data_7190 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The structure and function of a novel two-site calcium-binding fragment of calmodulin ; _BMRB_accession_number 7190 _BMRB_flat_file_name bmr7190.str _Entry_type original _Submission_date 2006-06-22 _Accession_date 2006-06-23 _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 Lakowski Ted M. . 2 Lee Greg M. . 3 Reid Ronald E. . 4 McIntosh Lawrence P. . 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" 381 "13C chemical shifts" 283 "15N chemical shifts" 70 "T1 relaxation values" 64 "T2 relaxation values" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-09-24 original author . stop_ _Original_release_date 2007-09-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Calcium-induced folding of a fragment of calmodulin composed of EF-hands 2 and 3' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17473011 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lakowski Ted M. . 2 Lee Greg M. . 3 Okon M. . . 4 Reid Ronald E. . 5 McIntosh Lawrence P. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 16 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1119 _Page_last 1132 _Year 2007 _Details . loop_ _Keyword calcium-binding Calmodulin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CaM2/3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CaM2/3 $Calmodulin_sites_2_and_3 'CALCIUM (II) ION, 1' $CA 'CALCIUM (II) ION, 2' $CA stop_ _System_molecular_weight 7701 _System_physical_state native _System_oligomer_state 'protein-ligand system' _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 CaM2/3 diamagnetic 'CALCIUM (II) ION, 1' diamagnetic 'CALCIUM (II) ION, 2' stop_ loop_ _Biological_function 'calcium- binding' stop_ _Database_query_date . _Details 'fragment of calmodulin including residues 46-113' save_ ######################## # Monomeric polymers # ######################## save_Calmodulin_sites_2_and_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CaM2/3 _Molecular_mass 7701 _Mol_thiol_state 'not present' loop_ _Biological_function calcium-binding stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; AELQDMINEVDADGNGTIDF PEFLTMMARKMKDTDSEEEI REAFRVFDKDGNGYISAAEL RHVMTNLG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 46 ALA 2 47 GLU 3 48 LEU 4 49 GLN 5 50 ASP 6 51 MET 7 52 ILE 8 53 ASN 9 54 GLU 10 55 VAL 11 56 ASP 12 57 ALA 13 58 ASP 14 59 GLY 15 60 ASN 16 61 GLY 17 62 THR 18 63 ILE 19 64 ASP 20 65 PHE 21 66 PRO 22 67 GLU 23 68 PHE 24 69 LEU 25 70 THR 26 71 MET 27 72 MET 28 73 ALA 29 74 ARG 30 75 LYS 31 76 MET 32 77 LYS 33 78 ASP 34 79 THR 35 80 ASP 36 81 SER 37 82 GLU 38 83 GLU 39 84 GLU 40 85 ILE 41 86 ARG 42 87 GLU 43 88 ALA 44 89 PHE 45 90 ARG 46 91 VAL 47 92 PHE 48 93 ASP 49 94 LYS 50 95 ASP 51 96 GLY 52 97 ASN 53 98 GLY 54 99 TYR 55 100 ILE 56 101 SER 57 102 ALA 58 103 ALA 59 104 GLU 60 105 LEU 61 106 ARG 62 107 HIS 63 108 VAL 64 109 MET 65 110 THR 66 111 ASN 67 112 LEU 68 113 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 52.94 72 97.22 100.00 2.04e-15 BMRB 16994 cCaMF92E 55.88 94 97.37 97.37 5.73e-16 BMRB 19376 "Calmodulin, C-terminal domain" 55.88 75 100.00 100.00 1.43e-17 BMRB 25344 CaM_E140Q_Tr2C 55.88 73 100.00 100.00 1.28e-17 BMRB 6789 TR2C 55.88 73 100.00 100.00 1.28e-17 BMRB 7016 TR2C 55.88 73 100.00 100.00 1.28e-17 BMRB 7017 TR2C 55.88 73 100.00 100.00 1.28e-17 PDB 1CMF "Nmr Solution Structure Of Apo Calmodulin Carboxy-Terminal Domain" 55.88 73 100.00 100.00 1.42e-17 PDB 1CMG "Nmr Solution Structure Of Calcium-Loaded Calmodulin Carboxy- Terminal Domain" 55.88 73 100.00 100.00 1.42e-17 PDB 1YRT "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" 57.35 74 100.00 100.00 2.58e-18 PDB 1YRU "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" 57.35 74 100.00 100.00 2.58e-18 PDB 2COL "Crystal Structure Analysis Of CyaaC-Cam With Pyrophosphate" 51.47 67 100.00 100.00 2.78e-15 PDB 2HF5 "The Structure And Function Of A Novel Two-Site Calcium- Binding Fragment Of Calmodulin" 100.00 68 100.00 100.00 7.38e-41 PDB 2KZ2 "Calmodulin, C-terminal Domain, F92e Mutant" 55.88 94 97.37 97.37 5.73e-16 PDB 2RRT "Solution Structure Of Magnesium-Bound Form Of Calmodulin C-Domain E104dE140D MUTANT" 52.94 72 97.22 100.00 2.04e-15 PDB 4BYA "Calmodulin, C-terminal Domain, M144h Mutant" 55.88 75 100.00 100.00 1.43e-17 DBJ BAC39089 "unnamed protein product [Mus musculus]" 66.18 80 97.78 100.00 1.51e-22 DBJ BAF45809 "calmodulin, partial [Thunnus thynnus]" 66.18 66 100.00 100.00 8.98e-23 DBJ BAI66109 "calmodulin [Oryzias latipes]" 77.94 56 98.11 98.11 1.12e-28 DBJ BAI66110 "calmodulin [Oryzias latipes]" 77.94 56 98.11 98.11 1.12e-28 DBJ BAI66111 "calmodulin [Oryzias latipes]" 77.94 56 100.00 100.00 9.58e-30 EMBL CAB51566 "calmodulin [Drosophila melanogaster]" 79.41 80 98.15 100.00 1.05e-29 EMBL CAB65357 "putative calmodulin [Phallusia mammillata]" 82.35 71 98.21 100.00 1.13e-30 EMBL CCJ31183 "unnamed protein product [Pneumocystis jirovecii]" 100.00 179 97.06 98.53 9.07e-39 GB AAB87698 "calmodulin [Sus scrofa]" 100.00 86 100.00 100.00 7.78e-41 GB AAC23998 "calmodulin, partial [Xiphias gladius]" 51.47 35 100.00 100.00 2.85e-15 GB AAC23999 "calmodulin, partial [Xiphias gladius]" 51.47 35 100.00 100.00 2.85e-15 GB AAH07965 "CALM1 protein [Homo sapiens]" 100.00 113 100.00 100.00 1.55e-40 GB AAH10730 "Calm2 protein, partial [Mus musculus]" 91.18 97 100.00 100.00 3.16e-36 REF XP_001687795 "Anopheles gambiae str. PEST AGAP012844-PA [Anopheles gambiae str. PEST]" 80.88 98 98.18 100.00 2.85e-30 REF XP_001869425 "calmodulin [Culex quinquefasciatus]" 55.88 66 97.37 100.00 7.13e-17 REF XP_002404770 "calmodulin, putative [Ixodes scapularis]" 100.00 159 98.53 100.00 1.74e-39 REF XP_004322571 "PREDICTED: calmodulin [Tursiops truncatus]" 100.00 113 100.00 100.00 1.55e-40 REF XP_004610315 "PREDICTED: calmodulin isoform X3 [Sorex araneus]" 100.00 113 100.00 100.00 1.55e-40 TPG DAA24989 "TPA: calmodulin 2-like isoform 2 [Bos taurus]" 100.00 113 100.00 100.00 1.55e-40 TPG DAA24990 "TPA: calmodulin 2-like isoform 3 [Bos taurus]" 100.00 113 100.00 100.00 1.55e-40 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 Fri Feb 3 17:34:29 2012 ; 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 $Calmodulin_sites_2_and_3 . . . . . . 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 $Calmodulin_sites_2_and_3 'recombinant technology' 'E. coli' . . . pET28a 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 $Calmodulin_sites_2_and_3 0.5 mM '[U-13C; U-15N]' 'Tris d11' 20 mM '11 D' CaCl2 10 mM . KCl 50 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Calmodulin_sites_2_and_3 0.2 mM [U-15N] 'Tris d11' 20 mM '11 D' CaCl2 10 mM . KCl 50 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _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_1H-15N-1H_NOESY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N-1H NOESY-HSQC' _Sample_label . save_ save_SIMULTANEOUS_1H-13C/15N-1H_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'SIMULTANEOUS 1H-13C/15N-1H' _Sample_label . save_ save_NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HSQC _Sample_label . save_ save_AROMATIC_1H-13C-1H_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'AROMATIC 1H-13C-1H' _Sample_label . save_ save_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-HSQC _Sample_label . save_ save_METHYL_1H-13C/15N-1H_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'METHYL 1H-13C/15N-1H NOESY-HSQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 7.4 0 pH temperature 298 0 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 _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 external indirect . . . . DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 external indirect . . . . 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_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name CaM2/3 _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 1 ALA HA H 4.042 0.004 1 2 46 1 ALA HB H 1.494 0.008 1 3 46 1 ALA CA C 51.922 0.034 1 4 46 1 ALA CB C 19.773 0.035 1 5 47 2 GLU HA H 4.39 0.01 1 6 47 2 GLU HB2 H 2.164 0.003 2 7 47 2 GLU HB3 H 1.95 0.008 1 8 47 2 GLU HG2 H 2.328 0.013 1 9 47 2 GLU HG3 H 2.328 0.013 1 10 47 2 GLU C C 177.53 0 1 11 47 2 GLU CA C 56.434 0.114 1 12 47 2 GLU CB C 30.374 0.075 1 13 47 2 GLU CG C 36.204 0.062 1 14 48 3 LEU H H 8.738 0.008 1 15 48 3 LEU HA H 4.107 0.01 1 16 48 3 LEU HB2 H 1.691 0.006 2 17 48 3 LEU HB3 H 1.639 0.019 1 18 48 3 LEU HG H 1.654 0.02 1 19 48 3 LEU HD1 H 0.926 0.009 2 20 48 3 LEU HD2 H 0.873 0.012 2 21 48 3 LEU C C 178.295 0 1 22 48 3 LEU CA C 58.074 0.127 1 23 48 3 LEU CB C 41.826 0.066 1 24 48 3 LEU CG C 27.078 0.013 1 25 48 3 LEU CD1 C 24.571 0.19 2 26 48 3 LEU CD2 C 24.739 0.078 1 27 48 3 LEU N N 123.678 0.041 1 28 49 4 GLN H H 8.545 0.01 1 29 49 4 GLN HA H 3.938 0.01 1 30 49 4 GLN HB2 H 2.114 0.006 2 31 49 4 GLN HB3 H 2.047 0.028 1 32 49 4 GLN HG2 H 2.393 0.023 1 33 49 4 GLN HG3 H 2.393 0.023 1 34 49 4 GLN HE21 H 6.964 0.011 2 35 49 4 GLN HE22 H 7.549 0.008 2 36 49 4 GLN C C 177.167 0 1 37 49 4 GLN CA C 58.189 0.119 1 38 49 4 GLN CB C 28.371 0.143 1 39 49 4 GLN CG C 33.855 0.013 1 40 49 4 GLN CD C 180.267 0.264 1 41 49 4 GLN N N 117.207 0.039 1 42 49 4 GLN NE2 N 113.109 0.253 1 43 50 5 ASP H H 7.702 0.011 1 44 50 5 ASP HA H 4.492 0.028 1 45 50 5 ASP HB2 H 2.746 0.013 1 46 50 5 ASP HB3 H 2.746 0.013 1 47 50 5 ASP C C 177.891 0 1 48 50 5 ASP CA C 56.595 0.19 1 49 50 5 ASP CB C 40.624 0.112 1 50 50 5 ASP N N 118.666 0.029 1 51 51 6 MET H H 7.837 0.013 1 52 51 6 MET HA H 4.219 0.013 1 53 51 6 MET HB2 H 2.163 0.017 2 54 51 6 MET HB3 H 2.066 0.042 1 55 51 6 MET HG2 H 2.571 0.01 2 56 51 6 MET HG3 H 2.487 0.016 1 57 51 6 MET C C 178.019 0 1 58 51 6 MET CA C 58.136 0.125 1 59 51 6 MET CB C 32.871 0.055 1 60 51 6 MET CG C 32.259 0.181 1 61 51 6 MET N N 119.74 0.033 1 62 52 7 ILE H H 7.884 0.011 1 63 52 7 ILE HA H 3.565 0.01 1 64 52 7 ILE HB H 1.874 0.013 1 65 52 7 ILE HG12 H 0.952 0.01 2 66 52 7 ILE HG13 H 1.615 0.004 2 67 52 7 ILE HG2 H 0.81 0.008 1 68 52 7 ILE HD1 H 0.797 0.015 1 69 52 7 ILE C C 177.056 0 1 70 52 7 ILE CA C 64.685 0.134 1 71 52 7 ILE CB C 37.954 0.088 1 72 52 7 ILE CG1 C 29.166 0.059 1 73 52 7 ILE CG2 C 16.753 0.047 1 74 52 7 ILE CD1 C 13.053 0.054 1 75 52 7 ILE N N 118.726 0.038 1 76 53 8 ASN H H 8.252 0.009 1 77 53 8 ASN HA H 4.245 0.075 1 78 53 8 ASN HB2 H 2.874 0.007 1 79 53 8 ASN HB3 H 2.874 0.007 1 80 53 8 ASN HD21 H 7.804 0.009 2 81 53 8 ASN HD22 H 6.952 0.009 2 82 53 8 ASN C C 176.988 0 1 83 53 8 ASN CA C 55.719 0.136 1 84 53 8 ASN CB C 38.097 0.078 1 85 53 8 ASN CG C 176.425 0.013 1 86 53 8 ASN N N 117.27 0.054 1 87 53 8 ASN ND2 N 111.855 0.225 1 88 54 9 GLU H H 7.697 0.011 1 89 54 9 GLU HA H 4.143 0.03 1 90 54 9 GLU HB2 H 2.092 0.01 1 91 54 9 GLU HB3 H 2.092 0.01 1 92 54 9 GLU HG2 H 2.427 0 1 93 54 9 GLU HG3 H 2.427 0 1 94 54 9 GLU CA C 58.796 0.008 1 95 54 9 GLU CB C 30.356 0.109 1 96 54 9 GLU N N 117.156 0.052 1 97 55 10 VAL H H 7.462 0.005 1 98 55 10 VAL HA H 4.298 0.014 1 99 55 10 VAL HB H 2.249 0.008 1 100 55 10 VAL HG1 H 0.917 0.014 2 101 55 10 VAL HG2 H 0.971 0.008 2 102 55 10 VAL C C 176.32 0 1 103 55 10 VAL CA C 61.913 0.102 1 104 55 10 VAL CB C 32.838 0.092 1 105 55 10 VAL CG1 C 21.96 0.076 2 106 55 10 VAL CG2 C 20.653 0.058 2 107 55 10 VAL N N 111.943 0.077 1 108 56 11 ASP H H 7.965 0.012 1 109 56 11 ASP HA H 4.574 0.013 1 110 56 11 ASP HB2 H 2.718 0.004 1 111 56 11 ASP HB3 H 2.718 0.004 1 112 56 11 ASP CA C 54.595 0.365 1 113 56 11 ASP CB C 41.07 0.288 1 114 56 11 ASP N N 120.981 0.036 1 115 57 12 ALA H H 8.215 0.016 1 116 57 12 ALA HA H 4.17 0.011 1 117 57 12 ALA HB H 1.538 0.008 1 118 57 12 ALA C C 178.644 0 1 119 57 12 ALA CA C 54.619 0.088 1 120 57 12 ALA CB C 19.509 0.066 1 121 57 12 ALA N N 130.892 0.098 1 122 58 13 ASP H H 8.131 0.011 1 123 58 13 ASP HA H 4.644 0.019 1 124 58 13 ASP HB2 H 3.048 0.008 2 125 58 13 ASP HB3 H 2.693 0.028 1 126 58 13 ASP C C 177.667 0 1 127 58 13 ASP CA C 53.016 0.066 1 128 58 13 ASP CB C 39.769 0.086 1 129 58 13 ASP N N 113.75 0.058 1 130 59 14 GLY H H 7.745 0.025 1 131 59 14 GLY HA2 H 3.885 0.014 2 132 59 14 GLY HA3 H 3.82 0.013 1 133 59 14 GLY C C 175.106 0 1 134 59 14 GLY CA C 47.11 0.089 1 135 59 14 GLY N N 109.022 0.029 1 136 60 15 ASN H H 8.176 0.016 1 137 60 15 ASN HB2 H 3.261 0 2 138 60 15 ASN HB3 H 2.604 0 1 139 60 15 ASN HD21 H 7.977 0.013 2 140 60 15 ASN HD22 H 6.728 0.01 2 141 60 15 ASN C C 178.769 0 1 142 60 15 ASN CA C 52.54 0 1 143 60 15 ASN CB C 38.112 0 1 144 60 15 ASN N N 118.811 0.045 1 145 60 15 ASN ND2 N 115.698 0.056 1 146 61 16 GLY H H 10.594 0.024 1 147 61 16 GLY HA2 H 4.161 0.015 2 148 61 16 GLY HA3 H 3.515 0.018 1 149 61 16 GLY C C 173.348 0 1 150 61 16 GLY CA C 45.694 0.029 1 151 61 16 GLY N N 113.692 0.157 1 152 62 17 THR H H 7.681 0.012 1 153 62 17 THR HA H 4.743 0.006 1 154 62 17 THR HB H 3.85 0.005 1 155 62 17 THR HG2 H 0.879 0.005 1 156 62 17 THR C C 173.019 0 1 157 62 17 THR CA C 59.471 0.141 1 158 62 17 THR CB C 71.651 0.073 1 159 62 17 THR CG2 C 21.853 0.047 1 160 62 17 THR N N 110.355 0.037 1 161 63 18 ILE H H 8.968 0.016 1 162 63 18 ILE HA H 5.269 0.005 1 163 63 18 ILE HB H 2.217 0.011 1 164 63 18 ILE HG12 H 1.181 0.024 2 165 63 18 ILE HG13 H 1.449 0.005 2 166 63 18 ILE HG2 H 1.24 0.021 1 167 63 18 ILE HD1 H 0.8 0.01 1 168 63 18 ILE C C 175.735 0 1 169 63 18 ILE CA C 59.665 0.191 1 170 63 18 ILE CB C 39.141 0.131 1 171 63 18 ILE CG1 C 27.561 0.061 1 172 63 18 ILE CG2 C 18.288 0.069 1 173 63 18 ILE CD1 C 13.12 0.068 1 174 63 18 ILE N N 126.212 0.075 1 175 64 19 ASP H H 8.916 0.011 1 176 64 19 ASP HA H 5.246 0.007 1 177 64 19 ASP HB2 H 3.202 0.013 2 178 64 19 ASP HB3 H 2.83 0.012 1 179 64 19 ASP C C 175.589 0 1 180 64 19 ASP CA C 52.113 0.064 1 181 64 19 ASP CB C 42.151 0.088 1 182 64 19 ASP N N 128.895 0.058 1 183 65 20 PHE H H 8.835 0.039 1 184 65 20 PHE HA H 3.889 0.02 1 185 65 20 PHE HB2 H 2.832 0.006 2 186 65 20 PHE HB3 H 2.082 0.004 1 187 65 20 PHE HD1 H 6.618 0.004 1 188 65 20 PHE HD2 H 6.618 0.004 1 189 65 20 PHE HE1 H 7.191 0.007 1 190 65 20 PHE HE2 H 7.191 0.007 1 191 65 20 PHE HZ H 7.174 0.007 1 192 65 20 PHE CA C 64.038 0.044 1 193 65 20 PHE CB C 36.019 0.065 1 194 65 20 PHE CD1 C 131.801 0.062 1 195 65 20 PHE CD2 C 131.801 0.062 1 196 65 20 PHE CE1 C 131.22 0.153 1 197 65 20 PHE CE2 C 131.22 0.153 1 198 65 20 PHE CZ C 129.278 0.136 1 199 65 20 PHE N N 117.754 0.044 1 200 66 21 PRO HA H 3.948 0.012 1 201 66 21 PRO HB2 H 2.251 0.012 1 202 66 21 PRO HB3 H 2.251 0.012 1 203 66 21 PRO HG2 H 2.218 0.009 2 204 66 21 PRO HG3 H 1.928 0.007 1 205 66 21 PRO HD2 H 3.796 0.007 1 206 66 21 PRO HD3 H 3.796 0.007 1 207 66 21 PRO C C 180.26 0 1 208 66 21 PRO CA C 66.688 0.044 1 209 66 21 PRO CB C 30.666 0.106 1 210 66 21 PRO CG C 28.383 0.102 1 211 66 21 PRO CD C 48.96 0.027 1 212 67 22 GLU H H 8.34 0.012 1 213 67 22 GLU HA H 4.127 0.032 1 214 67 22 GLU HB2 H 2.114 0.019 2 215 67 22 GLU HB3 H 2.094 0.018 1 216 67 22 GLU HG2 H 3.049 0.01 2 217 67 22 GLU HG3 H 2.459 0.052 1 218 67 22 GLU C C 179.081 0 1 219 67 22 GLU CA C 58.972 0.112 1 220 67 22 GLU CB C 29.85 0.074 1 221 67 22 GLU CG C 37.291 0.034 1 222 67 22 GLU N N 118.119 0.037 1 223 68 23 PHE H H 8.93 0.019 1 224 68 23 PHE HA H 3.985 0.021 1 225 68 23 PHE HB2 H 3.335 0.014 2 226 68 23 PHE HB3 H 3.233 0.023 1 227 68 23 PHE HD1 H 7.009 0.005 1 228 68 23 PHE HD2 H 7.009 0.005 1 229 68 23 PHE HE1 H 7.331 0.016 1 230 68 23 PHE HE2 H 7.331 0.016 1 231 68 23 PHE HZ H 7.033 0.026 1 232 68 23 PHE C C 176.971 0 1 233 68 23 PHE CA C 61.544 0.055 1 234 68 23 PHE CB C 40.322 0.033 1 235 68 23 PHE CD1 C 131.861 0.099 1 236 68 23 PHE CD2 C 131.861 0.099 1 237 68 23 PHE CE1 C 131.726 0.129 1 238 68 23 PHE CE2 C 131.726 0.129 1 239 68 23 PHE CZ C 133.231 0.032 1 240 68 23 PHE N N 124.068 0.045 1 241 69 24 LEU H H 8.77 0.009 1 242 69 24 LEU HA H 3.603 0.005 1 243 69 24 LEU HB2 H 1.404 0.068 2 244 69 24 LEU HB3 H 1.196 0.007 1 245 69 24 LEU HG H 1.268 0.003 1 246 69 24 LEU HD1 H 0.797 0.009 2 247 69 24 LEU HD2 H 0.773 0.013 2 248 69 24 LEU C C 179.202 0 1 249 69 24 LEU CA C 58.465 0.028 1 250 69 24 LEU CB C 41.172 0.061 1 251 69 24 LEU CG C 26.609 0.058 1 252 69 24 LEU CD1 C 24.868 0.121 1 253 69 24 LEU CD2 C 24.868 0.121 1 254 69 24 LEU N N 120.358 0.046 1 255 70 25 THR H H 7.681 0.014 1 256 70 25 THR HA H 3.851 0.011 1 257 70 25 THR HB H 4.291 0.013 1 258 70 25 THR HG2 H 1.237 0.009 1 259 70 25 THR C C 176.432 0 1 260 70 25 THR CA C 66.35 0.072 1 261 70 25 THR CB C 68.649 0.179 1 262 70 25 THR CG2 C 21.897 0.208 1 263 70 25 THR N N 114.688 0.04 1 264 71 26 MET H H 7.749 0.011 1 265 71 26 MET HA H 3.945 0.01 1 266 71 26 MET HB2 H 2.16 0.014 2 267 71 26 MET HB3 H 2.059 0.015 1 268 71 26 MET HG2 H 2.264 0.065 1 269 71 26 MET HE H 1.243 0.009 1 270 71 26 MET C C 178.112 0 1 271 71 26 MET CA C 58.766 0.093 1 272 71 26 MET CB C 33.079 0.187 1 273 71 26 MET CG C 31.626 0.052 1 274 71 26 MET N N 121.3 0.038 1 275 72 27 MET H H 8.248 0.01 1 276 72 27 MET HA H 4.207 0.007 1 277 72 27 MET HB2 H 1.748 0.004 2 278 72 27 MET HB3 H 1.754 0.029 1 279 72 27 MET HG2 H 1.822 0.053 1 280 72 27 MET HG3 H 1.822 0.053 1 281 72 27 MET HE H 1.458 0 1 282 72 27 MET C C 178.235 0 1 283 72 27 MET CA C 55.805 0.071 1 284 72 27 MET CB C 31.557 0.066 1 285 72 27 MET CG C 32.509 0.039 1 286 72 27 MET N N 116.829 0.027 1 287 73 28 ALA H H 8.192 0.011 1 288 73 28 ALA HA H 4.075 0.013 1 289 73 28 ALA HB H 1.448 0.011 1 290 73 28 ALA C C 179.699 0 1 291 73 28 ALA CA C 55.022 0.041 1 292 73 28 ALA CB C 18.25 0.056 1 293 73 28 ALA N N 122.853 0.037 1 294 74 29 ARG H H 7.681 0.01 1 295 74 29 ARG HA H 4.198 0.013 1 296 74 29 ARG HB2 H 1.941 0.019 2 297 74 29 ARG HB3 H 1.856 0.008 1 298 74 29 ARG HG2 H 1.752 0.013 2 299 74 29 ARG HG3 H 1.662 0.013 1 300 74 29 ARG HD2 H 3.227 0.007 2 301 74 29 ARG HD3 H 3.177 0.004 1 302 74 29 ARG C C 177.379 0 1 303 74 29 ARG CA C 57.677 0.06 1 304 74 29 ARG CB C 30.309 0.098 1 305 74 29 ARG CG C 27.427 0.069 1 306 74 29 ARG CD C 43.428 0.081 1 307 74 29 ARG N N 114.944 0.054 1 308 75 30 LYS H H 7.701 0.019 1 309 75 30 LYS HA H 4.361 0.012 1 310 75 30 LYS HB2 H 1.934 0.011 2 311 75 30 LYS HB3 H 1.789 0.016 1 312 75 30 LYS HG2 H 1.442 0.012 1 313 75 30 LYS HG3 H 1.442 0.012 1 314 75 30 LYS HD2 H 1.662 0.009 1 315 75 30 LYS HD3 H 1.662 0.009 1 316 75 30 LYS HE2 H 2.934 0.019 1 317 75 30 LYS HE3 H 2.934 0.019 1 318 75 30 LYS C C 176.575 0 1 319 75 30 LYS CA C 56.28 0.085 1 320 75 30 LYS CB C 33.279 0.041 1 321 75 30 LYS CG C 24.818 0.055 1 322 75 30 LYS CD C 28.923 0.039 1 323 75 30 LYS CE C 42.022 0.066 1 324 75 30 LYS N N 117.554 0.029 1 325 76 31 MET H H 7.857 0.012 1 326 76 31 MET HA H 4.436 0.012 1 327 76 31 MET HB2 H 2.212 0.006 2 328 76 31 MET HB3 H 2.102 0.084 1 329 76 31 MET HG2 H 2.567 0.019 2 330 76 31 MET HG3 H 2.548 0.021 1 331 76 31 MET C C 175.908 0 1 332 76 31 MET CA C 55.703 0.058 1 333 76 31 MET CB C 32.752 0.143 1 334 76 31 MET CG C 32.231 0.063 1 335 76 31 MET N N 118.468 0.025 1 336 77 32 LYS H H 8.368 0.039 1 337 77 32 LYS HA H 4.347 0.021 1 338 77 32 LYS HB2 H 1.877 0.014 2 339 77 32 LYS HB3 H 1.766 0.047 1 340 77 32 LYS HG2 H 1.444 0.018 1 341 77 32 LYS HG3 H 1.444 0.018 1 342 77 32 LYS HE2 H 3.004 0.002 1 343 77 32 LYS HE3 H 3.004 0.002 1 344 77 32 LYS C C 176.899 0 1 345 77 32 LYS CA C 56.375 0.067 1 346 77 32 LYS CB C 32.986 0.015 1 347 77 32 LYS CG C 24.73 0 1 348 77 32 LYS CE C 42.074 0.027 1 349 77 32 LYS N N 120.615 0.243 1 350 78 33 ASP H H 8.49 0.009 1 351 78 33 ASP HA H 4.559 0.005 1 352 78 33 ASP HB2 H 2.746 0.008 2 353 78 33 ASP HB3 H 2.713 0.016 1 354 78 33 ASP C C 176.407 0 1 355 78 33 ASP CA C 55.132 0.055 1 356 78 33 ASP CB C 40.901 0.077 1 357 78 33 ASP N N 119.816 0.031 1 358 79 34 THR H H 7.793 0.012 1 359 79 34 THR HA H 4.327 0.016 1 360 79 34 THR HB H 4.345 0.004 1 361 79 34 THR HG2 H 1.182 0.008 1 362 79 34 THR C C 174.577 0 1 363 79 34 THR CA C 61.723 0.106 1 364 79 34 THR CB C 69.323 0.13 1 365 79 34 THR CG2 C 21.625 0.079 1 366 79 34 THR N N 111.017 0.045 1 367 80 35 ASP H H 8.156 0.011 1 368 80 35 ASP HA H 4.72 0 1 369 80 35 ASP HB2 H 2.903 0 2 370 80 35 ASP HB3 H 2.718 0.007 1 371 80 35 ASP C C 176.108 0 1 372 80 35 ASP CA C 54.891 0.069 1 373 80 35 ASP CB C 41.44 0.085 1 374 80 35 ASP N N 122.871 0.03 1 375 81 36 SER H H 8.367 0.008 1 376 81 36 SER HA H 4.692 0.02 1 377 81 36 SER HB2 H 4.133 0.011 2 378 81 36 SER HB3 H 4.005 0.015 1 379 81 36 SER C C 175.114 0 1 380 81 36 SER CA C 57.289 0.07 1 381 81 36 SER CB C 64.65 0.064 1 382 81 36 SER N N 115.773 0.034 1 383 82 37 GLU H H 8.896 0.007 1 384 82 37 GLU HA H 3.999 0.007 1 385 82 37 GLU HB2 H 2.194 0.008 2 386 82 37 GLU HB3 H 2.096 0.008 1 387 82 37 GLU HG2 H 2.428 0.016 2 388 82 37 GLU HG3 H 2.331 0.024 1 389 82 37 GLU C C 178.437 0 1 390 82 37 GLU CA C 60.025 0.123 1 391 82 37 GLU CB C 29.818 0.133 1 392 82 37 GLU CG C 37.136 0.047 1 393 82 37 GLU N N 124.24 0.057 1 394 83 38 GLU H H 8.629 0.01 1 395 83 38 GLU HA H 4.05 0.013 1 396 83 38 GLU HB2 H 2.05 0.005 2 397 83 38 GLU HB3 H 2.026 0.021 1 398 83 38 GLU HG2 H 2.344 0.008 1 399 83 38 GLU HG3 H 2.344 0.008 1 400 83 38 GLU C C 179.07 0 1 401 83 38 GLU CA C 59.847 0.027 1 402 83 38 GLU CB C 29.143 0.057 1 403 83 38 GLU CG C 36.196 0.088 1 404 83 38 GLU N N 118.69 0.019 1 405 84 39 GLU H H 7.983 0.017 1 406 84 39 GLU HA H 4.142 0.012 1 407 84 39 GLU HB2 H 2.256 0.007 2 408 84 39 GLU HB3 H 2.102 0.017 1 409 84 39 GLU HG2 H 2.372 0.015 1 410 84 39 GLU HG3 H 2.372 0.015 1 411 84 39 GLU C C 179.88 0 1 412 84 39 GLU CA C 59.501 0.064 1 413 84 39 GLU CB C 29.648 0.066 1 414 84 39 GLU CG C 37.11 0.055 1 415 84 39 GLU N N 119.804 0.024 1 416 85 40 ILE H H 8.071 0.011 1 417 85 40 ILE HA H 4.036 0.008 1 418 85 40 ILE HB H 2.208 0.009 1 419 85 40 ILE HG12 H 1.247 0.011 2 420 85 40 ILE HG13 H 1.796 0.007 2 421 85 40 ILE HG2 H 1.208 0.015 1 422 85 40 ILE HD1 H 0.815 0.075 1 423 85 40 ILE C C 178.297 0 1 424 85 40 ILE CA C 64.627 0.035 1 425 85 40 ILE CB C 37.353 0.084 1 426 85 40 ILE CG1 C 29.033 0.035 1 427 85 40 ILE CG2 C 18.938 0.056 1 428 85 40 ILE CD1 C 12.587 0.098 1 429 85 40 ILE N N 121.996 0.038 1 430 86 41 ARG H H 8.658 0.013 1 431 86 41 ARG HA H 4.087 0.008 1 432 86 41 ARG HB2 H 1.929 0.024 2 433 86 41 ARG HB3 H 1.836 0.008 1 434 86 41 ARG HG2 H 1.508 0.009 2 435 86 41 ARG HG3 H 1.354 0.031 1 436 86 41 ARG HD2 H 2.895 0.02 2 437 86 41 ARG HD3 H 2.828 0.025 1 438 86 41 ARG C C 179.008 0 1 439 86 41 ARG CA C 59.997 0.071 1 440 86 41 ARG CB C 29.664 0.046 1 441 86 41 ARG CG C 28.024 0.085 1 442 86 41 ARG CD C 42.856 0.147 1 443 86 41 ARG N N 121.831 0.044 1 444 87 42 GLU H H 8.05 0.01 1 445 87 42 GLU HA H 4.164 0.011 1 446 87 42 GLU HB2 H 2.159 0.008 2 447 87 42 GLU HB3 H 2.078 0.019 1 448 87 42 GLU HG2 H 2.353 0.009 1 449 87 42 GLU HG3 H 2.353 0.009 1 450 87 42 GLU C C 178.369 0 1 451 87 42 GLU CA C 59.106 0.073 1 452 87 42 GLU CB C 28.992 0.166 1 453 87 42 GLU CG C 35.74 0.061 1 454 87 42 GLU N N 119.509 0.027 1 455 88 43 ALA H H 7.886 0.011 1 456 88 43 ALA HA H 4.155 0.01 1 457 88 43 ALA HB H 1.793 0.016 1 458 88 43 ALA C C 179.183 0 1 459 88 43 ALA CA C 55.075 0.04 1 460 88 43 ALA CB C 17.629 0.056 1 461 88 43 ALA N N 121.955 0.028 1 462 89 44 PHE H H 8.411 0.011 1 463 89 44 PHE HA H 3.252 0.017 1 464 89 44 PHE HB2 H 3.317 0.013 2 465 89 44 PHE HB3 H 2.969 0.008 1 466 89 44 PHE HD1 H 6.595 0.007 1 467 89 44 PHE HD2 H 6.595 0.007 1 468 89 44 PHE HE1 H 7.009 0.007 1 469 89 44 PHE HE2 H 7.009 0.007 1 470 89 44 PHE C C 176.432 0 1 471 89 44 PHE CA C 61.91 0.04 1 472 89 44 PHE CB C 39.36 0.078 1 473 89 44 PHE CD1 C 131.743 0.162 1 474 89 44 PHE CD2 C 131.743 0.162 1 475 89 44 PHE CE1 C 131.362 0.209 1 476 89 44 PHE CE2 C 131.362 0.209 1 477 89 44 PHE N N 118.636 0.042 1 478 90 45 ARG H H 7.828 0.011 1 479 90 45 ARG HA H 3.56 0.746 1 480 90 45 ARG HB2 H 1.951 0.022 1 481 90 45 ARG HB3 H 1.951 0.022 1 482 90 45 ARG HG2 H 1.89 0.009 2 483 90 45 ARG HG3 H 1.679 0.042 1 484 90 45 ARG HD2 H 3.226 0.027 1 485 90 45 ARG HD3 H 3.226 0.027 1 486 90 45 ARG C C 178.342 0 1 487 90 45 ARG CA C 59.117 0.051 1 488 90 45 ARG CB C 30.242 0.115 1 489 90 45 ARG CG C 27.833 0.046 1 490 90 45 ARG CD C 43.511 0 1 491 90 45 ARG N N 116.44 0.025 1 492 91 46 VAL H H 7.553 0.018 1 493 91 46 VAL HA H 3.472 0.013 1 494 91 46 VAL HB H 1.97 0.004 1 495 91 46 VAL HG1 H 0.965 0.009 2 496 91 46 VAL HG2 H 0.605 0.005 2 497 91 46 VAL C C 177.891 0 1 498 91 46 VAL CA C 65.69 0.029 1 499 91 46 VAL CB C 31.549 0.063 1 500 91 46 VAL CG1 C 22.721 0.061 2 501 91 46 VAL CG2 C 20.986 0.052 2 502 91 46 VAL N N 118.09 0.027 1 503 92 47 PHE H H 7.485 0.025 1 504 92 47 PHE HA H 4.369 0.011 1 505 92 47 PHE HB2 H 2.782 0.009 2 506 92 47 PHE HB3 H 2.65 0.03 1 507 92 47 PHE HD1 H 7.293 0.011 1 508 92 47 PHE HD2 H 7.293 0.011 1 509 92 47 PHE HE1 H 7.443 0.063 1 510 92 47 PHE HE2 H 7.443 0.063 1 511 92 47 PHE C C 177.343 0 1 512 92 47 PHE CA C 59.326 0.041 1 513 92 47 PHE CB C 39.987 0.072 1 514 92 47 PHE CD1 C 131.345 0.213 1 515 92 47 PHE CD2 C 131.345 0.213 1 516 92 47 PHE CE1 C 131.207 0.132 1 517 92 47 PHE CE2 C 131.207 0.132 1 518 92 47 PHE N N 116.484 0.036 1 519 93 48 ASP H H 7.887 0.01 1 520 93 48 ASP HA H 4.525 0.005 1 521 93 48 ASP HB2 H 2.432 0.01 2 522 93 48 ASP HB3 H 1.472 0.009 1 523 93 48 ASP C C 177.167 0 1 524 93 48 ASP CA C 52.421 0.089 1 525 93 48 ASP CB C 38.334 0.121 1 526 93 48 ASP N N 118.863 0.046 1 527 94 49 LYS H H 7.675 0.018 1 528 94 49 LYS HA H 3.93 0.01 1 529 94 49 LYS HB2 H 1.852 0.008 2 530 94 49 LYS HB3 H 1.776 0.049 1 531 94 49 LYS HG2 H 1.55 0.02 2 532 94 49 LYS HG3 H 1.471 0.034 1 533 94 49 LYS HD2 H 1.666 0.012 2 534 94 49 LYS HE2 H 3.003 0.005 2 535 94 49 LYS HE3 H 2.917 0.003 1 536 94 49 LYS C C 178.218 0 1 537 94 49 LYS CA C 59.147 0.141 1 538 94 49 LYS CB C 32.909 0.074 1 539 94 49 LYS CG C 24.759 0.064 1 540 94 49 LYS CE C 41.908 0.052 1 541 94 49 LYS N N 125.416 0.042 1 542 95 50 ASP H H 8.108 0.014 1 543 95 50 ASP HA H 4.644 0.024 1 544 95 50 ASP HB2 H 3.041 0.008 2 545 95 50 ASP HB3 H 2.72 0.048 1 546 95 50 ASP C C 177.857 0 1 547 95 50 ASP CA C 52.8 0.122 1 548 95 50 ASP CB C 39.827 0.05 1 549 95 50 ASP N N 114.018 0.061 1 550 96 51 GLY H H 7.67 0.012 1 551 96 51 GLY HA2 H 3.892 0.008 2 552 96 51 GLY HA3 H 3.825 0.028 1 553 96 51 GLY C C 174.916 0 1 554 96 51 GLY CA C 47.159 0.048 1 555 96 51 GLY N N 108.374 0.029 1 556 97 52 ASN H H 8.081 0.012 1 557 97 52 ASN HA H 4.601 0.022 1 558 97 52 ASN HB2 H 3.197 0.056 2 559 97 52 ASN HB3 H 2.623 0.013 1 560 97 52 ASN HD21 H 7.795 0.01 2 561 97 52 ASN HD22 H 6.527 0.01 2 562 97 52 ASN C C 176.169 0 1 563 97 52 ASN CA C 52.792 0.112 1 564 97 52 ASN CB C 37.704 0.107 1 565 97 52 ASN N N 118.295 0.029 1 566 97 52 ASN ND2 N 114.667 0.063 1 567 98 53 GLY H H 10.577 0.01 1 568 98 53 GLY HA2 H 4.159 0.009 2 569 98 53 GLY HA3 H 3.512 0.01 1 570 98 53 GLY C C 172.719 0 1 571 98 53 GLY CA C 45.386 0.043 1 572 98 53 GLY N N 112.54 0.033 1 573 99 54 TYR H H 7.493 0.011 1 574 99 54 TYR HA H 5.211 0.014 1 575 99 54 TYR HB2 H 2.907 0.012 2 576 99 54 TYR HB3 H 2.586 0.008 1 577 99 54 TYR HD1 H 6.849 0.006 1 578 99 54 TYR HD2 H 6.849 0.006 1 579 99 54 TYR HE1 H 6.849 0.005 1 580 99 54 TYR HE2 H 6.849 0.005 1 581 99 54 TYR CA C 55.989 0.021 1 582 99 54 TYR CB C 41.747 0.049 1 583 99 54 TYR CD1 C 117.849 0.015 1 584 99 54 TYR CD2 C 117.849 0.015 1 585 99 54 TYR CE1 C 134.009 0.035 1 586 99 54 TYR CE2 C 134.009 0.035 1 587 99 54 TYR N N 115.245 0.028 1 588 100 55 ILE H H 10.142 0.022 1 589 100 55 ILE HA H 4.903 0.012 1 590 100 55 ILE HB H 1.893 0.008 1 591 100 55 ILE HG12 H 0.404 0.008 2 592 100 55 ILE HG13 H 1.061 0.159 2 593 100 55 ILE HG2 H 0.884 0.008 1 594 100 55 ILE HD1 H 0.235 0.008 1 595 100 55 ILE C C 175.8 0 1 596 100 55 ILE CA C 59.874 0.055 1 597 100 55 ILE CB C 38.646 0.043 1 598 100 55 ILE CG1 C 27.28 0.075 1 599 100 55 ILE CG2 C 17.958 0.072 1 600 100 55 ILE CD1 C 14.446 0.064 1 601 100 55 ILE N N 127.159 0.136 1 602 101 56 SER H H 9.267 0.01 1 603 101 56 SER HA H 4.798 0.05 1 604 101 56 SER HB2 H 4.469 0.013 2 605 101 56 SER HB3 H 3.988 0.006 1 606 101 56 SER C C 174.951 0 1 607 101 56 SER CA C 56.034 0.154 1 608 101 56 SER CB C 66.204 0.098 1 609 101 56 SER N N 124.322 0.054 1 610 102 57 ALA H H 9.189 0.02 1 611 102 57 ALA HA H 3.99 0.024 1 612 102 57 ALA HB H 1.463 0.011 1 613 102 57 ALA C C 179.664 0 1 614 102 57 ALA CA C 56.067 0.042 1 615 102 57 ALA CB C 17.893 0.07 1 616 102 57 ALA N N 123.385 0.066 1 617 103 58 ALA H H 8.305 0.019 1 618 103 58 ALA HA H 4.075 0.015 1 619 103 58 ALA HB H 1.447 0.016 1 620 103 58 ALA C C 181.002 0 1 621 103 58 ALA CA C 55.095 0.095 1 622 103 58 ALA CB C 18.467 0.112 1 623 103 58 ALA N N 118.635 0.045 1 624 104 59 GLU H H 7.762 0.009 1 625 104 59 GLU HA H 4.163 0.013 1 626 104 59 GLU HB2 H 2.413 0.046 1 627 104 59 GLU HB3 H 2.413 0.046 1 628 104 59 GLU HG2 H 2.533 0.033 1 629 104 59 GLU HG3 H 2.533 0.033 1 630 104 59 GLU C C 179.584 0 1 631 104 59 GLU CA C 58.89 0.123 1 632 104 59 GLU CB C 29.739 0.06 1 633 104 59 GLU CG C 37.679 0.074 1 634 104 59 GLU N N 118.963 0.025 1 635 105 60 LEU H H 8.441 0.013 1 636 105 60 LEU HA H 4.041 0.013 1 637 105 60 LEU HB2 H 1.82 0.007 2 638 105 60 LEU HB3 H 1.638 0.014 1 639 105 60 LEU HD1 H 0.783 0.018 2 640 105 60 LEU HD2 H 0.832 0.015 2 641 105 60 LEU C C 178.183 0 1 642 105 60 LEU CA C 57.255 0.039 1 643 105 60 LEU CB C 42.117 0.072 1 644 105 60 LEU CD1 C 24.237 0.08 2 645 105 60 LEU CD2 C 25.204 0.134 1 646 105 60 LEU N N 120.802 0.057 1 647 106 61 ARG H H 7.927 0.012 1 648 106 61 ARG HA H 3.919 0.013 1 649 106 61 ARG HB2 H 1.845 0.012 1 650 106 61 ARG HB3 H 1.845 0.012 1 651 106 61 ARG HG2 H 1.661 0.009 2 652 106 61 ARG HG3 H 1.578 0.028 1 653 106 61 ARG HD2 H 3.184 0.01 1 654 106 61 ARG HD3 H 3.184 0.01 1 655 106 61 ARG C C 177.998 0 1 656 106 61 ARG CA C 59.235 0.129 1 657 106 61 ARG CB C 30.122 0.037 1 658 106 61 ARG CG C 27.589 0.045 1 659 106 61 ARG CD C 43.309 0.195 1 660 106 61 ARG N N 117.908 0.035 1 661 107 62 HIS H H 7.651 0.014 1 662 107 62 HIS HA H 4.391 0.013 1 663 107 62 HIS HB2 H 3.306 0.024 2 664 107 62 HIS HB3 H 3.196 0.011 1 665 107 62 HIS HD2 H 7.038 0.002 1 666 107 62 HIS HE1 H 7.759 0.009 1 667 107 62 HIS C C 177.014 0 1 668 107 62 HIS CA C 58.753 0.083 1 669 107 62 HIS CB C 30.859 0.085 1 670 107 62 HIS CD2 C 159.946 0 1 671 107 62 HIS CE1 C 138.969 0.039 1 672 107 62 HIS N N 117.267 0.057 1 673 108 63 VAL H H 7.464 0.02 1 674 108 63 VAL HA H 3.586 0.057 1 675 108 63 VAL HB H 2.052 0.014 1 676 108 63 VAL HG1 H 0.658 0.01 2 677 108 63 VAL HG2 H 0.65 0.009 2 678 108 63 VAL C C 177.42 0 1 679 108 63 VAL CA C 64.379 0.064 1 680 108 63 VAL CB C 32.167 0.057 1 681 108 63 VAL CG1 C 21.514 0.152 2 682 108 63 VAL CG2 C 21.159 0.054 2 683 108 63 VAL N N 117.487 0.027 1 684 109 64 MET H H 8.042 0.01 1 685 109 64 MET HA H 4.341 0.012 1 686 109 64 MET HB2 H 2.143 0.021 2 687 109 64 MET HB3 H 2.07 0.024 1 688 109 64 MET HG2 H 2.667 0.007 2 689 109 64 MET HG3 H 2.597 0.02 1 690 109 64 MET C C 177.546 0 1 691 109 64 MET CA C 56.708 0.046 1 692 109 64 MET CB C 32.242 0.105 1 693 109 64 MET CG C 32.436 0.13 1 694 109 64 MET N N 117.738 0.036 1 695 110 65 THR H H 7.871 0.008 1 696 110 65 THR HA H 4.257 0.033 1 697 110 65 THR HB H 4.27 0.019 1 698 110 65 THR HG2 H 1.237 0.008 2 699 110 65 THR C C 174.749 0 1 700 110 65 THR CA C 63.415 0.057 1 701 110 65 THR CB C 69.613 0.109 1 702 110 65 THR CG2 C 21.597 0.231 1 703 110 65 THR N N 112.397 0.03 1 704 111 66 ASN H H 8.048 0.006 1 705 111 66 ASN HA H 4.734 0.006 1 706 111 66 ASN HB2 H 2.864 0.011 2 707 111 66 ASN HB3 H 2.729 0.013 1 708 111 66 ASN HD21 H 7.558 0.013 2 709 111 66 ASN HD22 H 6.879 0.027 2 710 111 66 ASN C C 175.074 0 1 711 111 66 ASN CA C 54.039 0.058 1 712 111 66 ASN CB C 39.155 0.057 1 713 111 66 ASN CG C 177.304 0.01 1 714 111 66 ASN N N 119.604 0.045 1 715 111 66 ASN ND2 N 112.919 0.24 1 716 112 67 LEU H H 7.981 0.011 1 717 112 67 LEU HA H 4.367 0.013 1 718 112 67 LEU HB2 H 1.688 0.01 2 719 112 67 LEU HB3 H 1.612 0.024 1 720 112 67 LEU HG H 1.683 0.022 1 721 112 67 LEU HD1 H 0.887 0.017 2 722 112 67 LEU HD2 H 0.846 0.016 2 723 112 67 LEU C C 176.791 0 1 724 112 67 LEU CA C 55.376 0.056 1 725 112 67 LEU CB C 42.539 0.065 1 726 112 67 LEU CG C 26.869 0.094 1 727 112 67 LEU CD1 C 23.346 0.073 2 728 112 67 LEU CD2 C 25.575 0.089 1 729 112 67 LEU N N 121.327 0.032 1 730 113 68 GLY H H 7.876 0.008 1 731 113 68 GLY HA2 H 3.743 0.002 1 732 113 68 GLY HA3 H 3.743 0.002 1 733 113 68 GLY CA C 46.287 0.025 1 734 113 68 GLY N N 114.754 0.027 1 stop_ save_ save_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name CaM2/3 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 LEU N 0.4645 0.134 2 4 GLN N 0.3893 0.0175 3 5 ASP N 0.435 0.0314 4 6 MET N 0.4054 0.0087 5 7 ILE N 0.4005 0.0036 6 8 ASN N 0.4008 0.0114 7 9 GLU N 0.3917 0.0195 8 10 VAL N 0.3984 0.0031 9 11 ASP N 0.3941 0.0122 10 12 ALA N 0.4772 0.0093 11 13 ASP N 0.394 0.0089 12 14 GLY N 0.389 0.0067 13 15 ASN N 0.3741 0.0227 14 16 GLY N 0.3735 0.0182 15 17 THR N 0.3797 0.0119 16 18 ILE N 0.3874 0.0061 17 19 ASP N 0.3388 0.019 18 20 PHE N 0.3752 0.0054 19 22 GLU N 0.3633 0.0173 20 23 PHE N 0.3672 0.003 21 24 LEU N 0.3904 0.0031 22 25 THR N 0.3921 0.0103 23 26 MET N 0.3972 0.0071 24 27 MET N 0.4059 0.012 25 28 ALA N 0.3896 0.0122 26 29 ARG N 0.4088 0.0072 27 30 LYS N 0.4167 0.0119 28 31 MET N 0.4367 0.0113 29 32 LYS N 0.4637 0.018 30 33 ASP N 0.5139 0.0933 31 34 THR N 0.4493 0.0201 32 35 ASP N 0.2814 0.0695 33 36 SER N 0.4479 0.018 34 37 GLU N 0.3981 0.0166 35 38 GLU N 0.3873 0.0057 36 39 GLU N 0.3836 0.0092 37 40 ILE N 0.3999 0.0055 38 41 ARG N 0.3905 0.0029 39 42 GLU N 0.4245 0.0111 40 43 ALA N 0.392 0.0029 41 44 PHE N 0.376 0.0193 42 45 ARG N 0.3779 0.0052 43 46 VAL N 0.3894 0.0089 44 47 PHE N 0.3827 0.0185 45 48 ASP N 0.3975 0.0069 46 49 LYS N 0.4032 0.0034 47 50 ASP N 0.4038 0.0154 48 51 GLY N 0.3752 0.0198 49 52 ASN N 0.376 0.0044 50 53 GLY N 0.384 0.0057 51 54 TYR N 0.3798 0.0101 52 55 ILE N 0.3695 0.0162 53 56 SER N 0.3762 0.0119 54 57 ALA N 0.3694 0.0185 55 59 GLU N 0.4156 0.0105 56 60 LEU N 0.3809 0.007 57 61 ARG N 0.3883 0.0181 58 62 HIS N 0.3807 0.0285 59 63 VAL N 0.3862 0.0057 60 64 MET N 0.4112 0.0157 61 65 THR N 0.4382 0.0338 62 66 ASN N 0.4028 0.022 63 67 LEU N 0.5646 0.0513 64 68 GLY N 0.802 0.005 stop_ save_ save_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type Ny _T2_value_units s _Mol_system_component_name CaM2/3 _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 3 LEU N 0.1225 0.012 8.163265306 2.399000416 2 4 GLN N 0.1126 0.0007 8.880994671 0.162082096 3 5 ASP N 0.1226 0.0042 8.156606852 0.846264593 4 6 MET N 0.1296 0.0031 7.716049383 0.553697988 5 7 ILE N 0.1296 0.0056 7.716049383 1.003800869 6 8 ASN N 0.116 0.0023 8.620689655 0.521700357 7 9 GLU N 0.1158 0.0009 8.635578584 0.210520193 8 10 VAL N 0.0687 0.0012 14.55392228 0.781603452 9 11 ASP N 0.12 0.0033 8.333333333 0.691666667 10 12 ALA N 0.0984 0.0026 10.16776817 0.815695891 11 13 ASP N 0.1145 0.0015 8.733624454 0.35010774 12 14 GLY N 0.1463 0.003 6.835269993 0.423291498 13 15 ASN N 0.1327 0.0023 7.535795026 0.395245918 14 16 GLY N 0.1112 0.0023 8.992805755 0.545876249 15 17 THR N 0.1246 0.0017 8.025682183 0.334296072 16 18 ILE N 0.0996 0.0026 10.04419446 0.771776693 17 19 ASP N 0.124 0.0046 8.064516129 0.897502601 18 20 PHE N 0.1324 0.0006 7.552870091 0.100628873 19 22 GLU N 0.1396 0.0038 7.163323782 0.580352378 20 23 PHE N 0.1402 0.003 7.132667618 0.46397952 21 24 LEU N 0.1401 0.0008 7.137758744 0.125178253 22 25 THR N 0.1565 0.006 6.389776358 0.730026845 23 26 MET N 0.1251 0.0026 7.993605116 0.500319169 24 27 MET N 0.1378 0.0054 7.256894049 0.856292433 25 28 ALA N 0.1389 0.0015 7.199424046 0.239462484 26 29 ARG N 0.1227 0.0033 8.14995925 0.653590864 27 30 LYS N 0.1265 0.0047 7.90513834 0.877376619 28 31 MET N 0.1271 0.0052 7.867820614 0.956395189 29 32 LYS N 0.1173 0.0031 8.52514919 0.665005244 30 33 ASP N 0.1196 0.0101 8.361204013 2.118264896 31 34 THR N 0.1116 0.0074 8.960573477 1.780070914 32 35 ASP N 0.1204 0.0051 8.305647841 1.05752144 33 36 SER N 0.1484 0.0048 6.738544474 0.656599414 34 37 GLU N 0.1152 0.0027 8.680555556 0.60583044 35 38 GLU N 0.1199 0.0033 8.34028357 0.686560457 36 39 GLU N 0.1276 0.002 7.836990596 0.374038188 37 40 ILE N 0.141 0.0028 7.092198582 0.428549872 38 41 ARG N 0.1445 0.0035 6.920415225 0.5086146 39 42 GLU N 0.1378 0.0017 7.256894049 0.262259306 40 43 ALA N 0.1498 0.0039 6.675567423 0.525400133 41 44 PHE N 0.1284 0.0033 7.788161994 0.60230879 42 45 ARG N 0.1349 0.0035 7.412898443 0.580283229 43 46 VAL N 0.1383 0.0028 7.23065799 0.440740758 44 47 PHE N 0.1269 0.0021 7.880220646 0.385627819 45 48 ASP N 0.1209 0.0028 8.271298594 0.58083809 46 49 LYS N 0.1417 0.0024 7.05716302 0.35410324 47 50 ASP N 0.128 0.0018 7.8125 0.335083008 48 51 GLY N 0.1397 0.0102 7.158196135 1.56793702 49 52 ASN N 0.1171 0.0037 8.53970965 0.816049112 50 53 GLY N 0.1388 0.0059 7.204610951 0.918743616 51 54 TYR N 0.1305 0.0021 7.662835249 0.37345312 52 55 ILE N 0.0716 0.0014 13.96258028 0.795410885 53 56 SER N 0.1135 0.003 8.810572687 0.691649362 54 57 ALA N 0.1025 0.0027 9.756097561 0.770969661 55 59 GLU N 0.1275 0.0022 7.843137255 0.413379469 56 60 LEU N 0.1264 0.0036 7.911392405 0.666584882 57 61 ARG N 0.1236 0.0039 8.090614887 0.771750401 58 62 HIS N 0.0907 0.0016 11.03022281 0.57304599 59 63 VAL N 0.1238 0.0013 8.077544426 0.258377027 60 64 MET N 0.1102 0.0024 9.074410163 0.592883423 61 65 THR N 0.1104 0.0091 9.057971014 2.232494486 62 66 ASN N 0.142 0.0022 7.042253521 0.319877009 63 67 LEU N 0.1473 0.0087 6.788866259 1.202915203 64 68 GLY N 0.3205 0.0206 3.120124805 0.60163405 stop_ save_ save_heteronucl_NOE_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name CaM2/3 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'H N' _NOE_reference_value 0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 LEU 0.786 . 4 GLN 0.56 . 5 ASP 0.577 . 6 MET 0.567 . 7 ILE 0.603 . 8 ASN 0.562 . 9 GLU 0.675 . 10 VAL 0.554 . 11 ASP 0.783 . 12 ALA 0.582 . 13 ASP 0.778 . 14 GLY 0.681 . 15 ASN 0.638 . 16 GLY 0.864 . 17 THR 0.752 . 18 ILE 0.82 . 19 ASP 0.604 . 20 PHE 0.734 . 22 GLU 0.668 . 23 PHE 0.659 . 24 LEU 0.766 . 25 THR 0.755 . 26 MET 0.746 . 27 MET 0.65 . 28 ALA 0.607 . 29 ARG 0.557 . 30 LYS 0.562 . 31 MET 0.497 . 32 LYS 0.541 . 33 ASP 0.448 . 34 THR 0.377 . 35 ASP 0.729 . 36 SER 0.434 . 37 GLU 0.65 . 38 GLU 0.56 . 39 GLU 0.654 . 40 ILE 0.716 . 41 ARG 0.667 . 42 GLU 0.692 . 43 ALA 0.69 . 44 PHE 0.792 . 45 ARG 0.631 . 46 VAL 0.638 . 47 PHE 0.587 . 48 ASP 0.677 . 49 LYS 0.734 . 50 ASP 0.696 . 51 GLY 0.755 . 52 ASN 0.788 . 53 GLY 0.621 . 54 TYR 0.674 . 55 ILE 0.7 . 56 SER 0.789 . 57 ALA 0.791 . 59 GLU 0.676 . 60 LEU 0.693 . 61 ARG 0.621 . 62 HIS 0.688 . 63 VAL 0.552 . 64 MET 0.586 . 65 THR 0.447 . 66 ASN 0.529 . 67 LEU -0.079 . 68 GLY -0.752 . stop_ save_