 H -0.6060 0.02 2 556 54 54 ARG HG3 H -0.2460 0.02 2 557 54 54 ARG HD2 H 2.4110 0.02 2 558 54 54 ARG HD3 H 2.1590 0.02 2 559 54 54 ARG HE H 9.8000 0.02 1 560 54 54 ARG CA C 56.8987 0.2 1 561 54 54 ARG CB C 27.4029 0.2 1 562 54 54 ARG CG C 24.1820 0.2 1 563 54 54 ARG CD C 40.5100 0.2 1 564 54 54 ARG N N 125.3482 0.2 1 565 54 54 ARG NE N 89.9290 0.2 1 566 55 55 ARG H H 8.6064 0.02 1 567 55 55 ARG HA H 4.2700 0.02 1 568 55 55 ARG HB2 H 2.2484 0.02 2 569 55 55 ARG HG2 H 1.9916 0.02 2 570 55 55 ARG HD2 H 2.6130 0.02 2 571 55 55 ARG HD3 H 2.5800 0.02 2 572 55 55 ARG HE H 7.6936 0.02 1 573 55 55 ARG CA C 61.2868 0.2 1 574 55 55 ARG CB C 31.6497 0.2 1 575 55 55 ARG CD C 43.1860 0.2 1 576 55 55 ARG N N 120.0044 0.2 1 577 55 55 ARG NE N 83.6300 0.2 1 578 56 56 ALA H H 7.2386 0.02 1 579 56 56 ALA HA H 4.3336 0.02 1 580 56 56 ALA HB H 1.6087 0.02 1 581 56 56 ALA CA C 55.5652 0.2 1 582 56 56 ALA CB C 18.0663 0.2 1 583 56 56 ALA N N 121.3726 0.2 1 584 57 57 LYS H H 7.6153 0.02 1 585 57 57 LYS HA H 4.0564 0.02 1 586 57 57 LYS HB2 H 1.8000 0.02 2 587 57 57 LYS HG2 H 1.2390 0.02 2 588 57 57 LYS HG3 H 1.4700 0.02 2 589 57 57 LYS HD2 H 1.4980 0.02 2 590 57 57 LYS HD3 H 1.7020 0.02 2 591 57 57 LYS HE2 H 2.8440 0.02 2 592 57 57 LYS CA C 59.6420 0.2 1 593 57 57 LYS CB C 32.9784 0.2 1 594 57 57 LYS CG C 25.0750 0.2 1 595 57 57 LYS CD C 30.0420 0.2 1 596 57 57 LYS CE C 41.9760 0.2 1 597 57 57 LYS N N 120.1043 0.2 1 598 58 58 TRP H H 8.3737 0.02 1 599 58 58 TRP HA H 4.5324 0.02 1 600 58 58 TRP HB2 H 1.8619 0.02 2 601 58 58 TRP HB3 H 2.0005 0.02 2 602 58 58 TRP HD1 H 7.4718 0.02 1 603 58 58 TRP HE1 H 10.3400 0.02 1 604 58 58 TRP HE3 H 7.6970 0.02 1 605 58 58 TRP HZ2 H 7.4621 0.02 1 606 58 58 TRP HZ3 H 7.1780 0.02 1 607 58 58 TRP HH2 H 7.2473 0.02 1 608 58 58 TRP CA C 60.5769 0.2 1 609 58 58 TRP CB C 29.4999 0.2 1 610 58 58 TRP CD1 C 127.6051 0.2 1 611 58 58 TRP CE3 C 119.7640 0.2 1 612 58 58 TRP CZ2 C 114.6751 0.2 1 613 58 58 TRP CZ3 C 121.9980 0.2 1 614 58 58 TRP CH2 C 124.8600 0.2 1 615 58 58 TRP N N 120.9717 0.2 1 616 58 58 TRP NE1 N 130.2945 0.2 1 617 59 59 ARG H H 8.4262 0.02 1 618 59 59 ARG HA H 3.8570 0.02 1 619 59 59 ARG HB2 H 2.1837 0.02 2 620 59 59 ARG HB3 H 1.9390 0.02 2 621 59 59 ARG HG2 H 1.9988 0.02 2 622 59 59 ARG HG3 H 2.1573 0.02 2 623 59 59 ARG HD2 H 3.5889 0.02 2 624 59 59 ARG HD3 H 3.3296 0.02 2 625 59 59 ARG HE H 7.5109 0.02 1 626 59 59 ARG CA C 59.6546 0.2 1 627 59 59 ARG CB C 31.4543 0.2 1 628 59 59 ARG CG C 29.3580 0.2 1 629 59 59 ARG CD C 44.1232 0.2 1 630 59 59 ARG N N 117.5978 0.2 1 631 59 59 ARG NE N 85.9296 0.2 1 632 60 60 LYS H H 7.7324 0.02 1 633 60 60 LYS HA H 4.1998 0.02 1 634 60 60 LYS HB2 H 1.9494 0.02 2 635 60 60 LYS HG2 H 1.5140 0.02 2 636 60 60 LYS HG3 H 1.6190 0.02 2 637 60 60 LYS HD2 H 1.7018 0.02 2 638 60 60 LYS HE2 H 3.0000 0.02 2 639 60 60 LYS CA C 57.9237 0.2 1 640 60 60 LYS CB C 33.0096 0.2 1 641 60 60 LYS CG C 25.1507 0.2 1 642 60 60 LYS CD C 29.0572 0.2 1 643 60 60 LYS CE C 42.1770 0.2 1 644 60 60 LYS N N 118.0000 0.2 1 645 61 61 ARG H H 7.9857 0.02 1 646 61 61 ARG HA H 4.3560 0.02 1 647 61 61 ARG HB2 H 1.8243 0.02 2 648 61 61 ARG HB3 H 1.8869 0.02 2 649 61 61 ARG HG2 H 1.6191 0.02 2 650 61 61 ARG HG3 H 1.5978 0.02 2 651 61 61 ARG HD2 H 3.0442 0.02 2 652 61 61 ARG HD3 H 3.1006 0.02 2 653 61 61 ARG HE H 7.5200 0.02 1 654 61 61 ARG CA C 56.3431 0.2 1 655 61 61 ARG CB C 31.0966 0.2 1 656 61 61 ARG CG C 27.0621 0.2 1 657 61 61 ARG CD C 43.1649 0.2 1 658 61 61 ARG N N 116.5801 0.2 1 659 61 61 ARG NE N 87.3300 0.2 1 660 62 62 GLU H H 8.0888 0.02 1 661 62 62 GLU HA H 3.9776 0.02 1 662 62 62 GLU HB2 H 1.8061 0.02 2 663 62 62 GLU HG2 H 2.0130 0.02 2 664 62 62 GLU CA C 56.8002 0.2 1 665 62 62 GLU CB C 30.1218 0.2 1 666 62 62 GLU CG C 36.6580 0.2 1 667 62 62 GLU N N 119.4444 0.2 1 668 63 63 GLU H H 7.8040 0.02 1 669 63 63 GLU HA H 3.7971 0.02 1 670 63 63 GLU HB2 H 1.7308 0.02 2 671 63 63 GLU HB3 H 1.3746 0.02 2 672 63 63 GLU HG2 H 2.0455 0.02 2 673 63 63 GLU HG3 H 1.8481 0.02 2 674 63 63 GLU CA C 57.4392 0.2 1 675 63 63 GLU CB C 30.0492 0.2 1 676 63 63 GLU CG C 36.4078 0.2 1 677 63 63 GLU N N 120.4179 0.2 1 678 64 64 PHE H H 7.7377 0.02 1 679 64 64 PHE HA H 4.5699 0.02 1 680 64 64 PHE HB2 H 3.0000 0.02 2 681 64 64 PHE HB3 H 3.0213 0.02 2 682 64 64 PHE HD1 H 7.0916 0.02 3 683 64 64 PHE HD2 H 7.0916 0.02 3 684 64 64 PHE HE1 H 7.3200 0.02 3 685 64 64 PHE HE2 H 7.3200 0.02 3 686 64 64 PHE CA C 56.9740 0.2 1 687 64 64 PHE CB C 39.2344 0.2 1 688 64 64 PHE CD1 C 131.6831 0.2 1 689 64 64 PHE CD2 C 131.6831 0.2 1 690 64 64 PHE CE1 C 131.6826 0.2 1 691 64 64 PHE CE2 C 131.6826 0.2 1 692 64 64 PHE N N 118.6904 0.2 1 693 65 65 ILE H H 7.8030 0.02 1 694 65 65 ILE HA H 4.1084 0.02 1 695 65 65 ILE HB H 1.7726 0.02 1 696 65 65 ILE HG12 H 1.0859 0.02 2 697 65 65 ILE HG13 H 1.3768 0.02 2 698 65 65 ILE HG2 H 0.8220 0.02 1 699 65 65 ILE HD1 H 0.8101 0.02 1 700 65 65 ILE CA C 60.9411 0.2 1 701 65 65 ILE CB C 38.5288 0.2 1 702 65 65 ILE CG1 C 27.3232 0.2 1 703 65 65 ILE CG2 C 17.3433 0.2 1 704 65 65 ILE CD1 C 12.6280 0.2 1 705 65 65 ILE N N 123.6899 0.2 1 706 66 66 VAL H H 8.2930 0.02 1 707 66 66 VAL HA H 4.1748 0.02 1 708 66 66 VAL HB H 2.0722 0.02 1 709 66 66 VAL HG2 H 0.9694 0.02 2 710 66 66 VAL CA C 62.2877 0.2 1 711 66 66 VAL CB C 32.8445 0.2 1 712 66 66 VAL CG2 C 21.0486 0.2 2 713 66 66 VAL N N 125.9863 0.2 1 714 67 67 THR H H 8.3366 0.02 1 715 67 67 THR HA H 4.4130 0.02 1 716 67 67 THR HB H 4.2884 0.02 1 717 67 67 THR HG2 H 0.9859 0.02 1 718 67 67 THR CA C 61.3490 0.2 1 719 67 67 THR CB C 69.9992 0.2 1 720 67 67 THR CG2 C 20.8329 0.2 1 721 67 67 THR N N 118.8779 0.2 1 722 68 68 ASP H H 7.9799 0.02 1 723 68 68 ASP HA H 4.4095 0.02 1 724 68 68 ASP HB2 H 2.6710 0.02 2 725 68 68 ASP HB3 H 2.5558 0.02 2 726 68 68 ASP CA C 56.0459 0.2 1 727 68 68 ASP CB C 42.1259 0.2 1 728 68 68 ASP N N 128.2929 0.2 1 stop_ save_