data_16764 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HALOTHANE BINDS TO DRUGGABLE SITES IN CALCIUM-CALMODULIN: Solution Structure of halothane-CaM N-terminal domain ; _BMRB_accession_number 16764 _BMRB_flat_file_name bmr16764.str _Entry_type original _Submission_date 2010-03-04 _Accession_date 2010-03-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The mechanism(s) of volatile anesthetic effects are poorly understood. We examined whether VA binding to druggable sites in calmodulin would effect [Ca2+]4-CaM dependent activity of enzymes. We used high resolution NMR spectroscopy to determine the structure of the halothane [Ca2+]4-CaM complex, determining that the halothane molecules bind in the druggable sites. We used fluorescence assays to determine that VA mediate [Ca2+]4-CaM activation of smMLCK, but not the kd of [Ca2+]4-CaM binding to skMLCK. These results suggest that VA do not mediate [Ca2+]4-CaM dependent MLCK activity via direct interactions with druggable sites on [Ca2+]4-CaM. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Juranic N. . . 2 Macura S. . . 3 Simeonov M. V. . 4 Jones K. A. . 5 Penheiter A. R. . 6 Hock T J. . 7 Streiff J H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 862 "13C chemical shifts" 621 "15N chemical shifts" 158 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Halothane Binds to Druggable Sites in [Ca2+]4-CaM, but Does Not Inhibit [Ca2+]4-CaM Activation of Kinase' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Juranic N. . . 2 Macura S. . . 3 Simeonov M. V. . 4 Jones K. A. . 5 Penheiter A. R. . 6 Hock T J. . 7 Streiff J H. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword calmodulin 'volatile anesthetic' halothane nmr protein stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CALMODULIN _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CALMODULIN $CALMODULIN 'CALCIUM ION_1' $CA 'CALCIUM ION_2' $CA Halothane_1 $HAL Halothane_2 $HAL stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CALMODULIN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CALMODULIN _Molecular_mass 8454.412 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 150 _Mol_residue_sequence ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAKXX ; 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 149 HAL 150 HAL 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 98.67 148 100.00 100.00 5.06e-100 BMRB 15185 calmodulin 98.67 148 100.00 100.00 5.06e-100 BMRB 15186 calmodulin 98.67 148 100.00 100.00 5.06e-100 BMRB 15187 calmodulin 98.67 148 100.00 100.00 5.06e-100 BMRB 15188 calmodulin 98.67 148 99.32 100.00 1.01e-99 BMRB 15191 Calmodulin 98.67 148 100.00 100.00 5.06e-100 BMRB 15470 calmodulin 98.67 148 99.32 100.00 2.07e-99 BMRB 15624 Calmodulin 98.67 148 100.00 100.00 5.06e-100 BMRB 15650 calmodulin 98.67 148 99.32 100.00 3.42e-99 BMRB 15852 calmodulin 98.67 148 99.32 100.00 3.42e-99 BMRB 1634 calmodulin 98.67 148 97.30 99.32 2.62e-97 BMRB 16418 apoCaM 98.67 148 100.00 100.00 5.06e-100 BMRB 16465 entity_1 98.67 148 100.00 100.00 5.06e-100 BMRB 1648 calmodulin 98.67 148 97.30 99.32 2.62e-97 BMRB 17264 calmodulin 98.67 148 100.00 100.00 5.06e-100 BMRB 17360 entity_1 98.67 148 100.00 100.00 5.06e-100 BMRB 17771 Calmodulin 98.67 148 100.00 100.00 5.06e-100 BMRB 17807 Calmodulin 98.00 147 100.00 100.00 2.63e-99 BMRB 18027 CaM 98.67 148 100.00 100.00 5.06e-100 BMRB 18028 CaM 98.67 148 100.00 100.00 5.06e-100 BMRB 18556 Calmodulin 98.67 148 98.65 99.32 2.73e-98 BMRB 19036 calmodulin 98.67 148 100.00 100.00 5.06e-100 BMRB 19238 Calmodulin_prototypical_calcium_sensor 98.67 148 100.00 100.00 5.06e-100 BMRB 19586 entity_1 98.67 148 100.00 100.00 5.06e-100 BMRB 19604 calmodulin 98.67 148 100.00 100.00 5.06e-100 BMRB 25253 CaM 98.67 148 98.65 99.32 1.26e-97 BMRB 25257 CaM 98.67 148 98.65 99.32 1.26e-97 BMRB 26503 Calmodulin 98.67 148 100.00 100.00 5.06e-100 BMRB 26626 CaM 98.67 148 100.00 100.00 5.06e-100 BMRB 26627 CaM 98.67 148 100.00 100.00 5.06e-100 BMRB 4056 calmodulin 98.67 148 100.00 100.00 5.06e-100 BMRB 4270 calmodulin 98.67 148 100.00 100.00 5.06e-100 BMRB 4284 Calmodulin 98.67 148 100.00 100.00 5.06e-100 BMRB 4310 calmodulin 98.67 148 100.00 100.00 5.06e-100 PDB 1A29 "Calmodulin Complexed With Trifluoperazine (1:2 Complex)" 98.67 148 100.00 100.00 5.06e-100 PDB 1CFC "Calcium-Free Calmodulin" 98.67 148 100.00 100.00 5.06e-100 PDB 1CFD "Calcium-Free Calmodulin" 98.67 148 100.00 100.00 5.06e-100 PDB 1CFF "Nmr Solution Structure Of A Complex Of Calmodulin With A Binding Peptide Of The Ca2+-Pump" 98.67 148 100.00 100.00 5.06e-100 PDB 1CKK "CalmodulinRAT CA2+CALMODULIN DEPENDENT PROTEIN KINASE Fragment" 98.67 148 100.00 100.00 5.06e-100 PDB 1CLL "Calmodulin Structure Refined At 1.7 Angstroms Resolution" 98.67 148 100.00 100.00 5.06e-100 PDB 1CM1 "Motions Of Calmodulin-Single-Conformer Refinement" 98.67 148 100.00 100.00 5.06e-100 PDB 1CM4 "Motions Of Calmodulin-four-conformer Refinement" 98.67 148 100.00 100.00 5.06e-100 PDB 1CTR "Drug Binding By Calmodulin: Crystal Structure Of A Calmodulin-Trifluoperazine Complex" 98.67 148 100.00 100.00 5.06e-100 PDB 1DMO "Calmodulin, Nmr, 30 Structures" 98.67 148 99.32 100.00 2.07e-99 PDB 1G4Y "1.60 A Crystal Structure Of The Gating Domain From Small Conductance Potassium Channel Complexed With Calcium-Calmodulin" 98.67 148 100.00 100.00 5.06e-100 PDB 1IQ5 "CalmodulinNEMATODE CA2+CALMODULIN DEPENDENT KINASE KINASE Fragment" 98.67 149 100.00 100.00 5.29e-100 PDB 1IWQ "Crystal Structure Of Marcks Calmodulin Binding Domain Peptide Complexed With Ca2+CALMODULIN" 98.67 148 100.00 100.00 5.06e-100 PDB 1K90 "Crystal Structure Of The Adenylyl Cyclase Domain Of Anthrax Edema Factor (Ef) In Complex With Calmodulin And 3' Deoxy-Atp" 98.67 148 100.00 100.00 5.06e-100 PDB 1K93 "Crystal Structure Of The Adenylyl Cyclase Domain Of Anthrax Edema Factor (Ef) In Complex With Calmodulin" 96.00 144 100.00 100.00 4.55e-97 PDB 1L7Z "Crystal Structure Of Ca2+/calmodulin Complexed With Myristoylated Cap-23/nap-22 Peptide" 98.67 148 100.00 100.00 5.06e-100 PDB 1LIN "Calmodulin Complexed With Trifluoperazine (1:4 Complex)" 98.67 148 100.00 100.00 5.06e-100 PDB 1LVC "Crystal Structure Of The Adenylyl Cyclase Domain Of Anthrax Edema Factor (Ef) In Complex With Calmodulin And 2' Deoxy, 3' Anthr" 98.67 149 100.00 100.00 5.29e-100 PDB 1MUX "Solution Nmr Structure Of CalmodulinW-7 Complex: The Basis Of Diversity In Molecular Recognition, 30 Structures" 98.67 148 100.00 100.00 5.06e-100 PDB 1MXE "Structure Of The Complex Of Calmodulin With The Target Sequence Of Camki" 98.67 148 97.97 99.32 6.98e-98 PDB 1NWD "Solution Structure Of Ca2+CALMODULIN BOUND TO THE C- Terminal Domain Of Petunia Glutamate Decarboxylase" 98.67 148 100.00 100.00 5.06e-100 PDB 1OOJ "Structural Genomics Of Caenorhabditis Elegans : Calmodulin" 98.67 149 97.97 98.65 1.32e-97 PDB 1PRW "Crystal Structure Of Bovine Brain Ca++ Calmodulin In A Compact Form" 98.67 149 99.32 99.32 4.40e-99 PDB 1QIV "Calmodulin Complexed With N-(3,3,-Diphenylpropyl)-N'-[1-R-( 3,4-Bis-Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd), 1:2 Complex" 98.67 148 100.00 100.00 5.06e-100 PDB 1QIW "Calmodulin Complexed With N-(3,3,-Diphenylpropyl)-N'-[1-R-( 3,4-Bis-Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd)" 98.67 148 100.00 100.00 5.06e-100 PDB 1QX5 "Crystal Structure Of Apocalmodulin" 98.67 148 100.00 100.00 5.06e-100 PDB 1S26 "Structure Of Anthrax Edema Factor-calmodulin-alpha,beta- Methyleneadenosine 5'-triphosphate Complex Reveals An Alternative Mode" 98.67 148 100.00 100.00 5.06e-100 PDB 1SK6 "Crystal Structure Of The Adenylyl Cyclase Domain Of Anthrax Edema Factor (Ef) In Complex With Calmodulin, 3',5' Cyclic Amp (Cam" 98.67 148 100.00 100.00 5.06e-100 PDB 1SY9 "Structure Of Calmodulin Complexed With A Fragment Of The Olfactory Cng Channel" 98.67 148 100.00 100.00 5.06e-100 PDB 1UP5 "Chicken Calmodulin" 98.67 148 99.32 99.32 4.26e-99 PDB 1WRZ "Calmodulin Complexed With A Peptide From A Human Death-Associated Protein Kinase" 98.67 149 100.00 100.00 5.29e-100 PDB 1X02 "Solution Structure Of Stereo Array Isotope Labeled (Sail) Calmodulin" 98.67 148 100.00 100.00 5.06e-100 PDB 1XA5 "Structure Of Calmodulin In Complex With Kar-2, A Bis-Indol Alkaloid" 98.67 148 100.00 100.00 5.06e-100 PDB 1XFU "Crystal Structure Of Anthrax Edema Factor (ef) Truncation Mutant, Ef-delta 64 In Complex With Calmodulin" 98.67 149 99.32 100.00 1.25e-99 PDB 1XFV "Crystal Structure Of Anthrax Edema Factor (Ef) In Complex With Calmodulin And 3' Deoxy-Atp" 98.67 149 99.32 100.00 1.25e-99 PDB 1XFW "Crystal Structure Of Anthrax Edema Factor (Ef) In Complex With Calmodulin And 3'5' Cyclic Amp (Camp)" 98.67 149 99.32 100.00 1.25e-99 PDB 1XFY "Crystal Structure Of Anthrax Edema Factor (Ef) In Complex With Calmodulin" 98.67 149 99.32 100.00 1.25e-99 PDB 1XFZ "Crystal Structure Of Anthrax Edema Factor (ef) In Complex With Calmodulin In The Presence Of 1 Millimolar Exogenously Added Cal" 98.67 149 99.32 100.00 1.25e-99 PDB 1Y0V "Crystal Structure Of Anthrax Edema Factor (Ef) In Complex With Calmodulin And Pyrophosphate" 96.00 146 100.00 100.00 3.91e-97 PDB 1YR5 "1.7-A Structure Of Calmodulin Bound To A Peptide From Dap Kinase" 98.67 148 100.00 100.00 5.06e-100 PDB 2BBM "Solution Structure Of A Calmodulin-Target Peptide Complex By Multidimensional Nmr" 98.67 148 97.97 99.32 6.98e-98 PDB 2BBN "Solution Structure Of A Calmodulin-Target Peptide Complex By Multidimensional Nmr" 98.67 148 97.97 99.32 6.98e-98 PDB 2BCX "Crystal Structure Of Calmodulin In Complex With A Ryanodine Receptor Peptide" 98.67 148 100.00 100.00 5.06e-100 PDB 2BKH "Myosin Vi Nucleotide-Free (Mdinsert2) Crystal Structure" 98.67 149 97.97 99.32 5.31e-98 PDB 2BKI "Myosin Vi Nucleotide-free (mdinsert2-iq) Crystal Structure" 98.67 149 100.00 100.00 5.29e-100 PDB 2DFS "3-D Structure Of Myosin-V Inhibited State" 98.67 148 100.00 100.00 5.06e-100 PDB 2F2O "Structure Of Calmodulin Bound To A Calcineurin Peptide: A New Way Of Making An Old Binding Mode" 98.67 179 100.00 100.00 8.15e-100 PDB 2F2P "Structure Of Calmodulin Bound To A Calcineurin Peptide: A New Way Of Making An Old Binding Mode" 98.67 179 100.00 100.00 8.15e-100 PDB 2F3Y "CalmodulinIQ DOMAIN COMPLEX" 98.67 148 100.00 100.00 5.06e-100 PDB 2F3Z "CalmodulinIQ-Aa Domain Complex" 98.67 148 100.00 100.00 5.06e-100 PDB 2FOT "Crystal Structure Of The Complex Between Calmodulin And Alphaii-Spectrin" 98.67 148 100.00 100.00 5.06e-100 PDB 2HQW "Crystal Structure Of Ca2+CALMODULIN BOUND TO NMDA RECEPTOR NR1C1 Peptide" 98.67 148 100.00 100.00 5.06e-100 PDB 2JZI "Structure Of Calmodulin Complexed With The Calmodulin Binding Domain Of Calcineurin" 98.67 148 100.00 100.00 5.06e-100 PDB 2K0E "A Coupled Equilibrium Shift Mechanism In Calmodulin- Mediated Signal Transduction" 98.67 148 100.00 100.00 5.06e-100 PDB 2K0F "Calmodulin Complexed With Calmodulin-Binding Peptide From Smooth Muscle Myosin Light Chain Kinase" 98.67 148 100.00 100.00 5.06e-100 PDB 2K0J "Solution Structure Of Cam Complexed To Drp1p" 98.67 148 99.32 100.00 3.42e-99 PDB 2K61 "Solution Structure Of Cam Complexed To Dapk Peptide" 98.67 148 99.32 100.00 3.42e-99 PDB 2KDU "Structural Basis Of The Munc13-1CA2+-Calmodulin Interaction: A Novel 1-26 Calmodulin Binding Motif With A Bipartite Binding Mod" 98.67 148 100.00 100.00 5.06e-100 PDB 2KNE "Calmodulin Wraps Around Its Binding Domain In The Plasma Membrane Ca2+ Pump Anchored By A Novel 18-1 Motif" 98.67 148 100.00 100.00 5.06e-100 PDB 2L53 "Solution Nmr Structure Of Apo-Calmodulin In Complex With The Iq Motif Of Human Cardiac Sodium Channel Nav1.5" 98.67 148 100.00 100.00 5.06e-100 PDB 2L7L "Solution Structure Of Ca2+CALMODULIN COMPLEXED WITH A PEPTIDE Representing The Calmodulin-Binding Domain Of Calmodulin Kinase I" 98.67 148 100.00 100.00 5.06e-100 PDB 2LGF "Solution Structure Of Ca2+CALMODULIN COMPLEXED WITH A PEPTIDE Representing The Calmodulin-Binding Domain Of L-Selectin" 97.33 146 100.00 100.00 1.10e-98 PDB 2LL6 "Solution Nmr Structure Of Cam Bound To Inos Cam Binding Domain Peptide" 98.67 148 100.00 100.00 5.06e-100 PDB 2LL7 "Solution Nmr Structure Of Cam Bound To The Enos Cam Binding Domain Peptide" 98.67 148 100.00 100.00 5.06e-100 PDB 2LV6 "The Complex Between Ca-calmodulin And Skeletal Muscle Myosin Light Chain Kinase From Combination Of Nmr And Aqueous And Contras" 98.67 148 98.65 99.32 2.73e-98 PDB 2M0J "3d Structure Of Calmodulin And Calmodulin Binding Domain Of Olfactory Cyclic Nucleotide-gated Ion Channel Complex" 98.67 148 100.00 100.00 5.06e-100 PDB 2M0K "3d Structure Of Calmodulin And Calmodulin Binding Domain Of Rat Olfactory Cyclic Nucleotide-gated Ion Channel" 98.67 148 100.00 100.00 5.06e-100 PDB 2M55 "Nmr Structure Of The Complex Of An N-terminally Acetylated Alpha- Synuclein Peptide With Calmodulin" 98.67 148 100.00 100.00 5.06e-100 PDB 2MG5 "Solution Structure Of Calmodulin Bound To The Target Peptide Of Endothelial Nitrogen Oxide Synthase Phosphorylated At Thr495" 98.67 148 100.00 100.00 5.06e-100 PDB 2MGU "Structure Of The Complex Between Calmodulin And The Binding Domain Of Hiv-1 Matrix Protein" 98.67 148 100.00 100.00 5.06e-100 PDB 2O5G "Calmodulin-Smooth Muscle Light Chain Kinase Peptide Complex" 98.67 148 100.00 100.00 5.06e-100 PDB 2O60 "Calmodulin Bound To Peptide From Neuronal Nitric Oxide Synthase" 98.67 148 100.00 100.00 5.06e-100 PDB 2R28 "The Complex Structure Of Calmodulin Bound To A Calcineurin Peptide" 98.67 149 100.00 100.00 5.29e-100 PDB 2V01 "Recombinant Vertebrate Calmodulin Complexed With Pb" 98.67 149 100.00 100.00 5.29e-100 PDB 2V02 "Recombinant Vertebrate Calmodulin Complexed With Ba" 98.67 149 100.00 100.00 5.29e-100 PDB 2VAS "Myosin Vi (Md-Insert2-Cam, Delta-Insert1) Post-Rigor State" 98.67 149 97.97 99.32 5.31e-98 PDB 2VAY "Calmodulin Complexed With Cav1.1 Iq Peptide" 97.33 146 100.00 100.00 1.10e-98 PDB 2VB6 "Myosin Vi (Md-Insert2-Cam, Delta Insert1) Post-Rigor State ( Crystal Form 2)" 98.67 149 97.30 99.32 1.29e-97 PDB 2W73 "High-Resolution Structure Of The Complex Between Calmodulin And A Peptide From Calcineurin A" 98.67 149 100.00 100.00 5.29e-100 PDB 2WEL "Crystal Structure Of Su6656-Bound CalciumCALMODULIN- Dependent Protein Kinase Ii Delta In Complex With Calmodulin" 98.67 150 100.00 100.00 4.90e-100 PDB 2X0G "X-ray Structure Of A Dap-kinase Calmodulin Complex" 98.67 148 100.00 100.00 5.06e-100 PDB 2X51 "M6 Delta Insert1" 98.67 149 97.97 99.32 5.31e-98 PDB 2Y4V "Crystal Structure Of Human Calmodulin In Complex With A Dap Kinase-1 Mutant (W305y) Peptide" 98.67 149 100.00 100.00 5.29e-100 PDB 2YGG "Complex Of Cambr And Cam" 98.67 150 100.00 100.00 5.78e-100 PDB 3BXK "Crystal Structure Of The PQ-Type Calcium Channel (Cav2.1) Iq Domain And Ca2+calmodulin Complex" 98.67 148 100.00 100.00 5.06e-100 PDB 3BXL "Crystal Structure Of The R-Type Calcium Channel (Cav2.3) Iq Domain And Ca2+calmodulin Complex" 98.67 148 100.00 100.00 5.06e-100 PDB 3BYA "Structure Of A Calmodulin Complex" 98.67 148 100.00 100.00 5.06e-100 PDB 3CLN "Structure Of Calmodulin Refined At 2.2 Angstroms Resolution" 98.67 148 99.32 100.00 2.07e-99 PDB 3DVE "Crystal Structure Of Ca2+CAM-Cav2.2 Iq Domain Complex" 98.67 148 100.00 100.00 5.06e-100 PDB 3DVJ "Crystal Structure Of Ca2+CAM-Cav2.2 Iq Domain (Without Cloning Artifact, Hm To Tv) Complex" 98.67 148 100.00 100.00 5.06e-100 PDB 3DVK "Crystal Structure Of Ca2+CAM-Cav2.3 Iq Domain Complex" 98.67 148 100.00 100.00 5.06e-100 PDB 3DVM "Crystal Structure Of Ca2+CAM-Cav2.1 Iq Domain Complex" 98.67 148 100.00 100.00 5.06e-100 PDB 3EK4 "Calcium-saturated Gcamp2 Monomer" 98.00 449 100.00 100.00 9.68e-96 PDB 3EK7 "Calcium-Saturated Gcamp2 Dimer" 98.00 449 100.00 100.00 9.68e-96 PDB 3EK8 "Calcium-Saturated Gcamp2 T116vG87R MUTANT MONOMER" 98.00 449 100.00 100.00 1.37e-95 PDB 3EKH "Calcium-Saturated Gcamp2 T116vK378W MUTANT MONOMER" 98.00 449 99.32 99.32 9.37e-95 PDB 3EVU "Crystal Structure Of Calcium Bound Dimeric Gcamp2, (#1)" 98.00 449 100.00 100.00 9.68e-96 PDB 3EVV "Crystal Structure Of Calcium Bound Dimeric Gcamp2 (#2)" 98.00 449 100.00 100.00 9.68e-96 PDB 3EWT "Crystal Structure Of Calmodulin Complexed With A Peptide" 98.67 154 100.00 100.00 2.12e-100 PDB 3EWV "Crystal Structure Of Calmodulin Complexed With A Peptide" 98.67 154 100.00 100.00 2.12e-100 PDB 3G43 "Crystal Structure Of The Calmodulin-Bound Cav1.2 C-Terminal Regulatory Domain Dimer" 98.67 148 100.00 100.00 5.06e-100 PDB 3GN4 "Myosin Lever Arm" 98.67 149 97.97 99.32 5.31e-98 PDB 3GOF "Calmodulin Bound To Peptide From Macrophage Nitric Oxide Synthase" 98.67 148 100.00 100.00 5.06e-100 PDB 3HR4 "Human Inos Reductase And Calmodulin Complex" 98.67 149 100.00 100.00 5.29e-100 PDB 3IF7 "Structure Of Calmodulin Complexed With Its First Endogenous Inhibitor, Sphingosylphosphorylcholine" 98.67 148 100.00 100.00 5.06e-100 PDB 3J41 "Pseudo-atomic Model Of The Aquaporin-0/calmodulin Complex Derived From Electron Microscopy" 98.67 149 100.00 100.00 5.29e-100 PDB 3L9I "Myosin Vi Nucleotide-Free (Mdinsert2) L310g Mutant Crystal Structure" 98.67 149 97.97 99.32 5.31e-98 PDB 3O77 "The Structure Of Ca2+ Sensor (Case-16)" 98.00 415 100.00 100.00 4.35e-96 PDB 3O78 "The Structure Of Ca2+ Sensor (Case-12)" 98.00 415 100.00 100.00 4.79e-96 PDB 3OXQ "Crystal Structure Of Ca2+CAM-Cav1.2 Pre-IqIQ DOMAIN COMPLEX" 98.67 149 100.00 100.00 5.29e-100 PDB 3SG2 "Crystal Structure Of Gcamp2-t116v,d381y" 98.00 449 99.32 99.32 1.38e-94 PDB 3SG3 "Crystal Structure Of Gcamp3-d380y" 98.00 449 98.64 99.32 1.75e-93 PDB 3SG4 "Crystal Structure Of Gcamp3-d380y, Lp(linker 2)" 98.67 448 97.97 98.65 1.20e-93 PDB 3SG5 "Crystal Structure Of Dimeric Gcamp3-d380y, Qp(linker 1), Lp(linker 2)" 98.67 448 97.97 98.65 9.92e-94 PDB 3SG6 "Crystal Structure Of Dimeric Gcamp2-lia(linker 1)" 98.00 450 100.00 100.00 1.24e-95 PDB 3SG7 "Crystal Structure Of Gcamp3-kf(linker 1)" 98.00 448 99.32 100.00 8.26e-95 PDB 3SJQ "Crystal Structure Of A Small Conductance Potassium Channel Splice Variant Complexed With Calcium-Calmodulin" 98.67 149 100.00 100.00 5.29e-100 PDB 3SUI "Crystal Structure Of Ca2+-Calmodulin In Complex With A Trpv1 C- Terminal Peptide" 98.67 149 100.00 100.00 5.29e-100 PDB 3U0K "Crystal Structure Of The Genetically Encoded Calcium Indicator Rcamp" 98.00 440 98.64 99.32 2.96e-94 PDB 3WFN "Crystal Structure Of Nav1.6 Iq Motif In Complex With Apo-cam" 98.67 182 100.00 100.00 6.09e-100 PDB 4ANJ "Myosin Vi (Mdinsert2-Gfp Fusion) Pre-Powerstroke State (Mg.Adp.Alf4)" 98.67 149 97.97 99.32 5.31e-98 PDB 4BW7 "Calmodulin In Complex With Strontium" 98.67 149 100.00 100.00 5.29e-100 PDB 4BW8 "Calmodulin With Small Bend In Central Helix" 98.67 149 100.00 100.00 5.29e-100 PDB 4BYF "Crystal Structure Of Human Myosin 1c In Complex With Calmodulin In The Pre-power Stroke State" 98.67 149 100.00 100.00 5.29e-100 PDB 4CLN "Structure Of A Recombinant Calmodulin From Drosophila Melanogaster Refined At 2.2-Angstroms Resolution" 98.67 148 97.97 99.32 6.98e-98 PDB 4DBP "Myosin Vi Nucleotide-free (mdinsert2) D179y Crystal Structure" 98.67 149 97.97 99.32 5.31e-98 PDB 4DBQ "Myosin Vi D179y (md-insert2-cam, Delta-insert1) Post-rigor State" 98.67 149 97.97 99.32 5.31e-98 PDB 4DCK "Crystal Structure Of The C-Terminus Of Voltage-Gated Sodium Channel In Complex With Fgf13 And Cam" 98.67 149 100.00 100.00 5.29e-100 PDB 4DJC "1.35 A Crystal Structure Of The Nav1.5 Diii-Iv-CaCAM COMPLEX" 98.67 152 100.00 100.00 3.70e-100 PDB 4E50 "Calmodulin And Ng Peptide Complex" 98.67 185 100.00 100.00 2.75e-100 PDB 4EHQ "Crystal Structure Of Calmodulin Binding Domain Of Orai1 In Complex With Ca2+CALMODULIN DISPLAYS A UNIQUE BINDING MODE" 98.67 148 100.00 100.00 5.06e-100 PDB 4G27 "Calcium-Calmodulin Complexed With The Calmodulin Binding Domain From A Small Conductance Potassium Channel Splice Variant And P" 98.67 149 100.00 100.00 5.29e-100 PDB 4G28 "Calcium-Calmodulin Complexed With The Calmodulin Binding Domain From A Small Conductance Potassium Channel Splice Variant And E" 98.67 149 100.00 100.00 5.29e-100 PDB 4HEX "A Novel Conformation Of Calmodulin" 98.67 156 100.00 100.00 2.27e-100 PDB 4IK1 "High Resolution Structure Of Gcampj At Ph 8.5" 98.00 448 98.64 99.32 1.51e-93 PDB 4IK3 "High Resolution Structure Of Gcamp3 At Ph 8.5" 98.00 448 99.32 100.00 9.82e-95 PDB 4IK4 "High Resolution Structure Of Gcamp3 At Ph 5.0" 98.00 448 99.32 100.00 9.82e-95 PDB 4IK5 "High Resolution Structure Of Delta-rest-gcamp3" 98.00 414 99.32 100.00 3.84e-95 PDB 4IK8 "High Resolution Structure Of Gcamp3 Dimer Form 1 At Ph 7.5" 98.00 448 99.32 100.00 9.82e-95 PDB 4IK9 "High Resolution Structure Of Gcamp3 Dimer Form 2 At Ph 7.5" 98.00 448 99.32 100.00 9.82e-95 PDB 4J9Y "Calcium-calmodulin Complexed With The Calmodulin Binding Domain From A Small Conductance Potassium Channel Splice Variant" 98.67 149 100.00 100.00 5.29e-100 PDB 4J9Z "Calcium-calmodulin Complexed With The Calmodulin Binding Domain From A Small Conductance Potassium Channel Splice Variant And N" 98.67 149 100.00 100.00 5.29e-100 PDB 4JPZ "Voltage-gated Sodium Channel 1.2 C-terminal Domain In Complex With Fgf13u And Ca2+/calmodulin" 98.67 149 100.00 100.00 5.29e-100 PDB 4JQ0 "Voltage-gated Sodium Channel 1.5 C-terminal Domain In Complex With Fgf12b And Ca2+/calmodulin" 98.67 149 100.00 100.00 5.29e-100 PDB 4L79 "Crystal Structure Of Nucleotide-free Myosin 1b Residues 1-728 With Bound Calmodulin" 98.67 149 100.00 100.00 5.29e-100 PDB 4LZX "Complex Of Iqcg And Ca2+-free Cam" 98.67 148 100.00 100.00 5.06e-100 PDB 4M1L "Complex Of Iqcg And Ca2+-bound Cam" 98.67 148 100.00 100.00 5.06e-100 PDB 4PJJ "Myosin Vi (md-insert2-cam, Delta-insert1) Post-rigor State - Long Soaking With Po4" 98.67 149 97.30 99.32 1.29e-97 PDB 4Q5U "Structure Of Calmodulin Bound To Its Recognition Site From Calcineurin" 98.67 149 100.00 100.00 5.29e-100 PDB 4QNH "Calcium-calmodulin (t79d) Complexed With The Calmodulin Binding Domain From A Small Conductance Potassium Channel Sk2-a" 98.67 149 99.32 99.32 6.45e-99 PDB 4R8G "Crystal Structure Of Myosin-1c Tail In Complex With Calmodulin" 98.67 148 100.00 100.00 5.06e-100 PDB 4UMO "Crystal Structure Of The Kv7.1 Proximal C-terminal Domain In Complex With Calmodulin" 98.67 149 100.00 100.00 5.29e-100 PDB 4UPU "Crystal Structure Of Ip3 3-k Calmodulin Binding Region In Complex With Calmodulin" 98.67 148 100.00 100.00 5.06e-100 PDB 4V0C "Crystal Structure Of The Kv7.1 Proximal C-terminal Domain In Complex With Calmodulin" 98.67 149 100.00 100.00 5.29e-100 DBJ BAA08302 "calmodulin [Homo sapiens]" 98.67 149 100.00 100.00 5.29e-100 DBJ BAA11896 "calmodulin [Anas platyrhynchos]" 98.67 149 100.00 100.00 5.29e-100 DBJ BAA19786 "calmodulin [Branchiostoma lanceolatum]" 98.67 149 97.97 99.32 5.31e-98 DBJ BAA19787 "calmodulin [Branchiostoma floridae]" 98.67 149 97.97 99.32 5.31e-98 DBJ BAA19788 "calmodulin [Halocynthia roretzi]" 98.67 149 97.97 99.32 5.31e-98 EMBL CAA10601 "calmodulin [Caenorhabditis elegans]" 98.67 149 97.97 98.65 1.32e-97 EMBL CAA32050 "calmodulin [Rattus norvegicus]" 98.67 149 100.00 100.00 5.29e-100 EMBL CAA32062 "calmodulin II [Rattus norvegicus]" 98.67 149 100.00 100.00 5.29e-100 EMBL CAA32119 "calmodulin [Rattus norvegicus]" 98.67 149 100.00 100.00 5.29e-100 EMBL CAA32120 "calmodulin [Rattus norvegicus]" 98.67 149 100.00 100.00 5.29e-100 GB AAA35635 "calmodulin [Homo sapiens]" 98.67 149 100.00 100.00 5.29e-100 GB AAA35641 "calmodulin [Homo sapiens]" 98.67 149 100.00 100.00 5.29e-100 GB AAA37365 "calmodulin synthesis [Mus musculus]" 98.67 149 100.00 100.00 5.29e-100 GB AAA40862 "calmodulin [Rattus norvegicus]" 98.67 149 100.00 100.00 5.29e-100 GB AAA40863 "calmodulin [Rattus norvegicus]" 98.67 149 100.00 100.00 5.29e-100 PIR JC1305 "calmodulin - Japanese medaka" 98.67 149 100.00 100.00 5.29e-100 PIR MCON "calmodulin - salmon" 98.67 148 100.00 100.00 5.06e-100 PRF 0409298A "troponin C-like protein" 98.67 148 97.30 100.00 2.61e-98 PRF 0608335A calmodulin 98.67 148 97.97 99.32 3.59e-97 REF NP_001008160 "calmodulin [Xenopus (Silurana) tropicalis]" 98.67 149 100.00 100.00 5.29e-100 REF NP_001009759 "calmodulin [Ovis aries]" 98.67 149 100.00 100.00 5.29e-100 REF NP_001027633 "calmodulin [Ciona intestinalis]" 98.67 149 97.30 98.65 3.44e-97 REF NP_001039714 "calmodulin [Bos taurus]" 98.67 149 100.00 100.00 5.29e-100 REF NP_001040234 "calmodulin [Bombyx mori]" 98.67 149 97.97 99.32 5.31e-98 SP O02367 "RecName: Full=Calmodulin; Short=CaM; AltName: Full=Ci-CaM" 98.67 149 97.30 98.65 3.44e-97 SP O16305 "RecName: Full=Calmodulin; Short=CaM" 98.67 149 97.97 98.65 1.32e-97 SP O96081 "RecName: Full=Calmodulin-B; Short=CaM B" 98.67 149 97.30 98.65 3.88e-97 SP P02594 "RecName: Full=Calmodulin; Short=CaM" 98.67 149 99.32 100.00 1.70e-99 SP P05932 "RecName: Full=Calmodulin-beta; Short=Cam B" 92.00 138 97.10 99.28 5.41e-90 TPG DAA13808 "TPA: calmodulin 2-like [Bos taurus]" 98.67 216 98.65 98.65 2.57e-98 TPG DAA18029 "TPA: calmodulin [Bos taurus]" 98.67 149 98.65 99.32 7.77e-99 TPG DAA19590 "TPA: calmodulin 3 [Bos taurus]" 98.67 149 100.00 100.00 5.29e-100 TPG DAA24777 "TPA: calmodulin 2-like [Bos taurus]" 98.67 149 100.00 100.00 5.29e-100 TPG DAA24988 "TPA: calmodulin 2-like isoform 1 [Bos taurus]" 98.67 149 100.00 100.00 5.29e-100 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_HAL _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE _BMRB_code . _PDB_code HAL _Standard_residue_derivative . _Molecular_mass 476.459 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 18 14:36:20 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CP1 CP1 C . 0 . ? CP2 CP2 C . 0 . ? CP3 CP3 C . 0 . ? CP4 CP4 C . 0 . ? CP5 CP5 C . 0 . ? CP6 CP6 C . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? N1 N1 N . 0 . ? C3 C3 C . 0 . ? O1 O1 O . 0 . ? C4 C4 C . 0 . ? O2 O2 O . 0 . ? P P P . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? CR1 CR1 C . 0 . ? CR2 CR2 C . 0 . ? CR3 CR3 C . 0 . ? CR4 CR4 C . 0 . ? CR5 CR5 C . 0 . ? CR6 CR6 C . 0 . ? N2 N2 N . 0 . ? C7 C7 C . 0 . ? O5 O5 O . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? HP2 HP2 H . 0 . ? HP3 HP3 H . 0 . ? HP4 HP4 H . 0 . ? HP5 HP5 H . 0 . ? HP6 HP6 H . 0 . ? HC11 HC11 H . 0 . ? HC12 HC12 H . 0 . ? HC21 HC21 H . 0 . ? HC22 HC22 H . 0 . ? HN1 HN1 H . 0 . ? HC41 HC41 H . 0 . ? HC42 HC42 H . 0 . ? HO4 HO4 H . 0 . ? HC5 HC5 H . 0 . ? HC61 HC61 H . 0 . ? HC62 HC62 H . 0 . ? HR2 HR2 H . 0 . ? HR3 HR3 H . 0 . ? HR4 HR4 H . 0 . ? HR5 HR5 H . 0 . ? HR6 HR6 H . 0 . ? HN2 HN2 H . 0 . ? HC81 HC81 H . 0 . ? HC82 HC82 H . 0 . ? HC91 HC91 H . 0 . ? HC92 HC92 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? HO6 HO6 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB CP1 CP2 ? ? SING CP1 CP6 ? ? SING CP1 C1 ? ? SING CP2 CP3 ? ? SING CP2 HP2 ? ? DOUB CP3 CP4 ? ? SING CP3 HP3 ? ? SING CP4 CP5 ? ? SING CP4 HP4 ? ? DOUB CP5 CP6 ? ? SING CP5 HP5 ? ? SING CP6 HP6 ? ? SING C1 C2 ? ? SING C1 HC11 ? ? SING C1 HC12 ? ? SING C2 N1 ? ? SING C2 HC21 ? ? SING C2 HC22 ? ? SING N1 C3 ? ? SING N1 HN1 ? ? DOUB C3 O1 ? ? SING C3 C4 ? ? SING C4 O2 ? ? SING C4 HC41 ? ? SING C4 HC42 ? ? SING O2 P ? ? DOUB P O3 ? ? SING P O4 ? ? SING P C5 ? ? SING O4 HO4 ? ? SING C5 C6 ? ? SING C5 N2 ? ? SING C5 HC5 ? ? SING C6 CR1 ? ? SING C6 HC61 ? ? SING C6 HC62 ? ? DOUB CR1 CR2 ? ? SING CR1 CR6 ? ? SING CR2 CR3 ? ? SING CR2 HR2 ? ? DOUB CR3 CR4 ? ? SING CR3 HR3 ? ? SING CR4 CR5 ? ? SING CR4 HR4 ? ? DOUB CR5 CR6 ? ? SING CR5 HR5 ? ? SING CR6 HR6 ? ? SING N2 C7 ? ? SING N2 HN2 ? ? DOUB C7 O5 ? ? SING C7 C8 ? ? SING C8 C9 ? ? SING C8 HC81 ? ? SING C8 HC82 ? ? SING C9 C10 ? ? SING C9 HC91 ? ? SING C9 HC92 ? ? SING C10 C11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C11 O6 ? ? DOUB C11 O7 ? ? SING O6 HO6 ? ? stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 18 14:34:10 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_ save_HAL _Saveframe_category ligand _Mol_type non-polymer _Name_common HAL _Molecular_mass . _Details . _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 _Strain _Gene_mnemonic $CALMODULIN Human 9606 Eukaryota Metazoa Homo sapiens BL21(DE3) calm stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $CALMODULIN 'recombinant technology' BACTERIA . . BL21(DE3)-pLysS 'Pet 15b' $CA 'obtained from a vendor' . . . . 'not aplicable' $HAL 'obtained from a vendor' . . . . 'not aplicable' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2mM [13C,15N]CaM in 100 mM KCl, 50 mM MOPS (pH 7.2), 20 mM CaCl, 5 mM MgCl, 1 mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CALMODULIN 2 mM '[U-99% 13C; U-99% 15N]' $HAL 20 mM 'natural abundance' KCl 100 mM 'natural abundance' MOPS 50 mM 'natural abundance' $CA 20 mM 'natural abundance' MgCl2 5 mM 'natural abundance' EDTA 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '2mM [15N]CaM in 100 mM KCl, 50 mM MOPS (pH 7.2), 20 mM CaCl, 5 mM MgCl, 1 mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CALMODULIN 2 mM '[U-99% 15N]' $HAL 20 mM 'natural abundance' KCl 100 mM 'natural abundance' MOPS 50 mM 'natural abundance' $CA 20 mM 'natural abundance' MgCl2 5 mM 'natural abundance' EDTA 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 'MSI XPLOR 3.843' loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOE' _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 . K pH 7.2 . 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 DSS loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 16.90 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 4.53 0.05 1 9 2 2 ASP HB2 H 2.59 0.05 2 10 2 2 ASP HB3 H 2.45 0.05 2 11 2 2 ASP CA C 54.70 0.10 1 12 2 2 ASP CB C 40.96 0.10 1 13 2 2 ASP N N 121.76 0.10 1 14 3 3 GLN H H 8.29 0.05 1 15 3 3 GLN HA H 4.27 0.05 1 16 3 3 GLN HB2 H 1.99 0.05 2 17 3 3 GLN HB3 H 1.87 0.05 2 18 3 3 GLN HE21 H 6.67 0.05 1 19 3 3 GLN HE22 H 7.47 0.05 1 20 3 3 GLN HG2 H 2.26 0.05 2 21 3 3 GLN HG3 H 2.26 0.05 2 22 3 3 GLN C C 176.64 0.10 1 23 3 3 GLN CA C 55.55 0.10 1 24 3 3 GLN CB C 29.50 0.10 1 25 3 3 GLN CG C 33.85 0.10 1 26 3 3 GLN N N 119.86 0.10 1 27 3 3 GLN NE2 N 112.20 0.10 1 28 4 4 LEU H H 8.24 0.05 1 29 4 4 LEU HA H 4.57 0.05 1 30 4 4 LEU HB2 H 1.65 0.05 2 31 4 4 LEU HB3 H 1.41 0.05 2 32 4 4 LEU HD1 H 0.83 0.05 1 33 4 4 LEU HD2 H 0.85 0.05 1 34 4 4 LEU HG H 1.60 0.05 1 35 4 4 LEU C C 175.75 0.10 1 36 4 4 LEU CA C 54.50 0.10 1 37 4 4 LEU CB C 43.50 0.10 1 38 4 4 LEU CD1 C 23.75 0.10 1 39 4 4 LEU CD2 C 27.00 0.10 1 40 4 4 LEU CG C 27.55 0.10 1 41 4 4 LEU N N 123.17 0.10 1 42 5 5 THR H H 8.66 0.05 1 43 5 5 THR HA H 4.35 0.05 1 44 5 5 THR HB H 4.66 0.05 1 45 5 5 THR HG2 H 1.24 0.05 1 46 5 5 THR C C 175.79 0.10 1 47 5 5 THR CA C 60.30 0.10 1 48 5 5 THR CB C 71.30 0.10 1 49 5 5 THR CG2 C 21.80 0.10 1 50 5 5 THR N N 113.10 0.10 1 51 6 6 GLU H H 8.95 0.05 1 52 6 6 GLU HA H 3.88 0.05 1 53 6 6 GLU HB2 H 1.95 0.05 2 54 6 6 GLU HB3 H 1.95 0.05 2 55 6 6 GLU HG2 H 2.24 0.05 2 56 6 6 GLU HG3 H 2.32 0.05 2 57 6 6 GLU C C 177.74 0.10 1 58 6 6 GLU CA C 60.10 0.10 1 59 6 6 GLU CB C 29.10 0.10 1 60 6 6 GLU CG C 36.55 0.10 1 61 6 6 GLU N N 120.38 0.10 1 62 7 7 GLU H H 8.63 0.05 1 63 7 7 GLU HA H 3.92 0.05 1 64 7 7 GLU HB2 H 1.94 0.05 2 65 7 7 GLU HB3 H 1.83 0.05 2 66 7 7 GLU HG2 H 2.21 0.05 2 67 7 7 GLU HG3 H 2.23 0.05 2 68 7 7 GLU C C 175.47 0.10 1 69 7 7 GLU CA C 59.80 0.10 1 70 7 7 GLU CB C 29.20 0.10 1 71 7 7 GLU CG C 36.80 0.10 1 72 7 7 GLU N N 119.60 0.10 1 73 8 8 GLN H H 7.68 0.05 1 74 8 8 GLN HA H 3.80 0.05 1 75 8 8 GLN HB2 H 2.27 0.05 2 76 8 8 GLN HB3 H 1.56 0.05 2 77 8 8 GLN HE21 H 7.45 0.05 1 78 8 8 GLN HE22 H 6.77 0.05 1 79 8 8 GLN HG2 H 2.18 0.05 2 80 8 8 GLN HG3 H 2.24 0.05 2 81 8 8 GLN C C 179.57 0.10 1 82 8 8 GLN CA C 59.00 0.10 1 83 8 8 GLN CB C 29.50 0.10 1 84 8 8 GLN CG C 34.30 0.10 1 85 8 8 GLN N N 120.35 0.10 1 86 8 8 GLN NE2 N 112.80 0.10 1 87 9 9 ILE H H 8.30 0.05 1 88 9 9 ILE HA H 3.60 0.05 1 89 9 9 ILE HB H 1.84 0.05 1 90 9 9 ILE HD1 H 0.76 0.05 1 91 9 9 ILE HG12 H 0.99 0.05 1 92 9 9 ILE HG13 H 1.72 0.05 1 93 9 9 ILE HG2 H 1.03 0.05 1 94 9 9 ILE C C 179.19 0.10 1 95 9 9 ILE CA C 66.48 0.10 1 96 9 9 ILE CB C 37.70 0.10 1 97 9 9 ILE CD1 C 13.10 0.10 1 98 9 9 ILE CG1 C 29.80 0.10 1 99 9 9 ILE CG2 C 17.35 0.10 1 100 9 9 ILE N N 119.65 0.10 1 101 10 10 ALA H H 7.91 0.05 1 102 10 10 ALA HA H 4.03 0.05 1 103 10 10 ALA HB H 1.42 0.05 1 104 10 10 ALA C C 178.37 0.10 1 105 10 10 ALA CA C 55.30 0.10 1 106 10 10 ALA CB C 17.95 0.10 1 107 10 10 ALA N N 121.10 0.10 1 108 11 11 GLU H H 7.68 0.05 1 109 11 11 GLU HA H 3.95 0.05 1 110 11 11 GLU HB2 H 1.82 0.05 2 111 11 11 GLU HB3 H 1.93 0.05 2 112 11 11 GLU HG2 H 2.34 0.05 2 113 11 11 GLU HG3 H 2.19 0.05 2 114 11 11 GLU C C 177.81 0.10 1 115 11 11 GLU CA C 59.39 0.10 1 116 11 11 GLU CB C 29.30 0.10 1 117 11 11 GLU CG C 36.35 0.10 1 118 11 11 GLU N N 119.50 0.10 1 119 12 12 PHE H H 8.46 0.05 1 120 12 12 PHE HA H 4.95 0.05 1 121 12 12 PHE HB2 H 3.38 0.05 2 122 12 12 PHE HB3 H 3.38 0.05 2 123 12 12 PHE HD1 H 7.16 0.05 1 124 12 12 PHE HD2 H 7.16 0.05 1 125 12 12 PHE HE1 H 7.10 0.05 1 126 12 12 PHE HE2 H 7.10 0.05 1 127 12 12 PHE HZ H 7.24 0.05 1 128 12 12 PHE C C 181.10 0.10 1 129 12 12 PHE CA C 59.20 0.10 1 130 12 12 PHE CB C 37.80 0.10 1 131 12 12 PHE CD1 C 130.60 0.10 1 132 12 12 PHE CD2 C 130.60 0.10 1 133 12 12 PHE CE1 C 130.10 0.10 1 134 12 12 PHE CE2 C 130.10 0.10 1 135 12 12 PHE CZ C 123.70 0.10 1 136 12 12 PHE N N 120.15 0.10 1 137 13 13 LYS H H 9.11 0.05 1 138 13 13 LYS HA H 3.90 0.05 1 139 13 13 LYS HB2 H 1.81 0.05 2 140 13 13 LYS HB3 H 1.97 0.05 2 141 13 13 LYS HD2 H 1.24 0.05 2 142 13 13 LYS HD3 H 1.10 0.05 2 143 13 13 LYS HE2 H 2.46 0.05 1 144 13 13 LYS HE3 H 2.46 0.05 1 145 13 13 LYS HG2 H 1.08 0.05 2 146 13 13 LYS HG3 H 0.91 0.05 2 147 13 13 LYS C C 180.51 0.10 1 148 13 13 LYS CA C 60.10 0.10 1 149 13 13 LYS CB C 31.90 0.10 1 150 13 13 LYS CD C 28.70 0.10 1 151 13 13 LYS CE C 41.70 0.10 1 152 13 13 LYS CG C 25.40 0.10 1 153 13 13 LYS N N 123.42 0.10 1 154 14 14 GLU H H 7.69 0.05 1 155 14 14 GLU HA H 4.04 0.05 1 156 14 14 GLU HB2 H 1.98 0.05 2 157 14 14 GLU HB3 H 1.98 0.05 2 158 14 14 GLU HG2 H 2.20 0.05 2 159 14 14 GLU HG3 H 2.25 0.05 2 160 14 14 GLU C C 178.76 0.10 1 161 14 14 GLU CA C 59.40 0.10 1 162 14 14 GLU CB C 29.70 0.10 1 163 14 14 GLU CG C 36.60 0.10 1 164 14 14 GLU N N 120.40 0.10 1 165 15 15 ALA H H 7.87 0.05 1 166 15 15 ALA HA H 4.11 0.05 1 167 15 15 ALA HB H 1.86 0.05 1 168 15 15 ALA C C 179.34 0.10 1 169 15 15 ALA CA C 55.30 0.10 1 170 15 15 ALA CB C 18.00 0.10 1 171 15 15 ALA N N 122.50 0.10 1 172 16 16 PHE H H 8.69 0.05 1 173 16 16 PHE HA H 3.13 0.05 1 174 16 16 PHE HB2 H 3.03 0.05 2 175 16 16 PHE HB3 H 2.85 0.05 2 176 16 16 PHE HD1 H 6.52 0.05 1 177 16 16 PHE HD2 H 6.52 0.05 1 178 16 16 PHE HE1 H 6.93 0.05 1 179 16 16 PHE HE2 H 6.93 0.05 1 180 16 16 PHE HZ H 7.14 0.05 1 181 16 16 PHE C C 179.50 0.10 1 182 16 16 PHE CA C 62.05 0.10 1 183 16 16 PHE CB C 39.40 0.10 1 184 16 16 PHE CD1 C 132.10 0.10 1 185 16 16 PHE CD2 C 132.10 0.10 1 186 16 16 PHE CE1 C 129.10 0.10 1 187 16 16 PHE CE2 C 129.10 0.10 1 188 16 16 PHE CZ C 131.30 0.10 1 189 16 16 PHE N N 119.05 0.10 1 190 17 17 SER H H 7.90 0.05 1 191 17 17 SER HA H 4.32 0.05 1 192 17 17 SER HB2 H 3.97 0.05 2 193 17 17 SER HB3 H 3.86 0.05 2 194 17 17 SER C C 178.48 0.10 1 195 17 17 SER CA C 61.50 0.10 1 196 17 17 SER CB C 63.50 0.10 1 197 17 17 SER N N 112.78 0.10 1 198 18 18 LEU H H 7.26 0.05 1 199 18 18 LEU HA H 3.87 0.05 1 200 18 18 LEU HB2 H 1.46 0.05 2 201 18 18 LEU HB3 H 1.57 0.05 2 202 18 18 LEU HD1 H 0.71 0.05 1 203 18 18 LEU HD2 H 0.58 0.05 1 204 18 18 LEU HG H 1.38 0.05 1 205 18 18 LEU C C 177.43 0.10 1 206 18 18 LEU CA C 57.30 0.10 1 207 18 18 LEU CB C 41.50 0.10 1 208 18 18 LEU CD1 C 24.60 0.10 1 209 18 18 LEU CD2 C 24.00 0.10 1 210 18 18 LEU CG C 25.80 0.10 1 211 18 18 LEU N N 120.80 0.10 1 212 19 19 PHE H H 7.05 0.05 1 213 19 19 PHE HA H 4.10 0.05 1 214 19 19 PHE HB2 H 2.55 0.05 2 215 19 19 PHE HB3 H 2.58 0.05 2 216 19 19 PHE HD1 H 7.16 0.05 1 217 19 19 PHE HD2 H 7.16 0.05 1 218 19 19 PHE HE1 H 7.21 0.05 1 219 19 19 PHE HE2 H 7.21 0.05 1 220 19 19 PHE HZ H 6.19 0.05 1 221 19 19 PHE C C 174.89 0.10 1 222 19 19 PHE CA C 59.30 0.10 1 223 19 19 PHE CB C 41.30 0.10 1 224 19 19 PHE CD1 C 131.50 0.10 1 225 19 19 PHE CD2 C 131.50 0.10 1 226 19 19 PHE CE1 C 131.30 0.10 1 227 19 19 PHE CE2 C 131.30 0.10 1 228 19 19 PHE CZ C 132.30 0.10 1 229 19 19 PHE N N 114.31 0.10 1 230 20 20 ASP H H 7.72 0.05 1 231 20 20 ASP HA H 4.45 0.05 1 232 20 20 ASP HB2 H 2.20 0.05 2 233 20 20 ASP HB3 H 1.38 0.05 2 234 20 20 ASP CA C 52.50 0.10 1 235 20 20 ASP CB C 39.00 0.10 1 236 20 20 ASP N N 117.13 0.10 1 237 21 21 LYS H H 7.61 0.05 1 238 21 21 LYS HA H 3.88 0.05 1 239 21 21 LYS HB2 H 1.74 0.05 2 240 21 21 LYS HB3 H 1.74 0.05 2 241 21 21 LYS HD2 H 1.59 0.05 2 242 21 21 LYS HD3 H 1.59 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 1.37 0.05 2 246 21 21 LYS HG3 H 1.54 0.05 2 247 21 21 LYS C C 176.84 0.10 1 248 21 21 LYS CA C 58.50 0.10 1 249 21 21 LYS CB C 32.70 0.10 1 250 21 21 LYS CD C 28.10 0.10 1 251 21 21 LYS CE C 42.00 0.10 1 252 21 21 LYS CG C 24.40 0.10 1 253 21 21 LYS N N 124.82 0.10 1 254 22 22 ASP H H 7.96 0.05 1 255 22 22 ASP HA H 4.47 0.05 1 256 22 22 ASP HB2 H 2.98 0.05 2 257 22 22 ASP HB3 H 2.55 0.05 2 258 22 22 ASP C C 177.15 0.10 1 259 22 22 ASP CA C 53.20 0.10 1 260 22 22 ASP CB C 39.70 0.10 1 261 22 22 ASP N N 113.88 0.10 1 262 23 23 GLY H H 7.61 0.05 1 263 23 23 GLY HA2 H 3.60 0.05 1 264 23 23 GLY HA3 H 3.74 0.05 1 265 23 23 GLY C C 178.21 0.10 1 266 23 23 GLY CA C 47.35 0.10 1 267 23 23 GLY N N 109.34 0.10 1 268 24 24 ASP H H 8.32 0.05 1 269 24 24 ASP HA H 4.39 0.05 1 270 24 24 ASP HB2 H 2.38 0.05 2 271 24 24 ASP HB3 H 2.86 0.05 2 272 24 24 ASP C C 177.78 0.10 1 273 24 24 ASP CA C 53.72 0.10 1 274 24 24 ASP CB C 40.40 0.10 1 275 24 24 ASP N N 120.75 0.10 1 276 25 25 GLY H H 10.54 0.05 1 277 25 25 GLY HA2 H 3.60 0.05 1 278 25 25 GLY HA3 H 4.25 0.05 1 279 25 25 GLY C C 175.20 0.10 1 280 25 25 GLY CA C 45.46 0.10 1 281 25 25 GLY N N 113.10 0.10 1 282 26 26 THR H H 8.07 0.05 1 283 26 26 THR HA H 5.26 0.05 1 284 26 26 THR HB H 3.74 0.05 1 285 26 26 THR HG2 H 0.94 0.05 1 286 26 26 THR C C 177.47 0.10 1 287 26 26 THR CA C 59.76 0.10 1 288 26 26 THR CB C 72.60 0.10 1 289 26 26 THR CG2 C 21.80 0.10 1 290 26 26 THR N N 112.79 0.10 1 291 27 27 ILE H H 9.78 0.05 1 292 27 27 ILE HA H 4.80 0.05 1 293 27 27 ILE HB H 1.56 0.05 1 294 27 27 ILE HD1 H 0.15 0.05 1 295 27 27 ILE HG12 H 0.75 0.05 1 296 27 27 ILE HG13 H 1.08 0.05 1 297 27 27 ILE HG2 H 0.76 0.05 1 298 27 27 ILE C C 173.76 0.10 1 299 27 27 ILE CA C 60.70 0.10 1 300 27 27 ILE CB C 41.40 0.10 1 301 27 27 ILE CD1 C 15.30 0.10 1 302 27 27 ILE CG1 C 25.50 0.10 1 303 27 27 ILE CG2 C 17.60 0.10 1 304 27 27 ILE N N 127.07 0.10 1 305 28 28 THR H H 8.32 0.05 1 306 28 28 THR HA H 4.70 0.05 1 307 28 28 THR HB H 4.67 0.05 1 308 28 28 THR HG2 H 1.17 0.05 1 309 28 28 THR C C 173.01 0.10 1 310 28 28 THR CA C 59.45 0.10 1 311 28 28 THR CB C 72.50 0.10 1 312 28 28 THR CG2 C 21.80 0.10 1 313 28 28 THR N N 116.39 0.10 1 314 29 29 THR H H 9.09 0.05 1 315 29 29 THR HA H 3.68 0.05 1 316 29 29 THR HB H 4.11 0.05 1 317 29 29 THR HG2 H 1.14 0.05 1 318 29 29 THR C C 176.10 0.10 1 319 29 29 THR CA C 66.40 0.10 1 320 29 29 THR CB C 67.90 0.10 1 321 29 29 THR CG2 C 23.30 0.10 1 322 29 29 THR N N 112.61 0.10 1 323 30 30 LYS H H 7.58 0.05 1 324 30 30 LYS HA H 4.04 0.05 1 325 30 30 LYS HB2 H 1.70 0.05 2 326 30 30 LYS HB3 H 1.76 0.05 2 327 30 30 LYS HD2 H 1.56 0.05 2 328 30 30 LYS HD3 H 1.56 0.05 2 329 30 30 LYS HE2 H 2.88 0.05 1 330 30 30 LYS HE3 H 2.88 0.05 1 331 30 30 LYS HG2 H 1.38 0.05 2 332 30 30 LYS HG3 H 1.31 0.05 2 333 30 30 LYS C C 176.57 0.10 1 334 30 30 LYS CA C 59.40 0.10 1 335 30 30 LYS CB C 32.71 0.10 1 336 30 30 LYS CD C 28.90 0.10 1 337 30 30 LYS CE C 42.05 0.10 1 338 30 30 LYS CG C 24.60 0.10 1 339 30 30 LYS N N 121.15 0.10 1 340 31 31 GLU H H 7.60 0.05 1 341 31 31 GLU HA H 4.00 0.05 1 342 31 31 GLU HB2 H 1.84 0.05 2 343 31 31 GLU HB3 H 1.84 0.05 2 344 31 31 GLU HG2 H 2.18 0.05 2 345 31 31 GLU HG3 H 2.24 0.05 2 346 31 31 GLU C C 177.27 0.10 1 347 31 31 GLU CA C 59.60 0.10 1 348 31 31 GLU CB C 29.10 0.10 1 349 31 31 GLU CG C 37.80 0.10 1 350 31 31 GLU N N 121.40 0.10 1 351 32 32 LEU H H 8.60 0.05 1 352 32 32 LEU HA H 4.06 0.05 1 353 32 32 LEU HB2 H 1.77 0.05 2 354 32 32 LEU HB3 H 1.40 0.05 2 355 32 32 LEU HD1 H 0.79 0.05 1 356 32 32 LEU HD2 H 0.79 0.05 1 357 32 32 LEU HG H 1.33 0.05 1 358 32 32 LEU C C 179.89 0.10 1 359 32 32 LEU CA C 58.10 0.10 1 360 32 32 LEU CB C 42.50 0.10 1 361 32 32 LEU CD1 C 25.78 0.10 1 362 32 32 LEU CD2 C 25.80 0.10 1 363 32 32 LEU CG C 28.20 0.10 1 364 32 32 LEU N N 120.55 0.10 1 365 33 33 GLY H H 8.64 0.05 1 366 33 33 GLY HA2 H 3.90 0.05 1 367 33 33 GLY HA3 H 3.50 0.05 1 368 33 33 GLY C C 179.30 0.10 1 369 33 33 GLY CA C 48.40 0.10 1 370 33 33 GLY N N 105.81 0.10 1 371 34 34 THR H H 7.89 0.05 1 372 34 34 THR HA H 3.84 0.05 1 373 34 34 THR HB H 4.23 0.05 1 374 34 34 THR HG2 H 1.18 0.05 1 375 34 34 THR C C 178.99 0.10 1 376 34 34 THR CA C 67.00 0.10 1 377 34 34 THR CB C 68.70 0.10 1 378 34 34 THR CG2 C 21.80 0.10 1 379 34 34 THR N N 118.00 0.10 1 380 35 35 VAL H H 7.52 0.05 1 381 35 35 VAL HA H 3.47 0.05 1 382 35 35 VAL HB H 1.94 0.05 1 383 35 35 VAL HG1 H 0.38 0.05 1 384 35 35 VAL HG2 H 0.77 0.05 1 385 35 35 VAL C C 175.20 0.10 1 386 35 35 VAL CA C 66.40 0.10 1 387 35 35 VAL CB C 32.00 0.10 1 388 35 35 VAL CG1 C 20.80 0.10 1 389 35 35 VAL CG2 C 23.00 0.10 1 390 35 35 VAL N N 121.97 0.10 1 391 36 36 MET H H 8.39 0.05 1 392 36 36 MET HA H 4.05 0.05 1 393 36 36 MET HB2 H 2.30 0.05 2 394 36 36 MET HB3 H 2.19 0.05 2 395 36 36 MET HE H 1.89 0.05 1 396 36 36 MET HG2 H 2.50 0.05 2 397 36 36 MET HG3 H 1.96 0.05 2 398 36 36 MET C C 177.15 0.10 1 399 36 36 MET CA C 59.80 0.10 1 400 36 36 MET CB C 36.20 0.10 1 401 36 36 MET CE C 17.40 0.10 1 402 36 36 MET CG C 32.80 0.10 1 403 36 36 MET N N 118.05 0.10 1 404 37 37 ARG H H 8.46 0.05 1 405 37 37 ARG HA H 4.70 0.05 1 406 37 37 ARG HB2 H 1.76 0.05 2 407 37 37 ARG HB3 H 1.70 0.05 2 408 37 37 ARG HD2 H 3.04 0.05 2 409 37 37 ARG HD3 H 3.21 0.05 2 410 37 37 ARG HG2 H 1.72 0.05 2 411 37 37 ARG HG3 H 1.72 0.05 2 412 37 37 ARG C C 179.03 0.10 1 413 37 37 ARG CA C 59.20 0.10 1 414 37 37 ARG CB C 30.10 0.10 1 415 37 37 ARG CD C 43.50 0.10 1 416 37 37 ARG CG C 29.20 0.10 1 417 37 37 ARG N N 118.97 0.10 1 418 38 38 SER H H 7.86 0.05 1 419 38 38 SER HA H 4.20 0.05 1 420 38 38 SER HB2 H 4.04 0.05 2 421 38 38 SER HB3 H 3.95 0.05 2 422 38 38 SER C C 179.11 0.10 1 423 38 38 SER CA C 62.10 0.10 1 424 38 38 SER CB C 63.20 0.10 1 425 38 38 SER N N 118.93 0.10 1 426 39 39 LEU H H 7.20 0.05 1 427 39 39 LEU HA H 4.38 0.05 1 428 39 39 LEU HB2 H 1.60 0.05 2 429 39 39 LEU HB3 H 1.70 0.05 2 430 39 39 LEU HD1 H 0.72 0.05 1 431 39 39 LEU HD2 H 0.72 0.05 1 432 39 39 LEU HG H 1.70 0.05 1 433 39 39 LEU C C 181.25 0.10 1 434 39 39 LEU CA C 54.30 0.10 1 435 39 39 LEU CB C 42.00 0.10 1 436 39 39 LEU CD1 C 25.70 0.10 1 437 39 39 LEU CD2 C 22.79 0.10 1 438 39 39 LEU CG C 26.00 0.10 1 439 39 39 LEU N N 120.20 0.10 1 440 40 40 GLY H H 7.78 0.05 1 441 40 40 GLY HA2 H 3.64 0.05 1 442 40 40 GLY HA3 H 4.15 0.05 1 443 40 40 GLY CA C 45.70 0.10 1 444 40 40 GLY N N 106.27 0.10 1 445 41 41 GLN H H 7.72 0.05 1 446 41 41 GLN HA H 4.38 0.05 1 447 41 41 GLN HB2 H 1.53 0.05 2 448 41 41 GLN HB3 H 2.14 0.05 2 449 41 41 GLN HE21 H 7.30 0.05 1 450 41 41 GLN HE22 H 6.70 0.05 1 451 41 41 GLN HG2 H 2.12 0.05 2 452 41 41 GLN HG3 H 2.12 0.05 2 453 41 41 GLN C C 177.31 0.10 1 454 41 41 GLN CA C 54.48 0.10 1 455 41 41 GLN CB C 28.40 0.10 1 456 41 41 GLN CG C 33.80 0.10 1 457 41 41 GLN N N 118.22 0.10 1 458 41 41 GLN NE2 N 109.90 0.10 1 459 42 42 ASN H H 8.64 0.05 1 460 42 42 ASN HA H 5.11 0.05 1 461 42 42 ASN HB2 H 2.68 0.05 2 462 42 42 ASN HB3 H 2.41 0.05 2 463 42 42 ASN HD21 H 7.48 0.05 2 464 42 42 ASN HD22 H 6.68 0.05 2 465 42 42 ASN CA C 51.40 0.10 1 466 42 42 ASN CB C 39.30 0.10 1 467 42 42 ASN N N 116.20 0.10 1 468 42 42 ASN ND2 N 112.20 0.10 1 469 43 43 PRO HA H 4.66 0.05 1 470 43 43 PRO HB2 H 2.19 0.05 2 471 43 43 PRO HB3 H 1.80 0.05 2 472 43 43 PRO HD2 H 3.16 0.05 2 473 43 43 PRO HD3 H 3.51 0.05 2 474 43 43 PRO HG2 H 1.82 0.05 2 475 43 43 PRO HG3 H 1.82 0.05 2 476 43 43 PRO CA C 62.50 0.10 1 477 43 43 PRO CB C 31.80 0.10 1 478 43 43 PRO CD C 49.80 0.10 1 479 43 43 PRO CG C 27.30 0.10 1 480 44 44 THR H H 8.68 0.05 1 481 44 44 THR HA H 4.37 0.05 1 482 44 44 THR HB H 4.66 0.05 1 483 44 44 THR HG2 H 1.24 0.05 1 484 44 44 THR CA C 60.90 0.10 1 485 44 44 THR CB C 71.20 0.10 1 486 44 44 THR CG2 C 21.80 0.10 1 487 44 44 THR N N 113.05 0.10 1 488 45 45 GLU H H 8.76 0.05 1 489 45 45 GLU HA H 3.89 0.05 1 490 45 45 GLU HB2 H 1.95 0.05 2 491 45 45 GLU HB3 H 1.94 0.05 2 492 45 45 GLU HG2 H 2.23 0.05 2 493 45 45 GLU HG3 H 2.23 0.05 2 494 45 45 GLU CA C 60.10 0.10 1 495 45 45 GLU CB C 29.00 0.10 1 496 45 45 GLU CG C 36.00 0.10 1 497 45 45 GLU N N 120.79 0.10 1 498 46 46 ALA H H 8.22 0.05 1 499 46 46 ALA HA H 4.00 0.05 1 500 46 46 ALA HB H 1.30 0.05 1 501 46 46 ALA C C 175.16 0.10 1 502 46 46 ALA CA C 55.13 0.10 1 503 46 46 ALA CB C 18.30 0.10 1 504 46 46 ALA N N 120.62 0.10 1 505 47 47 GLU H H 7.64 0.05 1 506 47 47 GLU HA H 3.90 0.05 1 507 47 47 GLU HB2 H 1.80 0.05 2 508 47 47 GLU HB3 H 1.75 0.05 2 509 47 47 GLU HG2 H 2.18 0.05 2 510 47 47 GLU HG3 H 2.29 0.05 2 511 47 47 GLU C C 178.95 0.10 1 512 47 47 GLU CA C 59.21 0.10 1 513 47 47 GLU CB C 30.10 0.10 1 514 47 47 GLU CG C 37.60 0.10 1 515 47 47 GLU N N 118.83 0.10 1 516 48 48 LEU H H 8.11 0.05 1 517 48 48 LEU HA H 3.95 0.05 1 518 48 48 LEU HB2 H 2.09 0.05 2 519 48 48 LEU HB3 H 1.19 0.05 2 520 48 48 LEU HD1 H 0.70 0.05 1 521 48 48 LEU HD2 H 0.79 0.05 1 522 48 48 LEU HG H 1.48 0.05 1 523 48 48 LEU C C 180.39 0.10 1 524 48 48 LEU CA C 58.20 0.10 1 525 48 48 LEU CB C 42.40 0.10 1 526 48 48 LEU CD1 C 23.50 0.10 1 527 48 48 LEU CD2 C 25.50 0.10 1 528 48 48 LEU CG C 26.80 0.10 1 529 48 48 LEU N N 120.50 0.10 1 530 49 49 GLN H H 8.19 0.05 1 531 49 49 GLN HA H 3.75 0.05 1 532 49 49 GLN HB2 H 2.07 0.05 2 533 49 49 GLN HB3 H 2.07 0.05 2 534 49 49 GLN HE21 H 7.46 0.05 1 535 49 49 GLN HE22 H 6.77 0.05 1 536 49 49 GLN HG2 H 2.33 0.05 2 537 49 49 GLN HG3 H 2.40 0.05 2 538 49 49 GLN C C 180.27 0.10 1 539 49 49 GLN CA C 58.59 0.10 1 540 49 49 GLN CB C 28.10 0.10 1 541 49 49 GLN CG C 34.00 0.10 1 542 49 49 GLN N N 118.27 0.10 1 543 49 49 GLN NE2 N 112.80 0.10 1 544 50 50 ASP H H 8.02 0.05 1 545 50 50 ASP HA H 4.33 0.05 1 546 50 50 ASP HB2 H 2.58 0.05 2 547 50 50 ASP HB3 H 2.70 0.05 2 548 50 50 ASP C C 178.63 0.10 1 549 50 50 ASP CA C 57.65 0.10 1 550 50 50 ASP CB C 40.50 0.10 1 551 50 50 ASP N N 119.85 0.10 1 552 51 51 MET H H 7.73 0.05 1 553 51 51 MET HA H 3.94 0.05 1 554 51 51 MET HB2 H 2.17 0.05 2 555 51 51 MET HB3 H 1.95 0.05 2 556 51 51 MET HE H 1.98 0.05 1 557 51 51 MET HG2 H 2.39 0.05 2 558 51 51 MET HG3 H 2.68 0.05 2 559 51 51 MET C C 178.59 0.10 1 560 51 51 MET CA C 59.30 0.10 1 561 51 51 MET CB C 33.20 0.10 1 562 51 51 MET CE C 17.25 0.10 1 563 51 51 MET CG C 32.50 0.10 1 564 51 51 MET N N 119.30 0.10 1 565 52 52 ILE H H 7.60 0.05 1 566 52 52 ILE HA H 3.42 0.05 1 567 52 52 ILE HB H 1.85 0.05 1 568 52 52 ILE HD1 H 0.61 0.05 1 569 52 52 ILE HG12 H 1.56 0.05 1 570 52 52 ILE HG13 H 0.99 0.05 1 571 52 52 ILE HG2 H 0.59 0.05 1 572 52 52 ILE C C 178.71 0.10 1 573 52 52 ILE CA C 64.59 0.10 1 574 52 52 ILE CB C 37.10 0.10 1 575 52 52 ILE CD1 C 12.50 0.10 1 576 52 52 ILE CG1 C 29.20 0.10 1 577 52 52 ILE CG2 C 16.05 0.10 1 578 52 52 ILE N N 118.05 0.10 1 579 53 53 ASN H H 8.57 0.05 1 580 53 53 ASN HA H 4.29 0.05 1 581 53 53 ASN HB2 H 2.89 0.05 2 582 53 53 ASN HB3 H 2.77 0.05 2 583 53 53 ASN HD21 H 6.88 0.05 2 584 53 53 ASN HD22 H 7.76 0.05 2 585 53 53 ASN CA C 55.90 0.10 1 586 53 53 ASN CB C 38.00 0.10 1 587 53 53 ASN N N 117.82 0.10 1 588 53 53 ASN ND2 N 111.90 0.10 1 589 54 54 GLU H H 7.42 0.05 1 590 54 54 GLU HA H 3.91 0.05 1 591 54 54 GLU HB2 H 2.02 0.05 2 592 54 54 GLU HB3 H 1.95 0.05 2 593 54 54 GLU HG2 H 2.32 0.05 2 594 54 54 GLU HG3 H 2.18 0.05 2 595 54 54 GLU CA C 58.89 0.10 1 596 54 54 GLU CB C 30.30 0.10 1 597 54 54 GLU CG C 36.30 0.10 1 598 54 54 GLU N N 116.25 0.10 1 599 55 55 VAL H H 7.09 0.05 1 600 55 55 VAL HA H 4.27 0.05 1 601 55 55 VAL HB H 2.18 0.05 1 602 55 55 VAL HG1 H 0.78 0.05 1 603 55 55 VAL HG2 H 0.82 0.05 1 604 55 55 VAL C C 177.39 0.10 1 605 55 55 VAL CA C 60.90 0.10 1 606 55 55 VAL CB C 33.00 0.10 1 607 55 55 VAL CG1 C 22.10 0.10 1 608 55 55 VAL CG2 C 19.90 0.10 1 609 55 55 VAL N N 110.10 0.10 1 610 56 56 ASP H H 7.58 0.05 1 611 56 56 ASP HA H 4.47 0.05 1 612 56 56 ASP HB2 H 2.40 0.05 2 613 56 56 ASP HB3 H 2.56 0.05 2 614 56 56 ASP CA C 54.00 0.10 1 615 56 56 ASP CB C 40.10 0.10 1 616 56 56 ASP N N 121.43 0.10 1 617 57 57 ALA H H 8.28 0.05 1 618 57 57 ALA HA H 4.11 0.05 1 619 57 57 ALA HB H 1.44 0.05 1 620 57 57 ALA C C 175.74 0.10 1 621 57 57 ALA CA C 54.25 0.10 1 622 57 57 ALA CB C 19.40 0.10 1 623 57 57 ALA N N 131.77 0.10 1 624 58 58 ASP H H 8.08 0.05 1 625 58 58 ASP HA H 4.54 0.05 1 626 58 58 ASP HB2 H 2.98 0.05 2 627 58 58 ASP HB3 H 2.56 0.05 2 628 58 58 ASP C C 176.17 0.10 1 629 58 58 ASP CA C 52.59 0.10 1 630 58 58 ASP CB C 39.60 0.10 1 631 58 58 ASP N N 113.82 0.10 1 632 59 59 GLY H H 7.49 0.05 1 633 59 59 GLY HA2 H 3.70 0.05 1 634 59 59 GLY HA3 H 3.87 0.05 1 635 59 59 GLY C C 178.71 0.10 1 636 59 59 GLY CA C 47.20 0.10 1 637 59 59 GLY N N 108.36 0.10 1 638 60 60 ASN H H 8.03 0.05 1 639 60 60 ASN HA H 4.54 0.05 1 640 60 60 ASN HB2 H 2.57 0.05 2 641 60 60 ASN HB3 H 3.32 0.05 2 642 60 60 ASN HD21 H 7.30 0.05 2 643 60 60 ASN HD22 H 6.71 0.05 2 644 60 60 ASN CA C 52.73 0.10 1 645 60 60 ASN CB C 37.90 0.10 1 646 60 60 ASN N N 118.61 0.10 1 647 60 60 ASN ND2 N 111.60 0.10 1 648 61 61 GLY H H 10.50 0.05 1 649 61 61 GLY HA2 H 3.37 0.05 1 650 61 61 GLY HA3 H 4.13 0.05 1 651 61 61 GLY C C 175.00 0.10 1 652 61 61 GLY CA C 45.50 0.10 1 653 61 61 GLY N N 113.42 0.10 1 654 62 62 THR H H 7.57 0.05 1 655 62 62 THR HA H 4.66 0.05 1 656 62 62 THR HB H 3.92 0.05 1 657 62 62 THR HG2 H 1.02 0.05 1 658 62 62 THR C C 176.88 0.10 1 659 62 62 THR CA C 59.50 0.10 1 660 62 62 THR CB C 72.10 0.10 1 661 62 62 THR CG2 C 22.30 0.10 1 662 62 62 THR N N 108.77 0.10 1 663 63 63 ILE H H 8.73 0.05 1 664 63 63 ILE HA H 5.10 0.05 1 665 63 63 ILE HB H 1.99 0.05 1 666 63 63 ILE HD1 H 0.71 0.05 1 667 63 63 ILE HG12 H 1.71 0.05 1 668 63 63 ILE HG13 H 1.02 0.05 1 669 63 63 ILE HG2 H 1.14 0.05 1 670 63 63 ILE C C 173.29 0.10 1 671 63 63 ILE CA C 59.60 0.10 1 672 63 63 ILE CB C 39.30 0.10 1 673 63 63 ILE CD1 C 13.10 0.10 1 674 63 63 ILE CG1 C 29.00 0.10 1 675 63 63 ILE CG2 C 18.50 0.10 1 676 63 63 ILE N N 123.62 0.10 1 677 64 64 ASP H H 8.72 0.05 1 678 64 64 ASP HA H 5.32 0.05 1 679 64 64 ASP HB2 H 2.88 0.05 2 680 64 64 ASP HB3 H 2.73 0.05 2 681 64 64 ASP C C 173.25 0.10 1 682 64 64 ASP CA C 52.10 0.10 1 683 64 64 ASP CB C 42.10 0.10 1 684 64 64 ASP N N 128.00 0.10 1 685 65 65 PHE H H 8.86 0.05 1 686 65 65 PHE HA H 3.88 0.05 1 687 65 65 PHE HB2 H 2.70 0.05 2 688 65 65 PHE HB3 H 1.95 0.05 2 689 65 65 PHE HD1 H 7.07 0.05 1 690 65 65 PHE HD2 H 7.07 0.05 1 691 65 65 PHE HE1 H 6.85 0.05 1 692 65 65 PHE HE2 H 6.85 0.05 1 693 65 65 PHE HZ H 7.95 0.05 1 694 65 65 PHE C C 175.63 0.10 1 695 65 65 PHE CA C 62.00 0.10 1 696 65 65 PHE CB C 37.30 0.10 1 697 65 65 PHE CD1 C 131.90 0.10 1 698 65 65 PHE CD2 C 131.90 0.10 1 699 65 65 PHE CE1 C 131.70 0.10 1 700 65 65 PHE CE2 C 131.70 0.10 1 701 65 65 PHE CZ C 133.40 0.10 1 702 65 65 PHE N N 118.73 0.10 1 703 66 66 PRO HA H 3.80 0.05 1 704 66 66 PRO HB2 H 2.11 0.05 2 705 66 66 PRO HB3 H 1.79 0.05 2 706 66 66 PRO HD2 H 3.01 0.05 2 707 66 66 PRO HD3 H 3.66 0.05 2 708 66 66 PRO HG2 H 1.81 0.05 2 709 66 66 PRO HG3 H 1.17 0.05 2 710 66 66 PRO C C 176.26 0.10 1 711 66 66 PRO CA C 66.80 0.10 1 712 66 66 PRO CB C 30.20 0.10 1 713 66 66 PRO CD C 48.96 0.10 1 714 66 66 PRO CG C 28.20 0.10 1 715 67 67 GLU H H 7.86 0.05 1 716 67 67 GLU HA H 3.92 0.05 1 717 67 67 GLU HB2 H 2.40 0.05 2 718 67 67 GLU HB3 H 1.94 0.05 2 719 67 67 GLU HG2 H 2.18 0.05 2 720 67 67 GLU HG3 H 2.22 0.05 2 721 67 67 GLU CA C 59.60 0.10 1 722 67 67 GLU CB C 29.70 0.10 1 723 67 67 GLU CG C 36.10 0.10 1 724 67 67 GLU N N 119.90 0.10 1 725 68 68 PHE H H 8.69 0.05 1 726 68 68 PHE HA H 3.86 0.05 1 727 68 68 PHE HB2 H 3.35 0.05 2 728 68 68 PHE HB3 H 3.06 0.05 2 729 68 68 PHE HD1 H 6.85 0.05 1 730 68 68 PHE HD2 H 6.85 0.05 1 731 68 68 PHE HE1 H 7.15 0.05 1 732 68 68 PHE HE2 H 7.15 0.05 1 733 68 68 PHE C C 177.62 0.10 1 734 68 68 PHE CA C 61.75 0.10 1 735 68 68 PHE CB C 40.12 0.10 1 736 68 68 PHE CD1 C 132.00 0.10 1 737 68 68 PHE CD2 C 132.00 0.10 1 738 68 68 PHE CE1 C 131.70 0.10 1 739 68 68 PHE CE2 C 131.70 0.10 1 740 68 68 PHE N N 123.70 0.10 1 741 69 69 LEU H H 8.47 0.05 1 742 69 69 LEU HA H 3.25 0.05 1 743 69 69 LEU HB2 H 1.07 0.05 2 744 69 69 LEU HB3 H 1.35 0.05 2 745 69 69 LEU HD1 H 0.53 0.05 1 746 69 69 LEU HD2 H 0.56 0.05 1 747 69 69 LEU HG H 0.91 0.05 1 748 69 69 LEU CA C 57.80 0.10 1 749 69 69 LEU CB C 41.10 0.10 1 750 69 69 LEU CD1 C 24.20 0.10 1 751 69 69 LEU CD2 C 25.40 0.10 1 752 69 69 LEU CG C 25.50 0.10 1 753 69 69 LEU N N 119.00 0.10 1 754 70 70 THR H H 7.55 0.05 1 755 70 70 THR HA H 3.69 0.05 1 756 70 70 THR HB H 4.14 0.05 1 757 70 70 THR HG2 H 1.14 0.05 1 758 70 70 THR CA C 66.57 0.10 1 759 70 70 THR CB C 68.10 0.10 1 760 70 70 THR CG2 C 21.70 0.10 1 761 70 70 THR N N 115.51 0.10 1 762 71 71 MET H H 7.67 0.05 1 763 71 71 MET HA H 3.64 0.05 1 764 71 71 MET HB2 H 1.97 0.05 2 765 71 71 MET HB3 H 1.43 0.05 2 766 71 71 MET HE H 1.65 0.05 1 767 71 71 MET HG2 H 2.02 0.05 2 768 71 71 MET HG3 H 2.35 0.05 2 769 71 71 MET C C 179.11 0.10 1 770 71 71 MET CA C 59.00 0.10 1 771 71 71 MET CB C 33.60 0.10 1 772 71 71 MET CE C 17.40 0.10 1 773 71 71 MET CG C 31.60 0.10 1 774 71 71 MET N N 119.90 0.10 1 775 72 72 MET H H 8.00 0.05 1 776 72 72 MET HA H 3.86 0.05 1 777 72 72 MET HB2 H 1.38 0.05 2 778 72 72 MET HB3 H 0.92 0.05 2 779 72 72 MET HE H 1.58 0.05 1 780 72 72 MET HG2 H 1.24 0.05 2 781 72 72 MET HG3 H 1.24 0.05 2 782 72 72 MET CA C 55.92 0.10 1 783 72 72 MET CB C 33.60 0.10 1 784 72 72 MET CE C 17.73 0.10 1 785 72 72 MET CG C 32.30 0.10 1 786 72 72 MET N N 117.26 0.10 1 787 73 73 ALA H H 8.18 0.05 1 788 73 73 ALA HA H 3.99 0.05 1 789 73 73 ALA HB H 1.31 0.05 1 790 73 73 ALA CA C 55.00 0.10 1 791 73 73 ALA CB C 17.80 0.10 1 792 73 73 ALA N N 121.90 0.10 1 793 74 74 ARG H H 7.44 0.05 1 794 74 74 ARG HA H 3.94 0.05 1 795 74 74 ARG HB2 H 1.76 0.05 2 796 74 74 ARG HB3 H 1.76 0.05 2 797 74 74 ARG HD2 H 3.01 0.05 2 798 74 74 ARG HD3 H 3.01 0.05 2 799 74 74 ARG HG2 H 1.54 0.05 2 800 74 74 ARG HG3 H 1.67 0.05 2 801 74 74 ARG C C 178.64 0.10 1 802 74 74 ARG CA C 58.41 0.10 1 803 74 74 ARG CB C 30.00 0.10 1 804 74 74 ARG CD C 43.50 0.10 1 805 74 74 ARG CG C 27.30 0.10 1 806 74 74 ARG N N 117.20 0.10 1 807 75 75 LYS H H 7.79 0.05 1 808 75 75 LYS HA H 4.21 0.05 1 809 75 75 LYS HB2 H 1.76 0.05 2 810 75 75 LYS HB3 H 1.76 0.05 2 811 75 75 LYS HD2 H 1.59 0.05 2 812 75 75 LYS HD3 H 1.59 0.05 2 813 75 75 LYS HE2 H 2.90 0.05 1 814 75 75 LYS HE3 H 2.90 0.05 1 815 75 75 LYS HG2 H 1.37 0.05 2 816 75 75 LYS HG3 H 1.37 0.05 2 817 75 75 LYS C C 179.73 0.10 1 818 75 75 LYS CA C 56.66 0.10 1 819 75 75 LYS CB C 32.80 0.10 1 820 75 75 LYS CD C 28.90 0.10 1 821 75 75 LYS CE C 42.00 0.10 1 822 75 75 LYS CG C 24.50 0.10 1 823 75 75 LYS N N 118.60 0.10 1 824 76 76 MET H H 7.84 0.05 1 825 76 76 MET HA H 4.23 0.05 1 826 76 76 MET HB2 H 2.11 0.05 2 827 76 76 MET HB3 H 2.00 0.05 2 828 76 76 MET HE H 2.01 0.05 1 829 76 76 MET HG2 H 2.51 0.05 2 830 76 76 MET HG3 H 2.62 0.05 2 831 76 76 MET C C 177.82 0.10 1 832 76 76 MET CA C 57.40 0.10 1 833 76 76 MET CB C 33.10 0.10 1 834 76 76 MET CE C 17.05 0.10 1 835 76 76 MET CG C 32.10 0.10 1 836 76 76 MET N N 118.90 0.10 1 837 77 77 LYS H H 7.76 0.05 1 838 77 77 LYS HA H 4.20 0.05 1 839 77 77 LYS HB2 H 1.74 0.05 2 840 77 77 LYS HB3 H 1.74 0.05 2 841 77 77 LYS HD3 H 1.55 0.05 2 842 77 77 LYS HE2 H 2.90 0.05 1 843 77 77 LYS HE3 H 2.90 0.05 1 844 77 77 LYS HG2 H 1.38 0.05 2 845 77 77 LYS HG3 H 1.38 0.05 2 846 77 77 LYS CA C 57.00 0.10 1 847 77 77 LYS CB C 32.90 0.10 1 848 77 77 LYS CD C 29.00 0.10 1 849 77 77 LYS CE C 42.00 0.10 1 850 77 77 LYS CG C 24.60 0.10 1 851 77 77 LYS N N 120.68 0.10 1 852 78 78 ASP H H 8.22 0.05 1 853 78 78 ASP HA H 4.56 0.05 1 854 78 78 ASP HB2 H 2.67 0.05 2 855 78 78 ASP HB3 H 2.56 0.05 2 856 78 78 ASP C C 176.68 0.10 1 857 78 78 ASP CA C 55.00 0.10 1 858 78 78 ASP CB C 41.00 0.10 1 859 78 78 ASP N N 121.80 0.10 1 860 79 79 THR H H 8.05 0.05 1 861 79 79 THR HA H 4.19 0.05 1 862 79 79 THR HB H 4.17 0.05 1 863 79 79 THR HG2 H 1.11 0.05 1 864 79 79 THR CA C 62.50 0.10 1 865 79 79 THR CB C 69.90 0.10 1 866 79 79 THR CG2 C 21.60 0.10 1 867 79 79 THR N N 114.79 0.10 1 868 80 80 ASP H H 8.36 0.05 1 869 80 80 ASP HA H 4.56 0.05 1 870 80 80 ASP HB2 H 2.46 0.05 2 871 80 80 ASP HB3 H 2.58 0.05 2 872 80 80 ASP C C 176.76 0.10 1 873 80 80 ASP CA C 55.20 0.10 1 874 80 80 ASP CB C 41.30 0.10 1 875 80 80 ASP N N 123.22 0.10 1 876 81 81 SER H H 8.36 0.05 1 877 81 81 SER HA H 4.33 0.05 1 878 81 81 SER HB2 H 3.86 0.05 2 879 81 81 SER HB3 H 3.97 0.05 2 880 81 81 SER C C 174.70 0.10 1 881 81 81 SER CA C 59.30 0.10 1 882 81 81 SER CB C 63.80 0.10 1 883 81 81 SER N N 117.15 0.10 1 884 82 82 GLU H H 8.40 0.05 1 885 82 82 GLU HA H 4.06 0.05 1 886 82 82 GLU HB2 H 2.02 0.05 2 887 82 82 GLU HB3 H 2.26 0.05 2 888 82 82 GLU HG2 H 2.30 0.05 2 889 82 82 GLU HG3 H 2.30 0.05 2 890 82 82 GLU C C 176.84 0.10 1 891 82 82 GLU CA C 58.60 0.10 1 892 82 82 GLU CB C 29.50 0.10 1 893 82 82 GLU CG C 36.20 0.10 1 894 82 82 GLU N N 122.46 0.10 1 895 83 83 GLU H H 8.23 0.05 1 896 83 83 GLU HA H 3.96 0.05 1 897 83 83 GLU HB2 H 1.83 0.05 2 898 83 83 GLU HB3 H 1.99 0.05 2 899 83 83 GLU HG2 H 2.20 0.05 2 900 83 83 GLU HG3 H 2.27 0.05 2 901 83 83 GLU C C 175.47 0.10 1 902 83 83 GLU CA C 59.70 0.10 1 903 83 83 GLU CB C 29.40 0.10 1 904 83 83 GLU CG C 37.00 0.10 1 905 83 83 GLU N N 119.50 0.10 1 906 84 84 GLU H H 8.05 0.05 1 907 84 84 GLU HA H 4.04 0.05 1 908 84 84 GLU HB2 H 2.23 0.05 2 909 84 84 GLU HB3 H 1.84 0.05 2 910 84 84 GLU HG2 H 2.20 0.05 2 911 84 84 GLU HG3 H 2.24 0.05 2 912 84 84 GLU C C 175.12 0.10 1 913 84 84 GLU CA C 59.40 0.10 1 914 84 84 GLU CB C 30.30 0.10 1 915 84 84 GLU CG C 36.80 0.10 1 916 84 84 GLU N N 118.90 0.10 1 917 85 85 ILE H H 7.94 0.05 1 918 85 85 ILE HA H 3.96 0.05 1 919 85 85 ILE HB H 2.09 0.05 1 920 85 85 ILE HD1 H 0.70 0.05 1 921 85 85 ILE HG12 H 1.01 0.05 1 922 85 85 ILE HG13 H 1.71 0.05 1 923 85 85 ILE HG2 H 1.03 0.05 1 924 85 85 ILE C C 178.68 0.10 1 925 85 85 ILE CA C 64.70 0.10 1 926 85 85 ILE CB C 37.30 0.10 1 927 85 85 ILE CD1 C 13.20 0.10 1 928 85 85 ILE CG1 C 29.20 0.10 1 929 85 85 ILE CG2 C 19.20 0.10 1 930 85 85 ILE N N 122.02 0.10 1 931 86 86 ARG H H 8.33 0.05 1 932 86 86 ARG HA H 4.03 0.05 1 933 86 86 ARG HB2 H 1.75 0.05 2 934 86 86 ARG HB3 H 1.76 0.05 2 935 86 86 ARG HD2 H 2.87 0.05 2 936 86 86 ARG HD3 H 2.86 0.05 2 937 86 86 ARG HG2 H 1.63 0.05 2 938 86 86 ARG HG3 H 1.47 0.05 2 939 86 86 ARG C C 179.65 0.10 1 940 86 86 ARG CA C 60.00 0.10 1 941 86 86 ARG CB C 29.80 0.10 1 942 86 86 ARG CD C 43.10 0.10 1 943 86 86 ARG CG C 27.60 0.10 1 944 86 86 ARG N N 121.70 0.10 1 945 87 87 GLU H H 8.06 0.05 1 946 87 87 GLU HA H 4.04 0.05 1 947 87 87 GLU HB2 H 1.97 0.05 2 948 87 87 GLU HB3 H 2.01 0.05 2 949 87 87 GLU HG2 H 2.24 0.05 2 950 87 87 GLU HG3 H 2.24 0.05 2 951 87 87 GLU C C 177.93 0.10 1 952 87 87 GLU CA C 59.06 0.10 1 953 87 87 GLU CB C 29.50 0.10 1 954 87 87 GLU CG C 36.50 0.10 1 955 87 87 GLU N N 118.50 0.10 1 956 88 88 ALA H H 7.86 0.05 1 957 88 88 ALA HA H 4.11 0.05 1 958 88 88 ALA HB H 1.70 0.05 1 959 88 88 ALA C C 179.34 0.10 1 960 88 88 ALA CA C 55.10 0.10 1 961 88 88 ALA CB C 17.63 0.10 1 962 88 88 ALA N N 121.84 0.10 1 963 89 89 PHE H H 8.44 0.05 1 964 89 89 PHE HA H 3.04 0.05 1 965 89 89 PHE HB2 H 3.13 0.05 2 966 89 89 PHE HB3 H 2.90 0.05 2 967 89 89 PHE HD1 H 7.16 0.05 1 968 89 89 PHE HD2 H 7.16 0.05 1 969 89 89 PHE HE1 H 6.50 0.05 1 970 89 89 PHE HE2 H 6.50 0.05 1 971 89 89 PHE HZ H 6.90 0.05 1 972 89 89 PHE C C 178.64 0.10 1 973 89 89 PHE CA C 62.09 0.10 1 974 89 89 PHE CB C 39.25 0.10 1 975 89 89 PHE CD1 C 131.40 0.10 1 976 89 89 PHE CD2 C 131.40 0.10 1 977 89 89 PHE CE1 C 131.30 0.10 1 978 89 89 PHE CE2 C 131.30 0.10 1 979 89 89 PHE CZ C 131.50 0.10 1 980 89 89 PHE N N 119.00 0.10 1 981 90 90 ARG H H 7.63 0.05 1 982 90 90 ARG HA H 3.77 0.05 1 983 90 90 ARG HB2 H 1.84 0.05 2 984 90 90 ARG HB3 H 1.84 0.05 2 985 90 90 ARG HD2 H 3.12 0.05 2 986 90 90 ARG HD3 H 3.12 0.05 2 987 90 90 ARG HG2 H 1.56 0.05 2 988 90 90 ARG HG3 H 1.56 0.05 2 989 90 90 ARG C C 179.31 0.10 1 990 90 90 ARG CA C 58.90 0.10 1 991 90 90 ARG CB C 30.30 0.10 1 992 90 90 ARG CD C 43.53 0.10 1 993 90 90 ARG CG C 27.90 0.10 1 994 90 90 ARG N N 115.76 0.10 1 995 91 91 VAL H H 7.38 0.05 1 996 91 91 VAL HA H 3.37 0.05 1 997 91 91 VAL HB H 2.04 0.05 1 998 91 91 VAL HG1 H 0.91 0.05 1 999 91 91 VAL HG2 H 0.53 0.05 1 1000 91 91 VAL C C 176.60 0.10 1 1001 91 91 VAL CA C 65.70 0.10 1 1002 91 91 VAL CB C 31.50 0.10 1 1003 91 91 VAL CG1 C 22.80 0.10 1 1004 91 91 VAL CG2 C 21.00 0.10 1 1005 91 91 VAL N N 118.21 0.10 1 1006 92 92 PHE H H 7.28 0.05 1 1007 92 92 PHE HA H 4.12 0.05 1 1008 92 92 PHE HB2 H 2.58 0.05 2 1009 92 92 PHE HB3 H 3.30 0.05 2 1010 92 92 PHE HD1 H 7.12 0.05 1 1011 92 92 PHE HD2 H 7.12 0.05 1 1012 92 92 PHE HE1 H 6.95 0.05 1 1013 92 92 PHE HE2 H 6.95 0.05 1 1014 92 92 PHE HZ H 7.09 0.05 1 1015 92 92 PHE C C 178.12 0.10 1 1016 92 92 PHE CA C 60.06 0.10 1 1017 92 92 PHE CB C 40.50 0.10 1 1018 92 92 PHE CD1 C 130.30 0.10 1 1019 92 92 PHE CD2 C 130.30 0.10 1 1020 92 92 PHE CE1 C 129.50 0.10 1 1021 92 92 PHE CE2 C 129.50 0.10 1 1022 92 92 PHE CZ C 130.10 0.10 1 1023 92 92 PHE N N 116.00 0.10 1 1024 93 93 ASP H H 7.75 0.05 1 1025 93 93 ASP HA H 4.44 0.05 1 1026 93 93 ASP HB2 H 2.20 0.05 2 1027 93 93 ASP HB3 H 1.28 0.05 2 1028 93 93 ASP C C 177.27 0.10 1 1029 93 93 ASP CA C 52.33 0.10 1 1030 93 93 ASP CB C 38.40 0.10 1 1031 93 93 ASP N N 116.80 0.10 1 1032 94 94 LYS H H 7.64 0.05 1 1033 94 94 LYS HA H 3.81 0.05 1 1034 94 94 LYS HB2 H 1.75 0.05 2 1035 94 94 LYS HB3 H 1.75 0.05 2 1036 94 94 LYS HD2 H 1.53 0.05 2 1037 94 94 LYS HD3 H 1.54 0.05 2 1038 94 94 LYS HE2 H 2.76 0.05 1 1039 94 94 LYS HE3 H 2.72 0.05 1 1040 94 94 LYS HG2 H 1.43 0.05 2 1041 94 94 LYS HG3 H 1.34 0.05 2 1042 94 94 LYS C C 177.03 0.10 1 1043 94 94 LYS CA C 59.09 0.10 1 1044 94 94 LYS CB C 32.60 0.10 1 1045 94 94 LYS CD C 28.60 0.10 1 1046 94 94 LYS CE C 41.80 0.10 1 1047 94 94 LYS CG C 24.25 0.10 1 1048 94 94 LYS N N 125.83 0.10 1 1049 95 95 ASP H H 8.09 0.05 1 1050 95 95 ASP HA H 4.46 0.05 1 1051 95 95 ASP HB2 H 2.56 0.05 2 1052 95 95 ASP HB3 H 2.98 0.05 2 1053 95 95 ASP C C 177.55 0.10 1 1054 95 95 ASP CA C 52.70 0.10 1 1055 95 95 ASP CB C 39.65 0.10 1 1056 95 95 ASP N N 114.02 0.10 1 1057 96 96 GLY H H 7.69 0.05 1 1058 96 96 GLY HA2 H 3.72 0.05 1 1059 96 96 GLY HA3 H 3.75 0.05 1 1060 96 96 GLY C C 178.32 0.10 1 1061 96 96 GLY CA C 47.20 0.10 1 1062 96 96 GLY N N 109.30 0.10 1 1063 97 97 ASN H H 8.23 0.05 1 1064 97 97 ASN HA H 4.54 0.05 1 1065 97 97 ASN HB2 H 2.57 0.05 2 1066 97 97 ASN HB3 H 3.31 0.05 2 1067 97 97 ASN HD21 H 7.99 0.05 2 1068 97 97 ASN HD22 H 7.30 0.05 2 1069 97 97 ASN CA C 52.70 0.10 1 1070 97 97 ASN CB C 38.10 0.10 1 1071 97 97 ASN N N 119.60 0.10 1 1072 97 97 ASN ND2 N 116.40 0.10 1 1073 98 98 GLY H H 10.55 0.05 1 1074 98 98 GLY HA2 H 3.32 0.05 1 1075 98 98 GLY HA3 H 3.93 0.05 1 1076 98 98 GLY C C 177.94 0.10 1 1077 98 98 GLY CA C 45.20 0.10 1 1078 98 98 GLY N N 112.90 0.10 1 1079 99 99 TYR H H 7.53 0.05 1 1080 99 99 TYR HA H 4.96 0.05 1 1081 99 99 TYR HB2 H 2.40 0.05 2 1082 99 99 TYR HB3 H 2.40 0.05 2 1083 99 99 TYR HD1 H 6.64 0.05 1 1084 99 99 TYR HD2 H 6.64 0.05 1 1085 99 99 TYR HE1 H 6.80 0.05 1 1086 99 99 TYR HE2 H 6.80 0.05 1 1087 99 99 TYR C C 176.13 0.10 1 1088 99 99 TYR CA C 56.00 0.10 1 1089 99 99 TYR CB C 43.00 0.10 1 1090 99 99 TYR CD1 C 133.40 0.10 1 1091 99 99 TYR CD2 C 133.40 0.10 1 1092 99 99 TYR CE1 C 118.30 0.10 1 1093 99 99 TYR CE2 C 118.30 0.10 1 1094 99 99 TYR N N 115.89 0.10 1 1095 100 100 ILE H H 10.04 0.05 1 1096 100 100 ILE HA H 4.68 0.05 1 1097 100 100 ILE HB H 1.76 0.05 1 1098 100 100 ILE HD1 H 0.23 0.05 1 1099 100 100 ILE HG12 H 0.22 0.05 1 1100 100 100 ILE HG13 H 1.12 0.05 1 1101 100 100 ILE HG2 H 0.83 0.05 1 1102 100 100 ILE C C 172.47 0.10 1 1103 100 100 ILE CA C 60.50 0.10 1 1104 100 100 ILE CB C 38.80 0.10 1 1105 100 100 ILE CD1 C 15.40 0.10 1 1106 100 100 ILE CG1 C 27.00 0.10 1 1107 100 100 ILE CG2 C 17.60 0.10 1 1108 100 100 ILE N N 127.36 0.10 1 1109 101 101 SER H H 8.85 0.05 1 1110 101 101 SER HA H 4.73 0.05 1 1111 101 101 SER HB2 H 4.33 0.05 2 1112 101 101 SER HB3 H 3.85 0.05 2 1113 101 101 SER C C 174.58 0.10 1 1114 101 101 SER CA C 56.00 0.10 1 1115 101 101 SER CB C 66.70 0.10 1 1116 101 101 SER N N 123.70 0.10 1 1117 102 102 ALA H H 9.12 0.05 1 1118 102 102 ALA HA H 3.83 0.05 1 1119 102 102 ALA HB H 1.37 0.05 1 1120 102 102 ALA C C 175.55 0.10 1 1121 102 102 ALA CA C 55.97 0.10 1 1122 102 102 ALA CB C 18.00 0.10 1 1123 102 102 ALA N N 122.87 0.10 1 1124 103 103 ALA H H 8.17 0.05 1 1125 103 103 ALA HA H 3.97 0.05 1 1126 103 103 ALA HB H 1.33 0.05 1 1127 103 103 ALA C C 175.24 0.10 1 1128 103 103 ALA CA C 55.28 0.10 1 1129 103 103 ALA CB C 18.50 0.10 1 1130 103 103 ALA N N 118.45 0.10 1 1131 104 104 GLU H H 7.80 0.05 1 1132 104 104 GLU HA H 3.94 0.05 1 1133 104 104 GLU HB2 H 1.98 0.05 2 1134 104 104 GLU HB3 H 2.23 0.05 2 1135 104 104 GLU HG2 H 2.20 0.05 2 1136 104 104 GLU HG3 H 2.20 0.05 2 1137 104 104 GLU C C 179.34 0.10 1 1138 104 104 GLU CA C 59.30 0.10 1 1139 104 104 GLU CB C 29.18 0.10 1 1140 104 104 GLU CG C 36.30 0.10 1 1141 104 104 GLU N N 120.00 0.10 1 1142 105 105 LEU H H 8.50 0.05 1 1143 105 105 LEU HA H 4.05 0.05 1 1144 105 105 LEU HB2 H 1.83 0.05 2 1145 105 105 LEU HB3 H 1.43 0.05 2 1146 105 105 LEU HD1 H 0.85 0.05 1 1147 105 105 LEU HD2 H 0.87 0.05 1 1148 105 105 LEU HG H 1.53 0.05 1 1149 105 105 LEU C C 181.48 0.10 1 1150 105 105 LEU CA C 58.30 0.10 1 1151 105 105 LEU CB C 42.00 0.10 1 1152 105 105 LEU CD1 C 26.30 0.10 1 1153 105 105 LEU CD2 C 24.40 0.10 1 1154 105 105 LEU CG C 26.00 0.10 1 1155 105 105 LEU N N 121.07 0.10 1 1156 106 106 ARG H H 8.54 0.05 1 1157 106 106 ARG HA H 3.71 0.05 1 1158 106 106 ARG HB2 H 1.86 0.05 2 1159 106 106 ARG HB3 H 1.86 0.05 2 1160 106 106 ARG HD2 H 3.13 0.05 2 1161 106 106 ARG HD3 H 3.04 0.05 2 1162 106 106 ARG HG2 H 1.53 0.05 2 1163 106 106 ARG HG3 H 1.53 0.05 2 1164 106 106 ARG C C 179.30 0.10 1 1165 106 106 ARG CA C 59.99 0.10 1 1166 106 106 ARG CB C 30.20 0.10 1 1167 106 106 ARG CD C 44.00 0.10 1 1168 106 106 ARG CG C 27.70 0.10 1 1169 106 106 ARG N N 117.73 0.10 1 1170 107 107 HIS H H 7.83 0.05 1 1171 107 107 HIS HA H 4.22 0.05 1 1172 107 107 HIS HB2 H 3.25 0.05 2 1173 107 107 HIS HB3 H 3.16 0.05 2 1174 107 107 HIS HD1 H 6.38 0.05 1 1175 107 107 HIS HD2 H 6.96 0.05 1 1176 107 107 HIS HE1 H 7.69 0.05 1 1177 107 107 HIS C C 177.97 0.10 1 1178 107 107 HIS CA C 59.70 0.10 1 1179 107 107 HIS CB C 30.80 0.10 1 1180 107 107 HIS CD2 C 120.40 0.10 1 1181 107 107 HIS CE1 C 120.00 0.10 1 1182 107 107 HIS N N 118.40 0.10 1 1183 108 108 VAL H H 7.88 0.05 1 1184 108 108 VAL HA H 3.40 0.05 1 1185 108 108 VAL HB H 1.92 0.05 1 1186 108 108 VAL HG1 H 0.35 0.05 1 1187 108 108 VAL HG2 H 0.78 0.05 1 1188 108 108 VAL CA C 66.30 0.10 1 1189 108 108 VAL CB C 31.90 0.10 1 1190 108 108 VAL CG1 C 20.80 0.10 1 1191 108 108 VAL CG2 C 23.30 0.10 1 1192 108 108 VAL N N 118.87 0.10 1 1193 109 109 MET H H 8.21 0.05 1 1194 109 109 MET HA H 4.22 0.05 1 1195 109 109 MET HB2 H 2.10 0.05 2 1196 109 109 MET HB3 H 2.01 0.05 2 1197 109 109 MET HE H 1.95 0.05 1 1198 109 109 MET HG2 H 2.68 0.05 2 1199 109 109 MET HG3 H 2.52 0.05 2 1200 109 109 MET CA C 57.70 0.10 1 1201 109 109 MET CB C 31.10 0.10 1 1202 109 109 MET CE C 17.50 0.10 1 1203 109 109 MET CG C 33.10 0.10 1 1204 109 109 MET N N 116.22 0.10 1 1205 110 110 THR H H 8.11 0.05 1 1206 110 110 THR HA H 4.05 0.05 1 1207 110 110 THR HB H 4.20 0.05 1 1208 110 110 THR HG2 H 1.14 0.05 1 1209 110 110 THR C C 178.18 0.10 1 1210 110 110 THR CA C 66.02 0.10 1 1211 110 110 THR CB C 68.80 0.10 1 1212 110 110 THR CG2 C 21.50 0.10 1 1213 110 110 THR N N 115.32 0.10 1 1214 111 111 ASN H H 7.78 0.05 1 1215 111 111 ASN HA H 4.39 0.05 1 1216 111 111 ASN HB2 H 2.69 0.05 2 1217 111 111 ASN HB3 H 2.70 0.05 2 1218 111 111 ASN HD21 H 6.40 0.05 2 1219 111 111 ASN HD22 H 7.30 0.05 2 1220 111 111 ASN CA C 55.50 0.10 1 1221 111 111 ASN CB C 38.10 0.10 1 1222 111 111 ASN N N 122.24 0.10 1 1223 111 111 ASN ND2 N 111.40 0.10 1 1224 112 112 LEU H H 7.83 0.05 1 1225 112 112 LEU HA H 4.25 0.05 1 1226 112 112 LEU HB2 H 1.79 0.05 2 1227 112 112 LEU HB3 H 1.61 0.05 2 1228 112 112 LEU HD1 H 0.72 0.05 1 1229 112 112 LEU HD2 H 0.76 0.05 1 1230 112 112 LEU HG H 1.70 0.05 1 1231 112 112 LEU C C 177.74 0.10 1 1232 112 112 LEU CA C 55.36 0.10 1 1233 112 112 LEU CB C 42.10 0.10 1 1234 112 112 LEU CD1 C 22.70 0.10 1 1235 112 112 LEU CD2 C 25.80 0.10 1 1236 112 112 LEU CG C 26.60 0.10 1 1237 112 112 LEU N N 119.16 0.10 1 1238 113 113 GLY H H 7.74 0.05 1 1239 113 113 GLY HA2 H 3.64 0.05 1 1240 113 113 GLY HA3 H 4.13 0.05 1 1241 113 113 GLY C C 178.72 0.10 1 1242 113 113 GLY CA C 45.50 0.10 1 1243 113 113 GLY N N 106.48 0.10 1 1244 114 114 GLU H H 7.86 0.05 1 1245 114 114 GLU HA H 4.33 0.05 1 1246 114 114 GLU HB2 H 1.63 0.05 2 1247 114 114 GLU HB3 H 1.85 0.05 2 1248 114 114 GLU HG2 H 2.00 0.05 2 1249 114 114 GLU HG3 H 2.12 0.05 2 1250 114 114 GLU C C 177.23 0.10 1 1251 114 114 GLU CA C 55.28 0.10 1 1252 114 114 GLU CB C 30.62 0.10 1 1253 114 114 GLU CG C 35.50 0.10 1 1254 114 114 GLU N N 120.54 0.10 1 1255 115 115 LYS H H 8.48 0.05 1 1256 115 115 LYS HA H 4.28 0.05 1 1257 115 115 LYS HB2 H 1.60 0.05 2 1258 115 115 LYS HB3 H 1.68 0.05 2 1259 115 115 LYS HD2 H 1.39 0.05 2 1260 115 115 LYS HD3 H 1.56 0.05 2 1261 115 115 LYS HE2 H 2.84 0.05 1 1262 115 115 LYS HE3 H 2.88 0.05 1 1263 115 115 LYS HG2 H 1.22 0.05 2 1264 115 115 LYS HG3 H 1.30 0.05 2 1265 115 115 LYS C C 174.38 0.10 1 1266 115 115 LYS CA C 55.70 0.10 1 1267 115 115 LYS CB C 32.10 0.10 1 1268 115 115 LYS CD C 29.20 0.10 1 1269 115 115 LYS CE C 42.20 0.10 1 1270 115 115 LYS CG C 24.60 0.10 1 1271 115 115 LYS N N 124.13 0.10 1 1272 116 116 LEU H H 8.07 0.05 1 1273 116 116 LEU HA H 4.68 0.05 1 1274 116 116 LEU HB2 H 1.49 0.05 2 1275 116 116 LEU HB3 H 1.38 0.05 2 1276 116 116 LEU HD1 H 0.70 0.05 1 1277 116 116 LEU HD2 H 0.72 0.05 1 1278 116 116 LEU HG H 1.47 0.05 1 1279 116 116 LEU C C 175.43 0.10 1 1280 116 116 LEU CA C 54.00 0.10 1 1281 116 116 LEU CB C 44.80 0.10 1 1282 116 116 LEU CD1 C 24.00 0.10 1 1283 116 116 LEU CD2 C 27.00 0.10 1 1284 116 116 LEU CG C 27.60 0.10 1 1285 116 116 LEU N N 125.02 0.10 1 1286 117 117 THR H H 9.14 0.05 1 1287 117 117 THR HA H 4.35 0.05 1 1288 117 117 THR HB H 4.66 0.05 1 1289 117 117 THR HG2 H 1.24 0.05 1 1290 117 117 THR C C 175.70 0.10 1 1291 117 117 THR CA C 60.74 0.10 1 1292 117 117 THR CB C 71.20 0.10 1 1293 117 117 THR CG2 C 21.80 0.10 1 1294 117 117 THR N N 114.59 0.10 1 1295 118 118 ASP H H 8.83 0.05 1 1296 118 118 ASP HA H 4.11 0.05 1 1297 118 118 ASP HB2 H 2.66 0.05 2 1298 118 118 ASP HB3 H 2.49 0.05 2 1299 118 118 ASP C C 178.09 0.10 1 1300 118 118 ASP CA C 58.10 0.10 1 1301 118 118 ASP CB C 39.80 0.10 1 1302 118 118 ASP N N 120.99 0.10 1 1303 119 119 GLU H H 8.57 0.05 1 1304 119 119 GLU HA H 3.96 0.05 1 1305 119 119 GLU HB2 H 1.83 0.05 2 1306 119 119 GLU HB3 H 1.96 0.05 2 1307 119 119 GLU HG2 H 2.20 0.05 2 1308 119 119 GLU HG3 H 2.20 0.05 2 1309 119 119 GLU C C 175.51 0.10 1 1310 119 119 GLU CA C 59.80 0.10 1 1311 119 119 GLU CB C 29.00 0.10 1 1312 119 119 GLU CG C 36.30 0.10 1 1313 119 119 GLU N N 119.10 0.10 1 1314 120 120 GLU H H 7.68 0.05 1 1315 120 120 GLU HA H 4.00 0.05 1 1316 120 120 GLU HB2 H 2.33 0.05 2 1317 120 120 GLU HB3 H 1.82 0.05 2 1318 120 120 GLU HG2 H 2.20 0.05 2 1319 120 120 GLU HG3 H 2.31 0.05 2 1320 120 120 GLU C C 178.63 0.10 1 1321 120 120 GLU CA C 59.35 0.10 1 1322 120 120 GLU CB C 30.55 0.10 1 1323 120 120 GLU CG C 36.30 0.10 1 1324 120 120 GLU N N 120.52 0.10 1 1325 121 121 VAL H H 8.01 0.05 1 1326 121 121 VAL HA H 3.50 0.05 1 1327 121 121 VAL HB H 2.13 0.05 1 1328 121 121 VAL HG1 H 0.93 0.05 1 1329 121 121 VAL HG2 H 0.87 0.05 1 1330 121 121 VAL CA C 67.00 0.10 1 1331 121 121 VAL CB C 31.50 0.10 1 1332 121 121 VAL CG1 C 22.30 0.10 1 1333 121 121 VAL CG2 C 23.90 0.10 1 1334 121 121 VAL N N 121.20 0.10 1 1335 122 122 ASP H H 7.96 0.05 1 1336 122 122 ASP HA H 4.23 0.05 1 1337 122 122 ASP HB2 H 2.53 0.05 2 1338 122 122 ASP HB3 H 2.67 0.05 2 1339 122 122 ASP C C 180.16 0.10 1 1340 122 122 ASP CA C 57.60 0.10 1 1341 122 122 ASP CB C 40.30 0.10 1 1342 122 122 ASP N N 119.53 0.10 1 1343 123 123 GLU H H 7.92 0.05 1 1344 123 123 GLU HA H 3.88 0.05 1 1345 123 123 GLU HB2 H 1.93 0.05 2 1346 123 123 GLU HB3 H 2.20 0.05 2 1347 123 123 GLU HG2 H 2.20 0.05 2 1348 123 123 GLU HG3 H 2.20 0.05 2 1349 123 123 GLU C C 177.30 0.10 1 1350 123 123 GLU CA C 59.29 0.10 1 1351 123 123 GLU CB C 29.40 0.10 1 1352 123 123 GLU CG C 36.20 0.10 1 1353 123 123 GLU N N 119.47 0.10 1 1354 124 124 MET H H 7.69 0.05 1 1355 124 124 MET HA H 3.96 0.05 1 1356 124 124 MET HB2 H 2.19 0.05 2 1357 124 124 MET HB3 H 1.96 0.05 2 1358 124 124 MET HE H 1.96 0.05 1 1359 124 124 MET HG2 H 2.39 0.05 2 1360 124 124 MET HG3 H 2.68 0.05 2 1361 124 124 MET C C 179.26 0.10 1 1362 124 124 MET CA C 59.30 0.10 1 1363 124 124 MET CB C 33.10 0.10 1 1364 124 124 MET CE C 17.33 0.10 1 1365 124 124 MET CG C 31.60 0.10 1 1366 124 124 MET N N 119.50 0.10 1 1367 125 125 ILE H H 7.83 0.05 1 1368 125 125 ILE HA H 3.40 0.05 1 1369 125 125 ILE HB H 2.02 0.05 1 1370 125 125 ILE HD1 H 0.61 0.05 1 1371 125 125 ILE HG12 H 1.22 0.05 1 1372 125 125 ILE HG13 H 1.43 0.05 1 1373 125 125 ILE HG2 H 0.61 0.05 1 1374 125 125 ILE C C 178.09 0.10 1 1375 125 125 ILE CA C 63.78 0.10 1 1376 125 125 ILE CB C 36.40 0.10 1 1377 125 125 ILE CD1 C 10.70 0.10 1 1378 125 125 ILE CG1 C 28.30 0.10 1 1379 125 125 ILE CG2 C 16.10 0.10 1 1380 125 125 ILE N N 118.29 0.10 1 1381 126 126 ARG H H 8.13 0.05 1 1382 126 126 ARG HA H 3.89 0.05 1 1383 126 126 ARG HB2 H 1.83 0.05 2 1384 126 126 ARG HB3 H 1.75 0.05 2 1385 126 126 ARG HD2 H 3.12 0.05 2 1386 126 126 ARG HD3 H 3.12 0.05 2 1387 126 126 ARG HG2 H 1.53 0.05 2 1388 126 126 ARG HG3 H 1.67 0.05 2 1389 126 126 ARG C C 179.30 0.10 1 1390 126 126 ARG CA C 59.70 0.10 1 1391 126 126 ARG CB C 30.10 0.10 1 1392 126 126 ARG CD C 43.43 0.10 1 1393 126 126 ARG CG C 27.75 0.10 1 1394 126 126 ARG N N 118.27 0.10 1 1395 127 127 GLU H H 7.78 0.05 1 1396 127 127 GLU HA H 3.88 0.05 1 1397 127 127 GLU HB2 H 1.61 0.05 2 1398 127 127 GLU HB3 H 1.94 0.05 2 1399 127 127 GLU HG2 H 2.26 0.05 2 1400 127 127 GLU HG3 H 2.26 0.05 2 1401 127 127 GLU C C 177.23 0.10 1 1402 127 127 GLU CA C 58.63 0.10 1 1403 127 127 GLU CB C 29.50 0.10 1 1404 127 127 GLU CG C 36.40 0.10 1 1405 127 127 GLU N N 116.13 0.10 1 1406 128 128 ALA H H 7.19 0.05 1 1407 128 128 ALA HA H 4.34 0.05 1 1408 128 128 ALA HB H 1.33 0.05 1 1409 128 128 ALA C C 179.34 0.10 1 1410 128 128 ALA CA C 52.10 0.10 1 1411 128 128 ALA CB C 21.45 0.10 1 1412 128 128 ALA N N 118.71 0.10 1 1413 129 129 ASP H H 7.80 0.05 1 1414 129 129 ASP HA H 4.38 0.05 1 1415 129 129 ASP HB2 H 2.39 0.05 2 1416 129 129 ASP HB3 H 2.70 0.05 2 1417 129 129 ASP C C 177.31 0.10 1 1418 129 129 ASP CA C 54.12 0.10 1 1419 129 129 ASP CB C 40.40 0.10 1 1420 129 129 ASP N N 117.54 0.10 1 1421 130 130 ILE H H 8.22 0.05 1 1422 130 130 ILE HA H 3.79 0.05 1 1423 130 130 ILE HB H 1.90 0.05 1 1424 130 130 ILE HD1 H 0.79 0.05 1 1425 130 130 ILE HG12 H 1.22 0.05 1 1426 130 130 ILE HG13 H 1.59 0.05 1 1427 130 130 ILE HG2 H 0.84 0.05 1 1428 130 130 ILE C C 177.90 0.10 1 1429 130 130 ILE CA C 63.40 0.10 1 1430 130 130 ILE CB C 38.60 0.10 1 1431 130 130 ILE CD1 C 12.30 0.10 1 1432 130 130 ILE CG1 C 28.00 0.10 1 1433 130 130 ILE CG2 C 17.40 0.10 1 1434 130 130 ILE N N 127.84 0.10 1 1435 131 131 ASP H H 8.22 0.05 1 1436 131 131 ASP HA H 4.44 0.05 1 1437 131 131 ASP HB2 H 2.98 0.05 2 1438 131 131 ASP HB3 H 2.55 0.05 2 1439 131 131 ASP C C 176.06 0.10 1 1440 131 131 ASP CA C 53.90 0.10 1 1441 131 131 ASP CB C 39.70 0.10 1 1442 131 131 ASP N N 116.53 0.10 1 1443 132 132 GLY H H 7.51 0.05 1 1444 132 132 GLY HA2 H 3.88 0.05 1 1445 132 132 GLY HA3 H 3.72 0.05 1 1446 132 132 GLY C C 177.97 0.10 1 1447 132 132 GLY CA C 47.55 0.10 1 1448 132 132 GLY N N 108.56 0.10 1 1449 133 133 ASP H H 8.24 0.05 1 1450 133 133 ASP HA H 4.37 0.05 1 1451 133 133 ASP HB2 H 2.40 0.05 2 1452 133 133 ASP HB3 H 2.88 0.05 2 1453 133 133 ASP C C 178.32 0.10 1 1454 133 133 ASP CA C 53.80 0.10 1 1455 133 133 ASP CB C 40.25 0.10 1 1456 133 133 ASP N N 120.81 0.10 1 1457 134 134 GLY H H 10.27 0.05 1 1458 134 134 GLY HA2 H 3.94 0.05 1 1459 134 134 GLY HA3 H 3.32 0.05 1 1460 134 134 GLY C C 175.32 0.10 1 1461 134 134 GLY CA C 45.70 0.10 1 1462 134 134 GLY N N 112.85 0.10 1 1463 135 135 GLN H H 7.86 0.05 1 1464 135 135 GLN HA H 4.77 0.05 1 1465 135 135 GLN HB2 H 1.59 0.05 2 1466 135 135 GLN HB3 H 1.87 0.05 2 1467 135 135 GLN HE21 H 5.82 0.05 1 1468 135 135 GLN HE22 H 6.38 0.05 1 1469 135 135 GLN HG2 H 1.88 0.05 2 1470 135 135 GLN HG3 H 1.82 0.05 2 1471 135 135 GLN C C 177.62 0.10 1 1472 135 135 GLN CA C 53.10 0.10 1 1473 135 135 GLN CB C 32.60 0.10 1 1474 135 135 GLN CG C 32.80 0.10 1 1475 135 135 GLN N N 115.39 0.10 1 1476 135 135 GLN NE2 N 108.70 0.10 1 1477 136 136 VAL H H 9.02 0.05 1 1478 136 136 VAL HA H 5.11 0.05 1 1479 136 136 VAL HB H 2.19 0.05 1 1480 136 136 VAL HG1 H 0.82 0.05 1 1481 136 136 VAL HG2 H 1.18 0.05 1 1482 136 136 VAL C C 172.85 0.10 1 1483 136 136 VAL CA C 61.80 0.10 1 1484 136 136 VAL CB C 33.90 0.10 1 1485 136 136 VAL CG1 C 22.40 0.10 1 1486 136 136 VAL CG2 C 21.80 0.10 1 1487 136 136 VAL N N 125.41 0.10 1 1488 137 137 ASN H H 9.39 0.05 1 1489 137 137 ASN HA H 5.16 0.05 1 1490 137 137 ASN HB2 H 3.15 0.05 2 1491 137 137 ASN HB3 H 3.15 0.05 2 1492 137 137 ASN HD21 H 6.77 0.05 2 1493 137 137 ASN HD22 H 7.14 0.05 2 1494 137 137 ASN CA C 51.20 0.10 1 1495 137 137 ASN CB C 38.30 0.10 1 1496 137 137 ASN N N 128.90 0.10 1 1497 137 137 ASN ND2 N 108.10 0.10 1 1498 138 138 TYR H H 8.34 0.05 1 1499 138 138 TYR HA H 3.32 0.05 1 1500 138 138 TYR HB2 H 1.99 0.05 2 1501 138 138 TYR HB3 H 2.29 0.05 2 1502 138 138 TYR HD1 H 6.17 0.05 1 1503 138 138 TYR HD2 H 6.17 0.05 1 1504 138 138 TYR HE1 H 6.39 0.05 1 1505 138 138 TYR HE2 H 6.39 0.05 1 1506 138 138 TYR C C 175.90 0.10 1 1507 138 138 TYR CA C 62.70 0.10 1 1508 138 138 TYR CB C 37.50 0.10 1 1509 138 138 TYR CD1 C 132.40 0.10 1 1510 138 138 TYR CD2 C 132.40 0.10 1 1511 138 138 TYR CE1 C 118.20 0.10 1 1512 138 138 TYR CE2 C 118.20 0.10 1 1513 138 138 TYR N N 118.47 0.10 1 1514 139 139 GLU H H 8.03 0.05 1 1515 139 139 GLU HA H 3.54 0.05 1 1516 139 139 GLU HB2 H 1.96 0.05 2 1517 139 139 GLU HB3 H 1.84 0.05 2 1518 139 139 GLU HG2 H 2.22 0.05 2 1519 139 139 GLU HG3 H 2.16 0.05 2 1520 139 139 GLU C C 174.92 0.10 1 1521 139 139 GLU CA C 60.37 0.10 1 1522 139 139 GLU CB C 28.80 0.10 1 1523 139 139 GLU CG C 37.10 0.10 1 1524 139 139 GLU N N 118.40 0.10 1 1525 140 140 GLU H H 8.68 0.05 1 1526 140 140 GLU HA H 3.91 0.05 1 1527 140 140 GLU HB2 H 1.87 0.05 2 1528 140 140 GLU HB3 H 1.97 0.05 2 1529 140 140 GLU HG2 H 2.30 0.05 2 1530 140 140 GLU HG3 H 2.30 0.05 2 1531 140 140 GLU C C 176.14 0.10 1 1532 140 140 GLU CA C 58.60 0.10 1 1533 140 140 GLU CB C 29.40 0.10 1 1534 140 140 GLU CG C 36.80 0.10 1 1535 140 140 GLU N N 119.87 0.10 1 1536 141 141 PHE H H 8.81 0.05 1 1537 141 141 PHE HA H 3.85 0.05 1 1538 141 141 PHE HB2 H 3.32 0.05 2 1539 141 141 PHE HB3 H 3.07 0.05 2 1540 141 141 PHE HD1 H 6.85 0.05 1 1541 141 141 PHE HD2 H 6.87 0.05 1 1542 141 141 PHE HE1 H 6.91 0.05 1 1543 141 141 PHE HE2 H 6.91 0.05 1 1544 141 141 PHE HZ H 7.05 0.05 1 1545 141 141 PHE C C 180.63 0.10 1 1546 141 141 PHE CA C 61.84 0.10 1 1547 141 141 PHE CB C 39.90 0.10 1 1548 141 141 PHE CD1 C 131.90 0.10 1 1549 141 141 PHE CD2 C 131.90 0.10 1 1550 141 141 PHE CE1 C 131.40 0.10 1 1551 141 141 PHE CE2 C 131.40 0.10 1 1552 141 141 PHE CZ C 131.10 0.10 1 1553 141 141 PHE N N 124.67 0.10 1 1554 142 142 VAL H H 8.53 0.05 1 1555 142 142 VAL HA H 3.03 0.05 1 1556 142 142 VAL HB H 1.76 0.05 1 1557 142 142 VAL HG1 H 0.40 0.05 1 1558 142 142 VAL HG2 H 0.64 0.05 1 1559 142 142 VAL C C 179.49 0.10 1 1560 142 142 VAL CA C 67.10 0.10 1 1561 142 142 VAL CB C 31.70 0.10 1 1562 142 142 VAL CG1 C 23.05 0.10 1 1563 142 142 VAL CG2 C 21.40 0.10 1 1564 142 142 VAL N N 119.45 0.10 1 1565 143 143 GLN H H 7.38 0.05 1 1566 143 143 GLN HA H 3.78 0.05 1 1567 143 143 GLN HB2 H 2.04 0.05 2 1568 143 143 GLN HB3 H 2.04 0.05 2 1569 143 143 GLN HE21 H 7.40 0.05 1 1570 143 143 GLN HE22 H 6.67 0.05 1 1571 143 143 GLN HG2 H 2.31 0.05 2 1572 143 143 GLN HG3 H 2.31 0.05 2 1573 143 143 GLN C C 176.84 0.10 1 1574 143 143 GLN CA C 58.80 0.10 1 1575 143 143 GLN CB C 28.20 0.10 1 1576 143 143 GLN CG C 33.90 0.10 1 1577 143 143 GLN N N 118.20 0.10 1 1578 143 143 GLN NE2 N 111.30 0.10 1 1579 144 144 MET H H 7.73 0.05 1 1580 144 144 MET HA H 4.08 0.05 1 1581 144 144 MET HB2 H 1.97 0.05 2 1582 144 144 MET HB3 H 1.97 0.05 2 1583 144 144 MET HE H 1.81 0.05 1 1584 144 144 MET HG2 H 2.44 0.05 2 1585 144 144 MET HG3 H 2.32 0.05 2 1586 144 144 MET C C 179.61 0.10 1 1587 144 144 MET CA C 58.20 0.10 1 1588 144 144 MET CB C 32.80 0.10 1 1589 144 144 MET CE C 17.15 0.10 1 1590 144 144 MET CG C 31.60 0.10 1 1591 144 144 MET N N 119.00 0.10 1 1592 145 145 MET H H 7.79 0.05 1 1593 145 145 MET HA H 4.20 0.05 1 1594 145 145 MET HB2 H 1.58 0.05 2 1595 145 145 MET HB3 H 1.73 0.05 2 1596 145 145 MET HE H 1.72 0.05 1 1597 145 145 MET HG2 H 1.76 0.05 2 1598 145 145 MET HG3 H 1.76 0.05 2 1599 145 145 MET C C 177.97 0.10 1 1600 145 145 MET CA C 55.27 0.10 1 1601 145 145 MET CB C 32.82 0.10 1 1602 145 145 MET CE C 17.18 0.10 1 1603 145 145 MET CG C 32.20 0.10 1 1604 145 145 MET N N 115.00 0.10 1 1605 146 146 THR H H 7.51 0.05 1 1606 146 146 THR HA H 4.20 0.05 1 1607 146 146 THR HB H 4.17 0.05 1 1608 146 146 THR HG2 H 1.11 0.05 1 1609 146 146 THR C C 178.13 0.10 1 1610 146 146 THR CA C 62.60 0.10 1 1611 146 146 THR CB C 70.20 0.10 1 1612 146 146 THR CG2 C 21.60 0.10 1 1613 146 146 THR N N 111.42 0.10 1 1614 147 147 ALA H H 7.67 0.05 1 1615 147 147 ALA HA H 4.21 0.05 1 1616 147 147 ALA HB H 1.32 0.05 1 1617 147 147 ALA C C 177.62 0.10 1 1618 147 147 ALA CA C 52.90 0.10 1 1619 147 147 ALA CB C 18.90 0.10 1 1620 147 147 ALA N N 126.53 0.10 1 1621 148 148 LYS H H 7.68 0.05 1 1622 148 148 LYS HA H 4.04 0.05 1 1623 148 148 LYS HB2 H 1.72 0.05 2 1624 148 148 LYS HB3 H 1.59 0.05 2 1625 148 148 LYS HD2 H 1.40 0.05 2 1626 148 148 LYS HD3 H 1.56 0.05 2 1627 148 148 LYS HE2 H 2.88 0.05 1 1628 148 148 LYS HE3 H 2.88 0.05 1 1629 148 148 LYS HG2 H 1.30 0.05 2 1630 148 148 LYS HG3 H 1.30 0.05 2 1631 148 148 LYS C C 174.23 0.10 1 1632 148 148 LYS CA C 57.70 0.10 1 1633 148 148 LYS CB C 33.60 0.10 1 1634 148 148 LYS CD C 29.10 0.10 1 1635 148 148 LYS CE C 42.10 0.10 1 1636 148 148 LYS CG C 24.60 0.10 1 1637 148 148 LYS N N 125.65 0.10 1 stop_ save_ save_assigned_chem_shift_list_1_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Halothane_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 149 1 HAL CA C 53.60 0.10 1 2 149 1 HAL HA H 6.30 0.05 1 stop_ save_ save_assigned_chem_shift_list_1_5 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Halothane_2 _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 1 150 1 HAL CA C 53.60 0.10 1 2 150 1 HAL HA H 6.30 0.05 1 stop_ save_