data_17807 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Ca2+/calmodulin complexed with a peptide representing the calmodulin-binding domain of L-selectin ; _BMRB_accession_number 17807 _BMRB_flat_file_name bmr17807.str _Entry_type original _Submission_date 2011-07-25 _Accession_date 2011-07-25 _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 Gifford Jessica L. . 2 Ishida Hiroaki . . 3 Vogel Hans J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 251 "13C chemical shifts" 438 "15N chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-27 update BMRB 'update entry citation' 2012-06-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Insights into Calmodulin-regulated L-selectin Ectodomain Shedding.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22711531 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gifford Jessica L. . 2 Ishida Hiroaki . . 3 Vogel Hans J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 32 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 26513 _Page_last 26527 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ca2+/CaM L-selectin peptide complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Calmodulin $CaM 'L-selectin binding domain peptide' $bind_dom 'CALCIUM ION_1' $CA 'CALCIUM ION_2' $CA 'CALCIUM ION_3' $CA 'CALCIUM ION_4' $CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CaM _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Calmodulin _Molecular_mass 16535.299 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 147 _Mol_residue_sequence ; DQLTEEQIAEFKEAFSLFDK DGDGTITTKELGTVMRSLGQ NPTEAELQDMINEVDADGNG TIDFPEFLTMMARKMKDTDS EEEIREAFRVFDKDGNGYIS AAELRHVMTNLGEKLTDEEV DEMIREADIDGDGQVNYEEF VQMMTAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ASP 2 3 GLN 3 4 LEU 4 5 THR 5 6 GLU 6 7 GLU 7 8 GLN 8 9 ILE 9 10 ALA 10 11 GLU 11 12 PHE 12 13 LYS 13 14 GLU 14 15 ALA 15 16 PHE 16 17 SER 17 18 LEU 18 19 PHE 19 20 ASP 20 21 LYS 21 22 ASP 22 23 GLY 23 24 ASP 24 25 GLY 25 26 THR 26 27 ILE 27 28 THR 28 29 THR 29 30 LYS 30 31 GLU 31 32 LEU 32 33 GLY 33 34 THR 34 35 VAL 35 36 MET 36 37 ARG 37 38 SER 38 39 LEU 39 40 GLY 40 41 GLN 41 42 ASN 42 43 PRO 43 44 THR 44 45 GLU 45 46 ALA 46 47 GLU 47 48 LEU 48 49 GLN 49 50 ASP 50 51 MET 51 52 ILE 52 53 ASN 53 54 GLU 54 55 VAL 55 56 ASP 56 57 ALA 57 58 ASP 58 59 GLY 59 60 ASN 60 61 GLY 61 62 THR 62 63 ILE 63 64 ASP 64 65 PHE 65 66 PRO 66 67 GLU 67 68 PHE 68 69 LEU 69 70 THR 70 71 MET 71 72 MET 72 73 ALA 73 74 ARG 74 75 LYS 75 76 MET 76 77 LYS 77 78 ASP 78 79 THR 79 80 ASP 80 81 SER 81 82 GLU 82 83 GLU 83 84 GLU 84 85 ILE 85 86 ARG 86 87 GLU 87 88 ALA 88 89 PHE 89 90 ARG 90 91 VAL 91 92 PHE 92 93 ASP 93 94 LYS 94 95 ASP 95 96 GLY 96 97 ASN 97 98 GLY 98 99 TYR 99 100 ILE 100 101 SER 101 102 ALA 102 103 ALA 103 104 GLU 104 105 LEU 105 106 ARG 106 107 HIS 107 108 VAL 108 109 MET 109 110 THR 110 111 ASN 111 112 LEU 112 113 GLY 113 114 GLU 114 115 LYS 115 116 LEU 116 117 THR 117 118 ASP 118 119 GLU 119 120 GLU 120 121 VAL 121 122 ASP 122 123 GLU 123 124 MET 124 125 ILE 125 126 ARG 126 127 GLU 127 128 ALA 128 129 ASP 129 130 ILE 130 131 ASP 131 132 GLY 132 133 ASP 133 134 GLY 134 135 GLN 135 136 VAL 136 137 ASN 137 138 TYR 138 139 GLU 139 140 GLU 140 141 PHE 141 142 VAL 142 143 GLN 143 144 MET 144 145 MET 145 146 THR 146 147 ALA 147 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 15184 calmodulin 100.00 148 100.00 100.00 2.42e-99 BMRB 15185 calmodulin 100.00 148 100.00 100.00 2.42e-99 BMRB 15186 calmodulin 100.00 148 100.00 100.00 2.42e-99 BMRB 15187 calmodulin 100.00 148 100.00 100.00 2.42e-99 BMRB 15188 calmodulin 100.00 148 99.32 100.00 5.80e-99 BMRB 15191 Calmodulin 100.00 148 100.00 100.00 2.42e-99 BMRB 15470 calmodulin 100.00 148 99.32 100.00 8.41e-99 BMRB 15624 Calmodulin 100.00 148 100.00 100.00 2.42e-99 BMRB 15650 calmodulin 100.00 148 99.32 100.00 1.50e-98 BMRB 15852 calmodulin 100.00 148 99.32 100.00 1.50e-98 BMRB 1634 calmodulin 100.00 148 97.28 99.32 1.19e-96 BMRB 16418 apoCaM 100.00 148 100.00 100.00 2.42e-99 BMRB 16465 entity_1 100.00 148 100.00 100.00 2.42e-99 BMRB 1648 calmodulin 100.00 148 97.28 99.32 1.19e-96 BMRB 16764 CALMODULIN 100.00 150 100.00 100.00 2.59e-99 BMRB 17264 calmodulin 100.00 148 100.00 100.00 2.42e-99 BMRB 17360 entity_1 100.00 148 100.00 100.00 2.42e-99 BMRB 17771 Calmodulin 100.00 148 100.00 100.00 2.42e-99 BMRB 18027 CaM 100.00 148 100.00 100.00 2.42e-99 BMRB 18028 CaM 100.00 148 100.00 100.00 2.42e-99 BMRB 18556 Calmodulin 100.00 148 98.64 99.32 1.44e-97 BMRB 19036 calmodulin 100.00 148 100.00 100.00 2.42e-99 BMRB 19238 Calmodulin_prototypical_calcium_sensor 100.00 148 100.00 100.00 2.42e-99 BMRB 19586 entity_1 100.00 148 100.00 100.00 2.42e-99 BMRB 19604 calmodulin 100.00 148 100.00 100.00 2.42e-99 BMRB 25253 CaM 100.00 148 98.64 99.32 5.89e-97 BMRB 25257 CaM 100.00 148 98.64 99.32 5.89e-97 BMRB 26503 Calmodulin 100.00 148 100.00 100.00 2.42e-99 BMRB 26626 CaM 100.00 148 100.00 100.00 2.42e-99 BMRB 26627 CaM 100.00 148 100.00 100.00 2.42e-99 BMRB 4056 calmodulin 100.00 148 100.00 100.00 2.42e-99 BMRB 4270 calmodulin 100.00 148 100.00 100.00 2.42e-99 BMRB 4284 Calmodulin 100.00 148 100.00 100.00 2.42e-99 BMRB 4310 calmodulin 100.00 148 100.00 100.00 2.42e-99 PDB 1A29 "Calmodulin Complexed With Trifluoperazine (1:2 Complex)" 100.00 148 100.00 100.00 2.42e-99 PDB 1CFC "Calcium-Free Calmodulin" 100.00 148 100.00 100.00 2.42e-99 PDB 1CFD "Calcium-Free Calmodulin" 100.00 148 100.00 100.00 2.42e-99 PDB 1CFF "Nmr Solution Structure Of A Complex Of Calmodulin With A Binding Peptide Of The Ca2+-Pump" 100.00 148 100.00 100.00 2.42e-99 PDB 1CKK "CalmodulinRAT CA2+CALMODULIN DEPENDENT PROTEIN KINASE Fragment" 100.00 148 100.00 100.00 2.42e-99 PDB 1CLL "Calmodulin Structure Refined At 1.7 Angstroms Resolution" 100.00 148 100.00 100.00 2.42e-99 PDB 1CM1 "Motions Of Calmodulin-Single-Conformer Refinement" 100.00 148 100.00 100.00 2.42e-99 PDB 1CM4 "Motions Of Calmodulin-four-conformer Refinement" 100.00 148 100.00 100.00 2.42e-99 PDB 1CTR "Drug Binding By Calmodulin: Crystal Structure Of A Calmodulin-Trifluoperazine Complex" 100.00 148 100.00 100.00 2.42e-99 PDB 1DMO "Calmodulin, Nmr, 30 Structures" 100.00 148 99.32 100.00 8.41e-99 PDB 1G4Y "1.60 A Crystal Structure Of The Gating Domain From Small Conductance Potassium Channel Complexed With Calcium-Calmodulin" 100.00 148 100.00 100.00 2.42e-99 PDB 1IQ5 "CalmodulinNEMATODE CA2+CALMODULIN DEPENDENT KINASE KINASE Fragment" 100.00 149 100.00 100.00 2.89e-99 PDB 1IWQ "Crystal Structure Of Marcks Calmodulin Binding Domain Peptide Complexed With Ca2+CALMODULIN" 100.00 148 100.00 100.00 2.42e-99 PDB 1K90 "Crystal Structure Of The Adenylyl Cyclase Domain Of Anthrax Edema Factor (Ef) In Complex With Calmodulin And 3' Deoxy-Atp" 100.00 148 100.00 100.00 2.42e-99 PDB 1K93 "Crystal Structure Of The Adenylyl Cyclase Domain Of Anthrax Edema Factor (Ef) In Complex With Calmodulin" 97.96 144 100.00 100.00 6.07e-97 PDB 1L7Z "Crystal Structure Of Ca2+/calmodulin Complexed With Myristoylated Cap-23/nap-22 Peptide" 100.00 148 100.00 100.00 2.42e-99 PDB 1LIN "Calmodulin Complexed With Trifluoperazine (1:4 Complex)" 100.00 148 100.00 100.00 2.42e-99 PDB 1LVC "Crystal Structure Of The Adenylyl Cyclase Domain Of Anthrax Edema Factor (Ef) In Complex With Calmodulin And 2' Deoxy, 3' Anthr" 100.00 149 100.00 100.00 2.89e-99 PDB 1MUX "Solution Nmr Structure Of CalmodulinW-7 Complex: The Basis Of Diversity In Molecular Recognition, 30 Structures" 100.00 148 100.00 100.00 2.42e-99 PDB 1MXE "Structure Of The Complex Of Calmodulin With The Target Sequence Of Camki" 100.00 148 97.96 99.32 3.64e-97 PDB 1NWD "Solution Structure Of Ca2+CALMODULIN BOUND TO THE C- Terminal Domain Of Petunia Glutamate Decarboxylase" 100.00 148 100.00 100.00 2.42e-99 PDB 1OOJ "Structural Genomics Of Caenorhabditis Elegans : Calmodulin" 100.00 149 97.96 98.64 9.75e-97 PDB 1PRW "Crystal Structure Of Bovine Brain Ca++ Calmodulin In A Compact Form" 100.00 149 99.32 99.32 2.43e-98 PDB 1QIV "Calmodulin Complexed With N-(3,3,-Diphenylpropyl)-N'-[1-R-( 3,4-Bis-Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd), 1:2 Complex" 100.00 148 100.00 100.00 2.42e-99 PDB 1QIW "Calmodulin Complexed With N-(3,3,-Diphenylpropyl)-N'-[1-R-( 3,4-Bis-Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd)" 100.00 148 100.00 100.00 2.42e-99 PDB 1QX5 "Crystal Structure Of Apocalmodulin" 100.00 148 100.00 100.00 2.42e-99 PDB 1S26 "Structure Of Anthrax Edema Factor-calmodulin-alpha,beta- Methyleneadenosine 5'-triphosphate Complex Reveals An Alternative Mode" 100.00 148 100.00 100.00 2.42e-99 PDB 1SK6 "Crystal Structure Of The Adenylyl Cyclase Domain Of Anthrax Edema Factor (Ef) In Complex With Calmodulin, 3',5' Cyclic Amp (Cam" 100.00 148 100.00 100.00 2.42e-99 PDB 1SY9 "Structure Of Calmodulin Complexed With A Fragment Of The Olfactory Cng Channel" 100.00 148 100.00 100.00 2.42e-99 PDB 1UP5 "Chicken Calmodulin" 100.00 148 99.32 99.32 2.35e-98 PDB 1WRZ "Calmodulin Complexed With A Peptide From A Human Death-Associated Protein Kinase" 100.00 149 100.00 100.00 2.89e-99 PDB 1X02 "Solution Structure Of Stereo Array Isotope Labeled (Sail) Calmodulin" 100.00 148 100.00 100.00 2.42e-99 PDB 1XA5 "Structure Of Calmodulin In Complex With Kar-2, A Bis-Indol Alkaloid" 100.00 148 100.00 100.00 2.42e-99 PDB 1XFU "Crystal Structure Of Anthrax Edema Factor (ef) Truncation Mutant, Ef-delta 64 In Complex With Calmodulin" 100.00 149 99.32 100.00 4.98e-99 PDB 1XFV "Crystal Structure Of Anthrax Edema Factor (Ef) In Complex With Calmodulin And 3' Deoxy-Atp" 100.00 149 99.32 100.00 4.98e-99 PDB 1XFW "Crystal Structure Of Anthrax Edema Factor (Ef) In Complex With Calmodulin And 3'5' Cyclic Amp (Camp)" 100.00 149 99.32 100.00 4.98e-99 PDB 1XFY "Crystal Structure Of Anthrax Edema Factor (Ef) In Complex With Calmodulin" 100.00 149 99.32 100.00 4.98e-99 PDB 1XFZ "Crystal Structure Of Anthrax Edema Factor (ef) In Complex With Calmodulin In The Presence Of 1 Millimolar Exogenously Added Cal" 100.00 149 99.32 100.00 4.98e-99 PDB 1Y0V "Crystal Structure Of Anthrax Edema Factor (Ef) In Complex With Calmodulin And Pyrophosphate" 97.96 146 100.00 100.00 3.16e-97 PDB 1YR5 "1.7-A Structure Of Calmodulin Bound To A Peptide From Dap Kinase" 100.00 148 100.00 100.00 2.42e-99 PDB 2BBM "Solution Structure Of A Calmodulin-Target Peptide Complex By Multidimensional Nmr" 100.00 148 97.96 99.32 3.64e-97 PDB 2BBN "Solution Structure Of A Calmodulin-Target Peptide Complex By Multidimensional Nmr" 100.00 148 97.96 99.32 3.64e-97 PDB 2BCX "Crystal Structure Of Calmodulin In Complex With A Ryanodine Receptor Peptide" 100.00 148 100.00 100.00 2.42e-99 PDB 2BKH "Myosin Vi Nucleotide-Free (Mdinsert2) Crystal Structure" 100.00 149 97.96 99.32 4.07e-97 PDB 2BKI "Myosin Vi Nucleotide-free (mdinsert2-iq) Crystal Structure" 100.00 149 100.00 100.00 2.89e-99 PDB 2DFS "3-D Structure Of Myosin-V Inhibited State" 100.00 148 100.00 100.00 2.42e-99 PDB 2F2O "Structure Of Calmodulin Bound To A Calcineurin Peptide: A New Way Of Making An Old Binding Mode" 100.00 179 100.00 100.00 3.94e-99 PDB 2F2P "Structure Of Calmodulin Bound To A Calcineurin Peptide: A New Way Of Making An Old Binding Mode" 100.00 179 100.00 100.00 3.94e-99 PDB 2F3Y "CalmodulinIQ DOMAIN COMPLEX" 100.00 148 100.00 100.00 2.42e-99 PDB 2F3Z "CalmodulinIQ-Aa Domain Complex" 100.00 148 100.00 100.00 2.42e-99 PDB 2FOT "Crystal Structure Of The Complex Between Calmodulin And Alphaii-Spectrin" 100.00 148 100.00 100.00 2.42e-99 PDB 2HQW "Crystal Structure Of Ca2+CALMODULIN BOUND TO NMDA RECEPTOR NR1C1 Peptide" 100.00 148 100.00 100.00 2.42e-99 PDB 2JZI "Structure Of Calmodulin Complexed With The Calmodulin Binding Domain Of Calcineurin" 100.00 148 100.00 100.00 2.42e-99 PDB 2K0E "A Coupled Equilibrium Shift Mechanism In Calmodulin- Mediated Signal Transduction" 100.00 148 100.00 100.00 2.42e-99 PDB 2K0F "Calmodulin Complexed With Calmodulin-Binding Peptide From Smooth Muscle Myosin Light Chain Kinase" 100.00 148 100.00 100.00 2.42e-99 PDB 2K0J "Solution Structure Of Cam Complexed To Drp1p" 100.00 148 99.32 100.00 1.50e-98 PDB 2K61 "Solution Structure Of Cam Complexed To Dapk Peptide" 100.00 148 99.32 100.00 1.50e-98 PDB 2KDU "Structural Basis Of The Munc13-1CA2+-Calmodulin Interaction: A Novel 1-26 Calmodulin Binding Motif With A Bipartite Binding Mod" 100.00 148 100.00 100.00 2.42e-99 PDB 2KNE "Calmodulin Wraps Around Its Binding Domain In The Plasma Membrane Ca2+ Pump Anchored By A Novel 18-1 Motif" 100.00 148 100.00 100.00 2.42e-99 PDB 2L53 "Solution Nmr Structure Of Apo-Calmodulin In Complex With The Iq Motif Of Human Cardiac Sodium Channel Nav1.5" 100.00 148 100.00 100.00 2.42e-99 PDB 2L7L "Solution Structure Of Ca2+CALMODULIN COMPLEXED WITH A PEPTIDE Representing The Calmodulin-Binding Domain Of Calmodulin Kinase I" 100.00 148 100.00 100.00 2.42e-99 PDB 2LGF "Solution Structure Of Ca2+CALMODULIN COMPLEXED WITH A PEPTIDE Representing The Calmodulin-Binding Domain Of L-Selectin" 99.32 146 100.00 100.00 1.69e-98 PDB 2LL6 "Solution Nmr Structure Of Cam Bound To Inos Cam Binding Domain Peptide" 100.00 148 100.00 100.00 2.42e-99 PDB 2LL7 "Solution Nmr Structure Of Cam Bound To The Enos Cam Binding Domain Peptide" 100.00 148 100.00 100.00 2.42e-99 PDB 2LV6 "The Complex Between Ca-calmodulin And Skeletal Muscle Myosin Light Chain Kinase From Combination Of Nmr And Aqueous And Contras" 100.00 148 98.64 99.32 1.44e-97 PDB 2M0J "3d Structure Of Calmodulin And Calmodulin Binding Domain Of Olfactory Cyclic Nucleotide-gated Ion Channel Complex" 100.00 148 100.00 100.00 2.42e-99 PDB 2M0K "3d Structure Of Calmodulin And Calmodulin Binding Domain Of Rat Olfactory Cyclic Nucleotide-gated Ion Channel" 100.00 148 100.00 100.00 2.42e-99 PDB 2M55 "Nmr Structure Of The Complex Of An N-terminally Acetylated Alpha- Synuclein Peptide With Calmodulin" 100.00 148 100.00 100.00 2.42e-99 PDB 2MG5 "Solution Structure Of Calmodulin Bound To The Target Peptide Of Endothelial Nitrogen Oxide Synthase Phosphorylated At Thr495" 100.00 148 100.00 100.00 2.42e-99 PDB 2MGU "Structure Of The Complex Between Calmodulin And The Binding Domain Of Hiv-1 Matrix Protein" 100.00 148 100.00 100.00 2.42e-99 PDB 2O5G "Calmodulin-Smooth Muscle Light Chain Kinase Peptide Complex" 100.00 148 100.00 100.00 2.42e-99 PDB 2O60 "Calmodulin Bound To Peptide From Neuronal Nitric Oxide Synthase" 100.00 148 100.00 100.00 2.42e-99 PDB 2R28 "The Complex Structure Of Calmodulin Bound To A Calcineurin Peptide" 100.00 149 100.00 100.00 2.89e-99 PDB 2V01 "Recombinant Vertebrate Calmodulin Complexed With Pb" 100.00 149 100.00 100.00 2.89e-99 PDB 2V02 "Recombinant Vertebrate Calmodulin Complexed With Ba" 100.00 149 100.00 100.00 2.89e-99 PDB 2VAS "Myosin Vi (Md-Insert2-Cam, Delta-Insert1) Post-Rigor State" 100.00 149 97.96 99.32 4.07e-97 PDB 2VAY "Calmodulin Complexed With Cav1.1 Iq Peptide" 99.32 146 100.00 100.00 1.69e-98 PDB 2VB6 "Myosin Vi (Md-Insert2-Cam, Delta Insert1) Post-Rigor State ( Crystal Form 2)" 100.00 149 97.28 99.32 1.20e-96 PDB 2W73 "High-Resolution Structure Of The Complex Between Calmodulin And A Peptide From Calcineurin A" 100.00 149 100.00 100.00 2.89e-99 PDB 2WEL "Crystal Structure Of Su6656-Bound CalciumCALMODULIN- Dependent Protein Kinase Ii Delta In Complex With Calmodulin" 100.00 150 100.00 100.00 2.20e-99 PDB 2X0G "X-ray Structure Of A Dap-kinase Calmodulin Complex" 100.00 148 100.00 100.00 2.42e-99 PDB 2X51 "M6 Delta Insert1" 100.00 149 97.96 99.32 4.07e-97 PDB 2Y4V "Crystal Structure Of Human Calmodulin In Complex With A Dap Kinase-1 Mutant (W305y) Peptide" 100.00 149 100.00 100.00 2.89e-99 PDB 2YGG "Complex Of Cambr And Cam" 100.00 150 100.00 100.00 2.30e-99 PDB 3BXK "Crystal Structure Of The PQ-Type Calcium Channel (Cav2.1) Iq Domain And Ca2+calmodulin Complex" 100.00 148 100.00 100.00 2.42e-99 PDB 3BXL "Crystal Structure Of The R-Type Calcium Channel (Cav2.3) Iq Domain And Ca2+calmodulin Complex" 100.00 148 100.00 100.00 2.42e-99 PDB 3BYA "Structure Of A Calmodulin Complex" 100.00 148 100.00 100.00 2.42e-99 PDB 3CLN "Structure Of Calmodulin Refined At 2.2 Angstroms Resolution" 100.00 148 99.32 100.00 8.41e-99 PDB 3DVE "Crystal Structure Of Ca2+CAM-Cav2.2 Iq Domain Complex" 100.00 148 100.00 100.00 2.42e-99 PDB 3DVJ "Crystal Structure Of Ca2+CAM-Cav2.2 Iq Domain (Without Cloning Artifact, Hm To Tv) Complex" 100.00 148 100.00 100.00 2.42e-99 PDB 3DVK "Crystal Structure Of Ca2+CAM-Cav2.3 Iq Domain Complex" 100.00 148 100.00 100.00 2.42e-99 PDB 3DVM "Crystal Structure Of Ca2+CAM-Cav2.1 Iq Domain Complex" 100.00 148 100.00 100.00 2.42e-99 PDB 3EK4 "Calcium-saturated Gcamp2 Monomer" 100.00 449 100.00 100.00 1.31e-95 PDB 3EK7 "Calcium-Saturated Gcamp2 Dimer" 100.00 449 100.00 100.00 1.31e-95 PDB 3EK8 "Calcium-Saturated Gcamp2 T116vG87R MUTANT MONOMER" 100.00 449 100.00 100.00 1.34e-95 PDB 3EKH "Calcium-Saturated Gcamp2 T116vK378W MUTANT MONOMER" 100.00 449 99.32 99.32 1.02e-94 PDB 3EVU "Crystal Structure Of Calcium Bound Dimeric Gcamp2, (#1)" 100.00 449 100.00 100.00 1.31e-95 PDB 3EVV "Crystal Structure Of Calcium Bound Dimeric Gcamp2 (#2)" 100.00 449 100.00 100.00 1.31e-95 PDB 3EWT "Crystal Structure Of Calmodulin Complexed With A Peptide" 100.00 154 100.00 100.00 1.29e-99 PDB 3EWV "Crystal Structure Of Calmodulin Complexed With A Peptide" 100.00 154 100.00 100.00 1.29e-99 PDB 3G43 "Crystal Structure Of The Calmodulin-Bound Cav1.2 C-Terminal Regulatory Domain Dimer" 100.00 148 100.00 100.00 2.42e-99 PDB 3GN4 "Myosin Lever Arm" 100.00 149 97.96 99.32 4.07e-97 PDB 3GOF "Calmodulin Bound To Peptide From Macrophage Nitric Oxide Synthase" 100.00 148 100.00 100.00 2.42e-99 PDB 3HR4 "Human Inos Reductase And Calmodulin Complex" 100.00 149 100.00 100.00 2.89e-99 PDB 3IF7 "Structure Of Calmodulin Complexed With Its First Endogenous Inhibitor, Sphingosylphosphorylcholine" 100.00 148 100.00 100.00 2.42e-99 PDB 3J41 "Pseudo-atomic Model Of The Aquaporin-0/calmodulin Complex Derived From Electron Microscopy" 100.00 149 100.00 100.00 2.89e-99 PDB 3L9I "Myosin Vi Nucleotide-Free (Mdinsert2) L310g Mutant Crystal Structure" 100.00 149 97.96 99.32 4.07e-97 PDB 3O77 "The Structure Of Ca2+ Sensor (Case-16)" 100.00 415 100.00 100.00 6.79e-96 PDB 3O78 "The Structure Of Ca2+ Sensor (Case-12)" 100.00 415 100.00 100.00 8.35e-96 PDB 3OXQ "Crystal Structure Of Ca2+CAM-Cav1.2 Pre-IqIQ DOMAIN COMPLEX" 100.00 149 100.00 100.00 2.89e-99 PDB 3SG2 "Crystal Structure Of Gcamp2-t116v,d381y" 100.00 449 99.32 99.32 1.76e-94 PDB 3SG3 "Crystal Structure Of Gcamp3-d380y" 100.00 449 98.64 99.32 1.43e-93 PDB 3SG4 "Crystal Structure Of Gcamp3-d380y, Lp(linker 2)" 100.00 448 98.64 99.32 1.26e-93 PDB 3SG5 "Crystal Structure Of Dimeric Gcamp3-d380y, Qp(linker 1), Lp(linker 2)" 100.00 448 98.64 99.32 1.22e-93 PDB 3SG6 "Crystal Structure Of Dimeric Gcamp2-lia(linker 1)" 100.00 450 100.00 100.00 1.03e-95 PDB 3SG7 "Crystal Structure Of Gcamp3-kf(linker 1)" 100.00 448 99.32 100.00 1.11e-94 PDB 3SJQ "Crystal Structure Of A Small Conductance Potassium Channel Splice Variant Complexed With Calcium-Calmodulin" 100.00 149 100.00 100.00 2.89e-99 PDB 3SUI "Crystal Structure Of Ca2+-Calmodulin In Complex With A Trpv1 C- Terminal Peptide" 100.00 149 100.00 100.00 2.89e-99 PDB 3U0K "Crystal Structure Of The Genetically Encoded Calcium Indicator Rcamp" 100.00 440 98.64 99.32 2.19e-94 PDB 3WFN "Crystal Structure Of Nav1.6 Iq Motif In Complex With Apo-cam" 100.00 182 100.00 100.00 4.36e-99 PDB 4ANJ "Myosin Vi (Mdinsert2-Gfp Fusion) Pre-Powerstroke State (Mg.Adp.Alf4)" 100.00 149 97.96 99.32 4.07e-97 PDB 4BW7 "Calmodulin In Complex With Strontium" 100.00 149 100.00 100.00 2.89e-99 PDB 4BW8 "Calmodulin With Small Bend In Central Helix" 100.00 149 100.00 100.00 2.89e-99 PDB 4BYF "Crystal Structure Of Human Myosin 1c In Complex With Calmodulin In The Pre-power Stroke State" 100.00 149 100.00 100.00 2.89e-99 PDB 4CLN "Structure Of A Recombinant Calmodulin From Drosophila Melanogaster Refined At 2.2-Angstroms Resolution" 100.00 148 97.96 99.32 3.64e-97 PDB 4DBP "Myosin Vi Nucleotide-free (mdinsert2) D179y Crystal Structure" 100.00 149 97.96 99.32 4.07e-97 PDB 4DBQ "Myosin Vi D179y (md-insert2-cam, Delta-insert1) Post-rigor State" 100.00 149 97.96 99.32 4.07e-97 PDB 4DCK "Crystal Structure Of The C-Terminus Of Voltage-Gated Sodium Channel In Complex With Fgf13 And Cam" 100.00 149 100.00 100.00 2.89e-99 PDB 4DJC "1.35 A Crystal Structure Of The Nav1.5 Diii-Iv-CaCAM COMPLEX" 100.00 152 100.00 100.00 1.77e-99 PDB 4E50 "Calmodulin And Ng Peptide Complex" 100.00 185 100.00 100.00 1.08e-99 PDB 4EHQ "Crystal Structure Of Calmodulin Binding Domain Of Orai1 In Complex With Ca2+CALMODULIN DISPLAYS A UNIQUE BINDING MODE" 100.00 148 100.00 100.00 2.42e-99 PDB 4G27 "Calcium-Calmodulin Complexed With The Calmodulin Binding Domain From A Small Conductance Potassium Channel Splice Variant And P" 100.00 149 100.00 100.00 2.89e-99 PDB 4G28 "Calcium-Calmodulin Complexed With The Calmodulin Binding Domain From A Small Conductance Potassium Channel Splice Variant And E" 100.00 149 100.00 100.00 2.89e-99 PDB 4HEX "A Novel Conformation Of Calmodulin" 100.00 156 100.00 100.00 1.11e-99 PDB 4IK1 "High Resolution Structure Of Gcampj At Ph 8.5" 100.00 448 98.64 99.32 1.30e-93 PDB 4IK3 "High Resolution Structure Of Gcamp3 At Ph 8.5" 100.00 448 99.32 100.00 9.95e-95 PDB 4IK4 "High Resolution Structure Of Gcamp3 At Ph 5.0" 100.00 448 99.32 100.00 9.95e-95 PDB 4IK5 "High Resolution Structure Of Delta-rest-gcamp3" 100.00 414 99.32 100.00 4.11e-95 PDB 4IK8 "High Resolution Structure Of Gcamp3 Dimer Form 1 At Ph 7.5" 100.00 448 99.32 100.00 9.95e-95 PDB 4IK9 "High Resolution Structure Of Gcamp3 Dimer Form 2 At Ph 7.5" 100.00 448 99.32 100.00 9.95e-95 PDB 4J9Y "Calcium-calmodulin Complexed With The Calmodulin Binding Domain From A Small Conductance Potassium Channel Splice Variant" 100.00 149 100.00 100.00 2.89e-99 PDB 4J9Z "Calcium-calmodulin Complexed With The Calmodulin Binding Domain From A Small Conductance Potassium Channel Splice Variant And N" 100.00 149 100.00 100.00 2.89e-99 PDB 4JPZ "Voltage-gated Sodium Channel 1.2 C-terminal Domain In Complex With Fgf13u And Ca2+/calmodulin" 100.00 149 100.00 100.00 2.89e-99 PDB 4JQ0 "Voltage-gated Sodium Channel 1.5 C-terminal Domain In Complex With Fgf12b And Ca2+/calmodulin" 100.00 149 100.00 100.00 2.89e-99 PDB 4L79 "Crystal Structure Of Nucleotide-free Myosin 1b Residues 1-728 With Bound Calmodulin" 100.00 149 100.00 100.00 2.89e-99 PDB 4LZX "Complex Of Iqcg And Ca2+-free Cam" 100.00 148 100.00 100.00 2.42e-99 PDB 4M1L "Complex Of Iqcg And Ca2+-bound Cam" 100.00 148 100.00 100.00 2.42e-99 PDB 4PJJ "Myosin Vi (md-insert2-cam, Delta-insert1) Post-rigor State - Long Soaking With Po4" 100.00 149 97.28 99.32 1.20e-96 PDB 4Q5U "Structure Of Calmodulin Bound To Its Recognition Site From Calcineurin" 100.00 149 100.00 100.00 2.89e-99 PDB 4QNH "Calcium-calmodulin (t79d) Complexed With The Calmodulin Binding Domain From A Small Conductance Potassium Channel Sk2-a" 100.00 149 99.32 99.32 2.74e-98 PDB 4R8G "Crystal Structure Of Myosin-1c Tail In Complex With Calmodulin" 100.00 148 100.00 100.00 2.42e-99 PDB 4UMO "Crystal Structure Of The Kv7.1 Proximal C-terminal Domain In Complex With Calmodulin" 100.00 149 100.00 100.00 2.89e-99 PDB 4UPU "Crystal Structure Of Ip3 3-k Calmodulin Binding Region In Complex With Calmodulin" 100.00 148 100.00 100.00 2.42e-99 PDB 4V0C "Crystal Structure Of The Kv7.1 Proximal C-terminal Domain In Complex With Calmodulin" 100.00 149 100.00 100.00 2.89e-99 DBJ BAA08302 "calmodulin [Homo sapiens]" 100.00 149 100.00 100.00 2.89e-99 DBJ BAA11896 "calmodulin [Anas platyrhynchos]" 100.00 149 100.00 100.00 2.89e-99 DBJ BAA19786 "calmodulin [Branchiostoma lanceolatum]" 100.00 149 97.96 99.32 4.07e-97 DBJ BAA19787 "calmodulin [Branchiostoma floridae]" 100.00 149 97.96 99.32 4.07e-97 DBJ BAA19788 "calmodulin [Halocynthia roretzi]" 100.00 149 97.96 99.32 4.07e-97 EMBL CAA10601 "calmodulin [Caenorhabditis elegans]" 100.00 149 97.96 98.64 9.75e-97 EMBL CAA32050 "calmodulin [Rattus norvegicus]" 100.00 149 100.00 100.00 2.89e-99 EMBL CAA32062 "calmodulin II [Rattus norvegicus]" 100.00 149 100.00 100.00 2.89e-99 EMBL CAA32119 "calmodulin [Rattus norvegicus]" 100.00 149 100.00 100.00 2.89e-99 EMBL CAA32120 "calmodulin [Rattus norvegicus]" 100.00 149 100.00 100.00 2.89e-99 GB AAA35635 "calmodulin [Homo sapiens]" 100.00 149 100.00 100.00 2.89e-99 GB AAA35641 "calmodulin [Homo sapiens]" 100.00 149 100.00 100.00 2.89e-99 GB AAA37365 "calmodulin synthesis [Mus musculus]" 100.00 149 100.00 100.00 2.89e-99 GB AAA40862 "calmodulin [Rattus norvegicus]" 100.00 149 100.00 100.00 2.89e-99 GB AAA40863 "calmodulin [Rattus norvegicus]" 100.00 149 100.00 100.00 2.89e-99 PIR JC1305 "calmodulin - Japanese medaka" 100.00 149 100.00 100.00 2.89e-99 PIR MCON "calmodulin - salmon" 100.00 148 100.00 100.00 2.42e-99 PRF 0409298A "troponin C-like protein" 100.00 148 97.28 100.00 1.68e-97 PRF 0608335A calmodulin 100.00 148 97.96 99.32 1.34e-96 REF NP_001008160 "calmodulin [Xenopus (Silurana) tropicalis]" 100.00 149 100.00 100.00 2.89e-99 REF NP_001009759 "calmodulin [Ovis aries]" 100.00 149 100.00 100.00 2.89e-99 REF NP_001027633 "calmodulin [Ciona intestinalis]" 100.00 149 97.28 98.64 1.63e-96 REF NP_001039714 "calmodulin [Bos taurus]" 100.00 149 100.00 100.00 2.89e-99 REF NP_001040234 "calmodulin [Bombyx mori]" 100.00 149 97.96 99.32 4.07e-97 SP O02367 "RecName: Full=Calmodulin; Short=CaM; AltName: Full=Ci-CaM" 100.00 149 97.28 98.64 1.63e-96 SP O16305 "RecName: Full=Calmodulin; Short=CaM" 100.00 149 97.96 98.64 9.75e-97 SP O96081 "RecName: Full=Calmodulin-B; Short=CaM B" 100.00 149 97.28 98.64 2.07e-96 SP P02594 "RecName: Full=Calmodulin; Short=CaM" 100.00 149 99.32 100.00 8.33e-99 SP P05932 "RecName: Full=Calmodulin-beta; Short=Cam B" 93.88 138 97.10 99.28 5.62e-90 TPG DAA13808 "TPA: calmodulin 2-like [Bos taurus]" 100.00 216 98.64 98.64 1.48e-97 TPG DAA18029 "TPA: calmodulin [Bos taurus]" 100.00 149 98.64 99.32 5.45e-98 TPG DAA19590 "TPA: calmodulin 3 [Bos taurus]" 100.00 149 100.00 100.00 2.89e-99 TPG DAA24777 "TPA: calmodulin 2-like [Bos taurus]" 100.00 149 100.00 100.00 2.89e-99 TPG DAA24988 "TPA: calmodulin 2-like isoform 1 [Bos taurus]" 100.00 149 100.00 100.00 2.89e-99 stop_ save_ save_bind_dom _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'L-selectin binding domain peptide' _Molecular_mass 1834.365 _Mol_thiol_state 'not present' _Details . _Residue_count 15 _Mol_residue_sequence AFIIWLARRLKKGKK loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 349 ALA 2 350 PHE 3 351 ILE 4 352 ILE 5 353 TRP 6 354 LEU 7 355 ALA 8 356 ARG 9 357 ARG 10 358 LEU 11 359 LYS 12 360 LYS 13 361 GLY 14 362 LYS 15 363 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LGF "Solution Structure Of Ca2+CALMODULIN COMPLEXED WITH A PEPTIDE Representing The Calmodulin-Binding Domain Of L-Selectin" 100.00 15 100.00 100.00 9.28e+00 DBJ BAA01613 "LECAM-1 [Rattus norvegicus]" 100.00 372 100.00 100.00 1.31e+00 DBJ BAF46391 "selectin L [Felis catus]" 100.00 376 100.00 100.00 9.13e-01 DBJ BAG35555 "unnamed protein product [Homo sapiens]" 100.00 372 100.00 100.00 1.14e+00 DBJ BAG60862 "unnamed protein product [Homo sapiens]" 100.00 325 100.00 100.00 7.35e-01 DBJ BAI47122 "selectin L [synthetic construct]" 100.00 385 100.00 100.00 1.32e+00 EMBL CAA34203 "pln homing receptor [Homo sapiens]" 100.00 372 100.00 100.00 1.17e+00 EMBL CAA34275 "unnamed protein product [Homo sapiens]" 100.00 372 100.00 100.00 1.08e+00 EMBL CAB43536 "unnamed protein product [Homo sapiens]" 100.00 385 100.00 100.00 1.33e+00 EMBL CAB55488 "L-selectin [Homo sapiens]" 100.00 385 100.00 100.00 1.32e+00 GB AAA67896 "L-selectin precursor [Oryctolagus cuniculus]" 100.00 376 100.00 100.00 1.31e+00 GB AAB18246 "L-selectin [Macaca mulatta]" 100.00 372 100.00 100.00 7.94e-01 GB AAB18247 "L-selectin [Pongo pygmaeus]" 100.00 372 100.00 100.00 9.08e-01 GB AAB18248 "L-selectin [Pan troglodytes]" 100.00 372 100.00 100.00 1.14e+00 GB AAB40903 "L-selectin precursor [Papio anubis]" 100.00 372 100.00 100.00 7.94e-01 PRF 1516348A "antigen Leu8" 100.00 385 100.00 100.00 1.33e+00 REF NP_000646 "L-selectin precursor [Homo sapiens]" 100.00 385 100.00 100.00 1.32e+00 REF NP_001009074 "L-selectin precursor [Pan troglodytes]" 100.00 372 100.00 100.00 1.14e+00 REF NP_001036228 "L-selectin precursor [Macaca mulatta]" 100.00 372 100.00 100.00 7.94e-01 REF NP_001075821 "L-selectin precursor [Oryctolagus cuniculus]" 100.00 376 100.00 100.00 1.31e+00 REF NP_001082779 "L-selectin [Felis catus]" 100.00 376 100.00 100.00 9.13e-01 SP P14151 "RecName: Full=L-selectin; AltName: Full=CD62 antigen-like family member L; AltName: Full=Leukocyte adhesion molecule 1; Short=L" 100.00 372 100.00 100.00 1.14e+00 SP P30836 "RecName: Full=L-selectin; AltName: Full=CD62 antigen-like family member L; AltName: Full=Leukocyte adhesion molecule 1; Short=L" 100.00 372 100.00 100.00 1.31e+00 SP Q28768 "RecName: Full=L-selectin; AltName: Full=CD62 antigen-like family member L; AltName: Full=Leukocyte adhesion molecule 1; Short=L" 100.00 372 100.00 100.00 7.94e-01 SP Q95198 "RecName: Full=L-selectin; AltName: Full=CD62 antigen-like family member L; AltName: Full=Leukocyte adhesion molecule 1; Short=L" 100.00 372 100.00 100.00 7.94e-01 SP Q95235 "RecName: Full=L-selectin; AltName: Full=CD62 antigen-like family member L; AltName: Full=Leukocyte adhesion molecule 1; Short=L" 100.00 372 100.00 100.00 9.08e-01 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 Wed Jun 15 15:31:50 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CaM '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 $CaM 'recombinant technology' . . . . pET30b(+) $bind_dom 'chemical synthesis' . . . . . $CA 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Sample for backbone and side chain assignment of CaM in the complex' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CaM . mM 0.5 0.8 '[U-13C; U-15N]' $bind_dom . mM 0.5 0.8 'natural abundance' $CA 4 mM . . 'natural abundance' DSS 0.5 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' 'sodium azide' 0.03 % . . 'natural abundance' Bis-Tris 20 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Sample for collecting intrapeptide NOEs to determine the structure of the bound LSEL15' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CaM . mM 0.5 0.8 '[U-2H; U-15N]' $bind_dom . mM 0.5 0.8 'natural abundance' $CA 4 mM . . 'natural abundance' DSS 0.5 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' 'sodium azide' 0.03 % . . 'natural abundance' Bis-Tris 20 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Methionine methyl-labeled CaM sample for the collection of intermolecular NOEs between CaM and the bound peptide' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CaM . mM 0.5 0.8 '[1H/13C-methyl Met; U-2H; U-15N]' $bind_dom . mM 0.5 0.8 'natural abundance' $CA 4 mM . . 'natural abundance' DSS 0.5 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' 'sodium azide' 0.03 % . . 'natural abundance' Bis-Tris 20 mM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'Isotropic U-13;U-15 sample for collection of CaM RDCs' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CaM . mM 0.5 0.8 '[U-13C; U-15N]' $bind_dom . mM 0.5 0.8 'natural abundance' $CA 4 mM . . 'natural abundance' DSS 0.5 mM . . 'natural abundance' 'potassium chloride' 300 mM . . 'natural abundance' 'sodium azide' 0.03 % . . 'natural abundance' Bis-Tris 20 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details 'Anisotropic U13;U15 sample for the collection of CaM RDCs' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CaM . mM 0.5 0.8 '[U-13C; U-15N]' $bind_dom . mM 0.5 0.8 'natural abundance' $CA 4 mM . . 'natural abundance' DSS 0.5 mM . . 'natural abundance' 'potassium chloride' 300 mM . . 'natural abundance' 'sodium azide' 0.03 % . . 'natural abundance' Bis-Tris 20 mM . . 'natural abundance' 'Pf1 phage' 16 w/v . . 'natural abundance' D2O 10 % . . 'natural abundance' H2O 90 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'peak picking' 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' refinement stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_HN(CA)CO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_HMBC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HMBC' _Sample_label $sample_1 save_ save_3D_LRCH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D LRCH' _Sample_label $sample_1 save_ save_F2-filtered_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'F2-filtered 2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_IPAP_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP HSQC' _Sample_label $sample_4 save_ save_2D_1H-15N_IPAP_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP HSQC' _Sample_label $sample_5 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 303 . K pH 6.8 . pH pressure 1 . atm 'ionic strength' 0.1 . M stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 303 . K pH 6.8 . pH pressure 1 . atm 'ionic strength' 0.3 . M 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 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H COSY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HN(CA)CO' '2D HMBC' '3D LRCH' 'F2-filtered 2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 2 1 ASP C C 175.654 . 1 2 2 1 ASP CA C 54.619 . 1 3 2 1 ASP CB C 41.286 . 1 4 3 2 GLN H H 8.345 . 1 5 3 2 GLN C C 175.704 . 1 6 3 2 GLN CA C 55.361 . 1 7 3 2 GLN CB C 29.712 . 1 8 3 2 GLN N N 120.103 . 1 9 4 3 LEU H H 8.278 . 1 10 4 3 LEU C C 177.635 . 1 11 4 3 LEU CA C 54.390 . 1 12 4 3 LEU CB C 43.479 . 1 13 4 3 LEU N N 123.343 . 1 14 5 4 THR H H 8.667 . 1 15 5 4 THR C C 175.382 . 1 16 5 4 THR CA C 60.312 . 1 17 5 4 THR CB C 71.027 . 1 18 5 4 THR N N 113.023 . 1 19 6 5 GLU H H 8.983 . 1 20 6 5 GLU C C 179.467 . 1 21 6 5 GLU CA C 59.671 . 1 22 6 5 GLU CB C 29.311 . 1 23 6 5 GLU N N 120.482 . 1 24 7 6 GLU H H 8.594 . 1 25 7 6 GLU C C 178.972 . 1 26 7 6 GLU CA C 59.782 . 1 27 7 6 GLU CB C 29.192 . 1 28 7 6 GLU N N 119.545 . 1 29 8 7 GLN H H 7.682 . 1 30 8 7 GLN C C 178.328 . 1 31 8 7 GLN CA C 58.657 . 1 32 8 7 GLN CB C 29.081 . 1 33 8 7 GLN N N 119.853 . 1 34 9 8 ILE H H 8.374 . 1 35 9 8 ILE C C 177.783 . 1 36 9 8 ILE CA C 66.320 . 1 37 9 8 ILE CB C 37.647 . 1 38 9 8 ILE N N 119.582 . 1 39 10 9 ALA H H 7.966 . 1 40 10 9 ALA C C 181.175 . 1 41 10 9 ALA CA C 55.318 . 1 42 10 9 ALA CB C 17.717 . 1 43 10 9 ALA N N 121.195 . 1 44 11 10 GLU H H 7.804 . 1 45 11 10 GLU C C 180.259 . 1 46 11 10 GLU CA C 59.839 . 1 47 11 10 GLU CB C 28.891 . 1 48 11 10 GLU N N 119.326 . 1 49 12 11 PHE H H 8.598 . 1 50 12 11 PHE C C 178.823 . 1 51 12 11 PHE CA C 59.440 . 1 52 12 11 PHE CB C 37.637 . 1 53 12 11 PHE N N 119.713 . 1 54 13 12 LYS H H 9.165 . 1 55 13 12 LYS C C 179.170 . 1 56 13 12 LYS CA C 59.882 . 1 57 13 12 LYS CB C 31.664 . 1 58 13 12 LYS N N 123.577 . 1 59 14 13 GLU H H 7.796 . 1 60 14 13 GLU C C 179.690 . 1 61 14 13 GLU CA C 59.273 . 1 62 14 13 GLU CB C 29.028 . 1 63 14 13 GLU N N 120.016 . 1 64 15 14 ALA H H 7.924 . 1 65 15 14 ALA C C 178.254 . 1 66 15 14 ALA CA C 55.142 . 1 67 15 14 ALA CB C 17.855 . 1 68 15 14 ALA N N 121.908 . 1 69 16 15 PHE H H 8.711 . 1 70 16 15 PHE C C 177.759 . 1 71 16 15 PHE CA C 61.843 . 1 72 16 15 PHE CB C 39.575 . 1 73 16 15 PHE N N 119.113 . 1 74 17 16 SER H H 8.063 . 1 75 17 16 SER C C 174.490 . 1 76 17 16 SER CA C 61.584 . 1 77 17 16 SER CB C 63.417 . 1 78 17 16 SER N N 113.397 . 1 79 18 17 LEU H H 7.286 . 1 80 18 17 LEU C C 177.338 . 1 81 18 17 LEU CA C 57.304 . 1 82 18 17 LEU CB C 41.242 . 1 83 18 17 LEU N N 120.840 . 1 84 19 18 PHE H H 6.965 . 1 85 19 18 PHE C C 176.842 . 1 86 19 18 PHE CA C 59.352 . 1 87 19 18 PHE CB C 41.531 . 1 88 19 18 PHE N N 113.198 . 1 89 20 19 ASP H H 7.816 . 1 90 20 19 ASP C C 177.189 . 1 91 20 19 ASP CA C 52.491 . 1 92 20 19 ASP CB C 39.186 . 1 93 20 19 ASP N N 117.312 . 1 94 21 20 LYS H H 7.722 . 1 95 21 20 LYS C C 178.155 . 1 96 21 20 LYS CA C 58.325 . 1 97 21 20 LYS CB C 32.443 . 1 98 21 20 LYS N N 124.315 . 1 99 22 21 ASP H H 7.977 . 1 100 22 21 ASP C C 177.635 . 1 101 22 21 ASP CA C 52.716 . 1 102 22 21 ASP CB C 39.367 . 1 103 22 21 ASP N N 114.017 . 1 104 23 22 GLY H H 7.640 . 1 105 23 22 GLY C C 175.134 . 1 106 23 22 GLY CA C 47.192 . 1 107 23 22 GLY N N 109.298 . 1 108 24 23 ASP H H 8.408 . 1 109 24 23 ASP C C 177.437 . 1 110 24 23 ASP CA C 53.377 . 1 111 24 23 ASP CB C 40.425 . 1 112 24 23 ASP N N 120.794 . 1 113 25 24 GLY H H 10.507 . 1 114 25 24 GLY C C 173.748 . 1 115 25 24 GLY CA C 45.445 . 1 116 25 24 GLY N N 112.912 . 1 117 26 25 THR H H 8.145 . 1 118 26 25 THR C C 173.104 . 1 119 26 25 THR CA C 59.503 . 1 120 26 25 THR CB C 72.676 . 1 121 26 25 THR N N 112.621 . 1 122 27 26 ILE H H 9.817 . 1 123 27 26 ILE C C 176.075 . 1 124 27 26 ILE CA C 60.764 . 1 125 27 26 ILE CB C 39.739 . 1 126 27 26 ILE N N 126.861 . 1 127 28 27 THR H H 8.374 . 1 128 28 27 THR C C 176.743 . 1 129 28 27 THR CA C 59.347 . 1 130 28 27 THR CB C 72.581 . 1 131 28 27 THR N N 116.559 . 1 132 29 28 THR H H 9.208 . 1 133 29 28 THR C C 177.412 . 1 134 29 28 THR CA C 66.399 . 1 135 29 28 THR CB C 67.576 . 1 136 29 28 THR N N 112.616 . 1 137 30 29 LYS H H 7.605 . 1 138 30 29 LYS C C 179.913 . 1 139 30 29 LYS CA C 59.253 . 1 140 30 29 LYS CB C 32.299 . 1 141 30 29 LYS N N 121.348 . 1 142 31 30 GLU H H 7.720 . 1 143 31 30 GLU C C 179.516 . 1 144 31 30 GLU CA C 59.475 . 1 145 31 30 GLU CB C 29.431 . 1 146 31 30 GLU N N 122.031 . 1 147 32 31 LEU H H 8.592 . 1 148 32 31 LEU C C 178.996 . 1 149 32 31 LEU CA C 58.190 . 1 150 32 31 LEU CB C 42.767 . 1 151 32 31 LEU N N 120.339 . 1 152 33 32 GLY H H 8.737 . 1 153 33 32 GLY C C 175.035 . 1 154 33 32 GLY CA C 48.228 . 1 155 33 32 GLY N N 105.647 . 1 156 34 33 THR H H 8.092 . 1 157 34 33 THR C C 177.065 . 1 158 34 33 THR CA C 66.921 . 1 159 34 33 THR CB C 68.791 . 1 160 34 33 THR N N 118.366 . 1 161 35 34 VAL H H 7.487 . 1 162 35 34 VAL C C 178.848 . 1 163 35 34 VAL CA C 66.386 . 1 164 35 34 VAL CB C 31.299 . 1 165 35 34 VAL N N 121.787 . 1 166 36 35 MET H H 8.380 . 1 167 36 35 MET HA H 4.070 . 1 168 36 35 MET HE H 1.973 . 1 169 36 35 MET C C 179.096 . 1 170 36 35 MET CA C 59.166 . 1 171 36 35 MET CB C 31.147 . 1 172 36 35 MET CE C 16.994 . 1 173 36 35 MET N N 117.927 . 1 174 37 36 ARG H H 8.675 . 1 175 37 36 ARG C C 181.497 . 1 176 37 36 ARG CA C 58.998 . 1 177 37 36 ARG CB C 29.563 . 1 178 37 36 ARG N N 118.803 . 1 179 38 37 SER H H 7.925 . 1 180 38 37 SER C C 174.688 . 1 181 38 37 SER CA C 61.476 . 1 182 38 37 SER CB C 62.581 . 1 183 38 37 SER N N 119.387 . 1 184 39 38 LEU H H 7.277 . 1 185 39 38 LEU C C 176.793 . 1 186 39 38 LEU CA C 54.305 . 1 187 39 38 LEU CB C 41.655 . 1 188 39 38 LEU N N 119.585 . 1 189 40 39 GLY H H 7.799 . 1 190 40 39 GLY C C 174.391 . 1 191 40 39 GLY CA C 45.594 . 1 192 40 39 GLY N N 106.055 . 1 193 41 40 GLN H H 7.766 . 1 194 41 40 GLN C C 174.168 . 1 195 41 40 GLN CA C 54.213 . 1 196 41 40 GLN CB C 30.168 . 1 197 41 40 GLN N N 118.145 . 1 198 42 41 ASN H H 8.706 . 1 199 42 41 ASN CA C 51.291 . 1 200 42 41 ASN CB C 39.272 . 1 201 42 41 ASN N N 116.486 . 1 202 43 42 PRO C C 177.783 . 1 203 43 42 PRO CA C 62.208 . 1 204 43 42 PRO CB C 31.781 . 1 205 44 43 THR H H 8.765 . 1 206 44 43 THR C C 175.159 . 1 207 44 43 THR CA C 60.315 . 1 208 44 43 THR CB C 71.002 . 1 209 44 43 THR N N 113.194 . 1 210 45 44 GLU H H 8.773 . 1 211 45 44 GLU C C 178.897 . 1 212 45 44 GLU CA C 59.822 . 1 213 45 44 GLU CB C 28.806 . 1 214 45 44 GLU N N 120.690 . 1 215 46 45 ALA H H 8.232 . 1 216 46 45 ALA C C 180.234 . 1 217 46 45 ALA CA C 55.049 . 1 218 46 45 ALA CB C 18.089 . 1 219 46 45 ALA N N 120.784 . 1 220 47 46 GLU H H 7.684 . 1 221 47 46 GLU C C 180.259 . 1 222 47 46 GLU CA C 58.998 . 1 223 47 46 GLU CB C 29.479 . 1 224 47 46 GLU N N 118.728 . 1 225 48 47 LEU H H 8.129 . 1 226 48 47 LEU C C 178.625 . 1 227 48 47 LEU CA C 57.683 . 1 228 48 47 LEU CB C 42.385 . 1 229 48 47 LEU N N 120.336 . 1 230 49 48 GLN H H 8.263 . 1 231 49 48 GLN C C 178.551 . 1 232 49 48 GLN CA C 58.494 . 1 233 49 48 GLN CB C 28.031 . 1 234 49 48 GLN N N 118.660 . 1 235 50 49 ASP H H 8.120 . 1 236 50 49 ASP C C 178.675 . 1 237 50 49 ASP CA C 57.505 . 1 238 50 49 ASP CB C 40.071 . 1 239 50 49 ASP N N 120.191 . 1 240 51 50 MET H H 7.791 . 1 241 51 50 MET HA H 4.028 . 1 242 51 50 MET HE H 2.043 . 1 243 51 50 MET C C 178.897 . 1 244 51 50 MET CA C 59.393 . 1 245 51 50 MET CB C 33.273 . 1 246 51 50 MET CE C 17.267 . 1 247 51 50 MET N N 119.328 . 1 248 52 51 ILE H H 7.665 . 1 249 52 51 ILE C C 178.080 . 1 250 52 51 ILE CA C 64.192 . 1 251 52 51 ILE CB C 36.816 . 1 252 52 51 ILE N N 118.115 . 1 253 53 52 ASN H H 8.653 . 1 254 53 52 ASN C C 177.115 . 1 255 53 52 ASN CA C 55.680 . 1 256 53 52 ASN CB C 37.954 . 1 257 53 52 ASN N N 118.232 . 1 258 54 53 GLU H H 7.471 . 1 259 54 53 GLU C C 177.239 . 1 260 54 53 GLU CA C 58.801 . 1 261 54 53 GLU CB C 30.100 . 1 262 54 53 GLU N N 116.273 . 1 263 55 54 VAL H H 7.167 . 1 264 55 54 VAL C C 175.629 . 1 265 55 54 VAL CA C 60.680 . 1 266 55 54 VAL CB C 32.808 . 1 267 55 54 VAL N N 110.342 . 1 268 56 55 ASP H H 7.683 . 1 269 56 55 ASP C C 175.951 . 1 270 56 55 ASP CA C 53.797 . 1 271 56 55 ASP CB C 40.495 . 1 272 56 55 ASP N N 121.236 . 1 273 57 56 ALA H H 8.300 . 1 274 57 56 ALA C C 178.675 . 1 275 57 56 ALA CA C 54.166 . 1 276 57 56 ALA CB C 19.495 . 1 277 57 56 ALA N N 131.653 . 1 278 58 57 ASP H H 8.180 . 1 279 58 57 ASP C C 177.833 . 1 280 58 57 ASP CA C 52.696 . 1 281 58 57 ASP CB C 39.908 . 1 282 58 57 ASP N N 114.029 . 1 283 59 58 GLY H H 7.571 . 1 284 59 58 GLY C C 174.936 . 1 285 59 58 GLY CA C 47.164 . 1 286 59 58 GLY N N 108.625 . 1 287 60 59 ASN H H 8.116 . 1 288 60 59 ASN C C 176.867 . 1 289 60 59 ASN CA C 52.669 . 1 290 60 59 ASN CB C 37.481 . 1 291 60 59 ASN N N 118.681 . 1 292 61 60 GLY H H 10.504 . 1 293 61 60 GLY C C 173.277 . 1 294 61 60 GLY CA C 45.704 . 1 295 61 60 GLY N N 113.261 . 1 296 62 61 THR H H 7.626 . 1 297 62 61 THR C C 173.327 . 1 298 62 61 THR CA C 59.223 . 1 299 62 61 THR CB C 72.207 . 1 300 62 61 THR N N 108.641 . 1 301 63 62 ILE H H 8.724 . 1 302 63 62 ILE C C 175.604 . 1 303 63 62 ILE CA C 59.923 . 1 304 63 62 ILE CB C 39.823 . 1 305 63 62 ILE N N 123.287 . 1 306 64 63 ASP H H 8.910 . 1 307 64 63 ASP C C 176.273 . 1 308 64 63 ASP CA C 52.094 . 1 309 64 63 ASP CB C 42.236 . 1 310 64 63 ASP N N 128.408 . 1 311 65 64 PHE H H 8.953 . 1 312 65 64 PHE C C 173.648 . 1 313 65 64 PHE CA C 63.360 . 1 314 65 64 PHE CB C 35.871 . 1 315 65 64 PHE N N 118.838 . 1 316 66 65 PRO C C 180.061 . 1 317 66 65 PRO CA C 66.698 . 1 318 66 65 PRO CB C 30.614 . 1 319 67 66 GLU H H 8.110 . 1 320 67 66 GLU C C 179.195 . 1 321 67 66 GLU CA C 58.964 . 1 322 67 66 GLU CB C 29.377 . 1 323 67 66 GLU N N 117.861 . 1 324 68 67 PHE H H 8.731 . 1 325 68 67 PHE C C 176.715 . 1 326 68 67 PHE CA C 61.605 . 1 327 68 67 PHE CB C 40.121 . 1 328 68 67 PHE N N 123.673 . 1 329 69 68 LEU H H 8.596 . 1 330 69 68 LEU C C 178.972 . 1 331 69 68 LEU CA C 57.769 . 1 332 69 68 LEU CB C 41.070 . 1 333 69 68 LEU N N 119.621 . 1 334 70 69 THR H H 7.669 . 1 335 70 69 THR C C 176.280 . 1 336 70 69 THR CA C 66.391 . 1 337 70 69 THR CB C 68.042 . 1 338 70 69 THR N N 115.862 . 1 339 71 70 MET H H 7.606 . 1 340 71 70 MET HA H 3.848 . 1 341 71 70 MET HE H 1.683 . 1 342 71 70 MET C C 177.808 . 1 343 71 70 MET CA C 58.669 . 1 344 71 70 MET CB C 32.086 . 1 345 71 70 MET CE C 17.153 . 1 346 71 70 MET N N 121.347 . 1 347 72 71 MET H H 8.103 . 1 348 72 71 MET HA H 3.866 . 1 349 72 71 MET HE H 1.556 . 1 350 72 71 MET C C 178.130 . 1 351 72 71 MET CA C 56.013 . 1 352 72 71 MET CB C 30.561 . 1 353 72 71 MET CE C 17.073 . 1 354 72 71 MET N N 117.640 . 1 355 73 72 ALA H H 8.203 . 1 356 73 72 ALA C C 180.185 . 1 357 73 72 ALA CA C 54.816 . 1 358 73 72 ALA CB C 17.892 . 1 359 73 72 ALA N N 121.142 . 1 360 74 73 ARG H H 7.439 . 1 361 74 73 ARG C C 178.650 . 1 362 74 73 ARG CA C 58.724 . 1 363 74 73 ARG CB C 30.030 . 1 364 74 73 ARG N N 116.735 . 1 365 75 74 LYS H H 7.796 . 1 366 75 74 LYS C C 178.155 . 1 367 75 74 LYS CA C 57.156 . 1 368 75 74 LYS CB C 31.640 . 1 369 75 74 LYS N N 118.495 . 1 370 76 75 MET H H 7.866 . 1 371 76 75 MET HA H 4.189 . 1 372 76 75 MET HE H 1.974 . 1 373 76 75 MET C C 176.941 . 1 374 76 75 MET CA C 57.038 . 1 375 76 75 MET CB C 32.629 . 1 376 76 75 MET CE C 16.922 . 1 377 76 75 MET N N 116.958 . 1 378 77 76 LYS H H 7.490 . 1 379 77 76 LYS C C 176.496 . 1 380 77 76 LYS CA C 56.554 . 1 381 77 76 LYS CB C 32.885 . 1 382 77 76 LYS N N 118.347 . 1 383 78 77 ASP H H 7.874 . 1 384 78 77 ASP C C 176.521 . 1 385 78 77 ASP CA C 54.583 . 1 386 78 77 ASP CB C 41.279 . 1 387 78 77 ASP N N 120.547 . 1 388 79 78 THR H H 7.974 . 1 389 79 78 THR C C 174.416 . 1 390 79 78 THR CA C 62.145 . 1 391 79 78 THR CB C 69.700 . 1 392 79 78 THR N N 113.584 . 1 393 80 79 ASP H H 8.347 . 1 394 80 79 ASP C C 176.174 . 1 395 80 79 ASP CA C 54.357 . 1 396 80 79 ASP CB C 41.310 . 1 397 80 79 ASP N N 122.500 . 1 398 81 80 SER H H 8.347 . 1 399 81 80 SER C C 175.283 . 1 400 81 80 SER CA C 58.198 . 1 401 81 80 SER CB C 64.050 . 1 402 81 80 SER N N 117.077 . 1 403 82 81 GLU H H 8.635 . 1 404 82 81 GLU C C 178.105 . 1 405 82 81 GLU CA C 59.414 . 1 406 82 81 GLU CB C 29.322 . 1 407 82 81 GLU N N 123.729 . 1 408 83 82 GLU H H 8.367 . 1 409 83 82 GLU C C 179.096 . 1 410 83 82 GLU CA C 59.503 . 1 411 83 82 GLU CB C 29.060 . 1 412 83 82 GLU N N 118.268 . 1 413 84 83 GLU H H 7.884 . 1 414 84 83 GLU C C 178.996 . 1 415 84 83 GLU CA C 59.250 . 1 416 84 83 GLU CB C 29.144 . 1 417 84 83 GLU N N 118.909 . 1 418 85 84 ILE H H 8.001 . 1 419 85 84 ILE C C 178.204 . 1 420 85 84 ILE CA C 65.345 . 1 421 85 84 ILE CB C 37.006 . 1 422 85 84 ILE N N 120.951 . 1 423 86 85 ARG H H 8.488 . 1 424 86 85 ARG C C 179.343 . 1 425 86 85 ARG CA C 59.777 . 1 426 86 85 ARG CB C 29.628 . 1 427 86 85 ARG N N 121.281 . 1 428 87 86 GLU H H 7.958 . 1 429 87 86 GLU C C 178.848 . 1 430 87 86 GLU CA C 58.865 . 1 431 87 86 GLU CB C 29.059 . 1 432 87 86 GLU N N 119.274 . 1 433 88 87 ALA H H 8.232 . 1 434 88 87 ALA C C 178.551 . 1 435 88 87 ALA CA C 55.157 . 1 436 88 87 ALA CB C 17.799 . 1 437 88 87 ALA N N 121.630 . 1 438 89 88 PHE H H 8.602 . 1 439 89 88 PHE C C 176.446 . 1 440 89 88 PHE CA C 62.208 . 1 441 89 88 PHE CB C 38.902 . 1 442 89 88 PHE N N 118.931 . 1 443 90 89 ARG H H 7.653 . 1 444 90 89 ARG C C 178.031 . 1 445 90 89 ARG CA C 58.919 . 1 446 90 89 ARG CB C 30.044 . 1 447 90 89 ARG N N 115.957 . 1 448 91 90 VAL H H 7.512 . 1 449 91 90 VAL C C 177.140 . 1 450 91 90 VAL CA C 65.474 . 1 451 91 90 VAL CB C 31.076 . 1 452 91 90 VAL N N 117.880 . 1 453 92 91 PHE H H 7.442 . 1 454 92 91 PHE C C 177.189 . 1 455 92 91 PHE CA C 59.954 . 1 456 92 91 PHE CB C 40.515 . 1 457 92 91 PHE N N 116.271 . 1 458 93 92 ASP H H 7.913 . 1 459 93 92 ASP C C 177.387 . 1 460 93 92 ASP CA C 52.274 . 1 461 93 92 ASP CB C 38.220 . 1 462 93 92 ASP N N 116.761 . 1 463 94 93 LYS H H 7.753 . 1 464 94 93 LYS C C 178.303 . 1 465 94 93 LYS CA C 59.039 . 1 466 94 93 LYS CB C 32.656 . 1 467 94 93 LYS N N 126.274 . 1 468 95 94 ASP H H 8.126 . 1 469 95 94 ASP C C 177.684 . 1 470 95 94 ASP CA C 52.828 . 1 471 95 94 ASP CB C 39.483 . 1 472 95 94 ASP N N 113.949 . 1 473 96 95 GLY H H 7.769 . 1 474 96 95 GLY C C 175.134 . 1 475 96 95 GLY CA C 47.101 . 1 476 96 95 GLY N N 109.369 . 1 477 97 96 ASN H H 8.304 . 1 478 97 96 ASN C C 176.025 . 1 479 97 96 ASN CA C 52.633 . 1 480 97 96 ASN CB C 38.089 . 1 481 97 96 ASN N N 119.586 . 1 482 98 97 GLY H H 10.604 . 1 483 98 97 GLY C C 172.386 . 1 484 98 97 GLY CA C 45.083 . 1 485 98 97 GLY N N 112.946 . 1 486 99 98 TYR H H 7.573 . 1 487 99 98 TYR C C 174.540 . 1 488 99 98 TYR CA C 55.854 . 1 489 99 98 TYR CB C 43.090 . 1 490 99 98 TYR N N 115.864 . 1 491 100 99 ILE H H 10.129 . 1 492 100 99 ILE C C 175.456 . 1 493 100 99 ILE CA C 60.513 . 1 494 100 99 ILE CB C 38.814 . 1 495 100 99 ILE N N 127.210 . 1 496 101 100 SER H H 8.929 . 1 497 101 100 SER C C 175.283 . 1 498 101 100 SER CA C 55.573 . 1 499 101 100 SER CB C 66.766 . 1 500 101 100 SER N N 123.770 . 1 501 102 101 ALA H H 9.163 . 1 502 102 101 ALA C C 179.269 . 1 503 102 101 ALA CA C 55.821 . 1 504 102 101 ALA CB C 17.902 . 1 505 102 101 ALA N N 122.922 . 1 506 103 102 ALA H H 8.245 . 1 507 103 102 ALA C C 181.497 . 1 508 103 102 ALA CA C 55.208 . 1 509 103 102 ALA CB C 18.241 . 1 510 103 102 ALA N N 118.478 . 1 511 104 103 GLU H H 7.876 . 1 512 104 103 GLU C C 179.417 . 1 513 104 103 GLU CA C 59.382 . 1 514 104 103 GLU CB C 28.858 . 1 515 104 103 GLU N N 120.353 . 1 516 105 104 LEU H H 8.509 . 1 517 105 104 LEU C C 178.526 . 1 518 105 104 LEU CA C 58.615 . 1 519 105 104 LEU CB C 42.170 . 1 520 105 104 LEU N N 121.184 . 1 521 106 105 ARG H H 8.732 . 1 522 106 105 ARG C C 178.699 . 1 523 106 105 ARG CA C 59.863 . 1 524 106 105 ARG CB C 30.563 . 1 525 106 105 ARG N N 117.878 . 1 526 107 106 HIS H H 8.064 . 1 527 107 106 HIS C C 177.684 . 1 528 107 106 HIS CA C 59.871 . 1 529 107 106 HIS CB C 30.522 . 1 530 107 106 HIS N N 119.578 . 1 531 108 107 VAL H H 7.758 . 1 532 108 107 VAL C C 177.783 . 1 533 108 107 VAL CA C 66.619 . 1 534 108 107 VAL CB C 31.414 . 1 535 108 107 VAL N N 118.640 . 1 536 109 108 MET H H 8.074 . 1 537 109 108 MET HA H 4.225 . 1 538 109 108 MET HE H 2.019 . 1 539 109 108 MET C C 179.071 . 1 540 109 108 MET CA C 57.669 . 1 541 109 108 MET CB C 30.411 . 1 542 109 108 MET CE C 17.263 . 1 543 109 108 MET N N 115.142 . 1 544 110 109 THR H H 8.335 . 1 545 110 109 THR C C 178.130 . 1 546 110 109 THR CA C 66.421 . 1 547 110 109 THR CB C 68.726 . 1 548 110 109 THR N N 115.321 . 1 549 111 110 ASN H H 7.659 . 1 550 111 110 ASN C C 176.050 . 1 551 111 110 ASN CA C 55.759 . 1 552 111 110 ASN CB C 38.161 . 1 553 111 110 ASN N N 122.427 . 1 554 112 111 LEU H H 7.621 . 1 555 112 111 LEU C C 176.347 . 1 556 112 111 LEU CA C 54.887 . 1 557 112 111 LEU CB C 41.890 . 1 558 112 111 LEU N N 118.294 . 1 559 113 112 GLY H H 7.645 . 1 560 113 112 GLY C C 174.193 . 1 561 113 112 GLY CA C 45.432 . 1 562 113 112 GLY N N 105.816 . 1 563 114 113 GLU H H 7.927 . 1 564 114 113 GLU C C 175.085 . 1 565 114 113 GLU CA C 54.644 . 1 566 114 113 GLU CB C 30.257 . 1 567 114 113 GLU N N 120.489 . 1 568 115 114 LYS H H 8.481 . 1 569 115 114 LYS C C 175.555 . 1 570 115 114 LYS CA C 55.579 . 1 571 115 114 LYS CB C 31.774 . 1 572 115 114 LYS N N 124.456 . 1 573 116 115 LEU H H 8.026 . 1 574 116 115 LEU C C 177.932 . 1 575 116 115 LEU CA C 53.762 . 1 576 116 115 LEU CB C 44.936 . 1 577 116 115 LEU N N 124.923 . 1 578 117 116 THR H H 9.192 . 1 579 117 116 THR C C 175.481 . 1 580 117 116 THR CA C 60.465 . 1 581 117 116 THR CB C 71.008 . 1 582 117 116 THR N N 114.707 . 1 583 118 117 ASP H H 8.871 . 1 584 118 117 ASP C C 178.576 . 1 585 118 117 ASP CA C 57.841 . 1 586 118 117 ASP CB C 39.546 . 1 587 118 117 ASP N N 121.104 . 1 588 119 118 GLU H H 8.641 . 1 589 119 118 GLU C C 179.170 . 1 590 119 118 GLU CA C 59.873 . 1 591 119 118 GLU CB C 28.893 . 1 592 119 118 GLU N N 119.139 . 1 593 120 119 GLU H H 7.724 . 1 594 120 119 GLU C C 180.012 . 1 595 120 119 GLU CA C 59.294 . 1 596 120 119 GLU CB C 30.451 . 1 597 120 119 GLU N N 120.412 . 1 598 121 120 VAL H H 8.034 . 1 599 121 120 VAL C C 177.263 . 1 600 121 120 VAL CA C 66.762 . 1 601 121 120 VAL CB C 30.993 . 1 602 121 120 VAL N N 120.791 . 1 603 122 121 ASP H H 8.044 . 1 604 122 121 ASP C C 179.170 . 1 605 122 121 ASP CA C 57.517 . 1 606 122 121 ASP CB C 40.476 . 1 607 122 121 ASP N N 119.751 . 1 608 123 122 GLU H H 7.998 . 1 609 123 122 GLU C C 178.031 . 1 610 123 122 GLU CA C 59.257 . 1 611 123 122 GLU CB C 29.381 . 1 612 123 122 GLU N N 119.393 . 1 613 124 123 MET H H 7.735 . 1 614 124 123 MET HA H 3.991 . 1 615 124 123 MET HE H 1.996 . 1 616 124 123 MET C C 179.170 . 1 617 124 123 MET CA C 59.477 . 1 618 124 123 MET CB C 33.230 . 1 619 124 123 MET CE C 17.135 . 1 620 124 123 MET N N 119.324 . 1 621 125 124 ILE H H 7.896 . 1 622 125 124 ILE C C 177.214 . 1 623 125 124 ILE CA C 63.536 . 1 624 125 124 ILE CB C 36.046 . 1 625 125 124 ILE N N 118.124 . 1 626 126 125 ARG H H 8.298 . 1 627 126 125 ARG C C 179.318 . 1 628 126 125 ARG CA C 59.721 . 1 629 126 125 ARG CB C 29.988 . 1 630 126 125 ARG N N 118.399 . 1 631 127 126 GLU H H 7.862 . 1 632 127 126 GLU C C 177.189 . 1 633 127 126 GLU CA C 58.550 . 1 634 127 126 GLU CB C 29.531 . 1 635 127 126 GLU N N 115.951 . 1 636 128 127 ALA H H 7.215 . 1 637 128 127 ALA C C 177.759 . 1 638 128 127 ALA CA C 51.954 . 1 639 128 127 ALA CB C 21.131 . 1 640 128 127 ALA N N 118.820 . 1 641 129 128 ASP H H 7.851 . 1 642 129 128 ASP C C 176.025 . 1 643 129 128 ASP CA C 54.028 . 1 644 129 128 ASP CB C 40.400 . 1 645 129 128 ASP N N 117.921 . 1 646 130 129 ILE H H 8.307 . 1 647 130 129 ILE C C 177.907 . 1 648 130 129 ILE CA C 63.423 . 1 649 130 129 ILE CB C 38.423 . 1 650 130 129 ILE N N 127.773 . 1 651 131 130 ASP H H 8.277 . 1 652 131 130 ASP C C 178.229 . 1 653 131 130 ASP CA C 53.532 . 1 654 131 130 ASP CB C 39.829 . 1 655 131 130 ASP N N 116.587 . 1 656 132 131 GLY H H 7.542 . 1 657 132 131 GLY C C 175.283 . 1 658 132 131 GLY CA C 47.505 . 1 659 132 131 GLY N N 108.541 . 1 660 133 132 ASP H H 8.292 . 1 661 133 132 ASP C C 177.659 . 1 662 133 132 ASP CA C 53.480 . 1 663 133 132 ASP CB C 40.099 . 1 664 133 132 ASP N N 120.864 . 1 665 134 133 GLY H H 10.351 . 1 666 134 133 GLY C C 172.732 . 1 667 134 133 GLY CA C 45.787 . 1 668 134 133 GLY N N 112.942 . 1 669 135 134 GLN H H 7.905 . 1 670 135 134 GLN C C 174.688 . 1 671 135 134 GLN CA C 53.081 . 1 672 135 134 GLN CB C 32.222 . 1 673 135 134 GLN N N 115.249 . 1 674 136 135 VAL H H 9.078 . 1 675 136 135 VAL C C 175.902 . 1 676 136 135 VAL CA C 61.723 . 1 677 136 135 VAL CB C 33.606 . 1 678 136 135 VAL N N 125.492 . 1 679 137 136 ASN H H 9.503 . 1 680 137 136 ASN C C 174.936 . 1 681 137 136 ASN CA C 51.009 . 1 682 137 136 ASN CB C 38.163 . 1 683 137 136 ASN N N 129.146 . 1 684 138 137 TYR H H 8.451 . 1 685 138 137 TYR C C 176.100 . 1 686 138 137 TYR CA C 62.708 . 1 687 138 137 TYR CB C 37.566 . 1 688 138 137 TYR N N 118.634 . 1 689 139 138 GLU H H 8.080 . 1 690 139 138 GLU C C 180.581 . 1 691 139 138 GLU CA C 60.268 . 1 692 139 138 GLU CB C 28.767 . 1 693 139 138 GLU N N 118.474 . 1 694 140 139 GLU H H 8.736 . 1 695 140 139 GLU C C 179.417 . 1 696 140 139 GLU CA C 58.379 . 1 697 140 139 GLU CB C 29.586 . 1 698 140 139 GLU N N 119.819 . 1 699 141 140 PHE H H 8.875 . 1 700 141 140 PHE C C 176.818 . 1 701 141 140 PHE CA C 61.563 . 1 702 141 140 PHE CB C 39.829 . 1 703 141 140 PHE N N 124.906 . 1 704 142 141 VAL H H 8.524 . 1 705 142 141 VAL C C 179.690 . 1 706 142 141 VAL CA C 67.050 . 1 707 142 141 VAL CB C 31.218 . 1 708 142 141 VAL N N 119.425 . 1 709 143 142 GLN H H 7.387 . 1 710 143 142 GLN C C 177.932 . 1 711 143 142 GLN CA C 58.789 . 1 712 143 142 GLN CB C 27.863 . 1 713 143 142 GLN N N 118.155 . 1 714 144 143 MET H H 7.840 . 1 715 144 143 MET HA H 4.069 . 1 716 144 143 MET HE H 1.741 . 1 717 144 143 MET C C 177.808 . 1 718 144 143 MET CA C 58.156 . 1 719 144 143 MET CB C 32.591 . 1 720 144 143 MET CE C 16.792 . 1 721 144 143 MET N N 119.328 . 1 722 145 144 MET H H 7.693 . 1 723 145 144 MET HA H 4.116 . 1 724 145 144 MET HE H 1.469 . 1 725 145 144 MET C C 177.189 . 1 726 145 144 MET CA C 55.530 . 1 727 145 144 MET CB C 32.393 . 1 728 145 144 MET CE C 17.747 . 1 729 145 144 MET N N 114.584 . 1 730 146 145 THR H H 7.487 . 1 731 146 145 THR C C 174.218 . 1 732 146 145 THR CA C 62.000 . 1 733 146 145 THR CB C 70.340 . 1 734 146 145 THR N N 109.795 . 1 735 147 146 ALA H H 7.674 . 1 736 147 146 ALA C C 176.761 . 1 737 147 146 ALA CA C 52.868 . 1 738 147 146 ALA CB C 18.899 . 1 739 147 146 ALA N N 126.858 . 1 740 148 147 LYS H H 7.911 . 1 741 148 147 LYS C C 181.472 . 1 742 148 147 LYS CA C 57.530 . 1 743 148 147 LYS CB C 33.674 . 1 744 148 147 LYS N N 126.271 . 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H COSY' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HN(CA)CO' '2D HMBC' '3D LRCH' 'F2-filtered 2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'L-selectin binding domain peptide' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 349 1 ALA H H 8.634 . 1 2 349 1 ALA HA H 3.985 . 1 3 349 1 ALA HB H 1.334 . 1 4 350 2 PHE H H 8.732 . 1 5 350 2 PHE HA H 4.297 . 1 6 350 2 PHE HB2 H 3.096 . 2 7 350 2 PHE HB3 H 3.171 . 2 8 350 2 PHE HD1 H 7.213 . 3 9 350 2 PHE HE1 H 7.157 . 3 10 350 2 PHE HZ H 6.847 . 1 11 351 3 ILE H H 7.449 . 1 12 351 3 ILE HA H 3.645 . 1 13 351 3 ILE HB H 2.014 . 1 14 351 3 ILE HG12 H 1.536 . 1 15 351 3 ILE HG13 H 1.203 . 1 16 351 3 ILE HG2 H 0.917 . 1 17 351 3 ILE HD1 H 0.881 . 1 18 352 4 ILE H H 7.787 . 1 19 352 4 ILE HA H 3.671 . 1 20 352 4 ILE HB H 2.017 . 1 21 352 4 ILE HG12 H 1.467 . 1 22 352 4 ILE HG13 H 1.182 . 1 23 352 4 ILE HG2 H 0.876 . 1 24 352 4 ILE HD1 H 0.698 . 1 25 353 5 TRP H H 7.814 . 1 26 353 5 TRP HA H 4.211 . 1 27 353 5 TRP HB2 H 3.268 . 2 28 353 5 TRP HB3 H 3.453 . 2 29 353 5 TRP HD1 H 7.157 . 1 30 353 5 TRP HE1 H 10.173 . 1 31 353 5 TRP HE3 H 7.229 . 1 32 353 5 TRP HZ2 H 7.323 . 1 33 353 5 TRP HZ3 H 6.883 . 1 34 353 5 TRP HH2 H 7.004 . 1 35 354 6 LEU H H 8.177 . 1 36 354 6 LEU HA H 3.469 . 1 37 354 6 LEU HB2 H 1.527 . 2 38 354 6 LEU HG H 1.610 . 1 39 354 6 LEU HD1 H 0.812 . 2 40 355 7 ALA H H 8.470 . 1 41 355 7 ALA HA H 3.878 . 1 42 355 7 ALA HB H 1.467 . 1 43 356 8 ARG H H 7.799 . 1 44 356 8 ARG HA H 3.881 . 1 45 356 8 ARG HB2 H 1.471 . 2 46 356 8 ARG HB3 H 1.824 . 2 47 356 8 ARG HG2 H 1.733 . 2 48 356 8 ARG HG3 H 1.601 . 2 49 357 9 ARG H H 7.696 . 1 50 357 9 ARG HA H 3.879 . 1 51 357 9 ARG HB2 H 1.580 . 2 52 357 9 ARG HB3 H 1.461 . 2 53 357 9 ARG HG2 H 1.263 . 2 54 357 9 ARG HG3 H 1.130 . 2 55 357 9 ARG HD2 H 2.683 . 2 56 357 9 ARG HE H 7.388 . 1 57 358 10 LEU H H 7.771 . 1 58 358 10 LEU HA H 4.018 . 1 59 358 10 LEU HB2 H 1.684 . 2 60 358 10 LEU HG H 1.670 . 1 61 358 10 LEU HD1 H 0.762 . 2 62 358 10 LEU HD2 H 0.700 . 2 63 359 11 LYS H H 7.624 . 1 64 359 11 LYS HA H 4.076 . 1 65 359 11 LYS HB2 H 1.839 . 2 66 359 11 LYS HB3 H 1.704 . 2 67 359 11 LYS HG2 H 1.445 . 2 68 359 11 LYS HG3 H 1.402 . 2 69 359 11 LYS HD2 H 1.575 . 2 70 360 12 LYS H H 7.895 . 1 71 360 12 LYS HA H 4.137 . 1 72 360 12 LYS HB2 H 1.770 . 2 73 360 12 LYS HG2 H 1.417 . 2 74 360 12 LYS HG3 H 1.378 . 2 75 360 12 LYS HD2 H 1.593 . 2 76 361 13 GLY H H 8.182 . 1 77 361 13 GLY HA2 H 3.885 . 2 78 362 14 LYS H H 8.115 . 1 79 362 14 LYS HA H 4.250 . 1 80 362 14 LYS HB2 H 1.796 . 2 81 362 14 LYS HB3 H 1.711 . 2 82 362 14 LYS HG2 H 1.373 . 2 83 362 14 LYS HD2 H 1.597 . 2 84 363 15 LYS H H 8.313 . 1 85 363 15 LYS HA H 4.222 . 1 86 363 15 LYS HB2 H 1.796 . 2 87 363 15 LYS HB3 H 1.735 . 2 88 363 15 LYS HG2 H 1.389 . 2 89 363 15 LYS HD2 H 1.613 . 2 stop_ save_