data_5361 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the DNA Complex of Human TRF1 ; _BMRB_accession_number 5361 _BMRB_flat_file_name bmr5361.str _Entry_type new _Submission_date 2001-05-03 _Accession_date 2001-05-03 _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 Nishikawa T. . . 2 Okamura H. . . 3 Nagadoi A. . . 4 Konig P. . . 5 Rhodes D. . . 6 Nishimura Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 599 "13C chemical shifts" 186 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2002-06-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of a Telomeric DNA Complex of Human TRF1' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21605735 _PubMed_ID 11738049 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nishikawa T. . . 2 Okamura H. . . 3 Nagadoi A. . . 4 Konig P. . . 5 Rhodes D. . . 6 Nishimura Y. . . stop_ _Journal_abbreviation Structure _Journal_volume 9 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1237 _Page_last 1251 _Year 2001 _Details . loop_ _Keyword TELOMERES 'Protein-DNA complex' 'MYB DOMAIN' Helix-turn-helix stop_ save_ ################################## # Molecular system description # ################################## save_system_TRF1 _Saveframe_category molecular_system _Mol_system_name 'TELOMERE REPEAT BINDING FACTOR 1/DNA Complex' _Abbreviation_common TRF1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TELOMERE REPEAT BINDING FACTOR 1' $TRF1 5'-D(*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3' $TRF1_DNA1 5'-D(*CP*CP*CP*TP*AP*AP*CP*CP*CP*TP*AP*AP*C)-3' $TRF1_DNA2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TRF1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Telomeric repeat binding factor 1' _Abbreviation_common TRF1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; MTPEKHRARKRQAWLWEEDK NLRSGVRKYGEGNWSKILLH YKFNNRTSVMLKDRWRTMKK LKLISSDSED ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 370 MET 2 371 THR 3 372 PRO 4 373 GLU 5 374 LYS 6 375 HIS 7 376 ARG 8 377 ALA 9 378 ARG 10 379 LYS 11 380 ARG 12 381 GLN 13 382 ALA 14 383 TRP 15 384 LEU 16 385 TRP 17 386 GLU 18 387 GLU 19 388 ASP 20 389 LYS 21 390 ASN 22 391 LEU 23 392 ARG 24 393 SER 25 394 GLY 26 395 VAL 27 396 ARG 28 397 LYS 29 398 TYR 30 399 GLY 31 400 GLU 32 401 GLY 33 402 ASN 34 403 TRP 35 404 SER 36 405 LYS 37 406 ILE 38 407 LEU 39 408 LEU 40 409 HIS 41 410 TYR 42 411 LYS 43 412 PHE 44 413 ASN 45 414 ASN 46 415 ARG 47 416 THR 48 417 SER 49 418 VAL 50 419 MET 51 420 LEU 52 421 LYS 53 422 ASP 54 423 ARG 55 424 TRP 56 425 ARG 57 426 THR 58 427 MET 59 428 LYS 60 429 LYS 61 430 LEU 62 431 LYS 63 432 LEU 64 433 ILE 65 434 SER 66 435 SER 67 436 ASP 68 437 SER 69 438 GLU 70 439 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 4210 hTRF1 75.71 53 100.00 100.00 6.12e-29 BMRB 5317 TRF1 98.57 69 100.00 100.00 2.68e-41 PDB 1BA5 "Dna-Binding Domain Of Human Telomeric Protein, Htrf1, Nmr, 18 Structures" 75.71 53 100.00 100.00 6.12e-29 PDB 1ITY "Solution Structure Of The Dna Binding Domain Of Human Trf1" 98.57 69 100.00 100.00 2.68e-41 PDB 1IV6 "Solution Structure Of The Dna Complex Of Human Trf1" 100.00 70 100.00 100.00 3.84e-42 PDB 1W0T "Htrf1 Dna-Binding Domain In Complex With Telomeric Dna" 75.71 53 100.00 100.00 7.36e-29 DBJ BAF85218 "unnamed protein product [Homo sapiens]" 100.00 439 98.57 100.00 1.12e-40 EMBL CAA63768 "telomeric DNA binding protein [Homo sapiens]" 100.00 111 98.57 100.00 2.43e-42 EMBL CAH92488 "hypothetical protein [Pongo abelii]" 100.00 436 97.14 98.57 4.44e-40 GB AAB53363 "telomeric repeat DNA-binding protein [Homo sapiens]" 100.00 419 98.57 100.00 1.37e-40 GB AAB54036 "telomeric repeat binding factor [Homo sapiens]" 100.00 439 98.57 100.00 1.17e-40 GB AAB81137 "TTAGGG repeat binding factor 1 [Homo sapiens]" 100.00 419 98.57 100.00 1.37e-40 GB AAC02531 "telomeric repeat binding factor 1 [Cricetulus griseus]" 98.57 438 98.55 100.00 1.05e-39 GB AAH29378 "Telomeric repeat binding factor (NIMA-interacting) 1 [Homo sapiens]" 100.00 419 98.57 100.00 1.43e-40 REF NP_001126467 "telomeric repeat-binding factor 1 [Pongo abelii]" 100.00 436 97.14 98.57 4.44e-40 REF NP_003209 "telomeric repeat-binding factor 1 isoform 2 [Homo sapiens]" 100.00 419 98.57 100.00 1.43e-40 REF NP_059523 "telomeric repeat-binding factor 1 isoform 1 [Homo sapiens]" 100.00 439 98.57 100.00 1.14e-40 REF XP_001164723 "PREDICTED: telomeric repeat-binding factor 1 isoform X1 [Pan troglodytes]" 100.00 439 97.14 98.57 4.20e-40 REF XP_001164763 "PREDICTED: telomeric repeat-binding factor 1 isoform X2 [Pan troglodytes]" 100.00 419 97.14 98.57 4.99e-40 SP O55036 "RecName: Full=Telomeric repeat-binding factor 1; AltName: Full=TTAGGG repeat-binding factor 1, partial [Cricetulus griseus]" 98.57 438 98.55 100.00 1.05e-39 SP P54274 "RecName: Full=Telomeric repeat-binding factor 1; AltName: Full=NIMA-interacting protein 2; AltName: Full=TTAGGG repeat-binding " 100.00 439 98.57 100.00 1.14e-40 stop_ save_ save_TRF1_DNA1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common none _Molecular_mass . _Mol_thiol_state . _Details . _Residue_count 13 _Mol_residue_sequence GTTAGGGTTAGGG loop_ _Residue_seq_code _Residue_label 1 DG 2 DT 3 DT 4 DA 5 DG 6 DG 7 DG 8 DT 9 DT 10 DA 11 DG 12 DG 13 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_TRF1_DNA2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common none _Molecular_mass . _Mol_thiol_state . _Details . _Residue_count 13 _Mol_residue_sequence CCCTAACCCTAAC loop_ _Residue_seq_code _Residue_label 1 DC 2 DC 3 DC 4 DT 5 DA 6 DA 7 DC 8 DC 9 DC 10 DT 11 DA 12 DA 13 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TRF1 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 $TRF1 'recombinant technology' . . . . . 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 $TRF1 . mM 1.5 2.5 '[U-15N; U-13C]' $TRF1_DNA1 . mM 1.5 2.5 . $TRF1_DNA2 . mM 1.5 2.5 . 'Phosphate buffer' 5 mM . . . NaCl 10 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_EMBOSS _Saveframe_category software _Name EMBOSS _Version 5.0 loop_ _Task refinement 'structure solution' stop_ _Details 'Nakai, T, Kidera, A, and Nakamura, H.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label . save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label . save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label . save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label . save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_HNHB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label . save_ save_3D_13C-NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-NOESY' _Sample_label . save_ save_3D_15N-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-NOESY' _Sample_label . save_ save_2D_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_COSY_with_or_without_isotope_filtering_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSY with or without isotope filtering' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSY with or without isotope filtering' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.05 n/a temperature 305 . K pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 1.0 internal direct cylindrical internal parallel 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.1013291 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.2514495 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'TELOMERE REPEAT BINDING FACTOR 1' _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 . 4 GLU N N 120.6 . 1 2 . 4 GLU H H 8.47 . 1 3 . 4 GLU C C 174.1 . 1 4 . 4 GLU CA C 54.6 . 1 5 . 4 GLU HA H 4.21 . 1 6 . 4 GLU HB2 H 1.98 . 2 7 . 4 GLU HB3 H 1.94 . 2 8 . 4 GLU HG2 H 2.26 . 1 9 . 4 GLU HG3 H 2.26 . 1 10 . 5 LYS N N 121.8 . 1 11 . 5 LYS H H 8.25 . 1 12 . 5 LYS CA C 53.7 . 1 13 . 5 LYS HA H 4.30 . 1 14 . 5 LYS HB2 H 1.75 . 2 15 . 5 LYS HG2 H 1.41 . 1 16 . 5 LYS HG3 H 1.41 . 1 17 . 6 HIS N N 120.1 . 1 18 . 6 HIS H H 8.45 . 1 19 . 6 HIS C C 172.5 . 1 20 . 6 HIS CA C 53.3 . 1 21 . 6 HIS HD1 H 7.17 . 1 22 . 6 HIS HE1 H 8.28 . 1 23 . 7 ARG N N 123.0 . 1 24 . 7 ARG H H 8.49 . 1 25 . 7 ARG C C 173.4 . 1 26 . 7 ARG CA C 53.6 . 1 27 . 7 ARG HA H 4.29 . 1 28 . 7 ARG CB C 27.7 . 1 29 . 7 ARG HB2 H 1.79 . 2 30 . 7 ARG HD2 H 3.23 . 1 31 . 7 ARG HD3 H 3.23 . 1 32 . 8 ALA N N 125.8 . 1 33 . 8 ALA H H 8.43 . 1 34 . 8 ALA C C 175.2 . 1 35 . 8 ALA CA C 50.2 . 1 36 . 8 ALA HA H 4.28 . 1 37 . 8 ALA CB C 16.2 . 1 38 . 8 ALA HB H 1.41 . 1 39 . 9 ARG N N 120.5 . 1 40 . 9 ARG H H 8.34 . 1 41 . 9 ARG C C 173.3 . 1 42 . 9 ARG CA C 53.4 . 1 43 . 9 ARG HA H 4.28 . 1 44 . 9 ARG CB C 28.1 . 1 45 . 9 ARG HB2 H 1.78 . 2 46 . 9 ARG HG2 H 1.65 . 1 47 . 9 ARG HG3 H 1.65 . 1 48 . 9 ARG HD2 H 3.15 . 1 49 . 9 ARG HD3 H 3.15 . 1 50 . 10 LYS N N 124.6 . 1 51 . 10 LYS H H 8.31 . 1 52 . 10 LYS C C 174.3 . 1 53 . 10 LYS CA C 53.2 . 1 54 . 10 LYS HA H 4.42 . 1 55 . 10 LYS CB C 30.0 . 1 56 . 10 LYS HB2 H 1.77 . 2 57 . 10 LYS HG2 H 1.52 . 1 58 . 10 LYS HG3 H 1.52 . 1 59 . 10 LYS HE2 H 3.05 . 1 60 . 10 LYS HE3 H 3.05 . 1 61 . 11 ARG N N 124.4 . 1 62 . 11 ARG H H 8.69 . 1 63 . 11 ARG C C 173.5 . 1 64 . 11 ARG CA C 54.6 . 1 65 . 11 ARG HA H 4.38 . 1 66 . 11 ARG CB C 28.9 . 1 67 . 11 ARG HB2 H 1.9 . 2 68 . 11 ARG HG2 H 1.71 . 2 69 . 11 ARG HG3 H 1.51 . 2 70 . 11 ARG HD2 H 3.40 . 2 71 . 11 ARG HD3 H 3.29 . 2 72 . 12 GLN N N 127.6 . 1 73 . 12 GLN H H 9.92 . 1 74 . 12 GLN C C 172.4 . 1 75 . 12 GLN CA C 51.9 . 1 76 . 12 GLN HA H 4.49 . 1 77 . 12 GLN CB C 27.8 . 1 78 . 12 GLN HB2 H 1.82 . 2 79 . 12 GLN HB3 H 2.01 . 2 80 . 12 GLN HG2 H 2.25 . 2 81 . 12 GLN HG3 H 2.14 . 2 82 . 13 ALA N N 128.2 . 1 83 . 13 ALA H H 8.41 . 1 84 . 13 ALA C C 175.9 . 1 85 . 13 ALA CA C 50.6 . 1 86 . 13 ALA HA H 4.35 . 1 87 . 13 ALA CB C 15.5 . 1 88 . 13 ALA HB H 1.46 . 1 89 . 14 TRP N N 123.8 . 1 90 . 14 TRP H H 9.00 . 1 91 . 14 TRP C C 175.4 . 1 92 . 14 TRP CA C 56.3 . 1 93 . 14 TRP HA H 4.14 . 1 94 . 14 TRP CB C 24.5 . 1 95 . 14 TRP HB2 H 3.03 . 1 96 . 14 TRP HB3 H 3.46 . 1 97 . 14 TRP HD1 H 7.61 . 1 98 . 14 TRP HE1 H 9.69 128.1 1 99 . 14 TRP HE3 H 7.86 . 1 100 . 14 TRP HZ2 H 7.17 . 1 101 . 14 TRP HZ3 H 7.00 . 1 102 . 14 TRP HH2 H 6.64 . 1 103 . 15 LEU N N 127.0 . 1 104 . 15 LEU H H 9.10 . 1 105 . 15 LEU C C 176.5 . 1 106 . 15 LEU CA C 51.4 . 1 107 . 15 LEU HA H 4.75 . 1 108 . 15 LEU CB C 40.8 . 1 109 . 15 LEU HB2 H 1.84 . 2 110 . 15 LEU HB3 H 1.96 . 2 111 . 15 LEU HG H 1.84 . 1 112 . 15 LEU HD1 H 0.96 . 1 113 . 15 LEU HD2 H 0.96 . 1 114 . 16 TRP N N 122.9 . 1 115 . 16 TRP H H 8.88 . 1 116 . 16 TRP C C 176.2 . 1 117 . 16 TRP CA C 59.3 . 1 118 . 16 TRP HA H 4.42 . 1 119 . 16 TRP CB C 25.6 . 1 120 . 16 TRP HB2 H 3.37 . 2 121 . 16 TRP HB3 H 3.58 . 2 122 . 16 TRP HD1 H 7.46 . 1 123 . 16 TRP HE1 H 10.25 129.4 1 124 . 16 TRP HE3 H 7.63 . 1 125 . 16 TRP HZ2 H 7.54 . 1 126 . 16 TRP HZ3 H 7.19 . 1 127 . 16 TRP HH2 H 7.26 . 1 128 . 17 GLU N N 117.0 . 1 129 . 17 GLU H H 8.72 . 1 130 . 17 GLU C C 176.5 . 1 131 . 17 GLU CA C 57.8 . 1 132 . 17 GLU HA H 3.59 . 1 133 . 17 GLU CB C 26.4 . 1 134 . 17 GLU HB2 H 1.81 . 2 135 . 17 GLU HG2 H 2.03 . 2 136 . 17 GLU HG3 H 2.16 . 2 137 . 18 GLU N N 117.0 . 1 138 . 18 GLU H H 7.20 . 1 139 . 18 GLU C C 176.2 . 1 140 . 18 GLU CA C 58.0 . 1 141 . 18 GLU HA H 4.11 . 1 142 . 18 GLU CB C 29.0 . 1 143 . 18 GLU HB2 H 2.77 . 2 144 . 18 GLU HB3 H 3.04 . 2 145 . 18 GLU HG2 H 2.18 . 2 146 . 18 GLU HG3 H 2.55 . 2 147 . 19 ASP N N 121.7 . 1 148 . 19 ASP H H 8.17 . 1 149 . 19 ASP C C 176.9 . 1 150 . 19 ASP CA C 55.3 . 1 151 . 19 ASP HA H 4.50 . 1 152 . 19 ASP CB C 37.4 . 1 153 . 19 ASP HB2 H 2.54 . 1 154 . 19 ASP HB3 H 2.86 . 1 155 . 20 LYS N N 119.6 . 1 156 . 20 LYS H H 8.30 . 1 157 . 20 LYS C C 176.9 . 1 158 . 20 LYS CA C 57.3 . 1 159 . 20 LYS HA H 3.83 . 1 160 . 20 LYS CB C 28.8 . 1 161 . 20 LYS HB2 H 1.40 . 2 162 . 20 LYS HB3 H 1.62 . 2 163 . 20 LYS HG2 H 1.25 . 4 164 . 20 LYS HG3 H 1.25 . 4 165 . 20 LYS HD2 H 1.33 . 4 166 . 20 LYS HD3 H 1.33 . 4 167 . 20 LYS HE2 H 2.93 . 2 168 . 20 LYS HE3 H 2.90 . 2 169 . 21 ASN N N 120.0 . 1 170 . 21 ASN H H 7.79 . 1 171 . 21 ASN C C 174.5 . 1 172 . 21 ASN CA C 52.9 . 1 173 . 21 ASN HA H 4.17 . 1 174 . 21 ASN CB C 35.0 . 1 175 . 21 ASN HB2 H 2.10 . 2 176 . 21 ASN HB3 H 2.72 . 2 177 . 22 LEU N N 123.1 . 1 178 . 22 LEU H H 8.79 . 1 179 . 22 LEU C C 175.6 . 1 180 . 22 LEU CA C 56.7 . 1 181 . 22 LEU HA H 4.21 . 1 182 . 22 LEU CB C 40.0 . 1 183 . 22 LEU HB2 H 2.02 . 1 184 . 22 LEU HB3 H 2.35 . 1 185 . 22 LEU HG H 1.98 . 1 186 . 22 LEU HD1 H 1.11 . 1 187 . 22 LEU HD2 H 1.05 . 1 188 . 23 ARG N N 117.0 . 1 189 . 23 ARG H H 8.60 . 1 190 . 23 ARG C C 177.8 . 1 191 . 23 ARG CA C 58.7 . 1 192 . 23 ARG HA H 4.18 . 1 193 . 23 ARG CB C 27.9 . 1 194 . 23 ARG HB2 H 2.14 . 2 195 . 23 ARG HB3 H 2.00 . 2 196 . 23 ARG HG2 H 1.82 . 1 197 . 23 ARG HG3 H 1.82 . 1 198 . 23 ARG HD2 H 3.46 . 2 199 . 23 ARG HD3 H 3.27 . 2 200 . 24 SER N N 115.6 . 1 201 . 24 SER H H 8.48 . 1 202 . 24 SER C C 174.5 . 1 203 . 24 SER CA C 59.8 . 1 204 . 24 SER HA H 4.13 . 1 205 . 24 SER CB C 60.6 . 1 206 . 24 SER HB2 H 3.9 . 1 207 . 24 SER HB3 H 3.9 . 1 208 . 25 GLY N N 110.6 . 1 209 . 25 GLY H H 8.58 . 1 210 . 25 GLY C C 173.0 . 1 211 . 25 GLY CA C 45.6 . 1 212 . 25 GLY HA2 H 3.58 . 2 213 . 25 GLY HA3 H 3.99 . 2 214 . 26 VAL N N 124.2 . 1 215 . 26 VAL H H 8.67 . 1 216 . 26 VAL C C 177.0 . 1 217 . 26 VAL CA C 64.9 . 1 218 . 26 VAL HA H 3.08 . 1 219 . 26 VAL HB H 1.55 . 1 220 . 26 VAL HG1 H 0.49 . 1 221 . 26 VAL HG2 H -0.20 . 1 222 . 27 ARG N N 119.8 . 1 223 . 27 ARG H H 7.67 . 1 224 . 27 ARG C C 175.2 . 1 225 . 27 ARG CA C 57.2 . 1 226 . 27 ARG HA H 3.95 . 1 227 . 27 ARG CB C 26.6 . 1 228 . 27 ARG HB2 H 1.96 . 2 229 . 27 ARG HG2 H 1.83 . 2 230 . 27 ARG HG3 H 1.67 . 2 231 . 27 ARG HD2 H 3.25 . 2 232 . 27 ARG HD3 H 3.35 . 2 233 . 28 LYS N N 117.0 . 1 234 . 28 LYS H H 7.69 . 1 235 . 28 LYS C C 175.5 . 1 236 . 28 LYS CA C 56.5 . 1 237 . 28 LYS HA H 3.94 . 1 238 . 28 LYS CB C 30.7 . 1 239 . 28 LYS HB2 H 1.39 . 2 240 . 28 LYS HB3 H 1.58 . 2 241 . 28 LYS HG2 H 0.76 . 2 242 . 28 LYS HG3 H 0.38 . 2 243 . 28 LYS HD2 H 1.37 . 1 244 . 28 LYS HD3 H 1.37 . 1 245 . 28 LYS HE2 H 2.72 . 1 246 . 28 LYS HE3 H 2.72 . 1 247 . 29 TYR N N 114.1 . 1 248 . 29 TYR H H 8.83 . 1 249 . 29 TYR C C 174.2 . 1 250 . 29 TYR CA C 56.7 . 1 251 . 29 TYR HA H 4.55 . 1 252 . 29 TYR CB C 36.6 . 1 253 . 29 TYR HB2 H 2.66 . 2 254 . 29 TYR HB3 H 3.08 . 2 255 . 29 TYR HD1 H 7.22 . 1 256 . 29 TYR HD2 H 7.22 . 1 257 . 29 TYR HE1 H 6.66 . 1 258 . 29 TYR HE2 H 6.66 . 1 259 . 30 GLY N N 110.6 . 1 260 . 30 GLY H H 7.88 . 1 261 . 30 GLY C C 170.7 . 1 262 . 30 GLY CA C 41.6 . 1 263 . 30 GLY HA2 H 3.69 . 2 264 . 30 GLY HA3 H 4.27 . 2 265 . 31 GLU N N 121.1 . 1 266 . 31 GLU H H 8.36 . 1 267 . 31 GLU C C 173.8 . 1 268 . 31 GLU CA C 55.7 . 1 269 . 31 GLU HA H 2.90 . 1 270 . 31 GLU HB2 H 1.83 . 2 271 . 31 GLU HB3 H 1.95 . 2 272 . 31 GLU HG2 H 2.22 . 1 273 . 31 GLU HG3 H 2.22 . 1 274 . 32 GLY N N 109.8 . 1 275 . 32 GLY H H 4.83 . 1 276 . 32 GLY C C 170.3 . 1 277 . 32 GLY CA C 42.9 . 1 278 . 32 GLY HA2 H 3.35 . 2 279 . 32 GLY HA3 H 4.11 . 2 280 . 33 ASN N N 119.6 . 1 281 . 33 ASN H H 6.57 . 1 282 . 33 ASN C C 173.2 . 1 283 . 33 ASN CA C 48.7 . 1 284 . 33 ASN HA H 5.05 . 1 285 . 33 ASN CB C 34.3 . 1 286 . 33 ASN HB2 H 2.55 . 2 287 . 33 ASN HB3 H 2.18 . 2 288 . 34 TRP N N 119.8 . 1 289 . 34 TRP H H 6.56 . 1 290 . 34 TRP C C 176.4 . 1 291 . 34 TRP CA C 56.1 . 1 292 . 34 TRP HA H 4.21 . 1 293 . 34 TRP CB C 27.7 . 1 294 . 34 TRP HB2 H 3.37 . 1 295 . 34 TRP HB3 H 3.61 . 1 296 . 34 TRP HD1 H 7.50 . 1 297 . 34 TRP HE1 H 12.14 . 1 298 . 34 TRP HE3 H 7.14 . 1 299 . 34 TRP HZ2 H 7.83 . 1 300 . 34 TRP HZ3 H 6.28 . 1 301 . 34 TRP HH2 H 7.83 . 1 302 . 35 SER N N 115.1 . 1 303 . 35 SER H H 10.07 . 1 304 . 35 SER C C 174.4 . 1 305 . 35 SER CA C 60.2 . 1 306 . 35 SER HA H 4.04 . 1 307 . 35 SER HB2 H 4.14 . 2 308 . 35 SER HB3 H 4.25 . 2 309 . 36 LYS N N 121.0 . 1 310 . 36 LYS H H 7.35 . 1 311 . 36 LYS C C 176.4 . 1 312 . 36 LYS CA C 56.8 . 1 313 . 36 LYS HA H 3.93 . 1 314 . 36 LYS CB C 29.1 . 1 315 . 36 LYS HB2 H 1.19 . 2 316 . 36 LYS HB3 H 1.52 . 2 317 . 36 LYS HG2 H 1.05 . 1 318 . 36 LYS HG3 H 1.05 . 1 319 . 36 LYS HE2 H 2.82 . 1 320 . 36 LYS HE3 H 2.82 . 1 321 . 37 ILE N N 120.0 . 1 322 . 37 ILE H H 7.55 . 1 323 . 37 ILE C C 175.6 . 1 324 . 37 ILE CA C 64.8 . 1 325 . 37 ILE HA H 3.68 . 1 326 . 37 ILE HB H 2.05 . 1 327 . 37 ILE HG12 H 1.93 . 1 328 . 37 ILE HG2 H 1.26 . 1 329 . 37 ILE HD1 H 0.63 . 1 330 . 38 LEU N N 119.0 . 1 331 . 38 LEU H H 8.20 . 1 332 . 38 LEU C C 174.9 . 1 333 . 38 LEU CA C 55.3 . 1 334 . 38 LEU HA H 4.28 . 1 335 . 38 LEU CB C 40.3 . 1 336 . 38 LEU HB2 H 1.48 . 2 337 . 38 LEU HB3 H 1.99 . 2 338 . 38 LEU HG H 1.76 . 1 339 . 38 LEU HD1 H 0.95 . 2 340 . 38 LEU HD2 H 0.86 . 2 341 . 39 LEU N N 113.2 . 1 342 . 39 LEU H H 7.21 . 1 343 . 39 LEU C C 176.5 . 1 344 . 39 LEU CA C 54.0 . 1 345 . 39 LEU HA H 4.15 . 1 346 . 39 LEU CB C 40.1 . 1 347 . 39 LEU HB2 H 1.37 . 2 348 . 39 LEU HB3 H 1.60 . 2 349 . 39 LEU HG H 1.57 . 1 350 . 39 LEU HD1 H 0.84 . 2 351 . 39 LEU HD2 H 0.79 . 2 352 . 40 HIS N N 114.7 . 1 353 . 40 HIS H H 7.61 . 1 354 . 40 HIS C C 171.6 . 1 355 . 40 HIS CA C 55.6 . 1 356 . 40 HIS HA H 4.46 . 1 357 . 40 HIS CB C 29.2 . 1 358 . 40 HIS HB2 H 2.82 . 2 359 . 40 HIS HB3 H 3.15 . 2 360 . 40 HIS HD1 H 6.73 . 1 361 . 40 HIS HE1 H 8.00 . 1 362 . 41 TYR N N 117.5 . 1 363 . 41 TYR H H 7.96 . 1 364 . 41 TYR C C 171.1 . 1 365 . 41 TYR CA C 54.6 . 1 366 . 41 TYR HA H 4.62 . 1 367 . 41 TYR CB C 39.1 . 1 368 . 41 TYR HB2 H 2.53 . 2 369 . 41 TYR HB3 H 2.88 . 2 370 . 41 TYR HD1 H 7.50 . 1 371 . 41 TYR HD2 H 7.50 . 1 372 . 41 TYR HE1 H 6.84 . 1 373 . 41 TYR HE2 H 6.84 . 1 374 . 42 LYS N N 119.2 . 1 375 . 42 LYS H H 7.86 . 1 376 . 42 LYS C C 173.3 . 1 377 . 42 LYS CA C 54.0 . 1 378 . 42 LYS HA H 4.41 . 1 379 . 42 LYS CB C 30.1 . 1 380 . 42 LYS HB2 H 1.61 . 2 381 . 42 LYS HG2 H 1.40 . 2 382 . 42 LYS HG3 H 1.26 . 2 383 . 42 LYS HE2 H 2.96 . 1 384 . 42 LYS HE3 H 2.96 . 1 385 . 43 PHE N N 122.9 . 1 386 . 43 PHE H H 8.51 . 1 387 . 43 PHE C C 172.3 . 1 388 . 43 PHE CA C 54.8 . 1 389 . 43 PHE HA H 4.67 . 1 390 . 43 PHE CB C 39.3 . 1 391 . 43 PHE HB2 H 2.87 . 1 392 . 43 PHE HB3 H 3.15 . 1 393 . 43 PHE HD1 H 7.51 . 1 394 . 43 PHE HD2 H 7.51 . 1 395 . 43 PHE HE1 H 7.73 . 1 396 . 43 PHE HE2 H 7.73 . 1 397 . 43 PHE HZ H 6.75 . 1 398 . 44 ASN N N 121.6 . 1 399 . 44 ASN H H 9.43 . 1 400 . 44 ASN C C 171.3 . 1 401 . 44 ASN CA C 49.4 . 1 402 . 44 ASN HA H 4.79 . 1 403 . 44 ASN CB C 34.1 . 1 404 . 44 ASN HB2 H 2.58 . 2 405 . 44 ASN HB3 H 2.75 . 2 406 . 45 ASN N N 120.1 . 1 407 . 45 ASN H H 8.36 . 1 408 . 45 ASN C C 172.1 . 1 409 . 45 ASN CA C 51.7 . 1 410 . 45 ASN HA H 4.32 . 1 411 . 45 ASN CB C 34.3 . 1 412 . 45 ASN HB2 H 2.67 . 2 413 . 45 ASN HB3 H 2.97 . 2 414 . 46 ARG N N 114.0 . 1 415 . 46 ARG H H 7.93 . 1 416 . 46 ARG C C 173.7 . 1 417 . 46 ARG CA C 49.9 . 1 418 . 46 ARG HA H 5.12 . 1 419 . 46 ARG CB C 29.4 . 1 420 . 46 ARG HB2 H 1.5 . 1 421 . 46 ARG HB3 H 1.75 . 1 422 . 46 ARG HG2 H 2.13 . 1 423 . 46 ARG HG3 H 2.13 . 1 424 . 46 ARG HD2 H 2.46 . 2 425 . 46 ARG HD3 H 2.77 . 2 426 . 47 THR N N 109.2 . 1 427 . 47 THR H H 7.20 . 1 428 . 47 THR C C 173.9 . 1 429 . 47 THR CA C 57.3 . 1 430 . 47 THR HA H 4.75 . 1 431 . 47 THR CB C 70.0 . 1 432 . 47 THR HB H 4.75 . 1 433 . 47 THR HG2 H 1.35 . 1 434 . 48 SER N N 116.6 . 1 435 . 48 SER H H 9.56 . 1 436 . 48 SER C C 174.2 . 1 437 . 48 SER CA C 60.0 . 1 438 . 48 SER HA H 3.89 . 1 439 . 48 SER CB C 59.3 . 1 440 . 48 SER HB2 H 4.14 . 2 441 . 49 VAL N N 123.5 . 1 442 . 49 VAL H H 7.15 . 1 443 . 49 VAL C C 174.7 . 1 444 . 49 VAL CA C 63.3 . 1 445 . 49 VAL HA H 3.59 . 1 446 . 49 VAL CB C 29.4 . 1 447 . 49 VAL HB H 1.77 . 1 448 . 49 VAL HG1 H 1.04 . 1 449 . 49 VAL HG2 H 0.80 . 1 450 . 50 MET N N 117.7 . 1 451 . 50 MET H H 7.22 . 1 452 . 50 MET C C 176.5 . 1 453 . 50 MET CA C 56.9 . 1 454 . 50 MET HA H 4.42 . 1 455 . 50 MET CB C 30.1 . 1 456 . 50 MET HB2 H 2.55 . 2 457 . 50 MET HB3 H 2.33 . 2 458 . 50 MET HG2 H 3.12 . 2 459 . 50 MET HG3 H 2.96 . 2 460 . 50 MET HE H 2.42 . 1 461 . 51 LEU N N 117.7 . 1 462 . 51 LEU H H 7.37 . 1 463 . 51 LEU C C 174.1 . 1 464 . 51 LEU CA C 56.8 . 1 465 . 51 LEU HA H 3.72 . 1 466 . 51 LEU CB C 39.1 . 1 467 . 51 LEU HB2 H 1.45 . 1 468 . 51 LEU HB3 H 1.82 . 1 469 . 51 LEU HG H 1.63 . 1 470 . 51 LEU HD1 H 0.62 . 1 471 . 51 LEU HD2 H 0.32 . 1 472 . 52 LYS N N 120.2 . 1 473 . 52 LYS H H 6.42 . 1 474 . 52 LYS C C 177.3 . 1 475 . 52 LYS CA C 56.5 . 1 476 . 52 LYS HA H 1.70 . 1 477 . 52 LYS HB2 H 0.22 . 2 478 . 52 LYS HB3 H 1.71 . 2 479 . 52 LYS HG2 H 0.81 . 2 480 . 52 LYS HG3 H 1.45 . 2 481 . 53 ASP N N 119.1 . 1 482 . 53 ASP H H 8.28 . 1 483 . 53 ASP C C 177.2 . 1 484 . 53 ASP CA C 55.5 . 1 485 . 53 ASP HA H 4.46 . 1 486 . 53 ASP CB C 38.7 . 1 487 . 53 ASP HB2 H 2.46 . 2 488 . 53 ASP HB3 H 2.32 . 2 489 . 54 ARG N N 123.4 . 1 490 . 54 ARG H H 8.18 . 1 491 . 54 ARG C C 175.5 . 1 492 . 54 ARG CA C 54.5 . 1 493 . 54 ARG HA H 3.91 . 1 494 . 54 ARG CB C 27.1 . 1 495 . 54 ARG HB2 H 0.08 . 1 496 . 54 ARG HB3 H 1.06 . 1 497 . 54 ARG HG2 H 0.42 . 2 498 . 54 ARG HG3 H 0.86 . 2 499 . 54 ARG HD2 H 1.65 . 2 500 . 54 ARG HD3 H 2.43 . 2 501 . 55 TRP N N 121.8 . 1 502 . 55 TRP H H 8.23 . 1 503 . 55 TRP C C 175.0 . 1 504 . 55 TRP CA C 57.9 . 1 505 . 55 TRP HA H 4.27 . 1 506 . 55 TRP CB C 27.0 . 1 507 . 55 TRP HB2 H 2.99 . 2 508 . 55 TRP HB3 H 3.11 . 2 509 . 55 TRP HD1 H 7.54 . 1 510 . 55 TRP HE1 H 10.68 127.8 1 511 . 55 TRP HE3 H 7.56 . 1 512 . 55 TRP HZ2 H 7.58 . 1 513 . 55 TRP HZ3 H 6.77 . 1 514 . 55 TRP HH2 H 7.34 . 1 515 . 56 ARG N N 116.4 . 1 516 . 56 ARG H H 7.49 . 1 517 . 56 ARG C C 177.2 . 1 518 . 56 ARG CA C 58.0 . 1 519 . 56 ARG HA H 3.89 . 1 520 . 56 ARG CB C 26.9 . 1 521 . 56 ARG HB2 H 2.02 . 2 522 . 56 ARG HB3 H 2.14 . 2 523 . 56 ARG HG2 H 1.75 . 2 524 . 56 ARG HG3 H 1.57 . 2 525 . 56 ARG HD2 H 2.97 . 1 526 . 56 ARG HD3 H 2.97 . 1 527 . 57 THR N N 119.2 . 1 528 . 57 THR H H 7.88 . 1 529 . 57 THR C C 173.7 . 1 530 . 57 THR CA C 65.2 . 1 531 . 57 THR HA H 3.88 . 1 532 . 57 THR HB H 4.12 . 1 533 . 57 THR HG2 H 1.38 . 1 534 . 58 MET N N 120.0 . 1 535 . 58 MET H H 8.96 . 1 536 . 58 MET C C 176.1 . 1 537 . 58 MET CA C 58.4 . 1 538 . 58 MET HA H 3.52 . 1 539 . 58 MET CB C 30.4 . 1 540 . 58 MET HB2 H 1.47 . 2 541 . 58 MET HB3 H 1.69 . 2 542 . 58 MET HG2 H 1.98 . 2 543 . 58 MET HG3 H 2.46 . 2 544 . 58 MET HE H 2.08 . 1 545 . 59 LYS N N 119.1 . 1 546 . 59 LYS H H 8.18 . 1 547 . 59 LYS C C 177.7 . 1 548 . 59 LYS CA C 57.9 . 1 549 . 59 LYS HA H 3.65 . 1 550 . 59 LYS CB C 29.0 . 1 551 . 59 LYS HB2 H 1.68 . 2 552 . 59 LYS HG2 H 1.15 . 2 553 . 59 LYS HG3 H 1.05 . 4 554 . 59 LYS HE2 H 2.97 . 1 555 . 59 LYS HE3 H 2.97 . 1 556 . 60 LYS N N 122.0 . 1 557 . 60 LYS H H 7.57 . 1 558 . 60 LYS C C 176.2 . 1 559 . 60 LYS CA C 57.2 . 1 560 . 60 LYS HA H 3.98 . 1 561 . 60 LYS CB C 29.5 . 1 562 . 60 LYS HB2 H 2.03 . 2 563 . 61 LEU N N 116.5 . 1 564 . 61 LEU H H 8.06 . 1 565 . 61 LEU C C 173.3 . 1 566 . 61 LEU CA C 52.5 . 1 567 . 61 LEU HA H 4.21 . 1 568 . 61 LEU CB C 39.8 . 1 569 . 61 LEU HB2 H 1.6 . 2 570 . 61 LEU HG H 1.37 . 1 571 . 61 LEU HD1 H 0.90 . 2 572 . 61 LEU HD2 H 0.93 . 2 573 . 62 LYS N N 114.8 . 1 574 . 62 LYS H H 7.63 . 1 575 . 62 LYS C C 174.5 . 1 576 . 62 LYS CA C 55.2 . 1 577 . 62 LYS HA H 3.87 . 2 578 . 62 LYS CB C 25.3 . 2 579 . 62 LYS HB2 H 1.89 . 2 580 . 62 LYS HB3 H 2.14 . 2 581 . 63 LEU N N 117.0 . 1 582 . 63 LEU H H 8.32 . 1 583 . 63 LEU C C 175.1 . 1 584 . 63 LEU CA C 51.8 . 1 585 . 63 LEU HA H 4.53 . 1 586 . 63 LEU CB C 40.5 . 1 587 . 63 LEU HB2 H 1.28 . 2 588 . 63 LEU HB3 H 1.67 . 2 589 . 63 LEU HG H 1.52 . 1 590 . 63 LEU HD1 H 0.86 . 1 591 . 63 LEU HD2 H 0.86 . 1 592 . 64 ILE N N 115.2 . 1 593 . 64 ILE H H 7.21 . 1 594 . 64 ILE C C 173.5 . 1 595 . 64 ILE CA C 59.9 . 1 596 . 64 ILE HA H 3.91 . 1 597 . 64 ILE CB C 35.3 . 1 598 . 64 ILE HB H 1.88 . 1 599 . 64 ILE HG12 H 1.11 . 1 600 . 64 ILE HG13 H 0.70 . 1 601 . 64 ILE HG2 H 0.70 . 1 602 . 64 ILE HD1 H 0.34 . 1 603 . 65 SER N N 117.6 . 1 604 . 65 SER H H 8.09 . 1 605 . 65 SER C C 172.1 . 1 606 . 65 SER CA C 55.5 . 1 607 . 65 SER HA H 4.55 . 1 608 . 65 SER CB C 61.9 . 1 609 . 65 SER HB2 H 3.86 . 2 610 . 66 SER N N 117.3 . 1 611 . 66 SER H H 8.29 . 1 612 . 66 SER C C 172.0 . 1 613 . 66 SER CA C 56.2 . 1 614 . 66 SER HA H 4.50 . 1 615 . 66 SER CB C 61.9 . 1 616 . 66 SER HB2 H 3.86 . 2 617 . 67 ASP N N 121.8 . 1 618 . 67 ASP H H 8.41 . 1 619 . 67 ASP C C 173.8 . 1 620 . 67 ASP CA C 52.2 . 1 621 . 67 ASP HA H 4.65 . 1 622 . 67 ASP CB C 38.6 . 1 623 . 67 ASP HB2 H 2.71 . 2 624 . 68 SER N N 114.7 . 1 625 . 68 SER H H 8.17 . 1 626 . 68 SER C C 172.0 . 1 627 . 68 SER CA C 56.1 . 1 628 . 68 SER HA H 4.48 . 1 629 . 68 SER CB C 62.0 . 1 630 . 68 SER HB2 H 3.87 . 2 631 . 69 GLU N N 122.5 . 1 632 . 69 GLU H H 8.41 . 1 633 . 69 GLU C C 173.0 . 1 634 . 69 GLU CA C 54.1 . 1 635 . 69 GLU HA H 4.36 . 1 636 . 69 GLU CB C 27.4 . 1 637 . 69 GLU HB2 H 1.94 . 2 638 . 69 GLU HB3 H 2.15 . 2 639 . 69 GLU HG2 H 2.27 . 1 640 . 69 GLU HG3 H 2.27 . 1 641 . 70 ASP N N 126.2 . 1 642 . 70 ASP H H 7.95 . 1 643 . 70 ASP CA C 53.8 . 1 644 . 70 ASP HA H 4.39 . 1 645 . 70 ASP HB2 H 2.69 . 2 646 . 70 ASP HB3 H 2.57 . 2 stop_ save_ save_chemical_shift_set2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 5'-D(*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3' _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 DG H1' H 6.04 . 1 2 . 1 DG H2' H 2.81 . 1 3 . 1 DG H2'' H 2.85 . 1 4 . 1 DG H3' H 4.79 . 1 5 . 1 DG H4' H 4.23 . 1 6 . 1 DG H8 H 7.98 . 1 7 . 1 DG H5' H 3.81 . 2 8 . 1 DG H5'' H 3.88 . 2 9 . 2 DT H1' H 6.05 . 1 10 . 2 DT H2' H 2.26 . 1 11 . 2 DT H2'' H 2.65 . 1 12 . 2 DT H3' H 4.86 . 1 13 . 2 DT H4' H 4.25 . 1 14 . 2 DT H6 H 7.49 . 1 15 . 2 DT H5' H 4.11 . 2 16 . 2 DT H5'' H 4.11 . 2 17 . 2 DT H71 H 1.40 . 1 18 . 2 DT H72 H 1.40 . 1 19 . 2 DT H73 H 1.40 . 1 20 . 3 DT H1' H 5.94 . 1 21 . 3 DT H2' H 2.62 . 1 22 . 3 DT H2'' H 2.84 . 1 23 . 3 DT H3' H 5.41 . 1 24 . 3 DT H4' H 4.33 . 1 25 . 3 DT H6 H 7.73 . 1 26 . 3 DT H3 H 13.58 . 1 27 . 3 DT H71 H 1.40 . 1 28 . 3 DT H72 H 1.40 . 1 29 . 3 DT H73 H 1.40 . 1 30 . 4 DA H1' H 6.16 . 1 31 . 4 DA H2' H 2.87 . 1 32 . 4 DA H2'' H 2.98 . 1 33 . 4 DA H3' H 5.17 . 1 34 . 4 DA H4' H 4.51 . 1 35 . 4 DA H8 H 8.18 . 1 36 . 4 DA H2 H 7.39 . 1 37 . 5 DG H1' H 5.14 . 1 38 . 5 DG H2' H 2.45 . 1 39 . 5 DG H2'' H 2.53 . 1 40 . 5 DG H3' H 4.95 . 1 41 . 5 DG H8 H 7.59 . 1 42 . 5 DG H1 H 13.01 . 1 43 . 6 DG H1' H 5.95 . 1 44 . 6 DG H2' H 2.55 . 1 45 . 6 DG H2'' H 2.84 . 1 46 . 6 DG H3' H 4.97 . 1 47 . 6 DG H8 H 7.71 . 1 48 . 6 DG H1 H 13.16 . 1 49 . 7 DG H1' H 5.82 . 1 50 . 7 DG H2' H 2.37 . 1 51 . 7 DG H2'' H 2.67 . 1 52 . 7 DG H3' H 4.84 . 1 53 . 7 DG H4' H 4.36 . 1 54 . 7 DG H8 H 7.40 . 1 55 . 7 DG H5' H 4.15 . 2 56 . 7 DG H5'' H 4.24 . 2 57 . 7 DG H1 H 12.72 . 1 58 . 8 DT H1' H 6.03 . 1 59 . 8 DT H2' H 2.08 . 1 60 . 8 DT H2'' H 2.64 . 1 61 . 8 DT H3' H 4.84 . 1 62 . 8 DT H6 H 7.19 . 1 63 . 8 DT H3 H 13.82 . 1 64 . 8 DT H71 H 1.07 . 1 65 . 8 DT H72 H 1.07 . 1 66 . 8 DT H73 H 1.07 . 1 67 . 9 DT H1' H 5.40 . 1 68 . 9 DT H2' H 2.15 . 1 69 . 9 DT H2'' H 2.34 . 1 70 . 9 DT H3' H 4.85 . 1 71 . 9 DT H4' H 4.04 . 1 72 . 9 DT H6 H 7.37 . 1 73 . 9 DT H3 H 13.66 . 1 74 . 9 DT H71 H 1.62 . 1 75 . 9 DT H72 H 1.62 . 1 76 . 9 DT H73 H 1.62 . 1 77 . 10 DA H1' H 5.86 . 1 78 . 10 DA H2' H 2.81 . 2 79 . 10 DA H2'' H 2.81 . 2 80 . 10 DA H3' H 5.04 . 1 81 . 10 DA H4' H 4.23 . 1 82 . 10 DA H8 H 8.26 . 1 83 . 10 DA H5' H 4.11 . 2 84 . 10 DA H5'' H 4.11 . 2 85 . 10 DA H2 H 7.72 . 1 86 . 11 DG H1' H 5.33 . 1 87 . 11 DG H2' H 2.52 . 1 88 . 11 DG H2'' H 2.60 . 1 89 . 11 DG H3' H 4.95 . 1 90 . 11 DG H4' H 4.33 . 1 91 . 11 DG H8 H 7.69 . 1 92 . 11 DG H1 H 12.80 . 1 93 . 12 DG H1' H 5.78 . 1 94 . 12 DG H2' H 2.53 . 1 95 . 12 DG H2'' H 2.70 . 1 96 . 12 DG H3' H 4.93 . 1 97 . 12 DG H4' H 4.37 . 1 98 . 12 DG H8 H 7.68 . 1 99 . 12 DG H5' H 4.11 . 2 100 . 12 DG H5'' H 4.19 . 2 101 . 12 DG H1 H 13.04 . 1 102 . 13 DG H1' H 6.12 . 1 103 . 13 DG H2' H 2.34 . 1 104 . 13 DG H2'' H 2.48 . 1 105 . 13 DG H3' H 4.63 . 1 106 . 13 DG H4' H 4.15 . 1 107 . 13 DG H8 H 7.74 . 1 stop_ save_ save_chemical_shift_set_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 5'-D(*CP*CP*CP*TP*AP*AP*CP*CP*CP*TP*AP*AP*C)-3' _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 DC H1' H 5.99 . 1 2 . 1 DC H2' H 2.16 . 1 3 . 1 DC H2'' H 2.54 . 1 4 . 1 DC H3' H 4.66 . 1 5 . 1 DC H4' H 4.12 . 1 6 . 1 DC H6 H 7.79 . 1 7 . 1 DC H5' H 3.75 . 2 8 . 1 DC H5'' H 3.80 . 2 9 . 1 DC H5 H 5.96 . 1 10 . 2 DC H1' H 5.98 . 1 11 . 2 DC H2' H 2.18 . 1 12 . 2 DC H2'' H 2.46 . 1 13 . 2 DC H3' H 4.84 . 1 14 . 2 DC H4' H 4.18 . 1 15 . 2 DC H6 H 7.62 . 1 16 . 2 DC H5' H 4.03 . 2 17 . 2 DC H5'' H 4.03 . 2 18 . 2 DC H5 H 5.67 . 1 19 . 3 DC H1' H 5.91 . 1 20 . 3 DC H2' H 1.96 . 1 21 . 3 DC H2'' H 2.31 . 1 22 . 3 DC H3' H 4.77 . 1 23 . 3 DC H4' H 4.10 . 1 24 . 3 DC H6 H 7.50 . 1 25 . 3 DC H5 H 5.64 . 1 26 . 4 DT H2' H 1.97 . 1 27 . 4 DT H2'' H 1.97 . 1 28 . 4 DT H6 H 7.34 . 1 29 . 4 DT H3 H 14.04 . 1 30 . 4 DT H71 H 1.66 . 1 31 . 4 DT H72 H 1.66 . 1 32 . 4 DT H73 H 1.66 . 1 33 . 5 DA H1' H 5.79 . 1 34 . 5 DA H2' H 2.82 . 1 35 . 5 DA H2'' H 2.97 . 1 36 . 5 DA H3' H 4.93 . 1 37 . 5 DA H4' H 4.42 . 1 38 . 5 DA H8 H 8.39 . 1 39 . 5 DA H2 H 7.15 . 1 40 . 6 DA H1' H 6.26 . 1 41 . 6 DA H2' H 2.80 . 1 42 . 6 DA H2'' H 3.34 . 1 43 . 6 DA H3' H 5.27 . 1 44 . 6 DA H4' H 4.29 . 1 45 . 6 DA H8 H 8.44 . 1 46 . 6 DA H2 H 7.50 . 1 47 . 7 DC H1' H 5.61 . 1 48 . 7 DC H2' H 2.16 . 1 49 . 7 DC H2'' H 2.35 . 1 50 . 7 DC H3' H 4.52 . 1 51 . 7 DC H4' H 4.13 . 1 52 . 7 DC H5 H 4.52 . 1 53 . 7 DC H6 H 7.33 . 1 54 . 8 DC H1' H 5.99 . 1 55 . 8 DC H2' H 2.15 . 1 56 . 8 DC H2'' H 2.46 . 1 57 . 8 DC H3' H 4.80 . 1 58 . 8 DC H6 H 7.28 . 1 59 . 8 DC H5 H 5.22 . 1 60 . 9 DC H1' H 6.06 . 1 61 . 9 DC H2' H 2.11 . 1 62 . 9 DC H2'' H 2.63 . 1 63 . 9 DC H6 H 7.59 . 1 64 . 9 DC H5 H 5.78 . 1 65 . 10 DT H1' H 5.30 . 1 66 . 10 DT H2' H 2.07 . 1 67 . 10 DT H2'' H 2.30 . 1 68 . 10 DT H3' H 4.85 . 1 69 . 10 DT H4' H 4.05 . 1 70 . 10 DT H6 H 7.33 . 1 71 . 10 DT H3 H 13.71 . 1 72 . 10 DT H71 H 1.68 . 1 73 . 10 DT H72 H 1.68 . 1 74 . 10 DT H73 H 1.68 . 1 75 . 11 DA H1' H 6.01 . 1 76 . 11 DA H2' H 2.70 . 1 77 . 11 DA H2'' H 2.89 . 1 78 . 11 DA H3' H 5.06 . 1 79 . 11 DA H4' H 4.39 . 1 80 . 11 DA H8 H 8.24 . 1 81 . 11 DA H2 H 7.02 . 1 82 . 12 DA H1' H 6.07 . 1 83 . 12 DA H2' H 2.55 . 1 84 . 12 DA H2'' H 2.79 . 1 85 . 12 DA H3' H 4.98 . 1 86 . 12 DA H4' H 4.38 . 1 87 . 12 DA H8 H 8.14 . 1 88 . 12 DA H5' H 3.99 . 2 89 . 12 DA H5'' H 4.02 . 2 90 . 12 DA H2 H 7.68 . 1 91 . 13 DC H1' H 5.96 . 1 92 . 13 DC H2' H 1.98 . 1 93 . 13 DC H2'' H 2.11 . 1 94 . 13 DC H3' H 5.25 . 1 95 . 13 DC H4' H 4.17 . 1 96 . 13 DC H6 H 7.24 . 1 97 . 13 DC H5' H 3.98 . 2 98 . 13 DC H5'' H 4.21 . 2 99 . 13 DC H5 H 5.25 . 1 stop_ save_