data_4789 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for TAZ2 domain of CBP ; _BMRB_accession_number 4789 _BMRB_flat_file_name bmr4789.str _Entry_type update _Submission_date 2000-07-19 _Accession_date 2000-07-20 _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 'De Guzman' Roberto N. . 2 Liu Hong Y. . 3 Martinez-Yamout Maria . . 4 Dyson H. Jane . 5 Wright Peter E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 452 "13C chemical shifts" 354 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-10-23 update author 'Bonds between the Zn atom and the CYS residues were documented.' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the TAZ2(CH3) Domain of the Transcriptional Adaptor Protein CBP ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20481412 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'De Guzman' Roberto N. . 2 Liu Hong Y. . 3 Martinez-Yamout Maria . . 4 Dyson H. Jane . 5 Wright Peter E. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 303 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 243 _Page_last 253 _Year 2000 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full 'B. A.Johnson and R. A. Blevins, J. Biomol. NMR. 4, 603 (1994)' _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref_2 _Saveframe_category citation _Citation_full 'F. Delaglio, et al., J. Biomol. NMR 6, 277 (1995)' _Citation_title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8520220 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Delaglio F. . . 2 Grzesiek S. . . 3 Vuister 'G. W.' W. . 4 Zhu G. . . 5 Pfeifer J. . . 6 Bax A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _Journal_issue 3 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 277 _Page_last 293 _Year 1995 _Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; save_ ################################## # Molecular system description # ################################## save_system_TAZ2 _Saveframe_category molecular_system _Mol_system_name 'TAZ2 domain of CBP' _Abbreviation_common TAZ2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TAZ2 $TAZ2 ZN_2+ $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'free, other bound' loop_ _Biological_function ; TAZ2 domain is involved in protein-protein recognition CBP is a transcriptional activator protein ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TAZ2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'CBP TAZ2 domain' _Abbreviation_common TAZ2 _Molecular_mass . _Mol_thiol_state 'free, other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; SPQESRRLSIQRCIQSLVHA CQCRNANCSLPSCQKMKRVV QHTKGCKRKTNGGCPVCKQL IALCCYHAKHCQENKCPVPF CLNIKHK ; loop_ _Residue_seq_code _Residue_label 1 SER 2 PRO 3 GLN 4 GLU 5 SER 6 ARG 7 ARG 8 LEU 9 SER 10 ILE 11 GLN 12 ARG 13 CYS 14 ILE 15 GLN 16 SER 17 LEU 18 VAL 19 HIS 20 ALA 21 CYS 22 GLN 23 CYS 24 ARG 25 ASN 26 ALA 27 ASN 28 CYS 29 SER 30 LEU 31 PRO 32 SER 33 CYS 34 GLN 35 LYS 36 MET 37 LYS 38 ARG 39 VAL 40 VAL 41 GLN 42 HIS 43 THR 44 LYS 45 GLY 46 CYS 47 LYS 48 ARG 49 LYS 50 THR 51 ASN 52 GLY 53 GLY 54 CYS 55 PRO 56 VAL 57 CYS 58 LYS 59 GLN 60 LEU 61 ILE 62 ALA 63 LEU 64 CYS 65 CYS 66 TYR 67 HIS 68 ALA 69 LYS 70 HIS 71 CYS 72 GLN 73 GLU 74 ASN 75 LYS 76 CYS 77 PRO 78 VAL 79 PRO 80 PHE 81 CYS 82 LEU 83 ASN 84 ILE 85 LYS 86 HIS 87 LYS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT P45481 'CREB-binding protein' 98.85 2441 100.00 100.00 1.66e-45 SWISS-PROT Q92793 'CREB-binding protein' 100.00 2442 100.00 100.00 5.16e-46 REF NP_001088637 'hypothetical protein LOC495689 [Xenopus laevis]' 100.00 2428 98.85 98.85 4.91e-45 REF NP_004371 'CREB binding protein isoform a [Homo sapiens]' 100.00 2442 100.00 100.00 5.16e-46 REF NP_001073315 'CREB binding protein isoform b [Homo sapiens]' 100.00 2404 100.00 100.00 4.56e-46 REF NP_001082924 'CREB binding protein [Danio rerio]' 100.00 2111 100.00 100.00 1.11e-45 PRF 1923401A 'protein CBP' 98.85 2441 100.00 100.00 1.65e-45 REF NP_001020603 'CREB binding protein [Mus musculus]' 100.00 2441 100.00 100.00 5.71e-46 GenBank AAC51770 'CREB-binding protein' 100.00 2442 98.85 100.00 1.28e-45 GenBank AAH86282 'LOC495689 protein [Xenopus laevis]' 100.00 2428 98.85 98.85 4.91e-45 GenBank AAC17736 'CBP [Homo sapiens]' 100.00 923 100.00 100.00 1.12e-45 GenBank AAC51331 'CREB-binding protein [Homo sapiens]' 100.00 2442 100.00 100.00 5.16e-46 EMBL CAN87737 'novel protein similar to vertebrate CREB binding protein (Rubinstein-Taybi syndrome) (CREBBP) [Danio rerio]' 100.00 2312 100.00 100.00 7.39e-46 GenBank AAB28651 'CREB-binding protein; CBP [Mus sp.]' 98.85 2441 100.00 100.00 1.66e-45 EMBL CAK11048 'novel protein similar to vertebrate CREB binding protein (Rubinstein-Taybi syndrome) (CREBBP) [Danio rerio]' 100.00 2312 100.00 100.00 7.39e-46 EMBL CAM56592 'novel protein similar to vertebrate CREB binding protein (Rubinstein-Taybi syndrome) (CREBBP) [Danio rerio]' 100.00 2111 100.00 100.00 1.11e-45 EMBL CAF96470 'unnamed protein product [Tetraodon nigroviridis]' 100.00 2473 100.00 100.00 9.50e-46 EMBL CAG06082 'unnamed protein product [Tetraodon nigroviridis]' 100.00 982 100.00 100.00 2.06e-45 PDB 1F81 'Solution Structure Of The Taz2 Domain Of The Transcriptional Adaptor Protein Cbp' 100.00 88 100.00 100.00 6.59e-42 DBJ BAE06125 'CREBBP variant protein [Homo sapiens]' 100.00 2472 100.00 100.00 4.71e-46 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 19 10:28:58 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TAZ2 mouse 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $TAZ2 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pET-3a 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 $TAZ2 . mM 1 1.5 [U-15N] $ZN . mM . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $TAZ2 . mM 1 1.5 '[U-15N; U-13C]' $ZN . mM . . . stop_ save_ ############################ # Computer software used # ############################ save_NMRVIEW _Saveframe_category software _Name NMRVIEW _Version 4.1 loop_ _Task 'data analysis' stop_ _Details . _Citation_label $ref_1 save_ save_NMRpipe _Saveframe_category software _Name NMRpipe _Version . loop_ _Task 'data processing' stop_ _Details . _Citation_label $ref_2 save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Task 'data processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _Sample_label . save_ save_15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TOCSY' _Sample_label . save_ save_13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY' _Sample_label . save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HCCONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label . save_ save_CCONH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _Sample_label . save_ save_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_HACAHB-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name HACAHB-COSY _Sample_label . save_ save_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HACAHB-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 0.2 n/a temperature 298 1 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 0.0 internal direct . . . . DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name TAZ2 _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 SER N N 116.877 0.109 1 2 . 1 SER H H 8.378 0.016 1 3 . 1 SER CA C 56.759 0.138 1 4 . 1 SER HA H 4.956 0.016 1 5 . 2 PRO CA C 65.150 0.138 1 6 . 2 PRO HA H 4.483 0.016 1 7 . 2 PRO CB C 31.996 0.138 1 8 . 2 PRO HB2 H 2.029 0.016 2 9 . 2 PRO HB3 H 2.461 0.016 2 10 . 2 PRO CG C 27.841 0.138 1 11 . 2 PRO HG2 H 2.150 0.016 2 12 . 2 PRO HG3 H 2.247 0.016 2 13 . 2 PRO CD C 50.736 0.138 1 14 . 2 PRO HD2 H 4.043 0.016 2 15 . 2 PRO HD3 H 4.014 0.016 2 16 . 2 PRO C C 178.970 0.138 1 17 . 3 GLN N N 117.574 0.109 1 18 . 3 GLN H H 8.568 0.016 1 19 . 3 GLN CA C 58.833 0.138 1 20 . 3 GLN HA H 4.188 0.016 1 21 . 3 GLN CB C 28.168 0.138 1 22 . 3 GLN HB2 H 2.210 0.016 2 23 . 3 GLN HB3 H 2.129 0.016 2 24 . 3 GLN CG C 34.744 0.138 1 25 . 3 GLN HG2 H 2.549 0.016 2 26 . 3 GLN NE2 N 112.242 0.109 1 27 . 3 GLN HE21 H 7.607 0.016 2 28 . 3 GLN HE22 H 6.965 0.016 2 29 . 3 GLN C C 178.307 0.138 1 30 . 4 GLU N N 122.318 0.109 1 31 . 4 GLU H H 8.018 0.016 1 32 . 4 GLU CA C 58.466 0.138 1 33 . 4 GLU HA H 4.286 0.016 1 34 . 4 GLU CB C 30.016 0.138 1 35 . 4 GLU CG C 36.764 0.138 1 36 . 4 GLU HG2 H 2.419 0.016 2 37 . 4 GLU C C 178.224 0.138 1 38 . 5 SER N N 115.732 0.109 1 39 . 5 SER H H 8.453 0.016 1 40 . 5 SER CA C 61.149 0.138 1 41 . 5 SER HA H 4.320 0.016 1 42 . 5 SER CB C 63.155 0.138 1 43 . 5 SER C C 177.153 0.138 1 44 . 6 ARG N N 122.216 0.109 1 45 . 6 ARG H H 8.140 0.016 1 46 . 6 ARG CA C 58.651 0.138 1 47 . 6 ARG HA H 4.242 0.016 1 48 . 6 ARG CB C 30.219 0.138 1 49 . 6 ARG CG C 27.531 0.138 1 50 . 6 ARG HG2 H 1.822 0.016 2 51 . 6 ARG CD C 43.305 0.138 1 52 . 6 ARG HD2 H 3.287 0.016 2 53 . 7 ARG N N 120.257 0.109 1 54 . 7 ARG H H 7.889 0.016 1 55 . 7 ARG CA C 59.391 0.138 1 56 . 7 ARG HA H 4.071 0.016 1 57 . 7 ARG CB C 30.169 0.138 1 58 . 7 ARG CG C 27.530 0.138 1 59 . 7 ARG HG2 H 1.645 0.016 2 60 . 7 ARG HG3 H 1.821 0.016 2 61 . 7 ARG CD C 43.304 0.138 1 62 . 7 ARG HD2 H 3.287 0.016 2 63 . 7 ARG C C 178.455 0.138 1 64 . 8 LEU N N 120.169 0.109 1 65 . 8 LEU H H 8.188 0.016 1 66 . 8 LEU CA C 57.415 0.138 1 67 . 8 LEU HA H 4.223 0.016 1 68 . 8 LEU CB C 41.916 0.138 1 69 . 8 LEU HB2 H 1.877 0.016 2 70 . 8 LEU HB3 H 1.690 0.016 2 71 . 8 LEU CG C 27.371 0.138 1 72 . 8 LEU HG H 1.705 0.016 1 73 . 8 LEU CD1 C 23.629 0.138 2 74 . 8 LEU HD1 H 0.961 0.016 2 75 . 8 LEU CD2 C 24.952 0.138 2 76 . 8 LEU HD2 H 1.019 0.016 2 77 . 8 LEU C C 179.054 0.138 1 78 . 9 SER N N 115.508 0.109 1 79 . 9 SER H H 8.084 0.016 1 80 . 9 SER CA C 61.160 0.138 1 81 . 9 SER HA H 4.320 0.016 1 82 . 9 SER CB C 63.081 0.138 1 83 . 9 SER HB2 H 4.377 0.016 2 84 . 9 SER HB3 H 4.110 0.016 2 85 . 9 SER C C 177.275 0.138 1 86 . 10 ILE N N 123.199 0.109 1 87 . 10 ILE H H 8.154 0.016 1 88 . 10 ILE CA C 64.909 0.138 1 89 . 10 ILE HA H 3.818 0.016 1 90 . 10 ILE CB C 33.141 0.138 1 91 . 10 ILE CG1 C 27.759 0.138 2 92 . 10 ILE HG12 H 1.522 0.016 1 93 . 10 ILE HG13 H 1.522 0.016 1 94 . 10 ILE CD1 C 12.883 0.138 1 95 . 10 ILE HD1 H 0.684 0.016 1 96 . 10 ILE CG2 C 17.077 0.138 2 97 . 10 ILE HG2 H 0.846 0.016 1 98 . 10 ILE C C 177.752 0.138 1 99 . 11 GLN N N 119.475 0.109 1 100 . 11 GLN H H 8.131 0.016 1 101 . 11 GLN CA C 59.521 0.138 1 102 . 11 GLN HA H 4.083 0.016 1 103 . 11 GLN CB C 28.149 0.138 1 104 . 11 GLN CG C 34.052 0.138 1 105 . 11 GLN HG2 H 2.570 0.016 2 106 . 11 GLN NE2 N 111.702 0.109 1 107 . 11 GLN HE21 H 7.578 0.016 2 108 . 11 GLN HE22 H 6.936 0.016 2 109 . 11 GLN C C 179.043 0.138 1 110 . 12 ARG N N 119.328 0.109 1 111 . 12 ARG H H 8.215 0.016 1 112 . 12 ARG CA C 59.164 0.138 1 113 . 12 ARG HA H 4.254 0.016 1 114 . 12 ARG CB C 30.032 0.138 1 115 . 12 ARG CG C 27.831 0.138 1 116 . 12 ARG HG2 H 1.948 0.016 2 117 . 12 ARG HG3 H 1.789 0.016 2 118 . 12 ARG CD C 43.486 0.138 1 119 . 12 ARG HD2 H 3.335 0.016 2 120 . 12 ARG C C 179.494 0.138 1 121 . 13 CYS N N 119.774 0.109 1 122 . 13 CYS H H 8.085 0.016 1 123 . 13 CYS CA C 63.169 0.138 1 124 . 13 CYS HA H 4.329 0.016 1 125 . 13 CYS CB C 27.117 0.138 1 126 . 13 CYS HB2 H 2.978 0.016 2 127 . 13 CYS HB3 H 3.297 0.016 2 128 . 13 CYS C C 177.663 0.138 1 129 . 14 ILE N N 120.504 0.109 1 130 . 14 ILE H H 8.695 0.016 1 131 . 14 ILE CA C 64.950 0.138 1 132 . 14 ILE HA H 3.862 0.016 1 133 . 14 ILE CB C 37.225 0.138 1 134 . 14 ILE CG1 C 29.580 0.138 2 135 . 14 ILE HG12 H 1.421 0.016 1 136 . 14 ILE HG13 H 1.421 0.016 1 137 . 14 ILE CD1 C 14.251 0.138 1 138 . 14 ILE HD1 H 1.092 0.016 1 139 . 14 ILE CG2 C 18.659 0.138 2 140 . 14 ILE HG2 H 1.602 0.016 1 141 . 14 ILE C C 177.588 0.138 1 142 . 15 GLN N N 119.623 0.109 1 143 . 15 GLN H H 8.304 0.016 1 144 . 15 GLN CA C 59.406 0.138 1 145 . 15 GLN HA H 4.188 0.016 1 146 . 15 GLN CB C 28.030 0.138 1 147 . 15 GLN HB2 H 2.390 0.016 2 148 . 15 GLN HB3 H 2.287 0.016 2 149 . 15 GLN CG C 34.125 0.138 1 150 . 15 GLN HG2 H 2.696 0.016 2 151 . 15 GLN HG3 H 2.569 0.016 2 152 . 15 GLN NE2 N 111.398 0.109 1 153 . 15 GLN HE21 H 7.550 0.016 2 154 . 15 GLN HE22 H 6.905 0.016 2 155 . 15 GLN C C 179.606 0.138 1 156 . 16 SER N N 116.069 0.109 1 157 . 16 SER H H 8.062 0.016 1 158 . 16 SER CA C 62.537 0.138 1 159 . 16 SER HA H 4.240 0.016 1 160 . 16 SER C C 175.839 0.138 1 161 . 17 LEU N N 125.259 0.109 1 162 . 17 LEU H H 8.118 0.016 1 163 . 17 LEU CA C 58.631 0.138 1 164 . 17 LEU HA H 4.158 0.016 1 165 . 17 LEU CB C 42.304 0.138 1 166 . 17 LEU HB2 H 2.374 0.016 2 167 . 17 LEU HB3 H 1.687 0.016 2 168 . 17 LEU CG C 27.513 0.138 1 169 . 17 LEU HG H 1.537 0.016 1 170 . 17 LEU CD1 C 27.064 0.138 2 171 . 17 LEU HD1 H 0.981 0.016 2 172 . 17 LEU CD2 C 23.589 0.138 2 173 . 17 LEU HD2 H 0.918 0.016 2 174 . 17 LEU C C 177.455 0.138 1 175 . 18 VAL N N 119.413 0.109 1 176 . 18 VAL H H 8.659 0.016 1 177 . 18 VAL CA C 67.410 0.138 1 178 . 18 VAL HA H 3.333 0.016 1 179 . 18 VAL CB C 31.761 0.138 1 180 . 18 VAL HB H 2.189 0.016 1 181 . 18 VAL CG2 C 23.240 0.138 2 182 . 18 VAL HG2 H 1.036 0.016 2 183 . 18 VAL CG1 C 21.039 0.138 2 184 . 18 VAL HG1 H 0.987 0.016 2 185 . 18 VAL C C 178.595 0.138 1 186 . 19 HIS N N 116.024 0.109 1 187 . 19 HIS H H 7.986 0.016 1 188 . 19 HIS CA C 60.186 0.138 1 189 . 19 HIS HA H 4.282 0.016 1 190 . 19 HIS CD2 C 129.363 0.138 1 191 . 19 HIS HD2 H 7.326 0.016 2 192 . 19 HIS NE2 N 209.040 0.109 1 193 . 19 HIS CE1 C 139.327 0.138 1 194 . 19 HIS HE1 H 7.990 0.016 1 195 . 19 HIS ND1 N 163.719 0.109 1 196 . 19 HIS C C 177.832 0.138 1 197 . 20 ALA N N 121.211 0.109 1 198 . 20 ALA H H 8.520 0.016 1 199 . 20 ALA CA C 55.325 0.138 1 200 . 20 ALA HA H 4.373 0.016 1 201 . 20 ALA CB C 20.073 0.138 1 202 . 20 ALA HB H 1.748 0.016 1 203 . 20 ALA C C 179.682 0.138 1 204 . 21 CYS N N 111.876 0.109 1 205 . 21 CYS H H 7.892 0.016 1 206 . 21 CYS CA C 62.249 0.138 1 207 . 21 CYS HA H 4.321 0.016 1 208 . 21 CYS CB C 27.111 0.138 1 209 . 21 CYS HB2 H 2.786 0.016 2 210 . 21 CYS HB3 H 2.979 0.016 2 211 . 21 CYS C C 174.583 0.138 1 212 . 22 GLN N N 115.768 0.109 1 213 . 22 GLN H H 7.357 0.016 1 214 . 22 GLN CA C 54.890 0.138 1 215 . 22 GLN HA H 4.565 0.016 1 216 . 22 GLN CB C 30.552 0.138 1 217 . 22 GLN HB2 H 2.187 0.016 2 218 . 22 GLN HB3 H 2.083 0.016 2 219 . 22 GLN CG C 33.500 0.138 1 220 . 22 GLN HG2 H 2.351 0.016 2 221 . 22 GLN HG3 H 2.538 0.016 2 222 . 22 GLN NE2 N 112.281 0.109 1 223 . 22 GLN HE21 H 7.365 0.016 2 224 . 22 GLN HE22 H 6.991 0.016 2 225 . 22 GLN C C 174.242 0.138 1 226 . 23 CYS N N 124.137 0.109 1 227 . 23 CYS H H 7.276 0.016 1 228 . 23 CYS CA C 60.550 0.138 1 229 . 23 CYS HA H 3.976 0.016 1 230 . 23 CYS CB C 29.209 0.138 1 231 . 23 CYS HB2 H 2.612 0.016 2 232 . 23 CYS HB3 H 2.086 0.016 2 233 . 23 CYS C C 176.127 0.138 1 234 . 24 ARG N N 129.458 0.109 1 235 . 24 ARG H H 8.928 0.016 1 236 . 24 ARG CA C 54.679 0.138 1 237 . 24 ARG HA H 4.649 0.016 1 238 . 24 ARG CB C 29.990 0.138 1 239 . 24 ARG HB2 H 1.709 0.016 2 240 . 24 ARG HB3 H 2.218 0.016 2 241 . 24 ARG CG C 26.954 0.138 1 242 . 24 ARG HG2 H 1.647 0.016 2 243 . 24 ARG CD C 43.116 0.138 1 244 . 24 ARG HD2 H 3.247 0.016 2 245 . 25 ASN N N 120.271 0.109 1 246 . 25 ASN H H 7.890 0.016 1 247 . 25 ASN CA C 51.821 0.138 1 248 . 25 ASN HA H 4.915 0.016 1 249 . 25 ASN CB C 38.994 0.138 1 250 . 25 ASN HB2 H 3.064 0.016 2 251 . 25 ASN HB3 H 2.910 0.016 2 252 . 25 ASN ND2 N 111.452 0.109 1 253 . 25 ASN HD21 H 7.081 0.016 2 254 . 25 ASN HD22 H 7.876 0.016 2 255 . 25 ASN C C 175.703 0.138 1 256 . 26 ALA N N 130.302 0.109 1 257 . 26 ALA H H 9.201 0.016 1 258 . 26 ALA CA C 54.332 0.138 1 259 . 26 ALA HA H 4.148 0.016 1 260 . 26 ALA CB C 18.414 0.138 1 261 . 26 ALA HB H 1.506 0.016 1 262 . 26 ALA C C 178.058 0.138 1 263 . 27 ASN N N 113.911 0.109 1 264 . 27 ASN H H 8.080 0.016 1 265 . 27 ASN CA C 51.825 0.138 1 266 . 27 ASN HA H 4.915 0.016 1 267 . 27 ASN CB C 38.814 0.138 1 268 . 27 ASN HB2 H 2.680 0.016 2 269 . 27 ASN HB3 H 3.028 0.016 2 270 . 27 ASN ND2 N 113.275 0.109 1 271 . 27 ASN HD21 H 7.674 0.016 2 272 . 27 ASN HD22 H 6.949 0.016 2 273 . 27 ASN C C 174.145 0.138 1 274 . 28 CYS N N 123.130 0.109 1 275 . 28 CYS H H 7.178 0.016 1 276 . 28 CYS CA C 61.677 0.138 1 277 . 28 CYS HA H 4.108 0.016 1 278 . 28 CYS CB C 30.045 0.138 1 279 . 28 CYS HB2 H 2.157 0.016 2 280 . 28 CYS HB3 H 3.086 0.016 2 281 . 28 CYS C C 176.873 0.138 1 282 . 29 SER N N 124.558 0.109 1 283 . 29 SER H H 8.874 0.016 1 284 . 29 SER CA C 57.813 0.138 1 285 . 29 SER HA H 4.679 0.016 1 286 . 29 SER CB C 63.995 0.138 1 287 . 29 SER HB2 H 4.179 0.016 2 288 . 29 SER HB3 H 3.932 0.016 2 289 . 29 SER C C 174.805 0.138 1 290 . 30 LEU N N 128.600 0.109 1 291 . 30 LEU H H 8.574 0.016 1 292 . 30 LEU CA C 54.321 0.138 1 293 . 30 LEU HA H 4.566 0.016 1 294 . 30 LEU CB C 40.817 0.138 1 295 . 30 LEU HB2 H 1.713 0.016 2 296 . 30 LEU HB3 H 1.456 0.016 2 297 . 30 LEU CG C 27.331 0.138 1 298 . 30 LEU CD1 C 24.401 0.138 2 299 . 30 LEU HD1 H 0.629 0.016 2 300 . 30 LEU CD2 C 23.043 0.138 2 301 . 30 LEU HD2 H 0.716 0.016 2 302 . 31 PRO CA C 65.299 0.138 1 303 . 31 PRO HA H 4.400 0.016 1 304 . 31 PRO CB C 31.934 0.138 1 305 . 31 PRO HB2 H 2.055 0.016 2 306 . 31 PRO HB3 H 2.476 0.016 2 307 . 31 PRO CG C 27.836 0.138 1 308 . 31 PRO HG2 H 2.248 0.016 2 309 . 31 PRO HG3 H 2.146 0.016 2 310 . 31 PRO CD C 51.013 0.138 1 311 . 31 PRO HD2 H 4.265 0.016 2 312 . 31 PRO HD3 H 3.811 0.016 2 313 . 31 PRO C C 178.361 0.138 1 314 . 32 SER N N 111.993 0.109 1 315 . 32 SER H H 8.479 0.016 1 316 . 32 SER CA C 60.199 0.138 1 317 . 32 SER HA H 4.321 0.016 1 318 . 32 SER CB C 62.909 0.138 1 319 . 32 SER HB2 H 4.058 0.016 2 320 . 32 SER HB3 H 4.144 0.016 2 321 . 32 SER C C 174.216 0.138 1 322 . 33 CYS N N 125.889 0.109 1 323 . 33 CYS H H 7.572 0.016 1 324 . 33 CYS CA C 63.970 0.138 1 325 . 33 CYS HA H 4.263 0.016 1 326 . 33 CYS CB C 29.629 0.138 1 327 . 33 CYS HB2 H 3.326 0.016 2 328 . 33 CYS HB3 H 2.862 0.016 2 329 . 33 CYS C C 176.617 0.138 1 330 . 34 GLN N N 116.045 0.109 1 331 . 34 GLN H H 8.204 0.016 1 332 . 34 GLN CA C 59.715 0.138 1 333 . 34 GLN HA H 4.048 0.016 1 334 . 34 GLN CB C 28.152 0.138 1 335 . 34 GLN HB2 H 2.241 0.016 1 336 . 34 GLN HB3 H 2.241 0.016 1 337 . 34 GLN CG C 34.092 0.138 1 338 . 34 GLN HG2 H 2.559 0.016 2 339 . 34 GLN NE2 N 111.229 0.109 1 340 . 34 GLN HE21 H 7.483 0.016 2 341 . 34 GLN HE22 H 6.863 0.016 2 342 . 34 GLN C C 179.280 0.138 1 343 . 35 LYS N N 117.286 0.109 1 344 . 35 LYS H H 8.023 0.016 1 345 . 35 LYS CA C 59.567 0.138 1 346 . 35 LYS HA H 4.084 0.016 1 347 . 35 LYS CB C 32.711 0.138 1 348 . 35 LYS HB2 H 1.965 0.016 1 349 . 35 LYS HB3 H 1.965 0.016 1 350 . 35 LYS CG C 25.255 0.138 1 351 . 35 LYS HG2 H 1.470 0.016 2 352 . 35 LYS HG3 H 1.625 0.016 2 353 . 35 LYS CD C 29.458 0.138 1 354 . 35 LYS HD2 H 1.772 0.016 2 355 . 35 LYS CE C 41.745 0.138 1 356 . 35 LYS HE2 H 3.002 0.016 2 357 . 35 LYS C C 179.258 0.138 1 358 . 36 MET N N 118.058 0.109 1 359 . 36 MET H H 8.231 0.016 1 360 . 36 MET CA C 57.019 0.138 1 361 . 36 MET HA H 4.601 0.016 1 362 . 36 MET CB C 31.940 0.138 1 363 . 36 MET HB2 H 1.923 0.016 2 364 . 36 MET HB3 H 2.460 0.016 2 365 . 36 MET CG C 33.445 0.138 1 366 . 36 MET HG2 H 2.834 0.016 2 367 . 36 MET HG3 H 2.599 0.016 2 368 . 36 MET CE C 17.551 0.138 1 369 . 36 MET HE H 2.154 0.016 1 370 . 36 MET C C 178.894 0.138 1 371 . 37 LYS N N 120.787 0.109 1 372 . 37 LYS H H 9.267 0.016 1 373 . 37 LYS CA C 61.387 0.138 1 374 . 37 LYS HA H 3.912 0.016 1 375 . 37 LYS CB C 33.071 0.138 1 376 . 37 LYS HB2 H 2.159 0.016 2 377 . 37 LYS HB3 H 1.899 0.016 2 378 . 37 LYS CG C 27.553 0.138 1 379 . 37 LYS HG2 H 1.415 0.016 2 380 . 37 LYS HG3 H 2.090 0.016 2 381 . 37 LYS CD C 30.327 0.138 1 382 . 37 LYS HD2 H 1.758 0.016 2 383 . 37 LYS HD3 H 2.095 0.016 2 384 . 37 LYS CE C 43.066 0.138 1 385 . 37 LYS HE2 H 3.362 0.016 2 386 . 37 LYS HE3 H 3.221 0.016 2 387 . 37 LYS C C 179.995 0.138 1 388 . 38 ARG N N 117.620 0.109 1 389 . 38 ARG H H 7.724 0.016 1 390 . 38 ARG CA C 59.522 0.138 1 391 . 38 ARG HA H 4.227 0.016 1 392 . 38 ARG CB C 30.009 0.138 1 393 . 38 ARG HB2 H 2.000 0.016 1 394 . 38 ARG HB3 H 2.000 0.016 1 395 . 38 ARG CG C 27.392 0.138 1 396 . 38 ARG HG2 H 1.773 0.016 2 397 . 38 ARG CD C 43.461 0.138 1 398 . 38 ARG HD3 H 3.319 0.016 2 399 . 38 ARG C C 179.762 0.138 1 400 . 39 VAL N N 122.303 0.109 1 401 . 39 VAL H H 7.817 0.016 1 402 . 39 VAL CA C 66.787 0.138 1 403 . 39 VAL HA H 3.859 0.016 1 404 . 39 VAL CB C 31.698 0.138 1 405 . 39 VAL HB H 2.432 0.016 1 406 . 39 VAL HG2 H 1.210 0.016 2 407 . 39 VAL C C 177.731 0.138 1 408 . 40 VAL N N 121.122 0.109 1 409 . 40 VAL H H 8.444 0.016 1 410 . 40 VAL CA C 67.407 0.138 1 411 . 40 VAL HA H 3.609 0.016 1 412 . 40 VAL CB C 31.801 0.138 1 413 . 40 VAL HB H 2.274 0.016 1 414 . 40 VAL CG2 C 23.678 0.138 2 415 . 40 VAL HG2 H 1.070 0.016 2 416 . 40 VAL CG1 C 21.435 0.138 2 417 . 40 VAL HG1 H 1.030 0.016 2 418 . 40 VAL C C 178.579 0.138 1 419 . 41 GLN N N 118.698 0.109 1 420 . 41 GLN H H 8.192 0.016 1 421 . 41 GLN CA C 58.838 0.138 1 422 . 41 GLN HA H 4.069 0.016 1 423 . 41 GLN CB C 28.347 0.138 1 424 . 41 GLN CG C 33.596 0.138 1 425 . 41 GLN HG2 H 2.560 0.016 2 426 . 41 GLN C C 178.934 0.138 1 427 . 42 HIS N N 119.112 0.109 1 428 . 42 HIS H H 8.212 0.016 1 429 . 42 HIS CA C 59.725 0.138 1 430 . 42 HIS HA H 4.304 0.016 1 431 . 42 HIS CB C 26.959 0.138 1 432 . 42 HIS HB2 H 3.430 0.016 2 433 . 42 HIS HB3 H 3.913 0.016 2 434 . 42 HIS CD2 C 129.311 0.138 1 435 . 42 HIS HD2 H 7.057 0.016 2 436 . 42 HIS NE2 N 210.107 0.109 1 437 . 42 HIS CE1 C 139.626 0.138 1 438 . 42 HIS HE1 H 8.061 0.016 1 439 . 42 HIS ND1 N 163.880 0.109 1 440 . 42 HIS C C 178.174 0.138 1 441 . 43 THR N N 113.207 0.109 1 442 . 43 THR H H 8.146 0.016 1 443 . 43 THR CA C 66.100 0.138 1 444 . 43 THR HA H 3.988 0.016 1 445 . 43 THR CB C 69.440 0.138 1 446 . 43 THR HB H 4.316 0.016 1 447 . 43 THR CG2 C 21.381 0.138 1 448 . 43 THR HG2 H 1.665 0.016 1 449 . 43 THR C C 175.889 0.138 1 450 . 44 LYS N N 119.978 0.109 1 451 . 44 LYS H H 7.407 0.016 1 452 . 44 LYS CA C 58.879 0.138 1 453 . 44 LYS HA H 4.125 0.016 1 454 . 44 LYS CB C 32.244 0.138 1 455 . 44 LYS HB2 H 1.950 0.016 1 456 . 44 LYS HB3 H 1.950 0.016 1 457 . 44 LYS CG C 25.419 0.138 1 458 . 44 LYS HG2 H 1.620 0.016 2 459 . 44 LYS CD C 29.138 0.138 1 460 . 44 LYS HD2 H 1.751 0.016 2 461 . 44 LYS CE C 41.873 0.138 1 462 . 44 LYS HE2 H 2.957 0.016 2 463 . 44 LYS C C 177.782 0.138 1 464 . 45 GLY N N 103.578 0.109 1 465 . 45 GLY H H 7.143 0.016 1 466 . 45 GLY CA C 44.525 0.138 1 467 . 45 GLY HA3 H 4.466 0.016 2 468 . 45 GLY HA2 H 3.695 0.016 2 469 . 45 GLY C C 173.791 0.138 1 470 . 46 CYS N N 123.413 0.109 1 471 . 46 CYS H H 6.957 0.016 1 472 . 46 CYS CA C 60.988 0.138 1 473 . 46 CYS HA H 4.043 0.016 1 474 . 46 CYS CB C 30.025 0.138 1 475 . 46 CYS HB2 H 2.800 0.016 2 476 . 46 CYS HB3 H 2.077 0.016 2 477 . 46 CYS C C 176.757 0.138 1 478 . 47 LYS N N 128.072 0.109 1 479 . 47 LYS H H 9.039 0.016 1 480 . 47 LYS CA C 56.650 0.138 1 481 . 47 LYS HA H 4.555 0.016 1 482 . 47 LYS CB C 31.127 0.138 1 483 . 47 LYS HB2 H 2.030 0.016 2 484 . 47 LYS HB3 H 1.998 0.016 2 485 . 47 LYS CG C 25.146 0.138 1 486 . 47 LYS HG2 H 1.677 0.016 1 487 . 47 LYS HG3 H 1.677 0.016 1 488 . 47 LYS CD C 28.745 0.138 1 489 . 47 LYS HD2 H 1.788 0.016 2 490 . 47 LYS CE C 41.998 0.138 1 491 . 47 LYS HE2 H 3.081 0.016 2 492 . 47 LYS C C 177.543 0.138 1 493 . 48 ARG N N 122.404 0.109 1 494 . 48 ARG H H 8.532 0.016 1 495 . 48 ARG CA C 57.605 0.138 1 496 . 48 ARG HA H 4.462 0.016 1 497 . 48 ARG CB C 31.580 0.138 1 498 . 48 ARG HB2 H 1.952 0.016 2 499 . 48 ARG HB3 H 1.867 0.016 2 500 . 48 ARG CG C 27.370 0.138 1 501 . 48 ARG HG2 H 1.766 0.016 2 502 . 48 ARG CD C 43.218 0.138 1 503 . 48 ARG HD2 H 3.342 0.016 2 504 . 48 ARG C C 176.949 0.138 1 505 . 49 LYS N N 118.251 0.109 1 506 . 49 LYS H H 8.354 0.016 1 507 . 49 LYS CA C 57.759 0.138 1 508 . 49 LYS HA H 4.628 0.016 1 509 . 49 LYS CB C 32.198 0.138 1 510 . 49 LYS HB2 H 2.342 0.016 2 511 . 49 LYS HB3 H 2.174 0.016 2 512 . 49 LYS CG C 24.752 0.138 1 513 . 49 LYS HG2 H 1.645 0.016 2 514 . 49 LYS HG3 H 1.391 0.016 2 515 . 49 LYS CD C 29.860 0.138 1 516 . 49 LYS HD2 H 1.815 0.016 2 517 . 49 LYS CE C 42.414 0.138 1 518 . 49 LYS HE2 H 3.196 0.016 2 519 . 49 LYS C C 177.212 0.138 1 520 . 50 THR N N 113.558 0.109 1 521 . 50 THR H H 7.797 0.016 1 522 . 50 THR CA C 63.995 0.138 1 523 . 50 THR HA H 4.187 0.016 1 524 . 50 THR CB C 68.637 0.138 1 525 . 50 THR HB H 4.281 0.016 1 526 . 50 THR C C 175.979 0.138 1 527 . 51 ASN N N 119.714 0.109 1 528 . 51 ASN H H 8.347 0.016 1 529 . 51 ASN CA C 53.699 0.138 1 530 . 51 ASN HA H 4.808 0.016 1 531 . 51 ASN CB C 38.180 0.138 1 532 . 51 ASN HB2 H 2.939 0.016 2 533 . 51 ASN ND2 N 112.094 0.109 1 534 . 51 ASN C C 175.975 0.138 1 535 . 52 GLY N N 107.285 0.109 1 536 . 52 GLY H H 7.975 0.016 1 537 . 52 GLY CA C 45.753 0.138 1 538 . 52 GLY HA2 H 4.072 0.016 1 539 . 52 GLY HA3 H 4.072 0.016 1 540 . 52 GLY C C 175.280 0.138 1 541 . 53 GLY N N 107.090 0.109 1 542 . 53 GLY H H 7.807 0.016 1 543 . 53 GLY CA C 45.495 0.138 1 544 . 53 GLY HA3 H 3.940 0.016 2 545 . 53 GLY HA2 H 4.087 0.016 2 546 . 53 GLY C C 173.303 0.138 1 547 . 54 CYS N N 122.411 0.109 1 548 . 54 CYS H H 8.081 0.016 1 549 . 54 CYS CA C 55.698 0.138 1 550 . 54 CYS HA H 4.918 0.016 1 551 . 54 CYS CB C 30.622 0.138 1 552 . 54 CYS HB2 H 2.957 0.016 2 553 . 54 CYS HB3 H 2.763 0.016 2 554 . 55 PRO CA C 65.242 0.138 1 555 . 55 PRO HA H 4.410 0.016 1 556 . 55 PRO CB C 32.493 0.138 1 557 . 55 PRO HB2 H 2.481 0.016 2 558 . 55 PRO HB3 H 2.125 0.016 2 559 . 55 PRO CG C 27.421 0.138 1 560 . 55 PRO HG2 H 2.214 0.016 2 561 . 55 PRO CD C 51.582 0.138 1 562 . 55 PRO HD2 H 4.135 0.016 2 563 . 56 VAL N N 122.003 0.109 1 564 . 56 VAL H H 7.816 0.016 1 565 . 56 VAL CA C 66.048 0.138 1 566 . 56 VAL HA H 3.780 0.016 1 567 . 56 VAL CB C 32.810 0.138 1 568 . 57 CYS N N 123.696 0.109 1 569 . 57 CYS H H 8.762 0.016 1 570 . 57 CYS CA C 65.722 0.138 1 571 . 57 CYS HA H 4.233 0.016 1 572 . 57 CYS CB C 29.640 0.138 1 573 . 57 CYS HB2 H 2.882 0.016 2 574 . 57 CYS HB3 H 3.023 0.016 2 575 . 57 CYS C C 177.520 0.138 1 576 . 58 LYS N N 117.941 0.109 1 577 . 58 LYS H H 8.164 0.016 1 578 . 58 LYS CA C 60.179 0.138 1 579 . 58 LYS HA H 3.980 0.016 1 580 . 58 LYS CB C 32.710 0.138 1 581 . 58 LYS HB2 H 1.903 0.016 2 582 . 58 LYS HB3 H 1.948 0.016 2 583 . 58 LYS CG C 25.252 0.138 1 584 . 58 LYS HG2 H 1.463 0.016 2 585 . 58 LYS HG3 H 1.637 0.016 2 586 . 58 LYS CD C 29.370 0.138 1 587 . 58 LYS HD2 H 1.727 0.016 2 588 . 58 LYS CE C 41.908 0.138 1 589 . 58 LYS HE2 H 3.033 0.016 2 590 . 58 LYS C C 179.230 0.138 1 591 . 59 GLN N N 117.992 0.109 1 592 . 59 GLN H H 7.501 0.016 1 593 . 59 GLN CA C 58.547 0.138 1 594 . 59 GLN HA H 4.257 0.016 1 595 . 59 GLN CB C 28.358 0.138 1 596 . 59 GLN HB2 H 2.296 0.016 2 597 . 59 GLN CG C 34.053 0.138 1 598 . 59 GLN HG2 H 2.539 0.016 2 599 . 59 GLN NE2 N 110.807 0.109 1 600 . 59 GLN HE21 H 7.419 0.016 2 601 . 59 GLN HE22 H 6.828 0.016 2 602 . 59 GLN C C 178.329 0.138 1 603 . 60 LEU N N 120.970 0.109 1 604 . 60 LEU H H 7.881 0.016 1 605 . 60 LEU CA C 57.981 0.138 1 606 . 60 LEU HA H 4.293 0.016 1 607 . 60 LEU CB C 41.388 0.138 1 608 . 60 LEU HB2 H 2.131 0.016 2 609 . 60 LEU HB3 H 1.749 0.016 2 610 . 60 LEU CG C 27.490 0.138 1 611 . 60 LEU HG H 1.921 0.016 1 612 . 60 LEU CD1 C 24.233 0.138 2 613 . 60 LEU HD1 H 1.063 0.016 2 614 . 60 LEU CD2 C 26.076 0.138 2 615 . 60 LEU HD2 H 1.140 0.016 2 616 . 60 LEU C C 179.141 0.138 1 617 . 61 ILE N N 120.151 0.109 1 618 . 61 ILE H H 8.807 0.016 1 619 . 61 ILE CA C 65.459 0.138 1 620 . 61 ILE HA H 3.629 0.016 1 621 . 61 ILE CB C 37.416 0.138 1 622 . 61 ILE HB H 1.826 0.016 1 623 . 61 ILE CG1 C 30.291 0.138 2 624 . 61 ILE HG12 H 1.504 0.016 1 625 . 61 ILE HG13 H 1.504 0.016 1 626 . 61 ILE CD1 C 12.784 0.138 1 627 . 61 ILE HD1 H 0.626 0.016 1 628 . 61 ILE CG2 C 17.424 0.138 2 629 . 61 ILE HG2 H 0.863 0.016 1 630 . 61 ILE C C 177.867 0.138 1 631 . 62 ALA N N 122.189 0.109 1 632 . 62 ALA H H 7.641 0.016 1 633 . 62 ALA CA C 55.603 0.138 1 634 . 62 ALA HA H 4.233 0.016 1 635 . 62 ALA CB C 17.793 0.138 1 636 . 62 ALA HB H 1.598 0.016 1 637 . 62 ALA C C 181.074 0.138 1 638 . 63 LEU N N 118.720 0.109 1 639 . 63 LEU H H 7.702 0.016 1 640 . 63 LEU CA C 57.919 0.138 1 641 . 63 LEU HA H 4.284 0.016 1 642 . 63 LEU CB C 42.445 0.138 1 643 . 63 LEU HB2 H 1.742 0.016 2 644 . 63 LEU HB3 H 2.249 0.016 2 645 . 63 LEU CG C 26.753 0.138 1 646 . 63 LEU HG H 2.068 0.016 1 647 . 63 LEU CD1 C 24.093 0.138 2 648 . 63 LEU HD1 H 1.014 0.016 2 649 . 63 LEU CD2 C 25.651 0.138 2 650 . 63 LEU HD2 H 1.068 0.016 2 651 . 63 LEU C C 179.272 0.138 1 652 . 64 CYS N N 118.582 0.109 1 653 . 64 CYS H H 8.677 0.016 1 654 . 64 CYS CA C 64.294 0.138 1 655 . 64 CYS HA H 4.106 0.016 1 656 . 64 CYS CB C 26.587 0.138 1 657 . 64 CYS HB2 H 3.321 0.016 2 658 . 64 CYS HB3 H 3.194 0.016 2 659 . 64 CYS C C 177.284 0.138 1 660 . 65 CYS N N 118.723 0.109 1 661 . 65 CYS H H 8.757 0.016 1 662 . 65 CYS CA C 63.733 0.138 1 663 . 65 CYS HA H 4.262 0.016 1 664 . 65 CYS CB C 26.538 0.138 1 665 . 65 CYS HB2 H 2.938 0.016 2 666 . 65 CYS HB3 H 3.143 0.016 2 667 . 65 CYS C C 176.845 0.138 1 668 . 66 TYR N N 120.205 0.109 1 669 . 66 TYR H H 7.751 0.016 1 670 . 66 TYR CA C 61.503 0.138 1 671 . 66 TYR HA H 4.312 0.016 1 672 . 66 TYR CB C 38.174 0.138 1 673 . 66 TYR HB2 H 3.300 0.016 2 674 . 66 TYR CE1 C 159.567 0.138 2 675 . 66 TYR HE1 H 6.905 0.016 2 676 . 66 TYR C C 178.623 0.138 1 677 . 67 HIS N N 117.996 0.109 1 678 . 67 HIS H H 8.379 0.016 1 679 . 67 HIS CA C 59.217 0.138 1 680 . 67 HIS HA H 4.411 0.016 1 681 . 67 HIS CB C 27.836 0.138 1 682 . 67 HIS HB2 H 3.675 0.016 2 683 . 67 HIS HB3 H 3.268 0.016 2 684 . 67 HIS CD2 C 129.900 0.138 1 685 . 67 HIS HD2 H 7.181 0.016 2 686 . 67 HIS NE2 N 212.788 0.109 1 687 . 67 HIS CE1 C 140.532 0.138 1 688 . 67 HIS HE1 H 8.123 0.016 1 689 . 67 HIS ND1 N 162.018 0.109 1 690 . 67 HIS C C 176.794 0.138 1 691 . 68 ALA N N 120.391 0.109 1 692 . 68 ALA H H 8.634 0.016 1 693 . 68 ALA CA C 54.758 0.138 1 694 . 68 ALA HA H 4.171 0.016 1 695 . 68 ALA CB C 19.908 0.138 1 696 . 68 ALA HB H 1.703 0.016 1 697 . 68 ALA C C 179.001 0.138 1 698 . 69 LYS N N 114.572 0.109 1 699 . 69 LYS H H 7.077 0.016 1 700 . 69 LYS CA C 57.955 0.138 1 701 . 69 LYS HA H 3.962 0.016 1 702 . 69 LYS CB C 32.440 0.138 1 703 . 69 LYS HB2 H 1.686 0.016 2 704 . 69 LYS HB3 H 1.524 0.016 2 705 . 69 LYS CG C 24.642 0.138 1 706 . 69 LYS HG2 H 1.269 0.016 2 707 . 69 LYS HG3 H 1.387 0.016 2 708 . 69 LYS CD C 28.864 0.138 1 709 . 69 LYS HD2 H 1.636 0.016 2 710 . 69 LYS CE C 41.852 0.138 1 711 . 69 LYS HE2 H 2.957 0.016 2 712 . 69 LYS C C 176.657 0.138 1 713 . 70 HIS N N 113.415 0.109 1 714 . 70 HIS H H 7.134 0.016 1 715 . 70 HIS CA C 54.684 0.138 1 716 . 70 HIS HA H 4.824 0.016 1 717 . 70 HIS CB C 30.478 0.138 1 718 . 70 HIS HB2 H 3.450 0.016 2 719 . 70 HIS HB3 H 2.895 0.016 2 720 . 70 HIS CD2 C 121.546 0.138 1 721 . 70 HIS HD2 H 7.029 0.016 2 722 . 70 HIS NE2 N 174.969 0.109 1 723 . 70 HIS CE1 C 137.476 0.138 1 724 . 70 HIS HE1 H 8.032 0.016 1 725 . 70 HIS ND1 N 184.215 0.109 1 726 . 70 HIS C C 173.535 0.138 1 727 . 71 CYS N N 123.576 0.109 1 728 . 71 CYS H H 7.061 0.016 1 729 . 71 CYS CA C 60.424 0.138 1 730 . 71 CYS HA H 4.158 0.016 1 731 . 71 CYS CB C 30.274 0.138 1 732 . 71 CYS HB2 H 2.495 0.016 2 733 . 71 CYS HB3 H 1.920 0.016 2 734 . 71 CYS C C 176.059 0.138 1 735 . 72 GLN N N 128.275 0.109 1 736 . 72 GLN H H 9.110 0.016 1 737 . 72 GLN CA C 54.607 0.138 1 738 . 72 GLN HA H 4.733 0.016 1 739 . 72 GLN CB C 29.603 0.138 1 740 . 72 GLN HB2 H 2.506 0.016 2 741 . 72 GLN HB3 H 1.723 0.016 2 742 . 72 GLN CG C 31.858 0.138 1 743 . 72 GLN HG2 H 2.407 0.016 2 744 . 72 GLN HG3 H 2.212 0.016 2 745 . 72 GLN NE2 N 112.362 0.109 1 746 . 72 GLN HE21 H 7.411 0.016 2 747 . 72 GLN HE22 H 6.811 0.016 2 748 . 72 GLN C C 175.578 0.138 1 749 . 73 GLU N N 123.335 0.109 1 750 . 73 GLU H H 8.464 0.016 1 751 . 73 GLU CA C 56.010 0.138 1 752 . 73 GLU HA H 4.440 0.016 1 753 . 73 GLU CB C 30.201 0.138 1 754 . 73 GLU HB2 H 2.026 0.016 2 755 . 73 GLU CG C 36.002 0.138 1 756 . 73 GLU HG2 H 2.485 0.016 2 757 . 73 GLU HG3 H 2.445 0.016 2 758 . 73 GLU C C 176.614 0.138 1 759 . 74 ASN N N 124.671 0.109 1 760 . 74 ASN H H 8.895 0.016 1 761 . 74 ASN CA C 55.059 0.138 1 762 . 74 ASN HA H 4.616 0.016 1 763 . 74 ASN CB C 38.666 0.138 1 764 . 74 ASN HB2 H 2.885 0.016 2 765 . 74 ASN C C 175.708 0.138 1 766 . 75 LYS N N 120.838 0.109 1 767 . 75 LYS H H 8.774 0.016 1 768 . 75 LYS CA C 54.860 0.138 1 769 . 75 LYS HA H 4.416 0.016 1 770 . 75 LYS CB C 30.958 0.138 1 771 . 75 LYS HB2 H 1.966 0.016 2 772 . 75 LYS HB3 H 1.739 0.016 2 773 . 75 LYS CG C 24.813 0.138 1 774 . 75 LYS HG2 H 1.437 0.016 2 775 . 75 LYS CD C 29.105 0.138 1 776 . 75 LYS HD3 H 1.759 0.016 2 777 . 75 LYS CE C 41.942 0.138 1 778 . 75 LYS HE2 H 3.044 0.016 2 779 . 75 LYS C C 174.928 0.138 1 780 . 76 CYS N N 124.198 0.109 1 781 . 76 CYS H H 7.238 0.016 1 782 . 76 CYS CA C 57.722 0.138 1 783 . 76 CYS HA H 4.417 0.016 1 784 . 76 CYS CB C 30.715 0.138 1 785 . 76 CYS HB2 H 3.007 0.016 2 786 . 76 CYS HB3 H 2.905 0.016 2 787 . 77 PRO CA C 63.150 0.138 1 788 . 77 PRO HA H 4.736 0.016 1 789 . 77 PRO CB C 32.181 0.138 1 790 . 77 PRO HB2 H 2.120 0.016 2 791 . 77 PRO HB3 H 2.181 0.016 2 792 . 77 PRO CG C 26.939 0.138 1 793 . 77 PRO HG2 H 1.733 0.016 2 794 . 77 PRO CD C 51.412 0.138 1 795 . 77 PRO HD2 H 4.316 0.016 2 796 . 77 PRO HD3 H 3.903 0.016 2 797 . 77 PRO C C 176.492 0.138 1 798 . 78 VAL N N 128.504 0.109 1 799 . 78 VAL H H 8.981 0.016 1 800 . 78 VAL CA C 61.856 0.138 1 801 . 78 VAL HA H 4.405 0.016 1 802 . 78 VAL CB C 31.827 0.138 1 803 . 78 VAL HB H 2.265 0.016 1 804 . 78 VAL CG2 C 23.146 0.138 2 805 . 78 VAL HG2 H 0.530 0.016 2 806 . 78 VAL CG1 C 21.080 0.138 2 807 . 78 VAL HG1 H 0.922 0.016 2 808 . 79 PRO CA C 64.242 0.138 1 809 . 79 PRO HA H 4.040 0.016 1 810 . 79 PRO CB C 31.301 0.138 1 811 . 79 PRO HB2 H 1.866 0.016 2 812 . 79 PRO HB3 H 1.715 0.016 2 813 . 79 PRO CG C 28.232 0.138 1 814 . 79 PRO HG2 H 1.990 0.016 2 815 . 79 PRO HG3 H 1.951 0.016 2 816 . 79 PRO CD C 51.503 0.138 1 817 . 79 PRO HD2 H 4.237 0.016 2 818 . 79 PRO HD3 H 3.569 0.016 2 819 . 80 PHE N N 122.148 0.109 1 820 . 80 PHE H H 7.815 0.016 1 821 . 80 PHE CA C 59.811 0.138 1 822 . 80 PHE HA H 4.279 0.016 1 823 . 80 PHE CB C 37.445 0.138 1 824 . 80 PHE HB2 H 3.468 0.016 2 825 . 80 PHE HE2 H 7.375 0.016 1 826 . 80 PHE HE1 H 7.375 0.016 1 827 . 80 PHE C C 181.149 0.138 1 828 . 81 CYS N N 124.267 0.109 1 829 . 81 CYS H H 7.740 0.016 1 830 . 81 CYS CA C 63.993 0.138 1 831 . 81 CYS HA H 4.182 0.016 1 832 . 81 CYS CB C 29.712 0.138 1 833 . 81 CYS HB2 H 2.851 0.016 2 834 . 81 CYS HB3 H 3.263 0.016 2 835 . 81 CYS C C 176.758 0.138 1 836 . 82 LEU N N 117.718 0.109 1 837 . 82 LEU H H 8.076 0.016 1 838 . 82 LEU CA C 57.426 0.138 1 839 . 82 LEU HA H 4.196 0.016 1 840 . 82 LEU CB C 41.657 0.138 1 841 . 82 LEU HB2 H 1.809 0.016 2 842 . 82 LEU HB3 H 1.662 0.016 2 843 . 82 LEU CG C 27.259 0.138 1 844 . 82 LEU HG H 1.816 0.016 1 845 . 82 LEU C C 178.464 0.138 1 846 . 83 ASN N N 116.955 0.109 1 847 . 83 ASN H H 7.995 0.016 1 848 . 83 ASN CA C 55.392 0.138 1 849 . 83 ASN HA H 4.639 0.016 1 850 . 83 ASN CB C 38.975 0.138 1 851 . 83 ASN HB2 H 2.991 0.016 2 852 . 83 ASN ND2 N 112.186 0.109 1 853 . 83 ASN HD21 H 7.641 0.016 2 854 . 83 ASN HD22 H 6.878 0.016 2 855 . 83 ASN C C 176.696 0.138 1 856 . 84 ILE N N 120.345 0.109 1 857 . 84 ILE H H 8.226 0.016 1 858 . 84 ILE CA C 63.155 0.138 1 859 . 84 ILE HA H 4.013 0.016 1 860 . 84 ILE CB C 38.681 0.138 1 861 . 84 ILE CG1 C 28.324 0.138 2 862 . 84 ILE HG12 H 1.767 0.016 1 863 . 84 ILE HG13 H 1.767 0.016 1 864 . 84 ILE CD1 C 14.291 0.138 1 865 . 84 ILE HD1 H 0.933 0.016 1 866 . 84 ILE CG2 C 18.112 0.138 2 867 . 84 ILE HG2 H 1.104 0.016 1 868 . 84 ILE C C 177.300 0.138 1 869 . 85 LYS N N 120.851 0.109 1 870 . 85 LYS H H 8.234 0.016 1 871 . 85 LYS CA C 57.898 0.138 1 872 . 85 LYS HA H 4.224 0.016 1 873 . 85 LYS CB C 33.589 0.138 1 874 . 85 LYS HB2 H 1.936 0.016 2 875 . 85 LYS HB3 H 1.824 0.016 2 876 . 85 LYS CG C 24.879 0.138 1 877 . 85 LYS HG2 H 1.502 0.016 2 878 . 85 LYS CD C 29.782 0.138 1 879 . 85 LYS HD2 H 1.803 0.016 2 880 . 85 LYS CE C 42.011 0.138 1 881 . 85 LYS HE2 H 3.088 0.016 2 882 . 85 LYS C C 176.610 0.138 1 883 . 86 HIS N N 118.241 0.109 1 884 . 86 HIS H H 8.005 0.016 1 885 . 86 HIS CA C 55.737 0.138 1 886 . 86 HIS HA H 4.719 0.016 1 887 . 86 HIS CB C 29.069 0.138 1 888 . 86 HIS HB2 H 3.404 0.016 2 889 . 86 HIS HB3 H 3.317 0.016 2 890 . 86 HIS CD2 C 120.289 0.138 1 891 . 86 HIS HD2 H 7.310 0.016 2 892 . 86 HIS NE2 N 167.311 0.109 1 893 . 86 HIS CE1 C 136.849 0.138 1 894 . 86 HIS HE1 H 8.479 0.016 1 895 . 86 HIS ND1 N 175.560 0.109 1 896 . 86 HIS C C 173.730 0.138 1 897 . 87 LYS N N 127.601 0.109 1 898 . 87 LYS H H 7.976 0.016 1 899 . 87 LYS CA C 57.908 0.138 1 900 . 87 LYS HA H 4.224 0.016 1 901 . 87 LYS CB C 33.587 0.138 1 902 . 87 LYS HB2 H 1.936 0.016 2 903 . 87 LYS HB3 H 1.824 0.016 2 904 . 87 LYS CG C 24.904 0.138 1 905 . 87 LYS HG2 H 1.507 0.016 2 906 . 87 LYS CD C 29.857 0.138 1 907 . 87 LYS HD2 H 1.816 0.016 2 908 . 87 LYS CE C 42.032 0.138 1 909 . 87 LYS HE2 H 3.085 0.016 2 stop_ save_