data_4453 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of the 1H, 13C and 15N Resonances of the C-terminal EF-Hands of Alpha Actinin in a 14 kDa Complex with Z-Repeat 7 of Titin ; _BMRB_accession_number 4453 _BMRB_flat_file_name bmr4453.str _Entry_type original _Submission_date 1999-11-10 _Accession_date 1999-11-10 _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 Atkinson R. Andrew . 2 Joseph Catherine . . 3 Kelly Geoff . . 4 Muskett Frederick W. . 5 Frenkiel Thomas A. . 6 Pastore Annalisa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 377 "13C chemical shifts" 291 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-03-22 original author . stop_ _Original_release_date 2000-03-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Assignment of the 1H, 13C and 15N resonances of the C-terminal EF-hands of alpha-actinin in a 14 kDa complex with Z-repeat 7 of titin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Atkinson R. Andrew . 2 Joseph Catherine . . 3 Kelly Geoff . . 4 Muskett Frederick W. . 5 Frenkiel Thomas A. . 6 Pastore Annalisa . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 16 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 277 _Page_last 278 _Year 2000 _Details . loop_ _Keyword Alpha-Actinin Assignment EF-hand Titin Z-disk stop_ save_ ####################################### # Cited references within the entry # ####################################### save_reference_1 _Saveframe_category citation _Citation_full . _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code 92250531 _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_reference_2 _Saveframe_category citation _Citation_full . _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code 97092327 _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_ ################################## # Molecular system description # ################################## save_system_actinin_titin _Saveframe_category molecular_system _Mol_system_name 'alpha-actinin/titin complex' _Abbreviation_common actinin/titin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'alpha-actininC-terminal EF-hands' $alpha-actinin 'titin Z-repeat 7' $ZR7 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state complex _System_paramagnetic no _System_thiol_state 'fully reduced' loop_ _Biological_function 'Components of Z-disk in muscle sarcomere' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_alpha-actinin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'alpha-actinin C-terminal EF-hands' _Abbreviation_common EF34 _Molecular_mass 8071.05 _Mol_thiol_state 'fully reduced' _Details 'reported molecular mass is for unlabelled protein' ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; GAMADTDTAEQVIASFRILA SDKPYILAEELRRELPPDQA QYCIKRMPAYSGPGSVPGAL DYAAFSSALYGESDL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 ALA 5 ASP 6 THR 7 ASP 8 THR 9 ALA 10 GLU 11 GLN 12 VAL 13 ILE 14 ALA 15 SER 16 PHE 17 ARG 18 ILE 19 LEU 20 ALA 21 SER 22 ASP 23 LYS 24 PRO 25 TYR 26 ILE 27 LEU 28 ALA 29 GLU 30 GLU 31 LEU 32 ARG 33 ARG 34 GLU 35 LEU 36 PRO 37 PRO 38 ASP 39 GLN 40 ALA 41 GLN 42 TYR 43 CYS 44 ILE 45 LYS 46 ARG 47 MET 48 PRO 49 ALA 50 TYR 51 SER 52 GLY 53 PRO 54 GLY 55 SER 56 VAL 57 PRO 58 GLY 59 ALA 60 LEU 61 ASP 62 TYR 63 ALA 64 ALA 65 PHE 66 SER 67 SER 68 ALA 69 LEU 70 TYR 71 GLY 72 GLU 73 SER 74 ASP 75 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-04 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 17626 Act2-EF34 100.00 75 100.00 100.00 4.17e-45 BMRB 17627 Act2-EF34 100.00 75 100.00 100.00 4.17e-45 BMRB 4454 "alpha-actinin C-terminal EF-hands" 100.00 75 100.00 100.00 4.17e-45 PDB 1H8B "Ef-Hands 3,4 From Alpha-Actinin Z-Repeat 7 From Titin" 100.00 75 100.00 100.00 4.17e-45 PDB 4D1E "The Crystal Structure Of Human Muscle Alpha-actinin-2" 96.00 876 100.00 100.00 7.65e-41 DBJ BAB22865 "unnamed protein product [Mus musculus]" 96.00 225 97.22 97.22 1.70e-41 DBJ BAD92758 "actinin, alpha 2 variant [Homo sapiens]" 96.00 664 100.00 100.00 1.07e-40 DBJ BAG37672 "unnamed protein product [Homo sapiens]" 96.00 894 100.00 100.00 7.52e-41 DBJ BAH11921 "unnamed protein product [Homo sapiens]" 96.00 803 98.61 98.61 1.84e-40 DBJ BAH12587 "unnamed protein product [Homo sapiens]" 96.00 679 100.00 100.00 1.20e-40 EMBL CAB61269 "alpha-actinin 2 protein [Homo sapiens]" 96.00 894 100.00 100.00 6.75e-41 GB AAA51583 "alpha-actinin [Homo sapiens]" 96.00 894 100.00 100.00 6.75e-41 GB AAF76325 "alpha-actinin 2 [Mus musculus]" 96.00 894 97.22 97.22 1.12e-39 GB AAH47901 "Actinin, alpha 2 [Homo sapiens]" 96.00 894 100.00 100.00 6.75e-41 GB AAH51770 "Actinin, alpha 2 [Homo sapiens]" 96.00 894 100.00 100.00 6.75e-41 GB AAH89579 "Actinin alpha 2 [Mus musculus]" 96.00 894 97.22 97.22 1.20e-39 REF NP_001029807 "alpha-actinin-2 [Bos taurus]" 96.00 894 98.61 98.61 2.41e-40 REF NP_001094 "alpha-actinin-2 isoform 1 [Homo sapiens]" 96.00 894 100.00 100.00 6.75e-41 REF NP_001163796 "alpha-actinin-2 [Rattus norvegicus]" 96.00 894 97.22 97.22 1.33e-39 REF NP_001230595 "alpha-actinin-2 [Sus scrofa]" 96.00 894 98.61 98.61 2.61e-40 REF NP_001265272 "alpha-actinin-2 isoform 2 [Homo sapiens]" 96.00 894 100.00 100.00 7.52e-41 SP P35609 "RecName: Full=Alpha-actinin-2; AltName: Full=Alpha-actinin skeletal muscle isoform 2; AltName: Full=F-actin cross-linking prote" 96.00 894 100.00 100.00 6.75e-41 SP Q3ZC55 "RecName: Full=Alpha-actinin-2; AltName: Full=Alpha-actinin skeletal muscle isoform 2; AltName: Full=F-actin cross-linking prote" 96.00 894 98.61 98.61 2.41e-40 SP Q9JI91 "RecName: Full=Alpha-actinin-2; AltName: Full=Alpha-actinin skeletal muscle isoform 2; AltName: Full=F-actin cross-linking prote" 96.00 894 97.22 97.22 1.33e-39 stop_ save_ save_ZR7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'titin Z-repeat 7' _Abbreviation_common ZR7 _Molecular_mass 5659.33 _Mol_thiol_state 'not reported' _Details 'reported molecular mass is for unlabelled protein' _Residue_count 53 _Mol_residue_sequence ; GAMGKVGVGKKAEAVATVVA AVDQARVREPREPGLPEDSY AQQTTLEYGYKEH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 MET 4 GLY 5 LYS 6 VAL 7 GLY 8 VAL 9 GLY 10 LYS 11 LYS 12 ALA 13 GLU 14 ALA 15 VAL 16 ALA 17 THR 18 VAL 19 VAL 20 ALA 21 ALA 22 VAL 23 ASP 24 GLN 25 ALA 26 ARG 27 VAL 28 ARG 29 GLU 30 PRO 31 ARG 32 GLU 33 PRO 34 GLY 35 LEU 36 PRO 37 GLU 38 ASP 39 SER 40 TYR 41 ALA 42 GLN 43 GLN 44 THR 45 THR 46 LEU 47 GLU 48 TYR 49 GLY 50 TYR 51 LYS 52 GLU 53 HIS 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 EMBL CAA77028 'titin [Oryctolagus cuniculus]' 94.34 2000 100.00 100.00 2.10e-12 PDB 1H8B 'Ef-Hands 3,4 From Alpha-Actinin Z-Repeat 7 From Titin' 100.00 53 100.00 100.00 9.26e-22 BMRB 4454 'titin Z-repeat 7' 96.23 51 100.00 100.00 9.74e-21 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue $alpha-actinin human 9606 Eukaryota Metazoa Homo sapiens 'skeletal muscle' $ZR7 Rabbits 9986 Eukaryota Metazoa Oryctolagus cuniculus 'cardiac muscle' 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 $alpha-actinin 'recombinant technology' 'E. coli' Escherichia coli . . $ZR7 'recombinant technology' 'E. coli' Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $alpha-actinin . mM 0.5 1.0 [U-15N] $ZR7 . mM 0.5 1.0 . 'sodium phosphate' 20 mM . . . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $alpha-actinin . mM 0.5 1.0 '[U-13C; U-15N]' $ZR7 . mM 0.5 1.0 . 'sodium phosphate' 20 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name nmrPipe _Version . loop_ _Task processing stop_ _Details . save_ save_software_two _Saveframe_category software _Name XEASY _Version . loop_ _Task analysis stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_NMR_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ save_NMR_spectrometer_three _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label . save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label . save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label . save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label . save_ save_3D_CBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label . save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label . save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label . save_ save_3D_1H-15N_NOESY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _Sample_label . save_ save_3D_1H-15N_TOCSY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY-HSQC' _Sample_label . save_ save_3D_1H-13C_NOESY-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-HSQC' _Sample_label . save_ save_3D_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label . save_ save_3D_HNHB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 0.1 na temperature 300 0.5 K 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 . direct . . . 1.0 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_assigned_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one $sample_two stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'alpha-actininC-terminal EF-hands' _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 . 3 MET N N 119.6 0.05 1 2 . 3 MET H H 8.43 0.02 1 3 . 3 MET CA C 55.5 0.05 1 4 . 3 MET HA H 4.45 0.02 1 5 . 3 MET CB C 33.0 0.05 1 6 . 3 MET HB2 H 2.08 0.02 2 7 . 3 MET HB3 H 1.99 0.02 2 8 . 3 MET CG C 32.2 0.05 1 9 . 3 MET HG2 H 2.58 0.02 2 10 . 3 MET HG3 H 2.51 0.02 2 11 . 3 MET C C 175.9 0.05 1 12 . 4 ALA N N 124.9 0.05 1 13 . 4 ALA H H 8.29 0.02 1 14 . 4 ALA CA C 52.5 0.05 1 15 . 4 ALA HA H 3.74 0.02 1 16 . 4 ALA HB H 1.36 0.02 1 17 . 4 ALA CB C 19.3 0.05 1 18 . 4 ALA C C 177.4 0.05 1 19 . 5 ASP N N 119.6 0.05 1 20 . 5 ASP H H 8.29 0.02 1 21 . 5 ASP CA C 54.6 0.05 1 22 . 5 ASP HA H 4.61 0.02 1 23 . 5 ASP CB C 41.0 0.05 1 24 . 5 ASP HB2 H 2.73 0.02 2 25 . 5 ASP HB3 H 2.64 0.02 2 26 . 5 ASP C C 176.5 0.05 1 27 . 6 THR N N 112.9 0.05 1 28 . 6 THR H H 7.92 0.02 1 29 . 6 THR CA C 62.3 0.05 1 30 . 6 THR HA H 4.25 0.02 1 31 . 6 THR CB C 69.7 0.05 1 32 . 6 THR HB H 4.26 0.02 1 33 . 6 THR HG2 H 1.18 0.02 1 34 . 6 THR CG2 C 21.6 0.05 1 35 . 6 THR C C 174.7 0.05 1 36 . 7 ASP N N 123.1 0.05 1 37 . 7 ASP H H 8.28 0.02 1 38 . 7 ASP CA C 54.9 0.05 1 39 . 7 ASP HA H 4.68 0.02 1 40 . 7 ASP CB C 41.0 0.05 1 41 . 7 ASP HB2 H 2.66 0.02 1 42 . 7 ASP HB3 H 2.66 0.02 1 43 . 7 ASP C C 176.7 0.05 1 44 . 8 THR N N 114.2 0.05 1 45 . 8 THR H H 7.86 0.02 1 46 . 8 THR CA C 63.0 0.05 1 47 . 8 THR HA H 3.99 0.02 1 48 . 8 THR CB C 70.1 0.05 1 49 . 8 THR HB H 4.02 0.02 1 50 . 8 THR HG2 H 1.04 0.02 1 51 . 8 THR CG2 C 21.9 0.05 1 52 . 8 THR C C 175.1 0.05 1 53 . 9 ALA N N 122.8 0.05 1 54 . 9 ALA H H 8.19 0.02 1 55 . 9 ALA CA C 55.3 0.05 1 56 . 9 ALA HA H 3.77 0.02 1 57 . 9 ALA HB H 1.29 0.02 1 58 . 9 ALA CB C 18.1 0.05 1 59 . 9 ALA C C 179.3 0.05 1 60 . 10 GLU N N 116.3 0.05 1 61 . 10 GLU H H 8.11 0.02 1 62 . 10 GLU CA C 60.0 0.05 1 63 . 10 GLU HA H 3.95 0.02 1 64 . 10 GLU CB C 29.2 0.05 1 65 . 10 GLU HB2 H 2.08 0.02 2 66 . 10 GLU HB3 H 1.99 0.02 2 67 . 10 GLU CG C 36.3 0.05 1 68 . 10 GLU HG2 H 2.33 0.02 2 69 . 10 GLU HG3 H 2.29 0.02 2 70 . 10 GLU C C 179.3 0.05 1 71 . 11 GLN N N 118.8 0.05 1 72 . 11 GLN H H 7.84 0.02 1 73 . 11 GLN CA C 58.5 0.05 1 74 . 11 GLN HA H 4.17 0.02 1 75 . 11 GLN CB C 28.4 0.05 1 76 . 11 GLN HB2 H 2.19 0.02 2 77 . 11 GLN HB3 H 2.10 0.02 2 78 . 11 GLN CG C 34.3 0.05 1 79 . 11 GLN HG2 H 2.35 0.02 1 80 . 11 GLN HG3 H 2.35 0.02 1 81 . 11 GLN NE2 N 112.2 0.05 1 82 . 11 GLN HE21 H 7.42 0.02 2 83 . 11 GLN HE22 H 6.76 0.02 2 84 . 11 GLN C C 179.3 0.05 1 85 . 12 VAL N N 124.3 0.05 1 86 . 12 VAL H H 8.04 0.02 1 87 . 12 VAL CA C 67.5 0.05 1 88 . 12 VAL HA H 3.43 0.02 1 89 . 12 VAL CB C 32.2 0.05 1 90 . 12 VAL HB H 2.35 0.02 1 91 . 12 VAL HG1 H 1.19 0.02 2 92 . 12 VAL HG2 H 1.06 0.02 2 93 . 12 VAL CG1 C 22.4 0.05 1 94 . 12 VAL CG2 C 24.5 0.05 1 95 . 12 VAL C C 177.8 0.05 1 96 . 13 ILE N N 122.1 0.05 1 97 . 13 ILE H H 8.78 0.02 1 98 . 13 ILE CA C 67.7 0.05 1 99 . 13 ILE HA H 3.79 0.02 1 100 . 13 ILE CB C 38.1 0.05 1 101 . 13 ILE HB H 2.00 0.02 1 102 . 13 ILE HG2 H 1.15 0.02 1 103 . 13 ILE CG2 C 17.7 0.05 1 104 . 13 ILE CG1 C 32.7 0.05 1 105 . 13 ILE HG12 H 2.26 0.02 2 106 . 13 ILE HG13 H 1.08 0.02 2 107 . 13 ILE HD1 H 1.00 0.02 1 108 . 13 ILE CD1 C 13.4 0.05 1 109 . 13 ILE C C 177.6 0.05 1 110 . 14 ALA N N 119.8 0.05 1 111 . 14 ALA H H 8.09 0.02 1 112 . 14 ALA CA C 54.9 0.05 1 113 . 14 ALA HA H 4.01 0.02 1 114 . 14 ALA HB H 1.48 0.02 1 115 . 14 ALA CB C 18.1 0.05 1 116 . 14 ALA C C 180.7 0.05 1 117 . 15 SER N N 115.4 0.05 1 118 . 15 SER H H 7.66 0.02 1 119 . 15 SER CA C 63.0 0.05 1 120 . 15 SER HA H 4.17 0.02 1 121 . 15 SER CB C 62.6 0.05 1 122 . 15 SER HB2 H 3.92 0.02 1 123 . 15 SER HB3 H 3.92 0.02 1 124 . 15 SER C C 175.8 0.05 1 125 . 16 PHE N N 122.1 0.05 1 126 . 16 PHE H H 8.40 0.02 1 127 . 16 PHE CA C 63.2 0.05 1 128 . 16 PHE HA H 3.73 0.02 1 129 . 16 PHE CB C 40.2 0.05 1 130 . 16 PHE HB2 H 2.56 0.02 2 131 . 16 PHE HB3 H 1.72 0.02 2 132 . 16 PHE CD1 C 131.3 0.05 1 133 . 16 PHE HD1 H 7.08 0.02 1 134 . 16 PHE CE1 C 130.1 0.05 1 135 . 16 PHE HE1 H 7.18 0.02 1 136 . 16 PHE CZ C 131.3 0.05 1 137 . 16 PHE HZ H 7.31 0.02 1 138 . 16 PHE CE2 C 130.1 0.05 1 139 . 16 PHE HE2 H 7.18 0.02 1 140 . 16 PHE CD2 C 131.3 0.05 1 141 . 16 PHE HD2 H 7.08 0.02 1 142 . 16 PHE C C 177.3 0.05 1 143 . 17 ARG N N 119.0 0.05 1 144 . 17 ARG H H 8.21 0.02 1 145 . 17 ARG CA C 60.5 0.05 1 146 . 17 ARG HA H 3.56 0.02 1 147 . 17 ARG CB C 29.4 0.05 1 148 . 17 ARG HB2 H 1.99 0.02 2 149 . 17 ARG HB3 H 1.89 0.02 2 150 . 17 ARG CG C 28.6 0.05 1 151 . 17 ARG HG2 H 1.73 0.02 2 152 . 17 ARG HG3 H 1.50 0.02 2 153 . 17 ARG CD C 44.1 0.05 1 154 . 17 ARG HD2 H 3.18 0.02 1 155 . 17 ARG HD3 H 3.18 0.02 1 156 . 17 ARG C C 178.7 0.05 1 157 . 18 ILE N N 119.1 0.05 1 158 . 18 ILE H H 7.25 0.02 1 159 . 18 ILE CA C 64.8 0.05 1 160 . 18 ILE HA H 3.78 0.02 1 161 . 18 ILE CB C 37.7 0.05 1 162 . 18 ILE HB H 1.99 0.02 1 163 . 18 ILE HG2 H 0.76 0.02 1 164 . 18 ILE CG2 C 17.0 0.05 1 165 . 18 ILE CG1 C 29.4 0.05 1 166 . 18 ILE HG12 H 1.76 0.02 2 167 . 18 ILE HG13 H 1.13 0.02 2 168 . 18 ILE HD1 H 0.82 0.02 1 169 . 18 ILE CD1 C 13.9 0.05 1 170 . 18 ILE C C 180.7 0.05 1 171 . 19 LEU N N 121.5 0.05 1 172 . 19 LEU H H 7.63 0.02 1 173 . 19 LEU CA C 57.6 0.05 1 174 . 19 LEU HA H 3.91 0.02 1 175 . 19 LEU CB C 40.1 0.05 1 176 . 19 LEU HB2 H 1.91 0.02 2 177 . 19 LEU HB3 H 1.18 0.02 2 178 . 19 LEU CG C 26.0 0.05 1 179 . 19 LEU HG H 1.89 0.02 1 180 . 19 LEU HD1 H 0.72 0.02 2 181 . 19 LEU HD2 H 0.58 0.02 2 182 . 19 LEU CD1 C 22.4 0.05 1 183 . 19 LEU CD2 C 25.5 0.05 1 184 . 19 LEU C C 176.7 0.05 1 185 . 20 ALA N N 119.8 0.05 1 186 . 20 ALA H H 8.11 0.02 1 187 . 20 ALA CA C 51.2 0.05 1 188 . 20 ALA HA H 4.32 0.02 1 189 . 20 ALA HB H 1.44 0.02 1 190 . 20 ALA CB C 19.1 0.05 1 191 . 20 ALA C C 178.6 0.05 1 192 . 21 SER N N 116.6 0.05 1 193 . 21 SER H H 8.08 0.02 1 194 . 21 SER CA C 59.4 0.05 1 195 . 21 SER HA H 4.04 0.02 1 196 . 21 SER CB C 61.2 0.05 1 197 . 21 SER HB2 H 3.98 0.02 1 198 . 21 SER HB3 H 3.98 0.02 1 199 . 21 SER C C 174.2 0.05 1 200 . 22 ASP N N 111.4 0.05 1 201 . 22 ASP H H 8.67 0.02 1 202 . 22 ASP CA C 56.0 0.05 1 203 . 22 ASP HA H 4.08 0.02 1 204 . 22 ASP CB C 40.1 0.05 1 205 . 22 ASP HB2 H 2.94 0.02 2 206 . 22 ASP HB3 H 2.70 0.02 2 207 . 22 ASP C C 175.6 0.05 1 208 . 23 LYS N N 118.7 0.05 1 209 . 23 LYS H H 7.11 0.02 1 210 . 23 LYS CA C 55.8 0.05 1 211 . 23 LYS HA H 4.39 0.02 1 212 . 23 LYS CB C 31.9 0.05 1 213 . 23 LYS HB2 H 2.17 0.02 2 214 . 23 LYS HB3 H 0.63 0.02 2 215 . 24 PRO CA C 63.3 0.05 1 216 . 24 PRO HA H 4.39 0.02 1 217 . 24 PRO CB C 31.5 0.05 1 218 . 24 PRO C C 171.7 0.05 1 219 . 25 TYR N N 114.0 0.05 1 220 . 25 TYR H H 6.43 0.02 1 221 . 25 TYR CA C 54.6 0.05 1 222 . 25 TYR HA H 4.58 0.02 1 223 . 25 TYR CB C 40.4 0.05 1 224 . 25 TYR HB2 H 2.85 0.02 2 225 . 25 TYR HB3 H 1.53 0.02 2 226 . 25 TYR HH H 9.46 0.02 1 227 . 25 TYR C C 171.1 0.05 1 228 . 26 ILE N N 116.8 0.05 1 229 . 26 ILE H H 9.03 0.02 1 230 . 26 ILE CA C 59.1 0.05 1 231 . 26 ILE HA H 5.06 0.02 1 232 . 26 ILE CB C 44.0 0.05 1 233 . 26 ILE HB H 1.58 0.02 1 234 . 26 ILE HG2 H 0.80 0.02 1 235 . 26 ILE CG2 C 17.0 0.05 1 236 . 26 ILE CG1 C 30.6 0.05 1 237 . 26 ILE HG12 H 2.08 0.02 2 238 . 26 ILE HG13 H 1.58 0.02 2 239 . 26 ILE HD1 H 0.75 0.02 1 240 . 26 ILE CD1 C 14.1 0.05 1 241 . 26 ILE C C 172.4 0.05 1 242 . 27 LEU N N 124.7 0.05 1 243 . 27 LEU H H 8.84 0.02 1 244 . 27 LEU CA C 53.2 0.05 1 245 . 27 LEU HA H 5.10 0.02 1 246 . 27 LEU CB C 44.1 0.05 1 247 . 27 LEU HB2 H 1.94 0.02 2 248 . 27 LEU HB3 H 1.69 0.02 2 249 . 27 LEU CG C 27.5 0.05 1 250 . 27 LEU HG H 1.68 0.02 1 251 . 27 LEU HD1 H 1.02 0.02 2 252 . 27 LEU HD2 H 0.89 0.02 2 253 . 27 LEU CD1 C 25.5 0.05 1 254 . 27 LEU CD2 C 22.4 0.05 1 255 . 27 LEU C C 179.3 0.05 1 256 . 28 ALA N N 126.7 0.05 1 257 . 28 ALA H H 9.74 0.02 1 258 . 28 ALA CA C 56.3 0.05 1 259 . 28 ALA HA H 3.88 0.02 1 260 . 28 ALA HB H 1.46 0.02 1 261 . 28 ALA CB C 17.8 0.05 1 262 . 28 ALA C C 179.6 0.05 1 263 . 29 GLU N N 114.2 0.05 1 264 . 29 GLU H H 9.22 0.02 1 265 . 29 GLU CA C 59.4 0.05 1 266 . 29 GLU HA H 4.00 0.02 1 267 . 29 GLU CB C 29.2 0.05 1 268 . 29 GLU HB2 H 2.07 0.02 2 269 . 29 GLU HB3 H 1.99 0.02 2 270 . 29 GLU CG C 36.3 0.05 1 271 . 29 GLU HG2 H 2.32 0.02 2 272 . 29 GLU HG3 H 2.26 0.02 2 273 . 29 GLU C C 179.1 0.05 1 274 . 30 GLU N N 118.5 0.05 1 275 . 30 GLU H H 7.07 0.02 1 276 . 30 GLU CA C 59.0 0.05 1 277 . 30 GLU HA H 4.01 0.02 1 278 . 30 GLU CB C 29.3 0.05 1 279 . 30 GLU HB2 H 2.65 0.02 2 280 . 30 GLU HB3 H 1.90 0.02 2 281 . 30 GLU CG C 38.1 0.05 1 282 . 30 GLU HG2 H 2.29 0.02 1 283 . 30 GLU HG3 H 2.29 0.02 1 284 . 30 GLU C C 178.4 0.05 1 285 . 31 LEU N N 118.9 0.05 1 286 . 31 LEU H H 7.51 0.02 1 287 . 31 LEU CA C 58.7 0.05 1 288 . 31 LEU HA H 3.87 0.02 1 289 . 31 LEU CB C 42.3 0.05 1 290 . 31 LEU HB2 H 2.21 0.02 2 291 . 31 LEU HB3 H 1.15 0.02 2 292 . 31 LEU CG C 26.8 0.05 1 293 . 31 LEU HG H 1.65 0.02 1 294 . 31 LEU HD1 H 0.95 0.02 2 295 . 31 LEU HD2 H 0.75 0.02 2 296 . 31 LEU CD1 C 25.5 0.05 1 297 . 31 LEU CD2 C 27.8 0.05 1 298 . 31 LEU C C 178.0 0.05 1 299 . 32 ARG N N 113.7 0.05 1 300 . 32 ARG H H 8.14 0.02 1 301 . 32 ARG CA C 58.5 0.05 1 302 . 32 ARG HA H 3.89 0.02 1 303 . 32 ARG CB C 30.4 0.05 1 304 . 32 ARG HB2 H 1.73 0.02 1 305 . 32 ARG HB3 H 1.73 0.02 1 306 . 32 ARG CG C 28.8 0.05 1 307 . 32 ARG HG2 H 1.76 0.02 2 308 . 32 ARG HG3 H 1.44 0.02 2 309 . 32 ARG CD C 43.3 0.05 1 310 . 32 ARG HD2 H 3.16 0.02 2 311 . 32 ARG HD3 H 3.11 0.02 2 312 . 32 ARG C C 178.0 0.05 1 313 . 33 ARG N N 116.8 0.05 1 314 . 33 ARG H H 7.48 0.02 1 315 . 33 ARG CA C 58.5 0.05 1 316 . 33 ARG HA H 4.16 0.02 1 317 . 33 ARG CB C 31.3 0.05 1 318 . 33 ARG HB2 H 1.95 0.02 1 319 . 33 ARG HB3 H 1.95 0.02 1 320 . 33 ARG CG C 27.5 0.05 1 321 . 33 ARG HG2 H 1.71 0.02 2 322 . 33 ARG HG3 H 1.53 0.02 2 323 . 33 ARG CD C 43.8 0.05 1 324 . 33 ARG HD2 H 3.23 0.02 1 325 . 33 ARG HD3 H 3.23 0.02 1 326 . 33 ARG C C 178.2 0.05 1 327 . 34 GLU N N 112.8 0.05 1 328 . 34 GLU H H 7.57 0.02 1 329 . 34 GLU CA C 56.1 0.05 1 330 . 34 GLU HA H 4.70 0.02 1 331 . 34 GLU CB C 31.4 0.05 1 332 . 34 GLU HB2 H 2.18 0.02 2 333 . 34 GLU HB3 H 1.55 0.02 2 334 . 34 GLU CG C 34.3 0.05 1 335 . 34 GLU HG2 H 2.71 0.02 2 336 . 34 GLU HG3 H 2.27 0.02 2 337 . 34 GLU C C 176.8 0.05 1 338 . 35 LEU N N 116.9 0.05 1 339 . 35 LEU H H 7.81 0.02 1 340 . 35 LEU CA C 51.8 0.05 1 341 . 35 LEU HA H 4.91 0.02 1 342 . 35 LEU CB C 42.8 0.05 1 343 . 35 LEU HB2 H 1.89 0.02 2 344 . 35 LEU HB3 H 1.29 0.02 2 345 . 35 LEU CG C 27.5 0.05 1 346 . 35 LEU HG H 1.69 0.02 1 347 . 35 LEU HD1 H 0.81 0.02 2 348 . 35 LEU HD2 H 0.79 0.02 2 349 . 35 LEU CD1 C 27.3 0.05 1 350 . 35 LEU CD2 C 24.2 0.05 1 351 . 37 PRO CA C 66.3 0.05 1 352 . 37 PRO HA H 4.23 0.02 1 353 . 37 PRO CB C 32.2 0.05 1 354 . 37 PRO C C 178.9 0.05 1 355 . 38 ASP N N 117.3 0.05 1 356 . 38 ASP H H 8.86 0.02 1 357 . 38 ASP CA C 57.9 0.05 1 358 . 38 ASP HA H 4.34 0.02 1 359 . 38 ASP CB C 39.9 0.05 1 360 . 38 ASP HB2 H 2.50 0.02 2 361 . 38 ASP HB3 H 2.44 0.02 2 362 . 38 ASP C C 179.1 0.05 1 363 . 39 GLN N N 119.5 0.05 1 364 . 39 GLN H H 8.16 0.02 1 365 . 39 GLN CA C 61.2 0.05 1 366 . 39 GLN HA H 3.98 0.02 1 367 . 39 GLN CB C 26.5 0.05 1 368 . 39 GLN HB2 H 2.26 0.02 2 369 . 39 GLN HB3 H 1.67 0.02 2 370 . 39 GLN CG C 35.5 0.05 1 371 . 39 GLN HG2 H 2.57 0.02 1 372 . 39 GLN HG3 H 2.57 0.02 1 373 . 39 GLN NE2 N 114.3 0.05 1 374 . 39 GLN HE21 H 9.13 0.02 2 375 . 39 GLN HE22 H 6.71 0.02 2 376 . 39 GLN C C 178.1 0.05 1 377 . 40 ALA N N 122.8 0.05 1 378 . 40 ALA H H 8.89 0.02 1 379 . 40 ALA CA C 56.6 0.05 1 380 . 40 ALA HA H 3.77 0.02 1 381 . 40 ALA HB H 1.29 0.02 1 382 . 40 ALA CB C 18.4 0.05 1 383 . 40 ALA C C 179.1 0.05 1 384 . 41 GLN N N 115.2 0.05 1 385 . 41 GLN H H 8.33 0.02 1 386 . 41 GLN CA C 58.7 0.05 1 387 . 41 GLN HA H 3.92 0.02 1 388 . 41 GLN CB C 28.0 0.05 1 389 . 41 GLN HB2 H 2.21 0.02 2 390 . 41 GLN HB3 H 2.11 0.02 2 391 . 41 GLN CG C 33.7 0.05 1 392 . 41 GLN HG2 H 2.47 0.02 1 393 . 41 GLN HG3 H 2.47 0.02 1 394 . 41 GLN NE2 N 111.3 0.05 1 395 . 41 GLN HE21 H 7.38 0.02 2 396 . 41 GLN HE22 H 6.86 0.02 2 397 . 41 GLN C C 177.8 0.05 1 398 . 42 TYR N N 119.7 0.05 1 399 . 42 TYR H H 7.56 0.02 1 400 . 42 TYR CA C 62.1 0.05 1 401 . 42 TYR HA H 4.01 0.02 1 402 . 42 TYR CB C 38.7 0.05 1 403 . 42 TYR HB2 H 3.12 0.02 2 404 . 42 TYR HB3 H 3.02 0.02 2 405 . 42 TYR CD1 C 133.4 0.05 1 406 . 42 TYR HD1 H 7.17 0.02 1 407 . 42 TYR CE1 C 117.6 0.05 1 408 . 42 TYR HE1 H 6.82 0.02 1 409 . 42 TYR CE2 C 117.6 0.05 1 410 . 42 TYR HE2 H 6.82 0.02 1 411 . 42 TYR CD2 C 133.4 0.05 1 412 . 42 TYR HD2 H 7.17 0.02 1 413 . 42 TYR C C 177.1 0.05 1 414 . 43 CYS N N 114.5 0.05 1 415 . 43 CYS H H 7.70 0.02 1 416 . 43 CYS CA C 64.0 0.05 1 417 . 43 CYS HA H 3.55 0.02 1 418 . 43 CYS CB C 27.9 0.05 1 419 . 43 CYS HB2 H 3.15 0.02 2 420 . 43 CYS HB3 H 2.35 0.02 2 421 . 43 CYS C C 175.8 0.05 1 422 . 44 ILE N N 119.6 0.05 1 423 . 44 ILE H H 8.29 0.02 1 424 . 44 ILE CA C 65.6 0.05 1 425 . 44 ILE HA H 3.25 0.02 1 426 . 44 ILE CB C 38.4 0.05 1 427 . 44 ILE HB H 1.65 0.02 1 428 . 44 ILE HG2 H 0.81 0.02 1 429 . 44 ILE CG2 C 17.2 0.05 1 430 . 44 ILE CG1 C 31.7 0.05 1 431 . 44 ILE HG12 H 1.79 0.02 2 432 . 44 ILE HG13 H 0.65 0.02 2 433 . 44 ILE HD1 H 0.78 0.02 1 434 . 44 ILE CD1 C 14.1 0.05 1 435 . 44 ILE C C 177.0 0.05 1 436 . 45 LYS N N 115.8 0.05 1 437 . 45 LYS H H 7.57 0.02 1 438 . 45 LYS CA C 58.0 0.05 1 439 . 45 LYS HA H 4.05 0.02 1 440 . 45 LYS CB C 32.9 0.05 1 441 . 45 LYS HB2 H 1.78 0.02 2 442 . 45 LYS HB3 H 1.73 0.02 2 443 . 45 LYS CG C 25.2 0.05 1 444 . 45 LYS HG2 H 1.44 0.02 2 445 . 45 LYS HG3 H 1.37 0.02 2 446 . 45 LYS CD C 29.1 0.05 1 447 . 45 LYS HD2 H 1.61 0.02 1 448 . 45 LYS HD3 H 1.61 0.02 1 449 . 45 LYS CE C 42.0 0.05 1 450 . 45 LYS HE2 H 2.89 0.02 1 451 . 45 LYS HE3 H 2.89 0.02 1 452 . 45 LYS C C 178.1 0.05 1 453 . 46 ARG N N 114.6 0.05 1 454 . 46 ARG H H 7.19 0.02 1 455 . 46 ARG CA C 55.8 0.05 1 456 . 46 ARG HA H 4.32 0.02 1 457 . 46 ARG CB C 32.3 0.05 1 458 . 46 ARG HB2 H 1.88 0.02 2 459 . 46 ARG HB3 H 1.37 0.02 2 460 . 46 ARG CG C 27.0 0.05 1 461 . 46 ARG HG2 H 1.22 0.02 2 462 . 46 ARG HG3 H 1.08 0.02 2 463 . 46 ARG CD C 42.2 0.05 1 464 . 46 ARG HD2 H 2.88 0.02 2 465 . 46 ARG HD3 H 2.62 0.02 2 466 . 46 ARG C C 177.0 0.05 1 467 . 47 MET N N 122.1 0.05 1 468 . 47 MET H H 8.00 0.02 1 469 . 47 MET CA C 56.0 0.05 1 470 . 47 MET HA H 4.21 0.02 1 471 . 47 MET CB C 34.3 0.05 1 472 . 47 MET HB2 H 2.13 0.02 2 473 . 47 MET HB3 H 1.69 0.02 2 474 . 47 MET CG C 32.7 0.05 1 475 . 47 MET HG2 H 1.71 0.02 2 476 . 47 MET HG3 H 1.56 0.02 2 477 . 48 PRO CD C 50.2 0.05 1 478 . 48 PRO CA C 61.5 0.05 1 479 . 48 PRO HA H 4.59 0.02 1 480 . 48 PRO CB C 32.2 0.05 1 481 . 48 PRO HB2 H 2.35 0.02 2 482 . 48 PRO HB3 H 2.00 0.02 2 483 . 48 PRO CG C 27.5 0.05 1 484 . 48 PRO HG2 H 2.13 0.02 2 485 . 48 PRO HG3 H 2.02 0.02 2 486 . 48 PRO HD2 H 4.10 0.02 2 487 . 48 PRO HD3 H 3.80 0.02 2 488 . 48 PRO C C 175.2 0.05 1 489 . 49 ALA N N 122.0 0.05 1 490 . 49 ALA H H 8.47 0.02 1 491 . 49 ALA CA C 52.6 0.05 1 492 . 49 ALA HA H 4.38 0.02 1 493 . 49 ALA HB H 1.33 0.02 1 494 . 49 ALA CB C 18.8 0.05 1 495 . 49 ALA C C 178.0 0.05 1 496 . 50 TYR N N 122.3 0.05 1 497 . 50 TYR H H 8.30 0.02 1 498 . 50 TYR CA C 57.4 0.05 1 499 . 50 TYR HA H 4.62 0.02 1 500 . 50 TYR CB C 41.0 0.05 1 501 . 50 TYR HB2 H 2.73 0.02 2 502 . 50 TYR HB3 H 2.64 0.02 2 503 . 50 TYR CD1 C 133.1 0.05 1 504 . 50 TYR HD1 H 7.10 0.02 1 505 . 50 TYR CE1 C 118.1 0.05 1 506 . 50 TYR HE1 H 6.78 0.02 1 507 . 50 TYR CE2 C 118.1 0.05 1 508 . 50 TYR HE2 H 6.78 0.02 1 509 . 50 TYR CD2 C 133.1 0.05 1 510 . 50 TYR HD2 H 7.10 0.02 1 511 . 51 SER CA C 56.6 0.05 1 512 . 51 SER HA H 4.45 0.02 1 513 . 51 SER CB C 64.1 0.05 1 514 . 51 SER HB2 H 3.77 0.02 2 515 . 51 SER HB3 H 3.58 0.02 2 516 . 51 SER C C 173.4 0.05 1 517 . 52 GLY N N 106.9 0.05 1 518 . 52 GLY H H 5.15 0.02 1 519 . 52 GLY CA C 44.7 0.05 1 520 . 52 GLY HA2 H 4.03 0.02 2 521 . 52 GLY HA3 H 3.50 0.02 2 522 . 54 GLY CA C 45.7 0.05 1 523 . 54 GLY HA2 H 4.21 0.02 2 524 . 54 GLY HA3 H 3.86 0.02 2 525 . 54 GLY C C 174.0 0.05 1 526 . 55 SER N N 111.7 0.05 1 527 . 55 SER H H 7.59 0.02 1 528 . 55 SER CA C 59.8 0.05 1 529 . 55 SER HA H 3.52 0.02 1 530 . 55 SER CB C 62.8 0.05 1 531 . 55 SER HB2 H 3.83 0.02 2 532 . 55 SER HB3 H 3.73 0.02 2 533 . 55 SER C C 173.3 0.05 1 534 . 56 VAL N N 114.3 0.05 1 535 . 56 VAL H H 6.25 0.02 1 536 . 56 VAL CA C 57.8 0.05 1 537 . 56 VAL HA H 4.73 0.02 1 538 . 56 VAL CB C 33.2 0.05 1 539 . 56 VAL HB H 2.20 0.02 1 540 . 56 VAL HG1 H 0.95 0.02 2 541 . 56 VAL HG2 H 0.52 0.02 2 542 . 56 VAL CG1 C 21.9 0.05 1 543 . 56 VAL CG2 C 18.0 0.05 1 544 . 57 PRO CD C 50.5 0.05 1 545 . 57 PRO CA C 64.3 0.05 1 546 . 57 PRO HA H 4.28 0.02 1 547 . 57 PRO CB C 31.9 0.05 1 548 . 57 PRO HB2 H 2.28 0.02 2 549 . 57 PRO HB3 H 1.90 0.02 2 550 . 57 PRO HG2 H 2.11 0.02 2 551 . 57 PRO HG3 H 1.82 0.02 2 552 . 57 PRO HD2 H 3.75 0.02 2 553 . 57 PRO HD3 H 3.57 0.02 2 554 . 57 PRO C C 177.5 0.05 1 555 . 58 GLY N N 112.2 0.05 1 556 . 58 GLY H H 8.57 0.02 1 557 . 58 GLY CA C 44.8 0.05 1 558 . 58 GLY HA2 H 4.21 0.02 2 559 . 58 GLY HA3 H 3.66 0.02 2 560 . 58 GLY C C 174.3 0.05 1 561 . 59 ALA N N 121.7 0.05 1 562 . 59 ALA H H 7.78 0.02 1 563 . 59 ALA CA C 53.6 0.05 1 564 . 59 ALA HA H 3.91 0.02 1 565 . 59 ALA HB H 1.01 0.02 1 566 . 59 ALA CB C 20.2 0.05 1 567 . 59 ALA C C 177.5 0.05 1 568 . 60 LEU N N 126.3 0.05 1 569 . 60 LEU H H 9.34 0.02 1 570 . 60 LEU CA C 54.5 0.05 1 571 . 60 LEU HA H 4.87 0.02 1 572 . 60 LEU CB C 43.8 0.05 1 573 . 60 LEU HB2 H 1.99 0.02 2 574 . 60 LEU HB3 H 1.05 0.02 2 575 . 60 LEU CG C 26.0 0.05 1 576 . 60 LEU HG H 2.07 0.02 1 577 . 60 LEU HD1 H 0.70 0.02 2 578 . 60 LEU HD2 H 0.63 0.02 2 579 . 60 LEU CD1 C 26.0 0.05 1 580 . 60 LEU CD2 C 22.4 0.05 1 581 . 60 LEU C C 176.3 0.05 1 582 . 61 ASP N N 121.7 0.05 1 583 . 61 ASP H H 9.06 0.02 1 584 . 61 ASP CA C 52.1 0.05 1 585 . 61 ASP HA H 4.74 0.02 1 586 . 61 ASP CB C 41.2 0.05 1 587 . 61 ASP HB2 H 3.20 0.02 2 588 . 61 ASP HB3 H 2.11 0.02 2 589 . 61 ASP C C 175.0 0.05 1 590 . 62 TYR N N 122.8 0.05 1 591 . 62 TYR H H 7.10 0.02 1 592 . 62 TYR CA C 58.4 0.05 1 593 . 62 TYR HA H 4.09 0.02 1 594 . 62 TYR CB C 36.9 0.05 1 595 . 62 TYR HB2 H 2.21 0.02 2 596 . 62 TYR HB3 H 2.00 0.02 2 597 . 62 TYR CD1 C 133.0 0.05 1 598 . 62 TYR HD1 H 6.66 0.02 1 599 . 62 TYR CE1 C 118.5 0.05 1 600 . 62 TYR HE1 H 6.62 0.02 1 601 . 62 TYR CE2 C 118.5 0.05 1 602 . 62 TYR HE2 H 6.62 0.02 1 603 . 62 TYR CD2 C 133.0 0.05 1 604 . 62 TYR HD2 H 6.66 0.02 1 605 . 62 TYR C C 178.0 0.05 1 606 . 63 ALA N N 133.5 0.05 1 607 . 63 ALA H H 8.46 0.02 1 608 . 63 ALA CA C 55.9 0.05 1 609 . 63 ALA HA H 4.22 0.02 1 610 . 63 ALA HB H 1.44 0.02 1 611 . 63 ALA CB C 17.3 0.05 1 612 . 63 ALA C C 179.2 0.05 1 613 . 64 ALA N N 122.8 0.05 1 614 . 64 ALA H H 7.83 0.02 1 615 . 64 ALA CA C 54.5 0.05 1 616 . 64 ALA HA H 4.09 0.02 1 617 . 64 ALA HB H 1.35 0.02 1 618 . 64 ALA CB C 18.7 0.05 1 619 . 64 ALA C C 181.1 0.05 1 620 . 65 PHE N N 116.8 0.05 1 621 . 65 PHE H H 7.38 0.02 1 622 . 65 PHE CA C 59.8 0.05 1 623 . 65 PHE HA H 4.41 0.02 1 624 . 65 PHE CB C 41.5 0.05 1 625 . 65 PHE HB2 H 3.21 0.02 2 626 . 65 PHE HB3 H 3.00 0.02 2 627 . 65 PHE CD1 C 132.5 0.05 1 628 . 65 PHE HD1 H 7.13 0.02 1 629 . 65 PHE CE1 C 129.9 0.05 1 630 . 65 PHE HE1 H 7.42 0.02 1 631 . 65 PHE CZ C 130.9 0.05 1 632 . 65 PHE HZ H 7.31 0.02 1 633 . 65 PHE CE2 C 129.9 0.05 1 634 . 65 PHE HE2 H 7.42 0.02 1 635 . 65 PHE CD2 C 132.5 0.05 1 636 . 65 PHE HD2 H 7.13 0.02 1 637 . 65 PHE C C 176.1 0.05 1 638 . 66 SER N N 115.4 0.05 1 639 . 66 SER H H 8.13 0.02 1 640 . 66 SER CA C 63.2 0.05 1 641 . 66 SER HA H 4.01 0.02 1 642 . 66 SER CB C 64.2 0.05 1 643 . 66 SER HB2 H 3.82 0.02 1 644 . 66 SER HB3 H 3.82 0.02 1 645 . 66 SER C C 175.7 0.05 1 646 . 67 SER N N 115.2 0.05 1 647 . 67 SER H H 8.04 0.02 1 648 . 67 SER CA C 61.9 0.05 1 649 . 67 SER HA H 4.16 0.02 1 650 . 67 SER CB C 62.7 0.05 1 651 . 67 SER HB2 H 3.91 0.02 1 652 . 67 SER HB3 H 3.91 0.02 1 653 . 67 SER C C 176.4 0.05 1 654 . 68 ALA N N 123.0 0.05 1 655 . 68 ALA H H 7.46 0.02 1 656 . 68 ALA CA C 53.9 0.05 1 657 . 68 ALA HA H 4.26 0.02 1 658 . 68 ALA HB H 1.44 0.02 1 659 . 68 ALA CB C 18.0 0.05 1 660 . 68 ALA C C 179.6 0.05 1 661 . 69 LEU N N 118.7 0.05 1 662 . 69 LEU H H 7.43 0.02 1 663 . 69 LEU CA C 57.0 0.05 1 664 . 69 LEU HA H 3.81 0.02 1 665 . 69 LEU CB C 41.8 0.05 1 666 . 69 LEU HB2 H 1.57 0.02 2 667 . 69 LEU HB3 H 0.97 0.02 2 668 . 69 LEU CG C 25.7 0.05 1 669 . 69 LEU HG H 1.33 0.02 1 670 . 69 LEU HD1 H 0.65 0.02 2 671 . 69 LEU HD2 H 0.50 0.02 2 672 . 69 LEU CD1 C 25.2 0.05 1 673 . 69 LEU CD2 C 22.9 0.05 1 674 . 69 LEU C C 177.7 0.05 1 675 . 70 TYR N N 115.4 0.05 1 676 . 70 TYR H H 7.26 0.02 1 677 . 70 TYR CA C 58.5 0.05 1 678 . 70 TYR HA H 4.51 0.02 1 679 . 70 TYR CB C 39.3 0.05 1 680 . 70 TYR HB2 H 3.34 0.02 2 681 . 70 TYR HB3 H 2.65 0.02 2 682 . 70 TYR CD1 C 133.2 0.05 1 683 . 70 TYR HD1 H 7.22 0.02 1 684 . 70 TYR CE1 C 118.0 0.05 1 685 . 70 TYR HE1 H 6.65 0.02 1 686 . 70 TYR CE2 C 118.0 0.05 1 687 . 70 TYR HE2 H 6.65 0.02 1 688 . 70 TYR CD2 C 133.2 0.05 1 689 . 70 TYR HD2 H 7.24 0.02 1 690 . 70 TYR C C 176.0 0.05 1 691 . 71 GLY N N 108.6 0.05 1 692 . 71 GLY H H 7.78 0.02 1 693 . 71 GLY CA C 45.6 0.05 1 694 . 71 GLY HA2 H 4.08 0.02 2 695 . 71 GLY HA3 H 3.96 0.02 2 696 . 71 GLY C C 174.0 0.05 1 697 . 72 GLU N N 120.2 0.05 1 698 . 72 GLU H H 8.25 0.02 1 699 . 72 GLU CA C 56.4 0.05 1 700 . 72 GLU HA H 4.37 0.02 1 701 . 72 GLU CB C 30.4 0.05 1 702 . 72 GLU HB2 H 2.08 0.02 2 703 . 72 GLU HB3 H 1.91 0.02 2 704 . 72 GLU CG C 36.3 0.05 1 705 . 72 GLU HG2 H 2.29 0.02 2 706 . 72 GLU HG3 H 2.25 0.02 2 707 . 72 GLU C C 176.5 0.05 1 708 . 73 SER N N 116.4 0.05 1 709 . 73 SER H H 8.27 0.02 1 710 . 73 SER CA C 58.3 0.05 1 711 . 73 SER HA H 4.47 0.02 1 712 . 73 SER CB C 64.3 0.05 1 713 . 73 SER HB2 H 3.84 0.02 1 714 . 73 SER HB3 H 3.84 0.02 1 715 . 73 SER C C 174.0 0.05 1 716 . 74 ASP N N 123.0 0.05 1 717 . 74 ASP H H 8.41 0.02 1 718 . 74 ASP CA C 54.4 0.05 1 719 . 74 ASP HA H 4.65 0.02 1 720 . 74 ASP CB C 41.0 0.05 1 721 . 74 ASP HB2 H 2.72 0.02 2 722 . 74 ASP HB3 H 2.58 0.02 2 723 . 74 ASP C C 175.1 0.05 1 724 . 75 LEU N N 127.4 0.05 1 725 . 75 LEU H H 7.72 0.02 1 726 . 75 LEU CA C 56.8 0.05 1 727 . 75 LEU HA H 4.15 0.02 1 728 . 75 LEU CB C 43.5 0.05 1 729 . 75 LEU HB2 H 1.55 0.02 1 730 . 75 LEU HB3 H 1.55 0.02 1 731 . 75 LEU CG C 27.5 0.05 1 732 . 75 LEU HG H 1.48 0.02 1 733 . 75 LEU HD1 H 0.89 0.02 2 734 . 75 LEU HD2 H 0.84 0.02 2 735 . 75 LEU CD1 C 25.2 0.05 1 736 . 75 LEU CD2 C 23.7 0.05 1 stop_ save_