data_15444 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of DNA binding domain of ngTRF1 ; _BMRB_accession_number 15444 _BMRB_flat_file_name bmr15444.str _Entry_type original _Submission_date 2007-08-27 _Accession_date 2007-08-27 _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 Lee Weontae . . 2 Ko Sunggeon . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 450 "13C chemical shifts" 423 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-10-21 update BMRB 'complete entry citation' 2008-08-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the DNA-binding domain of NgTRF1 reveals unique features of plant telomere-binding proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18367475 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ko Sunggeon . . 2 Jun Sung-Hoon . . 3 Bae Hansol . . 4 Byun Jung-Sue . . 5 Han Woong . . 6 Park Heeyoung . . 7 Yang 'Seong Wook' . . 8 Park Sam-Yong . . 9 Jeon 'Young Ho' . . 10 Cheong Chaejoon . . 11 Kim 'Woo Taek' . . 12 Lee Weontae . . 13 Cho Hyun-Soo . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic Acids Research' _Journal_volume 36 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2739 _Page_last 2755 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DNA binding domain of NgTRF1 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $NgTRF1 stop_ _System_molecular_weight 14000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NgTRF1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NgTRF1 _Molecular_mass 13917.033 _Mol_thiol_state 'all free' loop_ _Biological_function 'DNA binding' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; PVNQKSKRSELSQRRIRRPF SVAEVEALVEAVEHLGTGRW RDVKMRAFDNADHRTYVDLK DKWKTLVHTASIAPQQRRGE PVPQDLLDRVLAAHAYWSQQ QGKQHVEPLKILDAKAQKVG A ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 VAL 3 ASN 4 GLN 5 LYS 6 SER 7 LYS 8 ARG 9 SER 10 GLU 11 LEU 12 SER 13 GLN 14 ARG 15 ARG 16 ILE 17 ARG 18 ARG 19 PRO 20 PHE 21 SER 22 VAL 23 ALA 24 GLU 25 VAL 26 GLU 27 ALA 28 LEU 29 VAL 30 GLU 31 ALA 32 VAL 33 GLU 34 HIS 35 LEU 36 GLY 37 THR 38 GLY 39 ARG 40 TRP 41 ARG 42 ASP 43 VAL 44 LYS 45 MET 46 ARG 47 ALA 48 PHE 49 ASP 50 ASN 51 ALA 52 ASP 53 HIS 54 ARG 55 THR 56 TYR 57 VAL 58 ASP 59 LEU 60 LYS 61 ASP 62 LYS 63 TRP 64 LYS 65 THR 66 LEU 67 VAL 68 HIS 69 THR 70 ALA 71 SER 72 ILE 73 ALA 74 PRO 75 GLN 76 GLN 77 ARG 78 ARG 79 GLY 80 GLU 81 PRO 82 VAL 83 PRO 84 GLN 85 ASP 86 LEU 87 LEU 88 ASP 89 ARG 90 VAL 91 LEU 92 ALA 93 ALA 94 HIS 95 ALA 96 TYR 97 TRP 98 SER 99 GLN 100 GLN 101 GLN 102 GLY 103 LYS 104 GLN 105 HIS 106 VAL 107 GLU 108 PRO 109 LEU 110 LYS 111 ILE 112 LEU 113 ASP 114 ALA 115 LYS 116 ALA 117 GLN 118 LYS 119 VAL 120 GLY 121 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2CKX "Crystal Structure Of Ngtrf1, Double-Stranded Telomeric Repeat Binding Factor From Nicotiana Tabacum" 68.60 83 100.00 100.00 4.24e-53 PDB 2JUH "Solution Structure Of Dna Binding Domain Of Ngtrf1" 100.00 121 100.00 100.00 2.30e-81 PDB 2QHB "Crystal Structure Of Ngtrf Complexed With Telomeric Dna" 71.07 86 100.00 100.00 4.28e-55 GB AAN39330 "telomere binding protein TBP1 [Nicotiana glutinosa]" 100.00 681 100.00 100.00 1.40e-77 REF XP_009615640 "PREDICTED: telomere repeat-binding protein 4-like [Nicotiana tomentosiformis]" 100.00 680 100.00 100.00 1.63e-77 REF XP_009799099 "PREDICTED: telomere repeat-binding protein 4-like [Nicotiana sylvestris]" 100.00 677 97.52 99.17 6.31e-76 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NgTRF1 'Nicotiana tabacum' 4097 Eukaryota Viridiplantae Nicotiana tabacum 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 $NgTRF1 'recombinant technology' . Escherichia coli . pET15b 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 $NgTRF1 1 mM '[U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' NaCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NgTRF1 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 25 mM 'natural abundance' NaCl 100 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.2.5 loop_ _Vendor _Address _Electronic_address 'P.GUNTERT ET AL.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name CYANA _Version 2.4 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name CYANA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name CYANA _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name CYANA _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name CYANA _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name CYANA _Version 2.6 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details 'with Cryo-probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'with Cryo-probe' 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_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '90%H2O, 10%D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 $citations $citations 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' '3D CBCA(CO)NH' '3D HNCO' '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 entity _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 1 561 1 PRO C C 177.122 0.400 1 2 561 1 PRO CA C 63.308 0.400 1 3 561 1 PRO CB C 31.891 0.400 1 4 562 2 VAL H H 8.172 0.020 1 5 562 2 VAL C C 176.029 0.400 1 6 562 2 VAL CA C 62.814 0.400 1 7 562 2 VAL CB C 32.261 0.400 1 8 562 2 VAL N N 119.545 0.400 1 9 563 3 ASN H H 8.305 0.020 1 10 563 3 ASN C C 173.955 0.400 1 11 563 3 ASN CA C 53.276 0.400 1 12 563 3 ASN CB C 38.940 0.400 1 13 563 3 ASN N N 121.117 0.400 1 14 564 4 GLN H H 7.871 0.020 1 15 564 4 GLN C C 180.316 0.400 1 16 564 4 GLN CA C 57.419 0.400 1 17 564 4 GLN CB C 30.374 0.400 1 18 564 4 GLN N N 125.520 0.400 1 19 565 5 LYS C C 176.771 0.400 1 20 566 6 SER H H 8.191 0.020 1 21 566 6 SER C C 173.459 0.400 1 22 566 6 SER CA C 58.332 0.400 1 23 566 6 SER CB C 63.796 0.400 1 24 566 6 SER N N 116.755 0.400 1 25 567 7 LYS H H 7.947 0.020 1 26 567 7 LYS C C 180.438 0.400 1 27 567 7 LYS CA C 57.391 0.400 1 28 567 7 LYS CB C 30.396 0.400 1 29 567 7 LYS N N 127.004 0.400 1 30 568 8 ARG H H 8.330 0.020 1 31 568 8 ARG C C 176.440 0.400 1 32 568 8 ARG CA C 56.278 0.400 1 33 568 8 ARG CB C 32.757 0.400 1 34 568 8 ARG N N 122.465 0.400 1 35 569 9 SER H H 8.366 0.020 1 36 569 9 SER HA H 58.739 0.020 1 37 569 9 SER C C 176.483 0.400 1 38 569 9 SER CB C 63.588 0.400 1 39 569 9 SER N N 117.295 0.400 1 40 570 10 GLU H H 8.474 0.020 1 41 570 10 GLU C C 176.867 0.400 1 42 570 10 GLU CA C 56.993 0.400 1 43 570 10 GLU CB C 29.930 0.400 1 44 570 10 GLU N N 123.182 0.400 1 45 571 11 LEU H H 8.141 0.020 1 46 571 11 LEU C C 177.816 0.400 1 47 571 11 LEU CA C 55.729 0.400 1 48 571 11 LEU CB C 42.075 0.400 1 49 571 11 LEU N N 122.070 0.400 1 50 572 12 SER H H 8.134 0.020 1 51 572 12 SER C C 177.782 0.400 1 52 572 12 SER CA C 58.968 0.400 1 53 572 12 SER CB C 63.489 0.400 1 54 572 12 SER N N 115.757 0.400 1 55 573 13 GLN C C 174.453 0.400 1 56 574 14 ARG H H 8.292 0.020 1 57 574 14 ARG C C 176.549 0.400 1 58 574 14 ARG N N 123.386 0.400 1 59 575 15 ARG C C 175.941 0.400 1 60 575 15 ARG CA C 56.034 0.400 1 61 575 15 ARG CB C 30.726 0.400 1 62 576 16 ILE H H 8.233 0.020 1 63 576 16 ILE C C 176.049 0.400 1 64 576 16 ILE CA C 60.858 0.400 1 65 576 16 ILE CB C 38.241 0.400 1 66 576 16 ILE N N 123.686 0.400 1 67 577 17 ARG H H 8.475 0.020 1 68 577 17 ARG C C 175.844 0.400 1 69 577 17 ARG CA C 55.544 0.400 1 70 577 17 ARG CB C 30.673 0.400 1 71 577 17 ARG N N 126.779 0.400 1 72 578 18 ARG H H 8.807 0.020 1 73 578 18 ARG C C 174.928 0.400 1 74 578 18 ARG CA C 53.710 0.400 1 75 578 18 ARG CB C 30.569 0.400 1 76 578 18 ARG N N 124.624 0.400 1 77 579 19 PRO C C 177.082 0.400 1 78 579 19 PRO CA C 63.007 0.400 1 79 579 19 PRO CB C 32.015 0.400 1 80 580 20 PHE H H 9.248 0.020 1 81 580 20 PHE HA H 4.653 0.020 1 82 580 20 PHE HB2 H 2.918 0.020 2 83 580 20 PHE HB3 H 2.918 0.020 2 84 580 20 PHE HD1 H 7.227 0.020 1 85 580 20 PHE C C 177.208 0.400 1 86 580 20 PHE CA C 57.532 0.400 1 87 580 20 PHE CB C 39.678 0.400 1 88 580 20 PHE N N 124.679 0.400 1 89 581 21 SER H H 9.389 0.020 1 90 581 21 SER HA H 4.662 0.020 1 91 581 21 SER HB2 H 4.425 0.020 2 92 581 21 SER HB3 H 4.062 0.020 2 93 581 21 SER C C 175.437 0.400 1 94 581 21 SER CA C 56.576 0.400 1 95 581 21 SER CB C 65.349 0.400 1 96 581 21 SER N N 121.633 0.400 1 97 582 22 VAL H H 8.904 0.020 1 98 582 22 VAL HA H 3.664 0.020 1 99 582 22 VAL HB H 2.059 0.020 1 100 582 22 VAL HG1 H 0.952 0.020 2 101 582 22 VAL HG2 H 1.087 0.020 2 102 582 22 VAL C C 177.778 0.400 1 103 582 22 VAL CA C 67.503 0.400 1 104 582 22 VAL CB C 31.269 0.400 1 105 582 22 VAL CG1 C 21.459 0.400 1 106 582 22 VAL CG2 C 23.314 0.400 1 107 582 22 VAL N N 122.036 0.400 1 108 583 23 ALA H H 8.225 0.020 1 109 583 23 ALA HA H 4.260 0.020 1 110 583 23 ALA HB H 1.380 0.020 1 111 583 23 ALA C C 181.576 0.400 1 112 583 23 ALA CA C 55.113 0.400 1 113 583 23 ALA CB C 18.067 0.400 1 114 583 23 ALA N N 121.856 0.400 1 115 584 24 GLU H H 7.975 0.020 1 116 584 24 GLU HA H 4.181 0.020 1 117 584 24 GLU HB2 H 2.695 0.020 2 118 584 24 GLU HB3 H 2.205 0.020 2 119 584 24 GLU HG2 H 2.658 0.020 2 120 584 24 GLU HG3 H 2.165 0.020 2 121 584 24 GLU C C 179.104 0.400 1 122 584 24 GLU CA C 59.806 0.400 1 123 584 24 GLU CB C 32.549 0.400 1 124 584 24 GLU CG C 39.050 0.400 1 125 584 24 GLU N N 119.219 0.400 1 126 585 25 VAL H H 8.531 0.020 1 127 585 25 VAL HA H 3.627 0.020 1 128 585 25 VAL HB H 2.393 0.020 1 129 585 25 VAL HG1 H 0.896 0.020 2 130 585 25 VAL HG2 H 1.071 0.020 2 131 585 25 VAL C C 177.613 0.400 1 132 585 25 VAL CA C 68.205 0.400 1 133 585 25 VAL CB C 30.872 0.400 1 134 585 25 VAL CG1 C 23.150 0.400 1 135 585 25 VAL CG2 C 24.038 0.400 1 136 585 25 VAL N N 120.818 0.400 1 137 586 26 GLU H H 8.774 0.020 1 138 586 26 GLU HA H 3.754 0.020 1 139 586 26 GLU HB2 H 2.163 0.020 2 140 586 26 GLU HB3 H 2.088 0.020 2 141 586 26 GLU HG2 H 2.269 0.020 2 142 586 26 GLU HG3 H 2.269 0.020 2 143 586 26 GLU C C 177.677 0.400 1 144 586 26 GLU CA C 60.629 0.400 1 145 586 26 GLU CB C 28.976 0.400 1 146 586 26 GLU CG C 36.639 0.400 1 147 586 26 GLU N N 119.966 0.400 1 148 587 27 ALA H H 7.944 0.020 1 149 587 27 ALA HA H 4.155 0.020 1 150 587 27 ALA HB H 1.326 0.020 1 151 587 27 ALA C C 180.718 0.400 1 152 587 27 ALA CA C 54.858 0.400 1 153 587 27 ALA CB C 18.061 0.400 1 154 587 27 ALA N N 120.560 0.400 1 155 588 28 LEU H H 8.513 0.020 1 156 588 28 LEU HA H 4.213 0.020 1 157 588 28 LEU HB2 H 1.853 0.020 2 158 588 28 LEU HB3 H 2.609 0.020 2 159 588 28 LEU HD1 H 1.215 0.020 2 160 588 28 LEU HD2 H 0.979 0.020 2 161 588 28 LEU HG H 1.869 0.020 1 162 588 28 LEU C C 176.933 0.400 1 163 588 28 LEU CA C 58.824 0.400 1 164 588 28 LEU CB C 42.628 0.400 1 165 588 28 LEU CD1 C 24.961 0.400 1 166 588 28 LEU CD2 C 27.057 0.400 1 167 588 28 LEU CG C 27.675 0.400 1 168 588 28 LEU N N 120.511 0.400 1 169 589 29 VAL H H 8.843 0.020 1 170 589 29 VAL HA H 3.683 0.020 1 171 589 29 VAL HB H 2.169 0.020 1 172 589 29 VAL HG1 H 0.924 0.020 2 173 589 29 VAL HG2 H 1.148 0.020 2 174 589 29 VAL C C 176.959 0.400 1 175 589 29 VAL CA C 67.545 0.400 1 176 589 29 VAL CB C 31.736 0.400 1 177 589 29 VAL CG1 C 21.490 0.400 1 178 589 29 VAL CG2 C 24.349 0.400 1 179 589 29 VAL N N 118.748 0.400 1 180 590 30 GLU H H 8.580 0.020 1 181 590 30 GLU HA H 4.314 0.020 1 182 590 30 GLU HB2 H 2.134 0.020 2 183 590 30 GLU HB3 H 2.017 0.020 2 184 590 30 GLU HG2 H 2.484 0.020 2 185 590 30 GLU HG3 H 2.269 0.020 2 186 590 30 GLU C C 179.175 0.400 1 187 590 30 GLU CA C 59.672 0.400 1 188 590 30 GLU CB C 28.868 0.400 1 189 590 30 GLU CG C 36.443 0.400 1 190 590 30 GLU N N 120.019 0.400 1 191 591 31 ALA H H 7.825 0.020 1 192 591 31 ALA HA H 3.928 0.020 1 193 591 31 ALA HB H 1.627 0.020 1 194 591 31 ALA C C 179.261 0.400 1 195 591 31 ALA CA C 55.444 0.400 1 196 591 31 ALA CB C 20.010 0.400 1 197 591 31 ALA N N 119.581 0.400 1 198 592 32 VAL H H 8.366 0.020 1 199 592 32 VAL HA H 3.098 0.020 1 200 592 32 VAL HB H 1.434 0.020 1 201 592 32 VAL HG1 H -0.540 0.020 2 202 592 32 VAL HG2 H 0.298 0.020 2 203 592 32 VAL C C 179.408 0.400 1 204 592 32 VAL CA C 65.457 0.400 1 205 592 32 VAL CB C 31.127 0.400 1 206 592 32 VAL CG1 C 20.663 0.400 1 207 592 32 VAL CG2 C 23.203 0.400 1 208 592 32 VAL N N 120.727 0.400 1 209 593 33 GLU H H 9.119 0.020 1 210 593 33 GLU HA H 3.832 0.020 1 211 593 33 GLU HB2 H 2.646 0.020 2 212 593 33 GLU HB3 H 1.762 0.020 2 213 593 33 GLU HG2 H 2.597 0.020 2 214 593 33 GLU HG3 H 2.248 0.020 2 215 593 33 GLU C C 178.743 0.400 1 216 593 33 GLU CA C 60.784 0.400 1 217 593 33 GLU CB C 29.311 0.400 1 218 593 33 GLU CG C 37.601 0.400 1 219 593 33 GLU N N 120.652 0.400 1 220 594 34 HIS H H 7.465 0.020 1 221 594 34 HIS HA H 4.430 0.020 1 222 594 34 HIS HB2 H 3.037 0.020 2 223 594 34 HIS HB3 H 3.037 0.020 2 224 594 34 HIS C C 176.330 0.400 1 225 594 34 HIS CA C 59.624 0.400 1 226 594 34 HIS CB C 30.871 0.400 1 227 594 34 HIS N N 113.270 0.400 1 228 595 35 LEU H H 8.499 0.020 1 229 595 35 LEU HA H 3.994 0.020 1 230 595 35 LEU HB2 H 1.416 0.020 2 231 595 35 LEU HB3 H 0.810 0.020 2 232 595 35 LEU HD1 H 0.703 0.020 2 233 595 35 LEU HD2 H 0.586 0.020 2 234 595 35 LEU HG H 1.553 0.020 1 235 595 35 LEU C C 176.960 0.400 1 236 595 35 LEU CA C 55.200 0.400 1 237 595 35 LEU CB C 44.234 0.400 1 238 595 35 LEU CD1 C 22.447 0.400 1 239 595 35 LEU CD2 C 26.210 0.400 1 240 595 35 LEU CG C 26.846 0.400 1 241 595 35 LEU N N 116.453 0.400 1 242 596 36 GLY H H 8.302 0.020 1 243 596 36 GLY HA2 H 2.055 0.020 2 244 596 36 GLY HA3 H 1.166 0.020 2 245 596 36 GLY C C 173.344 0.400 1 246 596 36 GLY CA C 41.113 0.400 1 247 596 36 GLY N N 111.506 0.400 1 248 597 37 THR H H 6.319 0.020 1 249 597 37 THR HA H 3.156 0.020 1 250 597 37 THR HB H 4.626 0.020 1 251 597 37 THR HG2 H 0.776 0.020 1 252 597 37 THR C C 173.702 0.400 1 253 597 37 THR CA C 60.592 0.400 1 254 597 37 THR CB C 68.410 0.400 1 255 597 37 THR CG2 C 22.091 0.400 1 256 597 37 THR N N 103.044 0.400 1 257 598 38 GLY H H 7.767 0.020 1 258 598 38 GLY HA2 H 4.350 0.020 2 259 598 38 GLY HA3 H 3.384 0.020 2 260 598 38 GLY C C 174.718 0.400 1 261 598 38 GLY CA C 44.982 0.400 1 262 598 38 GLY N N 109.247 0.400 1 263 599 39 ARG H H 8.000 0.020 1 264 599 39 ARG HA H 4.539 0.020 1 265 599 39 ARG HB2 H 1.932 0.020 2 266 599 39 ARG HB3 H 0.850 0.020 2 267 599 39 ARG HD2 H 2.969 0.020 2 268 599 39 ARG HD3 H 2.969 0.020 2 269 599 39 ARG HG2 H 1.372 0.020 2 270 599 39 ARG HG3 H 1.142 0.020 2 271 599 39 ARG C C 176.423 0.400 1 272 599 39 ARG CA C 53.908 0.400 1 273 599 39 ARG CB C 31.111 0.400 1 274 599 39 ARG CD C 44.243 0.400 1 275 599 39 ARG CG C 25.540 0.400 1 276 599 39 ARG N N 123.510 0.400 1 277 600 40 TRP H H 7.252 0.020 1 278 600 40 TRP HA H 3.980 0.020 1 279 600 40 TRP HB2 H 3.600 0.020 2 280 600 40 TRP HB3 H 2.962 0.020 2 281 600 40 TRP HD1 H 7.462 0.020 1 282 600 40 TRP HE1 H 10.068 0.020 1 283 600 40 TRP C C 178.493 0.400 1 284 600 40 TRP CA C 60.289 0.400 1 285 600 40 TRP CB C 29.055 0.400 1 286 600 40 TRP N N 121.127 0.400 1 287 600 40 TRP NE1 N 131.353 0.400 1 288 601 41 ARG H H 8.626 0.020 1 289 601 41 ARG HA H 3.871 0.020 1 290 601 41 ARG HB2 H 1.215 0.020 2 291 601 41 ARG HB3 H 1.006 0.020 2 292 601 41 ARG HD2 H 2.860 0.020 2 293 601 41 ARG HD3 H 2.860 0.020 2 294 601 41 ARG HG2 H 1.580 0.020 2 295 601 41 ARG HG3 H 1.462 0.020 2 296 601 41 ARG C C 178.670 0.400 1 297 601 41 ARG CA C 60.046 0.400 1 298 601 41 ARG CB C 28.265 0.400 1 299 601 41 ARG CD C 43.010 0.400 1 300 601 41 ARG CG C 28.981 0.400 1 301 601 41 ARG N N 118.918 0.400 1 302 602 42 ASP H H 7.388 0.020 1 303 602 42 ASP HA H 4.391 0.020 1 304 602 42 ASP HB2 H 2.656 0.020 2 305 602 42 ASP HB3 H 2.545 0.020 2 306 602 42 ASP C C 179.007 0.400 1 307 602 42 ASP CA C 57.124 0.400 1 308 602 42 ASP CB C 40.240 0.400 1 309 602 42 ASP N N 120.451 0.400 1 310 603 43 VAL H H 8.057 0.020 1 311 603 43 VAL HA H 3.289 0.020 1 312 603 43 VAL HB H 2.266 0.020 1 313 603 43 VAL HG1 H 1.064 0.020 2 314 603 43 VAL HG2 H 0.485 0.020 2 315 603 43 VAL C C 177.187 0.400 1 316 603 43 VAL CA C 67.068 0.400 1 317 603 43 VAL CB C 31.649 0.400 1 318 603 43 VAL CG1 C 21.360 0.400 1 319 603 43 VAL CG2 C 23.192 0.400 1 320 603 43 VAL N N 123.842 0.400 1 321 604 44 LYS H H 8.131 0.020 1 322 604 44 LYS HA H 3.988 0.020 1 323 604 44 LYS HB2 H 2.365 0.020 2 324 604 44 LYS HB3 H 1.763 0.020 2 325 604 44 LYS C C 177.815 0.400 1 326 604 44 LYS CA C 60.055 0.400 1 327 604 44 LYS CB C 31.724 0.400 1 328 604 44 LYS N N 120.062 0.400 1 329 605 45 MET H H 7.657 0.020 1 330 605 45 MET HA H 4.131 0.020 1 331 605 45 MET HB2 H 2.067 0.020 2 332 605 45 MET HB3 H 2.067 0.020 2 333 605 45 MET HG2 H 2.667 0.020 2 334 605 45 MET HG3 H 2.583 0.020 2 335 605 45 MET C C 176.959 0.400 1 336 605 45 MET CA C 57.957 0.400 1 337 605 45 MET CB C 32.475 0.400 1 338 605 45 MET CG C 32.110 0.400 1 339 605 45 MET N N 116.308 0.400 1 340 606 46 ARG H H 7.921 0.020 1 341 606 46 ARG HA H 4.003 0.020 1 342 606 46 ARG HB2 H 1.611 0.020 2 343 606 46 ARG HB3 H 1.820 0.020 2 344 606 46 ARG HD2 H 2.835 0.020 2 345 606 46 ARG HD3 H 2.835 0.020 2 346 606 46 ARG HG2 H 1.595 0.020 2 347 606 46 ARG HG3 H 1.394 0.020 2 348 606 46 ARG C C 177.374 0.400 1 349 606 46 ARG CA C 58.529 0.400 1 350 606 46 ARG CB C 30.696 0.400 1 351 606 46 ARG CD C 43.615 0.400 1 352 606 46 ARG CG C 28.057 0.400 1 353 606 46 ARG N N 117.599 0.400 1 354 607 47 ALA H H 7.637 0.020 1 355 607 47 ALA HA H 4.505 0.020 1 356 607 47 ALA HB H 1.135 0.020 1 357 607 47 ALA C C 176.498 0.400 1 358 607 47 ALA CA C 52.129 0.400 1 359 607 47 ALA CB C 23.252 0.400 1 360 607 47 ALA N N 116.289 0.400 1 361 608 48 PHE H H 8.312 0.020 1 362 608 48 PHE HA H 4.854 0.020 1 363 608 48 PHE HB2 H 3.569 0.020 2 364 608 48 PHE HB3 H 2.769 0.020 2 365 608 48 PHE HD1 H 7.123 0.020 1 366 608 48 PHE C C 176.827 0.400 1 367 608 48 PHE CA C 56.458 0.400 1 368 608 48 PHE CB C 40.981 0.400 1 369 608 48 PHE N N 116.582 0.400 1 370 609 49 ASP H H 8.567 0.020 1 371 609 49 ASP HA H 4.278 0.020 1 372 609 49 ASP HB2 H 2.951 0.020 2 373 609 49 ASP HB3 H 2.671 0.020 2 374 609 49 ASP C C 176.930 0.400 1 375 609 49 ASP CA C 57.319 0.400 1 376 609 49 ASP CB C 41.086 0.400 1 377 609 49 ASP N N 124.561 0.400 1 378 610 50 ASN H H 8.295 0.020 1 379 610 50 ASN HA H 4.741 0.020 1 380 610 50 ASN HB2 H 2.808 0.020 2 381 610 50 ASN HB3 H 2.737 0.020 2 382 610 50 ASN C C 174.096 0.400 1 383 610 50 ASN CA C 52.485 0.400 1 384 610 50 ASN CB C 38.393 0.400 1 385 610 50 ASN N N 115.488 0.400 1 386 611 51 ALA H H 7.276 0.020 1 387 611 51 ALA HA H 4.671 0.020 1 388 611 51 ALA HB H 1.215 0.020 1 389 611 51 ALA C C 176.529 0.400 1 390 611 51 ALA CA C 50.290 0.400 1 391 611 51 ALA CB C 18.518 0.400 1 392 611 51 ALA N N 123.285 0.400 1 393 612 52 ASP H H 8.642 0.020 1 394 612 52 ASP HA H 4.224 0.020 1 395 612 52 ASP HB2 H 2.608 0.020 2 396 612 52 ASP HB3 H 2.608 0.020 2 397 612 52 ASP C C 176.557 0.400 1 398 612 52 ASP CA C 56.625 0.400 1 399 612 52 ASP CB C 40.376 0.400 1 400 612 52 ASP N N 124.402 0.400 1 401 613 53 HIS H H 8.527 0.020 1 402 613 53 HIS HA H 4.447 0.020 1 403 613 53 HIS HB2 H 3.182 0.020 2 404 613 53 HIS HB3 H 2.888 0.020 2 405 613 53 HIS C C 174.329 0.400 1 406 613 53 HIS CA C 56.470 0.400 1 407 613 53 HIS CB C 29.670 0.400 1 408 613 53 HIS N N 114.465 0.400 1 409 614 54 ARG H H 7.240 0.020 1 410 614 54 ARG C C 174.779 0.400 1 411 614 54 ARG CA C 52.407 0.400 1 412 614 54 ARG CB C 29.179 0.400 1 413 614 54 ARG CD C 43.078 0.400 1 414 614 54 ARG N N 119.924 0.400 1 415 615 55 THR H H 8.712 0.020 1 416 615 55 THR HA H 4.599 0.020 1 417 615 55 THR HB H 4.422 0.020 1 418 615 55 THR HG2 H 1.166 0.020 1 419 615 55 THR C C 176.151 0.400 1 420 615 55 THR CA C 60.298 0.400 1 421 615 55 THR CB C 71.745 0.400 1 422 615 55 THR CG2 C 21.312 0.400 1 423 615 55 THR N N 114.795 0.400 1 424 616 56 TYR H H 8.739 0.020 1 425 616 56 TYR HA H 4.137 0.020 1 426 616 56 TYR HB2 H 3.001 0.020 2 427 616 56 TYR HB3 H 2.859 0.020 2 428 616 56 TYR HD1 H 7.092 0.020 1 429 616 56 TYR C C 176.245 0.400 1 430 616 56 TYR CA C 60.748 0.400 1 431 616 56 TYR CB C 36.674 0.400 1 432 616 56 TYR N N 117.824 0.400 1 433 617 57 VAL H H 6.428 0.020 1 434 617 57 VAL HA H 3.150 0.020 1 435 617 57 VAL HB H 1.485 0.020 1 436 617 57 VAL HG1 H 0.410 0.020 2 437 617 57 VAL HG2 H 0.647 0.020 2 438 617 57 VAL C C 176.875 0.400 1 439 617 57 VAL CA C 65.220 0.400 1 440 617 57 VAL CB C 31.687 0.400 1 441 617 57 VAL CG1 C 21.867 0.400 1 442 617 57 VAL CG2 C 21.288 0.400 1 443 617 57 VAL N N 119.753 0.400 1 444 618 58 ASP H H 7.283 0.020 1 445 618 58 ASP HA H 4.144 0.020 1 446 618 58 ASP HB2 H 2.897 0.020 2 447 618 58 ASP HB3 H 2.577 0.020 2 448 618 58 ASP C C 179.589 0.400 1 449 618 58 ASP CA C 57.150 0.400 1 450 618 58 ASP CB C 40.803 0.400 1 451 618 58 ASP N N 120.392 0.400 1 452 619 59 LEU H H 7.549 0.020 1 453 619 59 LEU HA H 3.728 0.020 1 454 619 59 LEU HB2 H 1.981 0.020 2 455 619 59 LEU HB3 H 1.277 0.020 2 456 619 59 LEU HD1 H 0.729 0.020 2 457 619 59 LEU HD2 H 0.094 0.020 2 458 619 59 LEU HG H 1.834 0.020 1 459 619 59 LEU C C 175.982 0.400 1 460 619 59 LEU CA C 57.538 0.400 1 461 619 59 LEU CB C 40.310 0.400 1 462 619 59 LEU CD1 C 26.263 0.400 1 463 619 59 LEU CD2 C 21.134 0.400 1 464 619 59 LEU CG C 25.517 0.400 1 465 619 59 LEU N N 118.454 0.400 1 466 620 60 LYS H H 6.958 0.020 1 467 620 60 LYS C C 178.504 0.400 1 468 620 60 LYS CA C 58.771 0.400 1 469 620 60 LYS CB C 31.183 0.400 1 470 620 60 LYS CD C 29.864 0.400 1 471 620 60 LYS CG C 24.634 0.400 1 472 620 60 LYS N N 121.417 0.400 1 473 621 61 ASP H H 8.090 0.020 1 474 621 61 ASP HA H 4.157 0.020 1 475 621 61 ASP HB2 H 2.509 0.020 2 476 621 61 ASP HB3 H 2.424 0.020 2 477 621 61 ASP C C 178.749 0.400 1 478 621 61 ASP CA C 57.066 0.400 1 479 621 61 ASP CB C 40.286 0.400 1 480 621 61 ASP N N 118.631 0.400 1 481 622 62 LYS H H 7.901 0.020 1 482 622 62 LYS HA H 3.935 0.020 1 483 622 62 LYS HB2 H 1.517 0.020 2 484 622 62 LYS HB3 H 1.299 0.020 2 485 622 62 LYS C C 178.404 0.400 1 486 622 62 LYS CA C 56.681 0.400 1 487 622 62 LYS CB C 30.755 0.400 1 488 622 62 LYS N N 121.036 0.400 1 489 623 63 TRP H H 8.342 0.020 1 490 623 63 TRP HA H 4.140 0.020 1 491 623 63 TRP HB2 H 3.255 0.020 2 492 623 63 TRP HB3 H 3.255 0.020 2 493 623 63 TRP HD1 H 7.336 0.020 1 494 623 63 TRP HE1 H 11.259 0.020 1 495 623 63 TRP C C 176.287 0.400 1 496 623 63 TRP CA C 60.738 0.400 1 497 623 63 TRP CB C 30.216 0.400 1 498 623 63 TRP N N 120.862 0.400 1 499 623 63 TRP NE1 N 132.799 0.400 1 500 624 64 LYS H H 7.723 0.020 1 501 624 64 LYS HA H 3.634 0.020 1 502 624 64 LYS HB2 H 1.884 0.020 2 503 624 64 LYS HB3 H 1.884 0.020 2 504 624 64 LYS HD2 H 1.617 0.020 2 505 624 64 LYS HD3 H 1.617 0.020 2 506 624 64 LYS HE2 H 2.905 0.020 2 507 624 64 LYS HE3 H 2.905 0.020 2 508 624 64 LYS HG2 H 1.351 0.020 2 509 624 64 LYS HG3 H 1.351 0.020 2 510 624 64 LYS C C 180.070 0.400 1 511 624 64 LYS CA C 60.174 0.400 1 512 624 64 LYS CB C 31.826 0.400 1 513 624 64 LYS N N 116.210 0.400 1 514 625 65 THR H H 7.844 0.020 1 515 625 65 THR HA H 3.990 0.020 1 516 625 65 THR HB H 4.185 0.020 1 517 625 65 THR HG2 H 1.166 0.020 1 518 625 65 THR C C 177.065 0.400 1 519 625 65 THR CA C 65.872 0.400 1 520 625 65 THR CB C 68.623 0.400 1 521 625 65 THR CG2 C 21.824 0.400 1 522 625 65 THR N N 113.693 0.400 1 523 626 66 LEU H H 8.331 0.020 1 524 626 66 LEU HA H 3.729 0.020 1 525 626 66 LEU HB2 H 0.882 0.020 2 526 626 66 LEU HB3 H 1.751 0.020 2 527 626 66 LEU HD1 H 0.682 0.020 2 528 626 66 LEU HD2 H 0.653 0.020 2 529 626 66 LEU HG H 1.535 0.020 1 530 626 66 LEU C C 177.797 0.400 1 531 626 66 LEU CA C 58.011 0.400 1 532 626 66 LEU CB C 41.682 0.400 1 533 626 66 LEU CD1 C 27.088 0.400 1 534 626 66 LEU CD2 C 23.371 0.400 1 535 626 66 LEU CG C 26.521 0.400 1 536 626 66 LEU N N 126.742 0.400 1 537 627 67 VAL H H 7.883 0.020 1 538 627 67 VAL HA H 2.771 0.020 1 539 627 67 VAL HB H 1.500 0.020 1 540 627 67 VAL HG1 H 0.083 0.020 2 541 627 67 VAL HG2 H -0.058 0.020 2 542 627 67 VAL C C 178.510 0.400 1 543 627 67 VAL CA C 66.799 0.400 1 544 627 67 VAL CB C 31.153 0.400 1 545 627 67 VAL CG1 C 19.661 0.400 1 546 627 67 VAL CG2 C 22.469 0.400 1 547 627 67 VAL N N 120.116 0.400 1 548 628 68 HIS H H 7.513 0.020 1 549 628 68 HIS HA H 4.043 0.020 1 550 628 68 HIS HB2 H 3.117 0.020 2 551 628 68 HIS HB3 H 3.003 0.020 2 552 628 68 HIS C C 177.438 0.400 1 553 628 68 HIS CA C 60.212 0.400 1 554 628 68 HIS CB C 30.066 0.400 1 555 628 68 HIS N N 119.264 0.400 1 556 629 69 THR H H 8.380 0.020 1 557 629 69 THR HA H 3.512 0.020 1 558 629 69 THR HB H 4.121 0.020 1 559 629 69 THR HG2 H 1.095 0.020 1 560 629 69 THR C C 174.951 0.400 1 561 629 69 THR CA C 66.986 0.400 1 562 629 69 THR CB C 68.669 0.400 1 563 629 69 THR CG2 C 21.527 0.400 1 564 629 69 THR N N 115.728 0.400 1 565 630 70 ALA H H 8.344 0.020 1 566 630 70 ALA HA H 3.822 0.020 1 567 630 70 ALA HB H 1.294 0.020 1 568 630 70 ALA C C 177.784 0.400 1 569 630 70 ALA CA C 53.949 0.400 1 570 630 70 ALA CB C 19.341 0.400 1 571 630 70 ALA N N 119.768 0.400 1 572 631 71 SER H H 7.489 0.020 1 573 631 71 SER HA H 4.216 0.020 1 574 631 71 SER HB2 H 3.897 0.020 2 575 631 71 SER HB3 H 3.803 0.020 2 576 631 71 SER C C 173.274 0.400 1 577 631 71 SER CA C 59.750 0.400 1 578 631 71 SER CB C 63.906 0.400 1 579 631 71 SER N N 110.936 0.400 1 580 632 72 ILE H H 7.101 0.020 1 581 632 72 ILE HA H 4.317 0.020 1 582 632 72 ILE HB H 1.808 0.020 1 583 632 72 ILE HD1 H 0.501 0.020 1 584 632 72 ILE HG12 H 1.170 0.020 2 585 632 72 ILE HG13 H 1.170 0.020 2 586 632 72 ILE HG2 H 0.606 0.020 1 587 632 72 ILE C C 174.635 0.400 1 588 632 72 ILE CA C 59.980 0.400 1 589 632 72 ILE CB C 39.465 0.400 1 590 632 72 ILE CD1 C 13.368 0.400 1 591 632 72 ILE CG1 C 24.462 0.400 1 592 632 72 ILE CG2 C 16.748 0.400 1 593 632 72 ILE N N 118.443 0.400 1 594 633 73 ALA H H 8.121 0.020 1 595 633 73 ALA HA H 4.363 0.020 1 596 633 73 ALA HB H 1.328 0.020 1 597 633 73 ALA C C 176.960 0.400 1 598 633 73 ALA CA C 50.619 0.400 1 599 633 73 ALA CB C 17.438 0.400 1 600 633 73 ALA N N 125.374 0.400 1 601 634 74 PRO HA H 3.704 0.020 1 602 634 74 PRO HB2 H 2.300 0.020 2 603 634 74 PRO HB3 H 1.897 0.020 2 604 634 74 PRO HD2 H 3.805 0.020 2 605 634 74 PRO HD3 H 3.805 0.020 2 606 634 74 PRO HG2 H 2.148 0.020 2 607 634 74 PRO HG3 H 1.963 0.020 2 608 634 74 PRO C C 179.191 0.400 1 609 634 74 PRO CA C 66.079 0.400 1 610 634 74 PRO CB C 32.056 0.400 1 611 634 74 PRO CG C 27.622 0.400 1 612 635 75 GLN H H 8.785 0.020 1 613 635 75 GLN HA H 4.103 0.020 1 614 635 75 GLN HB2 H 2.034 0.020 2 615 635 75 GLN HB3 H 2.034 0.020 2 616 635 75 GLN HG2 H 2.426 0.020 2 617 635 75 GLN HG3 H 2.376 0.020 2 618 635 75 GLN C C 176.714 0.400 1 619 635 75 GLN CA C 58.185 0.400 1 620 635 75 GLN CB C 27.589 0.400 1 621 635 75 GLN CG C 33.919 0.400 1 622 635 75 GLN N N 114.271 0.400 1 623 636 76 GLN H H 7.994 0.020 1 624 636 76 GLN HA H 4.281 0.020 1 625 636 76 GLN HB2 H 2.240 0.020 2 626 636 76 GLN HB3 H 1.962 0.020 2 627 636 76 GLN HG2 H 2.271 0.020 2 628 636 76 GLN HG3 H 2.271 0.020 2 629 636 76 GLN C C 175.712 0.400 1 630 636 76 GLN CA C 55.398 0.400 1 631 636 76 GLN CB C 29.817 0.400 1 632 636 76 GLN CG C 34.583 0.400 1 633 636 76 GLN N N 116.652 0.400 1 634 637 77 ARG H H 7.208 0.020 1 635 637 77 ARG C C 176.118 0.400 1 636 637 77 ARG CA C 57.313 0.400 1 637 637 77 ARG CB C 29.820 0.400 1 638 637 77 ARG CD C 44.138 0.400 1 639 637 77 ARG CG C 33.741 0.400 1 640 637 77 ARG N N 120.082 0.400 1 641 638 78 ARG H H 8.493 0.020 1 642 638 78 ARG HA H 4.531 0.020 1 643 638 78 ARG HB2 H 1.799 0.020 2 644 638 78 ARG HB3 H 1.642 0.020 2 645 638 78 ARG HD2 H 3.156 0.020 2 646 638 78 ARG HD3 H 3.091 0.020 2 647 638 78 ARG HG2 H 1.556 0.020 2 648 638 78 ARG HG3 H 1.514 0.020 2 649 638 78 ARG C C 176.469 0.400 1 650 638 78 ARG CA C 54.619 0.400 1 651 638 78 ARG CB C 32.411 0.400 1 652 638 78 ARG CD C 43.164 0.400 1 653 638 78 ARG CG C 26.803 0.400 1 654 638 78 ARG N N 122.734 0.400 1 655 639 79 GLY H H 8.453 0.020 1 656 639 79 GLY HA2 H 4.001 0.020 2 657 639 79 GLY HA3 H 3.766 0.020 2 658 639 79 GLY C C 173.877 0.400 1 659 639 79 GLY CA C 44.138 0.400 1 660 639 79 GLY N N 109.464 0.400 1 661 640 80 GLU H H 8.378 0.020 1 662 640 80 GLU HA H 4.333 0.020 1 663 640 80 GLU HB2 H 1.936 0.020 2 664 640 80 GLU HB3 H 1.871 0.020 2 665 640 80 GLU HG2 H 2.280 0.020 2 666 640 80 GLU HG3 H 2.280 0.020 2 667 640 80 GLU C C 175.392 0.400 1 668 640 80 GLU CA C 54.839 0.400 1 669 640 80 GLU CB C 29.051 0.400 1 670 640 80 GLU CG C 35.868 0.400 1 671 640 80 GLU N N 122.792 0.400 1 672 641 81 PRO HA H 4.504 0.020 1 673 641 81 PRO HB2 H 2.331 0.020 2 674 641 81 PRO HB3 H 1.805 0.020 2 675 641 81 PRO HD2 H 3.797 0.020 2 676 641 81 PRO HD3 H 3.624 0.020 2 677 641 81 PRO HG2 H 1.968 0.020 2 678 641 81 PRO HG3 H 1.968 0.020 2 679 641 81 PRO C C 176.556 0.400 1 680 641 81 PRO CA C 63.140 0.400 1 681 641 81 PRO CB C 32.069 0.400 1 682 641 81 PRO CG C 27.402 0.400 1 683 642 82 VAL H H 8.306 0.020 1 684 642 82 VAL HA H 4.353 0.020 1 685 642 82 VAL HB H 1.760 0.020 1 686 642 82 VAL HG1 H 0.847 0.020 2 687 642 82 VAL HG2 H 0.908 0.020 2 688 642 82 VAL C C 173.418 0.400 1 689 642 82 VAL CA C 59.220 0.400 1 690 642 82 VAL CB C 34.584 0.400 1 691 642 82 VAL CG1 C 21.103 0.400 1 692 642 82 VAL CG2 C 21.422 0.400 1 693 642 82 VAL N N 124.090 0.400 1 694 643 83 PRO HA H 4.284 0.020 1 695 643 83 PRO HB2 H 2.443 0.020 2 696 643 83 PRO HB3 H 1.960 0.020 2 697 643 83 PRO HD2 H 3.893 0.020 2 698 643 83 PRO HD3 H 3.475 0.020 2 699 643 83 PRO HG2 H 2.116 0.020 2 700 643 83 PRO HG3 H 2.038 0.020 2 701 643 83 PRO C C 177.687 0.400 1 702 643 83 PRO CA C 63.283 0.400 1 703 643 83 PRO CB C 32.935 0.400 1 704 643 83 PRO CG C 27.753 0.400 1 705 644 84 GLN H H 8.918 0.020 1 706 644 84 GLN HA H 3.640 0.020 1 707 644 84 GLN HB2 H 2.281 0.020 2 708 644 84 GLN HB3 H 1.948 0.020 2 709 644 84 GLN HG2 H 2.359 0.020 2 710 644 84 GLN HG3 H 2.359 0.020 2 711 644 84 GLN C C 176.575 0.400 1 712 644 84 GLN CA C 58.465 0.400 1 713 644 84 GLN CB C 28.533 0.400 1 714 644 84 GLN CG C 33.498 0.400 1 715 644 84 GLN N N 124.973 0.400 1 716 645 85 ASP H H 8.833 0.020 1 717 645 85 ASP HA H 4.347 0.020 1 718 645 85 ASP HB2 H 2.644 0.020 2 719 645 85 ASP HB3 H 2.536 0.020 2 720 645 85 ASP C C 179.175 0.400 1 721 645 85 ASP CA C 56.884 0.400 1 722 645 85 ASP CB C 39.474 0.400 1 723 645 85 ASP N N 115.699 0.400 1 724 646 86 LEU H H 7.132 0.020 1 725 646 86 LEU HA H 4.182 0.020 1 726 646 86 LEU HB2 H 1.287 0.020 2 727 646 86 LEU HB3 H 1.835 0.020 2 728 646 86 LEU HD1 H 0.902 0.020 2 729 646 86 LEU HD2 H 0.813 0.020 2 730 646 86 LEU HG H 1.668 0.020 1 731 646 86 LEU C C 178.751 0.400 1 732 646 86 LEU CA C 57.141 0.400 1 733 646 86 LEU CB C 41.678 0.400 1 734 646 86 LEU CD1 C 25.332 0.400 1 735 646 86 LEU CD2 C 24.219 0.400 1 736 646 86 LEU CG C 26.927 0.400 1 737 646 86 LEU N N 119.349 0.400 1 738 647 87 LEU H H 7.506 0.020 1 739 647 87 LEU HA H 3.793 0.020 1 740 647 87 LEU HB2 H 1.225 0.020 2 741 647 87 LEU HB3 H 2.011 0.020 2 742 647 87 LEU HD1 H 0.681 0.020 2 743 647 87 LEU HD2 H 0.532 0.020 2 744 647 87 LEU HG H 1.516 0.020 1 745 647 87 LEU C C 178.763 0.400 1 746 647 87 LEU CA C 57.970 0.400 1 747 647 87 LEU CB C 40.290 0.400 1 748 647 87 LEU CD1 C 26.268 0.400 1 749 647 87 LEU CD2 C 21.498 0.400 1 750 647 87 LEU CG C 25.782 0.400 1 751 647 87 LEU N N 119.814 0.400 1 752 648 88 ASP H H 8.867 0.020 1 753 648 88 ASP HA H 4.365 0.020 1 754 648 88 ASP HB2 H 2.763 0.020 2 755 648 88 ASP HB3 H 2.628 0.020 2 756 648 88 ASP C C 180.266 0.400 1 757 648 88 ASP CA C 57.702 0.400 1 758 648 88 ASP CB C 39.700 0.400 1 759 648 88 ASP N N 119.524 0.400 1 760 649 89 ARG H H 7.351 0.020 1 761 649 89 ARG HA H 4.132 0.020 1 762 649 89 ARG HB2 H 1.972 0.020 2 763 649 89 ARG HB3 H 2.185 0.020 2 764 649 89 ARG HD2 H 3.331 0.020 2 765 649 89 ARG HD3 H 3.331 0.020 2 766 649 89 ARG HG2 H 1.999 0.020 2 767 649 89 ARG HG3 H 1.756 0.020 2 768 649 89 ARG C C 180.174 0.400 1 769 649 89 ARG CA C 59.385 0.400 1 770 649 89 ARG CB C 31.994 0.400 1 771 649 89 ARG CG C 26.697 0.400 1 772 649 89 ARG N N 120.965 0.400 1 773 650 90 VAL H H 8.412 0.020 1 774 650 90 VAL HA H 3.808 0.020 1 775 650 90 VAL HB H 2.332 0.020 1 776 650 90 VAL HG1 H 0.060 0.020 2 777 650 90 VAL HG2 H 0.891 0.020 2 778 650 90 VAL C C 177.384 0.400 1 779 650 90 VAL CA C 66.528 0.400 1 780 650 90 VAL CB C 31.223 0.400 1 781 650 90 VAL CG1 C 20.672 0.400 1 782 650 90 VAL CG2 C 23.759 0.400 1 783 650 90 VAL N N 123.203 0.400 1 784 651 91 LEU H H 7.986 0.020 1 785 651 91 LEU HA H 4.007 0.020 1 786 651 91 LEU HB2 H 1.764 0.020 2 787 651 91 LEU HB3 H 1.621 0.020 2 788 651 91 LEU HD1 H 0.728 0.020 2 789 651 91 LEU HD2 H 0.816 0.020 2 790 651 91 LEU HG H 1.640 0.020 1 791 651 91 LEU C C 179.993 0.400 1 792 651 91 LEU CA C 58.064 0.400 1 793 651 91 LEU CB C 41.518 0.400 1 794 651 91 LEU CD1 C 23.007 0.400 1 795 651 91 LEU CD2 C 24.613 0.400 1 796 651 91 LEU CG C 26.303 0.400 1 797 651 91 LEU N N 118.258 0.400 1 798 652 92 ALA H H 8.003 0.020 1 799 652 92 ALA HA H 4.237 0.020 1 800 652 92 ALA HB H 1.486 0.020 1 801 652 92 ALA C C 180.568 0.400 1 802 652 92 ALA CA C 55.102 0.400 1 803 652 92 ALA CB C 18.153 0.400 1 804 652 92 ALA N N 121.283 0.400 1 805 653 93 ALA H H 8.485 0.020 1 806 653 93 ALA HA H 4.554 0.020 1 807 653 93 ALA HB H 1.827 0.020 1 808 653 93 ALA C C 179.361 0.400 1 809 653 93 ALA CA C 55.069 0.400 1 810 653 93 ALA CB C 18.350 0.400 1 811 653 93 ALA N N 122.215 0.400 1 812 654 94 HIS H H 9.297 0.020 1 813 654 94 HIS HA H 4.647 0.020 1 814 654 94 HIS HB2 H 3.381 0.020 2 815 654 94 HIS HB3 H 3.381 0.020 2 816 654 94 HIS C C 178.940 0.400 1 817 654 94 HIS CA C 60.635 0.400 1 818 654 94 HIS CB C 31.877 0.400 1 819 654 94 HIS N N 118.830 0.400 1 820 655 95 ALA H H 8.417 0.020 1 821 655 95 ALA HA H 3.943 0.020 1 822 655 95 ALA HB H 1.515 0.020 1 823 655 95 ALA C C 179.711 0.400 1 824 655 95 ALA CA C 55.267 0.400 1 825 655 95 ALA CB C 18.120 0.400 1 826 655 95 ALA N N 121.811 0.400 1 827 656 96 TYR H H 8.094 0.020 1 828 656 96 TYR HA H 3.941 0.020 1 829 656 96 TYR HB2 H 2.764 0.020 2 830 656 96 TYR HB3 H 3.043 0.020 2 831 656 96 TYR HD1 H 5.906 0.020 1 832 656 96 TYR C C 178.392 0.400 1 833 656 96 TYR CA C 61.557 0.400 1 834 656 96 TYR CB C 38.450 0.400 1 835 656 96 TYR N N 118.708 0.400 1 836 657 97 TRP H H 8.657 0.020 1 837 657 97 TRP HA H 4.284 0.020 1 838 657 97 TRP HB2 H 3.480 0.020 2 839 657 97 TRP HB3 H 3.078 0.020 2 840 657 97 TRP HD1 H 7.242 0.020 1 841 657 97 TRP HE1 H 9.419 0.020 1 842 657 97 TRP C C 178.807 0.400 1 843 657 97 TRP CA C 59.798 0.400 1 844 657 97 TRP CB C 29.052 0.400 1 845 657 97 TRP N N 117.975 0.400 1 846 657 97 TRP NE1 N 128.394 0.400 1 847 658 98 SER H H 8.066 0.020 1 848 658 98 SER HA H 4.268 0.020 1 849 658 98 SER HB2 H 3.793 0.020 2 850 658 98 SER HB3 H 3.709 0.020 2 851 658 98 SER C C 175.658 0.400 1 852 658 98 SER CA C 61.170 0.400 1 853 658 98 SER CB C 62.935 0.400 1 854 658 98 SER N N 115.506 0.400 1 855 659 99 GLN H H 7.331 0.020 1 856 659 99 GLN HA H 4.204 0.020 1 857 659 99 GLN HB2 H 2.073 0.020 2 858 659 99 GLN HB3 H 1.973 0.020 2 859 659 99 GLN HG2 H 2.351 0.020 2 860 659 99 GLN HG3 H 2.351 0.020 2 861 659 99 GLN C C 176.816 0.400 1 862 659 99 GLN CA C 56.783 0.400 1 863 659 99 GLN CB C 28.937 0.400 1 864 659 99 GLN N N 119.430 0.400 1 865 660 100 GLN H H 7.644 0.020 1 866 660 100 GLN HA H 4.041 0.020 1 867 660 100 GLN HB2 H 2.079 0.020 2 868 660 100 GLN HB3 H 1.804 0.020 2 869 660 100 GLN HG2 H 1.938 0.020 2 870 660 100 GLN HG3 H 1.938 0.020 2 871 660 100 GLN C C 176.579 0.400 1 872 660 100 GLN CA C 55.997 0.400 1 873 660 100 GLN CB C 28.533 0.400 1 874 660 100 GLN N N 118.275 0.400 1 875 661 101 GLN H H 7.999 0.020 1 876 661 101 GLN C C 176.694 0.400 1 877 661 101 GLN CA C 56.511 0.400 1 878 661 101 GLN CB C 28.918 0.400 1 879 661 101 GLN N N 119.223 0.400 1 880 662 102 GLY H H 8.242 0.020 1 881 662 102 GLY HA2 H 3.881 0.020 2 882 662 102 GLY HA3 H 3.881 0.020 2 883 662 102 GLY C C 174.204 0.400 1 884 662 102 GLY CA C 45.394 0.400 1 885 662 102 GLY N N 109.344 0.400 1 886 663 103 LYS H H 7.942 0.020 1 887 663 103 LYS C C 176.496 0.400 1 888 663 103 LYS CA C 56.110 0.400 1 889 663 103 LYS CB C 32.836 0.400 1 890 663 103 LYS N N 120.281 0.400 1 891 664 104 GLN H H 8.335 0.020 1 892 664 104 GLN C C 175.551 0.400 1 893 664 104 GLN CA C 55.901 0.400 1 894 664 104 GLN CB C 29.313 0.400 1 895 664 104 GLN N N 120.850 0.400 1 896 665 105 HIS HA H 4.559 0.020 1 897 665 105 HIS HB2 H 3.045 0.020 2 898 665 105 HIS HB3 H 2.994 0.020 2 899 665 105 HIS C C 174.719 0.400 1 900 665 105 HIS CA C 56.156 0.400 1 901 665 105 HIS CB C 30.624 0.400 1 902 666 106 VAL H H 7.977 0.020 1 903 666 106 VAL HA H 4.034 0.020 1 904 666 106 VAL HB H 1.909 0.020 1 905 666 106 VAL HG1 H 0.801 0.020 2 906 666 106 VAL HG2 H 0.801 0.020 2 907 666 106 VAL C C 175.441 0.400 1 908 666 106 VAL CA C 61.764 0.400 1 909 666 106 VAL CB C 33.047 0.400 1 910 666 106 VAL N N 122.556 0.400 1 911 667 107 GLU H H 8.400 0.020 1 912 667 107 GLU HA H 4.493 0.020 1 913 667 107 GLU HB2 H 1.967 0.020 2 914 667 107 GLU HB3 H 1.819 0.020 2 915 667 107 GLU HG2 H 2.236 0.020 2 916 667 107 GLU HG3 H 2.236 0.020 2 917 667 107 GLU C C 174.336 0.400 1 918 667 107 GLU CA C 54.169 0.400 1 919 667 107 GLU CB C 29.729 0.400 1 920 667 107 GLU N N 126.438 0.400 1 921 668 108 PRO C C 176.657 0.400 1 922 668 108 PRO CA C 62.913 0.400 1 923 668 108 PRO CB C 31.993 0.400 1 924 669 109 LEU H H 8.172 0.020 1 925 669 109 LEU C C 177.165 0.400 1 926 669 109 LEU CA C 55.417 0.400 1 927 669 109 LEU CB C 42.149 0.400 1 928 669 109 LEU N N 122.130 0.400 1 929 670 110 LYS H H 8.202 0.020 1 930 670 110 LYS C C 176.072 0.400 1 931 670 110 LYS CA C 55.927 0.400 1 932 670 110 LYS CB C 32.791 0.400 1 933 670 110 LYS N N 122.932 0.400 1 934 671 111 ILE H H 8.097 0.020 1 935 671 111 ILE C C 176.082 0.400 1 936 671 111 ILE CA C 60.933 0.400 1 937 671 111 ILE CB C 38.325 0.400 1 938 671 111 ILE N N 123.093 0.400 1 939 672 112 LEU H H 8.280 0.020 1 940 672 112 LEU C C 176.766 0.400 1 941 672 112 LEU CA C 55.125 0.400 1 942 672 112 LEU CB C 42.221 0.400 1 943 672 112 LEU N N 126.521 0.400 1 944 673 113 ASP H H 8.193 0.020 1 945 673 113 ASP C C 176.140 0.400 1 946 673 113 ASP CA C 53.952 0.400 1 947 673 113 ASP CB C 41.153 0.400 1 948 673 113 ASP N N 121.746 0.400 1 949 674 114 ALA H H 8.265 0.020 1 950 674 114 ALA C C 178.242 0.400 1 951 674 114 ALA CA C 53.175 0.400 1 952 674 114 ALA CB C 18.889 0.400 1 953 674 114 ALA N N 125.206 0.400 1 954 675 115 LYS H H 8.207 0.020 1 955 675 115 LYS C C 176.667 0.400 1 956 675 115 LYS CA C 56.562 0.400 1 957 675 115 LYS CB C 32.389 0.400 1 958 675 115 LYS N N 119.063 0.400 1 959 676 116 ALA H H 7.967 0.020 1 960 676 116 ALA C C 177.643 0.400 1 961 676 116 ALA CA C 52.525 0.400 1 962 676 116 ALA CB C 19.040 0.400 1 963 676 116 ALA N N 123.902 0.400 1 964 677 117 GLN H H 8.136 0.020 1 965 677 117 GLN C C 176.350 0.400 1 966 677 117 GLN CA C 55.723 0.400 1 967 677 117 GLN CB C 29.424 0.400 1 968 677 117 GLN N N 119.251 0.400 1 969 678 118 LYS H H 8.166 0.020 1 970 678 118 LYS C C 176.285 0.400 1 971 678 118 LYS CA C 56.038 0.400 1 972 678 118 LYS CB C 32.934 0.400 1 973 678 118 LYS N N 122.103 0.400 1 974 679 119 VAL H H 8.215 0.020 1 975 679 119 VAL C C 176.528 0.400 1 976 679 119 VAL CA C 62.550 0.400 1 977 679 119 VAL CB C 32.574 0.400 1 978 679 119 VAL N N 122.507 0.400 1 979 680 120 GLY H H 8.463 0.020 1 980 680 120 GLY C C 172.716 0.400 1 981 680 120 GLY CA C 45.054 0.400 1 982 680 120 GLY N N 113.772 0.400 1 983 681 121 ALA H H 7.795 0.020 1 984 681 121 ALA C C 182.657 0.400 1 985 681 121 ALA CA C 53.706 0.400 1 986 681 121 ALA CB C 20.092 0.400 1 987 681 121 ALA N N 129.225 0.400 1 stop_ save_