data_5303 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure and backbone dynamics of beryllofluoride-activated NTRC receiver domain ; _BMRB_accession_number 5303 _BMRB_flat_file_name bmr5303.str _Entry_type original _Submission_date 2002-02-25 _Accession_date 2002-02-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hastings C. A. . 2 Lee S.-Y. . . 3 Cho H. S. . 4 Yan D. . . 5 Kustu S. . . 6 Wemmer D. E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 644 "13C chemical shifts" 371 "15N chemical shifts" 117 "coupling constants" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-08-27 original author . stop_ _Original_release_date 2003-08-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; High-resolution Solution Structure of the Beryllofluoride-activated NtrC Receiver Domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22767615 _PubMed_ID 12885241 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hastings C. A. . 2 Lee S-Y. . . 3 Cho H. S. . 4 Yan D. . . 5 Kustu S. . . 6 Wemmer D. E. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9081 _Page_last 9090 _Year 2003 _Details . loop_ _Keyword 'two component signal transduction' 'receiver domain' 'BeF3, phosphorylation' 'Bacterial nitrogen regulatory protein' stop_ save_ ################################## # Molecular system description # ################################## save_system_NR(I) _Saveframe_category molecular_system _Mol_system_name 'nitrogen regulation protein NR(I)' _Abbreviation_common NR(I) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'nitrogen regulation protein NR(I)' $NR(I) stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NR(I) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'nitrogen regulation protein NR(I)' _Abbreviation_common NR(I) _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; MQRGIVWVVDDDSSIRWVLE RALAGAGLTCTTFENGNEVL AALASKTPDVLLSDIRMPGM DGLALLKQIKQRHPMLPVII MTAHSDLDAAVSAYQQGAFD YLPKPFDIDEAVALVERAIS HYQE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 ARG 4 GLY 5 ILE 6 VAL 7 TRP 8 VAL 9 VAL 10 ASP 11 ASP 12 ASP 13 SER 14 SER 15 ILE 16 ARG 17 TRP 18 VAL 19 LEU 20 GLU 21 ARG 22 ALA 23 LEU 24 ALA 25 GLY 26 ALA 27 GLY 28 LEU 29 THR 30 CYS 31 THR 32 THR 33 PHE 34 GLU 35 ASN 36 GLY 37 ASN 38 GLU 39 VAL 40 LEU 41 ALA 42 ALA 43 LEU 44 ALA 45 SER 46 LYS 47 THR 48 PRO 49 ASP 50 VAL 51 LEU 52 LEU 53 SER 54 ASP 55 ILE 56 ARG 57 MET 58 PRO 59 GLY 60 MET 61 ASP 62 GLY 63 LEU 64 ALA 65 LEU 66 LEU 67 LYS 68 GLN 69 ILE 70 LYS 71 GLN 72 ARG 73 HIS 74 PRO 75 MET 76 LEU 77 PRO 78 VAL 79 ILE 80 ILE 81 MET 82 THR 83 ALA 84 HIS 85 SER 86 ASP 87 LEU 88 ASP 89 ALA 90 ALA 91 VAL 92 SER 93 ALA 94 TYR 95 GLN 96 GLN 97 GLY 98 ALA 99 PHE 100 ASP 101 TYR 102 LEU 103 PRO 104 LYS 105 PRO 106 PHE 107 ASP 108 ILE 109 ASP 110 GLU 111 ALA 112 VAL 113 ALA 114 LEU 115 VAL 116 GLU 117 ARG 118 ALA 119 ILE 120 SER 121 HIS 122 TYR 123 GLN 124 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 4527 NtrCr 100.00 124 100.00 100.00 1.32e-84 BMRB 4528 P-NtrCr 100.00 124 100.00 100.00 1.32e-84 BMRB 4762 NtrCr 100.00 124 100.00 100.00 1.32e-84 BMRB 4763 NtrCr 100.00 124 98.39 99.19 1.22e-83 BMRB 4764 NtrCr 100.00 124 99.19 99.19 1.47e-83 PDB 1DC7 'Structure Of A Transiently Phosphorylated "switch" In Bacterial Signal Transduction' 99.19 124 100.00 100.00 9.92e-84 PDB 1DC8 'Structure Of A Transiently Phosphorylated "switch" In Bacterial Signal Transduction' 99.19 124 99.19 99.19 9.40e-83 PDB 1J56 "Minimized Average Structure Of Beryllofluoride-Activated Ntrc Receiver Domain: Model Structure Incorporating Active Site Contac" 100.00 124 100.00 100.00 1.32e-84 PDB 1KRW "Solution Structure And Backbone Dynamics Of Beryllofluoride- Activated Ntrc Receiver Domain" 99.19 124 100.00 100.00 9.81e-84 PDB 1KRX "Solution Structure Of Beryllofluoride-Activated Ntrc Receiver Domain: Model Structures Incorporating Active Site Contacts" 100.00 124 100.00 100.00 1.32e-84 PDB 1NTR "Solution Structure Of The N-Terminal Receiver Domain Of Ntrc" 100.00 124 100.00 100.00 1.32e-84 DBJ BAB38213 "response regulator for gln GlnG [Escherichia coli O157:H7 str. Sakai]" 100.00 469 98.39 98.39 8.86e-79 DBJ BAE77441 "fused DNA-binding response regulator in two-component regulatory system with GlnL, nitrogen regulator I (NRI) [Escherichia coli" 100.00 469 98.39 98.39 8.86e-79 DBJ BAG79675 "two-component regulator protein [Escherichia coli SE11]" 100.00 469 98.39 98.39 9.66e-79 DBJ BAI27885 "fused DNA-binding response regulator GlnG in two-component regulatory system with GlnL: response regulator/sigma 54 interaction" 100.00 469 98.39 98.39 8.86e-79 DBJ BAI33008 "fused DNA-binding response regulator GlnG in two-component regulatory system with GlnL: response regulator/sigma 54 interaction" 100.00 469 98.39 98.39 9.66e-79 EMBL CAA28808 "unnamed protein product [Escherichia coli K-12]" 100.00 468 98.39 98.39 8.02e-79 EMBL CAA59425 "nitrogen regulatory protein C [Salmonella enterica subsp. enterica serovar Typhimurium]" 100.00 469 100.00 100.00 1.88e-80 EMBL CAD03095 "Two-component system, response regulator [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 469 99.19 99.19 1.57e-79 EMBL CAP78325 "Nitrogen regulation protein NR(I) [Escherichia coli LF82]" 100.00 469 98.39 98.39 1.17e-78 EMBL CAQ34219 "NtrC transcriptional dual regulator, subunit of NtrC-Phosphorylated transcriptional dual regulator [Escherichia coli BL21(DE3)]" 100.00 469 98.39 98.39 9.66e-79 GB AAB03002 "CG Site No. 702 [Escherichia coli str. K-12 substr. MG1655]" 100.00 469 98.39 98.39 8.86e-79 GB AAC76865 "fused DNA-binding response regulator in two-component regulatory system with GlnL: response regulator/sigma54 interaction prote" 100.00 469 98.39 98.39 8.86e-79 GB AAG59057 "response regulator for gln (sensor glnL) (nitrogen regulator I, NRI) [Escherichia coli O157:H7 str. EDL933]" 100.00 469 98.39 98.39 6.78e-79 GB AAL22844 "EBP family response regulator in two-component regulatory system with GlnL [Salmonella enterica subsp. enterica serovar Typhimu" 100.00 469 100.00 100.00 1.74e-80 GB AAN45373 "sensor glnL response regulator (nitrogen regulator I, NRI) [Shigella flexneri 2a str. 301]" 100.00 469 98.39 98.39 9.56e-79 PIR AC0950 "Two-component system, response regulator STY3876 [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 469 99.19 99.19 1.57e-79 PIR E86074 "hypothetical protein glnG [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" 100.00 469 98.39 98.39 6.78e-79 REF NP_290493 "nitrogen regulation protein NR(I) [Escherichia coli O157:H7 str. EDL933]" 100.00 469 98.39 98.39 6.78e-79 REF NP_312817 "nitrogen regulation protein NR(I) [Escherichia coli O157:H7 str. Sakai]" 100.00 469 98.39 98.39 8.86e-79 REF NP_418304 "fused DNA-binding response regulator in two-component regulatory system with GlnL: response regulator/sigma54 interaction prote" 100.00 469 98.39 98.39 8.86e-79 REF NP_458044 "two-component system response regulator [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 469 99.19 99.19 1.57e-79 REF NP_462885 "nitrogen regulation protein NR(I) [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 469 100.00 100.00 1.74e-80 SP P0AFB8 "RecName: Full=Nitrogen regulation protein NR(I) [Escherichia coli K-12]" 100.00 469 98.39 98.39 8.86e-79 SP P0AFB9 "RecName: Full=Nitrogen regulation protein NR(I) [Escherichia coli O157:H7]" 100.00 469 98.39 98.39 8.86e-79 SP P41789 "RecName: Full=Nitrogen regulation protein NR(I) [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 469 100.00 100.00 1.74e-80 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NR(I) 'Salmonella typhimurium' 602 Bacteria . Salmonella typhimurium 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 $NR(I) 'recombinant technology' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $NR(I) . mM 1.1 1.5 [U-15N] 'sodium phosphate buffer' 50 mM . . . NaCl 50 mM . . . BeCl2 4.4 mM . . . MgCl2 7.2 mM . . . NaF 29 mM . . . H2O 95 % . . . D2O 5 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $NR(I) . mM 1.1 1.5 '[U-13C; U-15N]' 'sodium phosphate buffer' 50 mM . . . NaCl 50 mM . . . BeCl2 4.4 mM . . . MgCl2 7.2 mM . . . NaF 29 mM . . . H2O 95 % . . . D2O 5 % . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $NR(I) . mM 1.1 1.5 '[U-10% 13C]' 'sodium phosphate buffer' 50 mM . . . NaCl 50 mM . . . BeCl2 4.4 mM . . . MgCl2 7.2 mM . . . NaF 29 mM . . . H2O 95 % . . . D2O 5 % . . . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $NR(I) . mM 1.1 1.5 [U-15N] 'sodium phosphate buffer' 50 mM . . . NaCl 50 mM . . . BeCl2 4.4 mM . . . MgCl2 7.2 mM . . . NaF 29 mM . . . H2O 95 % . . . D2O 5 % . . . 'phage pf1' 30 mg/mL . . . stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details Guntert save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 'CNS 1.0' loop_ _Task 'structure solution' stop_ _Details Brunger save_ save_FELIX _Saveframe_category software _Name FELIX _Version . loop_ _Task processing stop_ _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRVIEW _Version . loop_ _Task 'data analysis' stop_ _Details Johnson save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_4D_13C/15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C/15N-separated NOESY' _Sample_label . save_ save_4D_13C-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_HNCA-J_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA-J _Sample_label . save_ save_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_13C,1H-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name 13C,1H-HSQC _Sample_label . save_ save_IPAP-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name IPAP-HSQC _Sample_label . save_ save_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C/15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA-J _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name 13C,1H-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name IPAP-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.75 . n/a temperature 303 . K 'ionic strength' 140 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 . H 1 . ppm . . . . . . . N 15 . ppm . . . . . . . C 13 . ppm . . . . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'nitrogen regulation protein NR(I)' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 2 GLN CA C 55.505 . 1 2 . 2 GLN HA H 4.439 . 1 3 . 2 GLN CB C 29.593 . 1 4 . 2 GLN HB3 H 2.017 . 2 5 . 2 GLN HB2 H 2.106 . 2 6 . 2 GLN CG C 33.751 . 1 7 . 2 GLN HG3 H 2.349 . 1 8 . 2 GLN HG2 H 2.349 . 1 9 . 3 ARG N N 121.714 . 1 10 . 3 ARG H H 8.543 . 1 11 . 3 ARG CA C 56.140 . 1 12 . 3 ARG HA H 4.494 . 1 13 . 3 ARG CB C 31.313 . 1 14 . 3 ARG HB3 H 1.857 . 1 15 . 3 ARG HB2 H 1.857 . 1 16 . 3 ARG CG C 27.185 . 1 17 . 3 ARG HG3 H 1.732 . 1 18 . 3 ARG HG2 H 1.732 . 1 19 . 3 ARG CD C 43.203 . 1 20 . 3 ARG HD3 H 3.185 . 1 21 . 3 ARG HD2 H 3.185 . 1 22 . 4 GLY N N 108.299 . 1 23 . 4 GLY H H 8.143 . 1 24 . 4 GLY CA C 45.330 . 1 25 . 4 GLY HA3 H 3.895 . 2 26 . 4 GLY HA2 H 4.010 . 2 27 . 5 ILE N N 122.780 . 1 28 . 5 ILE H H 9.667 . 1 29 . 5 ILE CA C 60.548 . 1 30 . 5 ILE HA H 4.745 . 1 31 . 5 ILE CB C 39.666 . 1 32 . 5 ILE HB H 1.641 . 1 33 . 5 ILE HG13 H 0.823 . 9 34 . 5 ILE HG12 H 1.060 . 9 35 . 5 ILE CD1 C 13.789 . 1 36 . 5 ILE HD1 H 0.680 . 1 37 . 5 ILE CG2 C 18.241 . 2 38 . 5 ILE HG2 H 0.948 . 4 39 . 6 VAL N N 127.629 . 1 40 . 6 VAL H H 9.223 . 1 41 . 6 VAL CA C 59.420 . 1 42 . 6 VAL HA H 4.937 . 1 43 . 6 VAL CB C 34.470 . 1 44 . 6 VAL HB H 1.875 . 1 45 . 6 VAL CG2 C 30.463 . 2 46 . 6 VAL HG2 H -0.290 . 4 47 . 6 VAL CG1 C 17.038 . 2 48 . 6 VAL HG1 H 0.842 . 4 49 . 7 TRP N N 127.579 . 1 50 . 7 TRP H H 8.599 . 1 51 . 7 TRP CA C 52.811 . 1 52 . 7 TRP HA H 6.490 . 1 53 . 7 TRP CB C 33.175 . 1 54 . 7 TRP HB3 H 3.153 . 2 55 . 7 TRP HB2 H 3.156 . 2 56 . 7 TRP CD1 C 123.658 . 2 57 . 7 TRP HD1 H 7.226 . 1 58 . 7 TRP NE1 N 127.595 . 1 59 . 7 TRP HE1 H 10.219 . 2 60 . 7 TRP HZ2 H 6.971 . 2 61 . 7 TRP HH2 H 7.183 . 1 62 . 7 TRP HZ3 H 6.982 . 2 63 . 7 TRP HE3 H 6.887 . 2 64 . 8 VAL N N 122.412 . 1 65 . 8 VAL H H 8.711 . 1 66 . 8 VAL CA C 60.592 . 1 67 . 8 VAL HA H 5.194 . 1 68 . 8 VAL CB C 35.740 . 1 69 . 8 VAL HB H 1.829 . 1 70 . 8 VAL CG2 C 21.687 . 1 71 . 8 VAL HG2 H 0.889 . 4 72 . 8 VAL CG1 C 21.687 . 1 73 . 8 VAL HG1 H 0.891 . 4 74 . 9 VAL N N 126.803 . 1 75 . 9 VAL H H 9.185 . 1 76 . 9 VAL CA C 58.602 . 1 77 . 9 VAL HA H 5.238 . 1 78 . 9 VAL CB C 34.131 . 1 79 . 9 VAL HB H 1.848 . 1 80 . 9 VAL CG2 C 23.295 . 1 81 . 9 VAL HG2 H 0.509 . 4 82 . 9 VAL CG1 C 23.295 . 1 83 . 9 VAL HG1 H 0.509 . 4 84 . 10 ASP N N 125.160 . 1 85 . 10 ASP H H 7.940 . 1 86 . 10 ASP CA C 54.641 . 1 87 . 10 ASP HA H 4.602 . 1 88 . 10 ASP CB C 44.137 . 1 89 . 10 ASP HB3 H 2.557 . 2 90 . 10 ASP HB2 H 2.403 . 2 91 . 11 ASP N N 124.136 . 1 92 . 11 ASP H H 9.243 . 1 93 . 11 ASP CA C 55.595 . 1 94 . 11 ASP HA H 4.655 . 1 95 . 11 ASP CB C 41.888 . 1 96 . 11 ASP HB3 H 2.998 . 2 97 . 11 ASP HB2 H 2.819 . 2 98 . 12 ASP N N 125.272 . 1 99 . 12 ASP H H 10.359 . 1 100 . 12 ASP CA C 53.201 . 1 101 . 12 ASP HA H 4.791 . 1 102 . 12 ASP CB C 41.284 . 1 103 . 12 ASP HB3 H 3.058 . 2 104 . 12 ASP HB2 H 2.594 . 2 105 . 13 SER N N 123.943 . 1 106 . 13 SER H H 9.029 . 1 107 . 13 SER CA C 53.239 . 1 108 . 13 SER HA H 4.782 . 1 109 . 13 SER CB C 61.821 . 1 110 . 13 SER HB3 H 3.880 . 2 111 . 13 SER HB2 H 3.767 . 2 112 . 14 SER N N 118.899 . 1 113 . 14 SER H H 8.565 . 1 114 . 14 SER CA C 61.756 . 1 115 . 14 SER HA H 4.294 . 1 116 . 14 SER CB C 62.705 . 1 117 . 14 SER HB3 H 4.004 . 1 118 . 14 SER HB2 H 4.004 . 1 119 . 15 ILE N N 122.985 . 1 120 . 15 ILE H H 7.079 . 1 121 . 15 ILE CA C 61.069 . 1 122 . 15 ILE HA H 3.988 . 1 123 . 15 ILE CB C 35.909 . 1 124 . 15 ILE HB H 2.136 . 1 125 . 15 ILE CG1 C 26.958 . 2 126 . 15 ILE HG13 H 1.560 . 9 127 . 15 ILE HG12 H 1.319 . 9 128 . 15 ILE CD1 C 9.235 . 1 129 . 15 ILE HD1 H 0.674 . 1 130 . 15 ILE CG2 C 17.686 . 2 131 . 15 ILE HG2 H 0.988 . 4 132 . 16 ARG N N 116.681 . 1 133 . 16 ARG H H 7.441 . 1 134 . 16 ARG CA C 61.918 . 1 135 . 16 ARG HA H 4.923 . 1 136 . 16 ARG CB C 30.426 . 1 137 . 16 ARG HB3 H 2.249 . 2 138 . 16 ARG HB2 H 2.111 . 2 139 . 16 ARG HG3 H 1.872 . 1 140 . 16 ARG HG2 H 1.872 . 1 141 . 16 ARG HD3 H 3.761 . 2 142 . 16 ARG HD2 H 3.778 . 2 143 . 17 TRP N N 117.047 . 1 144 . 17 TRP H H 8.084 . 1 145 . 17 TRP CA C 60.472 . 1 146 . 17 TRP HA H 4.488 . 1 147 . 17 TRP CB C 29.277 . 1 148 . 17 TRP HB3 H 3.438 . 2 149 . 17 TRP HB2 H 3.328 . 2 150 . 17 TRP HD1 H 7.295 . 1 151 . 17 TRP NE1 N 129.122 . 1 152 . 17 TRP HE1 H 10.132 . 2 153 . 17 TRP CZ2 C 114.590 . 2 154 . 17 TRP HZ2 H 7.423 . 2 155 . 17 TRP CH2 C 124.573 . 1 156 . 17 TRP HH2 H 7.130 . 1 157 . 17 TRP CZ3 C 122.057 . 2 158 . 17 TRP HZ3 H 7.075 . 2 159 . 17 TRP HE3 H 7.565 . 2 160 . 18 VAL N N 117.048 . 1 161 . 18 VAL H H 8.219 . 1 162 . 18 VAL CA C 65.739 . 1 163 . 18 VAL HA H 3.683 . 1 164 . 18 VAL CB C 31.717 . 1 165 . 18 VAL HB H 2.279 . 1 166 . 18 VAL CG2 C 22.325 . 2 167 . 18 VAL HG2 H 1.187 . 4 168 . 18 VAL CG1 C 21.128 . 2 169 . 18 VAL HG1 H 1.197 . 4 170 . 19 LEU N N 120.071 . 1 171 . 19 LEU H H 8.196 . 1 172 . 19 LEU CA C 57.613 . 1 173 . 19 LEU HA H 4.114 . 1 174 . 19 LEU CB C 41.563 . 1 175 . 19 LEU HB3 H 1.205 . 2 176 . 19 LEU HB2 H 2.037 . 2 177 . 19 LEU CG C 27.495 . 1 178 . 19 LEU HG H 1.844 . 1 179 . 19 LEU CD1 C 23.800 . 2 180 . 19 LEU HD1 H 0.866 . 4 181 . 19 LEU CD2 C 22.087 . 2 182 . 19 LEU HD2 H 0.628 . 4 183 . 20 GLU N N 120.284 . 1 184 . 20 GLU H H 8.486 . 1 185 . 20 GLU CA C 60.517 . 1 186 . 20 GLU HA H 4.068 . 1 187 . 20 GLU CB C 29.004 . 1 188 . 20 GLU HB3 H 2.086 . 1 189 . 20 GLU HB2 H 2.086 . 1 190 . 20 GLU CG C 36.031 . 1 191 . 20 GLU HG3 H 2.176 . 1 192 . 20 GLU HG2 H 2.176 . 1 193 . 21 ARG N N 116.134 . 1 194 . 21 ARG H H 7.647 . 1 195 . 21 ARG CA C 58.472 . 1 196 . 21 ARG HA H 3.948 . 1 197 . 21 ARG CB C 30.007 . 1 198 . 21 ARG HB3 H 1.528 . 2 199 . 21 ARG HB2 H 1.691 . 2 200 . 21 ARG CG C 26.249 . 1 201 . 21 ARG HG3 H 1.311 . 1 202 . 21 ARG HG2 H 1.311 . 1 203 . 21 ARG CD C 42.973 . 1 204 . 21 ARG HD3 H 2.719 . 1 205 . 21 ARG HD2 H 2.719 . 1 206 . 22 ALA N N 122.407 . 1 207 . 22 ALA H H 8.117 . 1 208 . 22 ALA CA C 54.600 . 1 209 . 22 ALA HA H 4.145 . 1 210 . 22 ALA CB C 18.033 . 1 211 . 22 ALA HB H 1.435 . 1 212 . 23 LEU N N 118.379 . 1 213 . 23 LEU H H 8.925 . 1 214 . 23 LEU CA C 57.816 . 1 215 . 23 LEU HA H 4.052 . 1 216 . 23 LEU CB C 39.652 . 1 217 . 23 LEU HB3 H 1.165 . 2 218 . 23 LEU HB2 H 1.939 . 2 219 . 23 LEU CG C 27.120 . 1 220 . 23 LEU HG H 1.924 . 1 221 . 23 LEU CD1 C 26.712 . 1 222 . 23 LEU HD1 H 0.811 . 4 223 . 23 LEU CD2 C 26.712 . 1 224 . 23 LEU HD2 H 0.811 . 4 225 . 24 ALA N N 122.291 . 1 226 . 24 ALA H H 8.296 . 1 227 . 24 ALA CA C 54.735 . 1 228 . 24 ALA HA H 4.730 . 1 229 . 24 ALA CB C 17.533 . 1 230 . 24 ALA HB H 1.560 . 1 231 . 25 GLY N N 107.100 . 1 232 . 25 GLY H H 7.971 . 1 233 . 25 GLY CA C 46.473 . 1 234 . 25 GLY HA3 H 3.951 . 1 235 . 25 GLY HA2 H 3.951 . 1 236 . 26 ALA N N 121.961 . 1 237 . 26 ALA H H 7.390 . 1 238 . 26 ALA CA C 51.344 . 1 239 . 26 ALA HA H 4.551 . 1 240 . 26 ALA CB C 18.633 . 1 241 . 26 ALA HB H 1.504 . 1 242 . 27 GLY N N 106.369 . 1 243 . 27 GLY H H 7.949 . 1 244 . 27 GLY CA C 45.336 . 1 245 . 27 GLY HA3 H 3.796 . 2 246 . 27 GLY HA2 H 4.316 . 2 247 . 28 LEU N N 120.238 . 1 248 . 28 LEU H H 7.752 . 1 249 . 28 LEU CA C 53.634 . 1 250 . 28 LEU HA H 4.627 . 1 251 . 28 LEU CB C 42.502 . 1 252 . 28 LEU HB3 H 1.216 . 2 253 . 28 LEU HB2 H 1.496 . 2 254 . 28 LEU CG C 27.239 . 1 255 . 28 LEU HG H 1.550 . 1 256 . 28 LEU CD1 C 25.836 . 2 257 . 28 LEU HD1 H 0.787 . 4 258 . 28 LEU CD2 C 26.238 . 2 259 . 28 LEU HD2 H 0.692 . 4 260 . 29 THR N N 118.313 . 1 261 . 29 THR H H 8.641 . 1 262 . 29 THR CA C 62.501 . 1 263 . 29 THR HA H 4.390 . 1 264 . 29 THR CB C 69.408 . 1 265 . 29 THR HB H 4.189 . 1 266 . 29 THR CG2 C 21.670 . 1 267 . 29 THR HG2 H 1.297 . 1 268 . 30 CYS N N 128.746 . 1 269 . 30 CYS H H 9.118 . 1 270 . 30 CYS CA C 56.486 . 1 271 . 30 CYS HA H 6.043 . 1 272 . 30 CYS CB C 29.520 . 1 273 . 30 CYS HB3 H 2.471 . 2 274 . 30 CYS HB2 H 2.865 . 2 275 . 31 THR N N 126.642 . 1 276 . 31 THR H H 8.573 . 1 277 . 31 THR CA C 61.930 . 1 278 . 31 THR HA H 4.490 . 1 279 . 31 THR CB C 70.474 . 1 280 . 31 THR HB H 3.448 . 1 281 . 31 THR CG2 C 22.455 . 1 282 . 31 THR HG2 H 0.484 . 1 283 . 32 THR N N 116.110 . 1 284 . 32 THR H H 8.374 . 1 285 . 32 THR CA C 59.107 . 1 286 . 32 THR HA H 5.498 . 1 287 . 32 THR CB C 71.111 . 1 288 . 32 THR HB H 4.745 . 1 289 . 32 THR CG2 C 21.808 . 1 290 . 32 THR HG2 H 1.175 . 1 291 . 33 PHE N N 117.815 . 1 292 . 33 PHE H H 8.910 . 1 293 . 33 PHE CA C 56.461 . 1 294 . 33 PHE HA H 4.748 . 1 295 . 33 PHE CB C 43.627 . 1 296 . 33 PHE HB3 H 2.443 . 1 297 . 33 PHE HB2 H 2.443 . 1 298 . 33 PHE CD1 C 131.847 . 1 299 . 33 PHE HD1 H 6.880 . 1 300 . 33 PHE CE1 C 130.900 . 1 301 . 33 PHE HE1 H 6.335 . 1 302 . 33 PHE CZ C 129.266 . 1 303 . 33 PHE HZ H 5.318 . 1 304 . 33 PHE CE2 C 130.900 . 1 305 . 33 PHE HE2 H 6.335 . 1 306 . 33 PHE CD2 C 131.847 . 1 307 . 33 PHE HD2 H 6.880 . 1 308 . 34 GLU N N 118.364 . 1 309 . 34 GLU H H 9.164 . 1 310 . 34 GLU CA C 56.742 . 1 311 . 34 GLU HA H 4.495 . 1 312 . 34 GLU CB C 31.541 . 1 313 . 34 GLU HB3 H 2.081 . 1 314 . 34 GLU HB2 H 2.081 . 1 315 . 34 GLU CG C 36.533 . 1 316 . 34 GLU HG3 H 2.207 . 2 317 . 34 GLU HG2 H 2.330 . 2 318 . 35 ASN N N 108.620 . 1 319 . 35 ASN H H 7.349 . 1 320 . 35 ASN CA C 52.054 . 1 321 . 35 ASN HA H 5.007 . 1 322 . 35 ASN CB C 41.276 . 1 323 . 35 ASN HB3 H 3.053 . 2 324 . 35 ASN HB2 H 3.180 . 2 325 . 36 GLY N N 105.481 . 1 326 . 36 GLY H H 9.463 . 1 327 . 36 GLY CA C 47.493 . 1 328 . 36 GLY HA3 H 3.783 . 1 329 . 36 GLY HA2 H 3.783 . 1 330 . 37 ASN N N 120.605 . 1 331 . 37 ASN H H 8.518 . 1 332 . 37 ASN CA C 56.742 . 1 333 . 37 ASN HA H 4.398 . 1 334 . 37 ASN CB C 37.577 . 1 335 . 37 ASN HB3 H 2.762 . 2 336 . 37 ASN HB2 H 2.899 . 2 337 . 37 ASN ND2 N 112.031 . 1 338 . 37 ASN HD21 H 7.703 . 2 339 . 37 ASN HD22 H 6.858 . 2 340 . 38 GLU N N 119.458 . 1 341 . 38 GLU H H 8.142 . 1 342 . 38 GLU CA C 58.681 . 1 343 . 38 GLU HA H 4.103 . 1 344 . 38 GLU CB C 30.627 . 1 345 . 38 GLU HB3 H 2.308 . 1 346 . 38 GLU HB2 H 2.308 . 1 347 . 38 GLU CG C 34.265 . 1 348 . 38 GLU HG3 H 2.404 . 2 349 . 38 GLU HG2 H 2.485 . 2 350 . 39 VAL N N 119.255 . 1 351 . 39 VAL H H 6.919 . 1 352 . 39 VAL CA C 65.869 . 1 353 . 39 VAL HA H 3.576 . 1 354 . 39 VAL CB C 31.125 . 1 355 . 39 VAL HB H 2.068 . 1 356 . 39 VAL CG2 C 13.582 . 2 357 . 39 VAL HG2 H 0.704 . 4 358 . 39 VAL CG1 C 17.050 . 2 359 . 39 VAL HG1 H 0.890 . 4 360 . 40 LEU N N 118.494 . 1 361 . 40 LEU H H 7.818 . 1 362 . 40 LEU CA C 58.235 . 1 363 . 40 LEU HA H 3.966 . 1 364 . 40 LEU CB C 41.172 . 1 365 . 40 LEU HB3 H 1.709 . 2 366 . 40 LEU HB2 H 1.806 . 2 367 . 40 LEU CD1 C 24.514 . 2 368 . 40 LEU HD1 H 0.682 . 4 369 . 40 LEU CD2 C 25.249 . 2 370 . 40 LEU HD2 H 0.774 . 4 371 . 41 ALA N N 120.362 . 1 372 . 41 ALA H H 7.729 . 1 373 . 41 ALA CA C 54.848 . 1 374 . 41 ALA HA H 4.189 . 1 375 . 41 ALA CB C 17.804 . 1 376 . 41 ALA HB H 1.505 . 1 377 . 42 ALA N N 122.829 . 1 378 . 42 ALA H H 7.635 . 1 379 . 42 ALA CA C 54.910 . 1 380 . 42 ALA HA H 4.260 . 1 381 . 42 ALA CB C 19.348 . 1 382 . 42 ALA HB H 1.357 . 1 383 . 43 LEU N N 119.523 . 1 384 . 43 LEU H H 8.363 . 1 385 . 43 LEU CA C 55.419 . 1 386 . 43 LEU HA H 5.308 . 1 387 . 43 LEU CB C 42.580 . 1 388 . 43 LEU HB3 H 1.776 . 2 389 . 43 LEU HB2 H 2.003 . 2 390 . 43 LEU CG C 26.766 . 1 391 . 43 LEU HG H 2.185 . 1 392 . 43 LEU CD1 C 26.271 . 2 393 . 43 LEU HD1 H 0.837 . 4 394 . 43 LEU CD2 C 24.677 . 2 395 . 43 LEU HD2 H 0.837 . 4 396 . 44 ALA N N 119.114 . 1 397 . 44 ALA H H 7.375 . 1 398 . 44 ALA CA C 54.325 . 1 399 . 44 ALA HA H 4.273 . 1 400 . 44 ALA CB C 18.527 . 1 401 . 44 ALA HB H 1.592 . 1 402 . 45 SER N N 108.623 . 1 403 . 45 SER H H 7.832 . 1 404 . 45 SER CA C 58.648 . 1 405 . 45 SER HA H 4.803 . 1 406 . 45 SER CB C 65.457 . 1 407 . 45 SER HB3 H 3.930 . 2 408 . 45 SER HB2 H 4.029 . 2 409 . 46 LYS N N 123.141 . 1 410 . 46 LYS H H 8.171 . 1 411 . 46 LYS CA C 55.498 . 1 412 . 46 LYS HA H 4.652 . 1 413 . 46 LYS CB C 36.251 . 1 414 . 46 LYS HB3 H 1.967 . 2 415 . 46 LYS HB2 H 2.070 . 2 416 . 46 LYS CG C 24.482 . 1 417 . 46 LYS HG3 H 1.552 . 2 418 . 46 LYS HG2 H 1.556 . 2 419 . 46 LYS CD C 29.186 . 1 420 . 46 LYS HD3 H 1.881 . 1 421 . 46 LYS HD2 H 1.881 . 1 422 . 46 LYS CE C 42.076 . 1 423 . 46 LYS HE3 H 3.072 . 1 424 . 46 LYS HE2 H 3.072 . 1 425 . 47 THR N N 111.721 . 1 426 . 47 THR H H 7.790 . 1 427 . 47 THR CA C 57.905 . 1 428 . 47 THR HA H 4.343 . 1 429 . 47 THR CB C 70.547 . 1 430 . 47 THR HB H 3.668 . 1 431 . 47 THR CG2 C 21.230 . 1 432 . 47 THR HG2 H 0.804 . 1 433 . 48 PRO CA C 59.174 . 1 434 . 48 PRO HA H 4.105 . 1 435 . 48 PRO CB C 30.397 . 1 436 . 48 PRO HB3 H 2.120 . 1 437 . 48 PRO HB2 H 2.120 . 1 438 . 48 PRO CG C 28.221 . 1 439 . 48 PRO HG3 H 1.957 . 2 440 . 48 PRO HG2 H 1.741 . 2 441 . 48 PRO CD C 43.882 . 1 442 . 48 PRO HD3 H 3.297 . 1 443 . 48 PRO HD2 H 3.297 . 1 444 . 49 ASP N N 115.146 . 1 445 . 49 ASP H H 8.614 . 1 446 . 49 ASP CA C 56.551 . 1 447 . 49 ASP HA H 4.503 . 1 448 . 49 ASP CB C 42.537 . 1 449 . 49 ASP HB3 H 2.614 . 1 450 . 49 ASP HB2 H 2.614 . 1 451 . 50 VAL N N 111.857 . 1 452 . 50 VAL H H 7.254 . 1 453 . 50 VAL CA C 60.519 . 1 454 . 50 VAL HA H 4.348 . 1 455 . 50 VAL CB C 34.482 . 1 456 . 50 VAL HB H 1.954 . 1 457 . 50 VAL CG2 C 21.587 . 1 458 . 50 VAL HG2 H 0.805 . 4 459 . 50 VAL CG1 C 21.587 . 1 460 . 50 VAL HG1 H 0.805 . 4 461 . 51 LEU N N 127.851 . 1 462 . 51 LEU H H 8.120 . 1 463 . 51 LEU CA C 53.077 . 1 464 . 51 LEU HA H 5.414 . 1 465 . 51 LEU CB C 46.484 . 1 466 . 51 LEU HB3 H 1.127 . 2 467 . 51 LEU HB2 H 1.730 . 2 468 . 51 LEU CG C 27.492 . 1 469 . 51 LEU HG H 1.490 . 1 470 . 51 LEU CD1 C 25.723 . 2 471 . 51 LEU HD1 H 1.015 . 4 472 . 51 LEU CD2 C 26.475 . 2 473 . 51 LEU HD2 H 0.814 . 4 474 . 52 LEU N N 129.087 . 1 475 . 52 LEU H H 9.344 . 1 476 . 52 LEU CA C 54.380 . 1 477 . 52 LEU HA H 5.533 . 1 478 . 52 LEU CB C 44.366 . 1 479 . 52 LEU HB3 H 1.388 . 2 480 . 52 LEU HB2 H 1.820 . 2 481 . 52 LEU CG C 29.211 . 1 482 . 52 LEU HG H 1.507 . 1 483 . 52 LEU CD1 C 25.733 . 2 484 . 52 LEU HD1 H 0.755 . 4 485 . 52 LEU CD2 C 26.343 . 2 486 . 52 LEU HD2 H 0.663 . 4 487 . 53 SER N N 116.872 . 1 488 . 53 SER H H 9.316 . 1 489 . 53 SER CA C 59.480 . 1 490 . 53 SER HA H 5.442 . 1 491 . 53 SER CB C 70.111 . 1 492 . 53 SER HB3 H 3.619 . 2 493 . 53 SER HB2 H 3.616 . 2 494 . 54 ASP N N 128.024 . 1 495 . 54 ASP H H 8.284 . 1 496 . 54 ASP CA C 53.592 . 1 497 . 54 ASP HA H 5.680 . 1 498 . 54 ASP CB C 44.436 . 1 499 . 54 ASP HB3 H 2.968 . 2 500 . 54 ASP HB2 H 3.751 . 2 501 . 55 ILE N N 117.068 . 1 502 . 55 ILE H H 7.873 . 1 503 . 55 ILE CA C 65.357 . 1 504 . 55 ILE HA H 4.156 . 1 505 . 55 ILE CB C 38.390 . 1 506 . 55 ILE HB H 2.007 . 1 507 . 55 ILE HG13 H 1.014 . 9 508 . 55 ILE HG12 H 1.916 . 9 509 . 55 ILE HD1 H 0.810 . 1 510 . 55 ILE CG2 C 18.734 . 2 511 . 55 ILE HG2 H 0.898 . 4 512 . 56 ARG N N 117.285 . 1 513 . 56 ARG H H 9.048 . 1 514 . 56 ARG CA C 57.104 . 1 515 . 56 ARG HA H 4.457 . 1 516 . 56 ARG CB C 27.423 . 1 517 . 56 ARG HB3 H 1.841 . 2 518 . 56 ARG HB2 H 2.346 . 2 519 . 57 MET N N 129.731 . 1 520 . 57 MET H H 7.583 . 1 521 . 57 MET CA C 53.782 . 1 522 . 57 MET HA H 4.756 . 1 523 . 57 MET CB C 37.044 . 1 524 . 57 MET HB3 H 2.142 . 1 525 . 57 MET HB2 H 2.142 . 1 526 . 58 PRO CA C 63.549 . 1 527 . 58 PRO HA H 4.427 . 1 528 . 58 PRO CB C 31.839 . 1 529 . 58 PRO HB3 H 2.322 . 1 530 . 58 PRO HB2 H 2.322 . 1 531 . 58 PRO CG C 29.593 . 1 532 . 58 PRO HG3 H 1.983 . 2 533 . 58 PRO HG2 H 2.062 . 2 534 . 58 PRO CD C 50.621 . 1 535 . 58 PRO HD3 H 3.840 . 1 536 . 58 PRO HD2 H 3.840 . 1 537 . 59 GLY N N 112.585 . 1 538 . 59 GLY H H 8.729 . 1 539 . 59 GLY CA C 46.453 . 1 540 . 59 GLY HA3 H 3.538 . 2 541 . 59 GLY HA2 H 4.261 . 2 542 . 60 MET N N 124.576 . 1 543 . 60 MET H H 7.871 . 1 544 . 60 MET CA C 56.284 . 1 545 . 60 MET HA H 4.390 . 1 546 . 60 MET CB C 35.375 . 1 547 . 60 MET HB3 H 1.792 . 2 548 . 60 MET HB2 H 2.196 . 2 549 . 60 MET CG C 31.044 . 1 550 . 60 MET HG3 H 2.460 . 2 551 . 60 MET HG2 H 2.571 . 2 552 . 61 ASP N N 125.282 . 1 553 . 61 ASP H H 8.472 . 1 554 . 61 ASP CA C 53.453 . 1 555 . 61 ASP HA H 4.914 . 1 556 . 61 ASP CB C 42.679 . 1 557 . 61 ASP HB3 H 2.831 . 2 558 . 61 ASP HB2 H 3.389 . 2 559 . 62 GLY N N 105.314 . 1 560 . 62 GLY H H 10.223 . 1 561 . 62 GLY CA C 46.652 . 1 562 . 62 GLY HA3 H 3.773 . 2 563 . 62 GLY HA2 H 4.126 . 2 564 . 63 LEU N N 120.569 . 1 565 . 63 LEU H H 8.172 . 1 566 . 63 LEU CA C 57.220 . 1 567 . 63 LEU HA H 4.176 . 1 568 . 63 LEU CB C 40.014 . 1 569 . 63 LEU HB3 H 1.694 . 1 570 . 63 LEU HB2 H 1.694 . 1 571 . 63 LEU CG C 26.749 . 1 572 . 63 LEU HG H 1.634 . 1 573 . 63 LEU CD1 C 24.311 . 2 574 . 63 LEU HD1 H 0.796 . 4 575 . 63 LEU CD2 C 24.108 . 2 576 . 63 LEU HD2 H 1.015 . 4 577 . 64 ALA N N 126.398 . 1 578 . 64 ALA H H 8.361 . 1 579 . 64 ALA CA C 55.159 . 1 580 . 64 ALA HA H 4.152 . 1 581 . 64 ALA CB C 18.217 . 1 582 . 64 ALA HB H 1.545 . 1 583 . 66 LEU H H 8.427 . 1 584 . 66 LEU CA C 58.035 . 1 585 . 66 LEU CB C 42.042 . 1 586 . 66 LEU HB3 H 1.670 . 2 587 . 66 LEU HB2 H 1.730 . 2 588 . 67 LYS N N 120.986 . 1 589 . 67 LYS H H 8.271 . 1 590 . 67 LYS CA C 58.927 . 1 591 . 67 LYS HA H 3.889 . 1 592 . 67 LYS CB C 32.337 . 1 593 . 67 LYS HB3 H 1.979 . 1 594 . 67 LYS HB2 H 1.979 . 1 595 . 68 GLN N N 117.039 . 1 596 . 68 GLN H H 7.756 . 1 597 . 68 GLN CA C 58.649 . 1 598 . 68 GLN HA H 4.089 . 1 599 . 68 GLN CB C 29.298 . 1 600 . 68 GLN HB3 H 2.213 . 1 601 . 68 GLN HB2 H 2.213 . 1 602 . 68 GLN CG C 33.851 . 1 603 . 68 GLN HG3 H 2.469 . 1 604 . 68 GLN HG2 H 2.469 . 1 605 . 69 ILE N N 120.803 . 1 606 . 69 ILE H H 8.996 . 1 607 . 69 ILE CA C 65.222 . 1 608 . 69 ILE HA H 3.606 . 1 609 . 69 ILE CB C 37.109 . 1 610 . 69 ILE HB H 2.023 . 1 611 . 69 ILE CG1 C 29.489 . 2 612 . 69 ILE HG13 H 1.129 . 9 613 . 69 ILE HG12 H 1.695 . 9 614 . 69 ILE CD1 C 14.202 . 1 615 . 69 ILE HD1 H 0.706 . 1 616 . 69 ILE CG2 C 18.165 . 2 617 . 69 ILE HG2 H 0.924 . 4 618 . 70 LYS N N 118.117 . 1 619 . 70 LYS H H 8.658 . 1 620 . 70 LYS CA C 57.845 . 1 621 . 70 LYS HA H 3.980 . 1 622 . 70 LYS CB C 31.297 . 1 623 . 70 LYS HB3 H 1.874 . 2 624 . 70 LYS HB2 H 2.107 . 2 625 . 70 LYS CG C 24.872 . 1 626 . 70 LYS HG3 H 1.706 . 1 627 . 70 LYS HG2 H 1.706 . 1 628 . 71 GLN N N 115.082 . 1 629 . 71 GLN H H 7.337 . 1 630 . 71 GLN CA C 58.032 . 1 631 . 71 GLN HA H 4.100 . 1 632 . 71 GLN CB C 28.780 . 1 633 . 71 GLN HB3 H 2.169 . 1 634 . 71 GLN HB2 H 2.169 . 1 635 . 71 GLN CG C 34.051 . 1 636 . 71 GLN HG3 H 2.425 . 2 637 . 71 GLN HG2 H 2.573 . 2 638 . 71 GLN NE2 N 111.341 . 1 639 . 71 GLN HE21 H 7.435 . 2 640 . 71 GLN HE22 H 6.862 . 2 641 . 72 ARG N N 116.430 . 1 642 . 72 ARG H H 7.335 . 1 643 . 72 ARG CA C 57.515 . 1 644 . 72 ARG HA H 4.166 . 1 645 . 72 ARG CB C 31.893 . 1 646 . 72 ARG HB3 H 1.583 . 1 647 . 72 ARG HB2 H 1.583 . 1 648 . 72 ARG CG C 27.358 . 1 649 . 72 ARG HG3 H 1.565 . 1 650 . 72 ARG HG2 H 1.565 . 1 651 . 72 ARG CD C 43.406 . 1 652 . 72 ARG HD3 H 3.040 . 1 653 . 72 ARG HD2 H 3.040 . 1 654 . 73 HIS N N 117.120 . 1 655 . 73 HIS H H 8.899 . 1 656 . 73 HIS CA C 53.157 . 1 657 . 73 HIS HA H 5.042 . 1 658 . 73 HIS CB C 30.512 . 1 659 . 73 HIS HB3 H 2.975 . 1 660 . 73 HIS HB2 H 2.975 . 1 661 . 73 HIS HD2 H 6.637 . 2 662 . 73 HIS HE1 H 7.791 . 2 663 . 74 PRO CA C 65.162 . 1 664 . 74 PRO HA H 4.537 . 1 665 . 74 PRO CB C 32.113 . 1 666 . 74 PRO HB3 H 1.952 . 2 667 . 74 PRO HB2 H 2.473 . 2 668 . 74 PRO CG C 27.155 . 1 669 . 74 PRO HG3 H 1.939 . 2 670 . 74 PRO HG2 H 2.059 . 2 671 . 74 PRO CD C 49.963 . 1 672 . 74 PRO HD3 H 3.287 . 2 673 . 74 PRO HD2 H 3.688 . 2 674 . 75 MET N N 114.912 . 1 675 . 75 MET H H 8.724 . 1 676 . 75 MET CA C 54.143 . 1 677 . 75 MET HA H 4.634 . 1 678 . 75 MET CB C 31.415 . 1 679 . 75 MET HB3 H 2.006 . 2 680 . 75 MET HB2 H 2.284 . 2 681 . 75 MET CG C 32.588 . 1 682 . 75 MET HG3 H 2.506 . 2 683 . 75 MET HG2 H 2.726 . 2 684 . 76 LEU N N 125.888 . 1 685 . 76 LEU H H 7.421 . 1 686 . 76 LEU CA C 53.031 . 1 687 . 76 LEU HA H 4.334 . 1 688 . 76 LEU CB C 43.597 . 1 689 . 76 LEU HB3 H 1.331 . 2 690 . 76 LEU HB2 H 1.850 . 2 691 . 76 LEU CG C 26.457 . 1 692 . 76 LEU HG H 1.270 . 1 693 . 76 LEU CD1 C 25.649 . 2 694 . 76 LEU HD1 H 0.450 . 4 695 . 76 LEU CD2 C 24.418 . 2 696 . 76 LEU HD2 H 0.450 . 4 697 . 77 PRO CA C 63.111 . 1 698 . 77 PRO HA H 4.383 . 1 699 . 77 PRO CB C 31.717 . 1 700 . 77 PRO HB3 H 1.898 . 2 701 . 77 PRO HB2 H 2.301 . 2 702 . 77 PRO CG C 27.358 . 1 703 . 77 PRO HG3 H 2.007 . 1 704 . 77 PRO HG2 H 2.007 . 1 705 . 77 PRO CD C 50.516 . 1 706 . 77 PRO HD3 H 3.627 . 2 707 . 77 PRO HD2 H 3.805 . 2 708 . 78 VAL N N 123.121 . 1 709 . 78 VAL H H 8.447 . 1 710 . 78 VAL CA C 60.212 . 1 711 . 78 VAL HA H 5.129 . 1 712 . 78 VAL CB C 34.468 . 1 713 . 78 VAL HB H 1.921 . 1 714 . 78 VAL CG2 C 21.230 . 2 715 . 78 VAL HG2 H 0.806 . 4 716 . 78 VAL CG1 C 21.264 . 2 717 . 78 VAL HG1 H 0.970 . 4 718 . 79 ILE N N 129.253 . 1 719 . 79 ILE H H 9.510 . 1 720 . 79 ILE CA C 59.411 . 1 721 . 79 ILE HA H 4.525 . 1 722 . 79 ILE CB C 40.014 . 1 723 . 79 ILE HB H 1.651 . 1 724 . 79 ILE HG13 H 0.845 . 9 725 . 79 ILE HG12 H 0.964 . 9 726 . 79 ILE CD1 C 9.703 . 1 727 . 79 ILE HD1 H 0.750 . 1 728 . 79 ILE CG2 C 18.166 . 2 729 . 79 ILE HG2 H 0.664 . 4 730 . 80 ILE N N 128.438 . 1 731 . 80 ILE H H 7.984 . 1 732 . 80 ILE CA C 56.544 . 1 733 . 80 ILE HA H 5.312 . 1 734 . 80 ILE CB C 38.054 . 1 735 . 80 ILE HB H 1.909 . 1 736 . 80 ILE CG1 C 27.248 . 2 737 . 80 ILE HG13 H 1.146 . 9 738 . 80 ILE HG12 H 1.280 . 9 739 . 80 ILE CD1 C 11.300 . 1 740 . 80 ILE HD1 H 0.500 . 1 741 . 80 ILE CG2 C 17.837 . 2 742 . 80 ILE HG2 H 0.830 . 4 743 . 81 MET N N 124.243 . 1 744 . 81 MET H H 9.111 . 1 745 . 81 MET CA C 53.563 . 1 746 . 81 MET HA H 5.545 . 1 747 . 81 MET CB C 36.579 . 1 748 . 81 MET HB3 H 2.364 . 2 749 . 81 MET HB2 H 2.501 . 2 750 . 81 MET CG C 35.555 . 1 751 . 81 MET HG3 H 1.816 . 2 752 . 81 MET HG2 H 2.000 . 2 753 . 82 THR N N 108.386 . 1 754 . 82 THR H H 7.153 . 1 755 . 82 THR CA C 60.768 . 1 756 . 82 THR HA H 5.190 . 1 757 . 82 THR CB C 71.033 . 1 758 . 82 THR HB H 3.944 . 1 759 . 82 THR CG2 C 18.623 . 1 760 . 82 THR HG2 H 1.168 . 1 761 . 83 ALA CA C 52.665 . 1 762 . 83 ALA HA H 4.757 . 1 763 . 83 ALA CB C 19.042 . 1 764 . 83 ALA HB H 1.374 . 1 765 . 84 HIS N N 122.046 . 1 766 . 84 HIS H H 8.912 . 1 767 . 84 HIS CA C 57.017 . 1 768 . 84 HIS HA H 4.688 . 1 769 . 84 HIS CB C 28.559 . 1 770 . 84 HIS HB3 H 3.225 . 1 771 . 84 HIS HB2 H 3.225 . 1 772 . 84 HIS HD2 H 7.212 . 2 773 . 84 HIS HE1 H 8.016 . 2 774 . 85 SER N N 121.390 . 1 775 . 85 SER H H 8.402 . 1 776 . 85 SER CA C 58.235 . 1 777 . 85 SER HA H 4.435 . 1 778 . 85 SER CB C 63.923 . 1 779 . 85 SER HB3 H 3.913 . 1 780 . 85 SER HB2 H 3.913 . 1 781 . 86 ASP N N 121.880 . 1 782 . 86 ASP H H 8.513 . 1 783 . 86 ASP CA C 55.508 . 1 784 . 86 ASP HA H 4.765 . 1 785 . 87 LEU CA C 57.378 . 1 786 . 87 LEU HA H 4.098 . 1 787 . 87 LEU CB C 41.908 . 1 788 . 87 LEU HB3 H 1.646 . 2 789 . 87 LEU HB2 H 1.736 . 2 790 . 87 LEU CD1 C 25.733 . 1 791 . 87 LEU HD1 H 0.903 . 2 792 . 87 LEU CD2 C 23.701 . 1 793 . 87 LEU HD2 H 0.627 . 4 794 . 88 ASP N N 117.968 . 1 795 . 88 ASP H H 8.371 . 1 796 . 88 ASP CA C 56.902 . 1 797 . 88 ASP HA H 4.395 . 1 798 . 88 ASP CB C 40.359 . 1 799 . 88 ASP HB3 H 2.676 . 1 800 . 88 ASP HB2 H 2.676 . 1 801 . 89 ALA N N 122.939 . 1 802 . 89 ALA H H 7.974 . 1 803 . 89 ALA CA C 54.417 . 1 804 . 89 ALA HA H 4.094 . 1 805 . 89 ALA CB C 18.033 . 1 806 . 89 ALA HB H 1.530 . 1 807 . 90 ALA N N 120.161 . 1 808 . 90 ALA H H 7.565 . 1 809 . 90 ALA CA C 54.970 . 1 810 . 90 ALA HA H 3.319 . 1 811 . 90 ALA CB C 17.973 . 1 812 . 90 ALA HB H 0.970 . 1 813 . 91 VAL N N 119.232 . 1 814 . 91 VAL H H 8.339 . 1 815 . 91 VAL CA C 66.033 . 1 816 . 91 VAL HA H 3.663 . 1 817 . 91 VAL CB C 32.211 . 1 818 . 91 VAL HB H 2.103 . 1 819 . 91 VAL HG2 H 0.662 . 4 820 . 91 VAL HG1 H 0.891 . 4 821 . 92 SER N N 115.574 . 1 822 . 92 SER H H 7.999 . 1 823 . 92 SER CA C 61.689 . 1 824 . 92 SER HA H 4.254 . 1 825 . 92 SER CB C 62.908 . 1 826 . 92 SER HB3 H 4.392 . 1 827 . 92 SER HB2 H 4.392 . 1 828 . 93 ALA N N 122.687 . 1 829 . 93 ALA H H 8.268 . 1 830 . 93 ALA CA C 54.985 . 1 831 . 93 ALA HA H 3.804 . 1 832 . 93 ALA CB C 17.201 . 1 833 . 93 ALA HB H 1.327 . 1 834 . 94 TYR N N 117.789 . 1 835 . 94 TYR H H 8.104 . 1 836 . 94 TYR CA C 62.023 . 1 837 . 94 TYR HA H 4.188 . 1 838 . 94 TYR CB C 38.019 . 1 839 . 94 TYR HB3 H 2.852 . 2 840 . 94 TYR HB2 H 3.024 . 2 841 . 94 TYR CD1 C 133.375 . 1 842 . 94 TYR HD1 H 6.936 . 2 843 . 94 TYR CE1 C 118.136 . 1 844 . 94 TYR HE1 H 6.654 . 1 845 . 94 TYR CE2 C 118.136 . 1 846 . 94 TYR HE2 H 6.654 . 1 847 . 94 TYR CD2 C 133.375 . 1 848 . 94 TYR HD2 H 6.932 . 2 849 . 95 GLN N N 120.345 . 1 850 . 95 GLN H H 8.617 . 1 851 . 95 GLN CA C 59.007 . 1 852 . 95 GLN HA H 3.999 . 1 853 . 95 GLN CB C 28.519 . 1 854 . 95 GLN HB3 H 2.315 . 1 855 . 95 GLN HB2 H 2.315 . 1 856 . 95 GLN CG C 34.611 . 1 857 . 95 GLN HG3 H 2.685 . 2 858 . 95 GLN HG2 H 2.483 . 2 859 . 95 GLN NE2 N 111.396 . 1 860 . 95 GLN HE21 H 7.512 . 2 861 . 95 GLN HE22 H 6.870 . 2 862 . 96 GLN N N 115.347 . 1 863 . 96 GLN H H 7.869 . 1 864 . 96 GLN CA C 55.573 . 1 865 . 96 GLN HA H 4.349 . 1 866 . 96 GLN CB C 29.593 . 1 867 . 96 GLN HB3 H 1.956 . 2 868 . 96 GLN HB2 H 2.151 . 2 869 . 96 GLN CG C 34.055 . 1 870 . 96 GLN HG3 H 2.379 . 2 871 . 96 GLN HG2 H 2.478 . 2 872 . 96 GLN NE2 N 111.123 . 1 873 . 96 GLN HE21 H 7.322 . 2 874 . 96 GLN HE22 H 6.806 . 2 875 . 97 GLY N N 104.205 . 1 876 . 97 GLY H H 7.621 . 1 877 . 97 GLY CA C 45.874 . 1 878 . 97 GLY HA3 H 3.836 . 2 879 . 97 GLY HA2 H 4.348 . 2 880 . 98 ALA N N 123.610 . 1 881 . 98 ALA H H 8.439 . 1 882 . 98 ALA CA C 53.031 . 1 883 . 98 ALA HA H 4.325 . 1 884 . 98 ALA CB C 18.217 . 1 885 . 98 ALA HB H 1.243 . 1 886 . 99 PHE N N 123.726 . 1 887 . 99 PHE H H 9.566 . 1 888 . 99 PHE CA C 60.673 . 1 889 . 99 PHE HA H 4.302 . 1 890 . 99 PHE CB C 40.387 . 1 891 . 99 PHE HB3 H 3.434 . 1 892 . 99 PHE HB2 H 3.434 . 1 893 . 99 PHE HD1 H 7.171 . 1 894 . 99 PHE HD2 H 7.171 . 1 895 . 100 ASP N N 110.827 . 1 896 . 100 ASP H H 7.760 . 1 897 . 100 ASP CA C 52.548 . 1 898 . 100 ASP HA H 4.585 . 1 899 . 100 ASP CB C 44.188 . 1 900 . 100 ASP HB3 H 2.479 . 2 901 . 100 ASP HB2 H 2.565 . 2 902 . 101 TYR N N 122.546 . 1 903 . 101 TYR H H 9.965 . 1 904 . 101 TYR CA C 56.151 . 1 905 . 101 TYR HA H 5.456 . 1 906 . 101 TYR CB C 41.832 . 1 907 . 101 TYR HB3 H 2.727 . 2 908 . 101 TYR HB2 H 2.829 . 2 909 . 101 TYR CD1 C 132.716 . 1 910 . 101 TYR HD1 H 6.805 . 1 911 . 101 TYR CE1 C 117.825 . 1 912 . 101 TYR HE1 H 6.571 . 1 913 . 101 TYR CE2 C 117.825 . 1 914 . 101 TYR HE2 H 6.571 . 1 915 . 101 TYR CD2 C 132.716 . 1 916 . 101 TYR HD2 H 6.805 . 1 917 . 102 LEU N N 129.750 . 1 918 . 102 LEU H H 9.062 . 1 919 . 102 LEU CA C 50.344 . 1 920 . 102 LEU HA H 4.742 . 1 921 . 102 LEU CB C 45.748 . 1 922 . 102 LEU HB3 H 1.484 . 1 923 . 102 LEU HB2 H 1.484 . 1 924 . 102 LEU CG C 26.649 . 1 925 . 102 LEU HG H 1.234 . 1 926 . 102 LEU CD1 C 22.686 . 2 927 . 102 LEU HD1 H 0.581 . 4 928 . 102 LEU CD2 C 25.124 . 2 929 . 102 LEU HD2 H 0.163 . 4 930 . 103 PRO CG C 27.486 . 1 931 . 103 PRO HG3 H 1.849 . 2 932 . 103 PRO HG2 H 2.210 . 2 933 . 103 PRO CD C 50.482 . 1 934 . 103 PRO HD3 H 3.574 . 2 935 . 103 PRO HD2 H 3.745 . 2 936 . 105 PRO CA C 62.371 . 1 937 . 105 PRO HA H 4.315 . 1 938 . 105 PRO CB C 31.624 . 1 939 . 105 PRO HB3 H 2.322 . 1 940 . 105 PRO HB2 H 2.322 . 1 941 . 105 PRO CG C 24.819 . 1 942 . 105 PRO HG3 H 1.959 . 1 943 . 105 PRO HG2 H 1.959 . 1 944 . 105 PRO CD C 50.162 . 1 945 . 105 PRO HD3 H 3.479 . 2 946 . 105 PRO HD2 H 3.675 . 2 947 . 106 PHE N N 118.738 . 1 948 . 106 PHE H H 8.065 . 1 949 . 106 PHE CA C 53.320 . 1 950 . 106 PHE HA H 5.217 . 1 951 . 106 PHE CB C 40.339 . 1 952 . 106 PHE HB3 H 3.140 . 2 953 . 106 PHE HB2 H 3.366 . 2 954 . 106 PHE CD1 C 134.008 . 1 955 . 106 PHE HD1 H 7.127 . 1 956 . 106 PHE CD2 C 134.008 . 1 957 . 106 PHE HD2 H 7.127 . 1 958 . 107 ASP N N 122.246 . 1 959 . 107 ASP H H 9.113 . 1 960 . 107 ASP CA C 53.271 . 1 961 . 107 ASP HA H 4.877 . 1 962 . 107 ASP CB C 42.447 . 1 963 . 107 ASP HB3 H 2.713 . 2 964 . 107 ASP HB2 H 2.846 . 2 965 . 108 ILE N N 128.333 . 1 966 . 108 ILE H H 9.002 . 1 967 . 108 ILE CA C 63.131 . 1 968 . 108 ILE HA H 3.962 . 1 969 . 108 ILE CB C 37.647 . 1 970 . 108 ILE HB H 1.988 . 1 971 . 108 ILE CG1 C 28.552 . 2 972 . 108 ILE HG13 H 1.420 . 9 973 . 108 ILE HG12 H 1.527 . 9 974 . 108 ILE CD1 C 13.591 . 1 975 . 108 ILE HD1 H 0.973 . 1 976 . 108 ILE CG2 C 18.565 . 2 977 . 108 ILE HG2 H 1.005 . 4 978 . 109 ASP N N 119.911 . 1 979 . 109 ASP H H 8.168 . 1 980 . 109 ASP CA C 57.580 . 1 981 . 109 ASP HA H 4.441 . 1 982 . 109 ASP CB C 39.865 . 1 983 . 109 ASP HB3 H 2.667 . 2 984 . 109 ASP HB2 H 2.811 . 2 985 . 110 GLU N N 121.916 . 1 986 . 110 GLU H H 8.132 . 1 987 . 110 GLU CA C 59.160 . 1 988 . 110 GLU HA H 4.145 . 1 989 . 110 GLU CB C 29.689 . 1 990 . 110 GLU HB3 H 2.197 . 2 991 . 110 GLU HB2 H 2.288 . 2 992 . 110 GLU CG C 36.621 . 1 993 . 110 GLU HG3 H 2.438 . 2 994 . 110 GLU HG2 H 2.697 . 2 995 . 111 ALA N N 122.471 . 1 996 . 111 ALA H H 7.997 . 1 997 . 111 ALA CA C 55.173 . 1 998 . 111 ALA HA H 3.803 . 1 999 . 111 ALA CB C 18.298 . 1 1000 . 111 ALA HB H 0.996 . 1 1001 . 112 VAL N N 116.565 . 1 1002 . 112 VAL H H 8.118 . 1 1003 . 112 VAL CA C 67.094 . 1 1004 . 112 VAL HA H 3.233 . 1 1005 . 112 VAL CB C 31.546 . 1 1006 . 112 VAL HB H 2.113 . 1 1007 . 112 VAL CG2 C 22.664 . 2 1008 . 112 VAL HG2 H 0.961 . 4 1009 . 112 VAL CG1 C 21.230 . 2 1010 . 112 VAL HG1 H 0.836 . 4 1011 . 113 ALA N N 120.266 . 1 1012 . 113 ALA H H 7.793 . 1 1013 . 113 ALA CA C 54.782 . 1 1014 . 113 ALA HA H 4.203 . 1 1015 . 113 ALA CB C 17.404 . 1 1016 . 113 ALA HB H 1.509 . 1 1017 . 114 LEU N N 120.961 . 1 1018 . 114 LEU H H 8.000 . 1 1019 . 114 LEU CA C 57.951 . 1 1020 . 114 LEU HA H 4.152 . 1 1021 . 114 LEU CB C 41.733 . 1 1022 . 114 LEU HB3 H 1.723 . 2 1023 . 114 LEU HB2 H 1.793 . 2 1024 . 114 LEU CG C 27.250 . 1 1025 . 114 LEU HG H 1.651 . 1 1026 . 114 LEU CD1 C 24.347 . 2 1027 . 114 LEU HD1 H 1.019 . 4 1028 . 114 LEU CD2 C 26.639 . 2 1029 . 114 LEU HD2 H 0.916 . 4 1030 . 115 VAL N N 119.670 . 1 1031 . 115 VAL H H 7.928 . 1 1032 . 115 VAL CA C 67.144 . 1 1033 . 115 VAL HA H 3.288 . 1 1034 . 115 VAL CB C 30.769 . 1 1035 . 115 VAL HB H 2.220 . 1 1036 . 115 VAL CG2 C 22.718 . 2 1037 . 115 VAL HG2 H 0.807 . 4 1038 . 115 VAL CG1 C 24.016 . 2 1039 . 115 VAL HG1 H 0.933 . 4 1040 . 116 GLU N N 117.713 . 1 1041 . 116 GLU H H 8.542 . 1 1042 . 116 GLU CA C 59.928 . 1 1043 . 116 GLU HA H 3.852 . 1 1044 . 116 GLU CB C 29.033 . 1 1045 . 116 GLU HB3 H 2.008 . 2 1046 . 116 GLU HB2 H 2.212 . 2 1047 . 116 GLU CG C 36.421 . 1 1048 . 116 GLU HG3 H 2.096 . 2 1049 . 116 GLU HG2 H 2.515 . 2 1050 . 117 ARG N N 120.427 . 1 1051 . 117 ARG H H 8.133 . 1 1052 . 117 ARG CA C 59.861 . 1 1053 . 117 ARG HA H 4.144 . 1 1054 . 117 ARG CB C 32.245 . 1 1055 . 117 ARG HB3 H 1.985 . 1 1056 . 117 ARG HB2 H 1.985 . 1 1057 . 117 ARG CG C 29.358 . 1 1058 . 117 ARG HG3 H 1.520 . 2 1059 . 117 ARG HG2 H 1.691 . 2 1060 . 117 ARG CD C 41.931 . 1 1061 . 117 ARG HD3 H 2.976 . 1 1062 . 117 ARG HD2 H 2.976 . 1 1063 . 118 ALA N N 122.544 . 1 1064 . 118 ALA H H 8.120 . 1 1065 . 118 ALA CA C 54.653 . 1 1066 . 118 ALA HA H 3.522 . 1 1067 . 118 ALA CB C 18.116 . 1 1068 . 118 ALA HB H 0.983 . 1 1069 . 119 ILE N N 115.774 . 1 1070 . 119 ILE H H 7.882 . 1 1071 . 119 ILE CA C 63.720 . 1 1072 . 119 ILE HA H 3.744 . 1 1073 . 119 ILE CB C 37.871 . 1 1074 . 119 ILE HB H 1.896 . 1 1075 . 119 ILE CG1 C 28.792 . 2 1076 . 119 ILE HG13 H 0.962 . 9 1077 . 119 ILE HG12 H 1.645 . 9 1078 . 119 ILE CD1 C 13.849 . 1 1079 . 119 ILE HD1 H 0.676 . 1 1080 . 119 ILE CG2 C 17.051 . 2 1081 . 119 ILE HG2 H 0.820 . 4 1082 . 120 SER N N 114.822 . 1 1083 . 120 SER H H 7.961 . 1 1084 . 120 SER CA C 59.814 . 1 1085 . 120 SER HA H 4.331 . 1 1086 . 120 SER CB C 63.396 . 1 1087 . 120 SER HB3 H 3.972 . 2 1088 . 120 SER HB2 H 3.971 . 2 1089 . 121 HIS N N 120.130 . 1 1090 . 121 HIS H H 8.052 . 1 1091 . 121 HIS CA C 57.220 . 1 1092 . 121 HIS HA H 4.478 . 1 1093 . 121 HIS CB C 29.186 . 1 1094 . 121 HIS HB3 H 3.192 . 2 1095 . 121 HIS HB2 H 3.267 . 2 1096 . 121 HIS HD2 H 6.766 . 2 1097 . 121 HIS HE1 H 8.161 . 2 1098 . 122 TYR N N 118.596 . 1 1099 . 122 TYR H H 7.855 . 1 1100 . 122 TYR CA C 58.544 . 1 1101 . 122 TYR HA H 4.490 . 1 1102 . 122 TYR CB C 38.588 . 1 1103 . 122 TYR HB3 H 2.958 . 2 1104 . 122 TYR HB2 H 3.159 . 2 1105 . 122 TYR CD1 C 133.579 . 1 1106 . 122 TYR HD1 H 7.257 . 1 1107 . 122 TYR CE1 C 118.564 . 1 1108 . 122 TYR HE1 H 6.810 . 1 1109 . 122 TYR CE2 C 118.564 . 1 1110 . 122 TYR HE2 H 6.810 . 1 1111 . 122 TYR CD2 C 133.579 . 1 1112 . 122 TYR HD2 H 7.257 . 1 1113 . 123 GLN N N 121.452 . 1 1114 . 123 GLN H H 7.954 . 1 1115 . 123 GLN CA C 56.128 . 1 1116 . 123 GLN HA H 4.332 . 1 1117 . 123 GLN CB C 29.796 . 1 1118 . 123 GLN HB3 H 1.995 . 2 1119 . 123 GLN HB2 H 2.132 . 2 1120 . 123 GLN CG C 33.851 . 1 1121 . 123 GLN HG3 H 2.365 . 1 1122 . 123 GLN HG2 H 2.365 . 1 1123 . 124 GLU N N 127.591 . 1 1124 . 124 GLU H H 7.948 . 1 1125 . 124 GLU CA C 58.032 . 1 1126 . 124 GLU HA H 4.105 . 1 1127 . 124 GLU CB C 30.960 . 1 1128 . 124 GLU HB3 H 1.924 . 2 1129 . 124 GLU HB2 H 2.054 . 2 1130 . 124 GLU CG C 36.565 . 1 1131 . 124 GLU HG3 H 2.231 . 2 1132 . 124 GLU HG2 H 2.250 . 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'nitrogen regulation protein NR(I)' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 5 ILE H 5 ILE HA 9.7 . . . 2 3JHNHA 6 VAL H 6 VAL HA 9.8 . . . 3 3JHNHA 7 TRP H 7 TRP HA 9.9 . . . 4 3JHNHA 8 VAL H 8 VAL HA 9.6 . . . 5 3JHNHA 9 VAL H 9 VAL HA 9.8 . . . 6 3JHNHA 12 ASP H 12 ASP HA 8.1 . . . 7 3JHNHA 15 ILE H 15 ILE HA 5.0 . . . 8 3JHNHA 16 ARG H 16 ARG HA 4.2 . . . 9 3JHNHA 17 TRP H 17 TRP HA 4.8 . . . 10 3JHNHA 18 VAL H 18 VAL HA 4.9 . . . 11 3JHNHA 19 LEU H 19 LEU HA 4.6 . . . 12 3JHNHA 20 GLU H 20 GLU HA 4.8 . . . 13 3JHNHA 21 ARG H 21 ARG HA 4.4 . . . 14 3JHNHA 22 ALA H 22 ALA HA 4.5 . . . 15 3JHNHA 23 LEU H 23 LEU HA 5.0 . . . 16 3JHNHA 24 ALA H 24 ALA HA 4.5 . . . 17 3JHNHA 26 ALA H 26 ALA HA 8.6 . . . 18 3JHNHA 27 GLY H 27 GLY HA 5.0 . . . 19 3JHNHA 29 THR H 29 THR HA 7.2 . . . 20 3JHNHA 30 CYS H 30 CYS HA 9.5 . . . 21 3JHNHA 31 THR H 31 THR HA 9.8 . . . 22 3JHNHA 32 THR H 32 THR HA 9.8 . . . 23 3JHNHA 33 PHE H 33 PHE HA 9.6 . . . 24 3JHNHA 37 ASN H 37 ASN HA 4.6 . . . 25 3JHNHA 38 GLU H 38 GLU HA 4.9 . . . 26 3JHNHA 39 VAL H 39 VAL HA 4.4 . . . 27 3JHNHA 40 LEU H 40 LEU HA 4.0 . . . 28 3JHNHA 41 ALA H 41 ALA HA 4.4 . . . 29 3JHNHA 42 ALA H 42 ALA HA 5.8 . . . 30 3JHNHA 47 THR H 47 THR HA 9.8 . . . 31 3JHNHA 48 PRO H 48 PRO HA 4.2 . . . 32 3JHNHA 52 LEU H 52 LEU HA 9.9 . . . 33 3JHNHA 53 SER H 53 SER HA 9.8 . . . 34 3JHNHA 55 ILE H 55 ILE HA 5.0 . . . 35 3JHNHA 63 LEU H 63 LEU HA 5.4 . . . 36 3JHNHA 67 LYS H 67 LYS HA 4.1 . . . 37 3JHNHA 68 GLN H 68 GLN HA 4.8 . . . 38 3JHNHA 69 ILE H 69 ILE HA 4.4 . . . 39 3JHNHA 70 LYS H 70 LYS HA 3.9 . . . 40 3JHNHA 71 GLN H 71 GLN HA 4.9 . . . 41 3JHNHA 77 PRO H 77 PRO HA 6.0 . . . 42 3JHNHA 78 VAL H 78 VAL HA 9.8 . . . 43 3JHNHA 79 ILE H 79 ILE HA 9.8 . . . 44 3JHNHA 80 ILE H 80 ILE HA 9.8 . . . 45 3JHNHA 82 THR H 82 THR HA 9.8 . . . 46 3JHNHA 83 ALA H 83 ALA HA 7.0 . . . 47 3JHNHA 84 HIS H 84 HIS HA 6.1 . . . 48 3JHNHA 87 LEU H 87 LEU HA 4.6 . . . 49 3JHNHA 88 ASP H 88 ASP HA 4.5 . . . 50 3JHNHA 89 ALA H 89 ALA HA 4.8 . . . 51 3JHNHA 90 ALA H 90 ALA HA 4.9 . . . 52 3JHNHA 91 VAL H 91 VAL HA 4.4 . . . 53 3JHNHA 92 SER H 92 SER HA 4.5 . . . 54 3JHNHA 93 ALA H 93 ALA HA 4.6 . . . 55 3JHNHA 94 TYR H 94 TYR HA 4.4 . . . 56 3JHNHA 95 GLN H 95 GLN HA 4.6 . . . 57 3JHNHA 96 GLN H 96 GLN HA 8.2 . . . 58 3JHNHA 97 GLY H 97 GLY HA 5.3 . . . 59 3JHNHA 99 PHE H 99 PHE HA 4.9 . . . 60 3JHNHA 101 TYR H 101 TYR HA 9.8 . . . 61 3JHNHA 102 LEU H 102 LEU HA 9.8 . . . 62 3JHNHA 105 PRO H 105 PRO HA 5.3 . . . 63 3JHNHA 108 ILE H 108 ILE HA 4.6 . . . 64 3JHNHA 109 ASP H 109 ASP HA 4.5 . . . 65 3JHNHA 110 GLU H 110 GLU HA 4.9 . . . 66 3JHNHA 111 ALA H 111 ALA HA 4.6 . . . 67 3JHNHA 112 VAL H 112 VAL HA 4.2 . . . 68 3JHNHA 113 ALA H 113 ALA HA 4.5 . . . 69 3JHNHA 114 LEU H 114 LEU HA 4.8 . . . 70 3JHNHA 115 VAL H 115 VAL HA 4.5 . . . 71 3JHNHA 116 GLU H 116 GLU HA 4.1 . . . 72 3JHNHA 117 ARG H 117 ARG HA 4.6 . . . 73 3JHNHA 118 ALA H 118 ALA HA 4.4 . . . 74 3JHNHA 119 ILE H 119 ILE HA 4.8 . . . 75 3JHNHA 120 SER H 120 SER HA 4.9 . . . 76 3JHNHA 121 HIS H 121 HIS HA 4.5 . . . stop_ save_