data_18302 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the calcium-bound CaM N-terminal domain in a complex. ; _BMRB_accession_number 18302 _BMRB_flat_file_name bmr18302.str _Entry_type original _Submission_date 2012-02-29 _Accession_date 2012-02-29 _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 Liu Zhihong . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 447 "13C chemical shifts" 364 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-14 update BMRB 'update entry citation' 2012-06-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for the regulation of L-type voltage-gated calcium channels: interactions between the N-terminal cytoplasmic domain and Ca(2+)-calmodulin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22518098 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Zhihong . . 2 Vogel Hans J. . stop_ _Journal_abbreviation 'Front. Mol. Neurosci.' _Journal_name_full 'Frontiers in molecular neuroscience' _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 38 _Page_last 38 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'calcium-bound CaM N-terminal domain in a complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CaM N-terminal domain' $entity 'NSCaTE peptide' $entity_2 'Calcium ion, 1' $entity_CA 'Calcium ion, 2' $entity_CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'CaM N-terminal domain' _Molecular_mass 8583.593 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 GLN 4 LEU 5 THR 6 GLU 7 GLU 8 GLN 9 ILE 10 ALA 11 GLU 12 PHE 13 LYS 14 GLU 15 ALA 16 PHE 17 SER 18 LEU 19 PHE 20 ASP 21 LYS 22 ASP 23 GLY 24 ASP 25 GLY 26 THR 27 ILE 28 THR 29 THR 30 LYS 31 GLU 32 LEU 33 GLY 34 THR 35 VAL 36 MET 37 ARG 38 SER 39 LEU 40 GLY 41 GLN 42 ASN 43 PRO 44 THR 45 GLU 46 ALA 47 GLU 48 LEU 49 GLN 50 ASP 51 MET 52 ILE 53 ASN 54 GLU 55 VAL 56 ASP 57 ALA 58 ASP 59 GLY 60 ASN 61 GLY 62 THR 63 ILE 64 ASP 65 PHE 66 PRO 67 GLU 68 PHE 69 LEU 70 THR 71 MET 72 MET 73 ALA 74 ARG 75 LYS 76 MET 77 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 18082 "Calmodulin N-Lobe" 100.00 80 100.00 100.00 2.08e-46 BMRB 4174 "N-terminal domain of calmodulin" 100.00 81 100.00 100.00 2.05e-46 PDB 1AK8 "Nmr Solution Structure Of Cerium-Loaded Calmodulin Amino- Terminal Domain (Ce2-Tr1c), 23 Structures" 97.40 76 100.00 100.00 6.28e-45 PDB 1F70 "Refined Solution Structure Of Calmodulin N-Terminal Domain" 98.70 76 100.00 100.00 9.34e-46 PDB 1J7O "Solution Structure Of Calcium-calmodulin N-terminal Domain" 97.40 76 100.00 100.00 5.39e-45 PDB 1SW8 "Solution Structure Of The N-Terminal Domain Of Human N60d Calmodulin Refined With Paramagnetism Based Strategy" 100.00 79 98.70 100.00 1.33e-45 PDB 2KUG "Halothane Binds To Druggable Sites In Calcium-calmodulin: Solution Structure Of Halothane-cam N-terminal Domain" 98.70 76 100.00 100.00 9.34e-46 PDB 2LLO "Solution Nmr-derived Structure Of Calmodulin N-lobe Bound With Er Alpha Peptide" 100.00 80 100.00 100.00 2.08e-46 PDB 2LQC "Nmr Solution Structure Of A Ca2+-Calmodulin With A Binding Motif (Nscate) Peptide From The N-Terminal Cytoplasmic Domain Of The" 100.00 77 100.00 100.00 1.58e-46 PDB 2PQ3 "N-Terminal Calmodulin Zn-Trapped Intermediate" 98.70 76 100.00 100.00 9.34e-46 PDB 3B32 "Crystal Structure Of Calcium-Saturated Calmodulin N-Terminal Domain Fragment, Residues 1-75" 97.40 75 100.00 100.00 6.11e-45 PDB 3IFK "Crystal Structure Of Calcium-Saturated Calmodulin N-Terminal Domain Fragment, Residues 1-90" 100.00 90 100.00 100.00 2.00e-46 PDB 3UCT "Structure Of Mn2+-Bound N-Terminal Domain Of Calmodulin In The Presence Of Zn2+" 100.00 79 100.00 100.00 1.90e-46 PDB 3UCW "Structure Of Mg2+ Bound N-Terminal Domain Of Calmodulin" 100.00 79 100.00 100.00 1.90e-46 PDB 3UCY "Structure Of Mg2+ Bound N-Terminal Domain Of Calmodulin In The Presence Of Zn2+" 100.00 79 100.00 100.00 1.90e-46 PDB 4Q57 "Crystal Structure Of The Plectin 1a Actin-binding Domain/n-terminal Domain Of Calmodulin Complex" 84.42 65 100.00 100.00 1.77e-37 EMBL CAA29381 "unnamed protein product [Drosophila melanogaster]" 75.32 58 100.00 100.00 2.74e-31 EMBL CAB65357 "putative calmodulin [Phallusia mammillata]" 61.04 71 100.00 100.00 3.40e-24 EMBL CCD82979 "putative calmodulin [Schistosoma mansoni]" 100.00 154 100.00 100.00 8.94e-46 EMBL CUA69889 "Calmodulin [Rhizoctonia solani]" 100.00 137 97.40 100.00 2.53e-45 GB AAH53790 "Cam protein, partial [Xenopus laevis]" 100.00 143 100.00 100.00 4.16e-48 GB ABW89042 "calmodulin, partial [Helianthus annuus]" 50.65 39 97.44 97.44 7.27e-17 GB ABW89043 "calmodulin, partial [Helianthus annuus]" 50.65 39 97.44 97.44 7.27e-17 GB ABW89044 "calmodulin, partial [Helianthus annuus]" 50.65 39 97.44 97.44 7.27e-17 GB ABW89045 "calmodulin, partial [Helianthus annuus]" 50.65 39 97.44 97.44 7.27e-17 REF XP_001869424 "calmodulin [Culex quinquefasciatus]" 76.62 110 100.00 100.00 7.01e-32 REF XP_001995129 "GH22800 [Drosophila grimshawi]" 100.00 122 100.00 100.00 3.71e-46 REF XP_002772218 "calmodulin, putative [Perkinsus marinus ATCC 50983]" 79.22 85 100.00 100.00 2.83e-34 REF XP_006032607 "PREDICTED: probable calcium-binding protein CML28 [Alligator sinensis]" 62.34 144 97.92 100.00 8.72e-24 REF XP_006137175 "PREDICTED: neo-calmodulin-like, partial [Pelodiscus sinensis]" 85.71 80 100.00 100.00 1.17e-38 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'NSCaTE peptide' _Molecular_mass . _Mol_thiol_state . _Details . _Residue_count 24 _Mol_residue_sequence ; GTGAALSWQAAIDAARQAKL MGSA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 45 GLY 2 46 THR 3 47 GLY 4 48 ALA 5 49 ALA 6 50 LEU 7 51 SER 8 52 TRP 9 53 GLN 10 54 ALA 11 55 ALA 12 56 ILE 13 57 ASP 14 58 ALA 15 59 ALA 16 60 ARG 17 61 GLN 18 62 ALA 19 63 LYS 20 64 LEU 21 65 MET 22 66 GLY 23 67 SER 24 68 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LQC "Nmr Solution Structure Of A Ca2+-Calmodulin With A Binding Motif (Nscate) Peptide From The N-Terminal Cytoplasmic Domain Of The" 100.00 24 100.00 100.00 1.73e-05 DBJ BAF03165 "voltage-dependent calcium channel splice variant 1.2-a [Mus musculus]" 91.67 2169 100.00 100.00 9.39e-05 EMBL CAA12174 "voltage-dependent L-type calcium channel alpha-1C subunit [Homo sapiens]" 91.67 2138 100.00 100.00 9.38e-05 EMBL CAA33546 "unnamed protein product [Oryctolagus cuniculus]" 91.67 2171 100.00 100.00 1.01e-04 EMBL CAA39289 "CaCB receptor [Oryctolagus cuniculus]" 91.67 2166 100.00 100.00 1.18e-04 EMBL CAA43196 "smooth muscle calcium channel (CaCB-receptor) splice varient [Oryctolagus cuniculus]" 79.17 54 100.00 100.00 7.66e-03 EMBL CAA84340 "voltage-dependent L-type Ca channel alpha 1 subunit [Homo sapiens]" 91.67 2138 100.00 100.00 9.38e-05 GB AAA02501 "L-type voltage-dependent calcium channel [Homo sapiens]" 91.67 2180 100.00 100.00 1.15e-04 GB AAA17030 "L-type calcium channel (HFCC) [Homo sapiens]" 91.67 2221 100.00 100.00 9.41e-05 GB AAA42016 "calcium channel alpha-1 subunit [Rattus norvegicus]" 91.67 2140 100.00 100.00 9.38e-05 GB AAA51899 "L-type voltage-dependent cardiac calcium channel alpha 1 subunit [Homo sapiens]" 91.67 2169 100.00 100.00 1.21e-04 GB AAA51900 "cardiac L-type voltage-dependent calcium channel a1 subunit [Homo sapiens]" 91.67 2144 100.00 100.00 1.00e-04 PRF 1512308A "dihydropyridine sensitive Ca channel" 91.67 2171 100.00 100.00 1.01e-04 REF NP_000710 "voltage-dependent L-type calcium channel subunit alpha-1C isoform 18 [Homo sapiens]" 91.67 2138 100.00 100.00 9.38e-05 REF NP_001123299 "voltage-dependent L-type calcium channel subunit alpha-1C isoform 2 [Homo sapiens]" 91.67 2186 100.00 100.00 9.40e-05 REF NP_001123301 "voltage-dependent L-type calcium channel subunit alpha-1C isoform 3 [Homo sapiens]" 91.67 2179 100.00 100.00 9.39e-05 REF NP_001123302 "voltage-dependent L-type calcium channel subunit alpha-1C isoform 4 [Homo sapiens]" 91.67 2173 100.00 100.00 9.39e-05 REF NP_001123303 "voltage-dependent L-type calcium channel subunit alpha-1C isoform 5 [Homo sapiens]" 91.67 2166 100.00 100.00 9.39e-05 SP P15381 "RecName: Full=Voltage-dependent L-type calcium channel subunit alpha-1C; AltName: Full=Calcium channel, L type, alpha-1 polypep" 91.67 2171 100.00 100.00 1.01e-04 SP Q01815 "RecName: Full=Voltage-dependent L-type calcium channel subunit alpha-1C; AltName: Full=Calcium channel, L type, alpha-1 polypep" 91.67 2139 100.00 100.00 9.38e-05 SP Q13936 "RecName: Full=Voltage-dependent L-type calcium channel subunit alpha-1C; AltName: Full=Calcium channel, L type, alpha-1 polypep" 91.67 2221 100.00 100.00 9.41e-05 TPG DAA29184 "TPA: voltage-gated calcium channel alpha 1C subunit [Bos taurus]" 91.67 1785 100.00 100.00 9.20e-05 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (CALCIUM ION)" _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 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 $entity Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 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 $entity 'recombinant technology' . Escherichia coli . pET30b+ $entity_2 'recombinant technology' . Escherichia coli . pET30b+ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 13C; U-100% 15N]' $entity_2 2 mM 'natural abundance' H2O 55 M 'natural abundance' D2O 5 M '[U-99% 2H]' DTT 10 mM 'natural abundance' TRIS 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_2 1 mM '[U-100% 13C; U-100% 15N]' $entity 0.5 mM 'natural abundance' H2O 55 M 'natural abundance' D2O 5 M '[U-99% 2H]' DTT 10 mM 'natural abundance' TRIS 20 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 13C; U-100% 15N]' $entity_2 2 mM 'natural abundance' 'Pf1 phage' 7.5 mg 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCACO' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'CaM N-terminal domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ASP HA H 4.6160 . 1 2 2 2 ASP HB2 H 2.6240 . 1 3 2 2 ASP HB3 H 2.6240 . 1 4 2 2 ASP C C 175.9750 . 1 5 2 2 ASP CA C 54.6660 . 1 6 2 2 ASP CB C 41.1880 . 1 7 3 3 GLN H H 8.4140 . 1 8 3 3 GLN HA H 4.3830 . 1 9 3 3 GLN HB2 H 2.1000 . 1 10 3 3 GLN HB3 H 2.1000 . 1 11 3 3 GLN HG2 H 2.3750 . 1 12 3 3 GLN HG3 H 2.3750 . 1 13 3 3 GLN C C 175.9270 . 1 14 3 3 GLN CA C 52.6530 . 1 15 3 3 GLN CB C 29.2340 . 1 16 3 3 GLN CG C 33.6410 . 1 17 3 3 GLN N N 119.9950 . 1 18 4 4 LEU H H 8.3520 . 1 19 4 4 LEU HA H 4.6700 . 1 20 4 4 LEU HB2 H 1.5000 . 1 21 4 4 LEU HB3 H 1.7400 . 1 22 4 4 LEU HG H 0.9600 . 1 23 4 4 LEU C C 177.9830 . 1 24 4 4 LEU CA C 54.6660 . 1 25 4 4 LEU CB C 43.5320 . 1 26 4 4 LEU CG C 27.0330 . 1 27 4 4 LEU CD1 C 24.0330 . 1 28 4 4 LEU CD2 C 23.6330 . 1 29 4 4 LEU N N 123.5860 . 1 30 5 5 THR H H 8.7350 . 1 31 5 5 THR HA H 4.4700 . 1 32 5 5 THR HB H 4.7400 . 1 33 5 5 THR C C 175.7290 . 1 34 5 5 THR CA C 60.5260 . 1 35 5 5 THR CB C 71.5410 . 1 36 5 5 THR CG2 C 21.8330 . 1 37 5 5 THR N N 113.2920 . 1 38 6 6 GLU H H 9.0600 . 1 39 6 6 GLU HA H 3.9910 . 1 40 6 6 GLU HB2 H 2.0490 . 1 41 6 6 GLU HB3 H 2.0490 . 1 42 6 6 GLU HG2 H 2.3940 . 1 43 6 6 GLU HG3 H 2.3500 . 1 44 6 6 GLU C C 179.8160 . 1 45 6 6 GLU CA C 59.9400 . 1 46 6 6 GLU CB C 29.2340 . 1 47 6 6 GLU CG C 36.6080 . 1 48 6 6 GLU N N 120.5070 . 1 49 7 7 GLU H H 8.7700 . 1 50 7 7 GLU HA H 4.0850 . 1 51 7 7 GLU HB2 H 1.9500 . 1 52 7 7 GLU HB3 H 1.9500 . 1 53 7 7 GLU HG2 H 2.3000 . 1 54 7 7 GLU HG3 H 2.4000 . 1 55 7 7 GLU C C 179.5880 . 1 56 7 7 GLU CA C 59.9400 . 1 57 7 7 GLU CB C 28.8330 . 1 58 7 7 GLU CG C 36.9000 . 1 59 7 7 GLU N N 120.0000 . 1 60 8 8 GLN H H 7.7550 . 1 61 8 8 GLN HA H 3.8300 . 1 62 8 8 GLN HB2 H 1.5500 . 1 63 8 8 GLN HB3 H 2.3000 . 1 64 8 8 GLN HG2 H 2.2930 . 1 65 8 8 GLN HG3 H 2.2930 . 1 66 8 8 GLN C C 178.1790 . 1 67 8 8 GLN CA C 58.3200 . 1 68 8 8 GLN CB C 29.2330 . 1 69 8 8 GLN CG C 34.8730 . 1 70 8 8 GLN N N 120.7980 . 1 71 9 9 ILE H H 8.2530 . 1 72 9 9 ILE HA H 3.6000 . 1 73 9 9 ILE HB H 1.9410 . 1 74 9 9 ILE HG12 H 1.1000 . 1 75 9 9 ILE HG13 H 1.8300 . 1 76 9 9 ILE C C 178.1470 . 1 77 9 9 ILE CA C 66.6200 . 1 78 9 9 ILE CB C 37.6520 . 1 79 9 9 ILE CG1 C 30.2330 . 1 80 9 9 ILE CG2 C 17.3150 . 1 81 9 9 ILE CD1 C 12.8430 . 1 82 9 9 ILE N N 119.0280 . 1 83 10 10 ALA H H 8.0510 . 1 84 10 10 ALA HA H 4.1400 . 1 85 10 10 ALA C C 181.2790 . 1 86 10 10 ALA CA C 55.2520 . 1 87 10 10 ALA CB C 17.5000 . 1 88 10 10 ALA N N 120.5870 . 1 89 11 11 GLU H H 7.7950 . 1 90 11 11 GLU HA H 4.1950 . 1 91 11 11 GLU HB2 H 2.0080 . 1 92 11 11 GLU HB3 H 2.0080 . 1 93 11 11 GLU HG2 H 2.4200 . 1 94 11 11 GLU HG3 H 2.1660 . 1 95 11 11 GLU C C 180.5420 . 1 96 11 11 GLU CA C 59.3540 . 1 97 11 11 GLU CB C 29.2340 . 1 98 11 11 GLU CG C 36.2450 . 1 99 11 11 GLU N N 120.4360 . 1 100 12 12 PHE H H 8.5410 . 1 101 12 12 PHE HA H 5.0500 . 1 102 12 12 PHE HB2 H 3.6000 . 1 103 12 12 PHE HB3 H 3.4400 . 1 104 12 12 PHE HZ H 6.7000 . 1 105 12 12 PHE C C 179.1550 . 1 106 12 12 PHE CA C 58.7600 . 1 107 12 12 PHE CB C 37.0000 . 1 108 12 12 PHE N N 120.6540 . 1 109 13 13 LYS H H 9.2790 . 1 110 13 13 LYS HA H 3.9930 . 1 111 13 13 LYS HB2 H 1.8600 . 1 112 13 13 LYS HB3 H 1.9020 . 1 113 13 13 LYS HG2 H 1.1500 . 1 114 13 13 LYS HG3 H 1.0000 . 1 115 13 13 LYS HD2 H 1.1700 . 1 116 13 13 LYS HD3 H 1.3300 . 1 117 13 13 LYS HE2 H 2.5400 . 1 118 13 13 LYS HE3 H 2.5400 . 1 119 13 13 LYS C C 179.5230 . 1 120 13 13 LYS CA C 59.9400 . 1 121 13 13 LYS CB C 31.7330 . 1 122 13 13 LYS CG C 25.4330 . 1 123 13 13 LYS CD C 28.7330 . 1 124 13 13 LYS CE C 41.7510 . 1 125 13 13 LYS N N 123.6000 . 1 126 14 14 GLU H H 8.0360 . 1 127 14 14 GLU HA H 4.1210 . 1 128 14 14 GLU HB2 H 2.2700 . 1 129 14 14 GLU HB3 H 2.2700 . 1 130 14 14 GLU HG2 H 2.2500 . 1 131 14 14 GLU HG3 H 2.4200 . 1 132 14 14 GLU C C 179.8590 . 1 133 14 14 GLU CA C 59.3540 . 1 134 14 14 GLU CB C 29.7330 . 1 135 14 14 GLU CG C 36.1840 . 1 136 14 14 GLU N N 121.1500 . 1 137 15 15 ALA H H 8.0340 . 1 138 15 15 ALA HA H 4.3490 . 1 139 15 15 ALA C C 178.7850 . 1 140 15 15 ALA CA C 55.2520 . 1 141 15 15 ALA CB C 18.0000 . 1 142 15 15 ALA N N 122.0100 . 1 143 16 16 PHE H H 8.6330 . 1 144 16 16 PHE HA H 3.3000 . 1 145 16 16 PHE HB2 H 2.9200 . 1 146 16 16 PHE HB3 H 3.2200 . 1 147 16 16 PHE HZ H 7.1200 . 1 148 16 16 PHE C C 178.5340 . 1 149 16 16 PHE CA C 62.0000 . 1 150 16 16 PHE CB C 40.0000 . 1 151 16 16 PHE N N 119.0320 . 1 152 17 17 SER H H 8.2150 . 1 153 17 17 SER HA H 4.1000 . 1 154 17 17 SER HB2 H 4.0500 . 1 155 17 17 SER HB3 H 4.0500 . 1 156 17 17 SER C C 174.6390 . 1 157 17 17 SER CA C 61.5000 . 1 158 17 17 SER CB C 63.5000 . 1 159 17 17 SER N N 113.7860 . 1 160 18 18 LEU H H 7.4170 . 1 161 18 18 LEU HA H 3.8800 . 1 162 18 18 LEU HB2 H 1.7000 . 1 163 18 18 LEU HB3 H 1.0500 . 1 164 18 18 LEU HG H 1.7400 . 1 165 18 18 LEU C C 177.1510 . 1 166 18 18 LEU CA C 56.5000 . 1 167 18 18 LEU CB C 41.5000 . 1 168 18 18 LEU CG C 27.2330 . 1 169 18 18 LEU CD1 C 23.3330 . 1 170 18 18 LEU CD2 C 23.6330 . 1 171 18 18 LEU N N 120.1130 . 1 172 19 19 PHE H H 7.0430 . 1 173 19 19 PHE HA H 4.4000 . 1 174 19 19 PHE HB2 H 2.8800 . 1 175 19 19 PHE HB3 H 2.6200 . 1 176 19 19 PHE C C 175.6990 . 1 177 19 19 PHE CA C 58.4000 . 1 178 19 19 PHE CB C 41.9000 . 1 179 19 19 PHE N N 112.0700 . 1 180 20 20 ASP H H 7.4840 . 1 181 20 20 ASP HA H 4.6000 . 1 182 20 20 ASP HB2 H 1.5310 . 1 183 20 20 ASP HB3 H 2.3290 . 1 184 20 20 ASP C C 177.6250 . 1 185 20 20 ASP CA C 52.3220 . 1 186 20 20 ASP CB C 39.4300 . 1 187 20 20 ASP N N 116.2230 . 1 188 21 21 LYS H H 7.6010 . 1 189 21 21 LYS HA H 4.0000 . 1 190 21 21 LYS HB2 H 2.4500 . 1 191 21 21 LYS HB3 H 2.4500 . 1 192 21 21 LYS HG2 H 1.4800 . 1 193 21 21 LYS HG3 H 1.5300 . 1 194 21 21 LYS HD2 H 1.6000 . 1 195 21 21 LYS HD3 H 1.8500 . 1 196 21 21 LYS HE2 H 2.8500 . 1 197 21 21 LYS HE3 H 3.0000 . 1 198 21 21 LYS C C 178.5130 . 1 199 21 21 LYS CA C 57.7000 . 1 200 21 21 LYS CB C 34.2000 . 1 201 21 21 LYS CG C 23.7330 . 1 202 21 21 LYS CD C 28.0330 . 1 203 21 21 LYS CE C 41.5470 . 1 204 21 21 LYS N N 124.5440 . 1 205 22 22 ASP H H 8.2410 . 1 206 22 22 ASP HA H 4.6340 . 1 207 22 22 ASP HB2 H 2.7000 . 1 208 22 22 ASP HB3 H 3.0960 . 1 209 22 22 ASP C C 178.0390 . 1 210 22 22 ASP CA C 52.9080 . 1 211 22 22 ASP CB C 40.0160 . 1 212 22 22 ASP N N 114.3200 . 1 213 23 23 GLY H H 7.6800 . 1 214 23 23 GLY HA2 H 3.9000 . 1 215 23 23 GLY HA3 H 3.8300 . 1 216 23 23 GLY C C 175.4270 . 1 217 23 23 GLY CA C 47.0480 . 1 218 23 23 GLY N N 109.4780 . 1 219 24 24 ASP H H 8.5230 . 1 220 24 24 ASP HA H 4.5000 . 1 221 24 24 ASP HB2 H 2.5000 . 1 222 24 24 ASP HB3 H 3.0500 . 1 223 24 24 ASP C C 177.6600 . 1 224 24 24 ASP CA C 54.0800 . 1 225 24 24 ASP CB C 40.6020 . 1 226 24 24 ASP N N 121.0070 . 1 227 25 25 GLY H H 10.5390 . 1 228 25 25 GLY HA2 H 3.7080 . 1 229 25 25 GLY HA3 H 4.3980 . 1 230 25 25 GLY C C 174.1980 . 1 231 25 25 GLY CA C 45.2900 . 1 232 25 25 GLY N N 112.9610 . 1 233 26 26 THR H H 8.3040 . 1 234 26 26 THR HA H 5.5600 . 1 235 26 26 THR HB H 3.8800 . 1 236 26 26 THR C C 173.9910 . 1 237 26 26 THR CA C 59.5000 . 1 238 26 26 THR CB C 73.2990 . 1 239 26 26 THR CG2 C 22.6330 . 1 240 26 26 THR N N 112.5930 . 1 241 27 27 ILE H H 9.9880 . 1 242 27 27 ILE HA H 4.7500 . 1 243 27 27 ILE HB H 1.7800 . 1 244 27 27 ILE HG12 H 1.2000 . 1 245 27 27 ILE HG13 H 0.2000 . 1 246 27 27 ILE C C 176.3380 . 1 247 27 27 ILE CA C 61.1120 . 1 248 27 27 ILE CB C 40.0000 . 1 249 27 27 ILE CG1 C 26.4330 . 1 250 27 27 ILE CG2 C 17.7330 . 1 251 27 27 ILE CD1 C 15.7330 . 1 252 27 27 ILE N N 126.8680 . 1 253 28 28 THR H H 8.2330 . 1 254 28 28 THR HA H 4.8500 . 1 255 28 28 THR HB H 4.9500 . 1 256 28 28 THR C C 176.4220 . 1 257 28 28 THR CA C 59.0000 . 1 258 28 28 THR CB C 72.7130 . 1 259 28 28 THR CG2 C 21.5300 . 1 260 28 28 THR N N 116.2370 . 1 261 29 29 THR H H 9.3160 . 1 262 29 29 THR HA H 3.8000 . 1 263 29 29 THR HB H 4.2100 . 1 264 29 29 THR C C 177.7720 . 1 265 29 29 THR CA C 66.7670 . 1 266 29 29 THR CB C 68.6110 . 1 267 29 29 THR CG2 C 23.6330 . 1 268 29 29 THR N N 114.6600 . 1 269 30 30 LYS H H 7.9000 . 1 270 30 30 LYS HA H 4.1280 . 1 271 30 30 LYS HB2 H 1.8500 . 1 272 30 30 LYS HB3 H 1.8500 . 1 273 30 30 LYS HG2 H 1.4000 . 1 274 30 30 LYS HG3 H 1.5000 . 1 275 30 30 LYS HD2 H 1.7000 . 1 276 30 30 LYS HD3 H 1.7000 . 1 277 30 30 LYS HE2 H 3.0000 . 1 278 30 30 LYS HE3 H 3.0000 . 1 279 30 30 LYS C C 180.1940 . 1 280 30 30 LYS CA C 59.3540 . 1 281 30 30 LYS CB C 32.1640 . 1 282 30 30 LYS CG C 25.2330 . 1 283 30 30 LYS CD C 29.2330 . 1 284 30 30 LYS CE C 42.0700 . 1 285 30 30 LYS N N 121.3000 . 1 286 31 31 GLU H H 7.9000 . 1 287 31 31 GLU HA H 4.0000 . 1 288 31 31 GLU HB2 H 2.4000 . 1 289 31 31 GLU HB3 H 2.8000 . 1 290 31 31 GLU HG2 H 2.5500 . 1 291 31 31 GLU HG3 H 2.3500 . 1 292 31 31 GLU C C 178.9640 . 1 293 31 31 GLU CA C 59.9400 . 1 294 31 31 GLU CB C 29.8200 . 1 295 31 31 GLU CG C 38.4380 . 1 296 31 31 GLU N N 122.1840 . 1 297 32 32 LEU H H 8.6000 . 1 298 32 32 LEU HA H 4.1500 . 1 299 32 32 LEU HB2 H 1.4000 . 1 300 32 32 LEU HB3 H 1.9050 . 1 301 32 32 LEU HG H 0.8300 . 1 302 32 32 LEU C C 179.1900 . 1 303 32 32 LEU CA C 58.1820 . 1 304 32 32 LEU CB C 42.3600 . 1 305 32 32 LEU CG C 26.7330 . 1 306 32 32 LEU CD1 C 23.3330 . 1 307 32 32 LEU CD2 C 26.7330 . 1 308 32 32 LEU N N 120.0000 . 1 309 33 33 GLY H H 8.7300 . 1 310 33 33 GLY HA2 H 3.5500 . 1 311 33 33 GLY HA3 H 3.9700 . 1 312 33 33 GLY C C 175.3710 . 1 313 33 33 GLY CA C 48.8060 . 1 314 33 33 GLY N N 105.4120 . 1 315 34 34 THR H H 8.1040 . 1 316 34 34 THR HA H 3.9500 . 1 317 34 34 THR HB H 4.3500 . 1 318 34 34 THR C C 177.6810 . 1 319 34 34 THR CA C 66.7670 . 1 320 34 34 THR CB C 69.1970 . 1 321 34 34 THR CG2 C 21.4330 . 1 322 34 34 THR N N 118.7620 . 1 323 35 35 VAL H H 8.2300 . 1 324 35 35 VAL HA H 3.6700 . 1 325 35 35 VAL HB H 2.2000 . 1 326 35 35 VAL C C 179.6910 . 1 327 35 35 VAL CA C 66.5670 . 1 328 35 35 VAL CB C 31.8330 . 1 329 35 35 VAL CG1 C 20.8330 . 1 330 35 35 VAL CG2 C 23.6330 . 1 331 35 35 VAL N N 122.9430 . 1 332 36 36 MET H H 8.7460 . 1 333 36 36 MET HA H 4.1240 . 1 334 36 36 MET HB2 H 1.7300 . 1 335 36 36 MET HB3 H 2.0500 . 1 336 36 36 MET HG2 H 2.4040 . 1 337 36 36 MET HG3 H 2.6000 . 1 338 36 36 MET C C 179.5180 . 1 339 36 36 MET CA C 58.4000 . 1 340 36 36 MET CB C 31.2330 . 1 341 36 36 MET CG C 32.7330 . 1 342 36 36 MET CE C 15.2000 . 1 343 36 36 MET N N 118.0740 . 1 344 37 37 ARG H H 8.5590 . 1 345 37 37 ARG HA H 4.8500 . 1 346 37 37 ARG HB2 H 1.9600 . 1 347 37 37 ARG HB3 H 1.9600 . 1 348 37 37 ARG HD2 H 3.3000 . 1 349 37 37 ARG HD3 H 3.1000 . 1 350 37 37 ARG C C 181.6080 . 1 351 37 37 ARG CA C 59.3540 . 1 352 37 37 ARG CB C 29.8200 . 1 353 37 37 ARG CD C 43.4600 . 1 354 37 37 ARG N N 118.9310 . 1 355 38 38 SER H H 8.0750 . 1 356 38 38 SER HA H 4.4450 . 1 357 38 38 SER HB2 H 3.8700 . 1 358 38 38 SER HB3 H 4.0950 . 1 359 38 38 SER C C 175.2120 . 1 360 38 38 SER CA C 61.6980 . 1 361 38 38 SER CB C 62.7330 . 1 362 38 38 SER N N 119.1640 . 1 363 39 39 LEU H H 7.4190 . 1 364 39 39 LEU HA H 4.2300 . 1 365 39 39 LEU HB2 H 1.7500 . 1 366 39 39 LEU HB3 H 1.9000 . 1 367 39 39 LEU HG H 0.8500 . 1 368 39 39 LEU C C 177.7400 . 1 369 39 39 LEU CA C 54.3030 . 1 370 39 39 LEU CB C 41.7740 . 1 371 39 39 LEU CG C 25.9330 . 1 372 39 39 LEU CD1 C 22.7330 . 1 373 39 39 LEU CD2 C 22.7330 . 1 374 39 39 LEU N N 120.6670 . 1 375 40 40 GLY H H 7.9000 . 1 376 40 40 GLY HA2 H 3.7500 . 1 377 40 40 GLY HA3 H 4.4300 . 1 378 40 40 GLY C C 174.7230 . 1 379 40 40 GLY CA C 45.5000 . 1 380 40 40 GLY N N 107.1750 . 1 381 41 41 GLN H H 7.7460 . 1 382 41 41 GLN HA H 4.1300 . 1 383 41 41 GLN HB2 H 2.1500 . 1 384 41 41 GLN HB3 H 2.1500 . 1 385 41 41 GLN C C 174.4280 . 1 386 41 41 GLN CA C 55.0000 . 1 387 41 41 GLN CB C 29.8200 . 1 388 41 41 GLN N N 117.9180 . 1 389 42 42 ASN H H 8.2500 . 1 390 42 42 ASN HA H 4.6000 . 1 391 42 42 ASN HB2 H 2.0500 . 1 392 42 42 ASN HB3 H 1.8500 . 1 393 42 42 ASN N N 119.0000 . 1 394 43 43 PRO HA H 5.2000 . 1 395 43 43 PRO HB2 H 2.2000 . 1 396 43 43 PRO HB3 H 2.2000 . 1 397 43 43 PRO HG2 H 1.9500 . 1 398 43 43 PRO HG3 H 1.9500 . 1 399 43 43 PRO HD2 H 3.2000 . 1 400 43 43 PRO HD3 H 3.6000 . 1 401 43 43 PRO C C 177.9090 . 1 402 43 43 PRO CA C 62.2840 . 1 403 43 43 PRO CB C 31.7330 . 1 404 43 43 PRO CG C 31.7330 . 1 405 43 43 PRO CD C 50.0000 . 1 406 44 44 THR H H 8.9820 . 1 407 44 44 THR HA H 4.4500 . 1 408 44 44 THR HB H 4.7000 . 1 409 44 44 THR C C 175.4830 . 1 410 44 44 THR CA C 60.5260 . 1 411 44 44 THR CB C 71.5410 . 1 412 44 44 THR CG2 C 21.8560 . 1 413 44 44 THR N N 113.3900 . 1 414 45 45 GLU H H 8.8540 . 1 415 45 45 GLU HA H 3.9500 . 1 416 45 45 GLU HB2 H 2.1400 . 1 417 45 45 GLU HB3 H 2.6000 . 1 418 45 45 GLU HG2 H 2.3720 . 1 419 45 45 GLU HG3 H 2.3720 . 1 420 45 45 GLU C C 179.3480 . 1 421 45 45 GLU CA C 59.0000 . 1 422 45 45 GLU CB C 29.7330 . 1 423 45 45 GLU CG C 36.2720 . 1 424 45 45 GLU N N 120.6320 . 1 425 46 46 ALA H H 8.2950 . 1 426 46 46 ALA HA H 4.1210 . 1 427 46 46 ALA C C 180.3490 . 1 428 46 46 ALA CA C 55.2520 . 1 429 46 46 ALA CB C 18.5000 . 1 430 46 46 ALA N N 121.0350 . 1 431 47 47 GLU H H 7.7180 . 1 432 47 47 GLU HA H 3.9370 . 1 433 47 47 GLU HB2 H 2.1500 . 1 434 47 47 GLU HB3 H 2.6000 . 1 435 47 47 GLU C C 180.5080 . 1 436 47 47 GLU CA C 58.0000 . 1 437 47 47 GLU CB C 29.8200 . 1 438 47 47 GLU CG C 37.6530 . 1 439 47 47 GLU N N 118.8650 . 1 440 48 48 LEU H H 8.0070 . 1 441 48 48 LEU HA H 3.9000 . 1 442 48 48 LEU HB2 H 2.0640 . 1 443 48 48 LEU HB3 H 1.2160 . 1 444 48 48 LEU HG H 1.7000 . 1 445 48 48 LEU C C 178.8090 . 1 446 48 48 LEU CA C 58.0000 . 1 447 48 48 LEU CB C 42.3600 . 1 448 48 48 LEU CG C 26.6330 . 1 449 48 48 LEU CD1 C 23.2330 . 1 450 48 48 LEU CD2 C 23.2330 . 1 451 48 48 LEU N N 119.6470 . 1 452 49 49 GLN H H 8.3100 . 1 453 49 49 GLN HA H 3.9590 . 1 454 49 49 GLN HB2 H 2.6000 . 1 455 49 49 GLN HB3 H 2.1500 . 1 456 49 49 GLN HG2 H 2.4530 . 1 457 49 49 GLN HG3 H 2.4530 . 1 458 49 49 GLN C C 178.7840 . 1 459 49 49 GLN CA C 58.7680 . 1 460 49 49 GLN CB C 29.7330 . 1 461 49 49 GLN CG C 33.9320 . 1 462 49 49 GLN N N 118.8100 . 1 463 50 50 ASP H H 8.2500 . 1 464 50 50 ASP HA H 4.0000 . 1 465 50 50 ASP HB2 H 2.3000 . 1 466 50 50 ASP HB3 H 3.1000 . 1 467 50 50 ASP C C 179.3790 . 1 468 50 50 ASP CA C 58.0000 . 1 469 50 50 ASP CB C 38.0000 . 1 470 50 50 ASP N N 120.1260 . 1 471 51 51 MET H H 7.7130 . 1 472 51 51 MET HA H 4.0570 . 1 473 51 51 MET HB2 H 1.9420 . 1 474 51 51 MET HB3 H 1.9420 . 1 475 51 51 MET HG2 H 2.5600 . 1 476 51 51 MET HG3 H 2.5600 . 1 477 51 51 MET C C 180.0780 . 1 478 51 51 MET CA C 60.5260 . 1 479 51 51 MET CB C 28.6480 . 1 480 51 51 MET CG C 31.5120 . 1 481 51 51 MET CE C 18.0000 . 1 482 51 51 MET N N 119.5830 . 1 483 52 52 ILE H H 8.0540 . 1 484 52 52 ILE HA H 3.9500 . 1 485 52 52 ILE HB H 2.2300 . 1 486 52 52 ILE HG12 H 1.6000 . 1 487 52 52 ILE HG13 H 1.6500 . 1 488 52 52 ILE C C 178.7520 . 1 489 52 52 ILE CA C 63.6900 . 1 490 52 52 ILE CB C 36.5000 . 1 491 52 52 ILE CG1 C 27.8130 . 1 492 52 52 ILE CG2 C 16.8330 . 1 493 52 52 ILE CD1 C 11.2330 . 1 494 52 52 ILE N N 121.1280 . 1 495 53 53 ASN H H 8.9700 . 1 496 53 53 ASN HA H 4.3500 . 1 497 53 53 ASN HB2 H 2.9000 . 1 498 53 53 ASN HB3 H 3.0000 . 1 499 53 53 ASN C C 177.2880 . 1 500 53 53 ASN CA C 55.5000 . 1 501 53 53 ASN CB C 37.6720 . 1 502 53 53 ASN N N 118.7850 . 1 503 54 54 GLU H H 7.6920 . 1 504 54 54 GLU HA H 4.0100 . 1 505 54 54 GLU HB2 H 2.8000 . 1 506 54 54 GLU HB3 H 2.4000 . 1 507 54 54 GLU C C 177.0920 . 1 508 54 54 GLU CA C 60.0000 . 1 509 54 54 GLU CB C 30.4060 . 1 510 54 54 GLU N N 117.1930 . 1 511 55 55 VAL H H 7.2000 . 1 512 55 55 VAL HA H 4.0500 . 1 513 55 55 VAL HB H 1.8960 . 1 514 55 55 VAL C C 175.9280 . 1 515 55 55 VAL CA C 61.4000 . 1 516 55 55 VAL CB C 33.5700 . 1 517 55 55 VAL CG1 C 22.7330 . 1 518 55 55 VAL CG2 C 22.7330 . 1 519 55 55 VAL N N 113.6210 . 1 520 56 56 ASP H H 7.8900 . 1 521 56 56 ASP HA H 4.5470 . 1 522 56 56 ASP HB2 H 2.4500 . 1 523 56 56 ASP HB3 H 2.7000 . 1 524 56 56 ASP C C 176.0320 . 1 525 56 56 ASP CA C 54.0800 . 1 526 56 56 ASP CB C 40.6020 . 1 527 56 56 ASP N N 120.4760 . 1 528 57 57 ALA H H 8.2000 . 1 529 57 57 ALA HA H 4.5000 . 1 530 57 57 ALA C C 179.0190 . 1 531 57 57 ALA CA C 54.0800 . 1 532 57 57 ALA CB C 20.0000 . 1 533 57 57 ALA N N 106.0000 . 1 534 58 58 ASP H H 8.2880 . 1 535 58 58 ASP HA H 4.6500 . 1 536 58 58 ASP HB2 H 2.6720 . 1 537 58 58 ASP HB3 H 3.0500 . 1 538 58 58 ASP C C 178.2630 . 1 539 58 58 ASP CA C 52.9080 . 1 540 58 58 ASP CB C 39.6700 . 1 541 58 58 ASP N N 114.2170 . 1 542 59 59 GLY H H 7.6510 . 1 543 59 59 GLY HA2 H 3.6000 . 1 544 59 59 GLY HA3 H 4.0000 . 1 545 59 59 GLY C C 175.2780 . 1 546 59 59 GLY CA C 48.0000 . 1 547 59 59 GLY N N 108.7480 . 1 548 60 60 ASN H H 8.2440 . 1 549 60 60 ASN HA H 4.6150 . 1 550 60 60 ASN HB2 H 2.7000 . 1 551 60 60 ASN HB3 H 3.3000 . 1 552 60 60 ASN C C 177.1110 . 1 553 60 60 ASN CA C 52.7050 . 1 554 60 60 ASN CB C 37.6720 . 1 555 60 60 ASN N N 119.0220 . 1 556 61 61 GLY H H 10.5190 . 1 557 61 61 GLY HA2 H 4.3000 . 1 558 61 61 GLY HA3 H 3.5500 . 1 559 61 61 GLY C C 173.5750 . 1 560 61 61 GLY CA C 45.2900 . 1 561 61 61 GLY N N 113.3520 . 1 562 62 62 THR H H 7.6990 . 1 563 62 62 THR HA H 4.5000 . 1 564 62 62 THR HB H 4.0500 . 1 565 62 62 THR C C 173.5220 . 1 566 62 62 THR CA C 59.3540 . 1 567 62 62 THR CB C 72.0000 . 1 568 62 62 THR CG2 C 22.4330 . 1 569 62 62 THR N N 108.7280 . 1 570 63 63 ILE H H 8.7180 . 1 571 63 63 ILE HA H 5.2300 . 1 572 63 63 ILE HB H 2.1020 . 1 573 63 63 ILE HG12 H 1.2000 . 1 574 63 63 ILE HG13 H 1.5700 . 1 575 63 63 ILE C C 175.7830 . 1 576 63 63 ILE CA C 59.3540 . 1 577 63 63 ILE CB C 40.0160 . 1 578 63 63 ILE CG1 C 27.2330 . 1 579 63 63 ILE CG2 C 19.2330 . 1 580 63 63 ILE CD1 C 14.6330 . 1 581 63 63 ILE N N 123.7710 . 1 582 64 64 ASP H H 8.8130 . 1 583 64 64 ASP HA H 5.6000 . 1 584 64 64 ASP HB2 H 2.8170 . 1 585 64 64 ASP HB3 H 3.1600 . 1 586 64 64 ASP C C 176.0960 . 1 587 64 64 ASP CA C 51.7360 . 1 588 64 64 ASP CB C 42.3600 . 1 589 64 64 ASP N N 127.8600 . 1 590 65 65 PHE H H 9.0160 . 1 591 65 65 PHE HA H 3.9500 . 1 592 65 65 PHE HB2 H 2.8100 . 1 593 65 65 PHE HB3 H 2.0500 . 1 594 65 65 PHE C C 173.8680 . 1 595 65 65 PHE CA C 63.1040 . 1 596 65 65 PHE CB C 36.0200 . 1 597 65 65 PHE N N 118.4990 . 1 598 66 66 PRO HA H 3.8500 . 1 599 66 66 PRO HB2 H 2.1900 . 1 600 66 66 PRO HB3 H 1.8900 . 1 601 66 66 PRO HG2 H 1.8500 . 1 602 66 66 PRO HG3 H 2.1500 . 1 603 66 66 PRO HD2 H 3.7600 . 1 604 66 66 PRO HD3 H 3.7600 . 1 605 66 66 PRO C C 179.6480 . 1 606 66 66 PRO CA C 66.7670 . 1 607 66 66 PRO CB C 30.8330 . 1 608 66 66 PRO CG C 28.2990 . 1 609 66 66 PRO CD C 49.0000 . 1 610 67 67 GLU H H 8.3510 . 1 611 67 67 GLU HA H 4.0500 . 1 612 67 67 GLU HB2 H 2.1530 . 1 613 67 67 GLU HB3 H 2.2500 . 1 614 67 67 GLU HG2 H 2.6100 . 1 615 67 67 GLU HG3 H 2.2800 . 1 616 67 67 GLU C C 179.6700 . 1 617 67 67 GLU CA C 59.3540 . 1 618 67 67 GLU CB C 28.2330 . 1 619 67 67 GLU CG C 35.0000 . 1 620 67 67 GLU N N 117.9640 . 1 621 68 68 PHE H H 8.5020 . 1 622 68 68 PHE HA H 3.9280 . 1 623 68 68 PHE HB2 H 3.0500 . 1 624 68 68 PHE HB3 H 3.3000 . 1 625 68 68 PHE C C 176.7920 . 1 626 68 68 PHE CA C 62.5000 . 1 627 68 68 PHE CB C 40.7000 . 1 628 68 68 PHE N N 124.0090 . 1 629 69 69 LEU H H 9.0620 . 1 630 69 69 LEU HA H 3.3500 . 1 631 69 69 LEU HB2 H 1.2800 . 1 632 69 69 LEU HB3 H 1.0100 . 1 633 69 69 LEU HG H 1.1500 . 1 634 69 69 LEU C C 178.4680 . 1 635 69 69 LEU CA C 57.9190 . 1 636 69 69 LEU CB C 41.0000 . 1 637 69 69 LEU CG C 26.7330 . 1 638 69 69 LEU CD1 C 25.2330 . 1 639 69 69 LEU CD2 C 23.6330 . 1 640 69 69 LEU N N 119.9860 . 1 641 70 70 THR H H 7.7100 . 1 642 70 70 THR HA H 4.1000 . 1 643 70 70 THR HB H 3.6500 . 1 644 70 70 THR C C 176.3910 . 1 645 70 70 THR CA C 61.8330 . 1 646 70 70 THR CB C 68.2670 . 1 647 70 70 THR CG2 C 21.3440 . 1 648 70 70 THR N N 114.8340 . 1 649 71 71 MET H H 7.0340 . 1 650 71 71 MET HA H 3.8500 . 1 651 71 71 MET HB2 H 2.0100 . 1 652 71 71 MET HB3 H 2.1000 . 1 653 71 71 MET HG2 H 1.8000 . 1 654 71 71 MET HG3 H 1.8000 . 1 655 71 71 MET C C 178.1450 . 1 656 71 71 MET CA C 58.7680 . 1 657 71 71 MET CB C 31.2330 . 1 658 71 71 MET CE C 15.6000 . 1 659 71 71 MET N N 120.2330 . 1 660 72 72 MET H H 7.8390 . 1 661 72 72 MET HA H 3.8000 . 1 662 72 72 MET HB2 H 1.4000 . 1 663 72 72 MET HB3 H 1.5300 . 1 664 72 72 MET HG2 H 0.7300 . 1 665 72 72 MET HG3 H 0.9800 . 1 666 72 72 MET C C 178.9300 . 1 667 72 72 MET CA C 56.5000 . 1 668 72 72 MET CB C 32.7330 . 1 669 72 72 MET CG C 30.2330 . 1 670 72 72 MET CE C 15.8000 . 1 671 72 72 MET N N 118.6210 . 1 672 73 73 ALA H H 8.2400 . 1 673 73 73 ALA HA H 4.1350 . 1 674 73 73 ALA C C 179.3320 . 1 675 73 73 ALA CA C 54.0800 . 1 676 73 73 ALA CB C 18.4530 . 1 677 73 73 ALA N N 120.5670 . 1 678 74 74 ARG H H 7.3820 . 1 679 74 74 ARG HA H 4.1370 . 1 680 74 74 ARG HB2 H 1.9000 . 1 681 74 74 ARG HB3 H 1.9000 . 1 682 74 74 ARG HG2 H 1.6500 . 1 683 74 74 ARG HG3 H 1.7800 . 1 684 74 74 ARG HD2 H 3.1520 . 1 685 74 74 ARG HD3 H 3.3500 . 1 686 74 74 ARG C C 177.5110 . 1 687 74 74 ARG CA C 57.5960 . 1 688 74 74 ARG CB C 30.4060 . 1 689 74 74 ARG CG C 27.2330 . 1 690 74 74 ARG CD C 43.7810 . 1 691 74 74 ARG N N 116.7840 . 1 692 75 75 LYS H H 7.7320 . 1 693 75 75 LYS HA H 4.3060 . 1 694 75 75 LYS HB2 H 1.8000 . 1 695 75 75 LYS HB3 H 1.9000 . 1 696 75 75 LYS HG2 H 1.5000 . 1 697 75 75 LYS HG3 H 1.5000 . 1 698 75 75 LYS HD2 H 2.4890 . 1 699 75 75 LYS HD3 H 2.4890 . 1 700 75 75 LYS HE2 H 2.7200 . 1 701 75 75 LYS HE3 H 2.7200 . 1 702 75 75 LYS C C 176.9370 . 1 703 75 75 LYS CA C 55.0000 . 1 704 75 75 LYS CB C 32.7500 . 1 705 75 75 LYS CG C 24.5450 . 1 706 75 75 LYS CD C 28.6890 . 1 707 75 75 LYS CE C 42.0810 . 1 708 75 75 LYS N N 118.5480 . 1 709 76 76 MET H H 7.8630 . 1 710 76 76 MET HA H 4.4430 . 1 711 76 76 MET HB2 H 1.8000 . 1 712 76 76 MET HB3 H 1.9000 . 1 713 76 76 MET HG2 H 2.7000 . 1 714 76 76 MET HG3 H 2.7000 . 1 715 76 76 MET C C 175.5390 . 1 716 76 76 MET CA C 55.5000 . 1 717 76 76 MET CB C 32.7330 . 1 718 76 76 MET CG C 31.8980 . 1 719 76 76 MET N N 120.3670 . 1 720 77 77 LYS H H 7.8490 . 1 721 77 77 LYS HA H 4.2000 . 1 722 77 77 LYS HB2 H 1.7630 . 1 723 77 77 LYS HB3 H 1.7630 . 1 724 77 77 LYS HG2 H 1.4310 . 1 725 77 77 LYS HG3 H 1.4310 . 1 726 77 77 LYS C C 181.5590 . 1 727 77 77 LYS CA C 57.5960 . 1 728 77 77 LYS CB C 33.5700 . 1 729 77 77 LYS N N 127.5000 . 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCACO' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NSCaTE peptide' _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 46 2 THR C C 175.4630 . 1 2 46 2 THR CA C 62.3240 . 1 3 46 2 THR CB C 70.0880 . 1 4 47 3 GLY H H 8.7200 . 1 5 47 3 GLY HA2 H 3.9830 . 1 6 47 3 GLY HA3 H 3.9830 . 1 7 47 3 GLY C C 174.9980 . 1 8 47 3 GLY CA C 45.9210 . 1 9 47 3 GLY N N 111.2320 . 1 10 48 4 ALA H H 8.3650 . 1 11 48 4 ALA HA H 4.2820 . 1 12 48 4 ALA C C 177.8660 . 1 13 48 4 ALA CA C 53.8250 . 1 14 48 4 ALA CB C 19.3870 . 1 15 48 4 ALA N N 124.4170 . 1 16 49 5 ALA H H 8.3180 . 1 17 49 5 ALA HA H 4.2460 . 1 18 49 5 ALA C C 178.6470 . 1 19 49 5 ALA CA C 53.1710 . 1 20 49 5 ALA CB C 16.1490 . 1 21 49 5 ALA N N 122.1290 . 1 22 50 6 LEU H H 8.1260 . 1 23 50 6 LEU HA H 4.1250 . 1 24 50 6 LEU HB2 H 1.6050 . 1 25 50 6 LEU HB3 H 1.5970 . 1 26 50 6 LEU HG H 1.3600 . 1 27 50 6 LEU C C 177.3670 . 1 28 50 6 LEU CA C 55.7260 . 1 29 50 6 LEU CB C 42.1000 . 1 30 50 6 LEU N N 120.8170 . 1 31 51 7 SER H H 7.9170 . 1 32 51 7 SER HB2 H 3.9010 . 1 33 51 7 SER HB3 H 3.9010 . 1 34 51 7 SER C C 175.9390 . 1 35 51 7 SER CA C 61.4290 . 1 36 51 7 SER N N 116.2730 . 1 37 52 8 TRP H H 8.7320 . 1 38 52 8 TRP HA H 4.5970 . 1 39 52 8 TRP HB2 H 3.0170 . 1 40 52 8 TRP HB3 H 3.1070 . 1 41 52 8 TRP HD1 H 7.3180 . 1 42 52 8 TRP HE3 H 9.9490 . 1 43 52 8 TRP HZ2 H 6.9020 . 1 44 52 8 TRP HZ3 H 5.8070 . 1 45 52 8 TRP HH2 H 6.5820 . 1 46 52 8 TRP C C 178.3770 . 1 47 52 8 TRP CA C 61.6650 . 1 48 52 8 TRP CB C 29.3880 . 1 49 52 8 TRP N N 123.1320 . 1 50 53 9 GLN H H 8.4800 . 1 51 53 9 GLN HA H 3.9690 . 1 52 53 9 GLN HB2 H 2.1000 . 1 53 53 9 GLN HB3 H 2.1520 . 1 54 53 9 GLN HG2 H 2.4280 . 1 55 53 9 GLN HG3 H 2.4280 . 1 56 53 9 GLN C C 177.7790 . 1 57 53 9 GLN CA C 59.3320 . 1 58 53 9 GLN CB C 28.1500 . 1 59 53 9 GLN N N 117.1150 . 1 60 54 10 ALA H H 8.0030 . 1 61 54 10 ALA HA H 4.2680 . 1 62 54 10 ALA C C 181.0230 . 1 63 54 10 ALA CA C 54.6400 . 1 64 54 10 ALA CB C 18.6090 . 1 65 54 10 ALA N N 120.5570 . 1 66 55 11 ALA H H 8.2830 . 1 67 55 11 ALA HA H 4.1170 . 1 68 55 11 ALA C C 179.0690 . 1 69 55 11 ALA CA C 55.4780 . 1 70 55 11 ALA CB C 18.2350 . 1 71 55 11 ALA N N 122.4420 . 1 72 56 12 ILE H H 8.6820 . 1 73 56 12 ILE HA H 3.8110 . 1 74 56 12 ILE HB H 2.0960 . 1 75 56 12 ILE HG12 H 1.0390 . 1 76 56 12 ILE HG13 H 1.0390 . 1 77 56 12 ILE C C 177.9680 . 1 78 56 12 ILE CA C 65.9500 . 1 79 56 12 ILE CB C 38.3150 . 1 80 56 12 ILE N N 119.0350 . 1 81 57 13 ASP H H 8.3930 . 1 82 57 13 ASP HA H 4.4000 . 1 83 57 13 ASP HB2 H 2.6790 . 1 84 57 13 ASP HB3 H 2.7500 . 1 85 57 13 ASP C C 179.1170 . 1 86 57 13 ASP CA C 53.6900 . 1 87 57 13 ASP CB C 40.6400 . 1 88 57 13 ASP N N 119.1600 . 1 89 58 14 ALA H H 8.1530 . 1 90 58 14 ALA HA H 4.5000 . 1 91 58 14 ALA C C 180.6050 . 1 92 58 14 ALA CA C 54.9680 . 1 93 58 14 ALA CB C 18.5340 . 1 94 58 14 ALA N N 122.0770 . 1 95 59 15 ALA H H 8.8070 . 1 96 59 15 ALA HA H 4.0460 . 1 97 59 15 ALA C C 180.3850 . 1 98 59 15 ALA CA C 54.9290 . 1 99 59 15 ALA CB C 18.3950 . 1 100 59 15 ALA N N 123.1200 . 1 101 60 16 ARG H H 8.6740 . 1 102 60 16 ARG HA H 3.9880 . 1 103 60 16 ARG HB2 H 2.0050 . 1 104 60 16 ARG HB3 H 2.0050 . 1 105 60 16 ARG HG2 H 1.6910 . 1 106 60 16 ARG HG3 H 1.6910 . 1 107 60 16 ARG HD2 H 3.2520 . 1 108 60 16 ARG HD3 H 3.2520 . 1 109 60 16 ARG C C 179.3480 . 1 110 60 16 ARG CA C 59.6080 . 1 111 60 16 ARG CB C 30.2950 . 1 112 60 16 ARG N N 119.7050 . 1 113 61 17 GLN H H 8.0530 . 1 114 61 17 GLN HA H 4.0960 . 1 115 61 17 GLN HB2 H 2.1500 . 1 116 61 17 GLN HB3 H 2.2150 . 1 117 61 17 GLN HG2 H 2.4860 . 1 118 61 17 GLN HG3 H 2.4860 . 1 119 61 17 GLN C C 177.6150 . 1 120 61 17 GLN CA C 58.2300 . 1 121 61 17 GLN CB C 28.4770 . 1 122 61 17 GLN N N 119.1320 . 1 123 62 18 ALA H H 7.9200 . 1 124 62 18 ALA HA H 4.1770 . 1 125 62 18 ALA C C 179.3110 . 1 126 62 18 ALA CA C 53.9470 . 1 127 62 18 ALA CB C 18.5360 . 1 128 62 18 ALA N N 120.9100 . 1 129 63 19 LYS H H 7.6800 . 1 130 63 19 LYS HA H 4.1560 . 1 131 63 19 LYS HB2 H 1.9210 . 1 132 63 19 LYS HB3 H 1.9210 . 1 133 63 19 LYS HG2 H 1.4480 . 1 134 63 19 LYS HG3 H 1.6630 . 1 135 63 19 LYS HE2 H 2.9190 . 1 136 63 19 LYS HE3 H 2.9190 . 1 137 63 19 LYS C C 178.3240 . 1 138 63 19 LYS CA C 57.8870 . 1 139 63 19 LYS CB C 31.7800 . 1 140 63 19 LYS N N 117.8630 . 1 141 64 20 LEU H H 7.8950 . 1 142 64 20 LEU HA H 4.1930 . 1 143 64 20 LEU HB2 H 1.7040 . 1 144 64 20 LEU HB3 H 1.7040 . 1 145 64 20 LEU C C 178.4590 . 1 146 64 20 LEU CA C 56.4430 . 1 147 64 20 LEU CB C 42.1610 . 1 148 64 20 LEU N N 119.6970 . 1 149 65 21 MET H H 7.9580 . 1 150 65 21 MET HA H 4.4720 . 1 151 65 21 MET HB2 H 2.1710 . 1 152 65 21 MET HB3 H 2.1710 . 1 153 65 21 MET HG2 H 2.6250 . 1 154 65 21 MET HG3 H 2.6250 . 1 155 65 21 MET C C 177.0530 . 1 156 65 21 MET CA C 55.8890 . 1 157 65 21 MET CB C 33.0100 . 1 158 65 21 MET N N 117.1840 . 1 159 66 22 GLY H H 8.1150 . 1 160 66 22 GLY HA2 H 4.0380 . 1 161 66 22 GLY HA3 H 4.0380 . 1 162 66 22 GLY C C 174.1370 . 1 163 66 22 GLY CA C 45.5900 . 1 164 66 22 GLY N N 108.6470 . 1 165 67 23 SER H H 8.1270 . 1 166 67 23 SER HA H 4.4720 . 1 167 67 23 SER HB2 H 4.1000 . 1 168 67 23 SER HB3 H 3.8770 . 1 169 67 23 SER C C 173.3000 . 1 170 67 23 SER CA C 58.1820 . 1 171 67 23 SER CB C 64.3890 . 1 172 67 23 SER N N 115.6220 . 1 173 68 24 ALA H H 7.9840 . 1 174 68 24 ALA HA H 4.2000 . 1 175 68 24 ALA CA C 54.1160 . 1 176 68 24 ALA CB C 20.2480 . 1 177 68 24 ALA N N 131.3510 . 1 stop_ save_