data_15717 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF A CYANOBACTERIAL PHYTOCHROME GAF DOMAIN IN THE RED LIGHT-ABSORBING GROUND STATE ; _BMRB_accession_number 15717 _BMRB_flat_file_name bmr15717.str _Entry_type original _Submission_date 2008-04-04 _Accession_date 2008-04-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cornilescu Claudia C. . 2 Cornilescu Gabriel . . 3 Ulijasz Andrew T. . 4 Vierstra Richard D. . 5 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 591 "13C chemical shifts" 587 "15N chemical shifts" 148 "residual dipolar couplings" 250 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-11-23 update author 'update sequence, and add rdc' 2010-06-02 update BMRB 'edit assembly name' 2008-12-16 update BMRB 'complete entry citation' 2008-09-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'SOLUTION STRUCTURE OF A CYANOBACTERIAL PHYTOCHROME GAF DOMAIN IN THE RED LIGHT-ABSORBING GROUND STATE' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18762196 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cornilescu Gabriel . . 2 Ulijasz Andrew T. . 3 Cornilescu Claudia C. . 4 Markley John L. . 5 Vierstra Richard D. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 383 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 403 _Page_last 413 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CYANOBACTERIAL PHYTOCHROME GAF' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SyB-Cph1(GAF) $SyB-Cph1(GAF) 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_SyB-Cph1(GAF) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SyB-Cph1(GAF) _Molecular_mass 19825.713 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 208 _Mol_residue_sequence ; MDTETWAAAARPSRDALINR ITHQIRQSLELDQILRATVE EVRAFLGTDRVKVYRFDPEG HGTVVAEARGGERLPSLLGL TFPAGDIPEEARRLFRLAQV RVIVDVEAQSRSISQPESWG LSARVPLGEPLQRPVDPXHV HYLKSMGVASSLVVPLMHHQ ELWGLLVSHHAEPRPYSQEE LQVVQLLADQVSIAIAQAEL SLHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 THR 4 GLU 5 THR 6 TRP 7 ALA 8 ALA 9 ALA 10 ALA 11 ARG 12 PRO 13 SER 14 ARG 15 ASP 16 ALA 17 LEU 18 ILE 19 ASN 20 ARG 21 ILE 22 THR 23 HIS 24 GLN 25 ILE 26 ARG 27 GLN 28 SER 29 LEU 30 GLU 31 LEU 32 ASP 33 GLN 34 ILE 35 LEU 36 ARG 37 ALA 38 THR 39 VAL 40 GLU 41 GLU 42 VAL 43 ARG 44 ALA 45 PHE 46 LEU 47 GLY 48 THR 49 ASP 50 ARG 51 VAL 52 LYS 53 VAL 54 TYR 55 ARG 56 PHE 57 ASP 58 PRO 59 GLU 60 GLY 61 HIS 62 GLY 63 THR 64 VAL 65 VAL 66 ALA 67 GLU 68 ALA 69 ARG 70 GLY 71 GLY 72 GLU 73 ARG 74 LEU 75 PRO 76 SER 77 LEU 78 LEU 79 GLY 80 LEU 81 THR 82 PHE 83 PRO 84 ALA 85 GLY 86 ASP 87 ILE 88 PRO 89 GLU 90 GLU 91 ALA 92 ARG 93 ARG 94 LEU 95 PHE 96 ARG 97 LEU 98 ALA 99 GLN 100 VAL 101 ARG 102 VAL 103 ILE 104 VAL 105 ASP 106 VAL 107 GLU 108 ALA 109 GLN 110 SER 111 ARG 112 SER 113 ILE 114 SER 115 GLN 116 PRO 117 GLU 118 SER 119 TRP 120 GLY 121 LEU 122 SER 123 ALA 124 ARG 125 VAL 126 PRO 127 LEU 128 GLY 129 GLU 130 PRO 131 LEU 132 GLN 133 ARG 134 PRO 135 VAL 136 ASP 137 PRO 138 CYC 139 HIS 140 VAL 141 HIS 142 TYR 143 LEU 144 LYS 145 SER 146 MET 147 GLY 148 VAL 149 ALA 150 SER 151 SER 152 LEU 153 VAL 154 VAL 155 PRO 156 LEU 157 MET 158 HIS 159 HIS 160 GLN 161 GLU 162 LEU 163 TRP 164 GLY 165 LEU 166 LEU 167 VAL 168 SER 169 HIS 170 HIS 171 ALA 172 GLU 173 PRO 174 ARG 175 PRO 176 TYR 177 SER 178 GLN 179 GLU 180 GLU 181 LEU 182 GLN 183 VAL 184 VAL 185 GLN 186 LEU 187 LEU 188 ALA 189 ASP 190 GLN 191 VAL 192 SER 193 ILE 194 ALA 195 ILE 196 ALA 197 GLN 198 ALA 199 GLU 200 LEU 201 SER 202 LEU 203 HIS 204 HIS 205 HIS 206 HIS 207 HIS 208 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-06 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2K2N "Solution Structure Of A Cyanobacterial Phytochrome Gaf Domain In The Red Light-Absorbing Ground State" 82.69 172 99.42 99.42 5.99e-115 PDB 2KLI "Structural Basis For The Photoconversion Of A Phytochrome To The Activated Far-Red Light-Absorbing Form" 82.69 172 99.42 99.42 5.99e-115 PDB 2KOI "Refined Solution Structure Of A Cyanobacterial Phytochrome Gaf Domain In The Red Light-Absorbing Ground State" 82.69 172 99.42 99.42 5.99e-115 PDB 2LB5 "Refined Structural Basis For The Photoconversion Of A Phytochrome To The Activated Far-red Light-absorbing Form" 100.00 208 99.52 99.52 1.43e-143 PDB 2LB9 "Refined Solution Structure Of A Cyanobacterial Phytochrome Gaf Domain In The Red Light-absorbing Ground State (corrected Pyrrol" 100.00 208 99.52 99.52 1.43e-143 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_CYC _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common PHYCOCYANOBILIN _BMRB_code . _PDB_code CYC _Standard_residue_derivative CYC _Molecular_mass 588.694 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 18:29:46 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1A C1A C N 0 . ? C1B C1B C N 0 . ? C1C C1C C N 0 . ? C1D C1D C N 0 . ? C2A C2A C N 0 . ? C2B C2B C N 0 . ? C2C C2C C R 0 . ? C2D C2D C N 0 . ? C3A C3A C N 0 . ? C3B C3B C N 0 . ? C3C C3C C R 0 . ? C3D C3D C N 0 . ? C4A C4A C N 0 . ? C4B C4B C N 0 . ? C4C C4C C N 0 . ? C4D C4D C N 0 . ? CAA CAA C N 0 . ? CAB CAB C N 0 . ? CAC CAC C N 0 . ? CAD CAD C N 0 . ? CBA CBA C N 0 . ? CBB CBB C N 0 . ? CBC CBC C N 0 . ? CBD CBD C N 0 . ? CGA CGA C N 0 . ? CGD CGD C N 0 . ? CHA CHA C N 0 . ? CHB CHB C N 0 . ? CHD CHD C N 0 . ? CMA CMA C N 0 . ? CMB CMB C N 0 . ? CMC CMC C N 0 . ? CMD CMD C N 0 . ? H2A H2A H N 0 . ? H2C H2C H N 0 . ? H2D H2D H N 0 . ? H3C H3C H N 0 . ? HAA1 HAA1 H N 0 . ? HAA2 HAA2 H N 0 . ? HAB1 HAB1 H N 0 . ? HAB2 HAB2 H N 0 . ? HAC1 HAC1 H N 0 . ? HAC2 HAC2 H N 0 . ? HAD1 HAD1 H N 0 . ? HAD2 HAD2 H N 0 . ? HB HB H N 0 . ? HBA1 HBA1 H N 0 . ? HBA2 HBA2 H N 0 . ? HBB1 HBB1 H N 0 . ? HBB2 HBB2 H N 0 . ? HBB3 HBB3 H N 0 . ? HBC1 HBC1 H N 0 . ? HBC2 HBC2 H N 0 . ? HBC3 HBC3 H N 0 . ? HBD1 HBD1 H N 0 . ? HBD2 HBD2 H N 0 . ? HC HC H N 0 . ? HD HD H N 0 . ? HHA HHA H N 0 . ? HHB HHB H N 0 . ? HHD HHD H N 0 . ? HMA1 HMA1 H N 0 . ? HMA2 HMA2 H N 0 . ? HMA3 HMA3 H N 0 . ? HMB1 HMB1 H N 0 . ? HMB2 HMB2 H N 0 . ? HMB3 HMB3 H N 0 . ? HMC1 HMC1 H N 0 . ? HMC2 HMC2 H N 0 . ? HMC3 HMC3 H N 0 . ? HMD1 HMD1 H N 0 . ? HMD2 HMD2 H N 0 . ? HMD3 HMD3 H N 0 . ? NA NA N N 0 . ? NB NB N N 0 . ? NC NC N N 0 . ? ND ND N N 0 . ? O1A O1A O N 0 . ? O1D O1D O N 0 . ? O2A O2A O N 0 . ? O2D O2D O N 0 . ? OB OB O N 0 . ? OC OC O N 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 CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? SING NA C1A ? ? DOUB NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING C4A CHB ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING NB C1B ? ? SING NB C4B ? ? SING NB HB ? ? SING C1B C2B ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B OB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? SING CAB CBB ? ? SING CAB HAB1 ? ? SING CAB HAB2 ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? SING NC C4C ? ? SING NC HC ? ? SING C1C C2C ? ? DOUB C1C OC ? ? SING C2C C3C ? ? SING C2C CMC ? ? SING C2C H2C ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C3C H3C ? ? DOUB C4C CHD ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? SING CAC CBC ? ? SING CAC HAC1 ? ? SING CAC HAC2 ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING CBC HBC3 ? ? SING CHD C1D ? ? SING CHD HHD ? ? SING ND C1D ? ? SING ND C4D ? ? SING ND HD ? ? DOUB C1D C2D ? ? SING C2D C3D ? ? SING C2D CMD ? ? DOUB C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SyB-Cph1(GAF) 'Thermosynechococcus elongatus BP-1' 197221 Bacteria . Synechococcus OS-B' 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 $SyB-Cph1(GAF) 'recombinant technology' . Escherichia coli . pGEX-4T stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SyB-Cph1(GAF) 1.7 mM '[U-13C; U-15N]' PHYCOCYANOBILIN 1.7 mM 'natural abundance' Tris-DCl 10 mM [U-2H] NaN3 0.03 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SyB-Cph1(GAF) 2 mM 'natural abundance' PHYCOCYANOBILIN 2 mM [U-15N] Tris-DCl 10 mM [U-2H] NaN3 0.03 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SyB-Cph1(GAF) 1 mM 'natural abundance' PHYCOCYANOBILIN 1 mM [U-13C] Tris-DCl 10 mM [U-2H] NaN3 0.03 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type 'filamentous virus' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SyB-Cph1(GAF) 1 mM '[U-13C; U-15N]' PHYCOCYANOBILIN 1 mM 'natural abundance' Tris-DCl 10 mM [U-2H] NaN3 0.03 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type bicelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SyB-Cph1(GAF) 1 mM '[U-13C; U-15N]' PHYCOCYANOBILIN 1 mM 'natural abundance' Tris-DCl 10 mM [U-2H] NaN3 0.03 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type 'filamentous virus' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SyB-Cph1(GAF) 0.5 mM 'natural abundance' PHYCOCYANOBILIN 0.5 mM [U-13C] Tris-DCl 10 mM [U-2H] NaN3 0.03 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian800 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_Varian600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_Bruker600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_antiphase_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO antiphase' _Sample_label $sample_5 save_ save_3D_HCA(CO)N_antiphase_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCA(CO)N antiphase' _Sample_label $sample_5 save_ save_J_modulated_2D_1H-13C_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'J modulated 2D 1H-13C HSQC' _Sample_label $sample_6 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.01 . M pH 8.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details bicelles loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.01 . M pH 8.5 . pH pressure 1 . atm temperature 306 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label water C 13 protons ppm 4.773 na indirect . . . 0.251449530 $citations $citations water H 1 protons ppm 4.773 na direct . . . 1.000000000 $citations $citations water N 15 protons ppm 4.773 na indirect . . . 0.101329118 $citations $citations 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 _Saveframe_category assigned_chemical_shifts _Details ; No experiments for stereospecific assignments were performed, therefore the standard chemical shift ambiguity codes apply ; loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' 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 SyB-Cph1(GAF) _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 12 12 PRO C C 176.214 0.1 . 2 12 12 PRO CA C 63.477 0.1 . 3 12 12 PRO CB C 32.013 0.1 . 4 13 13 SER H H 7.993 0.01 . 5 13 13 SER C C 177.801 0.1 . 6 13 13 SER CA C 64.627 0.1 . 7 13 13 SER CB C 64.760 0.1 . 8 13 13 SER N N 121.843 0.1 . 9 14 14 ARG H H 7.522 0.01 . 10 14 14 ARG N N 123.632 0.1 . 11 17 17 LEU HA H 3.816 0.01 . 12 17 17 LEU HB2 H 1.648 0.01 . 13 17 17 LEU C C 177.942 0.1 . 14 17 17 LEU CA C 58.148 0.1 . 15 17 17 LEU CB C 41.845 0.1 . 16 17 17 LEU CD1 C 25.386 0.1 . 17 18 18 ILE H H 7.910 0.01 . 18 18 18 ILE N N 118.063 0.1 . 19 26 26 ARG C C 178.781 0.1 . 20 26 26 ARG CA C 60.067 0.1 . 21 26 26 ARG CB C 29.282 0.1 . 22 27 27 GLN H H 8.003 0.01 . 23 27 27 GLN C C 176.793 0.1 . 24 27 27 GLN CA C 58.619 0.1 . 25 27 27 GLN CB C 30.212 0.1 . 26 27 27 GLN N N 118.920 0.1 . 27 28 28 SER H H 8.175 0.01 . 28 28 28 SER N N 118.066 0.1 . 29 31 31 LEU HA H 3.906 0.01 . 30 31 31 LEU HB2 H 1.49 0.01 . 31 31 31 LEU HB3 H 1.42 0.01 . 32 31 31 LEU HD1 H 0.85 0.01 . 33 31 31 LEU HD2 H 0.62 0.01 . 34 31 31 LEU C C 178.254 0.1 . 35 31 31 LEU CA C 58.328 0.1 . 36 31 31 LEU CB C 41.636 0.1 . 37 31 31 LEU CD1 C 26.0 0.1 . 38 31 31 LEU CD2 C 23.0 0.1 . 39 32 32 ASP H H 8.865 0.01 . 40 32 32 ASP HA H 4.234 0.01 . 41 32 32 ASP HB2 H 2.694 0.01 . 42 32 32 ASP HB3 H 2.655 0.01 . 43 32 32 ASP C C 178.689 0.1 . 44 32 32 ASP CA C 58.138 0.1 . 45 32 32 ASP CB C 40.635 0.1 . 46 32 32 ASP N N 116.668 0.1 . 47 33 33 GLN H H 7.396 0.01 . 48 33 33 GLN HA H 4.051 0.01 . 49 33 33 GLN HB2 H 2.280 0.01 . 50 33 33 GLN HE21 H 7.46 0.01 . 51 33 33 GLN HE22 H 6.74 0.01 . 52 33 33 GLN HG2 H 2.477 0.01 . 53 33 33 GLN C C 178.967 0.1 . 54 33 33 GLN CA C 58.725 0.1 . 55 33 33 GLN CB C 28.418 0.1 . 56 33 33 GLN CG C 33.976 0.1 . 57 33 33 GLN N N 116.956 0.1 . 58 33 33 GLN NE2 N 111.50 0.1 . 59 34 34 ILE H H 7.766 0.01 . 60 34 34 ILE HA H 3.740 0.01 . 61 34 34 ILE C C 179.745 0.1 . 62 34 34 ILE CA C 64.484 0.1 . 63 34 34 ILE CB C 37.803 0.1 . 64 34 34 ILE N N 121.822 0.1 . 65 35 35 LEU H H 8.891 0.01 . 66 35 35 LEU HA H 3.83 0.01 . 67 35 35 LEU HB2 H 2.1 0.01 . 68 35 35 LEU HD1 H 0.98 0.01 . 69 35 35 LEU HD2 H 0.64 0.01 . 70 35 35 LEU C C 178.424 0.1 . 71 35 35 LEU CA C 58.389 0.1 . 72 35 35 LEU CB C 41.283 0.1 . 73 35 35 LEU CD1 C 26.3 0.1 . 74 35 35 LEU CD2 C 22.1 0.1 . 75 35 35 LEU N N 122.005 0.1 . 76 36 36 ARG H H 7.898 0.01 . 77 36 36 ARG HA H 3.966 0.01 . 78 36 36 ARG HB2 H 1.93 0.01 . 79 36 36 ARG HD2 H 3.305 0.01 . 80 36 36 ARG HD3 H 3.20 0.01 . 81 36 36 ARG HG2 H 1.67 0.01 . 82 36 36 ARG C C 177.784 0.1 . 83 36 36 ARG CA C 59.947 0.1 . 84 36 36 ARG CB C 30.382 0.1 . 85 36 36 ARG CD C 43.921 0.1 . 86 36 36 ARG CG C 28.4 0.1 . 87 36 36 ARG N N 118.516 0.1 . 88 37 37 ALA H H 7.988 0.01 . 89 37 37 ALA HA H 4.147 0.01 . 90 37 37 ALA HB H 1.476 0.01 . 91 37 37 ALA C C 180.065 0.1 . 92 37 37 ALA CA C 54.675 0.1 . 93 37 37 ALA CB C 18.261 0.1 . 94 37 37 ALA N N 120.131 0.1 . 95 38 38 THR H H 8.229 0.01 . 96 38 38 THR HA H 3.637 0.01 . 97 38 38 THR HB H 4.20 0.01 . 98 38 38 THR C C 176.569 0.1 . 99 38 38 THR CA C 68.436 0.1 . 100 38 38 THR CB C 68.156 0.1 . 101 38 38 THR N N 113.871 0.1 . 102 39 39 VAL H H 8.028 0.01 . 103 39 39 VAL HA H 3.768 0.01 . 104 39 39 VAL HB H 1.98 0.01 . 105 39 39 VAL HG1 H 1.12 0.01 . 106 39 39 VAL HG2 H 0.86 0.01 . 107 39 39 VAL C C 177.657 0.1 . 108 39 39 VAL CA C 66.114 0.1 . 109 39 39 VAL CB C 30.391 0.1 . 110 39 39 VAL CG1 C 20.6 0.1 . 111 39 39 VAL CG2 C 24.6 0.1 . 112 39 39 VAL N N 112.859 0.1 . 113 40 40 GLU H H 7.638 0.01 . 114 40 40 GLU HA H 3.92 0.01 . 115 40 40 GLU HB2 H 2.08 0.01 . 116 40 40 GLU HG2 H 2.49 0.01 . 117 40 40 GLU C C 179.889 0.1 . 118 40 40 GLU CA C 59.379 0.1 . 119 40 40 GLU CB C 29.287 0.1 . 120 40 40 GLU CG C 36.094 0.1 . 121 40 40 GLU N N 120.495 0.1 . 122 41 41 GLU H H 8.454 0.01 . 123 41 41 GLU C C 179.15 0.1 . 124 41 41 GLU CA C 59.445 0.1 . 125 41 41 GLU CB C 28.163 0.1 . 126 41 41 GLU N N 119.490 0.1 . 127 42 42 VAL H H 8.78 0.01 . 128 42 42 VAL HA H 3.54 0.01 . 129 42 42 VAL HB H 2.12 0.01 . 130 42 42 VAL HG1 H 1.06 0.01 . 131 42 42 VAL HG2 H 0.93 0.01 . 132 42 42 VAL C C 177.267 0.1 . 133 42 42 VAL CA C 67.3 0.1 . 134 42 42 VAL CB C 31.6 0.1 . 135 42 42 VAL CG1 C 25.2 0.1 . 136 42 42 VAL CG2 C 22.9 0.1 . 137 42 42 VAL N N 120.3 0.1 . 138 43 43 ARG H H 8.590 0.01 . 139 43 43 ARG C C 177.125 0.1 . 140 43 43 ARG CA C 58.178 0.1 . 141 43 43 ARG CB C 29.554 0.1 . 142 43 43 ARG N N 119.197 0.1 . 143 44 44 ALA H H 7.990 0.01 . 144 44 44 ALA HA H 4.14 0.01 . 145 44 44 ALA HB H 1.562 0.01 . 146 44 44 ALA C C 179.646 0.1 . 147 44 44 ALA CA C 54.795 0.1 . 148 44 44 ALA CB C 18.259 0.1 . 149 44 44 ALA N N 119.444 0.1 . 150 45 45 PHE H H 8.094 0.01 . 151 45 45 PHE HA H 4.34 0.01 . 152 45 45 PHE HB2 H 3.37 0.01 . 153 45 45 PHE HB3 H 3.06 0.01 . 154 45 45 PHE HD1 H 7.09 0.01 . 155 45 45 PHE HE1 H 6.96 0.01 . 156 45 45 PHE HZ H 7.01 0.01 . 157 45 45 PHE C C 176.946 0.1 . 158 45 45 PHE CA C 60.428 0.1 . 159 45 45 PHE CB C 39.937 0.1 . 160 45 45 PHE CD1 C 130.93 0.1 . 161 45 45 PHE CE1 C 131.5 0.1 . 162 45 45 PHE N N 118.130 0.1 . 163 46 46 LEU H H 8.433 0.01 . 164 46 46 LEU HA H 3.762 0.01 . 165 46 46 LEU HB2 H 1.86 0.01 . 166 46 46 LEU HB3 H 1.34 0.01 . 167 46 46 LEU HD1 H 0.86 0.01 . 168 46 46 LEU HD2 H 0.80 0.01 . 169 46 46 LEU C C 178.063 0.1 . 170 46 46 LEU CA C 55.108 0.1 . 171 46 46 LEU CB C 44.498 0.1 . 172 46 46 LEU CD1 C 26.374 0.1 . 173 46 46 LEU CD2 C 22.1 0.1 . 174 46 46 LEU N N 114.838 0.1 . 175 47 47 GLY H H 8.764 0.01 . 176 47 47 GLY HA2 H 3.850 0.01 . 177 47 47 GLY C C 176.061 0.1 . 178 47 47 GLY CA C 46.445 0.1 . 179 47 47 GLY N N 109.523 0.1 . 180 48 48 THR H H 7.022 0.01 . 181 48 48 THR HA H 4.782 0.01 . 182 48 48 THR HB H 4.593 0.01 . 183 48 48 THR C C 176.114 0.1 . 184 48 48 THR CA C 59.007 0.1 . 185 48 48 THR CB C 70.728 0.1 . 186 48 48 THR N N 105.919 0.1 . 187 49 49 ASP H H 10.302 0.01 . 188 49 49 ASP C C 178.710 0.1 . 189 49 49 ASP CA C 59.105 0.1 . 190 49 49 ASP CB C 43.026 0.1 . 191 49 49 ASP N N 120.829 0.1 . 192 50 50 ARG H H 8.530 0.01 . 193 50 50 ARG HA H 5.215 0.01 . 194 50 50 ARG C C 173.302 0.1 . 195 50 50 ARG CA C 56.940 0.1 . 196 50 50 ARG CB C 35.928 0.1 . 197 50 50 ARG N N 119.846 0.1 . 198 51 51 VAL H H 9.280 0.01 . 199 51 51 VAL HA H 5.48 0.01 . 200 51 51 VAL HB H 1.879 0.01 . 201 51 51 VAL HG1 H 0.908 0.01 . 202 51 51 VAL C C 174.579 0.1 . 203 51 51 VAL CA C 60.488 0.1 . 204 51 51 VAL CB C 35.142 0.1 . 205 51 51 VAL CG1 C 21.975 0.1 . 206 51 51 VAL N N 128.401 0.1 . 207 52 52 LYS H H 9.552 0.01 . 208 52 52 LYS HA H 5.404 0.01 . 209 52 52 LYS HB2 H 1.65 0.01 . 210 52 52 LYS HB3 H 1.42 0.01 . 211 52 52 LYS C C 176.307 0.1 . 212 52 52 LYS CA C 54.358 0.1 . 213 52 52 LYS CB C 35.727 0.1 . 214 52 52 LYS CG C 23.159 0.1 . 215 52 52 LYS N N 124.977 0.1 . 216 53 53 VAL H H 8.278 0.01 . 217 53 53 VAL HA H 4.79 0.01 . 218 53 53 VAL HB H 1.79 0.01 . 219 53 53 VAL HG1 H 0.95 0.01 . 220 53 53 VAL HG2 H 0.88 0.01 . 221 53 53 VAL C C 173.174 0.1 . 222 53 53 VAL CA C 62.449 0.1 . 223 53 53 VAL CB C 33.336 0.1 . 224 53 53 VAL CG1 C 22.4 0.1 . 225 53 53 VAL CG2 C 22.049 0.1 . 226 53 53 VAL N N 117.968 0.1 . 227 54 54 TYR H H 9.312 0.01 . 228 54 54 TYR HA H 4.897 0.01 . 229 54 54 TYR HB2 H 2.58 0.01 . 230 54 54 TYR HB3 H 2.12 0.01 . 231 54 54 TYR HD1 H 6.11 0.01 . 232 54 54 TYR HE1 H 6.35 0.01 . 233 54 54 TYR C C 172.873 0.1 . 234 54 54 TYR CA C 55.362 0.1 . 235 54 54 TYR CB C 42.414 0.1 . 236 54 54 TYR CD1 C 131.8 0.1 . 237 54 54 TYR CE1 C 117.75 0.1 . 238 54 54 TYR N N 132.372 0.1 . 239 55 55 ARG H H 8.721 0.01 . 240 55 55 ARG HA H 3.892 0.01 . 241 55 55 ARG C C 175.874 0.1 . 242 55 55 ARG CA C 54.862 0.1 . 243 55 55 ARG CB C 34.227 0.1 . 244 55 55 ARG CG C 26.027 0.1 . 245 55 55 ARG N N 128.165 0.1 . 246 56 56 PHE H H 7.790 0.01 . 247 56 56 PHE HA H 4.564 0.01 . 248 56 56 PHE HB2 H 3.104 0.01 . 249 56 56 PHE HB3 H 2.469 0.01 . 250 56 56 PHE HD1 H 7.11 0.01 . 251 56 56 PHE HE1 H 7.35 0.01 . 252 56 56 PHE HZ H 7.21 0.01 . 253 56 56 PHE C C 175.508 0.1 . 254 56 56 PHE CA C 59.736 0.1 . 255 56 56 PHE CB C 39.931 0.1 . 256 56 56 PHE CD1 C 131.6 0.1 . 257 56 56 PHE CE1 C 131.27 0.1 . 258 56 56 PHE N N 124.972 0.1 . 259 57 57 ASP H H 9.052 0.01 . 260 57 57 ASP HA H 4.85 0.01 . 261 57 57 ASP HB2 H 2.35 0.01 . 262 57 57 ASP HB3 H 2.14 0.01 . 263 57 57 ASP CA C 52.079 0.1 . 264 57 57 ASP CB C 41.904 0.1 . 265 57 57 ASP N N 125.115 0.1 . 266 58 58 PRO HA H 4.220 0.01 . 267 58 58 PRO HB2 H 1.909 0.01 . 268 58 58 PRO C C 177.821 0.1 . 269 58 58 PRO CA C 65.684 0.1 . 270 58 58 PRO CB C 31.987 0.1 . 271 59 59 GLU H H 8.745 0.01 . 272 59 59 GLU HA H 4.186 0.01 . 273 59 59 GLU HB2 H 2.129 0.01 . 274 59 59 GLU HB3 H 2.036 0.01 . 275 59 59 GLU HG2 H 2.313 0.01 . 276 59 59 GLU C C 177.245 0.1 . 277 59 59 GLU CA C 57.241 0.1 . 278 59 59 GLU CB C 29.846 0.1 . 279 59 59 GLU CG C 37.264 0.1 . 280 59 59 GLU N N 115.083 0.1 . 281 60 60 GLY H H 8.128 0.01 . 282 60 60 GLY HA2 H 4.40 0.01 . 283 60 60 GLY HA3 H 3.57 0.01 . 284 60 60 GLY C C 176.181 0.1 . 285 60 60 GLY CA C 45.543 0.1 . 286 60 60 GLY N N 106.213 0.1 . 287 61 61 HIS H H 7.518 0.01 . 288 61 61 HIS HA H 4.74 0.01 . 289 61 61 HIS HB2 H 3.425 0.01 . 290 61 61 HIS HB3 H 3.14 0.01 . 291 61 61 HIS HD2 H 7.05 0.01 . 292 61 61 HIS C C 173.292 0.1 . 293 61 61 HIS CA C 56.195 0.1 . 294 61 61 HIS CB C 30.491 0.1 . 295 61 61 HIS N N 121.201 0.1 . 296 62 62 GLY H H 8.568 0.01 . 297 62 62 GLY HA2 H 4.692 0.01 . 298 62 62 GLY HA3 H 2.708 0.01 . 299 62 62 GLY C C 171.820 0.1 . 300 62 62 GLY CA C 45.833 0.1 . 301 62 62 GLY N N 108.190 0.1 . 302 63 63 THR H H 7.585 0.01 . 303 63 63 THR HA H 5.372 0.01 . 304 63 63 THR HB H 3.420 0.01 . 305 63 63 THR HG2 H 0.887 0.01 . 306 63 63 THR C C 174.273 0.1 . 307 63 63 THR CA C 60.465 0.1 . 308 63 63 THR CB C 72.356 0.1 . 309 63 63 THR CG2 C 22.15 0.1 . 310 63 63 THR N N 113.619 0.1 . 311 64 64 VAL H H 8.594 0.01 . 312 64 64 VAL C C 175.834 0.1 . 313 64 64 VAL CA C 63.278 0.1 . 314 64 64 VAL CB C 30.604 0.1 . 315 64 64 VAL N N 126.787 0.1 . 316 65 65 VAL H H 8.351 0.01 . 317 65 65 VAL HA H 4.577 0.01 . 318 65 65 VAL HB H 2.416 0.01 . 319 65 65 VAL HG1 H 0.78 0.01 . 320 65 65 VAL HG2 H 0.74 0.01 . 321 65 65 VAL C C 175.360 0.1 . 322 65 65 VAL CA C 61.256 0.1 . 323 65 65 VAL CB C 32.532 0.1 . 324 65 65 VAL CG1 C 21.9 0.1 . 325 65 65 VAL CG2 C 19.00 0.1 . 326 65 65 VAL N N 122.033 0.1 . 327 66 66 ALA H H 7.650 0.01 . 328 66 66 ALA HA H 4.570 0.01 . 329 66 66 ALA HB H 1.264 0.01 . 330 66 66 ALA C C 175.019 0.1 . 331 66 66 ALA CA C 52.030 0.1 . 332 66 66 ALA CB C 22.078 0.1 . 333 66 66 ALA N N 121.958 0.1 . 334 67 67 GLU H H 9.410 0.01 . 335 67 67 GLU HA H 3.875 0.01 . 336 67 67 GLU C C 172.842 0.1 . 337 67 67 GLU CA C 55.961 0.1 . 338 67 67 GLU CB C 36.522 0.1 . 339 67 67 GLU N N 123.801 0.1 . 340 68 68 ALA H H 9.350 0.01 . 341 68 68 ALA HA H 4.886 0.01 . 342 68 68 ALA HB H 1.264 0.01 . 343 68 68 ALA C C 175.801 0.1 . 344 68 68 ALA CA C 50.881 0.1 . 345 68 68 ALA CB C 22.412 0.1 . 346 68 68 ALA N N 128.998 0.1 . 347 69 69 ARG H H 9.046 0.01 . 348 69 69 ARG HA H 5.36 0.01 . 349 69 69 ARG HB2 H 2.14 0.01 . 350 69 69 ARG HB3 H 1.91 0.01 . 351 69 69 ARG HD2 H 3.31 0.01 . 352 69 69 ARG HG2 H 1.89 0.01 . 353 69 69 ARG C C 176.317 0.1 . 354 69 69 ARG CA C 54.700 0.1 . 355 69 69 ARG CB C 35.2 0.1 . 356 69 69 ARG CD C 43.8 0.1 . 357 69 69 ARG N N 120.897 0.1 . 358 70 70 GLY H H 8.577 0.01 . 359 70 70 GLY HA2 H 4.352 0.01 . 360 70 70 GLY C C 173.656 0.1 . 361 70 70 GLY CA C 45.044 0.1 . 362 70 70 GLY N N 109.508 0.1 . 363 71 71 GLY H H 7.889 0.01 . 364 71 71 GLY CA C 45.13 0.1 . 365 71 71 GLY N N 110.267 0.1 . 366 72 72 GLU HA H 4.588 0.01 . 367 72 72 GLU HB2 H 2.951 0.01 . 368 72 72 GLU HB3 H 2.272 0.01 . 369 72 72 GLU HG2 H 2.106 0.01 . 370 72 72 GLU HG3 H 2.969 0.01 . 371 72 72 GLU C C 176.927 0.1 . 372 72 72 GLU CA C 55.139 0.1 . 373 72 72 GLU CB C 30.082 0.1 . 374 72 72 GLU CG C 35.753 0.1 . 375 73 73 ARG H H 8.056 0.01 . 376 73 73 ARG HA H 4.238 0.01 . 377 73 73 ARG HB2 H 1.880 0.01 . 378 73 73 ARG HB3 H 1.726 0.01 . 379 73 73 ARG HD2 H 3.157 0.01 . 380 73 73 ARG HG2 H 1.549 0.01 . 381 73 73 ARG C C 176.801 0.1 . 382 73 73 ARG CA C 60.223 0.1 . 383 73 73 ARG CB C 30.546 0.1 . 384 73 73 ARG CD C 43.767 0.1 . 385 73 73 ARG CG C 27.08 0.1 . 386 73 73 ARG N N 120.661 0.1 . 387 74 74 LEU H H 8.038 0.01 . 388 74 74 LEU CA C 50.647 0.1 . 389 74 74 LEU CB C 43.673 0.1 . 390 74 74 LEU N N 115.178 0.1 . 391 75 75 PRO HA H 4.450 0.01 . 392 75 75 PRO C C 175.476 0.1 . 393 75 75 PRO CA C 61.995 0.1 . 394 75 75 PRO CB C 32.943 0.1 . 395 75 75 PRO CG C 27.151 0.1 . 396 76 76 SER H H 8.676 0.01 . 397 76 76 SER C C 176.742 0.1 . 398 76 76 SER CA C 57.063 0.1 . 399 76 76 SER CB C 64.063 0.1 . 400 76 76 SER N N 112.225 0.1 . 401 77 77 LEU H H 11.568 0.01 . 402 77 77 LEU HA H 4.780 0.01 . 403 77 77 LEU HB2 H 0.937 0.01 . 404 77 77 LEU C C 176.208 0.1 . 405 77 77 LEU CA C 53.012 0.1 . 406 77 77 LEU CB C 43.258 0.1 . 407 77 77 LEU CD1 C 25.967 0.1 . 408 77 77 LEU N N 132.467 0.1 . 409 78 78 LEU H H 7.525 0.01 . 410 78 78 LEU HA H 3.567 0.01 . 411 78 78 LEU HB2 H 1.68 0.01 . 412 78 78 LEU HB3 H 1.29 0.01 . 413 78 78 LEU HD1 H 0.934 0.01 . 414 78 78 LEU HD2 H 0.725 0.01 . 415 78 78 LEU HG H 1.48 0.01 . 416 78 78 LEU C C 177.708 0.1 . 417 78 78 LEU CA C 57.341 0.1 . 418 78 78 LEU CB C 41.650 0.1 . 419 78 78 LEU CD1 C 25.990 0.1 . 420 78 78 LEU CD2 C 22.7 0.1 . 421 78 78 LEU CG C 26.2 0.1 . 422 78 78 LEU N N 121.087 0.1 . 423 79 79 GLY H H 8.863 0.01 . 424 79 79 GLY HA2 H 3.616 0.01 . 425 79 79 GLY HA3 H 4.236 0.01 . 426 79 79 GLY C C 173.992 0.1 . 427 79 79 GLY CA C 45.039 0.1 . 428 79 79 GLY N N 114.348 0.1 . 429 80 80 LEU H H 8.154 0.01 . 430 80 80 LEU HA H 4.37 0.01 . 431 80 80 LEU HB2 H 2.01 0.01 . 432 80 80 LEU HB3 H 1.16 0.01 . 433 80 80 LEU HD1 H 0.94 0.01 . 434 80 80 LEU HD2 H 0.78 0.01 . 435 80 80 LEU HG H 1.44 0.01 . 436 80 80 LEU C C 176.045 0.1 . 437 80 80 LEU CA C 55.238 0.1 . 438 80 80 LEU CB C 42.243 0.1 . 439 80 80 LEU CD1 C 25.715 0.1 . 440 80 80 LEU CD2 C 22.548 0.1 . 441 80 80 LEU CG C 27.37 0.1 . 442 80 80 LEU N N 121.504 0.1 . 443 81 81 THR H H 7.965 0.01 . 444 81 81 THR HA H 5.65 0.01 . 445 81 81 THR HB H 3.776 0.01 . 446 81 81 THR HG2 H 1.117 0.01 . 447 81 81 THR C C 174.184 0.1 . 448 81 81 THR CA C 60.441 0.1 . 449 81 81 THR CB C 71.393 0.1 . 450 81 81 THR CG2 C 21.605 0.1 . 451 81 81 THR N N 115.963 0.1 . 452 82 82 PHE H H 9.479 0.01 . 453 82 82 PHE HD1 H 7.53 0.01 . 454 82 82 PHE HE1 H 7.28 0.01 . 455 82 82 PHE HZ H 7.22 0.01 . 456 82 82 PHE CA C 55.279 0.1 . 457 82 82 PHE CB C 39.237 0.1 . 458 82 82 PHE CD1 C 132.7 0.1 . 459 82 82 PHE CE1 C 130.8 0.1 . 460 82 82 PHE N N 126.356 0.1 . 461 84 84 ALA HA H 3.83 0.01 . 462 84 84 ALA HB H 1.24 0.01 . 463 84 84 ALA C C 180.663 0.1 . 464 84 84 ALA CA C 54.748 0.1 . 465 84 84 ALA CB C 18.430 0.1 . 466 85 85 GLY H H 8.450 0.01 . 467 85 85 GLY HA2 H 3.705 0.01 . 468 85 85 GLY C C 173.497 0.1 . 469 85 85 GLY CA C 45.975 0.1 . 470 85 85 GLY N N 134.155 0.1 . 471 86 86 ASP H H 7.353 0.01 . 472 86 86 ASP HA H 4.055 0.01 . 473 86 86 ASP HB2 H 2.70 0.01 . 474 86 86 ASP HB3 H 2.575 0.01 . 475 86 86 ASP C C 175.980 0.1 . 476 86 86 ASP CA C 56.648 0.1 . 477 86 86 ASP CB C 39.576 0.1 . 478 86 86 ASP N N 120.142 0.1 . 479 87 87 ILE H H 7.285 0.01 . 480 87 87 ILE HA H 3.72 0.01 . 481 87 87 ILE HB H 1.75 0.01 . 482 87 87 ILE HG2 H 0.76 0.01 . 483 87 87 ILE CA C 58.002 0.1 . 484 87 87 ILE CB C 38.146 0.1 . 485 87 87 ILE N N 114.934 0.1 . 486 90 90 GLU HA H 3.907 0.01 . 487 90 90 GLU HB2 H 1.837 0.01 . 488 90 90 GLU HG2 H 2.341 0.01 . 489 90 90 GLU HG3 H 2.221 0.01 . 490 90 90 GLU C C 178.475 0.1 . 491 90 90 GLU CA C 60.267 0.1 . 492 90 90 GLU CB C 28.499 0.1 . 493 90 90 GLU CG C 36.147 0.1 . 494 91 91 ALA H H 6.907 0.01 . 495 91 91 ALA HA H 3.902 0.01 . 496 91 91 ALA HB H 1.122 0.01 . 497 91 91 ALA C C 180.248 0.1 . 498 91 91 ALA CA C 54.019 0.1 . 499 91 91 ALA CB C 17.372 0.1 . 500 91 91 ALA N N 119.987 0.1 . 501 92 92 ARG H H 7.571 0.01 . 502 92 92 ARG C C 177.723 0.1 . 503 92 92 ARG CA C 60.818 0.1 . 504 92 92 ARG CB C 29.593 0.1 . 505 92 92 ARG N N 118.368 0.1 . 506 93 93 ARG H H 8.610 0.01 . 507 93 93 ARG HA H 3.902 0.01 . 508 93 93 ARG HB2 H 1.823 0.01 . 509 93 93 ARG HD2 H 3.187 0.01 . 510 93 93 ARG HG2 H 1.666 0.01 . 511 93 93 ARG C C 177.892 0.1 . 512 93 93 ARG CA C 59.763 0.1 . 513 93 93 ARG CB C 30.212 0.1 . 514 93 93 ARG CD C 43.306 0.1 . 515 93 93 ARG CG C 27.841 0.1 . 516 93 93 ARG N N 119.538 0.1 . 517 94 94 LEU H H 7.438 0.01 . 518 94 94 LEU HA H 4.046 0.01 . 519 94 94 LEU HB2 H 1.51 0.01 . 520 94 94 LEU HB3 H 1.36 0.01 . 521 94 94 LEU HD1 H 0.753 0.01 . 522 94 94 LEU HD2 H 0.67 0.01 . 523 94 94 LEU C C 180.697 0.1 . 524 94 94 LEU CA C 57.805 0.1 . 525 94 94 LEU CB C 41.436 0.1 . 526 94 94 LEU CD1 C 24.2 0.1 . 527 94 94 LEU CD2 C 24.75 0.1 . 528 94 94 LEU N N 118.965 0.1 . 529 95 95 PHE H H 7.709 0.01 . 530 95 95 PHE HA H 4.45 0.01 . 531 95 95 PHE HB2 H 3.33 0.01 . 532 95 95 PHE HB3 H 3.07 0.01 . 533 95 95 PHE HD1 H 7.43 0.01 . 534 95 95 PHE HE1 H 7.22 0.01 . 535 95 95 PHE C C 176.838 0.1 . 536 95 95 PHE CA C 60.908 0.1 . 537 95 95 PHE CB C 40.278 0.1 . 538 95 95 PHE CD1 C 132.45 0.1 . 539 95 95 PHE CE1 C 130.8 0.1 . 540 95 95 PHE N N 116.956 0.1 . 541 96 96 ARG H H 8.209 0.01 . 542 96 96 ARG HA H 3.988 0.01 . 543 96 96 ARG HB2 H 1.944 0.01 . 544 96 96 ARG HB3 H 1.686 0.01 . 545 96 96 ARG HD2 H 3.402 0.01 . 546 96 96 ARG C C 177.304 0.1 . 547 96 96 ARG CA C 59.685 0.1 . 548 96 96 ARG CB C 31.851 0.1 . 549 96 96 ARG CD C 43.550 0.1 . 550 96 96 ARG CG C 28.457 0.1 . 551 96 96 ARG N N 116.384 0.1 . 552 97 97 LEU H H 8.775 0.01 . 553 97 97 LEU HA H 4.42 0.01 . 554 97 97 LEU HB2 H 1.800 0.01 . 555 97 97 LEU HB3 H 1.51 0.01 . 556 97 97 LEU HD1 H 0.89 0.01 . 557 97 97 LEU HG H 1.74 0.01 . 558 97 97 LEU C C 178.442 0.1 . 559 97 97 LEU CA C 56.420 0.1 . 560 97 97 LEU CB C 42.846 0.1 . 561 97 97 LEU CD1 C 25.093 0.1 . 562 97 97 LEU CG C 27.3 0.1 . 563 97 97 LEU N N 115.154 0.1 . 564 98 98 ALA H H 7.567 0.01 . 565 98 98 ALA HA H 4.75 0.01 . 566 98 98 ALA HB H 1.406 0.01 . 567 98 98 ALA C C 175.228 0.1 . 568 98 98 ALA CA C 51.267 0.1 . 569 98 98 ALA CB C 21.405 0.1 . 570 98 98 ALA N N 118.296 0.1 . 571 99 99 GLN H H 7.700 0.01 . 572 99 99 GLN HA H 4.366 0.01 . 573 99 99 GLN HE21 H 7.42 0.01 . 574 99 99 GLN HE22 H 6.85 0.01 . 575 99 99 GLN HG2 H 2.589 0.01 . 576 99 99 GLN HG3 H 2.316 0.01 . 577 99 99 GLN C C 175.116 0.1 . 578 99 99 GLN CA C 57.718 0.1 . 579 99 99 GLN CB C 26.801 0.1 . 580 99 99 GLN CG C 35.926 0.1 . 581 99 99 GLN N N 114.199 0.1 . 582 99 99 GLN NE2 N 111.7 0.1 . 583 100 100 VAL H H 6.460 0.01 . 584 100 100 VAL HA H 4.27 0.01 . 585 100 100 VAL HB H 1.83 0.01 . 586 100 100 VAL HG1 H 0.71 0.01 . 587 100 100 VAL HG2 H 0.60 0.01 . 588 100 100 VAL C C 173.294 0.1 . 589 100 100 VAL CA C 61.684 0.1 . 590 100 100 VAL CB C 32.238 0.1 . 591 100 100 VAL CG1 C 23.0 0.1 . 592 100 100 VAL CG2 C 20.1 0.1 . 593 100 100 VAL N N 107.978 0.1 . 594 101 101 ARG H H 8.414 0.01 . 595 101 101 ARG HA H 5.334 0.01 . 596 101 101 ARG C C 177.183 0.1 . 597 101 101 ARG CA C 56.026 0.1 . 598 101 101 ARG CB C 26.707 0.1 . 599 101 101 ARG N N 116.572 0.1 . 600 102 102 VAL H H 8.776 0.01 . 601 102 102 VAL HA H 4.71 0.01 . 602 102 102 VAL HB H 1.96 0.01 . 603 102 102 VAL HG1 H 0.84 0.01 . 604 102 102 VAL HG2 H 0.82 0.01 . 605 102 102 VAL C C 175.819 0.1 . 606 102 102 VAL CA C 61.739 0.1 . 607 102 102 VAL CB C 34.848 0.1 . 608 102 102 VAL CG1 C 21.7 0.1 . 609 102 102 VAL N N 121.380 0.1 . 610 103 103 ILE H H 9.291 0.01 . 611 103 103 ILE HA H 5.380 0.01 . 612 103 103 ILE HB H 1.78 0.01 . 613 103 103 ILE HD1 H 0.94 0.01 . 614 103 103 ILE HG12 H 1.51 0.01 . 615 103 103 ILE HG13 H 0.77 0.01 . 616 103 103 ILE HG2 H 1.05 0.01 . 617 103 103 ILE C C 176.095 0.1 . 618 103 103 ILE CA C 59.927 0.1 . 619 103 103 ILE CB C 40.881 0.1 . 620 103 103 ILE CD1 C 15.2 0.1 . 621 103 103 ILE CG1 C 29.3 0.1 . 622 103 103 ILE CG2 C 18.095 0.1 . 623 103 103 ILE N N 131.190 0.1 . 624 104 104 VAL H H 9.637 0.01 . 625 104 104 VAL HA H 4.877 0.01 . 626 104 104 VAL HB H 1.78 0.01 . 627 104 104 VAL HG1 H 1.09 0.01 . 628 104 104 VAL HG2 H 0.62 0.01 . 629 104 104 VAL C C 175.065 0.1 . 630 104 104 VAL CA C 61.418 0.1 . 631 104 104 VAL CB C 34.870 0.1 . 632 104 104 VAL CG1 C 23.3 0.1 . 633 104 104 VAL CG2 C 21.4 0.1 . 634 104 104 VAL N N 128.432 0.1 . 635 105 105 ASP H H 8.545 0.01 . 636 105 105 ASP HA H 4.950 0.01 . 637 105 105 ASP HB2 H 3.03 0.01 . 638 105 105 ASP HB3 H 2.51 0.01 . 639 105 105 ASP C C 176.413 0.1 . 640 105 105 ASP CA C 52.702 0.1 . 641 105 105 ASP CB C 42.089 0.1 . 642 105 105 ASP N N 128.919 0.1 . 643 106 106 VAL H H 7.915 0.01 . 644 106 106 VAL HA H 3.15 0.01 . 645 106 106 VAL HB H 1.967 0.01 . 646 106 106 VAL HG1 H 0.84 0.01 . 647 106 106 VAL HG2 H 0.78 0.01 . 648 106 106 VAL C C 177.274 0.1 . 649 106 106 VAL CA C 67.173 0.1 . 650 106 106 VAL CB C 32.694 0.1 . 651 106 106 VAL CG1 C 21.4 0.1 . 652 106 106 VAL CG2 C 23.6 0.1 . 653 106 106 VAL N N 124.337 0.1 . 654 107 107 GLU H H 8.533 0.01 . 655 107 107 GLU HA H 4.010 0.01 . 656 107 107 GLU HB2 H 2.043 0.01 . 657 107 107 GLU HB3 H 2.297 0.01 . 658 107 107 GLU HG2 H 2.297 0.01 . 659 107 107 GLU HG3 H 2.221 0.01 . 660 107 107 GLU C C 178.426 0.1 . 661 107 107 GLU CA C 59.222 0.1 . 662 107 107 GLU CB C 29.242 0.1 . 663 107 107 GLU CG C 36.207 0.1 . 664 107 107 GLU N N 120.478 0.1 . 665 108 108 ALA H H 7.901 0.01 . 666 108 108 ALA HA H 4.20 0.01 . 667 108 108 ALA HB H 1.25 0.01 . 668 108 108 ALA C C 176.434 0.1 . 669 108 108 ALA CA C 51.866 0.1 . 670 108 108 ALA CB C 18.750 0.1 . 671 108 108 ALA N N 119.431 0.1 . 672 109 109 GLN H H 7.873 0.01 . 673 109 109 GLN HA H 3.381 0.01 . 674 109 109 GLN HG2 H 2.264 0.01 . 675 109 109 GLN C C 175.190 0.1 . 676 109 109 GLN CA C 56.731 0.1 . 677 109 109 GLN CB C 25.903 0.1 . 678 109 109 GLN N N 115.320 0.1 . 679 110 110 SER H H 8.164 0.01 . 680 110 110 SER HA H 4.97 0.01 . 681 110 110 SER HB2 H 3.51 0.01 . 682 110 110 SER HB3 H 3.60 0.01 . 683 110 110 SER C C 174.692 0.1 . 684 110 110 SER CA C 56.908 0.1 . 685 110 110 SER CB C 66.513 0.1 . 686 110 110 SER N N 112.422 0.1 . 687 111 111 ARG H H 9.133 0.01 . 688 111 111 ARG HA H 5.404 0.01 . 689 111 111 ARG C C 175.423 0.1 . 690 111 111 ARG CA C 53.543 0.1 . 691 111 111 ARG CB C 33.584 0.1 . 692 111 111 ARG N N 126.065 0.1 . 693 112 112 SER H H 9.625 0.01 . 694 112 112 SER HA H 5.83 0.01 . 695 112 112 SER HB2 H 3.94 0.01 . 696 112 112 SER HB3 H 3.81 0.01 . 697 112 112 SER C C 173.801 0.1 . 698 112 112 SER CA C 57.026 0.1 . 699 112 112 SER CB C 65.479 0.1 . 700 112 112 SER N N 123.168 0.1 . 701 113 113 ILE H H 8.596 0.01 . 702 113 113 ILE HA H 5.81 0.01 . 703 113 113 ILE HB H 1.65 0.01 . 704 113 113 ILE HD1 H 0.67 0.01 . 705 113 113 ILE HG12 H 1.47 0.01 . 706 113 113 ILE HG13 H 1.22 0.01 . 707 113 113 ILE HG2 H 0.82 0.01 . 708 113 113 ILE C C 174.613 0.1 . 709 113 113 ILE CA C 58.725 0.1 . 710 113 113 ILE CB C 43.070 0.1 . 711 113 113 ILE CD1 C 14.84 0.1 . 712 113 113 ILE CG1 C 33.6 0.1 . 713 113 113 ILE CG2 C 18.753 0.1 . 714 113 113 ILE N N 117.091 0.1 . 715 114 114 SER H H 7.889 0.01 . 716 114 114 SER HA H 4.019 0.01 . 717 114 114 SER C C 173.234 0.1 . 718 114 114 SER CA C 57.378 0.1 . 719 114 114 SER CB C 65.585 0.1 . 720 114 114 SER N N 110.222 0.1 . 721 115 115 GLN H H 8.966 0.01 . 722 115 115 GLN CA C 54.067 0.1 . 723 115 115 GLN CB C 30.620 0.1 . 724 115 115 GLN N N 120.288 0.1 . 725 119 119 TRP C C 176.238 0.1 . 726 122 122 SER C C 179.005 0.1 . 727 122 122 SER CA C 61.388 0.1 . 728 123 123 ALA H H 7.990 0.01 . 729 123 123 ALA HA H 4.261 0.01 . 730 123 123 ALA HB H 1.326 0.01 . 731 123 123 ALA C C 176.944 0.1 . 732 123 123 ALA CA C 54.816 0.1 . 733 123 123 ALA CB C 18.955 0.1 . 734 123 123 ALA N N 119.257 0.1 . 735 124 124 ARG H H 7.990 0.01 . 736 124 124 ARG HA H 4.278 0.01 . 737 124 124 ARG HB2 H 1.565 0.01 . 738 124 124 ARG HB3 H 1.734 0.01 . 739 124 124 ARG HD2 H 2.920 0.01 . 740 124 124 ARG HD3 H 2.86 0.01 . 741 124 124 ARG HG2 H 1.471 0.01 . 742 124 124 ARG C C 176.296 0.1 . 743 124 124 ARG CA C 55.812 0.1 . 744 124 124 ARG CB C 31.270 0.1 . 745 124 124 ARG CD C 43.2 0.1 . 746 124 124 ARG CG C 27.098 0.1 . 747 124 124 ARG N N 120.101 0.1 . 748 125 125 VAL H H 7.948 0.01 . 749 125 125 VAL CA C 60.043 0.1 . 750 125 125 VAL CB C 32.616 0.1 . 751 125 125 VAL N N 121.410 0.1 . 752 129 129 GLU CA C 60.04 0.1 . 753 129 129 GLU CB C 32.62 0.1 . 754 130 130 PRO HA H 4.440 0.01 . 755 130 130 PRO C C 177.063 0.1 . 756 130 130 PRO CA C 62.417 0.1 . 757 130 130 PRO CB C 32.278 0.1 . 758 130 130 PRO CG C 27.544 0.1 . 759 131 131 LEU H H 8.542 0.01 . 760 131 131 LEU HA H 4.10 0.01 . 761 131 131 LEU HB2 H 1.79 0.01 . 762 131 131 LEU HD1 H 1.02 0.01 . 763 131 131 LEU HD2 H 0.89 0.01 . 764 131 131 LEU HG H 1.85 0.01 . 765 131 131 LEU C C 177.152 0.1 . 766 131 131 LEU CA C 57.239 0.1 . 767 131 131 LEU CB C 41.153 0.1 . 768 131 131 LEU CD1 C 25.364 0.1 . 769 131 131 LEU CD2 C 22.599 0.1 . 770 131 131 LEU CG C 27.3 0.1 . 771 131 131 LEU N N 121.804 0.1 . 772 132 132 GLN H H 7.574 0.01 . 773 132 132 GLN HA H 5.54 0.01 . 774 132 132 GLN HB2 H 1.96 0.01 . 775 132 132 GLN HE21 H 7.45 0.01 . 776 132 132 GLN HE22 H 6.81 0.01 . 777 132 132 GLN HG2 H 2.29 0.01 . 778 132 132 GLN HG3 H 2.27 0.01 . 779 132 132 GLN C C 174.589 0.1 . 780 132 132 GLN CA C 54.592 0.1 . 781 132 132 GLN CB C 32.085 0.1 . 782 132 132 GLN CG C 34.2 0.1 . 783 132 132 GLN N N 115.305 0.1 . 784 132 132 GLN NE2 N 111.42 0.1 . 785 133 133 ARG H H 8.460 0.01 . 786 133 133 ARG CA C 55.066 0.1 . 787 133 133 ARG CB C 28.593 0.1 . 788 133 133 ARG N N 119.661 0.1 . 789 134 134 PRO HA H 5.098 0.01 . 790 134 134 PRO HB2 H 2.57 0.01 . 791 134 134 PRO HB3 H 1.78 0.01 . 792 134 134 PRO HD2 H 4.59 0.01 . 793 134 134 PRO C C 177.271 0.1 . 794 134 134 PRO CA C 62.638 0.1 . 795 134 134 PRO CB C 32.483 0.1 . 796 134 134 PRO CD C 52.0 0.1 . 797 134 134 PRO CG C 28.117 0.1 . 798 135 135 VAL H H 7.658 0.01 . 799 135 135 VAL HA H 3.89 0.01 . 800 135 135 VAL HB H 1.33 0.01 . 801 135 135 VAL HG1 H 1.047 0.01 . 802 135 135 VAL HG2 H 0.977 0.01 . 803 135 135 VAL C C 174.227 0.1 . 804 135 135 VAL CA C 60.410 0.1 . 805 135 135 VAL CB C 33.630 0.1 . 806 135 135 VAL CG1 C 24.977 0.1 . 807 135 135 VAL CG2 C 22.800 0.1 . 808 135 135 VAL N N 124.938 0.1 . 809 136 136 ASP H H 9.338 0.01 . 810 136 136 ASP HA H 4.73 0.01 . 811 136 136 ASP HB2 H 2.88 0.01 . 812 136 136 ASP HB3 H 2.47 0.01 . 813 136 136 ASP CA C 53.818 0.1 . 814 136 136 ASP N N 128.979 0.1 . 815 137 137 PRO HA H 4.112 0.01 . 816 137 137 PRO HB2 H 2.42 0.01 . 817 137 137 PRO HB3 H 1.98 0.01 . 818 137 137 PRO HD2 H 4.02 0.01 . 819 137 137 PRO HD3 H 3.70 0.01 . 820 137 137 PRO HG2 H 2.12 0.01 . 821 137 137 PRO C C 178.188 0.1 . 822 137 137 PRO CA C 65.516 0.1 . 823 137 137 PRO CB C 32.612 0.1 . 824 137 137 PRO CD C 51.6 0.1 . 825 137 137 PRO CG C 27.542 0.1 . 826 138 138 CYC H H 9.261 0.01 . 827 138 138 CYC HA H 4.18 0.01 . 828 138 138 CYC HB2 H 3.397 0.01 . 829 138 138 CYC HB3 H 2.84 0.01 . 830 138 138 CYC C C 177.356 0.1 . 831 138 138 CYC CA C 58.566 0.1 . 832 138 138 CYC CB C 35.352 0.1 . 833 138 138 CYC N N 117.937 0.1 . 834 139 139 HIS H H 7.373 0.01 . 835 139 139 HIS HA H 4.588 0.01 . 836 139 139 HIS HB2 H 2.72 0.01 . 837 139 139 HIS HB3 H 1.66 0.01 . 838 139 139 HIS HD2 H 6.59 0.01 . 839 139 139 HIS C C 176.287 0.1 . 840 139 139 HIS CA C 57.093 0.1 . 841 139 139 HIS CB C 32.5 0.1 . 842 139 139 HIS CD2 C 119.0 0.1 . 843 139 139 HIS N N 117.702 0.1 . 844 140 140 VAL H H 7.414 0.01 . 845 140 140 VAL HA H 3.140 0.01 . 846 140 140 VAL HG1 H 0.804 0.01 . 847 140 140 VAL C C 176.965 0.1 . 848 140 140 VAL CA C 67.554 0.1 . 849 140 140 VAL CB C 31.653 0.1 . 850 140 140 VAL CG1 C 21.248 0.1 . 851 140 140 VAL N N 118.374 0.1 . 852 141 141 HIS H H 7.791 0.01 . 853 141 141 HIS HB2 H 3.125 0.01 . 854 141 141 HIS HD2 H 7.00 0.01 . 855 141 141 HIS HE1 H 6.97 0.01 . 856 141 141 HIS C C 177.711 0.1 . 857 141 141 HIS CA C 60.097 0.1 . 858 141 141 HIS CB C 30.256 0.1 . 859 141 141 HIS N N 117.380 0.1 . 860 142 142 TYR H H 8.120 0.01 . 861 142 142 TYR HA H 3.936 0.01 . 862 142 142 TYR HB2 H 3.31 0.01 . 863 142 142 TYR HB3 H 3.16 0.01 . 864 142 142 TYR HD1 H 6.82 0.01 . 865 142 142 TYR HE1 H 6.53 0.01 . 866 142 142 TYR C C 178.204 0.1 . 867 142 142 TYR CA C 61.511 0.1 . 868 142 142 TYR CB C 39.487 0.1 . 869 142 142 TYR CD1 C 133.6 0.1 . 870 142 142 TYR CE1 C 119.7 0.1 . 871 142 142 TYR N N 122.628 0.1 . 872 143 143 LEU H H 7.771 0.01 . 873 143 143 LEU HA H 3.735 0.01 . 874 143 143 LEU HB2 H 1.46 0.01 . 875 143 143 LEU HB3 H 0.84 0.01 . 876 143 143 LEU HD1 H 0.23 0.01 . 877 143 143 LEU HD2 H 0.43 0.01 . 878 143 143 LEU HG H 1.12 0.01 . 879 143 143 LEU C C 179.636 0.1 . 880 143 143 LEU CA C 57.304 0.1 . 881 143 143 LEU CB C 41.634 0.1 . 882 143 143 LEU CD1 C 26.1 0.1 . 883 143 143 LEU CD2 C 20.8 0.1 . 884 143 143 LEU CG C 26.8 0.1 . 885 143 143 LEU N N 118.050 0.1 . 886 144 144 LYS H H 8.665 0.01 . 887 144 144 LYS HA H 3.903 0.01 . 888 144 144 LYS HB2 H 1.718 0.01 . 889 144 144 LYS HD2 H 1.523 0.01 . 890 144 144 LYS HE2 H 2.795 0.01 . 891 144 144 LYS HG2 H 1.283 0.01 . 892 144 144 LYS HG3 H 1.43 0.01 . 893 144 144 LYS C C 181.884 0.1 . 894 144 144 LYS CA C 60.195 0.1 . 895 144 144 LYS CB C 32.310 0.1 . 896 144 144 LYS CD C 29.372 0.1 . 897 144 144 LYS CG C 25.534 0.1 . 898 144 144 LYS N N 121.247 0.1 . 899 145 145 SER H H 8.447 0.01 . 900 145 145 SER HA H 4.070 0.01 . 901 145 145 SER HB2 H 3.80 0.01 . 902 145 145 SER HB3 H 3.68 0.01 . 903 145 145 SER C C 174.977 0.1 . 904 145 145 SER CA C 61.6 0.1 . 905 145 145 SER CB C 62.6 0.1 . 906 145 145 SER N N 116.491 0.1 . 907 146 146 MET H H 7.037 0.01 . 908 146 146 MET HA H 4.20 0.01 . 909 146 146 MET HB2 H 1.98 0.01 . 910 146 146 MET HG2 H 2.41 0.01 . 911 146 146 MET HG3 H 2.242 0.01 . 912 146 146 MET C C 176.478 0.1 . 913 146 146 MET CA C 56.637 0.1 . 914 146 146 MET CB C 34.907 0.1 . 915 146 146 MET CG C 32.860 0.1 . 916 146 146 MET N N 118.550 0.1 . 917 147 147 GLY H H 7.979 0.01 . 918 147 147 GLY HA2 H 3.672 0.01 . 919 147 147 GLY HA3 H 4.008 0.01 . 920 147 147 GLY C C 173.482 0.1 . 921 147 147 GLY CA C 45.328 0.1 . 922 147 147 GLY N N 108.910 0.1 . 923 148 148 VAL H H 7.436 0.01 . 924 148 148 VAL HA H 3.38 0.01 . 925 148 148 VAL HB H 1.52 0.01 . 926 148 148 VAL HG1 H 0.38 0.01 . 927 148 148 VAL C C 174.128 0.1 . 928 148 148 VAL CA C 62.958 0.1 . 929 148 148 VAL CB C 32.926 0.1 . 930 148 148 VAL CG1 C 23.0 0.1 . 931 148 148 VAL N N 119.776 0.1 . 932 149 149 ALA H H 8.560 0.01 . 933 149 149 ALA HA H 4.47 0.01 . 934 149 149 ALA HB H 1.008 0.01 . 935 149 149 ALA C C 177.603 0.1 . 936 149 149 ALA CA C 51.670 0.1 . 937 149 149 ALA CB C 20.424 0.1 . 938 149 149 ALA N N 126.401 0.1 . 939 150 150 SER H H 7.770 0.01 . 940 150 150 SER HA H 5.29 0.01 . 941 150 150 SER HB2 H 4.06 0.01 . 942 150 150 SER HB3 H 3.77 0.01 . 943 150 150 SER C C 173.163 0.1 . 944 150 150 SER CA C 56.097 0.1 . 945 150 150 SER CB C 64.731 0.1 . 946 150 150 SER N N 114.567 0.1 . 947 151 151 SER H H 8.658 0.01 . 948 151 151 SER HA H 5.68 0.01 . 949 151 151 SER HB2 H 3.76 0.01 . 950 151 151 SER HB3 H 3.28 0.01 . 951 151 151 SER C C 171.263 0.1 . 952 151 151 SER CA C 56.3 0.1 . 953 151 151 SER CB C 65.589 0.1 . 954 151 151 SER N N 122.341 0.1 . 955 152 152 LEU H H 9.057 0.01 . 956 152 152 LEU HA H 5.27 0.01 . 957 152 152 LEU HB2 H 1.53 0.01 . 958 152 152 LEU HB3 H 1.02 0.01 . 959 152 152 LEU HD1 H 0.30 0.01 . 960 152 152 LEU HD2 H 0.39 0.01 . 961 152 152 LEU HG H 1.14 0.01 . 962 152 152 LEU C C 174.384 0.1 . 963 152 152 LEU CA C 54.042 0.1 . 964 152 152 LEU CB C 43.879 0.1 . 965 152 152 LEU CD1 C 25.1 0.1 . 966 152 152 LEU CD2 C 23.43 0.1 . 967 152 152 LEU CG C 28.0 0.1 . 968 152 152 LEU N N 131.142 0.1 . 969 153 153 VAL H H 8.747 0.01 . 970 153 153 VAL HA H 5.068 0.01 . 971 153 153 VAL HB H 2.06 0.01 . 972 153 153 VAL HG1 H 0.90 0.01 . 973 153 153 VAL HG2 H 1.30 0.01 . 974 153 153 VAL C C 173.936 0.1 . 975 153 153 VAL CA C 61.036 0.1 . 976 153 153 VAL CB C 35.516 0.1 . 977 153 153 VAL CG1 C 26.184 0.1 . 978 153 153 VAL CG2 C 23.1 0.1 . 979 153 153 VAL N N 125.053 0.1 . 980 154 154 VAL H H 8.985 0.01 . 981 154 154 VAL HA H 4.74 0.01 . 982 154 154 VAL HB H 1.88 0.01 . 983 154 154 VAL HG1 H 0.93 0.01 . 984 154 154 VAL HG2 H 0.74 0.01 . 985 154 154 VAL CA C 58.294 0.1 . 986 154 154 VAL CB C 36.152 0.1 . 987 154 154 VAL CG1 C 20.0 0.1 . 988 154 154 VAL CG2 C 20.5 0.1 . 989 154 154 VAL N N 126.490 0.1 . 990 155 155 PRO HA H 4.408 0.01 . 991 155 155 PRO HB2 H 1.863 0.01 . 992 155 155 PRO C C 173.808 0.1 . 993 155 155 PRO CA C 63.223 0.1 . 994 155 155 PRO CB C 32.722 0.1 . 995 155 155 PRO CG C 27.230 0.1 . 996 156 156 LEU H H 8.324 0.01 . 997 156 156 LEU HA H 4.676 0.01 . 998 156 156 LEU HD1 H 0.823 0.01 . 999 156 156 LEU C C 175.314 0.1 . 1000 156 156 LEU CA C 52.768 0.1 . 1001 156 156 LEU CB C 43.432 0.1 . 1002 156 156 LEU CD1 C 23.035 0.1 . 1003 156 156 LEU N N 119.029 0.1 . 1004 157 157 MET H H 8.609 0.01 . 1005 157 157 MET C C 175.711 0.1 . 1006 157 157 MET CA C 52.590 0.1 . 1007 157 157 MET CB C 31.975 0.1 . 1008 157 157 MET N N 121.890 0.1 . 1009 158 158 HIS H H 9.039 0.01 . 1010 158 158 HIS HD2 H 7.29 0.01 . 1011 158 158 HIS HE1 H 7.28 0.01 . 1012 158 158 HIS CA C 52.908 0.1 . 1013 158 158 HIS CB C 31.930 0.1 . 1014 158 158 HIS N N 119.531 0.1 . 1015 159 159 HIS C C 179.872 0.1 . 1016 160 160 GLN HA H 4.395 0.01 . 1017 160 160 GLN HB2 H 2.330 0.01 . 1018 160 160 GLN HE21 H 7.59 0.01 . 1019 160 160 GLN HE22 H 6.88 0.01 . 1020 160 160 GLN C C 175.439 0.1 . 1021 160 160 GLN CA C 56.540 0.1 . 1022 160 160 GLN CB C 28.662 0.1 . 1023 160 160 GLN CG C 34.840 0.1 . 1024 160 160 GLN NE2 N 112.6 0.1 . 1025 161 161 GLU H H 8.289 0.01 . 1026 161 161 GLU HA H 4.451 0.01 . 1027 161 161 GLU HB2 H 2.115 0.01 . 1028 161 161 GLU HG2 H 2.366 0.01 . 1029 161 161 GLU HG3 H 2.285 0.01 . 1030 161 161 GLU C C 175.329 0.1 . 1031 161 161 GLU CA C 54.708 0.1 . 1032 161 161 GLU CB C 31.318 0.1 . 1033 161 161 GLU CG C 36.123 0.1 . 1034 161 161 GLU N N 119.617 0.1 . 1035 162 162 LEU H H 8.900 0.01 . 1036 162 162 LEU HA H 4.832 0.01 . 1037 162 162 LEU C C 174.234 0.1 . 1038 162 162 LEU CA C 54.572 0.1 . 1039 162 162 LEU CB C 42.786 0.1 . 1040 162 162 LEU N N 124.672 0.1 . 1041 163 163 TRP H H 9.180 0.01 . 1042 163 163 TRP HA H 4.526 0.01 . 1043 163 163 TRP HB2 H 3.121 0.01 . 1044 163 163 TRP HD1 H 7.22 0.01 . 1045 163 163 TRP HE1 H 10.37 0.01 . 1046 163 163 TRP HE3 H 7.55 0.01 . 1047 163 163 TRP HH2 H 7.09 0.01 . 1048 163 163 TRP HZ2 H 7.43 0.01 . 1049 163 163 TRP HZ3 H 7.17 0.01 . 1050 163 163 TRP C C 177.781 0.1 . 1051 163 163 TRP CA C 60.172 0.1 . 1052 163 163 TRP CB C 31.918 0.1 . 1053 163 163 TRP CD1 C 127.09 0.1 . 1054 163 163 TRP CE3 C 120.84 0.1 . 1055 163 163 TRP CH2 C 121.95 0.1 . 1056 163 163 TRP CZ2 C 114.59 0.1 . 1057 163 163 TRP CZ3 C 124.65 0.1 . 1058 163 163 TRP N N 132.733 0.1 . 1059 163 163 TRP NE1 N 131.38 0.1 . 1060 164 164 GLY H H 8.698 0.01 . 1061 164 164 GLY HA2 H 4.40 0.01 . 1062 164 164 GLY HA3 H 4.16 0.01 . 1063 164 164 GLY C C 170.527 0.1 . 1064 164 164 GLY CA C 47.380 0.1 . 1065 164 164 GLY N N 104.544 0.1 . 1066 165 165 LEU H H 9.584 0.01 . 1067 165 165 LEU HA H 4.891 0.01 . 1068 165 165 LEU C C 174.098 0.1 . 1069 165 165 LEU CA C 53.431 0.1 . 1070 165 165 LEU CB C 46.553 0.1 . 1071 165 165 LEU CG C 26.241 0.1 . 1072 165 165 LEU N N 117.358 0.1 . 1073 166 166 LEU H H 9.580 0.01 . 1074 166 166 LEU HA H 5.04 0.01 . 1075 166 166 LEU HB2 H 1.89 0.01 . 1076 166 166 LEU HB3 H 1.15 0.01 . 1077 166 166 LEU HD1 H 0.68 0.01 . 1078 166 166 LEU HD2 H 0.70 0.01 . 1079 166 166 LEU HG H 1.36 0.01 . 1080 166 166 LEU C C 172.103 0.1 . 1081 166 166 LEU CA C 54.073 0.1 . 1082 166 166 LEU CB C 44.154 0.1 . 1083 166 166 LEU CD1 C 25.9 0.1 . 1084 166 166 LEU CD2 C 24.1 0.1 . 1085 166 166 LEU CG C 27.8 0.1 . 1086 166 166 LEU N N 126.488 0.1 . 1087 167 167 VAL H H 9.118 0.01 . 1088 167 167 VAL HA H 4.99 0.01 . 1089 167 167 VAL HB H 1.56 0.01 . 1090 167 167 VAL HG1 H 0.56 0.01 . 1091 167 167 VAL HG2 H 0.48 0.01 . 1092 167 167 VAL C C 175.183 0.1 . 1093 167 167 VAL CA C 60.885 0.1 . 1094 167 167 VAL CB C 36.002 0.1 . 1095 167 167 VAL CG1 C 20.1 0.1 . 1096 167 167 VAL CG2 C 20.5 0.1 . 1097 167 167 VAL N N 126.011 0.1 . 1098 168 168 SER H H 9.632 0.01 . 1099 168 168 SER HA H 5.42 0.01 . 1100 168 168 SER HB2 H 3.98 0.01 . 1101 168 168 SER HB3 H 3.31 0.01 . 1102 168 168 SER C C 174.618 0.1 . 1103 168 168 SER CA C 56.013 0.1 . 1104 168 168 SER CB C 64.2 0.1 . 1105 168 168 SER N N 120.154 0.1 . 1106 169 169 HIS H H 10.172 0.01 . 1107 169 169 HIS HA H 5.95 0.01 . 1108 169 169 HIS HB2 H 3.08 0.01 . 1109 169 169 HIS HB3 H 3.00 0.01 . 1110 169 169 HIS HD2 H 7.34 0.01 . 1111 169 169 HIS HE1 H 7.28 0.01 . 1112 169 169 HIS HE2 H 10.07 0.01 . 1113 169 169 HIS C C 173.171 0.1 . 1114 169 169 HIS CA C 52.529 0.1 . 1115 169 169 HIS CB C 38.030 0.1 . 1116 169 169 HIS CD2 C 131.19 0.1 . 1117 169 169 HIS N N 131.426 0.1 . 1118 170 170 HIS H H 8.766 0.01 . 1119 170 170 HIS HA H 5.56 0.01 . 1120 170 170 HIS HB2 H 3.61 0.01 . 1121 170 170 HIS HB3 H 2.95 0.01 . 1122 170 170 HIS C C 176.203 0.1 . 1123 170 170 HIS CA C 55.470 0.1 . 1124 170 170 HIS CB C 36.954 0.1 . 1125 170 170 HIS N N 119.877 0.1 . 1126 171 171 ALA H H 9.619 0.01 . 1127 171 171 ALA HA H 4.53 0.01 . 1128 171 171 ALA HB H 1.317 0.01 . 1129 171 171 ALA C C 174.639 0.1 . 1130 171 171 ALA CA C 53.693 0.1 . 1131 171 171 ALA CB C 19.394 0.1 . 1132 171 171 ALA N N 129.645 0.1 . 1133 172 172 GLU H H 6.937 0.01 . 1134 172 172 GLU CA C 53.230 0.1 . 1135 172 172 GLU CB C 31.705 0.1 . 1136 172 172 GLU N N 115.955 0.1 . 1137 175 175 PRO C C 176.114 0.1 . 1138 175 175 PRO CA C 62.117 0.1 . 1139 175 175 PRO CB C 32.280 0.1 . 1140 176 176 TYR H H 8.748 0.01 . 1141 176 176 TYR HA H 4.694 0.01 . 1142 176 176 TYR HB2 H 2.72 0.01 . 1143 176 176 TYR HB3 H 2.65 0.01 . 1144 176 176 TYR HD1 H 6.94 0.01 . 1145 176 176 TYR HE1 H 6.52 0.01 . 1146 176 176 TYR C C 175.825 0.1 . 1147 176 176 TYR CA C 57.572 0.1 . 1148 176 176 TYR CB C 41.27 0.1 . 1149 176 176 TYR CD1 C 133.2 0.1 . 1150 176 176 TYR CE1 C 118.0 0.1 . 1151 176 176 TYR N N 118.810 0.1 . 1152 177 177 SER H H 9.176 0.01 . 1153 177 177 SER CA C 56.158 0.1 . 1154 177 177 SER CB C 65.972 0.1 . 1155 177 177 SER N N 120.202 0.1 . 1156 178 178 GLN C C 178.823 0.1 . 1157 178 178 GLN CA C 60.029 0.1 . 1158 178 178 GLN CB C 29.416 0.1 . 1159 179 179 GLU H H 8.003 0.01 . 1160 179 179 GLU CA C 59.878 0.1 . 1161 179 179 GLU CB C 30.192 0.1 . 1162 179 179 GLU N N 118.920 0.1 . 1163 182 182 GLN C C 180.324 0.1 . 1164 182 182 GLN CA C 58.966 0.1 . 1165 182 182 GLN CB C 29.309 0.1 . 1166 183 183 VAL H H 8.837 0.01 . 1167 183 183 VAL HA H 3.544 0.01 . 1168 183 183 VAL HG1 H 1.066 0.01 . 1169 183 183 VAL C C 177.165 0.1 . 1170 183 183 VAL CA C 67.340 0.1 . 1171 183 183 VAL CB C 31.625 0.1 . 1172 183 183 VAL N N 119.232 0.1 . 1173 184 184 VAL H H 8.409 0.01 . 1174 184 184 VAL CA C 61.341 0.1 . 1175 184 184 VAL CB C 28.751 0.1 . 1176 184 184 VAL N N 120.147 0.1 . 1177 186 186 LEU HA H 4.191 0.01 . 1178 186 186 LEU C C 180.853 0.1 . 1179 186 186 LEU CA C 58.152 0.1 . 1180 186 186 LEU CB C 41.715 0.1 . 1181 186 186 LEU CD1 C 25.795 0.1 . 1182 187 187 LEU H H 7.939 0.01 . 1183 187 187 LEU HA H 3.98 0.01 . 1184 187 187 LEU HB2 H 1.83 0.01 . 1185 187 187 LEU HB3 H 1.22 0.01 . 1186 187 187 LEU HD1 H 0.65 0.01 . 1187 187 187 LEU HD2 H 0.72 0.01 . 1188 187 187 LEU HG H 1.71 0.01 . 1189 187 187 LEU C C 178.745 0.1 . 1190 187 187 LEU CA C 58.116 0.1 . 1191 187 187 LEU CB C 41.002 0.1 . 1192 187 187 LEU CD1 C 25.3 0.1 . 1193 187 187 LEU CD2 C 23.7 0.1 . 1194 187 187 LEU CG C 27.0 0.1 . 1195 187 187 LEU N N 119.902 0.1 . 1196 188 188 ALA H H 8.777 0.01 . 1197 188 188 ALA HA H 3.69 0.01 . 1198 188 188 ALA HB H 1.40 0.01 . 1199 188 188 ALA C C 179.733 0.1 . 1200 188 188 ALA CA C 55.766 0.1 . 1201 188 188 ALA CB C 17.727 0.1 . 1202 188 188 ALA N N 124.067 0.1 . 1203 189 189 ASP H H 8.889 0.01 . 1204 189 189 ASP HA H 4.32 0.01 . 1205 189 189 ASP HB2 H 2.98 0.01 . 1206 189 189 ASP HB3 H 2.66 0.01 . 1207 189 189 ASP C C 179.743 0.1 . 1208 189 189 ASP CA C 57.377 0.1 . 1209 189 189 ASP CB C 39.810 0.1 . 1210 189 189 ASP N N 119.061 0.1 . 1211 190 190 GLN H H 7.576 0.01 . 1212 190 190 GLN C C 178.667 0.1 . 1213 190 190 GLN CA C 58.050 0.1 . 1214 190 190 GLN CB C 27.939 0.1 . 1215 190 190 GLN N N 118.340 0.1 . 1216 191 191 VAL H H 8.290 0.01 . 1217 191 191 VAL HA H 3.29 0.01 . 1218 191 191 VAL HB H 2.18 0.01 . 1219 191 191 VAL HG1 H 0.89 0.01 . 1220 191 191 VAL HG2 H 0.61 0.01 . 1221 191 191 VAL C C 177.167 0.1 . 1222 191 191 VAL CA C 67.008 0.1 . 1223 191 191 VAL CB C 30.358 0.1 . 1224 191 191 VAL CG1 C 24.6 0.1 . 1225 191 191 VAL CG2 C 22.6 0.1 . 1226 191 191 VAL N N 121.704 0.1 . 1227 192 192 SER H H 8.341 0.01 . 1228 192 192 SER C C 177.103 0.1 . 1229 192 192 SER CA C 62.670 0.1 . 1230 192 192 SER CB C 62.891 0.1 . 1231 192 192 SER N N 115.695 0.1 . 1232 193 193 ILE H H 7.450 0.01 . 1233 193 193 ILE HA H 3.673 0.01 . 1234 193 193 ILE HB H 1.95 0.01 . 1235 193 193 ILE HD1 H 0.82 0.01 . 1236 193 193 ILE HG12 H 1.73 0.01 . 1237 193 193 ILE HG13 H 1.06 0.01 . 1238 193 193 ILE HG2 H 0.85 0.01 . 1239 193 193 ILE C C 178.014 0.1 . 1240 193 193 ILE CA C 65.094 0.1 . 1241 193 193 ILE CB C 38.141 0.1 . 1242 193 193 ILE CD1 C 13.17 0.1 . 1243 193 193 ILE CG1 C 29.4 0.1 . 1244 193 193 ILE CG2 C 17.207 0.1 . 1245 193 193 ILE N N 122.736 0.1 . 1246 194 194 ALA H H 7.791 0.01 . 1247 194 194 ALA HA H 3.96 0.01 . 1248 194 194 ALA HB H 1.41 0.01 . 1249 194 194 ALA C C 180.381 0.1 . 1250 194 194 ALA CA C 55.044 0.1 . 1251 194 194 ALA CB C 18.360 0.1 . 1252 194 194 ALA N N 123.462 0.1 . 1253 195 195 ILE H H 8.636 0.01 . 1254 195 195 ILE HA H 3.07 0.01 . 1255 195 195 ILE HB H 1.39 0.01 . 1256 195 195 ILE HD1 H -0.48 0.01 . 1257 195 195 ILE HG12 H 1.15 0.01 . 1258 195 195 ILE HG13 H -0.48 0.01 . 1259 195 195 ILE HG2 H -0.28 0.01 . 1260 195 195 ILE C C 177.629 0.1 . 1261 195 195 ILE CA C 65.53 0.1 . 1262 195 195 ILE CB C 37.874 0.1 . 1263 195 195 ILE CD1 C 13.7 0.1 . 1264 195 195 ILE CG1 C 29.3 0.1 . 1265 195 195 ILE CG2 C 15.9 0.1 . 1266 195 195 ILE N N 120.302 0.1 . 1267 196 196 ALA H H 7.346 0.01 . 1268 196 196 ALA HA H 3.865 0.01 . 1269 196 196 ALA HB H 1.42 0.01 . 1270 196 196 ALA C C 180.451 0.1 . 1271 196 196 ALA CA C 54.611 0.1 . 1272 196 196 ALA CB C 17.878 0.1 . 1273 196 196 ALA N N 120.110 0.1 . 1274 197 197 GLN H H 8.098 0.01 . 1275 197 197 GLN HA H 4.082 0.01 . 1276 197 197 GLN HB2 H 2.096 0.01 . 1277 197 197 GLN HE21 H 6.92 0.01 . 1278 197 197 GLN HE22 H 7.69 0.01 . 1279 197 197 GLN HG2 H 2.443 0.01 . 1280 197 197 GLN C C 178.018 0.1 . 1281 197 197 GLN CA C 57.945 0.1 . 1282 197 197 GLN CB C 28.715 0.1 . 1283 197 197 GLN CG C 34.147 0.1 . 1284 197 197 GLN N N 116.894 0.1 . 1285 197 197 GLN NE2 N 112.67 0.1 . 1286 198 198 ALA H H 8.106 0.01 . 1287 198 198 ALA HA H 4.19 0.01 . 1288 198 198 ALA HB H 1.486 0.01 . 1289 198 198 ALA C C 179.652 0.1 . 1290 198 198 ALA CA C 54.389 0.1 . 1291 198 198 ALA CB C 19.042 0.1 . 1292 198 198 ALA N N 122.979 0.1 . 1293 199 199 GLU H H 7.941 0.01 . 1294 199 199 GLU HA H 4.184 0.01 . 1295 199 199 GLU HB2 H 2.200 0.01 . 1296 199 199 GLU HB3 H 1.939 0.01 . 1297 199 199 GLU HG2 H 2.287 0.01 . 1298 199 199 GLU HG3 H 2.130 0.01 . 1299 199 199 GLU C C 177.836 0.1 . 1300 199 199 GLU CA C 57.937 0.1 . 1301 199 199 GLU CB C 29.871 0.1 . 1302 199 199 GLU CG C 36.173 0.1 . 1303 199 199 GLU N N 117.777 0.1 . 1304 200 200 LEU H H 7.763 0.01 . 1305 200 200 LEU HA H 4.28 0.01 . 1306 200 200 LEU HB2 H 1.798 0.01 . 1307 200 200 LEU HB3 H 1.654 0.01 . 1308 200 200 LEU HD1 H 0.95 0.01 . 1309 200 200 LEU HD2 H 0.91 0.01 . 1310 200 200 LEU C C 178.382 0.1 . 1311 200 200 LEU CA C 56.315 0.1 . 1312 200 200 LEU CB C 42.194 0.1 . 1313 200 200 LEU CD1 C 26.9 0.1 . 1314 200 200 LEU CD2 C 25.0 0.1 . 1315 200 200 LEU N N 120.195 0.1 . 1316 201 201 SER H H 8.014 0.01 . 1317 201 201 SER HA H 4.343 0.01 . 1318 201 201 SER HB2 H 3.927 0.01 . 1319 201 201 SER C C 175.038 0.1 . 1320 201 201 SER CA C 59.410 0.1 . 1321 201 201 SER CB C 63.518 0.1 . 1322 201 201 SER N N 114.513 0.1 . 1323 202 202 LEU H H 7.893 0.01 . 1324 202 202 LEU CA C 55.87 0.1 . 1325 202 202 LEU CB C 42.19 0.1 . 1326 202 202 LEU N N 122.426 0.1 . stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_5 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DHACA 32 ASP HA 32 ASP CA -4.810 ? ? . . 0.4 DHACA 33 GLN HA 33 GLN CA -4.190 ? ? . . 0.4 DHACA 35 LEU HA 35 LEU CA 18.290 ? ? . . 0.4 DHACA 36 ARG HA 36 ARG CA -13.230 ? ? . . 0.4 DHACA 44 ALA HA 44 ALA CA -10.110 ? ? . . 0.4 DHACA 45 PHE HA 45 PHE CA -2.000 ? ? . . 0.4 DHACA 46 LEU HA 46 LEU CA 11.050 ? ? . . 0.4 DHACA 47 GLY HA2 47 GLY CA -4.330 ? ? . . 0.4 DHACA 47 GLY HA3 47 GLY CA -4.330 ? ? . . 0.4 DHACA 48 THR HA 48 THR CA -40.520 ? ? . . 0.4 DHACA 49 ASP HA 49 ASP CA 22.630 ? ? . . 0.4 DHACA 51 VAL HA 51 VAL CA 18.760 ? ? . . 0.4 DHACA 52 LYS HA 52 LYS CA 17.630 ? ? . . 0.4 DHACA 54 TYR HA 54 TYR CA 26.170 ? ? . . 0.4 DHACA 55 ARG HA 55 ARG CA 23.180 ? ? . . 0.4 DHACA 56 PHE HA 56 PHE CA -10.400 ? ? . . 0.4 DHACA 58 PRO HA 58 PRO CA 18.640 ? ? . . 0.4 DHACA 59 GLU HA 59 GLU CA 15.450 ? ? . . 0.4 DHACA 61 HIS HA 61 HIS CA -34.070 ? ? . . 0.4 DHACA 63 THR HA 63 THR CA -7.080 ? ? . . 0.4 DHACA 64 VAL HA 64 VAL CA 22.010 ? ? . . 0.4 DHACA 65 VAL HA 65 VAL CA 24.560 ? ? . . 0.4 DHACA 66 ALA HA 66 ALA CA 30.150 ? ? . . 0.4 DHACA 67 GLU HA 67 GLU CA 21.110 ? ? . . 0.4 DHACA 68 ALA HA 68 ALA CA 27.500 ? ? . . 0.4 DHACA 69 ARG HA 69 ARG CA 26.360 ? ? . . 0.4 DHACA 70 GLY HA2 70 GLY CA 11.260 ? ? . . 0.4 DHACA 70 GLY HA3 70 GLY CA 11.260 ? ? . . 0.4 DHACA 72 GLU HA 72 GLU CA -30.950 ? ? . . 0.4 DHACA 73 ARG HA 73 ARG CA -6.750 ? ? . . 0.4 DHACA 76 SER HA 76 SER CA 20.720 ? ? . . 0.4 DHACA 77 LEU HA 77 LEU CA 6.990 ? ? . . 0.4 DHACA 78 LEU HA 78 LEU CA 27.710 ? ? . . 0.4 DHACA 79 GLY HA2 79 GLY CA 12.840 ? ? . . 0.4 DHACA 79 GLY HA3 79 GLY CA 12.840 ? ? . . 0.4 DHACA 80 LEU HA 80 LEU CA 10.660 ? ? . . 0.4 DHACA 81 THR HA 81 THR CA 5.890 ? ? . . 0.4 DHACA 85 GLY HA2 85 GLY CA 35.490 ? ? . . 0.4 DHACA 85 GLY HA3 85 GLY CA 35.490 ? ? . . 0.4 DHACA 86 ASP HA 86 ASP CA -22.270 ? ? . . 0.4 DHACA 90 GLU HA 90 GLU CA -1.650 ? ? . . 0.4 DHACA 91 ALA HA 91 ALA CA 6.420 ? ? . . 0.4 DHACA 92 ARG HA 92 ARG CA 12.950 ? ? . . 0.4 DHACA 93 ARG HA 93 ARG CA -35.190 ? ? . . 0.4 DHACA 94 LEU HA 94 LEU CA 27.830 ? ? . . 0.4 DHACA 95 PHE HA 95 PHE CA -14.710 ? ? . . 0.4 DHACA 96 ARG HA 96 ARG CA 12.710 ? ? . . 0.4 DHACA 98 ALA HA 98 ALA CA 13.170 ? ? . . 0.4 DHACA 99 GLN HA 99 GLN CA 21.780 ? ? . . 0.4 DHACA 100 VAL HA 100 VAL CA 16.530 ? ? . . 0.4 DHACA 101 ARG HA 101 ARG CA 10.120 ? ? . . 0.4 DHACA 103 ILE HA 103 ILE CA 31.780 ? ? . . 0.4 DHACA 105 ASP HA 105 ASP CA 29.370 ? ? . . 0.4 DHACA 106 VAL HA 106 VAL CA 7.230 ? ? . . 0.4 DHACA 107 GLU HA 107 GLU CA 5.500 ? ? . . 0.4 DHACA 108 ALA HA 108 ALA CA -33.720 ? ? . . 0.4 DHACA 110 SER HA 110 SER CA 17.290 ? ? . . 0.4 DHACA 111 ARG HA 111 ARG CA 26.330 ? ? . . 0.4 DHACA 112 SER HA 112 SER CA 28.800 ? ? . . 0.4 DHACA 113 ILE HA 113 ILE CA 25.790 ? ? . . 0.4 DHACA 124 ARG HA 124 ARG CA 2.170 ? ? . . 0.4 DHACA 128 GLY HA2 128 GLY CA 9.000 ? ? . . 0.4 DHACA 128 GLY HA3 128 GLY CA 9.000 ? ? . . 0.4 DHACA 130 PRO HA 130 PRO CA 14.290 ? ? . . 0.4 DHACA 131 LEU HA 131 LEU CA -30.590 ? ? . . 0.4 DHACA 132 GLN HA 132 GLN CA 17.200 ? ? . . 0.4 DHACA 134 PRO HA 134 PRO CA 2.140 ? ? . . 0.4 DHACA 137 PRO HA 137 PRO CA -8.230 ? ? . . 0.4 DHACA 138 CYC HA 138 CYC CA 8.620 ? ? . . 0.4 DHACA 138 CYC HAA1 138 CYC CAA -1.77 ? ? . . 0.4 DHACA 138 CYC HAA2 138 CYC CAA -1.77 ? ? . . 0.4 DHACA 138 CYC HAB1 138 CYC CAB 0.09 ? ? . . 0.4 DHACA 138 CYC HAB2 138 CYC CAB 0.09 ? ? . . 0.4 DHACA 138 CYC HAC1 138 CYC CAC 4.60 ? ? . . 0.4 DHACA 138 CYC HAC2 138 CYC CAC 4.60 ? ? . . 0.4 DHACA 138 CYC HAD1 138 CYC CAD -5.83 ? ? . . 0.4 DHACA 138 CYC HAD2 138 CYC CAD -5.83 ? ? . . 0.4 DHACA 138 CYC HAE1 138 CYC CAE 1.59 ? ? . . 0.4 DHACA 138 CYC HAE2 138 CYC CAE 1.59 ? ? . . 0.4 DHACA 138 CYC HAF1 138 CYC CAF -7.89 ? ? . . 0.4 DHACA 138 CYC HAF2 138 CYC CAF -7.89 ? ? . . 0.4 DHACA 139 HIS HA 139 HIS CA 7.900 ? ? . . 0.4 DHACA 140 VAL HA 140 VAL CA 2.390 ? ? . . 0.4 DHACA 141 HIS HA 141 HIS CA -24.470 ? ? . . 0.4 DHACA 142 TYR HA 142 TYR CA 17.340 ? ? . . 0.4 DHACA 143 LEU HA 143 LEU CA -5.110 ? ? . . 0.4 DHACA 144 LYS HA 144 LYS CA -2.100 ? ? . . 0.4 DHACA 145 SER HA 145 SER CA -18.330 ? ? . . 0.4 DHACA 146 MET HA 146 MET CA 20.490 ? ? . . 0.4 DHACA 147 GLY HA2 147 GLY CA -1.570 ? ? . . 0.4 DHACA 147 GLY HA3 147 GLY CA -1.570 ? ? . . 0.4 DHACA 148 VAL HA 148 VAL CA 6.380 ? ? . . 0.4 DHACA 149 ALA HA 149 ALA CA 6.400 ? ? . . 0.4 DHACA 150 SER HA 150 SER CA 26.050 ? ? . . 0.4 DHACA 153 VAL HA 153 VAL CA 30.630 ? ? . . 0.4 DHACA 155 PRO HA 155 PRO CA 21.090 ? ? . . 0.4 DHACA 156 LEU HA 156 LEU CA 8.210 ? ? . . 0.4 DHACA 157 MET HA 157 MET CA -5.650 ? ? . . 0.4 DHACA 160 GLN HA 160 GLN CA -20.630 ? ? . . 0.4 DHACA 161 GLU HA 161 GLU CA 18.370 ? ? . . 0.4 DHACA 163 TRP HA 163 TRP CA -20.060 ? ? . . 0.4 DHACA 166 LEU HA 166 LEU CA 32.880 ? ? . . 0.4 DHACA 168 SER HA 168 SER CA 27.120 ? ? . . 0.4 DHACA 170 HIS HA 170 HIS CA 31.810 ? ? . . 0.4 DHACA 171 ALA HA 171 ALA CA 6.050 ? ? . . 0.4 DHACA 175 PRO HA 175 PRO CA 4.160 ? ? . . 0.4 DHACA 176 TYR HA 176 TYR CA 32.260 ? ? . . 0.4 DHACA 182 GLN HA 182 GLN CA 2.670 ? ? . . 0.4 DHACA 183 VAL HA 183 VAL CA -16.420 ? ? . . 0.4 DHACA 184 VAL HA 184 VAL CA 16.950 ? ? . . 0.4 DHACA 186 LEU HA 186 LEU CA -0.010 ? ? . . 0.4 DHACA 187 LEU HA 187 LEU CA -12.080 ? ? . . 0.4 DHACA 188 ALA HA 188 ALA CA 27.600 ? ? . . 0.4 DHACA 191 VAL HA 191 VAL CA 12.570 ? ? . . 0.4 DHACA 193 ILE HA 193 ILE CA 5.390 ? ? . . 0.4 DHACA 194 ALA HA 194 ALA CA -22.650 ? ? . . 0.4 DHACA 195 ILE HA 195 ILE CA 31.370 ? ? . . 0.4 DHACA 196 ALA HA 196 ALA CA 2.420 ? ? . . 0.4 DHACA 197 GLN HA 197 GLN CA -13.550 ? ? . . 0.4 DHACA 198 ALA HA 198 ALA CA 5.860 ? ? . . 0.4 DHACA 199 GLU HA 199 GLU CA 21.050 ? ? . . 0.4 DHACA 200 LEU HA 200 LEU CA 4.640 ? ? . . 0.4 DNH 32 ASP N 32 ASP H -15.020 ? ? . . 0.4 DNH 33 GLN N 33 GLN H -17.860 ? ? . . 0.4 DNH 34 ILE N 34 ILE H -16.480 ? ? . . 0.4 DNH 35 LEU N 35 LEU H -14.390 ? ? . . 0.4 DNH 36 ARG N 36 ARG H -15.380 ? ? . . 0.4 DNH 37 ALA N 37 ALA H -21.160 ? ? . . 0.4 DNH 39 VAL N 39 VAL H -10.460 ? ? . . 0.4 DNH 40 GLU N 40 GLU H -19.790 ? ? . . 0.4 DNH 43 ARG N 43 ARG H -11.860 ? ? . . 0.4 DNH 44 ALA N 44 ALA H -17.640 ? ? . . 0.4 DNH 45 PHE N 45 PHE H -16.370 ? ? . . 0.4 DNH 46 LEU N 46 LEU H -12.500 ? ? . . 0.4 DNH 47 GLY N 47 GLY H -15.920 ? ? . . 0.4 DNH 48 THR N 48 THR H -13.530 ? ? . . 0.4 DNH 49 ASP N 49 ASP H -3.930 ? ? . . 0.4 DNH 50 ARG N 50 ARG H 11.940 ? ? . . 0.4 DNH 51 VAL N 51 VAL H 16.360 ? ? . . 0.4 DNH 52 LYS N 52 LYS H 10.490 ? ? . . 0.4 DNH 53 VAL N 53 VAL H 15.150 ? ? . . 0.4 DNH 54 TYR N 54 TYR H 13.890 ? ? . . 0.4 DNH 55 ARG N 55 ARG H 14.520 ? ? . . 0.4 DNH 56 PHE N 56 PHE H 5.970 ? ? . . 0.4 DNH 57 ASP N 57 ASP H -11.240 ? ? . . 0.4 DNH 59 GLU N 59 GLU H 13.110 ? ? . . 0.4 DNH 60 GLY N 60 GLY H -3.180 ? ? . . 0.4 DNH 61 HIS N 61 HIS H -18.130 ? ? . . 0.4 DNH 62 GLY N 62 GLY H -8.720 ? ? . . 0.4 DNH 63 THR N 63 THR H -1.550 ? ? . . 0.4 DNH 64 VAL N 64 VAL H 6.320 ? ? . . 0.4 DNH 65 VAL N 65 VAL H 16.090 ? ? . . 0.4 DNH 66 ALA N 66 ALA H 2.690 ? ? . . 0.4 DNH 67 GLU N 67 GLU H 8.150 ? ? . . 0.4 DNH 68 ALA N 68 ALA H 13.790 ? ? . . 0.4 DNH 69 ARG N 69 ARG H 7.970 ? ? . . 0.4 DNH 70 GLY N 70 GLY H 10.000 ? ? . . 0.4 DNH 73 ARG N 73 ARG H 0.450 ? ? . . 0.4 DNH 74 LEU N 74 LEU H 0.860 ? ? . . 0.4 DNH 76 SER N 76 SER H 15.300 ? ? . . 0.4 DNH 77 LEU N 77 LEU H 4.280 ? ? . . 0.4 DNH 78 LEU N 78 LEU H -5.620 ? ? . . 0.4 DNH 79 GLY N 79 GLY H 12.240 ? ? . . 0.4 DNH 80 LEU N 80 LEU H -7.480 ? ? . . 0.4 DNH 81 THR N 81 THR H 8.160 ? ? . . 0.4 DNH 82 PHE N 82 PHE H -3.950 ? ? . . 0.4 DNH 85 GLY N 85 GLY H 2.150 ? ? . . 0.4 DNH 86 ASP N 86 ASP H -0.230 ? ? . . 0.4 DNH 87 ILE N 87 ILE H -12.810 ? ? . . 0.4 DNH 89 GLU N 89 GLU H -13.480 ? ? . . 0.4 DNH 91 ALA N 91 ALA H 5.360 ? ? . . 0.4 DNH 92 ARG N 92 ARG H 0.450 ? ? . . 0.4 DNH 93 ARG N 93 ARG H -1.670 ? ? . . 0.4 DNH 94 LEU N 94 LEU H -1.010 ? ? . . 0.4 DNH 95 PHE N 95 PHE H 5.320 ? ? . . 0.4 DNH 96 ARG N 96 ARG H 1.150 ? ? . . 0.4 DNH 97 LEU N 97 LEU H -6.250 ? ? . . 0.4 DNH 98 ALA N 98 ALA H 4.610 ? ? . . 0.4 DNH 99 GLN N 99 GLN H -5.610 ? ? . . 0.4 DNH 100 VAL N 100 VAL H -0.250 ? ? . . 0.4 DNH 101 ARG N 101 ARG H 11.740 ? ? . . 0.4 DNH 104 VAL N 104 VAL H 10.420 ? ? . . 0.4 DNH 106 VAL N 106 VAL H 9.170 ? ? . . 0.4 DNH 107 GLU N 107 GLU H 0.930 ? ? . . 0.4 DNH 108 ALA N 108 ALA H -1.600 ? ? . . 0.4 DNH 109 GLN N 109 GLN H 15.200 ? ? . . 0.4 DNH 110 SER N 110 SER H 13.680 ? ? . . 0.4 DNH 111 ARG N 111 ARG H 7.670 ? ? . . 0.4 DNH 112 SER N 112 SER H 16.610 ? ? . . 0.4 DNH 113 ILE N 113 ILE H 10.340 ? ? . . 0.4 DNH 114 SER N 114 SER H 4.270 ? ? . . 0.4 DNH 115 GLN N 115 GLN H -18.110 ? ? . . 0.4 DNH 124 ARG N 124 ARG H 0.490 ? ? . . 0.4 DNH 125 VAL N 125 VAL H 1.600 ? ? . . 0.4 DNH 132 GLN N 132 GLN H 15.440 ? ? . . 0.4 DNH 133 ARG N 133 ARG H 13.630 ? ? . . 0.4 DNH 135 VAL N 135 VAL H -11.490 ? ? . . 0.4 DNH 136 ASP N 136 ASP H -12.220 ? ? . . 0.4 DNH 138 CYC N 138 CYC H 13.510 ? ? . . 0.4 DNH 139 HIS N 139 HIS H 16.150 ? ? . . 0.4 DNH 140 VAL N 140 VAL H 13.370 ? ? . . 0.4 DNH 141 HIS N 141 HIS H 11.680 ? ? . . 0.4 DNH 142 TYR N 142 TYR H 17.300 ? ? . . 0.4 DNH 143 LEU N 143 LEU H 17.440 ? ? . . 0.4 DNH 144 LYS N 144 LYS H 15.550 ? ? . . 0.4 DNH 145 SER N 145 SER H 10.230 ? ? . . 0.4 DNH 146 MET N 146 MET H 16.740 ? ? . . 0.4 DNH 147 GLY N 147 GLY H 5.230 ? ? . . 0.4 DNH 148 VAL N 148 VAL H 0.220 ? ? . . 0.4 DNH 149 ALA N 149 ALA H 5.450 ? ? . . 0.4 DNH 150 SER N 150 SER H 15.260 ? ? . . 0.4 DNH 151 SER N 151 SER H 10.400 ? ? . . 0.4 DNH 152 LEU N 152 LEU H 17.680 ? ? . . 0.4 DNH 153 VAL N 153 VAL H 8.820 ? ? . . 0.4 DNH 154 VAL N 154 VAL H 16.720 ? ? . . 0.4 DNH 156 LEU N 156 LEU H 3.050 ? ? . . 0.4 DNH 157 MET N 157 MET H -0.080 ? ? . . 0.4 DNH 158 HIS N 158 HIS H 3.490 ? ? . . 0.4 DNH 161 GLU N 161 GLU H -0.080 ? ? . . 0.4 DNH 162 LEU N 162 LEU H 1.030 ? ? . . 0.4 DNH 163 TRP N 163 TRP H 0.610 ? ? . . 0.4 DNH 164 GLY N 164 GLY H 11.450 ? ? . . 0.4 DNH 165 LEU N 165 LEU H 15.980 ? ? . . 0.4 DNH 166 LEU N 166 LEU H 14.550 ? ? . . 0.4 DNH 167 VAL N 167 VAL H 14.130 ? ? . . 0.4 DNH 168 SER N 168 SER H 16.630 ? ? . . 0.4 DNH 169 HIS N 169 HIS H 8.440 ? ? . . 0.4 DNH 170 HIS N 170 HIS H 12.180 ? ? . . 0.4 DNH 171 ALA N 171 ALA H 9.910 ? ? . . 0.4 DNH 172 GLU N 172 GLU H -10.420 ? ? . . 0.4 DNH 176 TYR N 176 TYR H 10.280 ? ? . . 0.4 DNH 177 SER N 177 SER H 12.590 ? ? . . 0.4 DNH 179 GLU N 179 GLU H -18.020 ? ? . . 0.4 DNH 183 VAL N 183 VAL H -13.180 ? ? . . 0.4 DNH 184 VAL N 184 VAL H -12.430 ? ? . . 0.4 DNH 187 LEU N 187 LEU H -18.490 ? ? . . 0.4 DNH 188 ALA N 188 ALA H -13.610 ? ? . . 0.4 DNH 189 ASP N 189 ASP H -14.360 ? ? . . 0.4 DNH 190 GLN N 190 GLN H -19.240 ? ? . . 0.4 DNH 191 VAL N 191 VAL H -10.020 ? ? . . 0.4 DNH 192 SER N 192 SER H -12.530 ? ? . . 0.4 DNH 193 ILE N 193 ILE H -15.600 ? ? . . 0.4 DNH 194 ALA N 194 ALA H -21.560 ? ? . . 0.4 DNH 195 ILE N 195 ILE H -12.130 ? ? . . 0.4 DNH 196 ALA N 196 ALA H -10.740 ? ? . . 0.4 DNH 197 GLN N 197 GLN H -18.280 ? ? . . 0.4 DNH 198 ALA N 198 ALA H -17.320 ? ? . . 0.4 DNH 199 GLU N 199 GLU H -1.720 ? ? . . 0.4 DNH 200 LEU N 200 LEU H -7.540 ? ? . . 0.4 DNH 202 LEU N 202 LEU H -16.910 ? ? . . 0.4 stop_ _Details . _Sample_conditions_label $sample_conditions_2 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_