data_6699 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, 15N and heavy atoms Chemical Shift Assignments for La3+ monosubstituted calbindin D9k ; _BMRB_accession_number 6699 _BMRB_flat_file_name bmr6699.str _Entry_type original _Submission_date 2005-06-22 _Accession_date 2005-06-22 _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 Balayssac Stephane . . 2 Jimenez Beatriz . . 3 Piccioli Mario . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 159 "13C chemical shifts" 256 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-05-03 update author 'add concentration, etc.' 2006-04-27 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6697 'Tm 3+ substitute' stop_ save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Assignment Strategy for Fast Relaxing Signals: Complete Aminoacid Identification in Thulium Substituted Calbindin D(9K) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16518694 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Balayssac Stephane . . 2 Jimenez Beatriz . . 3 Piccioli Mario . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 34 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 63 _Page_last 73 _Year 2006 _Details . loop_ _Keyword NMR stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title ; Paramagnetism-based versus classical constraints: an analysis of the solution structure of Ca Ln calbindin D9k ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11727989 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bertini I. . . 2 Donaire A. . . 3 Jimenez B. . . 4 Luchinat C. . . 5 Parigi G. . . 6 Piccioli M. . . 7 Poggi L. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 21 _Journal_issue 2 _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 85 _Page_last 98 _Year 2001 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Calbindin D9k monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Calbindin D9k' $Calbindin_D9k 'CALCIUM (II) ION' $CA 'LANTHANUM (III) ION' $LA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Calbindin_D9k _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Calcium Protein' _Abbreviation_common 'Calbindin D9k' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; KSPEELKGIFEKYAAKEGDP NQLSKEELKLLLQTEFPSLL KGMSTLDELFEELDKNGDGE VSFEEFQVLVKKISQ ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 SER 3 PRO 4 GLU 5 GLU 6 LEU 7 LYS 8 GLY 9 ILE 10 PHE 11 GLU 12 LYS 13 TYR 14 ALA 15 ALA 16 LYS 17 GLU 18 GLY 19 ASP 20 PRO 21 ASN 22 GLN 23 LEU 24 SER 25 LYS 26 GLU 27 GLU 28 LEU 29 LYS 30 LEU 31 LEU 32 LEU 33 GLN 34 THR 35 GLU 36 PHE 37 PRO 38 SER 39 LEU 40 LEU 41 LYS 42 GLY 43 MET 44 SER 45 THR 46 LEU 47 ASP 48 GLU 49 LEU 50 PHE 51 GLU 52 GLU 53 LEU 54 ASP 55 LYS 56 ASN 57 GLY 58 ASP 59 GLY 60 GLU 61 VAL 62 SER 63 PHE 64 GLU 65 GLU 66 PHE 67 GLN 68 VAL 69 LEU 70 VAL 71 LYS 72 LYS 73 ILE 74 SER 75 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 15594 calbindin_in_presence_of_Yb3+ 100.00 75 100.00 100.00 3.86e-42 BMRB 16340 Calbindin_D9K 100.00 76 98.67 98.67 7.24e-41 BMRB 16758 calbindin 100.00 75 97.33 97.33 1.02e-39 BMRB 247 calbindin 100.00 76 98.67 98.67 8.25e-41 BMRB 325 calbindin 100.00 76 98.67 98.67 8.25e-41 BMRB 326 calbindin 100.00 76 98.67 98.67 7.24e-41 BMRB 327 calbindin 100.00 76 98.67 98.67 7.24e-41 BMRB 4581 calbindin_N56A 100.00 75 98.67 98.67 3.79e-41 BMRB 5207 F36G 100.00 76 98.67 98.67 7.24e-41 BMRB 6697 Calbindin_D9k 100.00 75 100.00 100.00 3.86e-42 BMRB 753 calbindin 100.00 76 98.67 98.67 7.24e-41 BMRB 939 calbindin 100.00 76 98.67 98.67 7.24e-41 BMRB 940 calbindin 100.00 76 98.67 98.67 7.24e-41 PDB 1B1G "Solvated Refinement Of Ca-Loaded Calbindin D9k" 100.00 75 98.67 98.67 9.25e-41 PDB 1BOC "The Solution Structures Of Mutant Calbindin D9k's, As Determined By Nmr, Show That The Calcium Binding Site Can Adopt Different" 100.00 76 97.33 97.33 9.62e-40 PDB 1CDN "Solution Structure Of (Cd2+)1-Calbindin D9k Reveals Details Of The Stepwise Structural Changes Along The Apo--> (Ca2+) Ii1--> (" 100.00 76 98.67 98.67 7.24e-41 PDB 1CLB "Determination Of The Solution Structure Of Apo Calbindin D9k By Nmr Spectroscopy" 100.00 76 98.67 98.67 7.24e-41 PDB 1D1O "Cooperativity In Ef-Hand Ca2+-Binding Proteins: Evidence Of Site-Site Communication From Binding-Induced Changes In Structure A" 100.00 75 98.67 98.67 3.79e-41 PDB 1HT9 "Domain Swapping Ef-Hands" 100.00 76 98.67 98.67 1.69e-41 PDB 1IG5 "Bovine Calbindin D9k Binding Mg2+" 100.00 75 98.67 98.67 9.05e-41 PDB 1IGV "Bovine Calbindin D9k Binding Mn2+" 100.00 75 98.67 98.67 9.05e-41 PDB 1KCY "Nmr Solution Structure Of Apo Calbindin D9k (F36g + P43m Mutant)" 100.00 75 98.67 98.67 7.52e-41 PDB 1KQV "Family Of Nmr Solution Structures Of Ca Ln Calbindin D9k" 100.00 79 100.00 100.00 2.37e-42 PDB 1KSM "Average Nmr Solution Structure Of Ca Ln Calbindin D9k" 100.00 79 100.00 100.00 2.37e-42 PDB 1N65 "Family Of Nmr Solution Structures Of Ca Ce Calbindin D9k In Denaturating Conditions" 100.00 75 100.00 100.00 3.86e-42 PDB 2BCA "High-Resolution Solution Structure Of Calcium-Loaded Calbindin D9k" 100.00 76 98.67 98.67 7.24e-41 PDB 2BCB "High-Resolution Solution Structure Of Calcium-Loaded Calbindin D9k" 100.00 75 98.67 98.67 9.25e-41 PDB 2MAZ "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Bovine Apo Calbindin" 100.00 75 100.00 100.00 3.86e-42 PDB 3ICB "The Refined Structure Of Vitamin D-Dependent Calcium- Binding Protein From Bovine Intestine. Molecular Details, Ion Binding, An" 100.00 75 98.67 98.67 9.05e-41 PDB 4ICB "Proline Cis-trans Isomers In Calbindin D9k Observed By X-ray Crystallography" 100.00 76 98.67 98.67 8.25e-41 GB AAA30420 "calcium-binding protein [Bos taurus]" 100.00 79 98.67 98.67 5.43e-41 GB AAA72542 "intestinal calcium binding protein (ICaBP), minor A form [synthetic construct]" 100.00 76 98.67 98.67 8.25e-41 GB AAI18481 "S100 calcium binding protein G [Bos taurus]" 100.00 79 98.67 98.67 5.43e-41 GB ADO85633 "calbindin D9K [Ovis aries]" 53.33 40 97.50 97.50 2.89e-08 PRF 0707237A:PDB=3ICB "protein,Ca binding" 100.00 75 98.67 98.67 9.05e-41 REF NP_776682 "protein S100-G [Bos taurus]" 100.00 79 98.67 98.67 5.43e-41 REF XP_004021986 "PREDICTED: protein S100-G [Ovis aries]" 100.00 79 98.67 98.67 5.43e-41 REF XP_005701114 "PREDICTED: protein S100-G [Capra hircus]" 100.00 79 98.67 98.67 5.43e-41 REF XP_005888771 "PREDICTED: protein S100-G [Bos mutus]" 100.00 79 98.67 98.67 5.43e-41 REF XP_005982038 "PREDICTED: protein S100-G [Pantholops hodgsonii]" 100.00 79 98.67 98.67 5.43e-41 SP P02633 "RecName: Full=Protein S100-G; AltName: Full=Calbindin-D9k; AltName: Full=S100 calcium-binding protein G; AltName: Full=Vitamin " 100.00 79 98.67 98.67 5.43e-41 TPG DAA12577 "TPA: protein S100-G [Bos taurus]" 100.00 79 98.67 98.67 5.43e-41 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _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 Aug 9 12:15:52 2011 ; 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_ save_LA _Saveframe_category ligand _Mol_type non-polymer _Name_common "LA (LANTHANUM (III) ION)" _BMRB_code . _PDB_code LA _Molecular_mass 138.905 _Mol_charge 3 _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 Aug 9 12:51:18 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons LA LA LA . 3 . ? 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 $Calbindin_D9k Cow 9913 Eukaryota Metazoa Bos taurus 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 $Calbindin_D9k 'recombinant technology' 'Eschericia Coli' . . . . 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 $Calbindin_D9k 1 mM '[U-95% 13C; U-98% 15N]' $CA 1 mM . $LA 1 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_900MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_700MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_400MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H,15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H,15N-HSQC _Sample_label $sample_1 save_ save_1H,13C-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H,13C-HSQC _Sample_label $sample_1 save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_1D_13C_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 13C' _Sample_label $sample_1 save_ save_13C-13C_COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-13C COSY' _Sample_label $sample_1 save_ save_CACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name CACO _Sample_label $sample_1 save_ save_CBCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACO _Sample_label $sample_1 save_ save_CON_10 _Saveframe_category NMR_applied_experiment _Experiment_name CON _Sample_label $sample_1 save_ save_1D_15N_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 15N' _Sample_label $sample_1 save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.01 pH temperature 300 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 H2O H 1 protons ppm 0.00 external direct . . . DSS C 13 'methyl protons' ppm 0.00 internal direct . . . 'liquid NH3' N 15 nitrogen ppm 0.00 external direct . . . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H,15N-HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Calbindin D9k' _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 1 LYS HA H 4.531 0.05 1 2 1 1 LYS C C 172.827 0.2 1 3 1 1 LYS CA C 52.854 0.2 1 4 1 1 LYS CB C 31.409 0.2 1 5 2 2 SER H H 9.015 0.05 1 6 2 2 SER HA H 4.737 0.05 1 7 2 2 SER C C 170.528 0.2 1 8 2 2 SER CA C 53.711 0.2 1 9 2 2 SER CB C 60.833 0.2 1 10 2 2 SER N N 119.420 0.2 1 11 3 3 PRO HA H 4.242 0.05 1 12 3 3 PRO C C 176.835 0.2 1 13 3 3 PRO CA C 63.224 0.2 1 14 3 3 PRO CB C 28.948 0.2 1 15 4 4 GLU H H 8.716 0.05 1 16 4 4 GLU HA H 3.996 0.05 1 17 4 4 GLU C C 177.030 0.2 1 18 4 4 GLU CA C 57.202 0.2 1 19 4 4 GLU CB C 25.949 0.2 1 20 4 4 GLU CG C 33.881 0.2 1 21 4 4 GLU CD C 181.413 0.2 1 22 4 4 GLU N N 117.849 0.2 1 23 5 5 GLU H H 8.030 0.05 1 24 5 5 GLU HA H 4.084 0.05 1 25 5 5 GLU C C 177.305 0.2 1 26 5 5 GLU CA C 55.993 0.2 1 27 5 5 GLU CB C 27.420 0.2 1 28 5 5 GLU CG C 34.560 0.2 1 29 5 5 GLU CD C 180.693 0.2 1 30 5 5 GLU N N 121.922 0.2 1 31 6 6 LEU H H 8.490 0.05 1 32 6 6 LEU HA H 4.192 0.05 1 33 6 6 LEU C C 175.721 0.2 1 34 6 6 LEU CA C 55.166 0.2 1 35 6 6 LEU CB C 39.106 0.2 1 36 6 6 LEU N N 120.239 0.2 1 37 7 7 LYS H H 8.205 0.05 1 38 7 7 LYS HA H 3.873 0.05 1 39 7 7 LYS C C 175.227 0.2 1 40 7 7 LYS CA C 57.098 0.2 1 41 7 7 LYS CB C 29.307 0.2 1 42 7 7 LYS N N 121.090 0.2 1 43 8 8 GLY H H 7.839 0.05 1 44 8 8 GLY HA2 H 3.840 0.05 1 45 8 8 GLY HA3 H 3.840 0.05 1 46 8 8 GLY C C 174.412 0.2 1 47 8 8 GLY CA C 44.279 0.2 1 48 8 8 GLY N N 105.330 0.2 1 49 9 9 ILE H H 7.985 0.05 1 50 9 9 ILE HA H 3.812 0.05 1 51 9 9 ILE C C 174.021 0.2 1 52 9 9 ILE CA C 62.751 0.2 1 53 9 9 ILE CB C 35.842 0.2 1 54 9 9 ILE N N 122.679 0.2 1 55 10 10 PHE H H 8.372 0.05 1 56 10 10 PHE HA H 3.416 0.05 1 57 10 10 PHE C C 173.669 0.2 1 58 10 10 PHE CA C 60.084 0.2 1 59 10 10 PHE CB C 36.476 0.2 1 60 10 10 PHE N N 120.084 0.2 1 61 11 11 GLU H H 8.471 0.05 1 62 11 11 GLU HA H 3.669 0.05 1 63 11 11 GLU C C 176.402 0.2 1 64 11 11 GLU CA C 56.300 0.2 1 65 11 11 GLU CB C 26.620 0.2 1 66 11 11 GLU CG C 34.133 0.2 1 67 11 11 GLU CD C 180.280 0.2 1 68 11 11 GLU N N 115.077 0.2 1 69 12 12 LYS H H 7.648 0.05 1 70 12 12 LYS HA H 3.881 0.05 1 71 12 12 LYS C C 175.310 0.2 1 72 12 12 LYS CA C 56.204 0.2 1 73 12 12 LYS CB C 29.334 0.2 1 74 12 12 LYS N N 118.817 0.2 1 75 13 13 TYR H H 7.165 0.05 1 76 13 13 TYR HA H 3.945 0.05 1 77 13 13 TYR C C 173.768 0.2 1 78 13 13 TYR CA C 58.481 0.2 1 79 13 13 TYR CB C 36.913 0.2 1 80 13 13 TYR N N 114.664 0.2 1 81 14 14 ALA H H 8.365 0.05 1 82 14 14 ALA HA H 3.789 0.05 1 83 14 14 ALA C C 176.403 0.2 1 84 14 14 ALA CA C 51.182 0.2 1 85 14 14 ALA CB C 14.840 0.2 1 86 14 14 ALA N N 119.319 0.2 1 87 15 15 ALA H H 6.833 0.05 1 88 15 15 ALA HA H 4.169 0.05 1 89 15 15 ALA C C 174.887 0.2 1 90 15 15 ALA CA C 49.623 0.2 1 91 15 15 ALA CB C 16.102 0.2 1 92 15 15 ALA N N 117.091 0.2 1 93 16 16 LYS H H 7.115 0.05 1 94 16 16 LYS HA H 3.785 0.05 1 95 16 16 LYS C C 174.420 0.2 1 96 16 16 LYS CA C 57.120 0.2 1 97 16 16 LYS N N 119.964 0.2 1 98 17 17 GLU H H 9.596 0.05 1 99 17 17 GLU HA H 4.627 0.05 1 100 17 17 GLU C C 173.433 0.2 1 101 17 17 GLU CA C 51.243 0.2 1 102 17 17 GLU CB C 30.178 0.2 1 103 17 17 GLU CG C 32.071 0.2 1 104 17 17 GLU CD C 181.291 0.2 1 105 17 17 GLU N N 116.038 0.2 1 106 18 18 GLY H H 8.913 0.05 1 107 18 18 GLY HA2 H 3.802 0.05 1 108 18 18 GLY HA3 H 3.607 0.05 1 109 18 18 GLY C C 170.988 0.2 1 110 18 18 GLY CA C 43.101 0.2 1 111 18 18 GLY N N 113.038 0.2 1 112 19 19 ASP H H 8.526 0.05 1 113 19 19 ASP HA H 4.635 0.05 1 114 19 19 ASP C C 174.748 0.2 1 115 19 19 ASP CA C 49.312 0.2 1 116 19 19 ASP CB C 38.681 0.2 1 117 19 19 ASP CG C 176.877 0.2 1 118 19 19 ASP N N 127.397 0.2 1 119 20 20 PRO HA H 4.841 0.05 1 120 20 20 PRO C C 171.934 0.2 1 121 20 20 PRO CA C 61.133 0.2 1 122 20 20 PRO CB C 28.345 0.2 1 123 21 21 ASN H H 9.065 0.05 1 124 21 21 ASN HA H 4.968 0.05 1 125 21 21 ASN HD21 H 6.917 0.05 1 126 21 21 ASN HD22 H 7.932 0.05 1 127 21 21 ASN C C 170.811 0.2 1 128 21 21 ASN CA C 49.385 0.2 1 129 21 21 ASN CB C 37.426 0.2 1 130 21 21 ASN CG C 175.206 0.2 1 131 21 21 ASN N N 116.235 0.2 1 132 21 21 ASN ND2 N 114.855 0.2 1 133 22 22 GLN H H 7.079 0.05 1 134 22 22 GLN HA H 4.859 0.05 1 135 22 22 GLN HE21 H 6.189 0.05 1 136 22 22 GLN HE22 H 7.341 0.05 1 137 22 22 GLN C C 172.177 0.2 1 138 22 22 GLN CA C 51.209 0.2 1 139 22 22 GLN CB C 31.069 0.2 1 140 22 22 GLN CG C 29.405 0.2 1 141 22 22 GLN CD C 175.799 0.2 1 142 22 22 GLN N N 114.724 0.2 1 143 22 22 GLN NE2 N 108.359 0.2 1 144 23 23 LEU H H 9.605 0.05 1 145 23 23 LEU HA H 5.351 0.05 1 146 23 23 LEU C C 174.246 0.2 1 147 23 23 LEU CA C 50.597 0.2 1 148 23 23 LEU CB C 41.413 0.2 1 149 23 23 LEU N N 126.633 0.2 1 150 24 24 SER H H 10.070 0.05 1 151 24 24 SER HA H 4.859 0.05 1 152 24 24 SER C C 172.390 0.2 1 153 24 24 SER CA C 53.498 0.2 1 154 24 24 SER CB C 63.011 0.2 1 155 24 24 SER N N 122.054 0.2 1 156 25 25 LYS H H 8.701 0.05 1 157 25 25 LYS HA H 3.377 0.05 1 158 25 25 LYS C C 175.371 0.2 1 159 25 25 LYS CA C 58.535 0.2 1 160 25 25 LYS CB C 28.146 0.2 1 161 25 25 LYS N N 122.333 0.2 1 162 26 26 GLU H H 8.042 0.05 1 163 26 26 GLU HA H 3.880 0.05 1 164 26 26 GLU C C 176.977 0.2 1 165 26 26 GLU CA C 56.322 0.2 1 166 26 26 GLU CB C 26.381 0.2 1 167 26 26 GLU CG C 33.312 0.2 1 168 26 26 GLU CD C 182.295 0.2 1 169 26 26 GLU N N 117.466 0.2 1 170 27 27 GLU H H 7.628 0.05 1 171 27 27 GLU HA H 3.911 0.05 1 172 27 27 GLU C C 176.182 0.2 1 173 27 27 GLU CA C 56.538 0.2 1 174 27 27 GLU CB C 27.647 0.2 1 175 27 27 GLU CG C 34.144 0.2 1 176 27 27 GLU CD C 182.563 0.2 1 177 27 27 GLU N N 119.783 0.2 1 178 28 28 LEU H H 8.650 0.05 1 179 28 28 LEU HA H 3.990 0.05 1 180 28 28 LEU C C 174.879 0.2 1 181 28 28 LEU CA C 54.868 0.2 1 182 28 28 LEU N N 119.211 0.2 1 183 29 29 LYS H H 8.338 0.05 1 184 29 29 LYS HA H 3.569 0.05 1 185 29 29 LYS C C 174.893 0.2 1 186 29 29 LYS CA C 57.831 0.2 1 187 29 29 LYS CB C 29.026 0.2 1 188 29 29 LYS N N 119.876 0.2 1 189 30 30 LEU H H 7.467 0.05 1 190 30 30 LEU HA H 4.068 0.05 1 191 30 30 LEU C C 176.222 0.2 1 192 30 30 LEU CA C 54.896 0.2 1 193 30 30 LEU CB C 39.100 0.2 1 194 30 30 LEU N N 118.077 0.2 1 195 31 31 LEU H H 8.017 0.05 1 196 31 31 LEU HA H 2.140 0.05 1 197 31 31 LEU C C 176.638 0.2 1 198 31 31 LEU CA C 56.192 0.2 1 199 31 31 LEU CB C 39.765 0.2 1 200 31 31 LEU N N 123.987 0.2 1 201 32 32 LEU H H 8.749 0.05 1 202 32 32 LEU HA H 3.785 0.05 1 203 32 32 LEU C C 175.838 0.2 1 204 32 32 LEU CA C 55.917 0.2 1 205 32 32 LEU CB C 38.791 0.2 1 206 32 32 LEU N N 119.892 0.2 1 207 33 33 GLN H H 8.459 0.05 1 208 33 33 GLN HA H 3.754 0.05 1 209 33 33 GLN HE21 H 6.712 0.05 1 210 33 33 GLN HE22 H 7.287 0.05 1 211 33 33 GLN C C 174.683 0.2 1 212 33 33 GLN CA C 56.001 0.2 1 213 33 33 GLN CB C 26.165 0.2 1 214 33 33 GLN CG C 31.658 0.2 1 215 33 33 GLN CD C 177.308 0.2 1 216 33 33 GLN N N 114.281 0.2 1 217 33 33 GLN NE2 N 110.478 0.2 1 218 34 34 THR H H 7.486 0.05 1 219 34 34 THR HA H 3.983 0.05 1 220 34 34 THR C C 172.783 0.2 1 221 34 34 THR CA C 62.774 0.2 1 222 34 34 THR CB C 67.019 0.2 1 223 34 34 THR N N 110.638 0.2 1 224 35 35 GLU H H 8.341 0.05 1 225 35 35 GLU HA H 4.108 0.05 1 226 35 35 GLU C C 174.108 0.2 1 227 35 35 GLU CA C 53.712 0.2 1 228 35 35 GLU CB C 27.465 0.2 1 229 35 35 GLU CG C 31.430 0.2 1 230 35 35 GLU CD C 178.564 0.2 1 231 35 35 GLU N N 115.946 0.2 1 232 36 36 PHE H H 7.755 0.05 1 233 36 36 PHE HA H 5.135 0.05 1 234 36 36 PHE C C 170.714 0.2 1 235 36 36 PHE CA C 52.076 0.2 1 236 36 36 PHE CB C 38.281 0.2 1 237 36 36 PHE N N 114.597 0.2 1 238 37 37 PRO HA H 4.101 0.05 1 239 37 37 PRO C C 176.888 0.2 1 240 37 37 PRO CA C 62.684 0.2 1 241 37 37 PRO CB C 28.247 0.2 1 242 38 38 SER H H 8.345 0.05 1 243 38 38 SER HA H 4.175 0.05 1 244 38 38 SER C C 173.599 0.2 1 245 38 38 SER CA C 57.656 0.2 1 246 38 38 SER CB C 59.876 0.2 1 247 38 38 SER N N 113.620 0.2 1 248 39 39 LEU H H 7.869 0.05 1 249 39 39 LEU HA H 4.099 0.05 1 250 39 39 LEU C C 175.466 0.2 1 251 39 39 LEU CA C 54.167 0.2 1 252 39 39 LEU CB C 39.208 0.2 1 253 39 39 LEU N N 122.378 0.2 1 254 40 40 LEU H H 7.631 0.05 1 255 40 40 LEU HA H 4.289 0.05 1 256 40 40 LEU C C 174.299 0.2 1 257 40 40 LEU CA C 51.903 0.2 1 258 40 40 LEU CB C 38.574 0.2 1 259 40 40 LEU N N 116.843 0.2 1 260 41 41 LYS H H 7.376 0.05 1 261 41 41 LYS HA H 4.276 0.05 1 262 41 41 LYS C C 174.057 0.2 1 263 41 41 LYS CA C 53.655 0.2 1 264 41 41 LYS CB C 29.542 0.2 1 265 41 41 LYS N N 120.218 0.2 1 266 42 42 GLY H H 8.011 0.05 1 267 42 42 GLY HA2 H 4.003 0.05 1 268 42 42 GLY HA3 H 3.899 0.05 1 269 42 42 GLY C C 171.713 0.2 1 270 42 42 GLY CA C 42.208 0.2 1 271 42 42 GLY N N 108.903 0.2 1 272 43 43 MET H H 8.288 0.05 1 273 43 43 MET HA H 4.367 0.05 1 274 43 43 MET C C 174.224 0.2 1 275 43 43 MET CA C 53.523 0.2 1 276 43 43 MET CB C 29.928 0.2 1 277 43 43 MET N N 120.092 0.2 1 278 44 44 SER H H 8.212 0.05 1 279 44 44 SER HA H 4.545 0.05 1 280 44 44 SER C C 171.969 0.2 1 281 44 44 SER CA C 56.033 0.2 1 282 44 44 SER CB C 60.750 0.2 1 283 44 44 SER N N 115.497 0.2 1 284 45 45 THR H H 7.940 0.05 1 285 45 45 THR HA H 4.335 0.05 1 286 45 45 THR C C 172.439 0.2 1 287 45 45 THR CA C 58.833 0.2 1 288 45 45 THR CB C 68.075 0.2 1 289 45 45 THR N N 113.423 0.2 1 290 46 46 LEU H H 8.595 0.05 1 291 46 46 LEU HA H 3.934 0.05 1 292 46 46 LEU C C 175.331 0.2 1 293 46 46 LEU CA C 55.009 0.2 1 294 46 46 LEU CB C 38.396 0.2 1 295 46 46 LEU N N 122.679 0.2 1 296 47 47 ASP H H 8.123 0.05 1 297 47 47 ASP HA H 4.097 0.05 1 298 47 47 ASP C C 175.941 0.2 1 299 47 47 ASP CA C 55.288 0.2 1 300 47 47 ASP CB C 37.466 0.2 1 301 47 47 ASP CG C 177.076 0.2 1 302 47 47 ASP N N 117.136 0.2 1 303 48 48 GLU H H 7.675 0.05 1 304 48 48 GLU HA H 4.040 0.05 1 305 48 48 GLU C C 176.689 0.2 1 306 48 48 GLU CA C 56.057 0.2 1 307 48 48 GLU CB C 26.301 0.2 1 308 48 48 GLU CG C 33.901 0.2 1 309 48 48 GLU CD C 181.181 0.2 1 310 48 48 GLU N N 118.924 0.2 1 311 49 49 LEU H H 8.302 0.05 1 312 49 49 LEU HA H 4.124 0.05 1 313 49 49 LEU C C 175.654 0.2 1 314 49 49 LEU CA C 54.862 0.2 1 315 49 49 LEU CB C 39.099 0.2 1 316 49 49 LEU N N 121.922 0.2 1 317 50 50 PHE H H 8.850 0.05 1 318 50 50 PHE HA H 3.587 0.05 1 319 50 50 PHE C C 173.751 0.2 1 320 50 50 PHE CA C 60.648 0.2 1 321 50 50 PHE CB C 36.129 0.2 1 322 50 50 PHE N N 119.274 0.2 1 323 51 51 GLU H H 7.720 0.05 1 324 51 51 GLU HA H 3.931 0.05 1 325 51 51 GLU C C 175.433 0.2 1 326 51 51 GLU CA C 56.032 0.2 1 327 51 51 GLU CB C 26.310 0.2 1 328 51 51 GLU CG C 33.496 0.2 1 329 51 51 GLU CD C 182.759 0.2 1 330 51 51 GLU N N 115.946 0.2 1 331 52 52 GLU H H 7.637 0.05 1 332 52 52 GLU HA H 3.817 0.05 1 333 52 52 GLU C C 175.325 0.2 1 334 52 52 GLU CA C 55.743 0.2 1 335 52 52 GLU CB C 26.460 0.2 1 336 52 52 GLU CG C 32.897 0.2 1 337 52 52 GLU CD C 180.242 0.2 1 338 52 52 GLU N N 118.231 0.2 1 339 53 53 LEU H H 7.774 0.05 1 340 53 53 LEU HA H 4.122 0.05 1 341 53 53 LEU C C 176.689 0.2 1 342 53 53 LEU CA C 52.836 0.2 1 343 53 53 LEU CB C 40.574 0.2 1 344 53 53 LEU N N 115.348 0.2 1 345 54 54 ASP H H 8.170 0.05 1 346 54 54 ASP HA H 4.505 0.05 1 347 54 54 ASP C C 174.578 0.2 1 348 54 54 ASP CA C 49.502 0.2 1 349 54 54 ASP CB C 35.674 0.2 1 350 54 54 ASP CG C 176.256 0.2 1 351 54 54 ASP N N 118.434 0.2 1 352 55 55 LYS H H 7.508 0.05 1 353 55 55 LYS HA H 3.985 0.05 1 354 55 55 LYS C C 174.400 0.2 1 355 55 55 LYS CA C 55.849 0.2 1 356 55 55 LYS CB C 29.846 0.2 1 357 55 55 LYS N N 123.082 0.2 1 358 56 56 ASN H H 7.743 0.05 1 359 56 56 ASN HA H 4.804 0.05 1 360 56 56 ASN HD21 H 7.686 0.05 1 361 56 56 ASN HD22 H 8.398 0.05 1 362 56 56 ASN C C 173.648 0.2 1 363 56 56 ASN CA C 48.809 0.2 1 364 56 56 ASN CB C 39.477 0.2 1 365 56 56 ASN CG C 177.051 0.2 1 366 56 56 ASN N N 112.044 0.2 1 367 56 56 ASN ND2 N 120.953 0.2 1 368 57 57 GLY H H 7.547 0.05 1 369 57 57 GLY C C 172.071 0.2 1 370 57 57 GLY CA C 45.274 0.2 1 371 57 57 GLY N N 108.560 0.2 1 372 58 58 ASP H H 7.494 0.05 1 373 58 58 ASP HA H 4.621 0.05 1 374 58 58 ASP C C 174.996 0.2 1 375 58 58 ASP CA C 50.833 0.2 1 376 58 58 ASP CB C 37.847 0.2 1 377 58 58 ASP CG C 182.759 0.2 1 378 58 58 ASP N N 116.689 0.2 1 379 59 59 GLY H H 9.785 0.05 1 380 59 59 GLY C C 170.828 0.2 1 381 59 59 GLY CA C 42.858 0.2 1 382 59 59 GLY N N 111.218 0.2 1 383 60 60 GLU H H 8.414 0.05 1 384 60 60 GLU HA H 5.164 0.05 1 385 60 60 GLU C C 173.542 0.2 1 386 60 60 GLU CA C 51.861 0.2 1 387 60 60 GLU CB C 31.830 0.2 1 388 60 60 GLU CG C 33.501 0.2 1 389 60 60 GLU CD C 179.749 0.2 1 390 60 60 GLU N N 118.677 0.2 1 391 61 61 VAL H H 10.045 0.05 1 392 61 61 VAL HA H 4.777 0.05 1 393 61 61 VAL C C 171.465 0.2 1 394 61 61 VAL CA C 59.044 0.2 1 395 61 61 VAL CB C 30.686 0.2 1 396 61 61 VAL N N 129.713 0.2 1 397 62 62 SER H H 9.599 0.05 1 398 62 62 SER HA H 4.780 0.05 1 399 62 62 SER C C 172.362 0.2 1 400 62 62 SER CA C 54.378 0.2 1 401 62 62 SER CB C 63.836 0.2 1 402 62 62 SER N N 126.811 0.2 1 403 63 63 PHE H H 9.479 0.05 1 404 63 63 PHE HA H 3.151 0.05 1 405 63 63 PHE C C 174.736 0.2 1 406 63 63 PHE CA C 58.837 0.2 1 407 63 63 PHE N N 123.123 0.2 1 408 64 64 GLU H H 8.370 0.05 1 409 64 64 GLU HA H 3.738 0.05 1 410 64 64 GLU C C 177.674 0.2 1 411 64 64 GLU CA C 57.162 0.2 1 412 64 64 GLU CB C 26.443 0.2 1 413 64 64 GLU CG C 33.040 0.2 1 414 64 64 GLU CD C 180.791 0.2 1 415 64 64 GLU N N 118.063 0.2 1 416 65 65 GLU H H 7.869 0.05 1 417 65 65 GLU HA H 4.008 0.05 1 418 65 65 GLU C C 176.392 0.2 1 419 65 65 GLU CA C 55.658 0.2 1 420 65 65 GLU CB C 26.667 0.2 1 421 65 65 GLU CG C 35.896 0.2 1 422 65 65 GLU CD C 188.007 0.2 1 423 65 65 GLU N N 120.177 0.2 1 424 66 66 PHE H H 8.738 0.05 1 425 66 66 PHE HA H 3.898 0.05 1 426 66 66 PHE C C 173.680 0.2 1 427 66 66 PHE CA C 57.236 0.2 1 428 66 66 PHE CB C 36.130 0.2 1 429 66 66 PHE N N 119.787 0.2 1 430 67 67 GLN H H 7.530 0.05 1 431 67 67 GLN HA H 3.369 0.05 1 432 67 67 GLN HE21 H 5.888 0.05 1 433 67 67 GLN HE22 H 6.093 0.05 1 434 67 67 GLN C C 174.534 0.2 1 435 67 67 GLN CA C 55.214 0.2 1 436 67 67 GLN CB C 25.024 0.2 1 437 67 67 GLN CG C 30.684 0.2 1 438 67 67 GLN CD C 176.591 0.2 1 439 67 67 GLN N N 115.288 0.2 1 440 67 67 GLN NE2 N 111.487 0.2 1 441 68 68 VAL H H 6.924 0.05 1 442 68 68 VAL HA H 3.521 0.05 1 443 68 68 VAL C C 175.041 0.2 1 444 68 68 VAL CA C 62.508 0.2 1 445 68 68 VAL CB C 30.261 0.2 1 446 68 68 VAL N N 117.132 0.2 1 447 69 69 LEU H H 7.173 0.05 1 448 69 69 LEU HA H 3.690 0.05 1 449 69 69 LEU C C 175.112 0.2 1 450 69 69 LEU CA C 54.006 0.2 1 451 69 69 LEU CB C 38.581 0.2 1 452 69 69 LEU N N 120.366 0.2 1 453 70 70 VAL H H 6.888 0.05 1 454 70 70 VAL HA H 3.094 0.05 1 455 70 70 VAL C C 174.854 0.2 1 456 70 70 VAL CA C 63.092 0.2 1 457 70 70 VAL CB C 28.277 0.2 1 458 70 70 VAL N N 115.643 0.2 1 459 71 71 LYS H H 7.336 0.05 1 460 71 71 LYS HA H 3.922 0.05 1 461 71 71 LYS C C 175.153 0.2 1 462 71 71 LYS CA C 55.701 0.2 1 463 71 71 LYS CB C 29.201 0.2 1 464 71 71 LYS N N 118.003 0.2 1 465 72 72 LYS H H 7.402 0.05 1 466 72 72 LYS HA H 4.054 0.05 1 467 72 72 LYS C C 175.015 0.2 1 468 72 72 LYS CA C 54.898 0.2 1 469 72 72 LYS N N 116.850 0.2 1 470 73 73 ILE H H 7.293 0.05 1 471 73 73 ILE HA H 3.952 0.05 1 472 73 73 ILE C C 173.361 0.2 1 473 73 73 ILE CA C 59.271 0.2 1 474 73 73 ILE CB C 35.360 0.2 1 475 73 73 ILE N N 114.369 0.2 1 476 74 74 SER H H 7.712 0.05 1 477 74 74 SER HA H 4.419 0.05 1 478 74 74 SER C C 170.577 0.2 1 479 74 74 SER CA C 55.787 0.2 1 480 74 74 SER CB C 60.995 0.2 1 481 74 74 SER N N 117.346 0.2 1 482 75 75 GLN H H 7.605 0.05 1 483 75 75 GLN HA H 3.648 0.05 1 484 75 75 GLN HE21 H 6.718 0.05 1 485 75 75 GLN HE22 H 7.439 0.05 1 486 75 75 GLN C C 177.615 0.2 1 487 75 75 GLN CA C 54.875 0.2 1 488 75 75 GLN CB C 27.423 0.2 1 489 75 75 GLN CG C 31.912 0.2 1 490 75 75 GLN CD C 178.229 0.2 1 491 75 75 GLN N N 126.189 0.2 1 492 75 75 GLN NE2 N 112.070 0.2 1 stop_ save_