data_15594 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Rapid Measurement of Pseudocontact Shifts in Paramagnetic Proteins by GFT NMR Spectroscopy ; _BMRB_accession_number 15594 _BMRB_flat_file_name bmr15594.str _Entry_type original _Submission_date 2007-12-13 _Accession_date 2007-12-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'This deposition contains all assignments of calbindin with Yb3+.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barnwal 'Ravi Pratap' . . 2 Rout 'Ashok K' . . 3 Chary 'Kandala VR' . . 4 Atreya HS . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 89 "13C chemical shifts" 113 "15N chemical shifts" 52 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-03-12 update author 'update residue 34 as THR' 2008-02-11 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6699 'La3+ monosubstituted calbindin D9k' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Rapid Measurement of Pseudocontact Shifts in Paramagnetic Proteins by GFT NMR Spectroscopy' _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 Barnwal 'Ravi Pratap' . . 2 Rout 'Ashok K' . . 3 Chary 'Kandala VR' . . 4 Atreya HS . . stop_ _Journal_abbreviation 'Open Mag. Res. J.' _Journal_name_full 'The Open Magnetic Resonance Journal' _Journal_volume 1 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16 _Page_last 28 _Year 2008 _Details . loop_ _Keyword 'GFT NMR' 'pseudo-contact shifts' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'calbindin with Yb3+' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'sub unit 1' $calbindin_in_presence_of_Yb3+ CA $CA YB $YB 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_calbindin_in_presence_of_Yb3+ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common calbindin_in_presence_of_Yb3+ _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 2015-02-06 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 16340 Calbindin_D9K 100.00 76 98.67 98.67 7.90e-41 BMRB 16758 calbindin 100.00 75 97.33 97.33 1.12e-39 BMRB 247 calbindin 100.00 76 98.67 98.67 9.00e-41 BMRB 325 calbindin 100.00 76 98.67 98.67 9.00e-41 BMRB 326 calbindin 100.00 76 98.67 98.67 7.90e-41 BMRB 327 calbindin 100.00 76 98.67 98.67 7.90e-41 BMRB 4581 "CALBINDIN D9K" 100.00 75 98.67 98.67 4.14e-41 PDB 1B1G "Solvated Refinement Of Ca-Loaded Calbindin D9k" 100.00 75 98.67 98.67 1.01e-40 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 1.05e-39 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 7.90e-41 PDB 1CLB "Determination Of The Solution Structure Of Apo Calbindin D9k By Nmr Spectroscopy" 100.00 76 98.67 98.67 7.90e-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 4.14e-41 PDB 1HT9 "Domain Swapping Ef-Hands" 100.00 76 98.67 98.67 1.84e-41 PDB 1IG5 "Bovine Calbindin D9k Binding Mg2+" 100.00 75 98.67 98.67 9.88e-41 PDB 1IGV "Bovine Calbindin D9k Binding Mn2+" 100.00 75 98.67 98.67 9.88e-41 PDB 1KCY "Nmr Solution Structure Of Apo Calbindin D9k (F36g + P43m Mutant)" 100.00 75 98.67 98.67 8.21e-41 PDB 1KQV "Family Of Nmr Solution Structures Of Ca Ln Calbindin D9k" 100.00 79 100.00 100.00 2.59e-42 PDB 1KSM "Average Nmr Solution Structure Of Ca Ln Calbindin D9k" 100.00 79 100.00 100.00 2.59e-42 PDB 1N65 "Family Of Nmr Solution Structures Of Ca Ce Calbindin D9k In Denaturating Conditions" 100.00 75 100.00 100.00 4.22e-42 PDB 2BCA "High-Resolution Solution Structure Of Calcium-Loaded Calbindin D9k" 100.00 76 98.67 98.67 7.90e-41 PDB 2BCB "High-Resolution Solution Structure Of Calcium-Loaded Calbindin D9k" 100.00 75 98.67 98.67 1.01e-40 PDB 2MAZ "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Bovine Apo Calbindin" 100.00 75 100.00 100.00 4.22e-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 9.88e-41 PDB 4ICB "Proline Cis-trans Isomers In Calbindin D9k Observed By X-ray Crystallography" 100.00 76 98.67 98.67 9.00e-41 GB AAA30420 "calcium-binding protein [Bos taurus]" 100.00 79 98.67 98.67 5.93e-41 GB AAA72542 "intestinal calcium binding protein (ICaBP), minor A form [synthetic construct]" 100.00 76 98.67 98.67 9.00e-41 GB AAI18481 "S100 calcium binding protein G [Bos taurus]" 100.00 79 98.67 98.67 5.93e-41 GB ADO85633 "calbindin D9K [Ovis aries]" 53.33 40 97.50 97.50 3.16e-08 PRF 0707237A:PDB=3ICB "protein,Ca binding" 100.00 75 98.67 98.67 9.88e-41 REF NP_776682 "protein S100-G [Bos taurus]" 100.00 79 98.67 98.67 5.93e-41 REF XP_004021986 "PREDICTED: protein S100-G [Ovis aries]" 100.00 79 98.67 98.67 5.93e-41 REF XP_005701114 "PREDICTED: protein S100-G [Capra hircus]" 100.00 79 98.67 98.67 5.93e-41 REF XP_005888771 "PREDICTED: protein S100-G [Bos mutus]" 100.00 79 98.67 98.67 5.93e-41 REF XP_005982038 "PREDICTED: protein S100-G [Pantholops hodgsonii]" 100.00 79 98.67 98.67 5.93e-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 5.93e-41 TPG DAA12577 "TPA: protein S100-G [Bos taurus]" 100.00 79 98.67 98.67 5.93e-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 Mon Aug 20 19:28:44 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA N 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_YB _Saveframe_category ligand _Mol_type non-polymer _Name_common "YB (YTTERBIUM (III) ION)" _BMRB_code . _PDB_code YB _Molecular_mass 173.040 _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 21 03:44:53 2007 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons YB YB YB N 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_in_presence_of_Yb3+ 'E. coli' 562 Bacteria . Escherichia coli 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_in_presence_of_Yb3+ 'recombinant technology' . Escherichia coli . NA 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_in_presence_of_Yb3+ 1.6 mM '[U-98% 13C; U-98% 15N]' D2O 10 % '[U-100% 2H]' H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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 $sample_1 save_ save_GFT_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT HNCO' _Sample_label $sample_1 save_ save_GFT_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT HN(CO)CA' _Sample_label $sample_1 save_ save_GFT_CB(CACO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT CB(CACO)NH' _Sample_label $sample_1 save_ save_GFT_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT HNHA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' 'GFT HNCO' 'GFT HN(CO)CA' 'GFT CB(CACO)NH' 'GFT HNHA' 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 'sub unit 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 LYS H H 8.75 0.05 1 2 1 1 LYS C C 173.78 0.05 1 3 1 1 LYS CA C 54.99 0.05 1 4 1 1 LYS CB C 34.47 0.05 1 5 1 1 LYS N N 123.83 0.05 1 6 2 2 SER H H 9.01 0.05 1 7 2 2 SER HA H 4.68 0.05 1 8 2 2 SER N N 119.39 0.05 1 9 3 3 PRO C C 177.63 0.05 1 10 3 3 PRO CA C 65 0.05 1 11 3 3 PRO CB C 31.79 0.05 1 12 4 4 GLU H H 8.60 0.05 1 13 4 4 GLU HA H 3.90 0.05 1 14 4 4 GLU C C 177.91 0.05 1 15 4 4 GLU CB C 28.98 0.05 1 16 4 4 GLU N N 117.75 0.05 1 17 5 5 GLU H H 7.98 0.05 1 18 5 5 GLU HA H 4.17 0.05 1 19 5 5 GLU C C 178.29 0.05 1 20 5 5 GLU CA C 58.14 0.05 1 21 5 5 GLU CB C 30.45 0.05 1 22 5 5 GLU N N 121.89 0.05 1 23 6 6 LEU H H 8.45 0.05 1 24 6 6 LEU HA H 4.31 0.05 1 25 6 6 LEU C C 176.66 0.05 1 26 6 6 LEU CA C 57.31 0.05 1 27 6 6 LEU CB C 42.09 0.05 1 28 6 6 LEU N N 120.25 0.05 1 29 7 7 LYS H H 8.10 0.05 1 30 7 7 LYS HA H 3.76 0.05 1 31 7 7 LYS C C 176.16 0.05 1 32 7 7 LYS CA C 59.11 0.05 1 33 7 7 LYS CB C 32.11 0.05 1 34 7 7 LYS N N 120.96 0.05 1 35 8 8 GLY H H 7.86 0.05 1 36 8 8 GLY HA2 H 3.97 0.05 1 37 8 8 GLY HA3 H 3.97 0.05 1 38 8 8 GLY C C 175.52 0.05 1 39 8 8 GLY CA C 46.49 0.05 1 40 8 8 GLY N N 105.43 0.05 1 41 9 9 ILE H H 8.13 0.05 1 42 9 9 ILE HA H 4.14 0.05 1 43 9 9 ILE C C 175.32 0.05 1 44 9 9 ILE CA C 65.01 0.05 1 45 9 9 ILE CB C 39.04 0.05 1 46 9 9 ILE N N 122.87 0.05 1 47 10 10 PHE H H 8.59 0.05 1 48 10 10 PHE HA H 4.47 0.05 1 49 10 10 PHE C C 175.01 0.05 1 50 10 10 PHE CA C 62.47 0.05 1 51 10 10 PHE CB C 39.67 0.05 1 52 10 10 PHE N N 120.43 0.05 1 53 11 11 GLU H H 8.60 0.05 1 54 11 11 GLU HA H 3.75 0.05 1 55 11 11 GLU C C 177.63 0.05 1 56 11 11 GLU CA C 58.44 0.05 1 57 11 11 GLU CB C 29.84 0.05 1 58 11 11 GLU N N 115.41 0.05 1 59 12 12 LYS H H 7.94 0.05 1 60 12 12 LYS HA H 4.08 0.05 1 61 12 12 LYS CA C 58.44 0.05 1 62 12 12 LYS CB C 32.72 0.05 1 63 12 12 LYS N N 119.22 0.05 1 64 13 13 TYR H H 7.74 0.05 1 65 13 13 TYR HA H 4.58 0.05 1 66 13 13 TYR C C 39.87 0.05 1 67 13 13 TYR CA C 61.28 0.05 1 68 13 13 TYR CB C 175.51 0.05 1 69 13 13 TYR N N 115.32 0.05 1 70 14 14 ALA H H 9.06 0.05 1 71 14 14 ALA HA H 3.85 0.05 1 72 14 14 ALA C C 177.99 0.05 1 73 14 14 ALA CA C 54.28 0.05 1 74 14 14 ALA CB C 18.79 0.05 1 75 14 14 ALA N N 120.14 0.05 1 76 15 15 ALA H H 7.35 0.05 1 77 15 15 ALA HA H 4.55 0.05 1 78 15 15 ALA C C 176.27 0.05 1 79 15 15 ALA CA C 52.28 0.05 1 80 15 15 ALA CB C 19.67 0.05 1 81 15 15 ALA N N 117.64 0.05 1 82 16 16 LYS H H 7.69 0.05 1 83 16 16 LYS HA H 4.20 0.05 1 84 16 16 LYS C C 175.83 0.05 1 85 16 16 LYS CA C 59.78 0.05 1 86 16 16 LYS CB C 33.30 0.05 1 87 16 16 LYS N N 120.34 0.05 1 88 17 17 GLU H H 10.17 0.05 1 89 17 17 GLU HA H 4.99 0.05 1 90 17 17 GLU C C 174.79 0.05 1 91 17 17 GLU CA C 53.91 0.05 1 92 17 17 GLU N N 116.56 0.05 1 93 18 18 GLY H H 9.10 0.05 1 94 18 18 GLY N N 113.23 0.05 1 95 19 19 ASP H H 7.73 0.05 1 96 19 19 ASP N N 126.28 0.05 1 97 21 21 ASN H H 9.09 0.05 1 98 21 21 ASN N N 115.85 0.05 1 99 24 24 SER C C 176.12 0.05 1 100 25 25 LYS H H 10.40 0.05 1 101 25 25 LYS C C 177.60 0.05 1 102 25 25 LYS N N 124.35 0.05 1 103 26 26 GLU H H 9.25 0.05 1 104 26 26 GLU N N 118.47 0.05 1 105 27 27 GLU C C 178.58 0.05 1 106 27 27 GLU CA C 59.92 0.05 1 107 28 28 LEU H H 10.81 0.05 1 108 28 28 LEU C C 177.28 0.05 1 109 28 28 LEU CB C 43.57 0.05 1 110 28 28 LEU N N 121.06 0.05 1 111 29 29 LYS H H 9.68 0.05 1 112 29 29 LYS HA H 4.48 0.05 1 113 29 29 LYS C C 176.67 0.05 1 114 29 29 LYS CA C 60.77 0.05 1 115 29 29 LYS CB C 32.91 0.05 1 116 29 29 LYS N N 121.14 0.05 1 117 30 30 LEU H H 8.41 0.05 1 118 30 30 LEU CA C 57.73 0.05 1 119 30 30 LEU CB C 42.57 0.05 1 120 30 30 LEU N N 119 0.05 1 121 31 31 LEU H H 9.01 0.05 1 122 31 31 LEU HA H 2.92 0.05 1 123 31 31 LEU C C 178.28 0.05 1 124 31 31 LEU CA C 59.03 0.05 1 125 31 31 LEU N N 124.84 0.05 1 126 32 32 LEU H H 9.68 0.05 1 127 32 32 LEU HA H 4.49 0.05 1 128 32 32 LEU C C 177.36 0.05 1 129 32 32 LEU CA C 58.52 0.05 1 130 32 32 LEU CB C 42.76 0.05 1 131 32 32 LEU N N 120.58 0.05 1 132 33 33 GLN H H 9.14 0.05 1 133 33 33 GLN HA H 4.25 0.05 1 134 33 33 GLN C C 176.05 0.05 1 135 33 33 GLN CA C 58.60 0.05 1 136 33 33 GLN CB C 29.73 0.05 1 137 33 33 GLN N N 115.01 0.05 1 138 34 34 THR H H 8 0.05 1 139 34 34 THR HA H 4.39 0.05 1 140 34 34 THR C C 174.13 0.05 1 141 34 34 THR CA C 65.25 0.05 1 142 34 34 THR CB C 69.92 0.05 1 143 34 34 THR N N 111.18 0.05 1 144 35 35 GLU H H 8.81 0.05 1 145 35 35 GLU HA H 4.47 0.05 1 146 35 35 GLU C C 175.43 0.05 1 147 35 35 GLU CA C 56.17 0.05 1 148 35 35 GLU CB C 30.90 0.05 1 149 35 35 GLU N N 116.41 0.05 1 150 36 36 PHE H H 8.23 0.05 1 151 36 36 PHE HA H 5.50 0.05 1 152 36 36 PHE N N 115.09 0.05 1 153 37 37 PRO C C 178.14 0.05 1 154 37 37 PRO CA C 64.94 0.05 1 155 37 37 PRO CB C 31.60 0.05 1 156 38 38 SER H H 8.66 0.05 1 157 38 38 SER HA H 4.50 0.05 1 158 38 38 SER C C 174.83 0.05 1 159 38 38 SER CA C 59.97 0.05 1 160 38 38 SER CB C 62.69 0.05 1 161 38 38 SER N N 114.03 0.05 1 162 39 39 LEU H H 8.26 0.05 1 163 39 39 LEU HA H 4.52 0.05 1 164 39 39 LEU C C 176.78 0.05 1 165 39 39 LEU CA C 56.60 0.05 1 166 39 39 LEU CB C 42.61 0.05 1 167 39 39 LEU N N 122.65 0.05 1 168 40 40 LEU H H 8.07 0.05 1 169 40 40 LEU HA H 4.83 0.05 1 170 40 40 LEU C C 175.69 0.05 1 171 40 40 LEU CA C 54.51 0.05 1 172 40 40 LEU CB C 42.02 0.05 1 173 40 40 LEU N N 117.39 0.05 1 174 41 41 LYS H H 7.77 0.05 1 175 41 41 LYS HA H 4.61 0.05 1 176 41 41 LYS C C 175.38 0.05 1 177 41 41 LYS CA C 56.17 0.05 1 178 41 41 LYS CB C 32.95 0.05 1 179 41 41 LYS N N 120.53 0.05 1 180 42 42 GLY H H 8.39 0.05 1 181 42 42 GLY HA2 H 4.28 0.05 1 182 42 42 GLY HA3 H 4.28 0.05 1 183 42 42 GLY C C 177.19 0.05 1 184 42 42 GLY N N 109.28 0.05 1 185 43 43 MET H H 9.02 0.05 1 186 43 43 MET C C 175.52 0.05 1 187 43 43 MET N N 121.11 0.05 1 188 44 44 SER H H 8.70 0.05 1 189 44 44 SER C C 173.54 0.05 1 190 44 44 SER N N 116.19 0.05 1 191 45 45 THR H H 8.44 0.05 1 192 45 45 THR C C 174.30 0.05 1 193 45 45 THR N N 113.74 0.05 1 194 46 46 LEU H H 9.38 0.05 1 195 46 46 LEU C C 177.76 0.05 1 196 46 46 LEU N N 123.97 0.05 1 197 47 47 ASP H H 8.99 0.05 1 198 47 47 ASP N N 118.62 0.05 1 199 49 49 LEU H H 9.74 0.05 1 200 49 49 LEU N N 123.88 0.05 1 201 50 50 PHE H H 10.73 0.05 1 202 50 50 PHE N N 121.38 0.05 1 203 51 51 GLU H H 7.86 0.05 1 204 51 51 GLU HA H 3.53 0.05 1 205 51 51 GLU N N 114.87 0.05 1 206 66 66 PHE CA C 58.85 0.05 1 207 67 67 GLN H H 5.67 0.05 1 208 67 67 GLN C C 174.81 0.05 1 209 67 67 GLN CA C 56.34 0.05 1 210 67 67 GLN N N 114.05 0.05 1 211 68 68 VAL H H 5.76 0.05 1 212 68 68 VAL C C 175.77 0.05 1 213 68 68 VAL CA C 63.99 0.05 1 214 68 68 VAL CB C 31.31 0.05 1 215 68 68 VAL N N 116.28 0.05 1 216 69 69 LEU H H 7.15 0.05 1 217 69 69 LEU HA H 4.04 0.05 1 218 69 69 LEU C C 176.21 0.05 1 219 69 69 LEU CA C 56.27 0.05 1 220 69 69 LEU CB C 42.01 0.05 1 221 69 69 LEU N N 120.35 0.05 1 222 70 70 VAL H H 6.81 0.05 1 223 70 70 VAL HA H 3.17 0.05 1 224 70 70 VAL C C 175.76 0.05 1 225 70 70 VAL CA C 65.11 0.05 1 226 70 70 VAL CB C 31.19 0.05 1 227 70 70 VAL N N 115.79 0.05 1 228 71 71 LYS H H 7.19 0.05 1 229 71 71 LYS HA H 3.88 0.05 1 230 71 71 LYS C C 176.10 0.05 1 231 71 71 LYS CA C 57.68 0.05 1 232 71 71 LYS CB C 31.93 0.05 1 233 71 71 LYS N N 117.82 0.05 1 234 72 72 LYS H H 7.45 0.05 1 235 72 72 LYS HA H 4.18 0.05 1 236 72 72 LYS C C 176.18 0.05 1 237 72 72 LYS CA C 56.95 0.05 1 238 72 72 LYS CB C 33.61 0.05 1 239 72 72 LYS N N 116.93 0.05 1 240 73 73 ILE H H 7.44 0.05 1 241 73 73 ILE HA H 4.18 0.05 1 242 73 73 ILE C C 174.44 0.05 1 243 73 73 ILE CA C 61.51 0.05 1 244 73 73 ILE CB C 38.61 0.05 1 245 73 73 ILE N N 114.56 0.05 1 246 74 74 SER H H 7.79 0.05 1 247 74 74 SER HA H 4.52 0.05 1 248 74 74 SER C C 171.58 0.05 1 249 74 74 SER CA C 57.96 0.05 1 250 74 74 SER CB C 63.82 0.05 1 251 74 74 SER N N 117.31 0.05 1 252 75 75 GLN H H 7.63 0.05 1 253 75 75 GLN HA H 4.09 0.05 1 254 75 75 GLN N N 126.19 0.05 1 stop_ save_