data_17981 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Dynamics of isolated C domain of calmodulin complexed with PEP-19 in the absence of Ca2+ ; _BMRB_accession_number 17981 _BMRB_flat_file_name bmr17981.str _Entry_type new _Submission_date 2011-10-07 _Accession_date 2011-10-07 _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 Wang Xu . . 2 Kleerekoper Quinn K. . 3 Putkey John A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 69 "15N chemical shifts" 69 "T1 relaxation values" 62 "T2 relaxation values" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-10-10 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17881 'calcium calmodulin, apo form' 17982 'calcium calmodulin, complex with Ca' 17983 'calcium calmodulin, complex with Ca and PEP-19' stop_ _Original_release_date 2011-10-10 save_ ############################# # Citation for this entry # ############################# save_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Intrinsic disorder of PEP-19 confers unique dynamic properties to apo and calcium calmodulin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20973509 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Xu . . 2 Kleerekoper Quinn K. . 3 Xiong Liang-wen . . 4 Putkey John A. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 49 _Journal_issue 48 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10287 _Page_last 10297 _Year 2010 _Details . loop_ _Keyword assignment 'backbone dynamics' 'calcium binding' calmodulin PEP-19 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-CaM/PEP-19 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label isolcated_c_domain_of_calmodulin $C-CaM Purkinje_cell_protein_4 $PEP-19 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_C-CaM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common isolcated_c_domain_of_calmodulin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; DTDSEEEIREAFRVFDKDGN GYISAAELRHVMTNLGEKLT DEEVDEMIREADIDGDGQVN YEEFVQMMTAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 78 ASP 2 79 THR 3 80 ASP 4 81 SER 5 82 GLU 6 83 GLU 7 84 GLU 8 85 ILE 9 86 ARG 10 87 GLU 11 88 ALA 12 89 PHE 13 90 ARG 14 91 VAL 15 92 PHE 16 93 ASP 17 94 LYS 18 95 ASP 19 96 GLY 20 97 ASN 21 98 GLY 22 99 TYR 23 100 ILE 24 101 SER 25 102 ALA 26 103 ALA 27 104 GLU 28 105 LEU 29 106 ARG 30 107 HIS 31 108 VAL 32 109 MET 33 110 THR 34 111 ASN 35 112 LEU 36 113 GLY 37 114 GLU 38 115 LYS 39 116 LEU 40 117 THR 41 118 ASP 42 119 GLU 43 120 GLU 44 121 VAL 45 122 ASP 46 123 GLU 47 124 MET 48 125 ILE 49 126 ARG 50 127 GLU 51 128 ALA 52 129 ASP 53 130 ILE 54 131 ASP 55 132 GLY 56 133 ASP 57 134 GLY 58 135 GLN 59 136 VAL 60 137 ASN 61 138 TYR 62 139 GLU 63 140 GLU 64 141 PHE 65 142 VAL 66 143 GLN 67 144 MET 68 145 MET 69 146 THR 70 147 ALA 71 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 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 11440 entity 100.00 72 97.18 100.00 1.20e-40 BMRB 16994 cCaMF92E 100.00 94 98.59 98.59 1.49e-40 BMRB 17881 isolcated_c_domain_of_calmodulin 100.00 71 100.00 100.00 7.78e-42 BMRB 17982 isolcated_c_domain_of_calmodulin 100.00 71 100.00 100.00 7.78e-42 BMRB 17983 isolcated_c_domain_of_calmodulin 100.00 71 100.00 100.00 7.78e-42 BMRB 18084 "Calmodulin C-Lobe" 94.37 67 100.00 100.00 6.48e-39 BMRB 18323 entity 100.00 71 100.00 100.00 7.78e-42 BMRB 19376 "Calmodulin, C-terminal domain" 100.00 75 98.59 98.59 7.46e-41 BMRB 25344 CaM_E140Q_Tr2C 100.00 73 98.59 100.00 1.59e-41 PDB 1CMF "Nmr Solution Structure Of Apo Calmodulin Carboxy-Terminal Domain" 100.00 73 100.00 100.00 7.44e-42 PDB 1CMG "Nmr Solution Structure Of Calcium-Loaded Calmodulin Carboxy- Terminal Domain" 100.00 73 100.00 100.00 7.44e-42 PDB 1F71 "Refined Solution Structure Of Calmodulin C-Terminal Domain" 94.37 67 100.00 100.00 6.48e-39 PDB 1FW4 "Crystal Structure Of E. Coli Fragment Tr2c From Calmodulin To 1.7 A Resolution" 100.00 71 100.00 100.00 7.78e-42 PDB 1J7P "Solution Structure Of Calcium Calmodulin C-Terminal Domain" 94.37 67 100.00 100.00 6.48e-39 PDB 1YRT "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" 100.00 74 100.00 100.00 7.24e-42 PDB 1YRU "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" 100.00 74 100.00 100.00 7.24e-42 PDB 1ZOT "Crystal Structure Analysis Of The CyaaC-Cam With Pmeapp" 97.18 69 100.00 100.00 2.79e-40 PDB 2COL "Crystal Structure Analysis Of CyaaC-Cam With Pyrophosphate" 94.37 67 100.00 100.00 9.07e-39 PDB 2HF5 "The Structure And Function Of A Novel Two-Site Calcium- Binding Fragment Of Calmodulin" 50.70 68 100.00 100.00 7.57e-16 PDB 2K3S "Haddock-Derived Structure Of The Ch-Domain Of The Smoothelin-Like 1 Complexed With The C-Domain Of Apocalmodulin" 94.37 67 100.00 100.00 6.48e-39 PDB 2KUH "Halothane Binds To Druggable Sites In Calcium-calmodulin: Solution Structure Of Halothane-cam C-terminal Domain" 94.37 67 100.00 100.00 6.48e-39 PDB 2KZ2 "Calmodulin, C-terminal Domain, F92e Mutant" 100.00 94 98.59 98.59 1.49e-40 PDB 2LLQ "Solution Nmr-derived Structure Of Calmodulin C-lobe Bound With Er Alpha Peptide" 94.37 67 100.00 100.00 6.48e-39 PDB 2LQP "Nmr Solution Structure Of The Ca2+-Calmodulin C-Terminal Domain In A Complex With A Peptide (Nscate) From The L-Type Voltage-Ga" 100.00 71 100.00 100.00 7.78e-42 PDB 2RRT "Solution Structure Of Magnesium-Bound Form Of Calmodulin C-Domain E104dE140D MUTANT" 100.00 72 97.18 100.00 1.20e-40 PDB 4BYA "Calmodulin, C-terminal Domain, M144h Mutant" 100.00 75 98.59 98.59 7.46e-41 PDB 4RJD "Tfp Bound In Alternate Orientations To Calcium-saturated Calmodulin C- Domains" 92.96 66 100.00 100.00 5.26e-38 DBJ BAC39089 "unnamed protein product [Mus musculus]" 100.00 80 98.59 98.59 7.66e-41 DBJ BAF45809 "calmodulin, partial [Thunnus thynnus]" 80.28 66 100.00 100.00 8.99e-31 DBJ BAI66109 "calmodulin [Oryzias latipes]" 54.93 56 97.44 97.44 4.32e-17 DBJ BAI66110 "calmodulin [Oryzias latipes]" 54.93 56 97.44 97.44 4.32e-17 DBJ BAI66111 "calmodulin [Oryzias latipes]" 54.93 56 100.00 100.00 4.67e-18 EMBL CAB51566 "calmodulin [Drosophila melanogaster]" 87.32 80 98.39 100.00 4.00e-34 GB AAH10730 "Calm2 protein, partial [Mus musculus]" 100.00 97 100.00 100.00 1.55e-41 GB AAO17827 "calmodulin, partial [Paralichthys olivaceus]" 91.55 65 100.00 100.00 9.02e-38 GB AAQ14324 "calmodulin 1, partial [Sus scrofa]" 100.00 77 100.00 100.00 6.25e-42 GB AAX61134 "calmodulin [Oreochromis mossambicus]" 60.56 43 100.00 100.00 7.60e-21 GB AAY87961 "calmodulin [Prochilodus rubrotaeniatus]" 50.70 41 100.00 100.00 4.06e-16 REF XP_001687795 "Anopheles gambiae str. PEST AGAP012844-PA [Anopheles gambiae str. PEST]" 87.32 98 98.39 100.00 3.12e-34 REF XP_001869425 "calmodulin [Culex quinquefasciatus]" 87.32 66 98.39 100.00 3.13e-34 REF XP_007442524 "PREDICTED: calmodulin-like [Python bivittatus]" 100.00 136 100.00 100.00 4.81e-41 REF XP_009577260 "PREDICTED: calmodulin, partial [Fulmarus glacialis]" 87.32 100 100.00 100.00 4.58e-35 REF XP_010190430 "PREDICTED: calmodulin-like, partial [Mesitornis unicolor]" 100.00 89 100.00 100.00 1.05e-41 stop_ save_ save_PEP-19 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PEP-19 _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Modulates CaM activity' stop_ _Details . _Residue_count 62 _Mol_residue_sequence ; MAERQGAGATNGKDKTSGEN DGQKKVQEEFDIDMDAPETE RAAVAIQSQFRKFQKKKAGS QS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLU 4 ARG 5 GLN 6 GLY 7 ALA 8 GLY 9 ALA 10 THR 11 ASN 12 GLY 13 LYS 14 ASP 15 LYS 16 THR 17 SER 18 GLY 19 GLU 20 ASN 21 ASP 22 GLY 23 GLN 24 LYS 25 LYS 26 VAL 27 GLN 28 GLU 29 GLU 30 PHE 31 ASP 32 ILE 33 ASP 34 MET 35 ASP 36 ALA 37 PRO 38 GLU 39 THR 40 GLU 41 ARG 42 ALA 43 ALA 44 VAL 45 ALA 46 ILE 47 GLN 48 SER 49 GLN 50 PHE 51 ARG 52 LYS 53 PHE 54 GLN 55 LYS 56 LYS 57 LYS 58 ALA 59 GLY 60 SER 61 GLN 62 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17983 PEP-19 100.00 62 100.00 100.00 1.20e-34 DBJ BAF82653 "unnamed protein product [Homo sapiens]" 100.00 62 98.39 100.00 3.15e-34 EMBL CAB90443 "brain specific polypeptide PEP19 [Homo sapiens]" 100.00 62 98.39 100.00 3.15e-34 EMBL CAD38515 "neuron-specific protein PEP-19 [Rattus norvegicus]" 66.13 94 100.00 100.00 3.83e-19 EMBL CAG29315 "PCP4 [Homo sapiens]" 100.00 62 98.39 100.00 3.15e-34 EMBL CAJ70630 "Purkinje cell protein 4 [Homo sapiens]" 100.00 62 98.39 100.00 3.15e-34 GB AAB09033 "PEP19 [Homo sapiens]" 100.00 62 98.39 100.00 3.15e-34 GB AAC00024 "PCP4 [Homo sapiens]" 100.00 62 98.39 100.00 3.15e-34 GB AAC23994 "PEP19(PCP4) [Homo sapiens]" 100.00 62 98.39 100.00 3.15e-34 GB AAH13791 "Purkinje cell protein 4 [Homo sapiens]" 100.00 62 98.39 100.00 3.15e-34 GB AAL16810 "Purkinje cell protein 4 [Homo sapiens]" 100.00 62 98.39 100.00 3.15e-34 REF NP_001257467 "Purkinje cell protein 4 LPI isoform [Rattus norvegicus]" 66.13 94 100.00 100.00 3.83e-19 REF NP_006189 "Purkinje cell protein 4 [Homo sapiens]" 100.00 62 98.39 100.00 3.15e-34 REF XP_002830736 "PREDICTED: Purkinje cell protein 4 [Pongo abelii]" 100.00 62 98.39 100.00 3.15e-34 REF XP_002929216 "PREDICTED: Purkinje cell protein 4-like [Ailuropoda melanoleuca]" 100.00 62 98.39 100.00 3.15e-34 REF XP_003280305 "PREDICTED: Purkinje cell protein 4 [Nomascus leucogenys]" 100.00 62 98.39 100.00 3.15e-34 SP P48539 "RecName: Full=Purkinje cell protein 4; AltName: Full=Brain-specific antigen PCP-4; AltName: Full=Brain-specific polypeptide PEP" 100.00 62 98.39 100.00 3.15e-34 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $C-CaM 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 $C-CaM 'recombinant technology' . Escherichia coli . pLysS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_apo_C-CaM_PEP-19 _Saveframe_category sample _Sample_type solution _Details ; 15N labeled apo isolated C-domain of CaM in complex with PEP-19 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-CaM 0.5 mM '[U-100% 15N]' $PEP-19 0.8 mM 'natural abundance' EDTA 10 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 2004 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'peak picking' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DPX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_T1_1 _Saveframe_category NMR_applied_experiment _Experiment_name T1 _Sample_label $apo_C-CaM_PEP-19 save_ save_T2_2 _Saveframe_category NMR_applied_experiment _Experiment_name T2 _Sample_label $apo_C-CaM_PEP-19 save_ save_NOE_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOE _Sample_label $apo_C-CaM_PEP-19 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $apo_C-CaM_PEP-19 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $apo_C-CaM_PEP-19 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $apo_C-CaM_PEP-19 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $apo_C-CaM_PEP-19 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $apo_C-CaM_PEP-19 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $apo_C-CaM_PEP-19 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $apo_C-CaM_PEP-19 save_ save_3D_1H-15N_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $apo_C-CaM_PEP-19 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' 0.1 . M pH 6.3 . 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 H 1 'methyl protons' ppm 0 internal indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal 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_hn_apo_CCaM_PEP-19 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $apo_C-CaM_PEP-19 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name isolcated_c_domain_of_calmodulin _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 78 1 ASP H H 8.63 0.01 1 2 78 1 ASP N N 122.78 0.1 1 3 79 2 THR H H 8.10 0.01 1 4 79 2 THR N N 114.00 0.1 1 5 80 3 ASP H H 8.40 0.01 1 6 80 3 ASP N N 123.04 0.1 1 7 81 4 SER H H 8.36 0.01 1 8 81 4 SER N N 116.81 0.1 1 9 82 5 GLU H H 8.49 0.01 1 10 82 5 GLU N N 122.66 0.1 1 11 83 6 GLU H H 8.16 0.01 1 12 83 6 GLU N N 118.41 0.1 1 13 84 7 GLU H H 8.06 0.01 1 14 84 7 GLU N N 119.03 0.1 1 15 85 8 ILE H H 8.04 0.01 1 16 85 8 ILE N N 118.44 0.1 1 17 86 9 ARG H H 8.46 0.01 1 18 86 9 ARG N N 122.69 0.1 1 19 87 10 GLU H H 8.32 0.01 1 20 87 10 GLU N N 116.46 0.1 1 21 88 11 ALA H H 7.53 0.01 1 22 88 11 ALA N N 122.22 0.1 1 23 89 12 PHE H H 7.72 0.01 1 24 89 12 PHE N N 114.00 0.1 1 25 90 13 ARG H H 8.00 0.01 1 26 90 13 ARG N N 117.43 0.1 1 27 91 14 VAL H H 7.11 0.01 1 28 91 14 VAL N N 119.60 0.1 1 29 92 15 PHE H H 7.15 0.01 1 30 92 15 PHE N N 115.06 0.1 1 31 93 16 ASP H H 7.70 0.01 1 32 93 16 ASP N N 120.79 0.1 1 33 94 17 LYS H H 8.41 0.01 1 34 94 17 LYS N N 124.57 0.1 1 35 95 18 ASP H H 8.60 0.01 1 36 95 18 ASP N N 116.50 0.1 1 37 96 19 GLY H H 8.09 0.01 1 38 96 19 GLY N N 110.12 0.1 1 39 97 20 ASN H H 9.03 0.01 1 40 97 20 ASN N N 119.21 0.1 1 41 98 21 GLY H H 10.01 0.01 1 42 98 21 GLY N N 110.15 0.1 1 43 99 22 TYR H H 7.75 0.01 1 44 99 22 TYR N N 117.39 0.1 1 45 100 23 ILE H H 8.72 0.01 1 46 100 23 ILE N N 114.53 0.1 1 47 101 24 SER H H 9.08 0.01 1 48 101 24 SER N N 120.36 0.1 1 49 102 25 ALA H H 8.99 0.01 1 50 102 25 ALA N N 129.48 0.1 1 51 103 26 ALA H H 8.64 0.01 1 52 103 26 ALA N N 120.69 0.1 1 53 104 27 GLU H H 8.00 0.01 1 54 104 27 GLU N N 121.21 0.1 1 55 105 28 LEU H H 8.29 0.01 1 56 105 28 LEU N N 119.64 0.1 1 57 106 29 ARG H H 8.40 0.01 1 58 106 29 ARG N N 117.94 0.1 1 59 107 30 HIS H H 7.81 0.01 1 60 107 30 HIS N N 119.13 0.1 1 61 108 31 VAL H H 8.36 0.01 1 62 108 31 VAL N N 116.81 0.1 1 63 109 32 MET H H 8.29 0.01 1 64 109 32 MET N N 113.08 0.1 1 65 110 33 THR H H 7.53 0.01 1 66 110 33 THR N N 104.00 0.1 1 67 111 34 ASN H H 7.16 0.01 1 68 111 34 ASN N N 116.23 0.1 1 69 112 35 LEU H H 7.57 0.01 1 70 112 35 LEU N N 119.96 0.1 1 71 113 36 GLY H H 9.11 0.01 1 72 113 36 GLY N N 107.99 0.1 1 73 114 37 GLU H H 9.13 0.01 1 74 114 37 GLU N N 128.54 0.1 1 75 115 38 LYS H H 7.03 0.01 1 76 115 38 LYS N N 115.97 0.1 1 77 116 39 LEU H H 8.20 0.01 1 78 116 39 LEU N N 121.83 0.1 1 79 117 40 THR H H 9.23 0.01 1 80 117 40 THR N N 111.75 0.1 1 81 118 41 ASP H H 8.82 0.01 1 82 118 41 ASP N N 120.58 0.1 1 83 119 42 GLU H H 8.45 0.01 1 84 119 42 GLU N N 117.98 0.1 1 85 120 43 GLU H H 7.85 0.01 1 86 120 43 GLU N N 120.78 0.1 1 87 121 44 VAL H H 8.45 0.01 1 88 121 44 VAL N N 118.76 0.1 1 89 122 45 ASP H H 8.33 0.01 1 90 122 45 ASP N N 121.96 0.1 1 91 123 46 GLU H H 7.57 0.01 1 92 123 46 GLU N N 119.96 0.1 1 93 124 47 MET H H 8.10 0.01 1 94 124 47 MET N N 120.08 0.1 1 95 125 48 ILE H H 8.27 0.01 1 96 125 48 ILE N N 114.70 0.1 1 97 126 49 ARG H H 7.90 0.01 1 98 126 49 ARG N N 120.51 0.1 1 99 127 50 GLU H H 7.92 0.01 1 100 127 50 GLU N N 116.00 0.1 1 101 128 51 ALA H H 7.81 0.01 1 102 128 51 ALA N N 120.44 0.1 1 103 129 52 ASP H H 8.45 0.01 1 104 129 52 ASP N N 119.65 0.1 1 105 130 53 ILE H H 7.89 0.01 1 106 130 53 ILE N N 122.63 0.1 1 107 132 55 GLY H H 8.35 0.01 1 108 132 55 GLY N N 108.05 0.1 1 109 133 56 ASP H H 8.39 0.01 1 110 133 56 ASP N N 119.69 0.1 1 111 135 58 GLN H H 8.43 0.01 1 112 135 58 GLN N N 120.91 0.1 1 113 136 59 VAL H H 9.19 0.01 1 114 136 59 VAL N N 120.34 0.1 1 115 137 60 ASN H H 9.03 0.01 1 116 137 60 ASN N N 126.86 0.1 1 117 138 61 TYR H H 7.32 0.01 1 118 138 61 TYR N N 122.41 0.1 1 119 139 62 GLU H H 8.24 0.01 1 120 139 62 GLU N N 126.30 0.1 1 121 140 63 GLU H H 7.47 0.01 1 122 140 63 GLU N N 117.35 0.1 1 123 141 64 PHE H H 7.27 0.01 1 124 141 64 PHE N N 119.69 0.1 1 125 142 65 VAL H H 8.45 0.01 1 126 142 65 VAL N N 119.65 0.1 1 127 143 66 GLN H H 7.92 0.01 1 128 143 66 GLN N N 118.44 0.1 1 129 144 67 MET H H 7.76 0.01 1 130 144 67 MET N N 118.45 0.1 1 131 145 68 MET H H 7.78 0.01 1 132 145 68 MET N N 113.17 0.1 1 133 146 69 THR H H 7.46 0.01 1 134 146 69 THR N N 107.87 0.1 1 135 147 70 ALA H H 7.41 0.01 1 136 147 70 ALA N N 126.31 0.1 1 137 148 71 LYS H H 8.11 0.01 1 138 148 71 LYS N N 126.40 0.1 1 stop_ save_ save_T1_apo_C-CaM_PEP-19 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $apo_C-CaM_PEP-19 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.13 _T1_coherence_type Nz _T1_value_units s-1 _Mol_system_component_name isolcated_c_domain_of_calmodulin _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 1 ASP N 1.63 0.04 2 2 THR N 1.71 0.03 3 3 ASP N 1.80 0.02 4 5 GLU N 1.62 0.01 5 6 GLU N 1.53 0.01 6 7 GLU N 1.52 0.02 7 8 ILE N 1.53 0.02 8 10 GLU N 1.50 0.02 9 11 ALA N 1.50 0.01 10 12 PHE N 1.49 0.03 11 13 ARG N 1.53 0.02 12 14 VAL N 1.61 0.02 13 15 PHE N 1.45 0.04 14 16 ASP N 1.43 0.03 15 17 LYS N 1.50 0.01 16 18 ASP N 1.61 0.01 17 19 GLY N 1.60 0.03 18 20 ASN N 1.55 0.02 19 21 GLY N 1.71 0.04 20 22 TYR N 1.57 0.03 21 23 ILE N 1.52 0.03 22 24 SER N 1.60 0.04 23 25 ALA N 1.69 0.05 24 26 ALA N 1.68 0.04 25 27 GLU N 1.69 0.02 26 28 LEU N 1.63 0.02 27 29 ARG N 1.58 0.02 28 30 HIS N 1.69 0.03 29 32 MET N 1.61 0.05 30 33 THR N 1.68 0.04 31 34 ASN N 1.68 0.04 32 36 GLY N 1.47 0.04 33 37 GLU N 1.52 0.05 34 38 LYS N 1.63 0.04 35 39 LEU N 1.53 0.03 36 40 THR N 1.56 0.03 37 41 ASP N 1.65 0.02 38 42 GLU N 1.59 0.01 39 43 GLU N 1.63 0.02 40 44 VAL N 1.64 0.04 41 45 ASP N 1.72 0.02 42 47 MET N 1.69 0.03 43 48 ILE N 1.64 0.06 44 49 ARG N 1.63 0.04 45 50 GLU N 1.65 0.05 46 51 ALA N 1.51 0.04 47 53 ILE N 1.40 0.01 48 55 GLY N 1.56 0.08 49 56 ASP N 1.50 0.01 50 58 GLN N 1.62 0.04 51 59 VAL N 1.54 0.06 52 60 ASN N 1.57 0.04 53 61 TYR N 1.51 0.03 54 62 GLU N 1.61 0.02 55 63 GLU N 1.48 0.03 56 64 PHE N 1.52 0.06 57 66 GLN N 1.51 0.02 58 67 MET N 1.46 0.01 59 68 MET N 1.52 0.02 60 69 THR N 1.68 0.04 61 70 ALA N 1.55 0.01 62 71 LYS N 1.40 0.01 stop_ save_ save_T2_apo_C-CaM_PEP-19 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $apo_C-CaM_PEP-19 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.13 _T2_coherence_type Nx _T2_value_units s-1 _Mol_system_component_name isolcated_c_domain_of_calmodulin _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 1 ASP N 5.54 0.15 . . 2 2 THR N 5.94 0.09 . . 3 3 ASP N 6.73 0.10 . . 4 5 GLU N 10.37 0.12 . . 5 6 GLU N 12.00 0.21 . . 6 7 GLU N 11.70 0.20 . . 7 8 ILE N 12.73 0.18 . . 8 10 GLU N 13.03 0.12 . . 9 11 ALA N 12.00 0.20 . . 10 12 PHE N 12.49 0.16 . . 11 13 ARG N 13.54 0.15 . . 12 14 VAL N 13.33 0.30 . . 13 15 PHE N 13.75 0.20 . . 14 16 ASP N 10.40 0.16 . . 15 17 LYS N 8.54 0.10 . . 16 18 ASP N 9.57 0.18 . . 17 19 GLY N 9.56 0.17 . . 18 20 ASN N 9.62 0.12 . . 19 21 GLY N 11.96 0.24 . . 20 22 TYR N 13.38 0.28 . . 21 23 ILE N 14.86 0.50 . . 22 24 SER N 15.26 0.43 . . 23 25 ALA N 18.15 0.60 . . 24 26 ALA N 12.13 0.35 . . 25 27 GLU N 10.97 0.33 . . 26 28 LEU N 10.99 0.09 . . 27 29 ARG N 11.50 0.43 . . 28 30 HIS N 11.25 0.14 . . 29 32 MET N 13.64 0.37 . . 30 33 THR N 17.36 0.59 . . 31 34 ASN N 13.04 0.16 . . 32 36 GLY N 10.35 0.21 . . 33 37 GLU N 15.90 0.58 . . 34 38 LYS N 11.37 0.30 . . 35 39 LEU N 11.46 0.39 . . 36 40 THR N 13.42 0.69 . . 37 41 ASP N 10.54 0.12 . . 38 42 GLU N 10.77 0.08 . . 39 43 GLU N 11.21 0.09 . . 40 44 VAL N 12.50 0.38 . . 41 45 ASP N 14.52 0.24 . . 42 47 MET N 10.89 0.28 . . 43 48 ILE N 19.14 1.11 . . 44 49 ARG N 15.68 0.34 . . 45 50 GLU N 21.03 0.98 . . 46 51 ALA N 18.57 0.57 . . 47 53 ILE N 10.71 0.22 . . 48 55 GLY N 19.40 0.47 . . 49 56 ASP N 11.05 0.24 . . 50 58 GLN N 9.83 0.38 . . 51 59 VAL N 15.82 0.80 . . 52 60 ASN N 12.69 0.67 . . 53 61 TYR N 12.01 0.30 . . 54 62 GLU N 16.21 0.92 . . 55 63 GLU N 13.05 0.28 . . 56 64 PHE N 14.93 0.75 . . 57 65 VAL N 7.01 0.13 . . 58 66 GLN N 13.60 0.31 . . 59 67 MET N 11.70 0.14 . . 60 68 MET N 14.38 0.47 . . 61 69 THR N 11.73 0.35 . . 62 70 ALA N 9.22 0.29 . . 63 71 LYS N 5.85 0.20 . . stop_ save_ save_noe_apo_C-CaM_PEP-19 _Saveframe_category heteronuclear_NOE _Details ; NOE values were measured from spectra with and without proton saturation recorded in an interleaved manner. Proton saturation was acquired with the use of 120o 1H pulse applied by every 5.0 s. In the case of the NONOE spectra, a net relaxation delay of 5.0 s was employed, while a relaxation delay of 2.0 s prior to a 3.0 s proton presaturation period was employed for the NOE spectra. ; loop_ _Experiment_label NOE stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600.13 _Mol_system_component_name isolcated_c_domain_of_calmodulin _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 1 ASP -0.127 -0.023 2 THR 0.1449 0.0195 3 ASP 0.3447 0.0188 5 GLU 0.6669 0.0215 6 GLU 0.6764 0.0360 7 GLU 0.7238 0.0416 8 ILE 0.5995 0.0490 9 ARG 0.8388 0.0521 10 GLU 0.7067 0.0369 11 ALA 0.8420 0.0421 12 PHE 0.7049 0.0535 13 ARG 0.7232 0.0499 14 VAL 0.8090 0.0571 15 PHE 0.7586 0.0631 16 ASP 0.6575 0.0436 17 LYS 0.5817 0.0173 18 ASP 0.5935 0.0242 19 GLY 0.7123 0.0397 20 ASN 0.6712 0.0325 21 GLY 0.7958 0.0633 22 TYR 0.7662 0.0537 23 ILE 0.6753 0.0669 24 SER 0.7507 0.0751 25 ALA 0.7134 0.0848 26 ALA 0.7164 0.0527 27 GLU 0.7981 0.0536 28 LEU 0.8423 0.0533 29 ARG 0.7560 0.0497 30 HIS 0.7872 0.0395 32 MET 0.7690 0.0656 33 THR 0.7772 0.0677 34 ASN 0.8145 0.0664 36 GLY 0.6780 0.0515 37 GLU 0.6781 0.0672 38 LYS 0.4661 0.0426 39 LEU 0.6965 0.0541 40 THR 0.8171 0.0810 41 ASP 0.7916 0.0383 42 GLU 0.8248 0.0354 43 GLU 0.7747 0.0337 44 VAL 0.8487 0.0936 45 ASP 0.7969 0.0522 47 MET 0.7509 0.0680 48 ILE 0.8258 0.1205 49 ARG 0.7971 0.0655 50 GLU 0.7538 0.1143 51 ALA 0.7368 0.0778 53 ILE 0.5993 0.0505 55 GLY 0.7598 0.0921 56 ASP 0.6573 0.0290 58 GLN 0.6198 0.0659 59 VAL 0.8038 0.1143 60 ASN 0.8300 0.0788 61 TYR 0.7509 0.0622 62 GLU 0.6911 0.0377 63 GLU 0.7796 0.0469 64 PHE 0.6327 0.0764 66 GLN 0.7503 0.0566 67 MET 0.7808 0.0253 68 MET 0.7366 0.0579 69 THR 0.7262 0.0525 70 ALA 0.5792 0.0342 71 LYS 0.3057 0.0227 stop_ save_