data_18478 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; P75/LEDGF PWWP Domain ; _BMRB_accession_number 18478 _BMRB_flat_file_name bmr18478.str _Entry_type original _Submission_date 2012-05-24 _Accession_date 2012-05-24 _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 Crowe Brandon L. . 2 Foster Mark P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 420 "13C chemical shifts" 329 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-15 update BMRB 'update entry citation' 2013-02-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for high-affinity binding of LEDGF PWWP to mononucleosomes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23396443 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eidahl Jocelyn O. . 2 Crowe Brandon L. . 3 North Justin A. . 4 McKee Christopher J. . 5 Shkriabai Nikoloz . . 6 Feng Lei . . 7 Plumb Matthew . . 8 Graham Robert L. . 9 Gorelick Robert J. . 10 Hess Sonja . . 11 Poirier Michael G. . 12 Foster Mark P. . 13 Kvaratskhelia Mamuka . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 41 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3924 _Page_last 3936 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'P75/LEDGF PWWP Domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'P75/LEDGF PWWP Domain' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 11031.707 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; GPGSMTRDFKPGDLIFAKMK GYPHWPARVDEVPDGAVKPP TNKLPIFFFGTHETAFLGPK DIFPYSENKEKYGKPNKRKG FNEGLWEIDNNPKVKFS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 PRO 3 -1 GLY 4 0 SER 5 1 MET 6 2 THR 7 3 ARG 8 4 ASP 9 5 PHE 10 6 LYS 11 7 PRO 12 8 GLY 13 9 ASP 14 10 LEU 15 11 ILE 16 12 PHE 17 13 ALA 18 14 LYS 19 15 MET 20 16 LYS 21 17 GLY 22 18 TYR 23 19 PRO 24 20 HIS 25 21 TRP 26 22 PRO 27 23 ALA 28 24 ARG 29 25 VAL 30 26 ASP 31 27 GLU 32 28 VAL 33 29 PRO 34 30 ASP 35 31 GLY 36 32 ALA 37 33 VAL 38 34 LYS 39 35 PRO 40 36 PRO 41 37 THR 42 38 ASN 43 39 LYS 44 40 LEU 45 41 PRO 46 42 ILE 47 43 PHE 48 44 PHE 49 45 PHE 50 46 GLY 51 47 THR 52 48 HIS 53 49 GLU 54 50 THR 55 51 ALA 56 52 PHE 57 53 LEU 58 54 GLY 59 55 PRO 60 56 LYS 61 57 ASP 62 58 ILE 63 59 PHE 64 60 PRO 65 61 TYR 66 62 SER 67 63 GLU 68 64 ASN 69 65 LYS 70 66 GLU 71 67 LYS 72 68 TYR 73 69 GLY 74 70 LYS 75 71 PRO 76 72 ASN 77 73 LYS 78 74 ARG 79 75 LYS 80 76 GLY 81 77 PHE 82 78 ASN 83 79 GLU 84 80 GLY 85 81 LEU 86 82 TRP 87 83 GLU 88 84 ILE 89 85 ASP 90 86 ASN 91 87 ASN 92 88 PRO 93 89 LYS 94 90 VAL 95 91 LYS 96 92 PHE 97 93 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 18878 PC4_AND_SFRS1-INTERACTING_PROTEIN 96.91 105 97.87 98.94 7.61e-60 PDB 2M16 "P75/ledgf Pwwp Domain" 100.00 97 100.00 100.00 2.74e-62 PDB 3ZEH "Solution Structure Of The Hs. Psip1 Pwwp Domain" 96.91 105 97.87 98.94 7.61e-60 PDB 4FU6 "Crystal Structure Of The Psip1 Pwwp Domain" 95.88 153 100.00 100.00 1.69e-61 DBJ BAB27707 "unnamed protein product [Mus musculus]" 95.88 147 100.00 100.00 1.08e-61 DBJ BAE24079 "unnamed protein product [Mus musculus]" 95.88 248 100.00 100.00 1.34e-61 DBJ BAE36388 "unnamed protein product [Mus musculus]" 95.88 229 100.00 100.00 1.27e-61 DBJ BAE41251 "unnamed protein product [Mus musculus]" 95.88 236 100.00 100.00 1.34e-61 DBJ BAJ78791 "supercoiled DNA binding protein 75 [Rattus norvegicus]" 95.88 528 100.00 100.00 4.10e-61 EMBL CAC34944 "lens epithelium-derived growth factor [Mus musculus]" 95.88 528 100.00 100.00 8.67e-61 EMBL CAC34945 "transcriptional co-activator p52 [Mus musculus]" 95.88 331 100.00 100.00 1.05e-61 GB AAC25167 "lens epithelium-derived growth factor [Homo sapiens]" 95.88 530 100.00 100.00 4.00e-61 GB AAC97945 "transcriptional coactivator p52 [Homo sapiens]" 95.88 333 100.00 100.00 8.03e-62 GB AAC97946 "transcriptional coactivator p75 [Homo sapiens]" 95.88 530 100.00 100.00 5.48e-61 GB AAF25870 "lens epithelium-derived growth factor p75 [Homo sapiens]" 95.88 530 100.00 100.00 4.00e-61 GB AAF25871 "lens epithelium-derived growth factor p52 [Homo sapiens]" 95.88 333 100.00 100.00 6.54e-62 REF NP_001009372 "PC4 and SFRS1-interacting protein [Felis catus]" 95.88 530 100.00 100.00 2.41e-61 REF NP_001075982 "PC4 and SFRS1-interacting protein [Equus caballus]" 95.88 530 100.00 100.00 2.34e-61 REF NP_001121689 "PC4 and SFRS1-interacting protein isoform 2 [Homo sapiens]" 95.88 530 100.00 100.00 4.00e-61 REF NP_001137364 "PC4 and SFRS1-interacting protein [Ovis aries]" 95.88 530 100.00 100.00 2.34e-61 REF NP_001193405 "PC4 and SFRS1-interacting protein [Bos taurus]" 95.88 530 100.00 100.00 2.39e-61 SP O75475 "RecName: Full=PC4 and SFRS1-interacting protein; AltName: Full=CLL-associated antigen KW-7; AltName: Full=Dense fine speckles 7" 95.88 530 100.00 100.00 4.00e-61 SP Q66T72 "RecName: Full=PC4 and SFRS1-interacting protein; AltName: Full=LEDGF/p75; AltName: Full=Lens epithelium-derived growth factor; " 95.88 530 100.00 100.00 2.41e-61 SP Q812D1 "RecName: Full=PC4 and SFRS1-interacting protein; AltName: Full=Lens epithelium-derived growth factor" 95.88 528 100.00 100.00 4.02e-61 SP Q8MJG1 "RecName: Full=PC4 and SFRS1-interacting protein; AltName: Full=Lens epithelium-derived growth factor" 95.88 530 100.00 100.00 2.39e-61 SP Q99JF8 "RecName: Full=PC4 and SFRS1-interacting protein; AltName: Full=Lens epithelium-derived growth factor; Short=mLEDGF" 95.88 528 100.00 100.00 8.67e-61 TPG DAA26946 "TPA: PC4 and SFRS1 interacting protein 1 [Bos taurus]" 95.88 482 100.00 100.00 2.01e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $entity Human 9606 Eukaryota Metazoa Homo sapiens PSIP1 'Only the N-terminal 93 amino acids. The PWWP domain' 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 _Details $entity 'recombinant technology' . Escherichia coli . pFT-1-LEDGF 'Vector is derived from pRSETB.' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.35 0.45 '[U-99% 13C; U-99% 15N]' HEPES 50 mM . . 'natural abundance' 'sodium chloride' 150 mM . . 'natural abundance' beta-mercaptoethanol 2 mM . . 'natural abundance' DSS 0.66 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_cyana _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRViewJ _Saveframe_category software _Name NMRViewJ _Version 8.2.1 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _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_aromatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 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_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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)CC(CO)NH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH-TOCSY' _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_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _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' 0.35 . M pH 7.5 . pH pressure 1 . atm temperature 298 . 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 aliphatic' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D (H)CC(CO)NH-TOCSY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'P75/LEDGF PWWP Domain' _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 3 GLY HA2 H 4.0220 0.05 2 2 -1 3 GLY HA3 H 4.0205 0.05 2 3 -1 3 GLY C C 177.0884 0.5 1 4 -1 3 GLY CA C 45.3190 0.5 1 5 0 4 SER H H 8.2075 0.05 1 6 0 4 SER HA H 3.8638 0.05 1 7 0 4 SER HB2 H 4.5222 0.05 2 8 0 4 SER HB3 H 4.4758 0.05 2 9 0 4 SER C C 177.9906 0.5 1 10 0 4 SER CA C 58.4488 0.5 1 11 0 4 SER CB C 64.2452 0.5 1 12 0 4 SER N N 115.8472 0.5 1 13 1 5 MET H H 8.1477 0.05 1 14 1 5 MET HA H 4.4047 0.05 1 15 1 5 MET HB2 H 2.0247 0.05 2 16 1 5 MET HB3 H 2.2090 0.05 2 17 1 5 MET HG2 H 2.5796 0.05 2 18 1 5 MET HG3 H 2.5922 0.05 2 19 1 5 MET C C 174.8246 0.5 1 20 1 5 MET CA C 54.8926 0.5 1 21 1 5 MET CB C 32.5060 0.5 1 22 1 5 MET CG C 32.3435 0.5 1 23 1 5 MET N N 125.8670 0.5 1 24 2 6 THR H H 8.4078 0.05 1 25 2 6 THR HA H 4.2806 0.05 1 26 2 6 THR HB H 4.2134 0.05 1 27 2 6 THR HG2 H 1.2055 0.05 1 28 2 6 THR C C 176.9299 0.5 1 29 2 6 THR CA C 63.0338 0.5 1 30 2 6 THR CB C 69.3085 0.5 1 31 2 6 THR CG2 C 21.8832 0.5 1 32 2 6 THR N N 115.8284 0.5 1 33 3 7 ARG H H 8.0987 0.05 1 34 3 7 ARG HA H 4.2894 0.05 1 35 3 7 ARG HB2 H 1.9585 0.05 2 36 3 7 ARG HB3 H 1.7017 0.05 2 37 3 7 ARG HG2 H 1.4049 0.05 2 38 3 7 ARG HG3 H 1.3839 0.05 2 39 3 7 ARG HD2 H 3.0947 0.05 2 40 3 7 ARG HD3 H 3.1056 0.05 2 41 3 7 ARG C C 176.5465 0.5 1 42 3 7 ARG CA C 55.8363 0.5 1 43 3 7 ARG CB C 30.5152 0.5 1 44 3 7 ARG CG C 26.5312 0.5 1 45 3 7 ARG CD C 43.4195 0.5 1 46 3 7 ARG N N 121.4150 0.5 1 47 4 8 ASP H H 8.0664 0.05 1 48 4 8 ASP HA H 4.5798 0.05 1 49 4 8 ASP HB2 H 2.5712 0.05 2 50 4 8 ASP HB3 H 2.4102 0.05 2 51 4 8 ASP C C 177.7505 0.5 1 52 4 8 ASP CA C 54.0751 0.5 1 53 4 8 ASP CB C 45.5835 0.5 1 54 4 8 ASP N N 121.7624 0.5 1 55 5 9 PHE H H 8.1027 0.05 1 56 5 9 PHE HA H 4.5572 0.05 1 57 5 9 PHE HB2 H 2.9886 0.05 2 58 5 9 PHE HB3 H 2.5283 0.05 2 59 5 9 PHE C C 176.8376 0.5 1 60 5 9 PHE CA C 58.3035 0.5 1 61 5 9 PHE CB C 41.5941 0.5 1 62 5 9 PHE N N 119.9914 0.5 1 63 6 10 LYS H H 9.0874 0.05 1 64 6 10 LYS CA C 53.1670 0.5 1 65 6 10 LYS CB C 33.4946 0.5 1 66 6 10 LYS N N 122.9566 0.5 1 67 7 11 PRO HA H 3.9500 0.05 1 68 7 11 PRO HB2 H 1.8832 0.05 2 69 7 11 PRO HB3 H 2.0300 0.05 2 70 7 11 PRO HD2 H 3.6459 0.05 2 71 7 11 PRO HD3 H 3.9077 0.05 2 72 7 11 PRO C C 173.9883 0.5 1 73 7 11 PRO CA C 64.0936 0.5 1 74 7 11 PRO CB C 31.6274 0.5 1 75 7 11 PRO CD C 50.8891 0.5 1 76 8 12 GLY H H 9.6671 0.05 1 77 8 12 GLY HA2 H 4.4520 0.05 2 78 8 12 GLY HA3 H 3.4009 0.05 2 79 8 12 GLY C C 176.9662 0.5 1 80 8 12 GLY CA C 44.6677 0.5 1 81 8 12 GLY N N 115.4132 0.5 1 82 9 13 ASP H H 8.3032 0.05 1 83 9 13 ASP HA H 4.6054 0.05 1 84 9 13 ASP HB2 H 2.7034 0.05 2 85 9 13 ASP HB3 H 2.9911 0.05 2 86 9 13 ASP C C 176.2437 0.5 1 87 9 13 ASP CA C 55.8698 0.5 1 88 9 13 ASP CB C 41.0468 0.5 1 89 9 13 ASP N N 122.2080 0.5 1 90 10 14 LEU H H 8.6179 0.05 1 91 10 14 LEU HA H 5.0016 0.05 1 92 10 14 LEU HB2 H 2.0314 0.05 2 93 10 14 LEU HB3 H 1.1716 0.05 2 94 10 14 LEU HG H 1.5862 0.05 1 95 10 14 LEU HD1 H 0.9285 0.05 2 96 10 14 LEU HD2 H 1.1099 0.05 2 97 10 14 LEU C C 173.4613 0.5 1 98 10 14 LEU CA C 54.2298 0.5 1 99 10 14 LEU CB C 40.9990 0.5 1 100 10 14 LEU CG C 26.2851 0.5 1 101 10 14 LEU CD1 C 25.1918 0.5 2 102 10 14 LEU CD2 C 21.7862 0.5 2 103 10 14 LEU N N 121.3060 0.5 1 104 11 15 ILE H H 8.8643 0.05 1 105 11 15 ILE HA H 5.3665 0.05 1 106 11 15 ILE HB H 1.9937 0.05 1 107 11 15 ILE HG12 H 0.8581 0.05 2 108 11 15 ILE HG13 H 0.7147 0.05 2 109 11 15 ILE HG2 H 0.6066 0.05 1 110 11 15 ILE HD1 H 0.5248 0.05 1 111 11 15 ILE C C 175.9820 0.5 1 112 11 15 ILE CA C 60.5289 0.5 1 113 11 15 ILE CB C 44.0748 0.5 1 114 11 15 ILE CG1 C 26.0211 0.5 1 115 11 15 ILE CG2 C 18.9700 0.5 1 116 11 15 ILE CD1 C 16.3099 0.5 1 117 11 15 ILE N N 118.8062 0.5 1 118 12 16 PHE H H 9.4108 0.05 1 119 12 16 PHE HA H 5.3131 0.05 1 120 12 16 PHE HB2 H 2.8983 0.05 2 121 12 16 PHE HB3 H 2.7349 0.05 2 122 12 16 PHE C C 176.2392 0.5 1 123 12 16 PHE CA C 58.5545 0.5 1 124 12 16 PHE CB C 43.4601 0.5 1 125 12 16 PHE N N 112.4720 0.5 1 126 13 17 ALA H H 9.6582 0.05 1 127 13 17 ALA HA H 5.3625 0.05 1 128 13 17 ALA HB H 1.0459 0.05 1 129 13 17 ALA C C 174.4262 0.5 1 130 13 17 ALA CA C 50.0686 0.5 1 131 13 17 ALA CB C 23.6009 0.5 1 132 13 17 ALA N N 123.8890 0.5 1 133 14 18 LYS H H 9.4206 0.05 1 134 14 18 LYS HA H 4.7099 0.05 1 135 14 18 LYS HB2 H 2.1375 0.05 2 136 14 18 LYS HB3 H 1.0277 0.05 2 137 14 18 LYS HG2 H 1.1377 0.05 2 138 14 18 LYS HD2 H 1.5302 0.05 2 139 14 18 LYS HD3 H 0.0423 0.05 2 140 14 18 LYS HE2 H 2.7409 0.05 2 141 14 18 LYS HE3 H 3.0563 0.05 2 142 14 18 LYS C C 178.5541 0.5 1 143 14 18 LYS CA C 53.8927 0.5 1 144 14 18 LYS CB C 35.1979 0.5 1 145 14 18 LYS CG C 24.6822 0.5 1 146 14 18 LYS CD C 27.7017 0.5 1 147 14 18 LYS CE C 43.2441 0.5 1 148 14 18 LYS N N 127.7604 0.5 1 149 15 19 MET H H 8.6874 0.05 1 150 15 19 MET HA H 4.6753 0.05 1 151 15 19 MET HB2 H 1.9198 0.05 2 152 15 19 MET HB3 H 1.7377 0.05 2 153 15 19 MET HG2 H 2.2925 0.05 2 154 15 19 MET HG3 H 2.2041 0.05 2 155 15 19 MET C C 175.7406 0.5 1 156 15 19 MET CA C 53.9165 0.5 1 157 15 19 MET CB C 35.6661 0.5 1 158 15 19 MET CG C 31.9504 0.5 1 159 15 19 MET N N 125.9897 0.5 1 160 16 20 LYS H H 8.6446 0.05 1 161 16 20 LYS CA C 58.5848 0.5 1 162 16 20 LYS CB C 31.9778 0.5 1 163 16 20 LYS N N 124.0616 0.5 1 164 17 21 GLY HA2 H 4.0842 0.05 2 165 17 21 GLY HA3 H 3.6301 0.05 2 166 17 21 GLY C C 176.2051 0.5 1 167 17 21 GLY CA C 45.1416 0.5 1 168 18 22 TYR H H 8.1057 0.05 1 169 18 22 TYR HA H 4.5732 0.05 1 170 18 22 TYR HB2 H 2.4467 0.05 2 171 18 22 TYR CA C 55.7485 0.5 1 172 18 22 TYR CB C 41.0330 0.5 1 173 18 22 TYR N N 119.8439 0.5 1 174 19 23 PRO HA H 4.7714 0.05 1 175 19 23 PRO HB2 H 2.0157 0.05 2 176 19 23 PRO HB3 H 2.3353 0.05 2 177 19 23 PRO C C 174.5869 0.5 1 178 19 23 PRO CA C 62.0720 0.5 1 179 19 23 PRO CB C 31.5602 0.5 1 180 20 24 HIS H H 8.1578 0.05 1 181 20 24 HIS HA H 3.9396 0.05 1 182 20 24 HIS HB2 H 2.4129 0.05 2 183 20 24 HIS HB3 H 2.0870 0.05 2 184 20 24 HIS C C 175.5550 0.5 1 185 20 24 HIS CA C 60.8190 0.5 1 186 20 24 HIS CB C 30.6888 0.5 1 187 20 24 HIS N N 119.1900 0.5 1 188 21 25 TRP H H 9.2106 0.05 1 189 21 25 TRP HA H 5.4652 0.05 1 190 21 25 TRP HB2 H 3.9879 0.05 2 191 21 25 TRP HB3 H 3.6624 0.05 2 192 21 25 TRP CA C 55.8904 0.5 1 193 21 25 TRP CB C 32.9829 0.5 1 194 21 25 TRP N N 127.4352 0.5 1 195 22 26 PRO HA H 4.2626 0.05 1 196 22 26 PRO HB2 H 1.6242 0.05 2 197 22 26 PRO HB3 H 1.9001 0.05 2 198 22 26 PRO C C 176.2790 0.5 1 199 22 26 PRO CA C 62.9808 0.5 1 200 22 26 PRO CB C 32.1041 0.5 1 201 23 27 ALA H H 9.3943 0.05 1 202 23 27 ALA HA H 4.9814 0.05 1 203 23 27 ALA HB H 0.8380 0.05 1 204 23 27 ALA C C 177.2267 0.5 1 205 23 27 ALA CA C 52.5741 0.5 1 206 23 27 ALA CB C 23.1822 0.5 1 207 23 27 ALA N N 130.1616 0.5 1 208 24 28 ARG H H 8.8060 0.05 1 209 24 28 ARG HA H 5.4305 0.05 1 210 24 28 ARG HB3 H 1.6174 0.05 2 211 24 28 ARG HG2 H 1.4135 0.05 2 212 24 28 ARG HG3 H 1.2672 0.05 2 213 24 28 ARG HD3 H 3.1192 0.05 2 214 24 28 ARG C C 176.4650 0.5 1 215 24 28 ARG CA C 53.6617 0.5 1 216 24 28 ARG CB C 35.0582 0.5 1 217 24 28 ARG CG C 26.6406 0.5 1 218 24 28 ARG CD C 43.4107 0.5 1 219 24 28 ARG N N 117.3806 0.5 1 220 25 29 VAL H H 8.3813 0.05 1 221 25 29 VAL HA H 4.1039 0.05 1 222 25 29 VAL HB H 2.2540 0.05 1 223 25 29 VAL HG1 H 0.8338 0.05 2 224 25 29 VAL HG2 H 0.7481 0.05 2 225 25 29 VAL C C 175.9963 0.5 1 226 25 29 VAL CA C 62.8308 0.5 1 227 25 29 VAL CB C 31.0508 0.5 1 228 25 29 VAL CG1 C 21.6751 0.5 2 229 25 29 VAL CG2 C 21.7700 0.5 2 230 25 29 VAL N N 124.0183 0.5 1 231 26 30 ASP H H 8.8917 0.05 1 232 26 30 ASP HA H 5.2083 0.05 1 233 26 30 ASP HB2 H 2.2031 0.05 2 234 26 30 ASP HB3 H 2.7236 0.05 2 235 26 30 ASP C C 176.2072 0.5 1 236 26 30 ASP CA C 53.0090 0.5 1 237 26 30 ASP CB C 44.1252 0.5 1 238 26 30 ASP N N 133.8466 0.5 1 239 27 31 GLU H H 7.9661 0.05 1 240 27 31 GLU HA H 4.4263 0.05 1 241 27 31 GLU HB2 H 1.7899 0.05 2 242 27 31 GLU HB3 H 1.9005 0.05 2 243 27 31 GLU HG2 H 2.1505 0.05 2 244 27 31 GLU HG3 H 2.1655 0.05 2 245 27 31 GLU C C 175.1921 0.5 1 246 27 31 GLU CA C 55.3215 0.5 1 247 27 31 GLU CB C 31.6511 0.5 1 248 27 31 GLU CG C 36.2452 0.5 1 249 27 31 GLU N N 115.9055 0.5 1 250 28 32 VAL H H 8.7020 0.05 1 251 28 32 VAL HA H 4.2598 0.05 1 252 28 32 VAL HB H 2.1247 0.05 1 253 28 32 VAL HG1 H 1.0325 0.05 2 254 28 32 VAL HG2 H 0.9122 0.05 2 255 28 32 VAL CA C 60.4923 0.5 1 256 28 32 VAL CB C 32.0057 0.5 1 257 28 32 VAL CG1 C 21.4870 0.5 2 258 28 32 VAL N N 122.7940 0.5 1 259 29 33 PRO HA H 4.5840 0.05 1 260 29 33 PRO HB2 H 1.8655 0.05 2 261 29 33 PRO HB3 H 1.8827 0.05 2 262 29 33 PRO HG2 H 2.0029 0.05 2 263 29 33 PRO HG3 H 1.7418 0.05 2 264 29 33 PRO C C 175.3664 0.5 1 265 29 33 PRO CA C 63.7024 0.5 1 266 29 33 PRO CB C 32.7314 0.5 1 267 29 33 PRO CG C 27.2003 0.5 1 268 30 34 ASP H H 8.6856 0.05 1 269 30 34 ASP HA H 2.8238 0.05 1 270 30 34 ASP HB2 H 2.4675 0.05 2 271 30 34 ASP HB3 H 2.1474 0.05 2 272 30 34 ASP C C 175.7135 0.5 1 273 30 34 ASP CA C 53.0131 0.5 1 274 30 34 ASP CB C 40.9070 0.5 1 275 30 34 ASP N N 119.1866 0.5 1 276 31 35 GLY H H 6.9847 0.05 1 277 31 35 GLY HA2 H 4.1162 0.05 2 278 31 35 GLY HA3 H 3.8144 0.05 2 279 31 35 GLY C C 177.4577 0.5 1 280 31 35 GLY CA C 45.3644 0.5 1 281 31 35 GLY N N 110.1646 0.5 1 282 32 36 ALA H H 7.8334 0.05 1 283 32 36 ALA HA H 4.4071 0.05 1 284 32 36 ALA HB H 1.4196 0.05 1 285 32 36 ALA CA C 51.9481 0.5 1 286 32 36 ALA CB C 19.8860 0.5 1 287 32 36 ALA N N 122.9295 0.5 1 288 33 37 VAL H H 8.0375 0.05 1 289 33 37 VAL HA H 3.9394 0.05 1 290 33 37 VAL HB H 2.0289 0.05 1 291 33 37 VAL HG1 H 0.9805 0.05 2 292 33 37 VAL C C 175.9656 0.5 1 293 33 37 VAL CA C 62.8290 0.5 1 294 33 37 VAL CB C 32.1661 0.5 1 295 33 37 VAL CG1 C 21.0722 0.5 2 296 33 37 VAL N N 119.5936 0.5 1 297 34 38 LYS H H 8.2921 0.05 1 298 34 38 LYS C C 173.8648 0.5 1 299 34 38 LYS CA C 54.2778 0.5 1 300 34 38 LYS CB C 31.7400 0.5 1 301 34 38 LYS N N 125.6763 0.5 1 302 36 40 PRO HA H 4.4039 0.05 1 303 36 40 PRO HB2 H 1.6706 0.05 2 304 36 40 PRO HB3 H 2.2760 0.05 2 305 36 40 PRO HD3 H 3.6436 0.05 2 306 36 40 PRO C C 175.5355 0.5 1 307 36 40 PRO CA C 62.4597 0.5 1 308 36 40 PRO CB C 32.0057 0.5 1 309 36 40 PRO CD C 50.4487 0.5 1 310 37 41 THR H H 8.0861 0.05 1 311 37 41 THR HA H 3.9957 0.05 1 312 37 41 THR HB H 4.0606 0.05 1 313 37 41 THR HG2 H 1.2449 0.05 1 314 37 41 THR C C 176.7949 0.5 1 315 37 41 THR CA C 63.6927 0.5 1 316 37 41 THR CB C 69.4358 0.5 1 317 37 41 THR CG2 C 21.7698 0.5 1 318 37 41 THR N N 113.9433 0.5 1 319 38 42 ASN H H 8.7518 0.05 1 320 38 42 ASN HA H 4.5322 0.05 1 321 38 42 ASN HB2 H 3.0270 0.05 2 322 38 42 ASN HB3 H 3.1550 0.05 2 323 38 42 ASN C C 177.2303 0.5 1 324 38 42 ASN CA C 56.3731 0.5 1 325 38 42 ASN CB C 37.3339 0.5 1 326 38 42 ASN N N 118.5134 0.5 1 327 39 43 LYS H H 7.7232 0.05 1 328 39 43 LYS HA H 4.7246 0.05 1 329 39 43 LYS HB2 H 1.5596 0.05 2 330 39 43 LYS HB3 H 1.5765 0.05 2 331 39 43 LYS HG2 H 1.1291 0.05 2 332 39 43 LYS HD2 H 1.3459 0.05 2 333 39 43 LYS HE2 H 2.9319 0.05 2 334 39 43 LYS C C 177.0318 0.5 1 335 39 43 LYS CA C 54.9573 0.5 1 336 39 43 LYS CB C 36.6000 0.5 1 337 39 43 LYS CG C 25.9522 0.5 1 338 39 43 LYS CD C 29.2819 0.5 1 339 39 43 LYS CE C 42.2174 0.5 1 340 39 43 LYS N N 115.8983 0.5 1 341 40 44 LEU H H 9.0629 0.05 1 342 40 44 LEU HA H 4.9948 0.05 1 343 40 44 LEU HB2 H 1.3013 0.05 2 344 40 44 LEU HB3 H 1.4937 0.05 2 345 40 44 LEU HG H 1.6070 0.05 1 346 40 44 LEU HD1 H 0.8472 0.05 2 347 40 44 LEU HD2 H 0.9351 0.05 2 348 40 44 LEU CA C 51.8782 0.5 1 349 40 44 LEU CB C 44.4143 0.5 1 350 40 44 LEU CG C 27.6025 0.5 1 351 40 44 LEU CD1 C 25.8222 0.5 2 352 40 44 LEU CD2 C 24.1940 0.5 2 353 40 44 LEU N N 121.0064 0.5 1 354 41 45 PRO HA H 4.4142 0.05 1 355 41 45 PRO HB2 H 1.6770 0.05 2 356 41 45 PRO HB3 H 1.9027 0.05 2 357 41 45 PRO HG2 H 1.8577 0.05 2 358 41 45 PRO C C 177.0506 0.5 1 359 41 45 PRO CA C 62.0987 0.5 1 360 41 45 PRO CB C 30.5857 0.5 1 361 41 45 PRO CG C 27.4188 0.5 1 362 42 46 ILE H H 8.9077 0.05 1 363 42 46 ILE HA H 4.5738 0.05 1 364 42 46 ILE HB H 1.7792 0.05 1 365 42 46 ILE HG12 H 0.7833 0.05 2 366 42 46 ILE HG2 H 0.0242 0.05 1 367 42 46 ILE HD1 H 0.3994 0.05 1 368 42 46 ILE C C 176.9849 0.5 1 369 42 46 ILE CA C 57.1260 0.5 1 370 42 46 ILE CB C 37.3131 0.5 1 371 42 46 ILE CG2 C 19.8328 0.5 1 372 42 46 ILE CD1 C 10.5186 0.5 1 373 42 46 ILE N N 125.9960 0.5 1 374 43 47 PHE H H 8.7386 0.05 1 375 43 47 PHE HA H 4.8421 0.05 1 376 43 47 PHE HB2 H 2.4485 0.05 2 377 43 47 PHE HB3 H 2.8965 0.05 2 378 43 47 PHE C C 177.8346 0.5 1 379 43 47 PHE CA C 56.0990 0.5 1 380 43 47 PHE CB C 41.1811 0.5 1 381 43 47 PHE N N 128.2759 0.5 1 382 44 48 PHE H H 8.5450 0.05 1 383 44 48 PHE HA H 4.2215 0.05 1 384 44 48 PHE HB2 H 2.4078 0.05 2 385 44 48 PHE HB3 H 2.4158 0.05 2 386 44 48 PHE C C 175.8688 0.5 1 387 44 48 PHE CA C 57.3518 0.5 1 388 44 48 PHE CB C 39.0194 0.5 1 389 44 48 PHE N N 125.9526 0.5 1 390 45 49 PHE H H 8.6191 0.05 1 391 45 49 PHE HA H 4.4411 0.05 1 392 45 49 PHE HB2 H 2.9512 0.05 2 393 45 49 PHE HB3 H 2.5498 0.05 2 394 45 49 PHE C C 174.0162 0.5 1 395 45 49 PHE CA C 60.4818 0.5 1 396 45 49 PHE CB C 39.6414 0.5 1 397 45 49 PHE N N 122.1975 0.5 1 398 46 50 GLY H H 10.3291 0.05 1 399 46 50 GLY HA2 H 3.6126 0.05 2 400 46 50 GLY HA3 H 4.7305 0.05 2 401 46 50 GLY C C 175.6361 0.5 1 402 46 50 GLY CA C 46.8115 0.5 1 403 46 50 GLY N N 114.0832 0.5 1 404 47 51 THR H H 7.8823 0.05 1 405 47 51 THR HA H 3.9864 0.05 1 406 47 51 THR HB H 4.4251 0.05 1 407 47 51 THR HG2 H 1.2033 0.05 1 408 47 51 THR C C 175.5881 0.5 1 409 47 51 THR CA C 62.2656 0.5 1 410 47 51 THR CB C 68.3459 0.5 1 411 47 51 THR CG2 C 23.2814 0.5 1 412 47 51 THR N N 111.2104 0.5 1 413 48 52 HIS H H 7.7906 0.05 1 414 48 52 HIS HA H 3.7302 0.05 1 415 48 52 HIS HB2 H 3.5502 0.05 2 416 48 52 HIS HB3 H 3.2429 0.05 2 417 48 52 HIS C C 177.7166 0.5 1 418 48 52 HIS CA C 54.9965 0.5 1 419 48 52 HIS CB C 26.3816 0.5 1 420 48 52 HIS N N 115.5443 0.5 1 421 49 53 GLU H H 6.7951 0.05 1 422 49 53 GLU HA H 4.3220 0.05 1 423 49 53 GLU HB2 H 1.7158 0.05 2 424 49 53 GLU HB3 H 1.3554 0.05 2 425 49 53 GLU HG2 H 1.9651 0.05 2 426 49 53 GLU HG3 H 1.9512 0.05 2 427 49 53 GLU C C 176.9580 0.5 1 428 49 53 GLU CA C 55.4248 0.5 1 429 49 53 GLU CB C 31.5670 0.5 1 430 49 53 GLU CG C 36.3785 0.5 1 431 49 53 GLU N N 117.5169 0.5 1 432 50 54 THR H H 8.1388 0.05 1 433 50 54 THR HA H 5.6593 0.05 1 434 50 54 THR HB H 4.0561 0.05 1 435 50 54 THR HG2 H 1.1122 0.05 1 436 50 54 THR C C 177.2340 0.5 1 437 50 54 THR CA C 59.9792 0.5 1 438 50 54 THR CB C 71.7895 0.5 1 439 50 54 THR CG2 C 21.4190 0.5 1 440 50 54 THR N N 111.1819 0.5 1 441 51 55 ALA H H 8.7755 0.05 1 442 51 55 ALA HA H 4.4172 0.05 1 443 51 55 ALA HB H 1.2834 0.05 1 444 51 55 ALA C C 176.6015 0.5 1 445 51 55 ALA CA C 51.1143 0.5 1 446 51 55 ALA CB C 23.3050 0.5 1 447 51 55 ALA N N 124.3170 0.5 1 448 52 56 PHE H H 8.5230 0.05 1 449 52 56 PHE HA H 5.6853 0.05 1 450 52 56 PHE HB2 H 2.8200 0.05 2 451 52 56 PHE HB3 H 2.8000 0.05 2 452 52 56 PHE C C 175.9618 0.5 1 453 52 56 PHE CA C 55.9561 0.5 1 454 52 56 PHE CB C 39.9700 0.5 1 455 52 56 PHE N N 118.0582 0.5 1 456 53 57 LEU H H 8.5791 0.05 1 457 53 57 LEU HA H 4.9129 0.05 1 458 53 57 LEU HB2 H 1.4192 0.05 2 459 53 57 LEU HB3 H 1.7954 0.05 2 460 53 57 LEU HG H 1.5556 0.05 1 461 53 57 LEU HD1 H 0.8541 0.05 2 462 53 57 LEU HD2 H 1.0475 0.05 2 463 53 57 LEU C C 175.5836 0.5 1 464 53 57 LEU CA C 53.4627 0.5 1 465 53 57 LEU CB C 46.6059 0.5 1 466 53 57 LEU CG C 27.9994 0.5 1 467 53 57 LEU CD1 C 25.8935 0.5 2 468 53 57 LEU CD2 C 24.3652 0.5 2 469 53 57 LEU N N 123.3443 0.5 1 470 54 58 GLY H H 9.3185 0.05 1 471 54 58 GLY HA2 H 3.6903 0.05 2 472 54 58 GLY HA3 H 3.9156 0.05 2 473 54 58 GLY CA C 44.0382 0.5 1 474 54 58 GLY N N 108.4990 0.5 1 475 55 59 PRO HA H 4.0550 0.05 1 476 55 59 PRO HB2 H 2.0417 0.05 2 477 55 59 PRO HB3 H 2.3413 0.05 2 478 55 59 PRO HG2 H 2.1338 0.05 2 479 55 59 PRO C C 173.7634 0.5 1 480 55 59 PRO CA C 64.6198 0.5 1 481 55 59 PRO CB C 31.8895 0.5 1 482 56 60 LYS H H 8.3471 0.05 1 483 56 60 LYS HA H 4.2044 0.05 1 484 56 60 LYS HB2 H 1.7344 0.05 2 485 56 60 LYS HB3 H 1.8620 0.05 2 486 56 60 LYS HG2 H 1.4443 0.05 2 487 56 60 LYS HG3 H 1.4599 0.05 2 488 56 60 LYS HD2 H 1.7181 0.05 2 489 56 60 LYS HD3 H 1.6915 0.05 2 490 56 60 LYS HE2 H 3.0411 0.05 2 491 56 60 LYS HE3 H 3.0225 0.05 2 492 56 60 LYS C C 174.8425 0.5 1 493 56 60 LYS CA C 57.8746 0.5 1 494 56 60 LYS CB C 31.5757 0.5 1 495 56 60 LYS CG C 24.7595 0.5 1 496 56 60 LYS CD C 29.1050 0.5 1 497 56 60 LYS CE C 42.2823 0.5 1 498 56 60 LYS N N 115.7634 0.5 1 499 57 61 ASP H H 7.7216 0.05 1 500 57 61 ASP HA H 4.9947 0.05 1 501 57 61 ASP HB2 H 3.6870 0.05 2 502 57 61 ASP HB3 H 2.6236 0.05 2 503 57 61 ASP C C 178.1776 0.5 1 504 57 61 ASP CA C 54.6875 0.5 1 505 57 61 ASP CB C 43.6413 0.5 1 506 57 61 ASP N N 117.7683 0.5 1 507 58 62 ILE H H 6.7840 0.05 1 508 58 62 ILE HA H 4.8860 0.05 1 509 58 62 ILE HB H 1.3203 0.05 1 510 58 62 ILE HG12 H 0.7245 0.05 2 511 58 62 ILE HG13 H 0.9364 0.05 2 512 58 62 ILE HG2 H 0.2500 0.05 1 513 58 62 ILE HD1 H 0.0498 0.05 1 514 58 62 ILE C C 178.0271 0.5 1 515 58 62 ILE CA C 59.9939 0.5 1 516 58 62 ILE CB C 40.6524 0.5 1 517 58 62 ILE CG1 C 25.3788 0.5 1 518 58 62 ILE CG2 C 18.0513 0.5 1 519 58 62 ILE CD1 C 13.8026 0.5 1 520 58 62 ILE N N 114.2444 0.5 1 521 59 63 PHE H H 8.7337 0.05 1 522 59 63 PHE HA H 5.2277 0.05 1 523 59 63 PHE HB2 H 2.9620 0.05 2 524 59 63 PHE HB3 H 3.4170 0.05 2 525 59 63 PHE CA C 54.9260 0.5 1 526 59 63 PHE CB C 42.1218 0.5 1 527 59 63 PHE N N 119.8186 0.5 1 528 60 64 PRO HA H 4.7839 0.05 1 529 60 64 PRO HB2 H 2.3705 0.05 2 530 60 64 PRO HB3 H 2.2972 0.05 2 531 60 64 PRO C C 174.0364 0.5 1 532 60 64 PRO CA C 64.4738 0.5 1 533 60 64 PRO CB C 32.6621 0.5 1 534 61 65 TYR H H 8.3589 0.05 1 535 61 65 TYR HA H 4.5075 0.05 1 536 61 65 TYR HB2 H 2.6790 0.05 2 537 61 65 TYR HB3 H 2.7863 0.05 2 538 61 65 TYR C C 173.9437 0.5 1 539 61 65 TYR CA C 61.2052 0.5 1 540 61 65 TYR CB C 38.8251 0.5 1 541 61 65 TYR N N 124.3348 0.5 1 542 62 66 SER H H 8.9743 0.05 1 543 62 66 SER HA H 3.5150 0.05 1 544 62 66 SER HB2 H 3.9616 0.05 2 545 62 66 SER C C 173.6975 0.5 1 546 62 66 SER CA C 62.7690 0.5 1 547 62 66 SER CB C 62.0279 0.5 1 548 62 66 SER N N 114.8362 0.5 1 549 63 67 GLU H H 8.8170 0.05 1 550 63 67 GLU HA H 4.2117 0.05 1 551 63 67 GLU HB2 H 2.0222 0.05 2 552 63 67 GLU HB3 H 2.0699 0.05 2 553 63 67 GLU HG2 H 2.3019 0.05 2 554 63 67 GLU HG3 H 2.3570 0.05 2 555 63 67 GLU C C 174.9615 0.5 1 556 63 67 GLU CA C 58.3300 0.5 1 557 63 67 GLU CB C 30.0943 0.5 1 558 63 67 GLU CG C 36.7850 0.5 1 559 63 67 GLU N N 118.0126 0.5 1 560 64 68 ASN H H 7.4478 0.05 1 561 64 68 ASN HA H 5.0155 0.05 1 562 64 68 ASN HB2 H 2.8184 0.05 2 563 64 68 ASN HB3 H 2.8250 0.05 2 564 64 68 ASN C C 176.6260 0.5 1 565 64 68 ASN CA C 53.7678 0.5 1 566 64 68 ASN CB C 41.9476 0.5 1 567 64 68 ASN N N 113.9422 0.5 1 568 65 69 LYS H H 7.5919 0.05 1 569 65 69 LYS HA H 3.7971 0.05 1 570 65 69 LYS HB2 H 1.5978 0.05 2 571 65 69 LYS HG2 H 1.3071 0.05 2 572 65 69 LYS HG3 H 1.4770 0.05 2 573 65 69 LYS C C 173.3298 0.5 1 574 65 69 LYS CA C 61.2252 0.5 1 575 65 69 LYS CB C 32.0939 0.5 1 576 65 69 LYS CG C 24.3184 0.5 1 577 65 69 LYS N N 124.5839 0.5 1 578 66 70 GLU H H 8.4781 0.05 1 579 66 70 GLU HA H 4.0130 0.05 1 580 66 70 GLU HB2 H 1.9087 0.05 2 581 66 70 GLU HB3 H 1.9237 0.05 2 582 66 70 GLU HG3 H 2.2136 0.05 2 583 66 70 GLU C C 174.5879 0.5 1 584 66 70 GLU CA C 58.6265 0.5 1 585 66 70 GLU CB C 28.9281 0.5 1 586 66 70 GLU CG C 36.4189 0.5 1 587 66 70 GLU N N 118.4081 0.5 1 588 67 71 LYS H H 7.0961 0.05 1 589 67 71 LYS HA H 3.8522 0.05 1 590 67 71 LYS HB2 H 0.8431 0.05 2 591 67 71 LYS HB3 H 1.1556 0.05 2 592 67 71 LYS HG2 H 0.5192 0.05 2 593 67 71 LYS HG3 H 0.8905 0.05 2 594 67 71 LYS HD2 H 1.2074 0.05 2 595 67 71 LYS HD3 H 1.2175 0.05 2 596 67 71 LYS HE2 H 2.6878 0.05 2 597 67 71 LYS HE3 H 2.8441 0.05 2 598 67 71 LYS C C 173.4198 0.5 1 599 67 71 LYS CA C 58.7177 0.5 1 600 67 71 LYS CB C 32.9705 0.5 1 601 67 71 LYS CG C 24.2140 0.5 1 602 67 71 LYS CD C 29.1817 0.5 1 603 67 71 LYS CE C 41.7951 0.5 1 604 67 71 LYS N N 117.0944 0.5 1 605 68 72 TYR H H 7.3411 0.05 1 606 68 72 TYR HA H 4.8040 0.05 1 607 68 72 TYR HB2 H 2.3506 0.05 2 608 68 72 TYR HB3 H 2.3639 0.05 2 609 68 72 TYR C C 174.4416 0.5 1 610 68 72 TYR CA C 55.2866 0.5 1 611 68 72 TYR CB C 37.2440 0.5 1 612 68 72 TYR N N 112.3584 0.5 1 613 69 73 GLY H H 8.0757 0.05 1 614 69 73 GLY HA2 H 3.9337 0.05 2 615 69 73 GLY HA3 H 4.5925 0.05 2 616 69 73 GLY C C 177.9818 0.5 1 617 69 73 GLY CA C 46.6230 0.5 1 618 69 73 GLY N N 110.6117 0.5 1 619 70 74 LYS H H 7.4109 0.05 1 620 70 74 LYS CA C 53.4648 0.5 1 621 70 74 LYS CB C 32.4398 0.5 1 622 70 74 LYS N N 121.0090 0.5 1 623 71 75 PRO HA H 4.4110 0.05 1 624 71 75 PRO HB2 H 2.0347 0.05 2 625 71 75 PRO HB3 H 2.3371 0.05 2 626 71 75 PRO HG2 H 2.0618 0.05 2 627 71 75 PRO HG3 H 2.0880 0.05 2 628 71 75 PRO HD2 H 3.5453 0.05 2 629 71 75 PRO C C 174.9588 0.5 1 630 71 75 PRO CA C 62.8610 0.5 1 631 71 75 PRO CB C 32.4070 0.5 1 632 71 75 PRO CG C 27.2817 0.5 1 633 71 75 PRO CD C 49.9424 0.5 1 634 72 76 ASN H H 8.4743 0.05 1 635 72 76 ASN HA H 4.4450 0.05 1 636 72 76 ASN HB2 H 2.6204 0.05 2 637 72 76 ASN HB3 H 2.6235 0.05 2 638 72 76 ASN C C 174.1450 0.5 1 639 72 76 ASN CA C 55.7010 0.5 1 640 72 76 ASN CB C 40.9853 0.5 1 641 72 76 ASN N N 121.0452 0.5 1 642 73 77 LYS H H 8.5428 0.05 1 643 73 77 LYS HA H 4.3720 0.05 1 644 73 77 LYS HB2 H 2.0417 0.05 2 645 73 77 LYS HB3 H 1.8453 0.05 2 646 73 77 LYS HG2 H 1.4661 0.05 2 647 73 77 LYS HG3 H 1.4739 0.05 2 648 73 77 LYS HD2 H 1.9437 0.05 2 649 73 77 LYS HE2 H 3.0328 0.05 2 650 73 77 LYS C C 173.8810 0.5 1 651 73 77 LYS CA C 55.9955 0.5 1 652 73 77 LYS CB C 32.5385 0.5 1 653 73 77 LYS CG C 25.0339 0.5 1 654 73 77 LYS CD C 29.1793 0.5 1 655 73 77 LYS CE C 40.7790 0.5 1 656 73 77 LYS N N 111.4664 0.5 1 657 74 78 ARG H H 8.8638 0.05 1 658 74 78 ARG HA H 4.1713 0.05 1 659 74 78 ARG HB2 H 2.0788 0.05 2 660 74 78 ARG HB3 H 2.0791 0.05 2 661 74 78 ARG HG2 H 1.8325 0.05 2 662 74 78 ARG HG3 H 1.7619 0.05 2 663 74 78 ARG HD2 H 3.3075 0.05 2 664 74 78 ARG HD3 H 3.4201 0.05 2 665 74 78 ARG C C 173.6520 0.5 1 666 74 78 ARG CA C 55.7799 0.5 1 667 74 78 ARG CB C 29.5852 0.5 1 668 74 78 ARG CG C 27.8380 0.5 1 669 74 78 ARG CD C 42.4754 0.5 1 670 74 78 ARG N N 122.2331 0.5 1 671 75 79 LYS H H 8.9268 0.05 1 672 75 79 LYS HA H 4.2274 0.05 1 673 75 79 LYS HB2 H 1.9365 0.05 2 674 75 79 LYS C C 174.3356 0.5 1 675 75 79 LYS CA C 58.9861 0.5 1 676 75 79 LYS CB C 32.0720 0.5 1 677 75 79 LYS N N 128.1974 0.5 1 678 76 80 GLY H H 8.9434 0.05 1 679 76 80 GLY HA2 H 4.3820 0.05 2 680 76 80 GLY HA3 H 3.8157 0.05 2 681 76 80 GLY C C 176.5360 0.5 1 682 76 80 GLY CA C 45.9917 0.5 1 683 76 80 GLY N N 114.7299 0.5 1 684 77 81 PHE H H 8.2813 0.05 1 685 77 81 PHE HA H 3.3472 0.05 1 686 77 81 PHE HB2 H 3.1073 0.05 2 687 77 81 PHE HB3 H 2.3014 0.05 2 688 77 81 PHE C C 174.0369 0.5 1 689 77 81 PHE CA C 63.0937 0.5 1 690 77 81 PHE CB C 39.8227 0.5 1 691 77 81 PHE N N 123.7699 0.5 1 692 78 82 ASN H H 9.1454 0.05 1 693 78 82 ASN HA H 4.4483 0.05 1 694 78 82 ASN HB2 H 2.8699 0.05 2 695 78 82 ASN HB3 H 2.8685 0.05 2 696 78 82 ASN C C 171.2900 0.5 1 697 78 82 ASN CA C 56.0597 0.5 1 698 78 82 ASN CB C 36.4013 0.5 1 699 78 82 ASN N N 119.8120 0.5 1 700 79 83 GLU H H 9.5603 0.05 1 701 79 83 GLU HA H 4.1942 0.05 1 702 79 83 GLU HB2 H 2.1248 0.05 2 703 79 83 GLU HB3 H 2.1416 0.05 2 704 79 83 GLU HG3 H 2.6295 0.05 2 705 79 83 GLU C C 172.2223 0.5 1 706 79 83 GLU CA C 60.9224 0.5 1 707 79 83 GLU CB C 28.2638 0.5 1 708 79 83 GLU CG C 37.4353 0.5 1 709 79 83 GLU N N 124.4106 0.5 1 710 80 84 GLY H H 8.3640 0.05 1 711 80 84 GLY HA2 H 3.4232 0.05 2 712 80 84 GLY HA3 H 4.0130 0.05 2 713 80 84 GLY C C 176.4452 0.5 1 714 80 84 GLY CA C 46.7266 0.5 1 715 80 84 GLY N N 111.3876 0.5 1 716 81 85 LEU H H 8.2941 0.05 1 717 81 85 LEU HA H 3.9156 0.05 1 718 81 85 LEU HB2 H 1.4497 0.05 2 719 81 85 LEU HB3 H 2.0459 0.05 2 720 81 85 LEU HG H 0.9827 0.05 1 721 81 85 LEU HD1 H 0.9931 0.05 2 722 81 85 LEU HD2 H 0.8109 0.05 2 723 81 85 LEU C C 172.2848 0.5 1 724 81 85 LEU CA C 56.7950 0.5 1 725 81 85 LEU CB C 41.1134 0.5 1 726 81 85 LEU CG C 25.8828 0.5 1 727 81 85 LEU CD1 C 25.9522 0.5 2 728 81 85 LEU CD2 C 21.5028 0.5 2 729 81 85 LEU N N 121.1530 0.5 1 730 82 86 TRP H H 7.7827 0.05 1 731 82 86 TRP HA H 4.1752 0.05 1 732 82 86 TRP HB2 H 3.6832 0.05 2 733 82 86 TRP HB3 H 3.3237 0.05 2 734 82 86 TRP C C 171.7414 0.5 1 735 82 86 TRP CA C 62.1530 0.5 1 736 82 86 TRP CB C 28.4240 0.5 1 737 82 86 TRP N N 118.8977 0.5 1 738 83 87 GLU H H 8.7791 0.05 1 739 83 87 GLU HA H 3.4244 0.05 1 740 83 87 GLU HB2 H 2.3266 0.05 2 741 83 87 GLU HB3 H 2.0670 0.05 2 742 83 87 GLU HG2 H 2.6787 0.05 2 743 83 87 GLU HG3 H 3.2355 0.05 2 744 83 87 GLU C C 172.9573 0.5 1 745 83 87 GLU CA C 60.1701 0.5 1 746 83 87 GLU CB C 31.0214 0.5 1 747 83 87 GLU CG C 37.3017 0.5 1 748 83 87 GLU N N 120.7182 0.5 1 749 84 88 ILE H H 7.6456 0.05 1 750 84 88 ILE HA H 2.4776 0.05 1 751 84 88 ILE HB H 0.8976 0.05 1 752 84 88 ILE HG12 H 0.1558 0.05 2 753 84 88 ILE HG13 H 1.0906 0.05 2 754 84 88 ILE HG2 H 0.6250 0.05 1 755 84 88 ILE HD1 H 0.4309 0.05 1 756 84 88 ILE C C 177.8730 0.5 1 757 84 88 ILE CA C 65.3847 0.5 1 758 84 88 ILE CB C 37.3612 0.5 1 759 84 88 ILE CG1 C 30.6551 0.5 1 760 84 88 ILE CG2 C 16.1346 0.5 1 761 84 88 ILE CD1 C 14.5509 0.5 1 762 84 88 ILE N N 117.9307 0.5 1 763 85 89 ASP H H 5.9111 0.05 1 764 85 89 ASP HA H 4.4544 0.05 1 765 85 89 ASP HB2 H 2.4070 0.05 2 766 85 89 ASP HB3 H 2.6279 0.05 2 767 85 89 ASP C C 174.2067 0.5 1 768 85 89 ASP CA C 54.8253 0.5 1 769 85 89 ASP CB C 42.4758 0.5 1 770 85 89 ASP N N 114.4110 0.5 1 771 86 90 ASN H H 7.4800 0.05 1 772 86 90 ASN HA H 4.5050 0.05 1 773 86 90 ASN HB2 H 1.6668 0.05 2 774 86 90 ASN HB3 H 0.7956 0.05 2 775 86 90 ASN C C 176.9909 0.5 1 776 86 90 ASN CA C 54.8547 0.5 1 777 86 90 ASN CB C 40.5817 0.5 1 778 86 90 ASN N N 114.3581 0.5 1 779 87 91 ASN H H 9.2379 0.05 1 780 87 91 ASN HA H 5.0058 0.05 1 781 87 91 ASN HB2 H 2.9200 0.05 2 782 87 91 ASN HB3 H 2.4875 0.05 2 783 87 91 ASN CA C 51.6238 0.5 1 784 87 91 ASN CB C 38.8034 0.5 1 785 87 91 ASN N N 119.1851 0.5 1 786 88 92 PRO HA H 4.3025 0.05 1 787 88 92 PRO HB2 H 1.9695 0.05 2 788 88 92 PRO HB3 H 2.0413 0.05 2 789 88 92 PRO C C 173.6899 0.5 1 790 88 92 PRO CA C 64.5583 0.5 1 791 88 92 PRO CB C 31.7813 0.5 1 792 89 93 LYS H H 8.2300 0.05 1 793 89 93 LYS HA H 4.2851 0.05 1 794 89 93 LYS HB2 H 1.9669 0.05 2 795 89 93 LYS HB3 H 1.6704 0.05 2 796 89 93 LYS C C 174.6214 0.5 1 797 89 93 LYS CA C 55.1724 0.5 1 798 89 93 LYS CB C 31.4722 0.5 1 799 89 93 LYS N N 118.0084 0.5 1 800 90 94 VAL H H 7.3353 0.05 1 801 90 94 VAL HA H 3.7792 0.05 1 802 90 94 VAL HB H 2.3718 0.05 1 803 90 94 VAL HG1 H 1.1935 0.05 2 804 90 94 VAL HG2 H 1.0206 0.05 2 805 90 94 VAL C C 178.3981 0.5 1 806 90 94 VAL CA C 62.8962 0.5 1 807 90 94 VAL CB C 31.6613 0.5 1 808 90 94 VAL CG1 C 19.3319 0.5 2 809 90 94 VAL CG2 C 22.1082 0.5 2 810 90 94 VAL N N 121.8104 0.5 1 811 91 95 LYS H H 8.1267 0.05 1 812 91 95 LYS HA H 4.0467 0.05 1 813 91 95 LYS HB2 H 1.6878 0.05 2 814 91 95 LYS HB3 H 1.5070 0.05 2 815 91 95 LYS HG2 H 1.3010 0.05 2 816 91 95 LYS HG3 H 1.2125 0.05 2 817 91 95 LYS HE2 H 2.9251 0.05 2 818 91 95 LYS C C 176.9740 0.5 1 819 91 95 LYS CA C 56.0458 0.5 1 820 91 95 LYS CB C 33.8487 0.5 1 821 91 95 LYS CG C 24.7792 0.5 1 822 91 95 LYS CE C 42.2124 0.5 1 823 91 95 LYS N N 123.6404 0.5 1 824 92 96 PHE H H 7.6925 0.05 1 825 92 96 PHE HA H 3.8170 0.05 1 826 92 96 PHE HB2 H 2.8515 0.05 2 827 92 96 PHE HB3 H 3.1534 0.05 2 828 92 96 PHE CA C 59.8652 0.5 1 829 92 96 PHE CB C 41.0641 0.5 1 830 92 96 PHE N N 124.9312 0.5 1 stop_ save_