data_17147 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shifts of the Pitx2 Homeodomain ; _BMRB_accession_number 17147 _BMRB_flat_file_name bmr17147.str _Entry_type original _Submission_date 2010-08-24 _Accession_date 2010-08-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 13C and 15N Chemical Shifts of the Pitx2 Homeodomain' 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" 395 "13C chemical shifts" 306 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-24 update BMRB 'update entry citation' 2010-11-09 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17145 'Pitx2 homeodomain R24H mutant' stop_ 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 and a R24H homeodomain mutant.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21052876 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_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 105 _Page_last 107 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Pitx2 homeodomain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Pitx2 homeodomain' $Pitx2_homeodomain 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_homeodomain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pitx2_homeodomain _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_author_seq_code _Residue_label 1 -1 GLY 2 0 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 2015-07-08 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 17452 Pitx2_HD 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Pitx2_homeodomain 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_homeodomain 'recombinant technology' . Escherichia coli Bl21 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_homeodomain 1.5 mM '[U-98% 13C; U-98% 15N]' 'phosphate buffer' 10 mM 'natural abundance' 'sodium sulfate' 150 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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 . 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_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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 0.15 . M pH 7 . 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 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D HNCA' '3D CBCA(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' 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 'Pitx2 homeodomain' _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 0 2 SER HA H 4.4870 0.02 1 2 0 2 SER HB2 H 3.8790 0.02 2 3 0 2 SER C C 174.7360 0.2 1 4 0 2 SER CA C 58.5000 0.2 1 5 0 2 SER CB C 63.9000 0.2 1 6 1 3 GLN H H 8.6700 0.02 1 7 1 3 GLN HA H 4.3210 0.02 1 8 1 3 GLN HB2 H 1.9910 0.02 2 9 1 3 GLN HB3 H 2.0950 0.02 2 10 1 3 GLN HG2 H 2.3710 0.02 2 11 1 3 GLN C C 176.1100 0.2 1 12 1 3 GLN CA C 56.2000 0.2 1 13 1 3 GLN CB C 29.4590 0.2 1 14 1 3 GLN CG C 33.8000 0.2 1 15 1 3 GLN N N 122.5410 0.2 1 16 2 4 ARG H H 8.4700 0.02 1 17 2 4 ARG HA H 4.2880 0.02 1 18 2 4 ARG HB2 H 1.8280 0.02 2 19 2 4 ARG HB3 H 1.7770 0.02 2 20 2 4 ARG HD2 H 3.1820 0.02 2 21 2 4 ARG HG2 H 1.5960 0.02 2 22 2 4 ARG HG3 H 1.6350 0.02 2 23 2 4 ARG C C 176.5030 0.2 1 24 2 4 ARG CA C 56.3320 0.2 1 25 2 4 ARG CB C 30.7010 0.2 1 26 2 4 ARG CD C 43.3020 0.2 1 27 2 4 ARG CG C 27.1590 0.2 1 28 2 4 ARG N N 122.6300 0.2 1 29 3 5 ARG H H 8.4680 0.02 1 30 3 5 ARG HA H 4.3070 0.02 1 31 3 5 ARG HB2 H 1.8160 0.02 2 32 3 5 ARG HD2 H 3.1950 0.02 2 33 3 5 ARG HG2 H 1.6270 0.02 2 34 3 5 ARG C C 176.3660 0.2 1 35 3 5 ARG CA C 56.3160 0.2 1 36 3 5 ARG CB C 30.7070 0.2 1 37 3 5 ARG CD C 43.3230 0.2 1 38 3 5 ARG CG C 27.1550 0.2 1 39 3 5 ARG N N 122.4430 0.2 1 40 4 6 GLN H H 8.5140 0.02 1 41 4 6 GLN HA H 4.3400 0.02 1 42 4 6 GLN HB2 H 2.1030 0.02 2 43 4 6 GLN HB3 H 2.0050 0.02 2 44 4 6 GLN HE21 H 7.5930 0.02 2 45 4 6 GLN HE22 H 6.8620 0.02 2 46 4 6 GLN HG2 H 2.3910 0.02 2 47 4 6 GLN C C 176.0480 0.2 1 48 4 6 GLN CA C 55.9320 0.2 1 49 4 6 GLN CB C 29.5380 0.2 1 50 4 6 GLN CG C 33.9130 0.2 1 51 4 6 GLN N N 121.9500 0.2 1 52 4 6 GLN NE2 N 112.6900 0.2 1 53 5 7 ARG H H 8.5200 0.02 1 54 5 7 ARG HA H 4.3610 0.02 1 55 5 7 ARG HB2 H 1.8280 0.02 2 56 5 7 ARG HD2 H 3.1820 0.02 2 57 5 7 ARG HG2 H 1.6360 0.02 2 58 5 7 ARG C C 176.3690 0.2 1 59 5 7 ARG CA C 56.2100 0.2 1 60 5 7 ARG CB C 30.7890 0.2 1 61 5 7 ARG CD C 43.3020 0.2 1 62 5 7 ARG CG C 27.2500 0.2 1 63 5 7 ARG N N 122.7290 0.2 1 64 6 8 THR H H 8.2550 0.02 1 65 6 8 THR HA H 4.2050 0.02 1 66 6 8 THR HB H 4.0400 0.02 1 67 6 8 THR HG2 H 1.0550 0.02 1 68 6 8 THR C C 173.9820 0.2 1 69 6 8 THR CA C 62.0000 0.2 1 70 6 8 THR CB C 69.7000 0.2 1 71 6 8 THR CG2 C 21.6000 0.2 1 72 6 8 THR N N 115.2880 0.2 1 73 7 9 HIS H H 8.2730 0.02 1 74 7 9 HIS HA H 4.6270 0.02 1 75 7 9 HIS HB2 H 3.0300 0.02 2 76 7 9 HIS HB3 H 2.9570 0.02 2 77 7 9 HIS HD2 H 6.9680 0.02 1 78 7 9 HIS HE1 H 7.8970 0.02 1 79 7 9 HIS C C 174.7400 0.2 1 80 7 9 HIS CA C 56.0200 0.2 1 81 7 9 HIS CB C 31.1000 0.2 1 82 7 9 HIS CD2 C 119.8740 0.2 1 83 7 9 HIS CE1 C 138.2230 0.2 1 84 7 9 HIS N N 122.4840 0.2 1 85 8 10 PHE H H 8.2480 0.02 1 86 8 10 PHE HA H 4.9450 0.02 1 87 8 10 PHE HB2 H 3.1500 0.02 2 88 8 10 PHE HB3 H 2.7780 0.02 2 89 8 10 PHE HD1 H 7.1950 0.02 3 90 8 10 PHE HD2 H 7.1950 0.02 3 91 8 10 PHE HE1 H 7.2768 0.02 3 92 8 10 PHE HZ H 7.4300 0.02 1 93 8 10 PHE C C 176.4880 0.2 1 94 8 10 PHE CA C 56.9790 0.2 1 95 8 10 PHE CB C 41.5200 0.2 1 96 8 10 PHE CD1 C 131.6640 0.2 1 97 8 10 PHE CD2 C 131.6640 0.2 1 98 8 10 PHE CE1 C 131.2900 0.2 1 99 8 10 PHE CZ C 129.3090 0.2 1 100 8 10 PHE N N 121.0950 0.2 1 101 9 11 THR H H 9.0840 0.02 1 102 9 11 THR HA H 4.5410 0.02 1 103 9 11 THR HB H 4.8400 0.02 1 104 9 11 THR HG2 H 1.3270 0.02 1 105 9 11 THR C C 175.5440 0.2 1 106 9 11 THR CA C 60.4900 0.2 1 107 9 11 THR CB C 70.9000 0.2 1 108 9 11 THR CG2 C 21.7000 0.2 1 109 9 11 THR N N 113.3490 0.2 1 110 10 12 SER H H 9.1760 0.02 1 111 10 12 SER HA H 4.1660 0.02 1 112 10 12 SER HB2 H 3.9760 0.02 2 113 10 12 SER C C 177.2140 0.2 1 114 10 12 SER CA C 62.1060 0.2 1 115 10 12 SER CB C 62.3050 0.2 1 116 10 12 SER N N 116.7150 0.2 1 117 11 13 GLN H H 8.4140 0.02 1 118 11 13 GLN HA H 4.0400 0.02 1 119 11 13 GLN HB2 H 1.9540 0.02 2 120 11 13 GLN HB3 H 2.1380 0.02 2 121 11 13 GLN HE21 H 6.7690 0.02 2 122 11 13 GLN HE22 H 7.6850 0.02 2 123 11 13 GLN HG2 H 2.4300 0.02 2 124 11 13 GLN C C 178.6770 0.2 1 125 11 13 GLN CA C 59.5000 0.2 1 126 11 13 GLN CB C 28.0550 0.2 1 127 11 13 GLN CG C 33.7030 0.2 1 128 11 13 GLN N N 121.1120 0.2 1 129 11 13 GLN NE2 N 112.0940 0.2 1 130 12 14 GLN H H 7.7720 0.02 1 131 12 14 GLN HA H 3.8500 0.02 1 132 12 14 GLN HB2 H 2.6300 0.02 2 133 12 14 GLN HB3 H 1.5990 0.02 2 134 12 14 GLN HE21 H 7.8120 0.02 2 135 12 14 GLN HE22 H 6.6410 0.02 2 136 12 14 GLN HG2 H 2.6350 0.02 2 137 12 14 GLN C C 177.8430 0.2 1 138 12 14 GLN CA C 59.2820 0.2 1 139 12 14 GLN CB C 28.0950 0.2 1 140 12 14 GLN CG C 34.8620 0.2 1 141 12 14 GLN N N 119.0690 0.2 1 142 12 14 GLN NE2 N 110.5680 0.2 1 143 13 15 LEU H H 8.2280 0.02 1 144 13 15 LEU HA H 3.6070 0.02 1 145 13 15 LEU HB2 H 1.5440 0.02 2 146 13 15 LEU HB3 H 1.8180 0.02 2 147 13 15 LEU HD1 H 0.9360 0.02 2 148 13 15 LEU HD2 H 0.7570 0.02 2 149 13 15 LEU HG H 1.6860 0.02 1 150 13 15 LEU C C 179.0290 0.2 1 151 13 15 LEU CA C 58.0360 0.2 1 152 13 15 LEU CB C 41.5780 0.2 1 153 13 15 LEU CD1 C 25.2090 0.2 2 154 13 15 LEU CD2 C 23.3050 0.2 2 155 13 15 LEU CG C 26.8500 0.2 1 156 13 15 LEU N N 117.1090 0.2 1 157 14 16 GLN H H 8.0540 0.02 1 158 14 16 GLN HA H 3.9870 0.02 1 159 14 16 GLN HB2 H 2.1790 0.02 2 160 14 16 GLN HE21 H 6.8360 0.02 2 161 14 16 GLN HE22 H 7.4470 0.02 2 162 14 16 GLN HG2 H 2.3910 0.02 2 163 14 16 GLN HG3 H 2.4970 0.02 2 164 14 16 GLN C C 179.1000 0.2 1 165 14 16 GLN CA C 59.1000 0.2 1 166 14 16 GLN CB C 28.5000 0.2 1 167 14 16 GLN CG C 34.0000 0.2 1 168 14 16 GLN N N 118.0780 0.2 1 169 14 16 GLN NE2 N 111.6940 0.2 1 170 15 17 GLU H H 7.7150 0.02 1 171 15 17 GLU HA H 4.1740 0.02 1 172 15 17 GLU HB2 H 2.0190 0.02 2 173 15 17 GLU HB3 H 1.8590 0.02 2 174 15 17 GLU HG2 H 2.2960 0.02 2 175 15 17 GLU HG3 H 2.2580 0.02 2 176 15 17 GLU C C 179.9120 0.2 1 177 15 17 GLU CA C 58.5700 0.2 1 178 15 17 GLU CB C 29.5640 0.2 1 179 15 17 GLU CG C 35.7530 0.2 1 180 15 17 GLU N N 120.0670 0.2 1 181 16 18 LEU H H 8.3730 0.02 1 182 16 18 LEU HA H 3.5570 0.02 1 183 16 18 LEU HB2 H -1.0650 0.02 2 184 16 18 LEU HB3 H 0.5310 0.02 2 185 16 18 LEU HD1 H -0.6310 0.02 2 186 16 18 LEU HD2 H 0.4260 0.02 2 187 16 18 LEU HG H 1.1850 0.02 1 188 16 18 LEU C C 178.1330 0.2 1 189 16 18 LEU CA C 58.4000 0.2 1 190 16 18 LEU CB C 38.1560 0.2 1 191 16 18 LEU CD1 C 23.6520 0.2 2 192 16 18 LEU CD2 C 22.5290 0.2 2 193 16 18 LEU CG C 26.1470 0.2 1 194 16 18 LEU N N 123.2260 0.2 1 195 17 19 GLU H H 8.0960 0.02 1 196 17 19 GLU HA H 4.3620 0.02 1 197 17 19 GLU HB2 H 1.9480 0.02 2 198 17 19 GLU HB3 H 2.1650 0.02 2 199 17 19 GLU C C 178.9490 0.2 1 200 17 19 GLU CA C 58.9000 0.2 1 201 17 19 GLU CB C 29.0000 0.2 1 202 17 19 GLU CG C 34.4000 0.2 1 203 17 19 GLU N N 119.3710 0.2 1 204 18 20 ALA H H 7.9180 0.02 1 205 18 20 ALA HA H 4.1860 0.02 1 206 18 20 ALA HB H 1.5330 0.02 1 207 18 20 ALA C C 181.4260 0.2 1 208 18 20 ALA CA C 55.1670 0.2 1 209 18 20 ALA CB C 17.8400 0.2 1 210 18 20 ALA N N 120.6200 0.2 1 211 19 21 THR H H 7.9730 0.02 1 212 19 21 THR HA H 4.0670 0.02 1 213 19 21 THR HB H 4.5690 0.02 1 214 19 21 THR HG2 H 1.4780 0.02 1 215 19 21 THR C C 176.1210 0.2 1 216 19 21 THR CA C 67.0160 0.2 1 217 19 21 THR CB C 68.3160 0.2 1 218 19 21 THR CG2 C 21.8040 0.2 1 219 19 21 THR N N 113.7800 0.2 1 220 20 22 PHE H H 8.8110 0.02 1 221 20 22 PHE HA H 4.3950 0.02 1 222 20 22 PHE HB2 H 3.2110 0.02 2 223 20 22 PHE HB3 H 3.3440 0.02 2 224 20 22 PHE HD1 H 7.1720 0.02 3 225 20 22 PHE HE1 H 7.2750 0.02 3 226 20 22 PHE HZ H 7.2600 0.02 1 227 20 22 PHE C C 175.4700 0.2 1 228 20 22 PHE CA C 61.2260 0.2 1 229 20 22 PHE CB C 39.0030 0.2 1 230 20 22 PHE CD1 C 131.8070 0.2 1 231 20 22 PHE CE1 C 131.4690 0.2 1 232 20 22 PHE CZ C 129.8000 0.2 1 233 20 22 PHE N N 125.2630 0.2 1 234 21 23 GLN H H 7.7850 0.02 1 235 21 23 GLN HA H 3.7530 0.02 1 236 21 23 GLN HB2 H 2.0760 0.02 2 237 21 23 GLN HB3 H 2.2350 0.02 2 238 21 23 GLN HE21 H 7.8500 0.02 2 239 21 23 GLN HE22 H 6.9910 0.02 2 240 21 23 GLN HG2 H 2.6450 0.02 2 241 21 23 GLN HG3 H 2.7410 0.02 2 242 21 23 GLN C C 177.3250 0.2 1 243 21 23 GLN CA C 57.4910 0.2 1 244 21 23 GLN CB C 28.1000 0.2 1 245 21 23 GLN CG C 33.6260 0.2 1 246 21 23 GLN N N 111.9800 0.2 1 247 21 23 GLN NE2 N 113.3390 0.2 1 248 22 24 ARG H H 7.3360 0.02 1 249 22 24 ARG HA H 4.3030 0.02 1 250 22 24 ARG HB2 H 1.9240 0.02 2 251 22 24 ARG HD2 H 3.1950 0.02 2 252 22 24 ARG HG2 H 1.7680 0.02 2 253 22 24 ARG HG3 H 1.6470 0.02 2 254 22 24 ARG C C 176.5160 0.2 1 255 22 24 ARG CA C 56.4260 0.2 1 256 22 24 ARG CB C 31.5790 0.2 1 257 22 24 ARG CD C 43.3230 0.2 1 258 22 24 ARG CG C 27.5000 0.2 1 259 22 24 ARG N N 116.4250 0.2 1 260 23 25 ASN H H 8.1580 0.02 1 261 23 25 ASN HA H 4.4720 0.02 1 262 23 25 ASN HB2 H 2.6820 0.02 2 263 23 25 ASN HB3 H 2.7690 0.02 2 264 23 25 ASN HD21 H 7.5380 0.02 2 265 23 25 ASN HD22 H 6.6200 0.02 2 266 23 25 ASN C C 172.9050 0.2 1 267 23 25 ASN CA C 52.7920 0.2 1 268 23 25 ASN CB C 38.3720 0.2 1 269 23 25 ASN CG C 177.3750 0.2 1 270 23 25 ASN N N 119.1900 0.2 1 271 23 25 ASN ND2 N 108.2710 0.2 1 272 24 26 ARG H H 8.3170 0.02 1 273 24 26 ARG HA H 3.7350 0.02 1 274 24 26 ARG HB2 H 0.8850 0.02 2 275 24 26 ARG HB3 H 1.1950 0.02 2 276 24 26 ARG HD2 H 1.7590 0.02 2 277 24 26 ARG HE H 6.3560 0.02 1 278 24 26 ARG HG2 H 0.8810 0.02 2 279 24 26 ARG HG3 H -0.1590 0.02 2 280 24 26 ARG C C 175.4060 0.2 1 281 24 26 ARG CA C 57.4720 0.2 1 282 24 26 ARG CB C 30.9330 0.2 1 283 24 26 ARG CD C 42.6620 0.2 1 284 24 26 ARG CG C 27.3000 0.2 1 285 24 26 ARG N N 121.2950 0.2 1 286 24 26 ARG NE N 84.5550 0.2 1 287 25 27 TYR H H 7.6820 0.02 1 288 25 27 TYR HA H 4.5920 0.02 1 289 25 27 TYR HB2 H 3.1130 0.02 2 290 25 27 TYR HB3 H 2.5870 0.02 2 291 25 27 TYR HD1 H 7.0253 0.02 3 292 25 27 TYR HE1 H 6.8440 0.02 3 293 25 27 TYR CA C 55.2380 0.2 1 294 25 27 TYR CB C 39.3260 0.2 1 295 25 27 TYR CD1 C 133.4800 0.2 1 296 25 27 TYR CE1 C 118.2300 0.2 1 297 25 27 TYR N N 113.7350 0.2 1 298 26 28 PRO HA H 4.4400 0.02 1 299 26 28 PRO HB2 H 1.3600 0.02 2 300 26 28 PRO HB3 H 1.5420 0.02 2 301 26 28 PRO HD2 H 2.9000 0.02 2 302 26 28 PRO HG2 H 1.0020 0.02 2 303 26 28 PRO HG3 H -0.0550 0.02 2 304 26 28 PRO C C 177.5440 0.2 1 305 26 28 PRO CA C 62.9000 0.2 1 306 26 28 PRO CB C 30.9000 0.2 1 307 26 28 PRO CD C 50.5000 0.2 1 308 26 28 PRO CG C 25.8000 0.2 1 309 27 29 ASP H H 8.4330 0.02 1 310 27 29 ASP HA H 4.4380 0.02 1 311 27 29 ASP HB2 H 2.8380 0.02 2 312 27 29 ASP HB3 H 3.2360 0.02 2 313 27 29 ASP C C 175.6460 0.2 1 314 27 29 ASP CA C 52.7920 0.2 1 315 27 29 ASP CB C 40.7000 0.2 1 316 27 29 ASP N N 124.7440 0.2 1 317 28 30 MET H H 8.7290 0.02 1 318 28 30 MET HA H 3.8140 0.02 1 319 28 30 MET HB2 H 2.1210 0.02 2 320 28 30 MET HE H 2.0330 0.02 1 321 28 30 MET HG2 H 2.5600 0.02 2 322 28 30 MET HG3 H 2.4070 0.02 2 323 28 30 MET C C 177.3960 0.2 1 324 28 30 MET CA C 60.5350 0.2 1 325 28 30 MET CB C 32.0220 0.2 1 326 28 30 MET CE C 17.6690 0.2 1 327 28 30 MET CG C 31.9580 0.2 1 328 28 30 MET N N 119.5810 0.2 1 329 29 31 SER H H 8.3840 0.02 1 330 29 31 SER HA H 4.2390 0.02 1 331 29 31 SER HB2 H 3.8970 0.02 2 332 29 31 SER C C 177.5550 0.2 1 333 29 31 SER CA C 61.7790 0.2 1 334 29 31 SER CB C 62.4940 0.2 1 335 29 31 SER N N 113.1700 0.2 1 336 30 32 THR H H 8.3310 0.02 1 337 30 32 THR HA H 4.0030 0.02 1 338 30 32 THR HB H 4.1100 0.02 1 339 30 32 THR HG2 H 1.1440 0.02 1 340 30 32 THR C C 176.5400 0.2 1 341 30 32 THR CA C 67.1000 0.2 1 342 30 32 THR CB C 67.6000 0.2 1 343 30 32 THR CG2 C 21.0970 0.2 1 344 30 32 THR N N 120.5150 0.2 1 345 31 33 ARG H H 9.0380 0.02 1 346 31 33 ARG HA H 3.8460 0.02 1 347 31 33 ARG HB2 H 2.4460 0.02 2 348 31 33 ARG HB3 H 1.5360 0.02 2 349 31 33 ARG HD2 H 2.7280 0.02 2 350 31 33 ARG HD3 H 3.3800 0.02 2 351 31 33 ARG HG2 H 2.1080 0.02 2 352 31 33 ARG HG3 H 0.6080 0.02 2 353 31 33 ARG C C 178.5800 0.2 1 354 31 33 ARG CA C 61.0100 0.2 1 355 31 33 ARG CB C 31.9340 0.2 1 356 31 33 ARG CD C 43.6540 0.2 1 357 31 33 ARG CG C 29.7290 0.2 1 358 31 33 ARG N N 121.0160 0.2 1 359 32 34 GLU H H 8.5600 0.02 1 360 32 34 GLU HA H 3.9460 0.02 1 361 32 34 GLU HB2 H 2.3060 0.02 2 362 32 34 GLU HB3 H 2.0310 0.02 2 363 32 34 GLU HG2 H 2.1970 0.02 2 364 32 34 GLU HG3 H 2.5590 0.02 2 365 32 34 GLU C C 178.7760 0.2 1 366 32 34 GLU CA C 60.0520 0.2 1 367 32 34 GLU CB C 29.3840 0.2 1 368 32 34 GLU CG C 36.8060 0.2 1 369 32 34 GLU N N 118.8270 0.2 1 370 33 35 GLU H H 7.5350 0.02 1 371 33 35 GLU HA H 3.9900 0.02 1 372 33 35 GLU HB2 H 2.2010 0.02 2 373 33 35 GLU HB3 H 2.0270 0.02 2 374 33 35 GLU HG2 H 2.0790 0.02 2 375 33 35 GLU HG3 H 2.3690 0.02 2 376 33 35 GLU C C 178.8290 0.2 1 377 33 35 GLU CA C 59.5740 0.2 1 378 33 35 GLU CB C 29.3630 0.2 1 379 33 35 GLU CG C 36.4310 0.2 1 380 33 35 GLU N N 120.8280 0.2 1 381 34 36 ILE H H 8.4070 0.02 1 382 34 36 ILE HA H 3.5790 0.02 1 383 34 36 ILE HB H 1.8670 0.02 1 384 34 36 ILE HD1 H 0.9150 0.02 1 385 34 36 ILE HG12 H 1.8960 0.02 2 386 34 36 ILE HG13 H 1.1320 0.02 2 387 34 36 ILE HG2 H 0.7970 0.02 1 388 34 36 ILE C C 179.4870 0.2 1 389 34 36 ILE CA C 64.7520 0.2 1 390 34 36 ILE CB C 38.6760 0.2 1 391 34 36 ILE CD1 C 18.4850 0.2 1 392 34 36 ILE CG1 C 28.5250 0.2 1 393 34 36 ILE CG2 C 15.0200 0.2 1 394 34 36 ILE N N 119.9350 0.2 1 395 35 37 ALA H H 8.5600 0.02 1 396 35 37 ALA HA H 3.6430 0.02 1 397 35 37 ALA HB H 1.3420 0.02 1 398 35 37 ALA C C 178.7260 0.2 1 399 35 37 ALA CA C 55.7530 0.2 1 400 35 37 ALA CB C 17.0610 0.2 1 401 35 37 ALA N N 124.1710 0.2 1 402 36 38 VAL H H 7.6890 0.02 1 403 36 38 VAL HA H 3.7880 0.02 1 404 36 38 VAL HB H 2.2390 0.02 1 405 36 38 VAL HG1 H 0.9560 0.02 2 406 36 38 VAL HG2 H 1.1450 0.02 2 407 36 38 VAL C C 179.8700 0.2 1 408 36 38 VAL CA C 66.4730 0.2 1 409 36 38 VAL CB C 31.6900 0.2 1 410 36 38 VAL CG1 C 21.1950 0.2 2 411 36 38 VAL CG2 C 22.7850 0.2 2 412 36 38 VAL N N 117.9570 0.2 1 413 37 39 TRP H H 7.9900 0.02 1 414 37 39 TRP HA H 4.6220 0.02 1 415 37 39 TRP HB2 H 3.4600 0.02 2 416 37 39 TRP HB3 H 3.4000 0.02 2 417 37 39 TRP HD1 H 7.1400 0.02 1 418 37 39 TRP HE1 H 10.2100 0.02 1 419 37 39 TRP HE3 H 7.5500 0.02 1 420 37 39 TRP HH2 H 7.1550 0.02 1 421 37 39 TRP HZ2 H 7.4350 0.02 1 422 37 39 TRP HZ3 H 7.0810 0.02 1 423 37 39 TRP C C 177.9450 0.2 1 424 37 39 TRP CA C 59.1840 0.2 1 425 37 39 TRP CB C 29.6640 0.2 1 426 37 39 TRP CD1 C 126.6000 0.2 1 427 37 39 TRP CE3 C 121.0000 0.2 1 428 37 39 TRP CH2 C 124.5400 0.2 1 429 37 39 TRP CZ2 C 114.6100 0.2 1 430 37 39 TRP CZ3 C 121.8900 0.2 1 431 37 39 TRP N N 119.7830 0.2 1 432 37 39 TRP NE1 N 129.0570 0.2 1 433 38 40 THR H H 7.9540 0.02 1 434 38 40 THR HA H 3.6180 0.02 1 435 38 40 THR HB H 4.1960 0.02 1 436 38 40 THR HG2 H 1.1300 0.02 1 437 38 40 THR C C 175.0100 0.2 1 438 38 40 THR CA C 61.6160 0.2 1 439 38 40 THR CB C 71.3350 0.2 1 440 38 40 THR CG2 C 22.4040 0.2 1 441 38 40 THR N N 105.0960 0.2 1 442 39 41 ASN H H 7.8830 0.02 1 443 39 41 ASN HA H 4.4940 0.02 1 444 39 41 ASN HB2 H 3.2070 0.02 2 445 39 41 ASN HB3 H 2.8400 0.02 2 446 39 41 ASN HD21 H 6.8510 0.02 2 447 39 41 ASN HD22 H 7.4940 0.02 2 448 39 41 ASN C C 174.0060 0.2 1 449 39 41 ASN CA C 54.8300 0.2 1 450 39 41 ASN CB C 37.3160 0.2 1 451 39 41 ASN N N 118.8690 0.2 1 452 39 41 ASN ND2 N 112.1500 0.2 1 453 40 42 LEU H H 8.4930 0.02 1 454 40 42 LEU HA H 4.9070 0.02 1 455 40 42 LEU HB2 H 1.3610 0.02 2 456 40 42 LEU HB3 H 1.6220 0.02 2 457 40 42 LEU HD1 H 0.9340 0.02 2 458 40 42 LEU HD2 H 0.7780 0.02 2 459 40 42 LEU HG H 1.3400 0.02 1 460 40 42 LEU C C 175.7410 0.2 1 461 40 42 LEU CA C 53.0310 0.2 1 462 40 42 LEU CB C 46.8000 0.2 1 463 40 42 LEU CD1 C 24.0850 0.2 2 464 40 42 LEU CD2 C 26.1140 0.2 2 465 40 42 LEU N N 119.7810 0.2 1 466 41 43 THR H H 6.9920 0.02 1 467 41 43 THR HA H 4.6260 0.02 1 468 41 43 THR HB H 4.8340 0.02 1 469 41 43 THR HG2 H 1.2889 0.02 1 470 41 43 THR C C 175.8240 0.2 1 471 41 43 THR CA C 59.2430 0.2 1 472 41 43 THR CB C 71.2000 0.2 1 473 41 43 THR CG2 C 22.2564 0.2 1 474 41 43 THR N N 106.5920 0.2 1 475 42 44 GLU H H 9.4570 0.02 1 476 42 44 GLU HA H 3.5970 0.02 1 477 42 44 GLU HB2 H 2.3500 0.02 2 478 42 44 GLU HB3 H 1.8980 0.02 2 479 42 44 GLU HG2 H 2.0780 0.02 2 480 42 44 GLU HG3 H 2.6070 0.02 2 481 42 44 GLU C C 177.8630 0.2 1 482 42 44 GLU CA C 61.6870 0.2 1 483 42 44 GLU CB C 28.5790 0.2 1 484 42 44 GLU CG C 37.3500 0.2 1 485 42 44 GLU N N 124.3540 0.2 1 486 43 45 ALA H H 8.4570 0.02 1 487 43 45 ALA HA H 3.9520 0.02 1 488 43 45 ALA HB H 1.4550 0.02 1 489 43 45 ALA C C 180.5580 0.2 1 490 43 45 ALA CA C 55.6560 0.2 1 491 43 45 ALA CB C 18.4050 0.2 1 492 43 45 ALA N N 119.6330 0.2 1 493 44 46 ARG H H 7.6880 0.02 1 494 44 46 ARG HA H 4.2460 0.02 1 495 44 46 ARG HB2 H 1.9900 0.02 2 496 44 46 ARG HB3 H 2.0910 0.02 2 497 44 46 ARG HD2 H 3.2730 0.02 2 498 44 46 ARG HD3 H 3.1730 0.02 2 499 44 46 ARG HG2 H 1.7950 0.02 2 500 44 46 ARG HG3 H 1.9310 0.02 2 501 44 46 ARG C C 179.7960 0.2 1 502 44 46 ARG CA C 58.9680 0.2 1 503 44 46 ARG CB C 30.8300 0.2 1 504 44 46 ARG CD C 43.2000 0.2 1 505 44 46 ARG CG C 27.7620 0.2 1 506 44 46 ARG N N 117.1530 0.2 1 507 45 47 VAL H H 8.1810 0.02 1 508 45 47 VAL HA H 3.7330 0.02 1 509 45 47 VAL HB H 2.4270 0.02 1 510 45 47 VAL HG1 H 1.1500 0.02 2 511 45 47 VAL HG2 H 1.0350 0.02 2 512 45 47 VAL C C 177.4740 0.2 1 513 45 47 VAL CA C 67.5180 0.2 1 514 45 47 VAL CB C 32.4670 0.2 1 515 45 47 VAL CG1 C 22.4280 0.2 2 516 45 47 VAL CG2 C 23.7700 0.2 2 517 45 47 VAL N N 120.9750 0.2 1 518 46 48 ARG H H 9.3040 0.02 1 519 46 48 ARG HA H 3.9260 0.02 1 520 46 48 ARG HB2 H 2.2360 0.02 2 521 46 48 ARG HB3 H 2.0980 0.02 2 522 46 48 ARG HD2 H 3.3060 0.02 2 523 46 48 ARG HE H 9.4070 0.02 1 524 46 48 ARG HG2 H 1.5320 0.02 2 525 46 48 ARG HG3 H 1.6700 0.02 2 526 46 48 ARG C C 179.3780 0.2 1 527 46 48 ARG CA C 60.7170 0.2 1 528 46 48 ARG CB C 30.5760 0.2 1 529 46 48 ARG CD C 43.7500 0.2 1 530 46 48 ARG CG C 26.1870 0.2 1 531 46 48 ARG N N 120.9150 0.2 1 532 46 48 ARG NE N 81.0250 0.2 1 533 47 49 VAL H H 7.9020 0.02 1 534 47 49 VAL HA H 3.7520 0.02 1 535 47 49 VAL HB H 2.2380 0.02 1 536 47 49 VAL HG1 H 1.1904 0.02 2 537 47 49 VAL HG2 H 1.0848 0.02 2 538 47 49 VAL C C 177.2570 0.2 1 539 47 49 VAL CA C 66.5000 0.2 1 540 47 49 VAL CB C 32.2910 0.2 1 541 47 49 VAL CG1 C 23.3050 0.2 2 542 47 49 VAL CG2 C 21.3543 0.2 2 543 47 49 VAL N N 119.1650 0.2 1 544 48 50 TRP H H 8.3860 0.02 1 545 48 50 TRP HA H 4.0060 0.02 1 546 48 50 TRP HB2 H 3.4700 0.02 2 547 48 50 TRP HB3 H 3.2770 0.02 2 548 48 50 TRP HD1 H 6.6000 0.02 1 549 48 50 TRP HE1 H 9.1920 0.02 1 550 48 50 TRP HE3 H 5.5000 0.02 1 551 48 50 TRP HH2 H 6.4500 0.02 1 552 48 50 TRP HZ2 H 7.1570 0.02 1 553 48 50 TRP HZ3 H 6.5100 0.02 1 554 48 50 TRP C C 179.7900 0.2 1 555 48 50 TRP CA C 63.5590 0.2 1 556 48 50 TRP CB C 28.6540 0.2 1 557 48 50 TRP CD1 C 127.0000 0.2 1 558 48 50 TRP CH2 C 123.4500 0.2 1 559 48 50 TRP CZ2 C 113.8840 0.2 1 560 48 50 TRP N N 121.9670 0.2 1 561 48 50 TRP NE1 N 128.1790 0.2 1 562 49 51 PHE H H 8.9790 0.02 1 563 49 51 PHE HA H 3.7240 0.02 1 564 49 51 PHE HB2 H 3.2740 0.02 2 565 49 51 PHE HD1 H 7.7815 0.02 3 566 49 51 PHE HE1 H 7.5874 0.02 3 567 49 51 PHE HZ H 7.4310 0.02 1 568 49 51 PHE C C 177.7400 0.2 1 569 49 51 PHE CA C 63.7630 0.2 1 570 49 51 PHE CB C 39.2660 0.2 1 571 49 51 PHE CD1 C 132.0400 0.2 1 572 49 51 PHE CE1 C 132.0400 0.2 1 573 49 51 PHE CZ C 129.9800 0.2 1 574 49 51 PHE N N 117.7830 0.2 1 575 50 52 LYS H H 7.9370 0.02 1 576 50 52 LYS HA H 3.9820 0.02 1 577 50 52 LYS HB2 H 2.0460 0.02 2 578 50 52 LYS HB3 H 1.9640 0.02 2 579 50 52 LYS HD2 H 1.7840 0.02 2 580 50 52 LYS HD3 H 1.7170 0.02 2 581 50 52 LYS HE2 H 3.0460 0.02 2 582 50 52 LYS HG2 H 1.7130 0.02 2 583 50 52 LYS HG3 H 1.4780 0.02 2 584 50 52 LYS C C 179.9200 0.2 1 585 50 52 LYS CA C 60.5150 0.2 1 586 50 52 LYS CB C 32.4750 0.2 1 587 50 52 LYS CD C 29.6580 0.2 1 588 50 52 LYS CE C 42.0290 0.2 1 589 50 52 LYS CG C 24.9170 0.2 1 590 50 52 LYS N N 120.3100 0.2 1 591 51 53 ASN H H 8.2850 0.02 1 592 51 53 ASN HA H 4.3590 0.02 1 593 51 53 ASN HB2 H 2.5010 0.02 2 594 51 53 ASN HB3 H 2.6620 0.02 2 595 51 53 ASN HD21 H 7.5100 0.02 2 596 51 53 ASN HD22 H 6.9730 0.02 2 597 51 53 ASN C C 177.5490 0.2 1 598 51 53 ASN CA C 55.5550 0.2 1 599 51 53 ASN CB C 37.7900 0.2 1 600 51 53 ASN N N 119.1550 0.2 1 601 51 53 ASN ND2 N 112.7580 0.2 1 602 52 54 ARG H H 8.4530 0.02 1 603 52 54 ARG HA H 3.5120 0.02 1 604 52 54 ARG HB2 H -0.5440 0.02 2 605 52 54 ARG HB3 H 0.6860 0.02 2 606 52 54 ARG HD2 H 2.4190 0.02 2 607 52 54 ARG HD3 H 2.0840 0.02 2 608 52 54 ARG HE H 9.8919 0.02 1 609 52 54 ARG HG2 H -0.6120 0.02 2 610 52 54 ARG HG3 H -0.2250 0.02 2 611 52 54 ARG C C 179.9650 0.2 1 612 52 54 ARG CA C 56.4710 0.2 1 613 52 54 ARG CB C 27.7710 0.2 1 614 52 54 ARG CD C 40.4420 0.2 1 615 52 54 ARG CG C 24.1010 0.2 1 616 52 54 ARG N N 124.0650 0.2 1 617 52 54 ARG NE N 89.4890 0.2 1 618 53 55 ARG H H 8.4030 0.02 1 619 53 55 ARG HA H 4.2780 0.02 1 620 53 55 ARG HB2 H 2.3500 0.02 2 621 53 55 ARG HD2 H 2.7190 0.02 2 622 53 55 ARG HD3 H 2.7460 0.02 2 623 53 55 ARG HG2 H 1.8940 0.02 2 624 53 55 ARG HG3 H 1.9350 0.02 2 625 53 55 ARG C C 178.1570 0.2 1 626 53 55 ARG CA C 60.8850 0.2 1 627 53 55 ARG CB C 31.6000 0.2 1 628 53 55 ARG CD C 43.9110 0.2 1 629 53 55 ARG CG C 31.5850 0.2 1 630 53 55 ARG N N 119.6250 0.2 1 631 54 56 ALA H H 7.4760 0.02 1 632 54 56 ALA HA H 4.1870 0.02 1 633 54 56 ALA HB H 1.5320 0.02 1 634 54 56 ALA C C 179.8940 0.2 1 635 54 56 ALA CA C 55.1670 0.2 1 636 54 56 ALA CB C 17.7100 0.2 1 637 54 56 ALA N N 121.5920 0.2 1 638 55 57 LYS H H 7.4480 0.02 1 639 55 57 LYS HA H 4.0240 0.02 1 640 55 57 LYS HB2 H 1.7770 0.02 2 641 55 57 LYS HD2 H 1.5140 0.02 2 642 55 57 LYS HE2 H 2.8430 0.02 2 643 55 57 LYS HG2 H 1.3010 0.02 2 644 55 57 LYS HG3 H 1.4380 0.02 2 645 55 57 LYS C C 178.1770 0.2 1 646 55 57 LYS CA C 58.8800 0.2 1 647 55 57 LYS CB C 32.7280 0.2 1 648 55 57 LYS CD C 29.3880 0.2 1 649 55 57 LYS CE C 42.0210 0.2 1 650 55 57 LYS CG C 24.9370 0.2 1 651 55 57 LYS N N 118.3450 0.2 1 652 56 58 TRP H H 8.0820 0.02 1 653 56 58 TRP HA H 4.6170 0.02 1 654 56 58 TRP HB2 H 3.7750 0.02 2 655 56 58 TRP HB3 H 3.3700 0.02 2 656 56 58 TRP HD1 H 7.4710 0.02 1 657 56 58 TRP HE1 H 10.3110 0.02 1 658 56 58 TRP HE3 H 7.6850 0.02 1 659 56 58 TRP HH2 H 7.2830 0.02 1 660 56 58 TRP HZ2 H 7.4900 0.02 1 661 56 58 TRP HZ3 H 7.1710 0.02 1 662 56 58 TRP C C 177.7070 0.2 1 663 56 58 TRP CA C 59.3260 0.2 1 664 56 58 TRP CB C 29.4280 0.2 1 665 56 58 TRP CD1 C 127.4320 0.2 1 666 56 58 TRP CE3 C 119.8500 0.2 1 667 56 58 TRP CH2 C 124.7500 0.2 1 668 56 58 TRP CZ2 C 114.8500 0.2 1 669 56 58 TRP CZ3 C 121.8000 0.2 1 670 56 58 TRP N N 121.3380 0.2 1 671 56 58 TRP NE1 N 130.5870 0.2 1 672 57 59 ARG H H 8.3250 0.02 1 673 57 59 ARG HA H 3.7750 0.02 1 674 57 59 ARG HB2 H 1.8390 0.02 2 675 57 59 ARG HD2 H 3.2000 0.02 2 676 57 59 ARG HG2 H 1.5590 0.02 2 677 57 59 ARG HG3 H 1.8500 0.02 2 678 57 59 ARG C C 177.3830 0.2 1 679 57 59 ARG CA C 58.1000 0.2 1 680 57 59 ARG CB C 30.7340 0.2 1 681 57 59 ARG CD C 43.5370 0.2 1 682 57 59 ARG CG C 28.3100 0.2 1 683 57 59 ARG N N 118.4720 0.2 1 684 58 60 LYS H H 7.6070 0.02 1 685 58 60 LYS HA H 4.1550 0.02 1 686 58 60 LYS HB2 H 1.7960 0.02 2 687 58 60 LYS HB3 H 1.8950 0.02 2 688 58 60 LYS HD2 H 1.6870 0.02 2 689 58 60 LYS HE2 H 2.9650 0.02 2 690 58 60 LYS HG2 H 1.4280 0.02 2 691 58 60 LYS HG3 H 1.5160 0.02 2 692 58 60 LYS C C 177.0210 0.2 1 693 58 60 LYS CA C 57.1430 0.2 1 694 58 60 LYS CB C 32.6670 0.2 1 695 58 60 LYS CD C 29.2040 0.2 1 696 58 60 LYS CE C 42.1340 0.2 1 697 58 60 LYS CG C 24.9110 0.2 1 698 58 60 LYS N N 118.7360 0.2 1 699 59 61 ARG H H 7.8850 0.02 1 700 59 61 ARG HA H 4.2200 0.02 1 701 59 61 ARG HB2 H 1.8430 0.02 2 702 59 61 ARG HD2 H 3.0400 0.02 2 703 59 61 ARG HD3 H 3.0810 0.02 2 704 59 61 ARG HG2 H 1.5680 0.02 2 705 59 61 ARG C C 176.5340 0.2 1 706 59 61 ARG CA C 56.3510 0.2 1 707 59 61 ARG CB C 30.3330 0.2 1 708 59 61 ARG CD C 43.2000 0.2 1 709 59 61 ARG CG C 26.9920 0.2 1 710 59 61 ARG N N 118.9710 0.2 1 711 60 62 GLU H H 8.1900 0.02 1 712 60 62 GLU HA H 4.1270 0.02 1 713 60 62 GLU HB2 H 1.7530 0.02 2 714 60 62 GLU HB3 H 1.8720 0.02 2 715 60 62 GLU HG2 H 2.0150 0.02 2 716 60 62 GLU C C 176.4410 0.2 1 717 60 62 GLU CA C 56.7960 0.2 1 718 60 62 GLU CB C 30.1270 0.2 1 719 60 62 GLU CG C 36.4000 0.2 1 720 60 62 GLU N N 120.1440 0.2 1 721 61 63 GLU H H 8.0840 0.02 1 722 61 63 GLU HA H 4.0770 0.02 1 723 61 63 GLU HB2 H 1.7530 0.02 2 724 61 63 GLU HB3 H 1.8720 0.02 2 725 61 63 GLU HG2 H 2.0150 0.02 2 726 61 63 GLU HG3 H 2.1360 0.02 2 727 61 63 GLU C C 175.8980 0.2 1 728 61 63 GLU CA C 56.8730 0.2 1 729 61 63 GLU CB C 30.2490 0.2 1 730 61 63 GLU CG C 36.3440 0.2 1 731 61 63 GLU N N 120.5320 0.2 1 732 62 64 PHE H H 8.0100 0.02 1 733 62 64 PHE HA H 4.6140 0.02 1 734 62 64 PHE HB2 H 3.1060 0.02 2 735 62 64 PHE HB3 H 2.9780 0.02 2 736 62 64 PHE C C 175.0860 0.2 1 737 62 64 PHE CA C 57.4470 0.2 1 738 62 64 PHE CB C 39.4950 0.2 1 739 62 64 PHE N N 120.3050 0.2 1 740 63 65 ILE H H 7.9240 0.02 1 741 63 65 ILE HA H 4.1410 0.02 1 742 63 65 ILE HB H 1.7670 0.02 1 743 63 65 ILE HD1 H 0.8190 0.02 1 744 63 65 ILE HG12 H 1.1220 0.02 2 745 63 65 ILE HG13 H 1.4260 0.02 2 746 63 65 ILE HG2 H 0.8310 0.02 1 747 63 65 ILE C C 175.6340 0.2 1 748 63 65 ILE CA C 60.7560 0.2 1 749 63 65 ILE CB C 38.8230 0.2 1 750 63 65 ILE CD1 C 12.7050 0.2 1 751 63 65 ILE CG1 C 27.2990 0.2 1 752 63 65 ILE CG2 C 17.3620 0.2 1 753 63 65 ILE N N 123.5650 0.2 1 754 64 66 VAL H H 8.2920 0.02 1 755 64 66 VAL HA H 4.1670 0.02 1 756 64 66 VAL HB H 2.0700 0.02 1 757 64 66 VAL HG1 H 0.9720 0.02 2 758 64 66 VAL HG2 H 0.9720 0.02 2 759 64 66 VAL C C 176.2130 0.2 1 760 64 66 VAL CA C 62.3100 0.2 1 761 64 66 VAL CB C 32.8170 0.2 1 762 64 66 VAL CG1 C 21.0660 0.2 2 763 64 66 VAL CG2 C 21.0660 0.2 2 764 64 66 VAL N N 125.6640 0.2 1 765 65 67 THR H H 8.2880 0.02 1 766 65 67 THR HA H 4.4180 0.02 1 767 65 67 THR HB H 4.2860 0.02 1 768 65 67 THR HG2 H 1.1790 0.02 1 769 65 67 THR C C 173.4820 0.2 1 770 65 67 THR CA C 61.2000 0.2 1 771 65 67 THR CB C 70.1560 0.2 1 772 65 67 THR CG2 C 21.3400 0.2 1 773 65 67 THR N N 118.5570 0.2 1 774 66 68 ASP H H 7.9690 0.02 1 775 66 68 ASP HA H 4.3570 0.02 1 776 66 68 ASP HB2 H 2.6730 0.02 2 777 66 68 ASP HB3 H 2.5640 0.02 2 778 66 68 ASP CA C 55.9820 0.2 1 779 66 68 ASP CB C 42.3030 0.2 1 780 66 68 ASP N N 128.2600 0.2 1 stop_ save_