data_16465 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CALMODULIN WRAPS AROUND ITS BINDING DOMAIN IN THE PLASMA MEMBRANE CA2+ PUMP ANCHORED BY A NOVEL 18-1 MOTIF ; _BMRB_accession_number 16465 _BMRB_flat_file_name bmr16465.str _Entry_type original _Submission_date 2009-08-21 _Accession_date 2009-08-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Structure of holo-calmodulin in complex with C28 peptide from C-tail calmodulin-binding-domain of plasma-membrane-calcium-pump' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Juranic Nenad F. . 2 Atanasova Macura F. . 3 Filoteo Adelaida G. . 4 Macura Slobodan . . 5 Prendergast Franklyn G. . 6 Penniston John T. . 7 Strehler Emanuel E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1036 "13C chemical shifts" 758 "15N chemical shifts" 191 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-28 update BMRB 'edit entity/assembly name' 2010-02-03 update BMRB 'complete entry citation' 2009-08-24 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Calmodulin Wraps around Its Binding Domain in the Plasma Membrane Ca2+ Pump Anchored by a Novel 18-1 Motif.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19996092 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Juranic Nenad . . 2 Atanasova Elena . . 3 Filoteo Adelaida G. . 4 Macura Slobodan . . 5 Prendergast Franklyn G. . 6 Penniston John T. . 7 Strehler Emanuel E. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4015 _Page_last 4024 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CaM-peptide _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Calmodulin $entity_1 'helical peptide' $entity_2 '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 'Complex of calcium loaded calmodulin with 28 residues helical peptide' save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 16721.465 _Mol_thiol_state 'not present' loop_ _Biological_function 'calcium binding' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 GLN 4 LEU 5 THR 6 GLU 7 GLU 8 GLN 9 ILE 10 ALA 11 GLU 12 PHE 13 LYS 14 GLU 15 ALA 16 PHE 17 SER 18 LEU 19 PHE 20 ASP 21 LYS 22 ASP 23 GLY 24 ASP 25 GLY 26 THR 27 ILE 28 THR 29 THR 30 LYS 31 GLU 32 LEU 33 GLY 34 THR 35 VAL 36 MET 37 ARG 38 SER 39 LEU 40 GLY 41 GLN 42 ASN 43 PRO 44 THR 45 GLU 46 ALA 47 GLU 48 LEU 49 GLN 50 ASP 51 MET 52 ILE 53 ASN 54 GLU 55 VAL 56 ASP 57 ALA 58 ASP 59 GLY 60 ASN 61 GLY 62 THR 63 ILE 64 ASP 65 PHE 66 PRO 67 GLU 68 PHE 69 LEU 70 THR 71 MET 72 MET 73 ALA 74 ARG 75 LYS 76 MET 77 LYS 78 ASP 79 THR 80 ASP 81 SER 82 GLU 83 GLU 84 GLU 85 ILE 86 ARG 87 GLU 88 ALA 89 PHE 90 ARG 91 VAL 92 PHE 93 ASP 94 LYS 95 ASP 96 GLY 97 ASN 98 GLY 99 TYR 100 ILE 101 SER 102 ALA 103 ALA 104 GLU 105 LEU 106 ARG 107 HIS 108 VAL 109 MET 110 THR 111 ASN 112 LEU 113 GLY 114 GLU 115 LYS 116 LEU 117 THR 118 ASP 119 GLU 120 GLU 121 VAL 122 ASP 123 GLU 124 MET 125 ILE 126 ARG 127 GLU 128 ALA 129 ASP 130 ILE 131 ASP 132 GLY 133 ASP 134 GLY 135 GLN 136 VAL 137 ASN 138 TYR 139 GLU 140 GLU 141 PHE 142 VAL 143 GLN 144 MET 145 MET 146 THR 147 ALA 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 4.67e-100 BMRB 15185 calmodulin 100.00 148 100.00 100.00 4.67e-100 BMRB 15186 calmodulin 100.00 148 100.00 100.00 4.67e-100 BMRB 15187 calmodulin 100.00 148 100.00 100.00 4.67e-100 BMRB 15188 calmodulin 100.00 148 99.32 100.00 9.29e-100 BMRB 15191 Calmodulin 100.00 148 100.00 100.00 4.67e-100 BMRB 15470 calmodulin 100.00 148 99.32 100.00 1.91e-99 BMRB 15624 Calmodulin 100.00 148 100.00 100.00 4.67e-100 BMRB 15650 calmodulin 100.00 148 99.32 100.00 3.16e-99 BMRB 15852 calmodulin 100.00 148 99.32 100.00 3.16e-99 BMRB 1634 calmodulin 100.00 148 97.30 99.32 2.41e-97 BMRB 16418 apoCaM 100.00 148 100.00 100.00 4.67e-100 BMRB 1648 calmodulin 100.00 148 97.30 99.32 2.41e-97 BMRB 16764 CALMODULIN 100.00 150 100.00 100.00 4.99e-100 BMRB 17264 calmodulin 100.00 148 100.00 100.00 4.67e-100 BMRB 17360 entity_1 100.00 148 100.00 100.00 4.67e-100 BMRB 17771 Calmodulin 100.00 148 100.00 100.00 4.67e-100 BMRB 17807 Calmodulin 99.32 147 100.00 100.00 2.43e-99 BMRB 18027 CaM 100.00 148 100.00 100.00 4.67e-100 BMRB 18028 CaM 100.00 148 100.00 100.00 4.67e-100 BMRB 18556 Calmodulin 100.00 148 98.65 99.32 2.52e-98 BMRB 19036 calmodulin 100.00 148 100.00 100.00 4.67e-100 BMRB 19238 Calmodulin_prototypical_calcium_sensor 100.00 148 100.00 100.00 4.67e-100 BMRB 19586 entity_1 100.00 148 100.00 100.00 4.67e-100 BMRB 19604 calmodulin 100.00 148 100.00 100.00 4.67e-100 BMRB 25253 CaM 100.00 148 98.65 99.32 1.16e-97 BMRB 25257 CaM 100.00 148 98.65 99.32 1.16e-97 BMRB 26503 Calmodulin 100.00 148 100.00 100.00 4.67e-100 BMRB 26626 CaM 100.00 148 100.00 100.00 4.67e-100 BMRB 26627 CaM 100.00 148 100.00 100.00 4.67e-100 BMRB 4056 calmodulin 100.00 148 100.00 100.00 4.67e-100 BMRB 4270 calmodulin 100.00 148 100.00 100.00 4.67e-100 BMRB 4284 Calmodulin 100.00 148 100.00 100.00 4.67e-100 BMRB 4310 calmodulin 100.00 148 100.00 100.00 4.67e-100 PDB 1A29 "Calmodulin Complexed With Trifluoperazine (1:2 Complex)" 100.00 148 100.00 100.00 4.67e-100 PDB 1CFC "Calcium-Free Calmodulin" 100.00 148 100.00 100.00 4.67e-100 PDB 1CFD "Calcium-Free Calmodulin" 100.00 148 100.00 100.00 4.67e-100 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 4.67e-100 PDB 1CKK "CalmodulinRAT CA2+CALMODULIN DEPENDENT PROTEIN KINASE Fragment" 100.00 148 100.00 100.00 4.67e-100 PDB 1CLL "Calmodulin Structure Refined At 1.7 Angstroms Resolution" 100.00 148 100.00 100.00 4.67e-100 PDB 1CM1 "Motions Of Calmodulin-Single-Conformer Refinement" 100.00 148 100.00 100.00 4.67e-100 PDB 1CM4 "Motions Of Calmodulin-four-conformer Refinement" 100.00 148 100.00 100.00 4.67e-100 PDB 1CTR "Drug Binding By Calmodulin: Crystal Structure Of A Calmodulin-Trifluoperazine Complex" 100.00 148 100.00 100.00 4.67e-100 PDB 1DMO "Calmodulin, Nmr, 30 Structures" 100.00 148 99.32 100.00 1.91e-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 4.67e-100 PDB 1IQ5 "CalmodulinNEMATODE CA2+CALMODULIN DEPENDENT KINASE KINASE Fragment" 100.00 149 100.00 100.00 4.88e-100 PDB 1IWQ "Crystal Structure Of Marcks Calmodulin Binding Domain Peptide Complexed With Ca2+CALMODULIN" 100.00 148 100.00 100.00 4.67e-100 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 4.67e-100 PDB 1K93 "Crystal Structure Of The Adenylyl Cyclase Domain Of Anthrax Edema Factor (Ef) In Complex With Calmodulin" 97.30 144 100.00 100.00 4.20e-97 PDB 1L7Z "Crystal Structure Of Ca2+/calmodulin Complexed With Myristoylated Cap-23/nap-22 Peptide" 100.00 148 100.00 100.00 4.67e-100 PDB 1LIN "Calmodulin Complexed With Trifluoperazine (1:4 Complex)" 100.00 148 100.00 100.00 4.67e-100 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 4.88e-100 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 4.67e-100 PDB 1MXE "Structure Of The Complex Of Calmodulin With The Target Sequence Of Camki" 100.00 148 97.97 99.32 6.44e-98 PDB 1NWD "Solution Structure Of Ca2+CALMODULIN BOUND TO THE C- Terminal Domain Of Petunia Glutamate Decarboxylase" 100.00 148 100.00 100.00 4.67e-100 PDB 1OOJ "Structural Genomics Of Caenorhabditis Elegans : Calmodulin" 100.00 149 97.97 98.65 1.21e-97 PDB 1PRW "Crystal Structure Of Bovine Brain Ca++ Calmodulin In A Compact Form" 100.00 149 99.32 99.32 4.06e-99 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 4.67e-100 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 4.67e-100 PDB 1QX5 "Crystal Structure Of Apocalmodulin" 100.00 148 100.00 100.00 4.67e-100 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 4.67e-100 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 4.67e-100 PDB 1SY9 "Structure Of Calmodulin Complexed With A Fragment Of The Olfactory Cng Channel" 100.00 148 100.00 100.00 4.67e-100 PDB 1UP5 "Chicken Calmodulin" 100.00 148 99.32 99.32 3.93e-99 PDB 1WRZ "Calmodulin Complexed With A Peptide From A Human Death-Associated Protein Kinase" 100.00 149 100.00 100.00 4.88e-100 PDB 1X02 "Solution Structure Of Stereo Array Isotope Labeled (Sail) Calmodulin" 100.00 148 100.00 100.00 4.67e-100 PDB 1XA5 "Structure Of Calmodulin In Complex With Kar-2, A Bis-Indol Alkaloid" 100.00 148 100.00 100.00 4.67e-100 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 1.16e-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 1.16e-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 1.16e-99 PDB 1XFY "Crystal Structure Of Anthrax Edema Factor (Ef) In Complex With Calmodulin" 100.00 149 99.32 100.00 1.16e-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 1.16e-99 PDB 1Y0V "Crystal Structure Of Anthrax Edema Factor (Ef) In Complex With Calmodulin And Pyrophosphate" 97.30 146 100.00 100.00 3.61e-97 PDB 1YR5 "1.7-A Structure Of Calmodulin Bound To A Peptide From Dap Kinase" 100.00 148 100.00 100.00 4.67e-100 PDB 2BBM "Solution Structure Of A Calmodulin-Target Peptide Complex By Multidimensional Nmr" 100.00 148 97.97 99.32 6.44e-98 PDB 2BBN "Solution Structure Of A Calmodulin-Target Peptide Complex By Multidimensional Nmr" 100.00 148 97.97 99.32 6.44e-98 PDB 2BCX "Crystal Structure Of Calmodulin In Complex With A Ryanodine Receptor Peptide" 100.00 148 100.00 100.00 4.67e-100 PDB 2BKH "Myosin Vi Nucleotide-Free (Mdinsert2) Crystal Structure" 100.00 149 97.97 99.32 4.90e-98 PDB 2BKI "Myosin Vi Nucleotide-free (mdinsert2-iq) Crystal Structure" 100.00 149 100.00 100.00 4.88e-100 PDB 2DFS "3-D Structure Of Myosin-V Inhibited State" 100.00 148 100.00 100.00 4.67e-100 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 7.52e-100 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 7.52e-100 PDB 2F3Y "CalmodulinIQ DOMAIN COMPLEX" 100.00 148 100.00 100.00 4.67e-100 PDB 2F3Z "CalmodulinIQ-Aa Domain Complex" 100.00 148 100.00 100.00 4.67e-100 PDB 2FOT "Crystal Structure Of The Complex Between Calmodulin And Alphaii-Spectrin" 100.00 148 100.00 100.00 4.67e-100 PDB 2HQW "Crystal Structure Of Ca2+CALMODULIN BOUND TO NMDA RECEPTOR NR1C1 Peptide" 100.00 148 100.00 100.00 4.67e-100 PDB 2JZI "Structure Of Calmodulin Complexed With The Calmodulin Binding Domain Of Calcineurin" 100.00 148 100.00 100.00 4.67e-100 PDB 2K0E "A Coupled Equilibrium Shift Mechanism In Calmodulin- Mediated Signal Transduction" 100.00 148 100.00 100.00 4.67e-100 PDB 2K0F "Calmodulin Complexed With Calmodulin-Binding Peptide From Smooth Muscle Myosin Light Chain Kinase" 100.00 148 100.00 100.00 4.67e-100 PDB 2K0J "Solution Structure Of Cam Complexed To Drp1p" 100.00 148 99.32 100.00 3.16e-99 PDB 2K61 "Solution Structure Of Cam Complexed To Dapk Peptide" 100.00 148 99.32 100.00 3.16e-99 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 4.67e-100 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 4.67e-100 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 4.67e-100 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 4.67e-100 PDB 2LGF "Solution Structure Of Ca2+CALMODULIN COMPLEXED WITH A PEPTIDE Representing The Calmodulin-Binding Domain Of L-Selectin" 98.65 146 100.00 100.00 1.01e-98 PDB 2LL6 "Solution Nmr Structure Of Cam Bound To Inos Cam Binding Domain Peptide" 100.00 148 100.00 100.00 4.67e-100 PDB 2LL7 "Solution Nmr Structure Of Cam Bound To The Enos Cam Binding Domain Peptide" 100.00 148 100.00 100.00 4.67e-100 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 98.65 99.32 2.52e-98 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 4.67e-100 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 4.67e-100 PDB 2M55 "Nmr Structure Of The Complex Of An N-terminally Acetylated Alpha- Synuclein Peptide With Calmodulin" 100.00 148 100.00 100.00 4.67e-100 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 4.67e-100 PDB 2MGU "Structure Of The Complex Between Calmodulin And The Binding Domain Of Hiv-1 Matrix Protein" 100.00 148 100.00 100.00 4.67e-100 PDB 2O5G "Calmodulin-Smooth Muscle Light Chain Kinase Peptide Complex" 100.00 148 100.00 100.00 4.67e-100 PDB 2O60 "Calmodulin Bound To Peptide From Neuronal Nitric Oxide Synthase" 100.00 148 100.00 100.00 4.67e-100 PDB 2R28 "The Complex Structure Of Calmodulin Bound To A Calcineurin Peptide" 100.00 149 100.00 100.00 4.88e-100 PDB 2V01 "Recombinant Vertebrate Calmodulin Complexed With Pb" 100.00 149 100.00 100.00 4.88e-100 PDB 2V02 "Recombinant Vertebrate Calmodulin Complexed With Ba" 100.00 149 100.00 100.00 4.88e-100 PDB 2VAS "Myosin Vi (Md-Insert2-Cam, Delta-Insert1) Post-Rigor State" 100.00 149 97.97 99.32 4.90e-98 PDB 2VAY "Calmodulin Complexed With Cav1.1 Iq Peptide" 98.65 146 100.00 100.00 1.01e-98 PDB 2VB6 "Myosin Vi (Md-Insert2-Cam, Delta Insert1) Post-Rigor State ( Crystal Form 2)" 100.00 149 97.30 99.32 1.19e-97 PDB 2W73 "High-Resolution Structure Of The Complex Between Calmodulin And A Peptide From Calcineurin A" 100.00 149 100.00 100.00 4.88e-100 PDB 2WEL "Crystal Structure Of Su6656-Bound CalciumCALMODULIN- Dependent Protein Kinase Ii Delta In Complex With Calmodulin" 100.00 150 100.00 100.00 4.52e-100 PDB 2X0G "X-ray Structure Of A Dap-kinase Calmodulin Complex" 100.00 148 100.00 100.00 4.67e-100 PDB 2X51 "M6 Delta Insert1" 100.00 149 97.97 99.32 4.90e-98 PDB 2Y4V "Crystal Structure Of Human Calmodulin In Complex With A Dap Kinase-1 Mutant (W305y) Peptide" 100.00 149 100.00 100.00 4.88e-100 PDB 2YGG "Complex Of Cambr And Cam" 100.00 150 100.00 100.00 5.33e-100 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 4.67e-100 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 4.67e-100 PDB 3BYA "Structure Of A Calmodulin Complex" 100.00 148 100.00 100.00 4.67e-100 PDB 3CLN "Structure Of Calmodulin Refined At 2.2 Angstroms Resolution" 100.00 148 99.32 100.00 1.91e-99 PDB 3DVE "Crystal Structure Of Ca2+CAM-Cav2.2 Iq Domain Complex" 100.00 148 100.00 100.00 4.67e-100 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 4.67e-100 PDB 3DVK "Crystal Structure Of Ca2+CAM-Cav2.3 Iq Domain Complex" 100.00 148 100.00 100.00 4.67e-100 PDB 3DVM "Crystal Structure Of Ca2+CAM-Cav2.1 Iq Domain Complex" 100.00 148 100.00 100.00 4.67e-100 PDB 3EK4 "Calcium-saturated Gcamp2 Monomer" 99.32 449 100.00 100.00 8.93e-96 PDB 3EK7 "Calcium-Saturated Gcamp2 Dimer" 99.32 449 100.00 100.00 8.93e-96 PDB 3EK8 "Calcium-Saturated Gcamp2 T116vG87R MUTANT MONOMER" 99.32 449 100.00 100.00 1.26e-95 PDB 3EKH "Calcium-Saturated Gcamp2 T116vK378W MUTANT MONOMER" 99.32 449 99.32 99.32 8.65e-95 PDB 3EVU "Crystal Structure Of Calcium Bound Dimeric Gcamp2, (#1)" 99.32 449 100.00 100.00 8.93e-96 PDB 3EVV "Crystal Structure Of Calcium Bound Dimeric Gcamp2 (#2)" 99.32 449 100.00 100.00 8.93e-96 PDB 3EWT "Crystal Structure Of Calmodulin Complexed With A Peptide" 100.00 154 100.00 100.00 1.96e-100 PDB 3EWV "Crystal Structure Of Calmodulin Complexed With A Peptide" 100.00 154 100.00 100.00 1.96e-100 PDB 3G43 "Crystal Structure Of The Calmodulin-Bound Cav1.2 C-Terminal Regulatory Domain Dimer" 100.00 148 100.00 100.00 4.67e-100 PDB 3GN4 "Myosin Lever Arm" 100.00 149 97.97 99.32 4.90e-98 PDB 3GOF "Calmodulin Bound To Peptide From Macrophage Nitric Oxide Synthase" 100.00 148 100.00 100.00 4.67e-100 PDB 3HR4 "Human Inos Reductase And Calmodulin Complex" 100.00 149 100.00 100.00 4.88e-100 PDB 3IF7 "Structure Of Calmodulin Complexed With Its First Endogenous Inhibitor, Sphingosylphosphorylcholine" 100.00 148 100.00 100.00 4.67e-100 PDB 3J41 "Pseudo-atomic Model Of The Aquaporin-0/calmodulin Complex Derived From Electron Microscopy" 100.00 149 100.00 100.00 4.88e-100 PDB 3L9I "Myosin Vi Nucleotide-Free (Mdinsert2) L310g Mutant Crystal Structure" 100.00 149 97.97 99.32 4.90e-98 PDB 3O77 "The Structure Of Ca2+ Sensor (Case-16)" 99.32 415 100.00 100.00 4.01e-96 PDB 3O78 "The Structure Of Ca2+ Sensor (Case-12)" 99.32 415 100.00 100.00 4.42e-96 PDB 3OXQ "Crystal Structure Of Ca2+CAM-Cav1.2 Pre-IqIQ DOMAIN COMPLEX" 100.00 149 100.00 100.00 4.88e-100 PDB 3SG2 "Crystal Structure Of Gcamp2-t116v,d381y" 99.32 449 99.32 99.32 1.28e-94 PDB 3SG3 "Crystal Structure Of Gcamp3-d380y" 99.32 449 98.64 99.32 1.62e-93 PDB 3SG4 "Crystal Structure Of Gcamp3-d380y, Lp(linker 2)" 100.00 448 97.97 98.65 1.11e-93 PDB 3SG5 "Crystal Structure Of Dimeric Gcamp3-d380y, Qp(linker 1), Lp(linker 2)" 100.00 448 97.97 98.65 9.15e-94 PDB 3SG6 "Crystal Structure Of Dimeric Gcamp2-lia(linker 1)" 99.32 450 100.00 100.00 1.14e-95 PDB 3SG7 "Crystal Structure Of Gcamp3-kf(linker 1)" 99.32 448 99.32 100.00 7.62e-95 PDB 3SJQ "Crystal Structure Of A Small Conductance Potassium Channel Splice Variant Complexed With Calcium-Calmodulin" 100.00 149 100.00 100.00 4.88e-100 PDB 3SUI "Crystal Structure Of Ca2+-Calmodulin In Complex With A Trpv1 C- Terminal Peptide" 100.00 149 100.00 100.00 4.88e-100 PDB 3U0K "Crystal Structure Of The Genetically Encoded Calcium Indicator Rcamp" 99.32 440 98.64 99.32 2.73e-94 PDB 3WFN "Crystal Structure Of Nav1.6 Iq Motif In Complex With Apo-cam" 100.00 182 100.00 100.00 5.62e-100 PDB 4ANJ "Myosin Vi (Mdinsert2-Gfp Fusion) Pre-Powerstroke State (Mg.Adp.Alf4)" 100.00 149 97.97 99.32 4.90e-98 PDB 4BW7 "Calmodulin In Complex With Strontium" 100.00 149 100.00 100.00 4.88e-100 PDB 4BW8 "Calmodulin With Small Bend In Central Helix" 100.00 149 100.00 100.00 4.88e-100 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 4.88e-100 PDB 4CLN "Structure Of A Recombinant Calmodulin From Drosophila Melanogaster Refined At 2.2-Angstroms Resolution" 100.00 148 97.97 99.32 6.44e-98 PDB 4DBP "Myosin Vi Nucleotide-free (mdinsert2) D179y Crystal Structure" 100.00 149 97.97 99.32 4.90e-98 PDB 4DBQ "Myosin Vi D179y (md-insert2-cam, Delta-insert1) Post-rigor State" 100.00 149 97.97 99.32 4.90e-98 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 4.88e-100 PDB 4DJC "1.35 A Crystal Structure Of The Nav1.5 Diii-Iv-CaCAM COMPLEX" 100.00 152 100.00 100.00 3.41e-100 PDB 4E50 "Calmodulin And Ng Peptide Complex" 100.00 185 100.00 100.00 2.54e-100 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 4.67e-100 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 4.88e-100 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 4.88e-100 PDB 4HEX "A Novel Conformation Of Calmodulin" 100.00 156 100.00 100.00 2.09e-100 PDB 4IK1 "High Resolution Structure Of Gcampj At Ph 8.5" 99.32 448 98.64 99.32 1.39e-93 PDB 4IK3 "High Resolution Structure Of Gcamp3 At Ph 8.5" 99.32 448 99.32 100.00 9.06e-95 PDB 4IK4 "High Resolution Structure Of Gcamp3 At Ph 5.0" 99.32 448 99.32 100.00 9.06e-95 PDB 4IK5 "High Resolution Structure Of Delta-rest-gcamp3" 99.32 414 99.32 100.00 3.55e-95 PDB 4IK8 "High Resolution Structure Of Gcamp3 Dimer Form 1 At Ph 7.5" 99.32 448 99.32 100.00 9.06e-95 PDB 4IK9 "High Resolution Structure Of Gcamp3 Dimer Form 2 At Ph 7.5" 99.32 448 99.32 100.00 9.06e-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 4.88e-100 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 4.88e-100 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 4.88e-100 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 4.88e-100 PDB 4L79 "Crystal Structure Of Nucleotide-free Myosin 1b Residues 1-728 With Bound Calmodulin" 100.00 149 100.00 100.00 4.88e-100 PDB 4LZX "Complex Of Iqcg And Ca2+-free Cam" 100.00 148 100.00 100.00 4.67e-100 PDB 4M1L "Complex Of Iqcg And Ca2+-bound Cam" 100.00 148 100.00 100.00 4.67e-100 PDB 4PJJ "Myosin Vi (md-insert2-cam, Delta-insert1) Post-rigor State - Long Soaking With Po4" 100.00 149 97.30 99.32 1.19e-97 PDB 4Q5U "Structure Of Calmodulin Bound To Its Recognition Site From Calcineurin" 100.00 149 100.00 100.00 4.88e-100 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 5.95e-99 PDB 4R8G "Crystal Structure Of Myosin-1c Tail In Complex With Calmodulin" 100.00 148 100.00 100.00 4.67e-100 PDB 4UMO "Crystal Structure Of The Kv7.1 Proximal C-terminal Domain In Complex With Calmodulin" 100.00 149 100.00 100.00 4.88e-100 PDB 4UPU "Crystal Structure Of Ip3 3-k Calmodulin Binding Region In Complex With Calmodulin" 100.00 148 100.00 100.00 4.67e-100 PDB 4V0C "Crystal Structure Of The Kv7.1 Proximal C-terminal Domain In Complex With Calmodulin" 100.00 149 100.00 100.00 4.88e-100 DBJ BAA08302 "calmodulin [Homo sapiens]" 100.00 149 100.00 100.00 4.88e-100 DBJ BAA11896 "calmodulin [Anas platyrhynchos]" 100.00 149 100.00 100.00 4.88e-100 DBJ BAA19786 "calmodulin [Branchiostoma lanceolatum]" 100.00 149 97.97 99.32 4.90e-98 DBJ BAA19787 "calmodulin [Branchiostoma floridae]" 100.00 149 97.97 99.32 4.90e-98 DBJ BAA19788 "calmodulin [Halocynthia roretzi]" 100.00 149 97.97 99.32 4.90e-98 EMBL CAA10601 "calmodulin [Caenorhabditis elegans]" 100.00 149 97.97 98.65 1.21e-97 EMBL CAA32050 "calmodulin [Rattus norvegicus]" 100.00 149 100.00 100.00 4.88e-100 EMBL CAA32062 "calmodulin II [Rattus norvegicus]" 100.00 149 100.00 100.00 4.88e-100 EMBL CAA32119 "calmodulin [Rattus norvegicus]" 100.00 149 100.00 100.00 4.88e-100 EMBL CAA32120 "calmodulin [Rattus norvegicus]" 100.00 149 100.00 100.00 4.88e-100 GB AAA35635 "calmodulin [Homo sapiens]" 100.00 149 100.00 100.00 4.88e-100 GB AAA35641 "calmodulin [Homo sapiens]" 100.00 149 100.00 100.00 4.88e-100 GB AAA37365 "calmodulin synthesis [Mus musculus]" 100.00 149 100.00 100.00 4.88e-100 GB AAA40862 "calmodulin [Rattus norvegicus]" 100.00 149 100.00 100.00 4.88e-100 GB AAA40863 "calmodulin [Rattus norvegicus]" 100.00 149 100.00 100.00 4.88e-100 PIR JC1305 "calmodulin - Japanese medaka" 100.00 149 100.00 100.00 4.88e-100 PIR MCON "calmodulin - salmon" 100.00 148 100.00 100.00 4.67e-100 PRF 0409298A "troponin C-like protein" 100.00 148 97.30 100.00 2.41e-98 PRF 0608335A calmodulin 100.00 148 97.97 99.32 3.31e-97 REF NP_001008160 "calmodulin [Xenopus (Silurana) tropicalis]" 100.00 149 100.00 100.00 4.88e-100 REF NP_001009759 "calmodulin [Ovis aries]" 100.00 149 100.00 100.00 4.88e-100 REF NP_001027633 "calmodulin [Ciona intestinalis]" 100.00 149 97.30 98.65 3.17e-97 REF NP_001039714 "calmodulin [Bos taurus]" 100.00 149 100.00 100.00 4.88e-100 REF NP_001040234 "calmodulin [Bombyx mori]" 100.00 149 97.97 99.32 4.90e-98 SP O02367 "RecName: Full=Calmodulin; Short=CaM; AltName: Full=Ci-CaM" 100.00 149 97.30 98.65 3.17e-97 SP O16305 "RecName: Full=Calmodulin; Short=CaM" 100.00 149 97.97 98.65 1.21e-97 SP O96081 "RecName: Full=Calmodulin-B; Short=CaM B" 100.00 149 97.30 98.65 3.58e-97 SP P02594 "RecName: Full=Calmodulin; Short=CaM" 100.00 149 99.32 100.00 1.57e-99 SP P05932 "RecName: Full=Calmodulin-beta; Short=Cam B" 93.24 138 97.10 99.28 5.00e-90 TPG DAA13808 "TPA: calmodulin 2-like [Bos taurus]" 100.00 216 98.65 98.65 2.37e-98 TPG DAA18029 "TPA: calmodulin [Bos taurus]" 100.00 149 98.65 99.32 7.17e-99 TPG DAA19590 "TPA: calmodulin 3 [Bos taurus]" 100.00 149 100.00 100.00 4.88e-100 TPG DAA24777 "TPA: calmodulin 2-like [Bos taurus]" 100.00 149 100.00 100.00 4.88e-100 TPG DAA24988 "TPA: calmodulin 2-like isoform 1 [Bos taurus]" 100.00 149 100.00 100.00 4.88e-100 stop_ save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 3360.028 _Mol_thiol_state 'not present' loop_ _Biological_function 'calmodulin binding domain' stop_ _Details 'calmodulin binding domain of PMCA C-tail' _Residue_count 28 _Mol_residue_sequence ; LRRGQILWFRGLNRIQTQIK VVKAFHSS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1086 LEU 2 1087 ARG 3 1088 ARG 4 1089 GLY 5 1090 GLN 6 1091 ILE 7 1092 LEU 8 1093 TRP 9 1094 PHE 10 1095 ARG 11 1096 GLY 12 1097 LEU 13 1098 ASN 14 1099 ARG 15 1100 ILE 16 1101 GLN 17 1102 THR 18 1103 GLN 19 1104 ILE 20 1105 LYS 21 1106 VAL 22 1107 VAL 23 1108 LYS 24 1109 ALA 25 1110 PHE 26 1111 HIS 27 1112 SER 28 1113 SER 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 BMRB 4284 C20W 71.43 20 100.00 100.00 8.55e-04 PDB 1CFF "Nmr Solution Structure Of A Complex Of Calmodulin With A Binding Peptide Of The Ca2+-Pump" 71.43 20 100.00 100.00 8.55e-04 PDB 2KNE "Calmodulin Wraps Around Its Binding Domain In The Plasma Membrane Ca2+ Pump Anchored By A Novel 18-1 Motif" 100.00 28 100.00 100.00 6.99e-10 DBJ BAC27813 "unnamed protein product [Mus musculus]" 64.29 1144 100.00 100.00 2.03e-03 DBJ BAJ17688 "ATPase, Ca++ transporting, plasma membrane 4 [synthetic construct]" 100.00 1205 100.00 100.00 4.72e-10 EMBL CAD97686 "hypothetical protein [Homo sapiens]" 100.00 1205 100.00 100.00 4.72e-10 EMBL CAH18241 "hypothetical protein [Homo sapiens]" 100.00 1205 100.00 100.00 4.72e-10 EMBL CAL38204 "hypothetical protein [synthetic construct]" 100.00 1205 100.00 100.00 4.72e-10 EMBL CAL38232 "hypothetical protein [synthetic construct]" 100.00 1205 100.00 100.00 4.72e-10 GB AAA50819 "calcium ATPase (hPMCA4) precursor [Homo sapiens]" 100.00 1205 100.00 100.00 4.72e-10 GB AAB17578 "cardiac plasma membrane Ca2+-ATPase hPMCA4b isoform, partial [Homo sapiens]" 100.00 135 100.00 100.00 1.55e-09 GB AAF70246 "plasma membrane calcium ATPase isoform 4b [Canis lupus familiaris]" 100.00 106 100.00 100.00 4.29e-11 GB AAX23599 "ATP2B4 [Macaca mulatta]" 100.00 1205 100.00 100.00 4.72e-10 GB AAZ73120 "plasma membrane calcium ATPase 4 variant b [Sus scrofa]" 100.00 234 100.00 100.00 1.65e-09 REF NP_001028098 "plasma membrane calcium-transporting ATPase 4 [Macaca mulatta]" 100.00 1205 100.00 100.00 4.72e-10 REF NP_001675 "plasma membrane calcium-transporting ATPase 4 isoform 4b [Homo sapiens]" 100.00 1205 100.00 100.00 4.72e-10 REF XP_001156333 "PREDICTED: plasma membrane calcium-transporting ATPase 4 isoform X1 [Pan troglodytes]" 100.00 1205 100.00 100.00 4.72e-10 REF XP_001488333 "PREDICTED: plasma membrane calcium-transporting ATPase 4 isoformX1 [Equus caballus]" 100.00 1206 100.00 100.00 4.72e-10 REF XP_002760713 "PREDICTED: plasma membrane calcium-transporting ATPase 4 isoform X1 [Callithrix jacchus]" 100.00 1205 100.00 100.00 4.72e-10 TPG DAA21543 "TPA: ATPase, Ca++ transporting, plasma membrane 4 [Bos taurus]" 100.00 1207 100.00 100.00 4.72e-10 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 Thu Nov 10 15:34:58 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity_1 'recombinant technology' . . . BL21 DE3 pET-15b $entity_2 'recombinant technology' . . . BL21 DE3 pET-15b $CA 'obtained from a vendor' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C,15N labeled holoCaM in complex with unlabeled peptide C28' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 1 2 '[U-99% 13C; U-99% 15N]' $entity_2 1 mM . . '[U-99% 13C; U-99% 15N]' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C,15N labeled peptide C28 in complex with unlabeled holo-CaM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_1 . mM 1 2 '[U-99% 13C; U-99% 15N]' $entity_2 1 mM . . '[U-99% 13C; U-99% 15N]' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.19 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'geometry optimization' refinenment stop_ _Details . save_ save_Felix _Saveframe_category software _Name Felix _Version 'Felix NMR 2007' loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing 'peak picking' stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . . stop_ loop_ _Task 'geometry optimization' refinenment stop_ _Details . save_ save_PREDITOR _Saveframe_category software _Name PREDITOR _Version . loop_ _Vendor _Address _Electronic_address 'Berjanskii MV, Neal S, Wishart DS' . . stop_ loop_ _Task 'data analysis' 'torsion angles prediction' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HNCO_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCO_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNHA_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHA_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 0.5 K pH 7.5 0.05 pH pressure 1 . atm 'ionic strength' 0.1 . M stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details ; orienting media Pf1 Asla Biotech Ltd, Riga, Latvia ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 0.5 K pH 7.5 0.05 pH pressure 1 . atm 'ionic strength' 0.1 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 $entry_citation $entry_citation 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_ _Software_label $Felix stop_ loop_ _Experiment_label '3D HNCO' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $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 1 1 ALA H H 7.77 0.05 1 2 1 1 ALA HA H 4.21 0.05 1 3 1 1 ALA HB H 1.73 0.05 1 4 1 1 ALA CA C 57.00 0.10 1 5 1 1 ALA CB C 16.80 0.10 1 6 1 1 ALA N N 120.68 0.10 1 7 2 2 ASP H H 8.22 0.05 1 8 2 2 ASP HA H 4.50 0.05 1 9 2 2 ASP HB2 H 2.43 0.05 2 10 2 2 ASP HB3 H 2.58 0.05 2 11 2 2 ASP CA C 54.75 0.10 1 12 2 2 ASP CB C 41.35 0.10 1 13 2 2 ASP N N 121.76 0.10 1 14 3 3 GLN H H 8.32 0.05 1 15 3 3 GLN HA H 4.24 0.05 1 16 3 3 GLN HB2 H 1.87 0.05 2 17 3 3 GLN HB3 H 1.98 0.05 2 18 3 3 GLN HE21 H 7.47 0.05 1 19 3 3 GLN HE22 H 6.76 0.05 1 20 3 3 GLN HG2 H 2.24 0.05 2 21 3 3 GLN HG3 H 2.24 0.05 2 22 3 3 GLN CA C 55.75 0.10 1 23 3 3 GLN CB C 29.70 0.10 1 24 3 3 GLN CG C 33.80 0.10 1 25 3 3 GLN N N 119.80 0.10 1 26 3 3 GLN NE2 N 112.40 0.10 1 27 4 4 LEU H H 8.25 0.05 1 28 4 4 LEU HA H 4.54 0.05 1 29 4 4 LEU HB2 H 1.37 0.05 2 30 4 4 LEU HB3 H 1.63 0.05 2 31 4 4 LEU HD1 H 0.81 0.05 1 32 4 4 LEU HD2 H 0.83 0.05 1 33 4 4 LEU HG H 1.60 0.05 1 34 4 4 LEU C C 175.74 0.10 1 35 4 4 LEU CA C 54.60 0.10 1 36 4 4 LEU CB C 43.60 0.10 1 37 4 4 LEU CD1 C 23.75 0.10 1 38 4 4 LEU CD2 C 27.10 0.10 1 39 4 4 LEU CG C 27.60 0.10 1 40 4 4 LEU N N 123.10 0.10 1 41 5 5 THR H H 8.68 0.05 1 42 5 5 THR HA H 4.35 0.05 1 43 5 5 THR HB H 4.66 0.05 1 44 5 5 THR HG2 H 1.22 0.05 1 45 5 5 THR C C 175.75 0.10 1 46 5 5 THR CA C 60.50 0.10 1 47 5 5 THR CB C 71.10 0.10 1 48 5 5 THR CG2 C 21.90 0.10 1 49 5 5 THR N N 112.70 0.10 1 50 6 6 GLU H H 8.95 0.05 1 51 6 6 GLU HA H 3.88 0.05 1 52 6 6 GLU HB2 H 2.13 0.05 2 53 6 6 GLU HB3 H 2.13 0.05 2 54 6 6 GLU HG2 H 2.30 0.05 2 55 6 6 GLU HG3 H 2.22 0.05 2 56 6 6 GLU C C 177.79 0.10 1 57 6 6 GLU CA C 60.20 0.10 1 58 6 6 GLU CB C 29.30 0.10 1 59 6 6 GLU CG C 36.70 0.10 1 60 6 6 GLU N N 119.95 0.10 1 61 7 7 GLU H H 8.66 0.05 1 62 7 7 GLU HA H 3.94 0.05 1 63 7 7 GLU HB2 H 1.82 0.05 2 64 7 7 GLU HB3 H 1.94 0.05 2 65 7 7 GLU HG2 H 2.16 0.05 2 66 7 7 GLU HG3 H 2.24 0.05 2 67 7 7 GLU C C 175.46 0.10 1 68 7 7 GLU CA C 60.20 0.10 1 69 7 7 GLU CB C 29.10 0.10 1 70 7 7 GLU CG C 37.20 0.10 1 71 7 7 GLU N N 119.25 0.10 1 72 8 8 GLN H H 7.67 0.05 1 73 8 8 GLN HA H 3.76 0.05 1 74 8 8 GLN HB2 H 2.24 0.05 2 75 8 8 GLN HB3 H 1.55 0.05 2 76 8 8 GLN HE21 H 7.32 0.05 1 77 8 8 GLN HE22 H 6.66 0.05 1 78 8 8 GLN HG2 H 2.25 0.05 2 79 8 8 GLN HG3 H 2.14 0.05 2 80 8 8 GLN C C 179.60 0.10 1 81 8 8 GLN CA C 58.80 0.10 1 82 8 8 GLN CB C 29.30 0.10 1 83 8 8 GLN CG C 34.20 0.10 1 84 8 8 GLN N N 120.00 0.10 1 85 8 8 GLN NE2 N 111.80 0.10 1 86 9 9 ILE H H 8.28 0.05 1 87 9 9 ILE HA H 3.58 0.05 1 88 9 9 ILE HB H 1.84 0.05 1 89 9 9 ILE HD1 H 0.75 0.05 1 90 9 9 ILE HG12 H 1.71 0.05 1 91 9 9 ILE HG13 H 0.99 0.05 1 92 9 9 ILE HG2 H 1.02 0.05 1 93 9 9 ILE C C 179.27 0.10 1 94 9 9 ILE CA C 66.40 0.10 1 95 9 9 ILE CB C 38.10 0.10 1 96 9 9 ILE CD1 C 13.10 0.10 1 97 9 9 ILE CG1 C 30.10 0.10 1 98 9 9 ILE CG2 C 17.60 0.10 1 99 9 9 ILE N N 119.40 0.10 1 100 10 10 ALA H H 7.95 0.05 1 101 10 10 ALA HA H 4.02 0.05 1 102 10 10 ALA HB H 1.42 0.05 1 103 10 10 ALA C C 178.49 0.10 1 104 10 10 ALA CA C 55.40 0.10 1 105 10 10 ALA CB C 17.95 0.10 1 106 10 10 ALA N N 121.00 0.10 1 107 11 11 GLU H H 7.73 0.05 1 108 11 11 GLU HA H 4.03 0.05 1 109 11 11 GLU HB2 H 1.79 0.05 2 110 11 11 GLU HB3 H 1.92 0.05 2 111 11 11 GLU HG2 H 2.24 0.05 2 112 11 11 GLU HG3 H 2.24 0.05 2 113 11 11 GLU C C 177.86 0.10 1 114 11 11 GLU CA C 59.50 0.10 1 115 11 11 GLU CB C 29.50 0.10 1 116 11 11 GLU CG C 36.90 0.10 1 117 11 11 GLU N N 119.70 0.10 1 118 12 12 PHE H H 8.47 0.05 1 119 12 12 PHE HA H 4.91 0.05 1 120 12 12 PHE HB2 H 3.60 0.05 2 121 12 12 PHE HB3 H 3.36 0.05 2 122 12 12 PHE HD1 H 6.99 0.05 1 123 12 12 PHE HD2 H 6.99 0.05 1 124 12 12 PHE HE1 H 7.09 0.05 1 125 12 12 PHE HE2 H 7.09 0.05 1 126 12 12 PHE HZ H 7.34 0.05 1 127 12 12 PHE C C 181.14 0.10 1 128 12 12 PHE CA C 59.20 0.10 1 129 12 12 PHE CB C 37.70 0.10 1 130 12 12 PHE CD1 C 130.00 0.10 1 131 12 12 PHE CD2 C 130.00 0.10 1 132 12 12 PHE CE1 C 131.20 0.10 1 133 12 12 PHE CE2 C 131.20 0.10 1 134 12 12 PHE CZ C 132.20 0.10 1 135 12 12 PHE N N 119.90 0.10 1 136 13 13 LYS H H 9.18 0.05 1 137 13 13 LYS HA H 3.86 0.05 1 138 13 13 LYS HB2 H 1.79 0.05 2 139 13 13 LYS HB3 H 1.79 0.05 2 140 13 13 LYS HD2 H 1.08 0.05 2 141 13 13 LYS HD3 H 1.22 0.05 2 142 13 13 LYS HE2 H 2.44 0.05 1 143 13 13 LYS HE3 H 2.44 0.05 1 144 13 13 LYS HG2 H 0.84 0.05 2 145 13 13 LYS HG3 H 1.07 0.05 2 146 13 13 LYS C C 180.73 0.10 1 147 13 13 LYS CA C 60.30 0.10 1 148 13 13 LYS CB C 31.90 0.10 1 149 13 13 LYS CD C 28.90 0.10 1 150 13 13 LYS CE C 41.80 0.10 1 151 13 13 LYS CG C 25.40 0.10 1 152 13 13 LYS N N 124.00 0.10 1 153 14 14 GLU H H 7.77 0.05 1 154 14 14 GLU HA H 4.05 0.05 1 155 14 14 GLU HB2 H 2.14 0.05 2 156 14 14 GLU HB3 H 2.14 0.05 2 157 14 14 GLU HG2 H 2.29 0.05 2 158 14 14 GLU HG3 H 2.29 0.05 2 159 14 14 GLU C C 178.75 0.10 1 160 14 14 GLU CA C 59.30 0.10 1 161 14 14 GLU CB C 29.30 0.10 1 162 14 14 GLU CG C 36.50 0.10 1 163 14 14 GLU N N 120.06 0.10 1 164 15 15 ALA H H 8.02 0.05 1 165 15 15 ALA HA H 4.11 0.05 1 166 15 15 ALA HB H 1.83 0.05 1 167 15 15 ALA C C 179.22 0.10 1 168 15 15 ALA CA C 55.90 0.10 1 169 15 15 ALA CB C 18.43 0.10 1 170 15 15 ALA N N 121.66 0.10 1 171 16 16 PHE H H 8.70 0.05 1 172 16 16 PHE HA H 3.19 0.05 1 173 16 16 PHE HB2 H 2.82 0.05 2 174 16 16 PHE HB3 H 3.11 0.05 2 175 16 16 PHE HD1 H 6.38 0.05 1 176 16 16 PHE HD2 H 6.38 0.05 1 177 16 16 PHE HE1 H 6.88 0.05 1 178 16 16 PHE HE2 H 6.88 0.05 1 179 16 16 PHE HZ H 7.15 0.05 1 180 16 16 PHE C C 176.35 0.10 1 181 16 16 PHE CA C 62.30 0.10 1 182 16 16 PHE CB C 39.80 0.10 1 183 16 16 PHE CD1 C 131.30 0.10 1 184 16 16 PHE CD2 C 131.30 0.10 1 185 16 16 PHE CE1 C 131.50 0.10 1 186 16 16 PHE CE2 C 131.50 0.10 1 187 16 16 PHE CZ C 131.60 0.10 1 188 16 16 PHE N N 118.40 0.10 1 189 17 17 SER H H 8.04 0.05 1 190 17 17 SER HA H 4.11 0.05 1 191 17 17 SER HB2 H 3.99 0.05 2 192 17 17 SER HB3 H 3.99 0.05 2 193 17 17 SER C C 178.82 0.10 1 194 17 17 SER CA C 61.60 0.10 1 195 17 17 SER CB C 63.20 0.10 1 196 17 17 SER N N 114.29 0.10 1 197 18 18 LEU H H 7.44 0.05 1 198 18 18 LEU HA H 3.97 0.05 1 199 18 18 LEU HB2 H 1.38 0.05 2 200 18 18 LEU HB3 H 1.78 0.05 2 201 18 18 LEU HD1 H 0.67 0.05 1 202 18 18 LEU HD2 H 0.76 0.05 1 203 18 18 LEU HG H 1.60 0.05 1 204 18 18 LEU C C 178.63 0.10 1 205 18 18 LEU CA C 56.80 0.10 1 206 18 18 LEU CB C 42.60 0.10 1 207 18 18 LEU CD1 C 22.80 0.10 1 208 18 18 LEU CD2 C 22.70 0.10 1 209 18 18 LEU CG C 27.50 0.10 1 210 18 18 LEU N N 118.20 0.10 1 211 19 19 PHE H H 7.33 0.05 1 212 19 19 PHE HA H 3.95 0.05 1 213 19 19 PHE HB2 H 2.45 0.05 2 214 19 19 PHE HB3 H 2.67 0.05 2 215 19 19 PHE HD1 H 6.67 0.05 1 216 19 19 PHE HD2 H 6.67 0.05 1 217 19 19 PHE HE1 H 6.96 0.05 1 218 19 19 PHE HE2 H 6.96 0.05 1 219 19 19 PHE HZ H 6.80 0.05 1 220 19 19 PHE C C 174.46 0.10 1 221 19 19 PHE CA C 59.30 0.10 1 222 19 19 PHE CB C 41.80 0.10 1 223 19 19 PHE CD1 C 133.30 0.10 1 224 19 19 PHE CD2 C 133.30 0.10 1 225 19 19 PHE CE1 C 128.90 0.10 1 226 19 19 PHE CE2 C 128.90 0.10 1 227 19 19 PHE CZ C 131.50 0.10 1 228 19 19 PHE N N 114.90 0.10 1 229 20 20 ASP H H 7.78 0.05 1 230 20 20 ASP HA H 4.48 0.05 1 231 20 20 ASP HB2 H 2.20 0.05 2 232 20 20 ASP HB3 H 1.44 0.05 2 233 20 20 ASP C C 176.70 0.10 1 234 20 20 ASP CA C 52.40 0.10 1 235 20 20 ASP CB C 39.40 0.10 1 236 20 20 ASP N N 117.70 0.10 1 237 21 21 LYS H H 7.48 0.05 1 238 21 21 LYS HA H 3.84 0.05 1 239 21 21 LYS HB2 H 1.73 0.05 2 240 21 21 LYS HB3 H 1.73 0.05 2 241 21 21 LYS HD2 H 1.54 0.05 2 242 21 21 LYS HD3 H 1.54 0.05 2 243 21 21 LYS HE2 H 2.88 0.05 1 244 21 21 LYS HE3 H 2.88 0.05 1 245 21 21 LYS HG2 H 1.33 0.05 2 246 21 21 LYS HG3 H 1.47 0.05 2 247 21 21 LYS C C 175.55 0.10 1 248 21 21 LYS CA C 58.30 0.10 1 249 21 21 LYS CB C 32.60 0.10 1 250 21 21 LYS CD C 28.80 0.10 1 251 21 21 LYS CE C 42.30 0.10 1 252 21 21 LYS CG C 24.50 0.10 1 253 21 21 LYS N N 124.20 0.10 1 254 22 22 ASP H H 7.91 0.05 1 255 22 22 ASP HA H 4.46 0.05 1 256 22 22 ASP HB2 H 2.94 0.05 2 257 22 22 ASP HB3 H 2.52 0.05 2 258 22 22 ASP C C 176.92 0.10 1 259 22 22 ASP CA C 53.40 0.10 1 260 22 22 ASP CB C 39.80 0.10 1 261 22 22 ASP N N 113.50 0.10 1 262 23 23 GLY H H 7.54 0.05 1 263 23 23 GLY HA2 H 3.73 0.05 1 264 23 23 GLY HA3 H 3.73 0.05 1 265 23 23 GLY C C 178.03 0.10 1 266 23 23 GLY CA C 47.40 0.10 1 267 23 23 GLY N N 109.20 0.10 1 268 24 24 ASP H H 8.43 0.05 1 269 24 24 ASP HA H 4.41 0.05 1 270 24 24 ASP HB2 H 2.34 0.05 2 271 24 24 ASP HB3 H 2.95 0.05 2 272 24 24 ASP C C 177.58 0.10 1 273 24 24 ASP CA C 53.77 0.10 1 274 24 24 ASP CB C 40.20 0.10 1 275 24 24 ASP N N 120.70 0.10 1 276 25 25 GLY H H 10.37 0.05 1 277 25 25 GLY HA2 H 4.24 0.05 1 278 25 25 GLY HA3 H 3.61 0.05 1 279 25 25 GLY C C 175.16 0.10 1 280 25 25 GLY CA C 45.30 0.10 1 281 25 25 GLY N N 112.10 0.10 1 282 26 26 THR H H 8.06 0.05 1 283 26 26 THR HA H 5.43 0.05 1 284 26 26 THR HB H 3.70 0.05 1 285 26 26 THR HG2 H 0.91 0.05 1 286 26 26 THR C C 177.26 0.10 1 287 26 26 THR CA C 59.50 0.10 1 288 26 26 THR CB C 72.80 0.10 1 289 26 26 THR CG2 C 22.30 0.10 1 290 26 26 THR N N 110.95 0.10 1 291 27 27 ILE H H 9.89 0.05 1 292 27 27 ILE HA H 4.68 0.05 1 293 27 27 ILE HB H 1.59 0.05 1 294 27 27 ILE HD1 H 0.34 0.05 1 295 27 27 ILE HG12 H 1.08 0.05 1 296 27 27 ILE HG13 H 0.16 0.05 1 297 27 27 ILE HG2 H 0.82 0.05 1 298 27 27 ILE C C 173.81 0.10 1 299 27 27 ILE CA C 61.25 0.10 1 300 27 27 ILE CB C 40.70 0.10 1 301 27 27 ILE CD1 C 15.70 0.10 1 302 27 27 ILE CG1 C 27.10 0.10 1 303 27 27 ILE CG2 C 17.30 0.10 1 304 27 27 ILE N N 125.40 0.10 1 305 28 28 THR H H 8.29 0.05 1 306 28 28 THR HA H 4.68 0.05 1 307 28 28 THR HB H 4.79 0.05 1 308 28 28 THR HG2 H 1.17 0.05 1 309 28 28 THR C C 173.55 0.10 1 310 28 28 THR CA C 59.20 0.10 1 311 28 28 THR CB C 72.60 0.10 1 312 28 28 THR CG2 C 22.00 0.10 1 313 28 28 THR N N 116.00 0.10 1 314 29 29 THR H H 9.18 0.05 1 315 29 29 THR HA H 3.57 0.05 1 316 29 29 THR HB H 4.07 0.05 1 317 29 29 THR HG2 H 1.14 0.05 1 318 29 29 THR C C 176.08 0.10 1 319 29 29 THR CA C 66.10 0.10 1 320 29 29 THR CB C 67.65 0.10 1 321 29 29 THR CG2 C 23.20 0.10 1 322 29 29 THR N N 111.44 0.10 1 323 30 30 LYS H H 7.34 0.05 1 324 30 30 LYS HA H 3.96 0.05 1 325 30 30 LYS HB2 H 1.71 0.05 2 326 30 30 LYS HB3 H 1.71 0.05 2 327 30 30 LYS HD2 H 1.55 0.05 2 328 30 30 LYS HD3 H 1.55 0.05 2 329 30 30 LYS HE2 H 2.85 0.05 1 330 30 30 LYS HE3 H 2.85 0.05 1 331 30 30 LYS HG2 H 1.34 0.05 2 332 30 30 LYS HG3 H 1.34 0.05 2 333 30 30 LYS C C 176.66 0.10 1 334 30 30 LYS CA C 59.10 0.10 1 335 30 30 LYS CB C 32.70 0.10 1 336 30 30 LYS CD C 28.90 0.10 1 337 30 30 LYS CE C 42.30 0.10 1 338 30 30 LYS CG C 24.70 0.10 1 339 30 30 LYS N N 120.35 0.10 1 340 31 31 GLU H H 7.76 0.05 1 341 31 31 GLU HA H 4.00 0.05 1 342 31 31 GLU HB2 H 2.20 0.05 2 343 31 31 GLU HB3 H 1.80 0.05 2 344 31 31 GLU HG2 H 2.24 0.05 2 345 31 31 GLU HG3 H 2.18 0.05 2 346 31 31 GLU C C 177.23 0.10 1 347 31 31 GLU CA C 59.60 0.10 1 348 31 31 GLU CB C 29.60 0.10 1 349 31 31 GLU CG C 36.50 0.10 1 350 31 31 GLU N N 122.30 0.10 1 351 32 32 LEU H H 8.37 0.05 1 352 32 32 LEU HA H 4.06 0.05 1 353 32 32 LEU HB2 H 0.95 0.05 2 354 32 32 LEU HB3 H 1.67 0.05 2 355 32 32 LEU HD1 H 0.50 0.05 1 356 32 32 LEU HD2 H 0.06 0.05 1 357 32 32 LEU HG H 1.25 0.05 1 358 32 32 LEU C C 179.40 0.10 1 359 32 32 LEU CA C 57.55 0.10 1 360 32 32 LEU CB C 41.70 0.10 1 361 32 32 LEU CD1 C 23.40 0.10 1 362 32 32 LEU CD2 C 25.10 0.10 1 363 32 32 LEU CG C 26.87 0.10 1 364 32 32 LEU N N 120.10 0.10 1 365 33 33 GLY H H 8.65 0.05 1 366 33 33 GLY HA2 H 3.45 0.05 1 367 33 33 GLY HA3 H 3.80 0.05 1 368 33 33 GLY C C 179.64 0.10 1 369 33 33 GLY CA C 48.30 0.10 1 370 33 33 GLY N N 105.70 0.10 1 371 34 34 THR H H 8.07 0.05 1 372 34 34 THR HA H 3.79 0.05 1 373 34 34 THR HB H 4.20 0.05 1 374 34 34 THR HG2 H 1.12 0.05 1 375 34 34 THR C C 178.67 0.10 1 376 34 34 THR CA C 67.30 0.10 1 377 34 34 THR CB C 68.70 0.10 1 378 34 34 THR CG2 C 21.40 0.10 1 379 34 34 THR N N 118.14 0.10 1 380 35 35 VAL H H 7.51 0.05 1 381 35 35 VAL HA H 3.48 0.05 1 382 35 35 VAL HB H 1.74 0.05 1 383 35 35 VAL HG1 H 0.42 0.05 1 384 35 35 VAL HG2 H 0.29 0.05 1 385 35 35 VAL C C 175.05 0.10 1 386 35 35 VAL CA C 66.50 0.10 1 387 35 35 VAL CB C 31.40 0.10 1 388 35 35 VAL CG1 C 22.30 0.10 1 389 35 35 VAL CG2 C 21.40 0.10 1 390 35 35 VAL N N 121.40 0.10 1 391 36 36 MET H H 8.53 0.05 1 392 36 36 MET HA H 3.59 0.05 1 393 36 36 MET HB2 H 1.81 0.05 2 394 36 36 MET HB3 H 1.81 0.05 2 395 36 36 MET HE H 1.84 0.05 1 396 36 36 MET HG2 H 2.60 0.05 2 397 36 36 MET HG3 H 2.29 0.05 2 398 36 36 MET C C 177.41 0.10 1 399 36 36 MET CA C 61.90 0.10 1 400 36 36 MET CB C 32.60 0.10 1 401 36 36 MET CE C 17.00 0.10 1 402 36 36 MET CG C 34.00 0.10 1 403 36 36 MET N N 118.97 0.10 1 404 37 37 ARG H H 8.60 0.05 1 405 37 37 ARG HA H 4.72 0.05 1 406 37 37 ARG HB2 H 1.76 0.05 2 407 37 37 ARG HB3 H 1.76 0.05 2 408 37 37 ARG HD2 H 3.00 0.05 2 409 37 37 ARG HD3 H 3.23 0.05 2 410 37 37 ARG HG2 H 1.78 0.05 2 411 37 37 ARG HG3 H 1.78 0.05 2 412 37 37 ARG C C 179.25 0.10 1 413 37 37 ARG CA C 59.45 0.10 1 414 37 37 ARG CB C 30.20 0.10 1 415 37 37 ARG CD C 43.60 0.10 1 416 37 37 ARG CG C 29.50 0.10 1 417 37 37 ARG N N 118.40 0.10 1 418 38 38 SER H H 7.83 0.05 1 419 38 38 SER HA H 4.24 0.05 1 420 38 38 SER HB2 H 4.04 0.05 2 421 38 38 SER HB3 H 3.88 0.05 2 422 38 38 SER C C 178.48 0.10 1 423 38 38 SER CA C 62.10 0.10 1 424 38 38 SER CB C 63.40 0.10 1 425 38 38 SER N N 119.40 0.10 1 426 39 39 LEU H H 7.28 0.05 1 427 39 39 LEU HA H 4.36 0.05 1 428 39 39 LEU HB2 H 1.77 0.05 2 429 39 39 LEU HB3 H 1.77 0.05 2 430 39 39 LEU HD1 H 0.77 0.05 1 431 39 39 LEU HD2 H 0.68 0.05 1 432 39 39 LEU HG H 1.78 0.05 1 433 39 39 LEU C C 178.24 0.10 1 434 39 39 LEU CA C 54.30 0.10 1 435 39 39 LEU CB C 42.10 0.10 1 436 39 39 LEU CD1 C 22.60 0.10 1 437 39 39 LEU CD2 C 26.30 0.10 1 438 39 39 LEU CG C 26.00 0.10 1 439 39 39 LEU N N 119.95 0.10 1 440 40 40 GLY H H 7.74 0.05 1 441 40 40 GLY HA2 H 4.14 0.05 1 442 40 40 GLY HA3 H 3.65 0.05 1 443 40 40 GLY C C 176.14 0.10 1 444 40 40 GLY CA C 45.30 0.10 1 445 40 40 GLY N N 105.75 0.10 1 446 41 41 GLN H H 7.71 0.05 1 447 41 41 GLN HA H 4.36 0.05 1 448 41 41 GLN HB2 H 1.53 0.05 2 449 41 41 GLN HB3 H 2.04 0.05 2 450 41 41 GLN HE21 H 7.31 0.05 1 451 41 41 GLN HE22 H 6.25 0.05 1 452 41 41 GLN HG2 H 2.05 0.05 2 453 41 41 GLN HG3 H 2.17 0.05 2 454 41 41 GLN C C 176.70 0.10 1 455 41 41 GLN CA C 54.90 0.10 1 456 41 41 GLN CB C 29.60 0.10 1 457 41 41 GLN CG C 33.90 0.10 1 458 41 41 GLN N N 118.40 0.10 1 459 41 41 GLN NE2 N 108.90 0.10 1 460 42 42 ASN H H 8.64 0.05 1 461 42 42 ASN HA H 5.15 0.05 1 462 42 42 ASN HB2 H 2.39 0.05 2 463 42 42 ASN HB3 H 2.66 0.05 2 464 42 42 ASN HD21 H 7.48 0.05 2 465 42 42 ASN HD22 H 6.63 0.05 2 466 42 42 ASN CA C 51.20 0.10 1 467 42 42 ASN CB C 39.50 0.10 1 468 42 42 ASN N N 115.61 0.10 1 469 42 42 ASN ND2 N 112.20 0.10 1 470 43 43 PRO HA H 4.54 0.05 1 471 43 43 PRO HB2 H 1.80 0.05 2 472 43 43 PRO HB3 H 2.15 0.05 2 473 43 43 PRO HD2 H 3.11 0.05 2 474 43 43 PRO HD3 H 3.56 0.05 2 475 43 43 PRO HG2 H 1.80 0.05 2 476 43 43 PRO HG3 H 1.80 0.05 2 477 43 43 PRO C C 179.44 0.10 1 478 43 43 PRO CA C 62.45 0.10 1 479 43 43 PRO CB C 31.50 0.10 1 480 43 43 PRO CD C 50.20 0.10 1 481 43 43 PRO CG C 27.70 0.10 1 482 44 44 THR H H 8.66 0.05 1 483 44 44 THR HA H 4.34 0.05 1 484 44 44 THR HB H 4.64 0.05 1 485 44 44 THR HG2 H 1.22 0.05 1 486 44 44 THR CA C 60.45 0.10 1 487 44 44 THR CB C 71.40 0.10 1 488 44 44 THR CG2 C 21.90 0.10 1 489 44 44 THR N N 112.60 0.10 1 490 45 45 GLU H H 8.72 0.05 1 491 45 45 GLU HA H 3.87 0.05 1 492 45 45 GLU HB2 H 1.93 0.05 2 493 45 45 GLU HB3 H 1.93 0.05 2 494 45 45 GLU HG2 H 2.22 0.05 2 495 45 45 GLU HG3 H 2.22 0.05 2 496 45 45 GLU C C 174.27 0.10 1 497 45 45 GLU CA C 59.90 0.10 1 498 45 45 GLU CB C 29.20 0.10 1 499 45 45 GLU CG C 36.30 0.10 1 500 45 45 GLU N N 120.15 0.10 1 501 46 46 ALA H H 8.20 0.05 1 502 46 46 ALA HA H 3.98 0.05 1 503 46 46 ALA HB H 1.28 0.05 1 504 46 46 ALA C C 175.18 0.10 1 505 46 46 ALA CA C 55.10 0.10 1 506 46 46 ALA CB C 18.30 0.10 1 507 46 46 ALA N N 120.45 0.10 1 508 47 47 GLU H H 7.63 0.05 1 509 47 47 GLU HA H 3.89 0.05 1 510 47 47 GLU HB2 H 2.18 0.05 2 511 47 47 GLU HB3 H 1.78 0.05 2 512 47 47 GLU HG2 H 2.22 0.05 2 513 47 47 GLU HG3 H 2.22 0.05 2 514 47 47 GLU C C 179.02 0.10 1 515 47 47 GLU CA C 59.50 0.10 1 516 47 47 GLU CB C 29.60 0.10 1 517 47 47 GLU CG C 36.70 0.10 1 518 47 47 GLU N N 118.32 0.10 1 519 48 48 LEU H H 7.88 0.05 1 520 48 48 LEU HA H 3.79 0.05 1 521 48 48 LEU HB2 H 0.98 0.05 2 522 48 48 LEU HB3 H 1.94 0.05 2 523 48 48 LEU HD1 H 0.70 0.05 1 524 48 48 LEU HD2 H 0.65 0.05 1 525 48 48 LEU HG H 1.76 0.05 1 526 48 48 LEU C C 180.20 0.10 1 527 48 48 LEU CA C 58.15 0.10 1 528 48 48 LEU CB C 42.80 0.10 1 529 48 48 LEU CD1 C 26.20 0.10 1 530 48 48 LEU CD2 C 23.90 0.10 1 531 48 48 LEU CG C 26.80 0.10 1 532 48 48 LEU N N 119.00 0.10 1 533 49 49 GLN H H 8.08 0.05 1 534 49 49 GLN HA H 3.63 0.05 1 535 49 49 GLN HB2 H 2.06 0.05 2 536 49 49 GLN HB3 H 2.06 0.05 2 537 49 49 GLN HE21 H 6.92 0.05 1 538 49 49 GLN HE22 H 7.48 0.05 1 539 49 49 GLN HG2 H 2.31 0.05 2 540 49 49 GLN HG3 H 2.36 0.05 2 541 49 49 GLN C C 177.68 0.10 1 542 49 49 GLN CA C 58.60 0.10 1 543 49 49 GLN CB C 28.50 0.10 1 544 49 49 GLN CG C 34.20 0.10 1 545 49 49 GLN N N 117.40 0.10 1 546 49 49 GLN NE2 N 113.10 0.10 1 547 50 50 ASP H H 7.96 0.05 1 548 50 50 ASP HA H 4.30 0.05 1 549 50 50 ASP HB2 H 2.59 0.05 2 550 50 50 ASP HB3 H 2.68 0.05 2 551 50 50 ASP C C 178.47 0.10 1 552 50 50 ASP CA C 57.70 0.10 1 553 50 50 ASP CB C 40.60 0.10 1 554 50 50 ASP N N 119.05 0.10 1 555 51 51 MET H H 7.75 0.05 1 556 51 51 MET HA H 4.00 0.05 1 557 51 51 MET HB2 H 2.05 0.05 2 558 51 51 MET HB3 H 2.05 0.05 2 559 51 51 MET HE H 1.64 0.05 1 560 51 51 MET HG2 H 2.33 0.05 2 561 51 51 MET HG3 H 2.66 0.05 2 562 51 51 MET C C 178.17 0.10 1 563 51 51 MET CA C 59.50 0.10 1 564 51 51 MET CB C 34.70 0.10 1 565 51 51 MET CE C 17.60 0.10 1 566 51 51 MET CG C 33.10 0.10 1 567 51 51 MET N N 117.90 0.10 1 568 52 52 ILE H H 7.58 0.05 1 569 52 52 ILE HA H 3.62 0.05 1 570 52 52 ILE HB H 1.86 0.05 1 571 52 52 ILE HD1 H 0.43 0.05 1 572 52 52 ILE HG12 H 2.03 0.05 1 573 52 52 ILE HG13 H 1.23 0.05 1 574 52 52 ILE HG2 H 0.63 0.05 1 575 52 52 ILE C C 178.69 0.10 1 576 52 52 ILE CA C 63.60 0.10 1 577 52 52 ILE CB C 36.70 0.10 1 578 52 52 ILE CD1 C 11.50 0.10 1 579 52 52 ILE CG1 C 29.40 0.10 1 580 52 52 ILE CG2 C 16.50 0.10 1 581 52 52 ILE N N 116.85 0.10 1 582 53 53 ASN H H 8.57 0.05 1 583 53 53 ASN HA H 4.31 0.05 1 584 53 53 ASN HB2 H 2.79 0.05 2 585 53 53 ASN HB3 H 2.95 0.05 2 586 53 53 ASN HD21 H 7.82 0.05 2 587 53 53 ASN HD22 H 6.88 0.05 2 588 53 53 ASN CA C 56.40 0.10 1 589 53 53 ASN CB C 38.30 0.10 1 590 53 53 ASN N N 116.90 0.10 1 591 53 53 ASN ND2 N 111.90 0.10 1 592 54 54 GLU H H 7.52 0.05 1 593 54 54 GLU HA H 3.95 0.05 1 594 54 54 GLU HB2 H 2.02 0.05 2 595 54 54 GLU HB3 H 2.02 0.05 2 596 54 54 GLU HG2 H 2.32 0.05 2 597 54 54 GLU HG3 H 2.32 0.05 2 598 54 54 GLU C C 178.07 0.10 1 599 54 54 GLU CA C 59.00 0.10 1 600 54 54 GLU CB C 29.80 0.10 1 601 54 54 GLU CG C 36.00 0.10 1 602 54 54 GLU N N 115.65 0.10 1 603 55 55 VAL H H 7.02 0.05 1 604 55 55 VAL HA H 4.11 0.05 1 605 55 55 VAL HB H 2.12 0.05 1 606 55 55 VAL HG1 H 0.97 0.05 1 607 55 55 VAL HG2 H 0.80 0.05 1 608 55 55 VAL C C 177.89 0.10 1 609 55 55 VAL CA C 61.21 0.10 1 610 55 55 VAL CB C 33.10 0.10 1 611 55 55 VAL CG1 C 20.50 0.10 1 612 55 55 VAL CG2 C 22.60 0.10 1 613 55 55 VAL N N 111.50 0.10 1 614 56 56 ASP H H 7.46 0.05 1 615 56 56 ASP HA H 4.36 0.05 1 616 56 56 ASP HB2 H 2.47 0.05 2 617 56 56 ASP HB3 H 2.69 0.05 2 618 56 56 ASP C C 177.62 0.10 1 619 56 56 ASP CA C 53.55 0.10 1 620 56 56 ASP CB C 40.60 0.10 1 621 56 56 ASP N N 121.33 0.10 1 622 57 57 ALA H H 7.78 0.05 1 623 57 57 ALA HA H 4.08 0.05 1 624 57 57 ALA HB H 1.45 0.05 1 625 57 57 ALA C C 175.32 0.10 1 626 57 57 ALA CA C 55.00 0.10 1 627 57 57 ALA CB C 19.80 0.10 1 628 57 57 ALA N N 130.40 0.10 1 629 58 58 ASP H H 8.14 0.05 1 630 58 58 ASP HA H 4.54 0.05 1 631 58 58 ASP HB2 H 2.56 0.05 2 632 58 58 ASP HB3 H 2.97 0.05 2 633 58 58 ASP C C 176.13 0.10 1 634 58 58 ASP CA C 52.95 0.10 1 635 58 58 ASP CB C 40.10 0.10 1 636 58 58 ASP N N 113.20 0.10 1 637 59 59 GLY H H 7.53 0.05 1 638 59 59 GLY HA2 H 3.70 0.05 1 639 59 59 GLY HA3 H 3.82 0.05 1 640 59 59 GLY C C 178.83 0.10 1 641 59 59 GLY CA C 47.45 0.10 1 642 59 59 GLY N N 108.18 0.10 1 643 60 60 ASN H H 8.08 0.05 1 644 60 60 ASN HA H 4.50 0.05 1 645 60 60 ASN HB2 H 2.54 0.05 2 646 60 60 ASN HB3 H 3.20 0.05 2 647 60 60 ASN HD21 H 7.75 0.05 2 648 60 60 ASN HD22 H 6.98 0.05 2 649 60 60 ASN CA C 52.90 0.10 1 650 60 60 ASN CB C 37.90 0.10 1 651 60 60 ASN N N 118.70 0.10 1 652 60 60 ASN ND2 N 109.00 0.10 1 653 61 61 GLY H H 10.64 0.05 1 654 61 61 GLY HA2 H 3.37 0.05 1 655 61 61 GLY HA3 H 4.19 0.05 1 656 61 61 GLY C C 174.97 0.10 1 657 61 61 GLY CA C 45.30 0.10 1 658 61 61 GLY N N 113.40 0.10 1 659 62 62 THR H H 7.55 0.05 1 660 62 62 THR HA H 4.62 0.05 1 661 62 62 THR HB H 3.91 0.05 1 662 62 62 THR HG2 H 1.06 0.05 1 663 62 62 THR C C 176.87 0.10 1 664 62 62 THR CA C 59.55 0.10 1 665 62 62 THR CB C 72.50 0.10 1 666 62 62 THR CG2 C 22.30 0.10 1 667 62 62 THR N N 107.86 0.10 1 668 63 63 ILE H H 8.79 0.05 1 669 63 63 ILE HA H 5.28 0.05 1 670 63 63 ILE HB H 2.33 0.05 1 671 63 63 ILE HD1 H 0.82 0.05 1 672 63 63 ILE HG12 H 1.69 0.05 1 673 63 63 ILE HG13 H 1.09 0.05 1 674 63 63 ILE HG2 H 1.22 0.05 1 675 63 63 ILE C C 173.25 0.10 1 676 63 63 ILE CA C 57.60 0.10 1 677 63 63 ILE CB C 39.40 0.10 1 678 63 63 ILE CD1 C 10.40 0.10 1 679 63 63 ILE CG1 C 29.00 0.10 1 680 63 63 ILE CG2 C 18.00 0.10 1 681 63 63 ILE N N 123.90 0.10 1 682 64 64 ASP H H 8.72 0.05 1 683 64 64 ASP HA H 5.35 0.05 1 684 64 64 ASP HB2 H 2.76 0.05 2 685 64 64 ASP HB3 H 2.84 0.05 2 686 64 64 ASP C C 172.85 0.10 1 687 64 64 ASP CA C 52.10 0.10 1 688 64 64 ASP CB C 42.15 0.10 1 689 64 64 ASP N N 127.86 0.10 1 690 65 65 PHE H H 8.84 0.05 1 691 65 65 PHE HA H 3.89 0.05 1 692 65 65 PHE HB2 H 2.72 0.05 2 693 65 65 PHE HB3 H 1.98 0.05 2 694 65 65 PHE HD1 H 6.61 0.05 1 695 65 65 PHE HD2 H 6.61 0.05 1 696 65 65 PHE HE1 H 7.08 0.05 1 697 65 65 PHE HE2 H 7.08 0.05 1 698 65 65 PHE HZ H 6.97 0.05 1 699 65 65 PHE C C 175.75 0.10 1 700 65 65 PHE CA C 63.30 0.10 1 701 65 65 PHE CB C 36.10 0.10 1 702 65 65 PHE CD1 C 132.00 0.10 1 703 65 65 PHE CD2 C 132.00 0.10 1 704 65 65 PHE CE1 C 129.30 0.10 1 705 65 65 PHE CE2 C 131.30 0.10 1 706 65 65 PHE CZ C 129.00 0.10 1 707 65 65 PHE N N 117.50 0.10 1 708 66 66 PRO HA H 3.77 0.05 1 709 66 66 PRO HB2 H 2.11 0.05 2 710 66 66 PRO HB3 H 1.79 0.05 2 711 66 66 PRO HD2 H 3.66 0.05 2 712 66 66 PRO HD3 H 3.66 0.05 2 713 66 66 PRO HG2 H 2.06 0.05 2 714 66 66 PRO HG3 H 1.79 0.05 2 715 66 66 PRO C C 175.84 0.10 1 716 66 66 PRO CA C 67.10 0.10 1 717 66 66 PRO CB C 30.70 0.10 1 718 66 66 PRO CD C 49.10 0.10 1 719 66 66 PRO CG C 28.00 0.10 1 720 67 67 GLU H H 8.34 0.05 1 721 67 67 GLU HA H 3.92 0.05 1 722 67 67 GLU HB2 H 2.44 0.05 2 723 67 67 GLU HB3 H 2.22 0.05 2 724 67 67 GLU HG2 H 2.18 0.05 2 725 67 67 GLU HG3 H 2.22 0.05 2 726 67 67 GLU CA C 59.40 0.10 1 727 67 67 GLU CB C 29.65 0.10 1 728 67 67 GLU CG C 36.70 0.10 1 729 67 67 GLU N N 117.85 0.10 1 730 68 68 PHE H H 8.63 0.05 1 731 68 68 PHE HA H 3.67 0.05 1 732 68 68 PHE HB2 H 3.42 0.05 2 733 68 68 PHE HB3 H 3.06 0.05 2 734 68 68 PHE HD1 H 6.75 0.05 1 735 68 68 PHE HD2 H 6.75 0.05 1 736 68 68 PHE HE1 H 7.15 0.05 1 737 68 68 PHE HE2 H 7.15 0.05 1 738 68 68 PHE HZ H 6.92 0.05 1 739 68 68 PHE C C 174.81 0.10 1 740 68 68 PHE CA C 61.40 0.10 1 741 68 68 PHE CB C 40.70 0.10 1 742 68 68 PHE CD1 C 131.90 0.10 1 743 68 68 PHE CD2 C 131.90 0.10 1 744 68 68 PHE CE1 C 131.70 0.10 1 745 68 68 PHE CE2 C 131.70 0.10 1 746 68 68 PHE CZ C 129.20 0.10 1 747 68 68 PHE N N 123.20 0.10 1 748 69 69 LEU H H 8.80 0.05 1 749 69 69 LEU HA H 3.13 0.05 1 750 69 69 LEU HB2 H 1.07 0.05 2 751 69 69 LEU HB3 H 1.16 0.05 2 752 69 69 LEU HD1 H 0.56 0.05 1 753 69 69 LEU HD2 H 0.50 0.05 1 754 69 69 LEU HG H 0.85 0.05 1 755 69 69 LEU C C 179.31 0.10 1 756 69 69 LEU CA C 58.00 0.10 1 757 69 69 LEU CB C 41.55 0.10 1 758 69 69 LEU CD1 C 24.50 0.10 1 759 69 69 LEU CD2 C 25.50 0.10 1 760 69 69 LEU CG C 25.50 0.10 1 761 69 69 LEU N N 119.93 0.10 1 762 70 70 THR H H 7.55 0.05 1 763 70 70 THR HA H 3.53 0.05 1 764 70 70 THR HB H 3.96 0.05 1 765 70 70 THR HG2 H 1.03 0.05 1 766 70 70 THR C C 180.36 0.10 1 767 70 70 THR CA C 66.70 0.10 1 768 70 70 THR CB C 68.50 0.10 1 769 70 70 THR CG2 C 21.90 0.10 1 770 70 70 THR N N 114.73 0.10 1 771 71 71 MET H H 7.00 0.05 1 772 71 71 MET HA H 3.64 0.05 1 773 71 71 MET HB2 H 1.51 0.05 2 774 71 71 MET HB3 H 1.78 0.05 2 775 71 71 MET HE H 0.66 0.05 1 776 71 71 MET HG2 H 1.50 0.05 2 777 71 71 MET HG3 H 1.43 0.05 2 778 71 71 MET C C 176.75 0.10 1 779 71 71 MET CA C 58.80 0.10 1 780 71 71 MET CB C 32.00 0.10 1 781 71 71 MET CE C 16.60 0.10 1 782 71 71 MET CG C 31.00 0.10 1 783 71 71 MET N N 119.75 0.10 1 784 72 72 MET H H 7.81 0.05 1 785 72 72 MET HA H 3.88 0.05 1 786 72 72 MET HB2 H 1.30 0.05 2 787 72 72 MET HB3 H 1.52 0.05 2 788 72 72 MET HE H 1.52 0.05 1 789 72 72 MET HG2 H 1.74 0.05 2 790 72 72 MET HG3 H 1.82 0.05 2 791 72 72 MET C C 174.85 0.10 1 792 72 72 MET CA C 55.10 0.10 1 793 72 72 MET CB C 28.90 0.10 1 794 72 72 MET CE C 15.90 0.10 1 795 72 72 MET CG C 31.00 0.10 1 796 72 72 MET N N 115.30 0.10 1 797 73 73 ALA H H 7.88 0.05 1 798 73 73 ALA HA H 3.99 0.05 1 799 73 73 ALA HB H 1.27 0.05 1 800 73 73 ALA C C 177.94 0.10 1 801 73 73 ALA CA C 53.90 0.10 1 802 73 73 ALA CB C 18.60 0.10 1 803 73 73 ALA N N 120.00 0.10 1 804 74 74 ARG H H 7.05 0.05 1 805 74 74 ARG HA H 4.04 0.05 1 806 74 74 ARG HB2 H 1.71 0.05 2 807 74 74 ARG HB3 H 1.71 0.05 2 808 74 74 ARG HD2 H 3.04 0.05 2 809 74 74 ARG HD3 H 3.04 0.05 2 810 74 74 ARG HG2 H 1.67 0.05 2 811 74 74 ARG HG3 H 1.50 0.05 2 812 74 74 ARG C C 178.91 0.10 1 813 74 74 ARG CA C 57.40 0.10 1 814 74 74 ARG CB C 30.90 0.10 1 815 74 74 ARG CD C 43.50 0.10 1 816 74 74 ARG CG C 27.30 0.10 1 817 74 74 ARG N N 115.85 0.10 1 818 75 75 LYS H H 7.82 0.05 1 819 75 75 LYS HA H 4.20 0.05 1 820 75 75 LYS HB2 H 1.76 0.05 2 821 75 75 LYS HB3 H 1.56 0.05 2 822 75 75 LYS HD2 H 1.29 0.05 2 823 75 75 LYS HD3 H 1.53 0.05 2 824 75 75 LYS HE2 H 2.84 0.05 1 825 75 75 LYS HE3 H 2.84 0.05 1 826 75 75 LYS HG2 H 1.59 0.05 2 827 75 75 LYS HG3 H 1.33 0.05 2 828 75 75 LYS C C 178.77 0.10 1 829 75 75 LYS CA C 55.90 0.10 1 830 75 75 LYS CB C 32.60 0.10 1 831 75 75 LYS CD C 28.90 0.10 1 832 75 75 LYS CE C 38.70 0.10 1 833 75 75 LYS CG C 24.60 0.10 1 834 75 75 LYS N N 119.60 0.10 1 835 76 76 MET H H 8.10 0.05 1 836 76 76 MET HA H 4.30 0.05 1 837 76 76 MET HB2 H 2.00 0.05 2 838 76 76 MET HB3 H 1.96 0.05 2 839 76 76 MET HE H 1.99 0.05 1 840 76 76 MET HG2 H 2.47 0.05 2 841 76 76 MET HG3 H 2.51 0.05 2 842 76 76 MET C C 176.99 0.10 1 843 76 76 MET CA C 55.80 0.10 1 844 76 76 MET CB C 33.80 0.10 1 845 76 76 MET CE C 17.20 0.10 1 846 76 76 MET CG C 32.00 0.10 1 847 76 76 MET N N 122.30 0.10 1 848 77 77 LYS H H 8.15 0.05 1 849 77 77 LYS HA H 4.21 0.05 1 850 77 77 LYS HB2 H 1.67 0.05 2 851 77 77 LYS HB3 H 1.73 0.05 2 852 77 77 LYS HD2 H 1.55 0.05 2 853 77 77 LYS HD3 H 1.55 0.05 2 854 77 77 LYS HE2 H 2.85 0.05 1 855 77 77 LYS HE3 H 2.85 0.05 1 856 77 77 LYS HG2 H 1.35 0.05 2 857 77 77 LYS HG3 H 1.43 0.05 2 858 77 77 LYS C C 176.89 0.10 1 859 77 77 LYS CA C 56.10 0.10 1 860 77 77 LYS CB C 33.00 0.10 1 861 77 77 LYS CD C 29.00 0.10 1 862 77 77 LYS CE C 42.20 0.10 1 863 77 77 LYS CG C 24.40 0.10 1 864 77 77 LYS N N 121.30 0.10 1 865 78 78 ASP H H 8.24 0.05 1 866 78 78 ASP HA H 4.50 0.05 1 867 78 78 ASP HB2 H 2.45 0.05 2 868 78 78 ASP HB3 H 2.60 0.05 2 869 78 78 ASP C C 176.09 0.10 1 870 78 78 ASP CA C 54.70 0.10 1 871 78 78 ASP CB C 41.30 0.10 1 872 78 78 ASP N N 122.20 0.10 1 873 79 79 THR H H 8.15 0.05 1 874 79 79 THR HA H 4.22 0.05 1 875 79 79 THR HB H 4.06 0.05 1 876 79 79 THR HG2 H 1.07 0.05 1 877 79 79 THR C C 176.24 0.10 1 878 79 79 THR CA C 61.50 0.10 1 879 79 79 THR CB C 70.30 0.10 1 880 79 79 THR CG2 C 21.60 0.10 1 881 79 79 THR N N 114.94 0.10 1 882 80 80 ASP H H 8.48 0.05 1 883 80 80 ASP HA H 4.60 0.05 1 884 80 80 ASP HB2 H 2.54 0.05 2 885 80 80 ASP HB3 H 2.67 0.05 2 886 80 80 ASP C C 176.23 0.10 1 887 80 80 ASP CA C 54.10 0.10 1 888 80 80 ASP CB C 41.60 0.10 1 889 80 80 ASP N N 123.80 0.10 1 890 81 81 SER H H 8.50 0.05 1 891 81 81 SER HA H 4.22 0.05 1 892 81 81 SER HB2 H 3.81 0.05 2 893 81 81 SER HB3 H 3.87 0.05 2 894 81 81 SER C C 173.90 0.10 1 895 81 81 SER CA C 60.40 0.10 1 896 81 81 SER CB C 63.70 0.10 1 897 81 81 SER N N 118.45 0.10 1 898 82 82 GLU H H 8.43 0.05 1 899 82 82 GLU HA H 4.01 0.05 1 900 82 82 GLU HB2 H 2.23 0.05 2 901 82 82 GLU HB3 H 1.99 0.05 2 902 82 82 GLU HG2 H 2.27 0.05 2 903 82 82 GLU HG3 H 2.27 0.05 2 904 82 82 GLU C C 176.37 0.10 1 905 82 82 GLU CA C 59.10 0.10 1 906 82 82 GLU CB C 29.60 0.10 1 907 82 82 GLU CG C 36.40 0.10 1 908 82 82 GLU N N 121.85 0.10 1 909 83 83 GLU H H 8.02 0.05 1 910 83 83 GLU HA H 4.04 0.05 1 911 83 83 GLU HB2 H 1.99 0.05 2 912 83 83 GLU HB3 H 2.14 0.05 2 913 83 83 GLU HG2 H 2.30 0.05 2 914 83 83 GLU HG3 H 2.30 0.05 2 915 83 83 GLU C C 175.89 0.10 1 916 83 83 GLU CA C 58.80 0.10 1 917 83 83 GLU CB C 29.40 0.10 1 918 83 83 GLU CG C 36.50 0.10 1 919 83 83 GLU N N 119.47 0.10 1 920 84 84 GLU H H 7.93 0.05 1 921 84 84 GLU HA H 4.15 0.05 1 922 84 84 GLU HB2 H 1.80 0.05 2 923 84 84 GLU HB3 H 1.97 0.05 2 924 84 84 GLU HG2 H 2.22 0.05 2 925 84 84 GLU HG3 H 2.15 0.05 2 926 84 84 GLU C C 176.16 0.10 1 927 84 84 GLU CA C 59.40 0.10 1 928 84 84 GLU CB C 29.60 0.10 1 929 84 84 GLU CG C 37.10 0.10 1 930 84 84 GLU N N 118.31 0.10 1 931 85 85 ILE H H 7.88 0.05 1 932 85 85 ILE HA H 3.88 0.05 1 933 85 85 ILE HB H 2.11 0.05 1 934 85 85 ILE HD1 H 0.74 0.05 1 935 85 85 ILE HG12 H 1.80 0.05 1 936 85 85 ILE HG13 H 1.04 0.05 1 937 85 85 ILE HG2 H 1.04 0.05 1 938 85 85 ILE C C 179.87 0.10 1 939 85 85 ILE CA C 65.40 0.10 1 940 85 85 ILE CB C 37.40 0.10 1 941 85 85 ILE CD1 C 13.20 0.10 1 942 85 85 ILE CG1 C 29.10 0.10 1 943 85 85 ILE CG2 C 18.80 0.10 1 944 85 85 ILE N N 120.90 0.10 1 945 86 86 ARG H H 7.99 0.05 1 946 86 86 ARG HA H 4.03 0.05 1 947 86 86 ARG HB2 H 1.80 0.05 2 948 86 86 ARG HB3 H 1.97 0.05 2 949 86 86 ARG HD2 H 2.87 0.05 2 950 86 86 ARG HD3 H 2.86 0.05 2 951 86 86 ARG HG2 H 1.63 0.05 2 952 86 86 ARG HG3 H 1.47 0.05 2 953 86 86 ARG C C 180.52 0.10 1 954 86 86 ARG CA C 60.20 0.10 1 955 86 86 ARG CB C 29.80 0.10 1 956 86 86 ARG CD C 43.30 0.10 1 957 86 86 ARG CG C 27.60 0.10 1 958 86 86 ARG N N 121.00 0.10 1 959 87 87 GLU H H 8.35 0.05 1 960 87 87 GLU HA H 3.90 0.05 1 961 87 87 GLU HB2 H 1.83 0.05 2 962 87 87 GLU HB3 H 1.78 0.05 2 963 87 87 GLU HG2 H 2.18 0.05 2 964 87 87 GLU HG3 H 2.41 0.05 2 965 87 87 GLU C C 177.38 0.10 1 966 87 87 GLU CA C 59.60 0.10 1 967 87 87 GLU CB C 29.50 0.10 1 968 87 87 GLU CG C 36.70 0.10 1 969 87 87 GLU N N 117.86 0.10 1 970 88 88 ALA H H 7.88 0.05 1 971 88 88 ALA HA H 4.06 0.05 1 972 88 88 ALA HB H 1.70 0.05 1 973 88 88 ALA C C 178.58 0.10 1 974 88 88 ALA CA C 55.20 0.10 1 975 88 88 ALA CB C 17.90 0.10 1 976 88 88 ALA N N 120.10 0.10 1 977 89 89 PHE H H 8.55 0.05 1 978 89 89 PHE HA H 4.00 0.05 1 979 89 89 PHE HB2 H 3.10 0.05 2 980 89 89 PHE HB3 H 2.79 0.05 2 981 89 89 PHE HD1 H 6.38 0.05 1 982 89 89 PHE HD2 H 6.38 0.05 1 983 89 89 PHE HE1 H 6.88 0.05 1 984 89 89 PHE HE2 H 6.88 0.05 1 985 89 89 PHE HZ H 7.00 0.05 1 986 89 89 PHE C C 179.77 0.10 1 987 89 89 PHE CA C 61.80 0.10 1 988 89 89 PHE CB C 39.13 0.10 1 989 89 89 PHE CD1 C 131.60 0.10 1 990 89 89 PHE CD2 C 131.60 0.10 1 991 89 89 PHE CE1 C 131.50 0.10 1 992 89 89 PHE CE2 C 131.50 0.10 1 993 89 89 PHE CZ C 131.20 0.10 1 994 89 89 PHE N N 118.76 0.10 1 995 90 90 ARG H H 7.75 0.05 1 996 90 90 ARG HA H 3.76 0.05 1 997 90 90 ARG HB2 H 1.86 0.05 2 998 90 90 ARG HB3 H 1.86 0.05 2 999 90 90 ARG HD2 H 3.12 0.05 2 1000 90 90 ARG HD3 H 3.12 0.05 2 1001 90 90 ARG HG2 H 1.56 0.05 2 1002 90 90 ARG HG3 H 1.56 0.05 2 1003 90 90 ARG C C 179.09 0.10 1 1004 90 90 ARG CA C 58.80 0.10 1 1005 90 90 ARG CB C 30.50 0.10 1 1006 90 90 ARG CD C 43.50 0.10 1 1007 90 90 ARG CG C 27.90 0.10 1 1008 90 90 ARG N N 115.10 0.10 1 1009 91 91 VAL H H 7.27 0.05 1 1010 91 91 VAL HA H 3.36 0.05 1 1011 91 91 VAL HB H 2.24 0.05 1 1012 91 91 VAL HG1 H 1.09 0.05 1 1013 91 91 VAL HG2 H 0.69 0.05 1 1014 91 91 VAL C C 179.06 0.10 1 1015 91 91 VAL CA C 66.05 0.10 1 1016 91 91 VAL CB C 31.20 0.10 1 1017 91 91 VAL CG1 C 23.20 0.10 1 1018 91 91 VAL CG2 C 21.70 0.10 1 1019 91 91 VAL N N 117.45 0.10 1 1020 92 92 PHE H H 7.00 0.05 1 1021 92 92 PHE HA H 4.07 0.05 1 1022 92 92 PHE HB2 H 3.35 0.05 2 1023 92 92 PHE HB3 H 2.62 0.05 2 1024 92 92 PHE HD1 H 6.98 0.05 1 1025 92 92 PHE HD2 H 6.98 0.05 1 1026 92 92 PHE HE1 H 7.30 0.05 1 1027 92 92 PHE HE2 H 7.30 0.05 1 1028 92 92 PHE HZ H 7.09 0.05 1 1029 92 92 PHE C C 177.49 0.10 1 1030 92 92 PHE CA C 60.70 0.10 1 1031 92 92 PHE CB C 38.00 0.10 1 1032 92 92 PHE CD1 C 129.90 0.10 1 1033 92 92 PHE CD2 C 129.90 0.10 1 1034 92 92 PHE CE1 C 131.50 0.10 1 1035 92 92 PHE CE2 C 131.50 0.10 1 1036 92 92 PHE CZ C 129.76 0.10 1 1037 92 92 PHE N N 114.40 0.10 1 1038 93 93 ASP H H 7.87 0.05 1 1039 93 93 ASP HA H 4.45 0.05 1 1040 93 93 ASP HB2 H 2.20 0.05 2 1041 93 93 ASP HB3 H 1.40 0.05 2 1042 93 93 ASP C C 176.83 0.10 1 1043 93 93 ASP CA C 52.30 0.10 1 1044 93 93 ASP CB C 38.80 0.10 1 1045 93 93 ASP N N 115.10 0.10 1 1046 94 94 LYS H H 7.51 0.05 1 1047 94 94 LYS HA H 3.77 0.05 1 1048 94 94 LYS HB2 H 1.73 0.05 2 1049 94 94 LYS HB3 H 1.73 0.05 2 1050 94 94 LYS HD2 H 1.53 0.05 2 1051 94 94 LYS HD3 H 1.54 0.05 2 1052 94 94 LYS HE2 H 2.75 0.05 1 1053 94 94 LYS HE3 H 2.75 0.05 1 1054 94 94 LYS HG2 H 1.34 0.05 2 1055 94 94 LYS HG3 H 1.46 0.05 2 1056 94 94 LYS C C 176.65 0.10 1 1057 94 94 LYS CA C 59.40 0.10 1 1058 94 94 LYS CB C 32.80 0.10 1 1059 94 94 LYS CD C 28.60 0.10 1 1060 94 94 LYS CE C 41.90 0.10 1 1061 94 94 LYS CG C 24.30 0.10 1 1062 94 94 LYS N N 124.25 0.10 1 1063 95 95 ASP H H 8.19 0.05 1 1064 95 95 ASP HA H 4.43 0.05 1 1065 95 95 ASP HB2 H 2.97 0.05 2 1066 95 95 ASP HB3 H 2.56 0.05 2 1067 95 95 ASP C C 177.58 0.10 1 1068 95 95 ASP CA C 53.60 0.10 1 1069 95 95 ASP CB C 39.90 0.10 1 1070 95 95 ASP N N 113.60 0.10 1 1071 96 96 GLY H H 7.77 0.05 1 1072 96 96 GLY HA2 H 3.75 0.05 1 1073 96 96 GLY HA3 H 3.75 0.05 1 1074 96 96 GLY C C 178.40 0.10 1 1075 96 96 GLY CA C 47.10 0.10 1 1076 96 96 GLY N N 108.90 0.10 1 1077 97 97 ASN H H 8.27 0.05 1 1078 97 97 ASN HA H 4.52 0.05 1 1079 97 97 ASN HB2 H 2.57 0.05 2 1080 97 97 ASN HB3 H 3.30 0.05 2 1081 97 97 ASN HD21 H 7.32 0.05 2 1082 97 97 ASN HD22 H 7.99 0.05 2 1083 97 97 ASN CA C 52.90 0.10 1 1084 97 97 ASN CB C 38.10 0.10 1 1085 97 97 ASN N N 119.46 0.10 1 1086 97 97 ASN ND2 N 116.40 0.10 1 1087 98 98 GLY H H 10.66 0.05 1 1088 98 98 GLY HA2 H 3.33 0.05 1 1089 98 98 GLY HA3 H 3.96 0.05 1 1090 98 98 GLY C C 178.36 0.10 1 1091 98 98 GLY CA C 45.80 0.10 1 1092 98 98 GLY N N 112.70 0.10 1 1093 99 99 TYR H H 7.57 0.05 1 1094 99 99 TYR HA H 4.85 0.05 1 1095 99 99 TYR HB2 H 2.40 0.05 2 1096 99 99 TYR HB3 H 2.43 0.05 2 1097 99 99 TYR HD1 H 6.67 0.05 1 1098 99 99 TYR HD2 H 6.67 0.05 1 1099 99 99 TYR HE1 H 6.81 0.05 1 1100 99 99 TYR HE2 H 6.81 0.05 1 1101 99 99 TYR C C 176.09 0.10 1 1102 99 99 TYR CA C 56.25 0.10 1 1103 99 99 TYR CB C 42.70 0.10 1 1104 99 99 TYR CD1 C 133.40 0.10 1 1105 99 99 TYR CD2 C 133.40 0.10 1 1106 99 99 TYR CE1 C 118.10 0.10 1 1107 99 99 TYR CE2 C 118.10 0.10 1 1108 99 99 TYR N N 115.85 0.10 1 1109 100 100 ILE H H 10.12 0.05 1 1110 100 100 ILE HA H 4.60 0.05 1 1111 100 100 ILE HB H 1.43 0.05 1 1112 100 100 ILE HD1 H 0.50 0.05 1 1113 100 100 ILE HG12 H 1.06 0.05 1 1114 100 100 ILE HG13 H 0.15 0.05 1 1115 100 100 ILE HG2 H 1.03 0.05 1 1116 100 100 ILE C C 172.73 0.10 1 1117 100 100 ILE CA C 61.50 0.10 1 1118 100 100 ILE CB C 39.30 0.10 1 1119 100 100 ILE CD1 C 16.20 0.10 1 1120 100 100 ILE CG1 C 26.80 0.10 1 1121 100 100 ILE CG2 C 17.70 0.10 1 1122 100 100 ILE N N 127.26 0.10 1 1123 101 101 SER H H 9.01 0.05 1 1124 101 101 SER HA H 4.82 0.05 1 1125 101 101 SER HB2 H 3.88 0.05 2 1126 101 101 SER HB3 H 4.36 0.05 2 1127 101 101 SER C C 174.66 0.10 1 1128 101 101 SER CA C 55.90 0.10 1 1129 101 101 SER CB C 67.00 0.10 1 1130 101 101 SER N N 123.85 0.10 1 1131 102 102 ALA H H 9.24 0.05 1 1132 102 102 ALA HA H 3.83 0.05 1 1133 102 102 ALA HB H 1.37 0.05 1 1134 102 102 ALA C C 175.84 0.10 1 1135 102 102 ALA CA C 56.17 0.10 1 1136 102 102 ALA CB C 18.20 0.10 1 1137 102 102 ALA N N 122.65 0.10 1 1138 103 103 ALA H H 8.18 0.05 1 1139 103 103 ALA HA H 3.98 0.05 1 1140 103 103 ALA HB H 1.32 0.05 1 1141 103 103 ALA C C 175.26 0.10 1 1142 103 103 ALA CA C 55.20 0.10 1 1143 103 103 ALA CB C 18.50 0.10 1 1144 103 103 ALA N N 118.25 0.10 1 1145 104 104 GLU H H 7.86 0.05 1 1146 104 104 GLU HA H 3.89 0.05 1 1147 104 104 GLU HB2 H 1.75 0.05 2 1148 104 104 GLU HB3 H 1.96 0.05 2 1149 104 104 GLU HG2 H 2.19 0.05 2 1150 104 104 GLU HG3 H 2.24 0.05 2 1151 104 104 GLU C C 179.35 0.10 1 1152 104 104 GLU CA C 59.80 0.10 1 1153 104 104 GLU CB C 29.50 0.10 1 1154 104 104 GLU CG C 36.70 0.10 1 1155 104 104 GLU N N 120.20 0.10 1 1156 105 105 LEU H H 8.50 0.05 1 1157 105 105 LEU HA H 3.96 0.05 1 1158 105 105 LEU HB2 H 1.50 0.05 2 1159 105 105 LEU HB3 H 1.75 0.05 2 1160 105 105 LEU HD1 H 0.52 0.05 1 1161 105 105 LEU HD2 H 0.61 0.05 1 1162 105 105 LEU HG H 1.30 0.05 1 1163 105 105 LEU C C 179.19 0.10 1 1164 105 105 LEU CA C 58.40 0.10 1 1165 105 105 LEU CB C 42.60 0.10 1 1166 105 105 LEU CD1 C 24.90 0.10 1 1167 105 105 LEU CD2 C 26.80 0.10 1 1168 105 105 LEU CG C 25.80 0.10 1 1169 105 105 LEU N N 120.10 0.10 1 1170 106 106 ARG H H 8.49 0.05 1 1171 106 106 ARG HA H 3.55 0.05 1 1172 106 106 ARG HB2 H 1.84 0.05 2 1173 106 106 ARG HB3 H 1.84 0.05 2 1174 106 106 ARG HD2 H 3.04 0.05 2 1175 106 106 ARG HD3 H 3.12 0.05 2 1176 106 106 ARG HG2 H 1.50 0.05 2 1177 106 106 ARG HG3 H 1.50 0.05 2 1178 106 106 ARG C C 175.24 0.10 1 1179 106 106 ARG CA C 60.30 0.10 1 1180 106 106 ARG CB C 30.40 0.10 1 1181 106 106 ARG CD C 44.00 0.10 1 1182 106 106 ARG CG C 27.70 0.10 1 1183 106 106 ARG N N 117.30 0.10 1 1184 107 107 HIS H H 7.87 0.05 1 1185 107 107 HIS HA H 4.12 0.05 1 1186 107 107 HIS HB2 H 3.27 0.05 2 1187 107 107 HIS HB3 H 3.12 0.05 2 1188 107 107 HIS HD1 H 8.66 0.05 1 1189 107 107 HIS HE1 H 7.66 0.05 1 1190 107 107 HIS C C 176.69 0.10 1 1191 107 107 HIS CA C 60.30 0.10 1 1192 107 107 HIS CB C 31.10 0.10 1 1193 107 107 HIS CE1 C 138.90 0.10 1 1194 107 107 HIS N N 120.00 0.10 1 1195 107 107 HIS ND1 N 119.30 0.10 1 1196 108 108 VAL H H 8.19 0.05 1 1197 108 108 VAL HA H 3.40 0.05 1 1198 108 108 VAL HB H 1.83 0.05 1 1199 108 108 VAL HG1 H 0.84 0.05 1 1200 108 108 VAL HG2 H 0.23 0.05 1 1201 108 108 VAL C C 178.43 0.10 1 1202 108 108 VAL CA C 66.50 0.10 1 1203 108 108 VAL CB C 31.80 0.10 1 1204 108 108 VAL CG1 C 24.00 0.10 1 1205 108 108 VAL CG2 C 20.80 0.10 1 1206 108 108 VAL N N 118.98 0.10 1 1207 109 109 MET H H 8.18 0.05 1 1208 109 109 MET HA H 4.22 0.05 1 1209 109 109 MET HB2 H 1.96 0.05 2 1210 109 109 MET HB3 H 2.16 0.05 2 1211 109 109 MET HE H 1.62 0.05 1 1212 109 109 MET HG2 H 1.96 0.05 2 1213 109 109 MET HG3 H 2.64 0.05 2 1214 109 109 MET C C 179.69 0.10 1 1215 109 109 MET CA C 57.30 0.10 1 1216 109 109 MET CB C 29.70 0.10 1 1217 109 109 MET CE C 18.00 0.10 1 1218 109 109 MET CG C 32.50 0.10 1 1219 109 109 MET N N 114.98 0.10 1 1220 110 110 THR H H 8.22 0.05 1 1221 110 110 THR HA H 4.00 0.05 1 1222 110 110 THR HB H 4.17 0.05 1 1223 110 110 THR HG2 H 1.10 0.05 1 1224 110 110 THR C C 176.41 0.10 1 1225 110 110 THR CA C 67.10 0.10 1 1226 110 110 THR CB C 68.50 0.10 1 1227 110 110 THR CG2 C 21.50 0.10 1 1228 110 110 THR N N 116.97 0.10 1 1229 111 111 ASN H H 7.78 0.05 1 1230 111 111 ASN HA H 4.32 0.05 1 1231 111 111 ASN HB2 H 2.56 0.05 2 1232 111 111 ASN HB3 H 2.86 0.05 2 1233 111 111 ASN HD21 H 6.34 0.05 2 1234 111 111 ASN HD22 H 7.53 0.05 2 1235 111 111 ASN CA C 55.80 0.10 1 1236 111 111 ASN CB C 38.20 0.10 1 1237 111 111 ASN N N 122.35 0.10 1 1238 111 111 ASN ND2 N 111.40 0.10 1 1239 112 112 LEU H H 7.48 0.05 1 1240 112 112 LEU HA H 4.21 0.05 1 1241 112 112 LEU HB2 H 1.52 0.05 2 1242 112 112 LEU HB3 H 1.77 0.05 2 1243 112 112 LEU HD1 H 0.77 0.05 1 1244 112 112 LEU HD2 H 0.81 0.05 1 1245 112 112 LEU HG H 1.77 0.05 1 1246 112 112 LEU C C 178.71 0.10 1 1247 112 112 LEU CA C 55.10 0.10 1 1248 112 112 LEU CB C 42.50 0.10 1 1249 112 112 LEU CD1 C 26.00 0.10 1 1250 112 112 LEU CD2 C 22.70 0.10 1 1251 112 112 LEU CG C 26.20 0.10 1 1252 112 112 LEU N N 118.30 0.10 1 1253 113 113 GLY H H 7.74 0.05 1 1254 113 113 GLY HA2 H 3.58 0.05 1 1255 113 113 GLY HA3 H 4.14 0.05 1 1256 113 113 GLY C C 176.83 0.10 1 1257 113 113 GLY CA C 45.37 0.10 1 1258 113 113 GLY N N 106.50 0.10 1 1259 114 114 GLU H H 7.78 0.05 1 1260 114 114 GLU HA H 4.24 0.05 1 1261 114 114 GLU HB2 H 1.76 0.05 2 1262 114 114 GLU HB3 H 1.86 0.05 2 1263 114 114 GLU HG2 H 2.23 0.05 2 1264 114 114 GLU HG3 H 1.98 0.05 2 1265 114 114 GLU C C 176.79 0.10 1 1266 114 114 GLU CA C 54.80 0.10 1 1267 114 114 GLU CB C 29.90 0.10 1 1268 114 114 GLU CG C 36.00 0.10 1 1269 114 114 GLU N N 119.30 0.10 1 1270 115 115 LYS H H 8.54 0.05 1 1271 115 115 LYS HA H 4.27 0.05 1 1272 115 115 LYS HB2 H 1.61 0.05 2 1273 115 115 LYS HB3 H 1.54 0.05 2 1274 115 115 LYS HD2 H 1.31 0.05 2 1275 115 115 LYS HD3 H 1.55 0.05 2 1276 115 115 LYS HE2 H 2.85 0.05 1 1277 115 115 LYS HE3 H 2.85 0.05 1 1278 115 115 LYS HG2 H 1.23 0.05 2 1279 115 115 LYS HG3 H 1.18 0.05 2 1280 115 115 LYS C C 174.30 0.10 1 1281 115 115 LYS CA C 55.50 0.10 1 1282 115 115 LYS CB C 31.90 0.10 1 1283 115 115 LYS CD C 29.20 0.10 1 1284 115 115 LYS CE C 42.20 0.10 1 1285 115 115 LYS CG C 24.70 0.10 1 1286 115 115 LYS N N 125.00 0.10 1 1287 116 116 LEU H H 8.00 0.05 1 1288 116 116 LEU HA H 4.63 0.05 1 1289 116 116 LEU HB2 H 1.39 0.05 2 1290 116 116 LEU HB3 H 1.46 0.05 2 1291 116 116 LEU HD1 H 0.65 0.05 1 1292 116 116 LEU HD2 H 0.59 0.05 1 1293 116 116 LEU HG H 1.46 0.05 1 1294 116 116 LEU C C 175.06 0.10 1 1295 116 116 LEU CA C 54.10 0.10 1 1296 116 116 LEU CB C 44.10 0.10 1 1297 116 116 LEU CD1 C 24.40 0.10 1 1298 116 116 LEU CD2 C 27.40 0.10 1 1299 116 116 LEU CG C 27.60 0.10 1 1300 116 116 LEU N N 123.62 0.10 1 1301 117 117 THR H H 9.14 0.05 1 1302 117 117 THR HA H 4.34 0.05 1 1303 117 117 THR HB H 4.65 0.05 1 1304 117 117 THR HG2 H 1.21 0.05 1 1305 117 117 THR C C 175.61 0.10 1 1306 117 117 THR CA C 60.50 0.10 1 1307 117 117 THR CB C 71.10 0.10 1 1308 117 117 THR CG2 C 22.00 0.10 1 1309 117 117 THR N N 114.24 0.10 1 1310 118 118 ASP H H 8.82 0.05 1 1311 118 118 ASP HA H 4.10 0.05 1 1312 118 118 ASP HB2 H 2.65 0.05 2 1313 118 118 ASP HB3 H 2.47 0.05 2 1314 118 118 ASP C C 178.61 0.10 1 1315 118 118 ASP CA C 58.00 0.10 1 1316 118 118 ASP CB C 39.70 0.10 1 1317 118 118 ASP N N 120.66 0.10 1 1318 119 119 GLU H H 8.45 0.05 1 1319 119 119 GLU HA H 3.96 0.05 1 1320 119 119 GLU HB2 H 1.95 0.05 2 1321 119 119 GLU HB3 H 1.80 0.05 2 1322 119 119 GLU HG2 H 2.23 0.05 2 1323 119 119 GLU HG3 H 2.23 0.05 2 1324 119 119 GLU C C 175.62 0.10 1 1325 119 119 GLU CA C 59.80 0.10 1 1326 119 119 GLU CB C 29.40 0.10 1 1327 119 119 GLU CG C 36.80 0.10 1 1328 119 119 GLU N N 118.79 0.10 1 1329 120 120 GLU H H 7.57 0.05 1 1330 120 120 GLU HA H 3.95 0.05 1 1331 120 120 GLU HB2 H 1.97 0.05 2 1332 120 120 GLU HB3 H 1.80 0.05 2 1333 120 120 GLU HG2 H 2.22 0.05 2 1334 120 120 GLU HG3 H 2.31 0.05 2 1335 120 120 GLU C C 178.63 0.10 1 1336 120 120 GLU CA C 59.60 0.10 1 1337 120 120 GLU CB C 29.40 0.10 1 1338 120 120 GLU CG C 36.60 0.10 1 1339 120 120 GLU N N 120.12 0.10 1 1340 121 121 VAL H H 7.75 0.05 1 1341 121 121 VAL HA H 3.24 0.05 1 1342 121 121 VAL HB H 2.09 0.05 1 1343 121 121 VAL HG1 H 0.78 0.05 1 1344 121 121 VAL HG2 H 0.86 0.05 1 1345 121 121 VAL C C 179.11 0.10 1 1346 121 121 VAL CA C 67.30 0.10 1 1347 121 121 VAL CB C 31.55 0.10 1 1348 121 121 VAL CG1 C 23.50 0.10 1 1349 121 121 VAL CG2 C 22.20 0.10 1 1350 121 121 VAL N N 119.40 0.10 1 1351 122 122 ASP H H 7.84 0.05 1 1352 122 122 ASP HA H 4.26 0.05 1 1353 122 122 ASP HB2 H 2.67 0.05 2 1354 122 122 ASP HB3 H 2.54 0.05 2 1355 122 122 ASP C C 178.89 0.10 1 1356 122 122 ASP CA C 57.70 0.10 1 1357 122 122 ASP CB C 40.20 0.10 1 1358 122 122 ASP N N 118.55 0.10 1 1359 123 123 GLU H H 8.11 0.05 1 1360 123 123 GLU HA H 3.88 0.05 1 1361 123 123 GLU HB2 H 2.20 0.05 2 1362 123 123 GLU HB3 H 1.93 0.05 2 1363 123 123 GLU HG2 H 2.14 0.05 2 1364 123 123 GLU HG3 H 2.23 0.05 2 1365 123 123 GLU C C 177.71 0.10 1 1366 123 123 GLU CA C 59.60 0.10 1 1367 123 123 GLU CB C 29.40 0.10 1 1368 123 123 GLU CG C 36.70 0.10 1 1369 123 123 GLU N N 119.67 0.10 1 1370 124 124 MET H H 8.00 0.05 1 1371 124 124 MET HA H 3.70 0.05 1 1372 124 124 MET HB2 H 1.99 0.05 2 1373 124 124 MET HB3 H 2.13 0.05 2 1374 124 124 MET HE H 1.77 0.05 1 1375 124 124 MET HG2 H 2.18 0.05 2 1376 124 124 MET HG3 H 2.67 0.05 2 1377 124 124 MET C C 179.02 0.10 1 1378 124 124 MET CA C 60.70 0.10 1 1379 124 124 MET CB C 33.20 0.10 1 1380 124 124 MET CE C 16.70 0.10 1 1381 124 124 MET CG C 33.00 0.10 1 1382 124 124 MET N N 118.10 0.10 1 1383 125 125 ILE H H 8.22 0.05 1 1384 125 125 ILE HA H 3.61 0.05 1 1385 125 125 ILE HB H 2.22 0.05 1 1386 125 125 ILE HD1 H 0.67 0.05 1 1387 125 125 ILE HG12 H 1.35 0.05 1 1388 125 125 ILE HG13 H 1.39 0.05 1 1389 125 125 ILE HG2 H 0.66 0.05 1 1390 125 125 ILE C C 179.41 0.10 1 1391 125 125 ILE CA C 64.20 0.10 1 1392 125 125 ILE CB C 36.00 0.10 1 1393 125 125 ILE CD1 C 9.90 0.10 1 1394 125 125 ILE CG1 C 27.50 0.10 1 1395 125 125 ILE CG2 C 16.50 0.10 1 1396 125 125 ILE N N 121.40 0.10 1 1397 126 126 ARG H H 8.51 0.05 1 1398 126 126 ARG HA H 3.93 0.05 1 1399 126 126 ARG HB2 H 1.85 0.05 2 1400 126 126 ARG HB3 H 1.75 0.05 2 1401 126 126 ARG HD2 H 3.07 0.05 2 1402 126 126 ARG HD3 H 3.15 0.05 2 1403 126 126 ARG HG2 H 1.53 0.05 2 1404 126 126 ARG HG3 H 1.68 0.05 2 1405 126 126 ARG C C 178.07 0.10 1 1406 126 126 ARG CA C 59.50 0.10 1 1407 126 126 ARG CB C 30.30 0.10 1 1408 126 126 ARG CD C 43.60 0.10 1 1409 126 126 ARG CG C 28.30 0.10 1 1410 126 126 ARG N N 117.65 0.10 1 1411 127 127 GLU H H 7.82 0.05 1 1412 127 127 GLU HA H 3.88 0.05 1 1413 127 127 GLU HB2 H 1.98 0.05 2 1414 127 127 GLU HB3 H 1.98 0.05 2 1415 127 127 GLU HG2 H 2.10 0.05 2 1416 127 127 GLU HG3 H 2.28 0.05 2 1417 127 127 GLU C C 180.08 0.10 1 1418 127 127 GLU CA C 58.30 0.10 1 1419 127 127 GLU CB C 29.80 0.10 1 1420 127 127 GLU CG C 36.40 0.10 1 1421 127 127 GLU N N 115.30 0.10 1 1422 128 128 ALA H H 6.96 0.05 1 1423 128 128 ALA HA H 4.34 0.05 1 1424 128 128 ALA HB H 1.07 0.05 1 1425 128 128 ALA C C 181.64 0.10 1 1426 128 128 ALA CA C 51.70 0.10 1 1427 128 128 ALA CB C 22.40 0.10 1 1428 128 128 ALA N N 115.89 0.10 1 1429 129 129 ASP H H 8.21 0.05 1 1430 129 129 ASP HA H 4.36 0.05 1 1431 129 129 ASP HB2 H 2.72 0.05 2 1432 129 129 ASP HB3 H 2.39 0.05 2 1433 129 129 ASP C C 176.42 0.10 1 1434 129 129 ASP CA C 54.30 0.10 1 1435 129 129 ASP CB C 40.40 0.10 1 1436 129 129 ASP N N 117.10 0.10 1 1437 130 130 ILE H H 8.25 0.05 1 1438 130 130 ILE HA H 3.80 0.05 1 1439 130 130 ILE HB H 1.84 0.05 1 1440 130 130 ILE HD1 H 0.75 0.05 1 1441 130 130 ILE HG12 H 1.12 0.05 1 1442 130 130 ILE HG13 H 1.56 0.05 1 1443 130 130 ILE HG2 H 0.82 0.05 1 1444 130 130 ILE C C 177.96 0.10 1 1445 130 130 ILE CA C 63.50 0.10 1 1446 130 130 ILE CB C 38.50 0.10 1 1447 130 130 ILE CD1 C 13.00 0.10 1 1448 130 130 ILE CG1 C 27.80 0.10 1 1449 130 130 ILE CG2 C 17.40 0.10 1 1450 130 130 ILE N N 127.90 0.10 1 1451 131 131 ASP H H 8.22 0.05 1 1452 131 131 ASP HA H 4.40 0.05 1 1453 131 131 ASP HB2 H 2.55 0.05 2 1454 131 131 ASP HB3 H 2.96 0.05 2 1455 131 131 ASP C C 175.85 0.10 1 1456 131 131 ASP CA C 53.80 0.10 1 1457 131 131 ASP CB C 39.90 0.10 1 1458 131 131 ASP N N 116.25 0.10 1 1459 132 132 GLY H H 7.52 0.05 1 1460 132 132 GLY HA2 H 3.70 0.05 1 1461 132 132 GLY HA3 H 3.90 0.05 1 1462 132 132 GLY C C 177.82 0.10 1 1463 132 132 GLY CA C 47.40 0.10 1 1464 132 132 GLY N N 108.17 0.10 1 1465 133 133 ASP H H 8.24 0.05 1 1466 133 133 ASP HA H 4.36 0.05 1 1467 133 133 ASP HB2 H 2.88 0.05 2 1468 133 133 ASP HB3 H 2.40 0.05 2 1469 133 133 ASP C C 178.29 0.10 1 1470 133 133 ASP CA C 53.80 0.10 1 1471 133 133 ASP CB C 40.30 0.10 1 1472 133 133 ASP N N 120.37 0.10 1 1473 134 134 GLY H H 10.14 0.05 1 1474 134 134 GLY HA2 H 3.30 0.05 1 1475 134 134 GLY HA3 H 3.93 0.05 1 1476 134 134 GLY C C 175.35 0.10 1 1477 134 134 GLY CA C 45.90 0.10 1 1478 134 134 GLY N N 112.15 0.10 1 1479 135 135 GLN H H 7.91 0.05 1 1480 135 135 GLN HA H 4.87 0.05 1 1481 135 135 GLN HB2 H 1.92 0.05 2 1482 135 135 GLN HB3 H 1.68 0.05 2 1483 135 135 GLN HE21 H 5.90 0.05 1 1484 135 135 GLN HE22 H 6.43 0.05 1 1485 135 135 GLN HG2 H 1.91 0.05 2 1486 135 135 GLN HG3 H 1.92 0.05 2 1487 135 135 GLN C C 177.62 0.10 1 1488 135 135 GLN CA C 53.30 0.10 1 1489 135 135 GLN CB C 33.00 0.10 1 1490 135 135 GLN CG C 33.30 0.10 1 1491 135 135 GLN N N 114.70 0.10 1 1492 135 135 GLN NE2 N 108.50 0.10 1 1493 136 136 VAL H H 9.07 0.05 1 1494 136 136 VAL HA H 5.11 0.05 1 1495 136 136 VAL HB H 2.30 0.05 1 1496 136 136 VAL HG1 H 0.99 0.05 1 1497 136 136 VAL HG2 H 1.03 0.05 1 1498 136 136 VAL C C 172.75 0.10 1 1499 136 136 VAL CA C 61.80 0.10 1 1500 136 136 VAL CB C 34.10 0.10 1 1501 136 136 VAL CG1 C 22.10 0.10 1 1502 136 136 VAL CG2 C 21.80 0.10 1 1503 136 136 VAL N N 124.90 0.10 1 1504 137 137 ASN H H 9.45 0.05 1 1505 137 137 ASN HA H 5.24 0.05 1 1506 137 137 ASN HB2 H 3.20 0.05 2 1507 137 137 ASN HB3 H 3.08 0.05 2 1508 137 137 ASN HD21 H 6.75 0.05 2 1509 137 137 ASN HD22 H 7.11 0.05 2 1510 137 137 ASN CA C 51.40 0.10 1 1511 137 137 ASN CB C 40.00 0.10 1 1512 137 137 ASN N N 128.84 0.10 1 1513 137 137 ASN ND2 N 108.00 0.10 1 1514 138 138 TYR H H 8.33 0.05 1 1515 138 138 TYR HA H 3.24 0.05 1 1516 138 138 TYR HB2 H 2.25 0.05 2 1517 138 138 TYR HB3 H 1.93 0.05 2 1518 138 138 TYR HD1 H 6.09 0.05 1 1519 138 138 TYR HD2 H 6.09 0.05 1 1520 138 138 TYR HE1 H 6.35 0.05 1 1521 138 138 TYR HE2 H 6.35 0.05 1 1522 138 138 TYR C C 180.03 0.10 1 1523 138 138 TYR CA C 62.40 0.10 1 1524 138 138 TYR CB C 38.00 0.10 1 1525 138 138 TYR CD1 C 132.40 0.10 1 1526 138 138 TYR CD2 C 132.40 0.10 1 1527 138 138 TYR CE1 C 117.90 0.10 1 1528 138 138 TYR CE2 C 117.90 0.10 1 1529 138 138 TYR N N 118.15 0.10 1 1530 139 139 GLU H H 7.99 0.05 1 1531 139 139 GLU HA H 3.52 0.05 1 1532 139 139 GLU HB2 H 1.82 0.05 2 1533 139 139 GLU HB3 H 1.95 0.05 2 1534 139 139 GLU HG2 H 2.24 0.05 2 1535 139 139 GLU HG3 H 2.17 0.05 2 1536 139 139 GLU C C 179.17 0.10 1 1537 139 139 GLU CA C 60.55 0.10 1 1538 139 139 GLU CB C 29.10 0.10 1 1539 139 139 GLU CG C 36.90 0.10 1 1540 139 139 GLU N N 118.10 0.10 1 1541 140 140 GLU H H 8.64 0.05 1 1542 140 140 GLU HA H 3.78 0.05 1 1543 140 140 GLU HB2 H 1.81 0.05 2 1544 140 140 GLU HB3 H 1.94 0.05 2 1545 140 140 GLU HG2 H 2.24 0.05 2 1546 140 140 GLU HG3 H 2.14 0.05 2 1547 140 140 GLU C C 181.44 0.10 1 1548 140 140 GLU CA C 58.80 0.10 1 1549 140 140 GLU CB C 29.20 0.10 1 1550 140 140 GLU CG C 36.80 0.10 1 1551 140 140 GLU N N 119.30 0.10 1 1552 141 141 PHE H H 8.47 0.05 1 1553 141 141 PHE HA H 3.38 0.05 1 1554 141 141 PHE HB2 H 3.21 0.05 2 1555 141 141 PHE HB3 H 2.88 0.05 2 1556 141 141 PHE HD1 H 6.60 0.05 1 1557 141 141 PHE HD2 H 6.60 0.05 1 1558 141 141 PHE HE1 H 7.02 0.05 1 1559 141 141 PHE HE2 H 7.02 0.05 1 1560 141 141 PHE HZ H 7.05 0.05 1 1561 141 141 PHE C C 178.98 0.10 1 1562 141 141 PHE CA C 61.90 0.10 1 1563 141 141 PHE CB C 40.20 0.10 1 1564 141 141 PHE CD1 C 131.90 0.10 1 1565 141 141 PHE CD2 C 131.90 0.10 1 1566 141 141 PHE CE1 C 131.70 0.10 1 1567 141 141 PHE CE2 C 131.70 0.10 1 1568 141 141 PHE CZ C 131.10 0.10 1 1569 141 141 PHE N N 123.64 0.10 1 1570 142 142 VAL H H 8.51 0.05 1 1571 142 142 VAL HA H 3.00 0.05 1 1572 142 142 VAL HB H 1.68 0.05 1 1573 142 142 VAL HG1 H 0.36 0.05 1 1574 142 142 VAL HG2 H 0.60 0.05 1 1575 142 142 VAL C C 176.54 0.10 1 1576 142 142 VAL CA C 66.90 0.10 1 1577 142 142 VAL CB C 31.45 0.10 1 1578 142 142 VAL CG1 C 23.20 0.10 1 1579 142 142 VAL CG2 C 21.40 0.10 1 1580 142 142 VAL N N 118.33 0.10 1 1581 143 143 GLN H H 7.52 0.05 1 1582 143 143 GLN HA H 3.75 0.05 1 1583 143 143 GLN HB2 H 1.91 0.05 2 1584 143 143 GLN HB3 H 1.91 0.05 2 1585 143 143 GLN HE21 H 6.66 0.05 1 1586 143 143 GLN HE22 H 7.32 0.05 1 1587 143 143 GLN HG2 H 2.25 0.05 2 1588 143 143 GLN HG3 H 2.25 0.05 2 1589 143 143 GLN C C 176.63 0.10 1 1590 143 143 GLN CA C 58.90 0.10 1 1591 143 143 GLN CB C 28.20 0.10 1 1592 143 143 GLN CG C 34.10 0.10 1 1593 143 143 GLN N N 118.10 0.10 1 1594 143 143 GLN NE2 N 111.70 0.10 1 1595 144 144 MET H H 7.25 0.05 1 1596 144 144 MET HA H 4.09 0.05 1 1597 144 144 MET HB2 H 1.37 0.05 2 1598 144 144 MET HB3 H 1.48 0.05 2 1599 144 144 MET HE H 0.59 0.05 1 1600 144 144 MET HG2 H 1.48 0.05 2 1601 144 144 MET HG3 H 1.65 0.05 2 1602 144 144 MET C C 179.34 0.10 1 1603 144 144 MET CA C 56.75 0.10 1 1604 144 144 MET CB C 30.80 0.10 1 1605 144 144 MET CE C 15.40 0.10 1 1606 144 144 MET CG C 33.90 0.10 1 1607 144 144 MET N N 117.30 0.10 1 1608 145 145 MET H H 7.46 0.05 1 1609 145 145 MET HA H 3.90 0.05 1 1610 145 145 MET HB2 H 1.50 0.05 2 1611 145 145 MET HB3 H 1.61 0.05 2 1612 145 145 MET HE H 1.16 0.05 1 1613 145 145 MET HG2 H 1.65 0.05 2 1614 145 145 MET HG3 H 1.97 0.05 2 1615 145 145 MET C C 178.11 0.10 1 1616 145 145 MET CA C 56.80 0.10 1 1617 145 145 MET CB C 31.80 0.10 1 1618 145 145 MET CE C 16.40 0.10 1 1619 145 145 MET CG C 30.60 0.10 1 1620 145 145 MET N N 114.35 0.10 1 1621 146 146 THR H H 7.56 0.05 1 1622 146 146 THR HA H 4.22 0.05 1 1623 146 146 THR HB H 4.14 0.05 1 1624 146 146 THR HG2 H 1.07 0.05 1 1625 146 146 THR C C 177.44 0.10 1 1626 146 146 THR CA C 62.65 0.10 1 1627 146 146 THR CB C 69.70 0.10 1 1628 146 146 THR CG2 C 21.40 0.10 1 1629 146 146 THR N N 109.35 0.10 1 1630 147 147 ALA H H 7.42 0.05 1 1631 147 147 ALA HA H 4.17 0.05 1 1632 147 147 ALA HB H 1.33 0.05 1 1633 147 147 ALA C C 177.48 0.10 1 1634 147 147 ALA CA C 52.90 0.10 1 1635 147 147 ALA CB C 19.20 0.10 1 1636 147 147 ALA N N 125.65 0.10 1 1637 148 148 LYS H H 7.41 0.05 1 1638 148 148 LYS HA H 3.60 0.05 1 1639 148 148 LYS HB2 H 1.44 0.05 2 1640 148 148 LYS HB3 H 1.50 0.05 2 1641 148 148 LYS HD2 H 1.33 0.05 2 1642 148 148 LYS HD3 H 1.56 0.05 2 1643 148 148 LYS HE2 H 2.88 0.05 1 1644 148 148 LYS HE3 H 2.88 0.05 1 1645 148 148 LYS HG2 H 1.26 0.05 2 1646 148 148 LYS HG3 H 1.15 0.05 2 1647 148 148 LYS C C 174.07 0.10 1 1648 148 148 LYS CA C 57.60 0.10 1 1649 148 148 LYS CB C 33.80 0.10 1 1650 148 148 LYS CD C 29.10 0.10 1 1651 148 148 LYS CE C 42.30 0.10 1 1652 148 148 LYS CG C 24.60 0.10 1 1653 148 148 LYS N N 124.60 0.10 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Felix stop_ loop_ _Experiment_label '3D HNCO' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'helical 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 1088 3 ARG H H 8.27 0.05 1 2 1088 3 ARG HA H 3.86 0.05 1 3 1088 3 ARG HB2 H 1.84 0.05 2 4 1088 3 ARG HB3 H 1.84 0.05 2 5 1088 3 ARG HD2 H 3.04 0.05 2 6 1088 3 ARG HD3 H 3.19 0.05 2 7 1088 3 ARG HG2 H 1.57 0.05 2 8 1088 3 ARG HG3 H 1.62 0.05 2 9 1088 3 ARG CA C 59.90 0.10 1 10 1088 3 ARG CB C 29.90 0.10 1 11 1088 3 ARG CD C 43.40 0.10 1 12 1088 3 ARG CG C 26.20 0.10 1 13 1088 3 ARG N N 117.30 0.10 1 14 1089 4 GLY H H 9.37 0.05 1 15 1089 4 GLY HA2 H 3.52 0.05 1 16 1089 4 GLY HA3 H 3.73 0.05 1 17 1089 4 GLY C C 176.65 0.10 1 18 1089 4 GLY CA C 47.20 0.10 1 19 1089 4 GLY N N 105.00 0.10 1 20 1090 5 GLN H H 6.98 0.05 1 21 1090 5 GLN HA H 3.83 0.05 1 22 1090 5 GLN HB2 H 1.66 0.05 2 23 1090 5 GLN HB3 H 1.66 0.05 2 24 1090 5 GLN HE21 H 6.79 0.05 1 25 1090 5 GLN HE22 H 7.26 0.05 1 26 1090 5 GLN HG2 H 2.26 0.05 2 27 1090 5 GLN HG3 H 2.05 0.05 2 28 1090 5 GLN C C 177.68 0.10 1 29 1090 5 GLN CA C 59.10 0.10 1 30 1090 5 GLN CB C 29.80 0.10 1 31 1090 5 GLN CG C 34.80 0.10 1 32 1090 5 GLN N N 117.35 0.10 1 33 1090 5 GLN NE2 N 110.80 0.10 1 34 1091 6 ILE H H 7.76 0.05 1 35 1091 6 ILE HA H 3.48 0.05 1 36 1091 6 ILE HB H 1.85 0.05 1 37 1091 6 ILE HD1 H 0.69 0.05 1 38 1091 6 ILE HG12 H 0.80 0.05 1 39 1091 6 ILE HG13 H 0.65 0.05 1 40 1091 6 ILE HG2 H 0.78 0.05 1 41 1091 6 ILE C C 175.07 0.10 1 42 1091 6 ILE CA C 65.60 0.10 1 43 1091 6 ILE CB C 38.00 0.10 1 44 1091 6 ILE CD1 C 13.10 0.10 1 45 1091 6 ILE CG1 C 25.60 0.10 1 46 1091 6 ILE CG2 C 16.50 0.10 1 47 1091 6 ILE N N 119.65 0.10 1 48 1092 7 LEU H H 7.83 0.05 1 49 1092 7 LEU HA H 3.82 0.05 1 50 1092 7 LEU HB2 H 1.36 0.05 2 51 1092 7 LEU HB3 H 1.22 0.05 2 52 1092 7 LEU HD1 H 0.66 0.05 1 53 1092 7 LEU HD2 H 0.61 0.05 1 54 1092 7 LEU HG H 1.61 0.05 1 55 1092 7 LEU C C 176.22 0.10 1 56 1092 7 LEU CA C 58.25 0.10 1 57 1092 7 LEU CB C 41.70 0.10 1 58 1092 7 LEU CD1 C 25.50 0.10 1 59 1092 7 LEU CD2 C 22.50 0.10 1 60 1092 7 LEU CG C 26.80 0.10 1 61 1092 7 LEU N N 119.20 0.10 1 62 1093 8 TRP H H 7.65 0.05 1 63 1093 8 TRP HA H 4.12 0.05 1 64 1093 8 TRP HB2 H 3.11 0.05 2 65 1093 8 TRP HB3 H 3.20 0.05 2 66 1093 8 TRP HD1 H 7.02 0.05 1 67 1093 8 TRP HE1 H 10.56 0.05 1 68 1093 8 TRP HE3 H 7.20 0.05 1 69 1093 8 TRP HH2 H 6.66 0.05 1 70 1093 8 TRP HZ2 H 6.90 0.05 1 71 1093 8 TRP HZ3 H 6.21 0.05 1 72 1093 8 TRP C C 178.49 0.10 1 73 1093 8 TRP CA C 61.10 0.10 1 74 1093 8 TRP CB C 30.00 0.10 1 75 1093 8 TRP CD1 C 126.90 0.10 1 76 1093 8 TRP CE3 C 119.60 0.10 1 77 1093 8 TRP CH2 C 122.60 0.10 1 78 1093 8 TRP CZ2 C 112.90 0.10 1 79 1093 8 TRP CZ3 C 121.10 0.10 1 80 1093 8 TRP N N 119.20 0.10 1 81 1093 8 TRP NE1 N 129.75 0.10 1 82 1094 9 PHE H H 8.40 0.05 1 83 1094 9 PHE HA H 4.39 0.05 1 84 1094 9 PHE HB2 H 3.11 0.05 2 85 1094 9 PHE HB3 H 3.20 0.05 2 86 1094 9 PHE HD1 H 7.09 0.05 1 87 1094 9 PHE HD2 H 7.09 0.05 1 88 1094 9 PHE HE1 H 7.20 0.05 1 89 1094 9 PHE HE2 H 7.20 0.05 1 90 1094 9 PHE HZ H 7.02 0.05 1 91 1094 9 PHE C C 178.84 0.10 1 92 1094 9 PHE CA C 59.70 0.10 1 93 1094 9 PHE CB C 37.00 0.10 1 94 1094 9 PHE CD1 C 130.20 0.10 1 95 1094 9 PHE CD2 C 130.20 0.10 1 96 1094 9 PHE CE1 C 130.40 0.10 1 97 1094 9 PHE CE2 C 130.40 0.10 1 98 1094 9 PHE N N 117.80 0.10 1 99 1095 10 ARG H H 8.36 0.05 1 100 1095 10 ARG HA H 4.14 0.05 1 101 1095 10 ARG HB2 H 1.90 0.05 2 102 1095 10 ARG HB3 H 1.79 0.05 2 103 1095 10 ARG HD2 H 2.95 0.05 2 104 1095 10 ARG HD3 H 3.12 0.05 2 105 1095 10 ARG HG2 H 1.45 0.05 2 106 1095 10 ARG HG3 H 1.68 0.05 2 107 1095 10 ARG C C 178.29 0.10 1 108 1095 10 ARG CA C 59.60 0.10 1 109 1095 10 ARG CB C 30.50 0.10 1 110 1095 10 ARG CD C 43.80 0.10 1 111 1095 10 ARG CG C 27.10 0.10 1 112 1095 10 ARG N N 120.80 0.10 1 113 1096 11 GLY H H 8.33 0.05 1 114 1096 11 GLY HA2 H 3.56 0.05 1 115 1096 11 GLY HA3 H 3.72 0.05 1 116 1096 11 GLY C C 178.01 0.10 1 117 1096 11 GLY CA C 47.20 0.10 1 118 1096 11 GLY N N 106.40 0.10 1 119 1097 12 LEU H H 9.09 0.05 1 120 1097 12 LEU HA H 4.15 0.05 1 121 1097 12 LEU HB2 H 1.62 0.05 2 122 1097 12 LEU HB3 H 1.88 0.05 2 123 1097 12 LEU HD1 H 0.72 0.05 1 124 1097 12 LEU HD2 H 0.85 0.05 1 125 1097 12 LEU HG H 1.96 0.05 1 126 1097 12 LEU C C 178.82 0.10 1 127 1097 12 LEU CA C 58.50 0.10 1 128 1097 12 LEU CB C 41.60 0.10 1 129 1097 12 LEU CD1 C 25.20 0.10 1 130 1097 12 LEU CD2 C 24.25 0.10 1 131 1097 12 LEU CG C 26.90 0.10 1 132 1097 12 LEU N N 120.90 0.10 1 133 1098 13 ASN H H 8.38 0.05 1 134 1098 13 ASN HA H 4.44 0.05 1 135 1098 13 ASN HB2 H 2.71 0.05 2 136 1098 13 ASN HB3 H 2.84 0.05 2 137 1098 13 ASN HD21 H 7.46 0.05 2 138 1098 13 ASN HD22 H 6.89 0.05 2 139 1098 13 ASN CA C 56.70 0.10 1 140 1098 13 ASN CB C 38.70 0.10 1 141 1098 13 ASN N N 116.90 0.10 1 142 1098 13 ASN ND2 N 113.70 0.10 1 143 1099 14 ARG H H 7.90 0.05 1 144 1099 14 ARG HA H 3.98 0.05 1 145 1099 14 ARG HB2 H 1.90 0.05 2 146 1099 14 ARG HB3 H 2.01 0.05 2 147 1099 14 ARG HD2 H 3.65 0.05 2 148 1099 14 ARG HD3 H 2.89 0.05 2 149 1099 14 ARG HG2 H 1.76 0.05 2 150 1099 14 ARG HG3 H 1.70 0.05 2 151 1099 14 ARG C C 178.36 0.10 1 152 1099 14 ARG CA C 60.20 0.10 1 153 1099 14 ARG CB C 32.60 0.10 1 154 1099 14 ARG CD C 45.00 0.10 1 155 1099 14 ARG CG C 29.20 0.10 1 156 1099 14 ARG N N 120.10 0.10 1 157 1100 15 ILE H H 8.23 0.05 1 158 1100 15 ILE HA H 3.84 0.05 1 159 1100 15 ILE HB H 2.06 0.05 1 160 1100 15 ILE HD1 H 0.47 0.05 1 161 1100 15 ILE HG12 H 1.42 0.05 1 162 1100 15 ILE HG13 H 1.26 0.05 1 163 1100 15 ILE HG2 H 0.92 0.05 1 164 1100 15 ILE C C 178.11 0.10 1 165 1100 15 ILE CA C 63.80 0.10 1 166 1100 15 ILE CB C 37.30 0.10 1 167 1100 15 ILE CD1 C 12.22 0.10 1 168 1100 15 ILE CG1 C 28.80 0.10 1 169 1100 15 ILE CG2 C 17.80 0.10 1 170 1100 15 ILE N N 120.35 0.10 1 171 1101 16 GLN H H 8.83 0.05 1 172 1101 16 GLN HA H 3.99 0.05 1 173 1101 16 GLN HB2 H 2.25 0.05 2 174 1101 16 GLN HB3 H 2.05 0.05 2 175 1101 16 GLN HE21 H 7.26 0.05 1 176 1101 16 GLN HE22 H 6.80 0.05 1 177 1101 16 GLN HG2 H 2.26 0.05 2 178 1101 16 GLN HG3 H 2.54 0.05 2 179 1101 16 GLN C C 177.86 0.10 1 180 1101 16 GLN CA C 60.00 0.10 1 181 1101 16 GLN CB C 28.80 0.10 1 182 1101 16 GLN CG C 34.90 0.10 1 183 1101 16 GLN N N 118.70 0.10 1 184 1101 16 GLN NE2 N 110.80 0.10 1 185 1102 17 THR H H 8.14 0.05 1 186 1102 17 THR HA H 3.89 0.05 1 187 1102 17 THR HB H 4.30 0.05 1 188 1102 17 THR HG2 H 1.33 0.05 1 189 1102 17 THR C C 177.47 0.10 1 190 1102 17 THR CA C 67.40 0.10 1 191 1102 17 THR CB C 70.30 0.10 1 192 1102 17 THR CG2 C 22.40 0.10 1 193 1102 17 THR N N 117.50 0.10 1 194 1103 18 GLN H H 8.32 0.05 1 195 1103 18 GLN HA H 4.10 0.05 1 196 1103 18 GLN HB2 H 1.91 0.05 2 197 1103 18 GLN HB3 H 2.24 0.05 2 198 1103 18 GLN HE21 H 7.43 0.05 1 199 1103 18 GLN HE22 H 6.91 0.05 1 200 1103 18 GLN HG2 H 2.70 0.05 2 201 1103 18 GLN HG3 H 2.83 0.05 2 202 1103 18 GLN C C 178.89 0.10 1 203 1103 18 GLN CA C 60.60 0.10 1 204 1103 18 GLN CB C 30.50 0.10 1 205 1103 18 GLN CG C 38.70 0.10 1 206 1103 18 GLN N N 120.65 0.10 1 207 1103 18 GLN NE2 N 113.00 0.10 1 208 1104 19 ILE H H 8.69 0.05 1 209 1104 19 ILE HA H 3.47 0.05 1 210 1104 19 ILE HB H 1.91 0.05 1 211 1104 19 ILE HD1 H 0.78 0.05 1 212 1104 19 ILE HG12 H 1.01 0.05 1 213 1104 19 ILE HG13 H 1.65 0.05 1 214 1104 19 ILE HG2 H 0.86 0.05 1 215 1104 19 ILE C C 175.23 0.10 1 216 1104 19 ILE CA C 66.15 0.10 1 217 1104 19 ILE CB C 38.30 0.10 1 218 1104 19 ILE CD1 C 14.00 0.10 1 219 1104 19 ILE CG1 C 29.60 0.10 1 220 1104 19 ILE CG2 C 16.90 0.10 1 221 1104 19 ILE N N 119.40 0.10 1 222 1105 20 LYS H H 7.95 0.05 1 223 1105 20 LYS HA H 3.90 0.05 1 224 1105 20 LYS HB2 H 2.00 0.05 2 225 1105 20 LYS HB3 H 1.90 0.05 2 226 1105 20 LYS HD2 H 1.41 0.05 2 227 1105 20 LYS HD3 H 1.29 0.05 2 228 1105 20 LYS HE2 H 2.83 0.05 1 229 1105 20 LYS HE3 H 2.83 0.05 1 230 1105 20 LYS HG2 H 1.58 0.05 2 231 1105 20 LYS HG3 H 1.37 0.05 2 232 1105 20 LYS C C 177.66 0.10 1 233 1105 20 LYS CA C 60.05 0.10 1 234 1105 20 LYS CB C 32.70 0.10 1 235 1105 20 LYS CD C 28.80 0.10 1 236 1105 20 LYS CE C 41.80 0.10 1 237 1105 20 LYS CG C 24.80 0.10 1 238 1105 20 LYS N N 120.28 0.10 1 239 1106 21 VAL H H 8.28 0.05 1 240 1106 21 VAL HA H 3.43 0.05 1 241 1106 21 VAL HB H 2.27 0.05 1 242 1106 21 VAL HG1 H 1.15 0.05 1 243 1106 21 VAL HG2 H 0.24 0.05 1 244 1106 21 VAL C C 177.66 0.10 1 245 1106 21 VAL CA C 65.90 0.10 1 246 1106 21 VAL CB C 31.40 0.10 1 247 1106 21 VAL CG1 C 22.20 0.10 1 248 1106 21 VAL CG2 C 22.60 0.10 1 249 1106 21 VAL N N 120.66 0.10 1 250 1107 22 VAL H H 8.42 0.05 1 251 1107 22 VAL HA H 3.58 0.05 1 252 1107 22 VAL HB H 2.23 0.05 1 253 1107 22 VAL HG1 H 1.00 0.05 1 254 1107 22 VAL HG2 H 1.12 0.05 1 255 1107 22 VAL C C 178.93 0.10 1 256 1107 22 VAL CA C 68.39 0.10 1 257 1107 22 VAL CB C 31.20 0.10 1 258 1107 22 VAL CG1 C 21.90 0.10 1 259 1107 22 VAL CG2 C 24.10 0.10 1 260 1107 22 VAL N N 119.99 0.10 1 261 1108 23 LYS H H 8.30 0.05 1 262 1108 23 LYS HA H 4.05 0.05 1 263 1108 23 LYS HB2 H 2.02 0.05 2 264 1108 23 LYS HB3 H 1.88 0.05 2 265 1108 23 LYS HD2 H 1.64 0.05 2 266 1108 23 LYS HD3 H 1.57 0.05 2 267 1108 23 LYS HE2 H 2.90 0.05 1 268 1108 23 LYS HE3 H 2.90 0.05 1 269 1108 23 LYS HG2 H 1.38 0.05 2 270 1108 23 LYS HG3 H 1.38 0.05 2 271 1108 23 LYS C C 177.23 0.10 1 272 1108 23 LYS CA C 59.98 0.10 1 273 1108 23 LYS CB C 32.40 0.10 1 274 1108 23 LYS CD C 29.30 0.10 1 275 1108 23 LYS CE C 41.70 0.10 1 276 1108 23 LYS CG C 25.30 0.10 1 277 1108 23 LYS N N 119.29 0.10 1 278 1109 24 ALA H H 7.69 0.05 1 279 1109 24 ALA HA H 3.90 0.05 1 280 1109 24 ALA HB H 1.17 0.05 1 281 1109 24 ALA C C 178.20 0.10 1 282 1109 24 ALA CA C 54.95 0.10 1 283 1109 24 ALA CB C 22.00 0.10 1 284 1109 24 ALA N N 123.91 0.10 1 285 1110 25 PHE H H 7.92 0.05 1 286 1110 25 PHE HA H 4.12 0.05 1 287 1110 25 PHE HB2 H 2.95 0.05 2 288 1110 25 PHE HB3 H 3.92 0.05 2 289 1110 25 PHE HD1 H 7.09 0.05 1 290 1110 25 PHE HD2 H 7.09 0.05 1 291 1110 25 PHE HE1 H 6.66 0.05 1 292 1110 25 PHE HE2 H 6.66 0.05 1 293 1110 25 PHE HZ H 6.65 0.05 1 294 1110 25 PHE C C 178.84 0.10 1 295 1110 25 PHE CA C 61.26 0.10 1 296 1110 25 PHE CB C 40.20 0.10 1 297 1110 25 PHE CD1 C 132.50 0.10 1 298 1110 25 PHE CD2 C 132.50 0.10 1 299 1110 25 PHE CE1 C 130.10 0.10 1 300 1110 25 PHE CE2 C 130.10 0.10 1 301 1110 25 PHE CZ C 126.80 0.10 1 302 1110 25 PHE N N 118.20 0.10 1 303 1111 26 HIS H H 7.96 0.05 1 304 1111 26 HIS HA H 4.53 0.05 1 305 1111 26 HIS HB2 H 3.21 0.05 2 306 1111 26 HIS HB3 H 3.11 0.05 2 307 1111 26 HIS HD1 H 9.08 0.05 1 308 1111 26 HIS HD2 H 7.04 0.05 1 309 1111 26 HIS HE1 H 7.84 0.05 1 310 1111 26 HIS C C 178.71 0.10 1 311 1111 26 HIS CA C 57.20 0.10 1 312 1111 26 HIS CB C 30.20 0.10 1 313 1111 26 HIS CD2 C 120.80 0.10 1 314 1111 26 HIS CE1 C 137.10 0.10 1 315 1111 26 HIS N N 117.76 0.10 1 316 1111 26 HIS ND1 N 124.70 0.10 1 317 1112 27 SER H H 7.98 0.05 1 318 1112 27 SER HA H 4.34 0.05 1 319 1112 27 SER HB2 H 3.83 0.05 2 320 1112 27 SER HB3 H 3.83 0.05 2 321 1112 27 SER C C 177.23 0.10 1 322 1112 27 SER CA C 58.57 0.10 1 323 1112 27 SER CB C 63.80 0.10 1 324 1112 27 SER N N 116.97 0.10 1 325 1113 28 SER H H 7.86 0.05 1 326 1113 28 SER HA H 4.17 0.05 1 327 1113 28 SER HB2 H 3.74 0.05 2 328 1113 28 SER HB3 H 3.74 0.05 2 329 1113 28 SER C C 175.00 0.10 1 330 1113 28 SER CA C 58.30 0.10 1 331 1113 28 SER CB C 64.40 0.10 1 332 1113 28 SER N N 124.00 0.10 1 stop_ save_