data_25125 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure and Chemical Shift Assignments for the Apo form of the Receiver Domain of Nitrogen Regulatory Protein C ( NTRC ) at 35C ; _BMRB_accession_number 25125 _BMRB_flat_file_name bmr25125.str _Entry_type original _Submission_date 2014-08-04 _Accession_date 2014-08-04 _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 Clarkson Michael W. . 2 Pontiggia Francesco . . 3 Villali Janice . . 4 Kern Dorothee . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 713 "13C chemical shifts" 542 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-29 original BMRB . stop_ _Original_release_date 2015-06-29 save_ ############################# # Citation for this entry # ############################# save_paper1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Free energy landscape of activation in a signalling protein at atomic resolution ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26073309 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pontiggia Francesco . . 2 Pachov Dimitar V. . 3 Clarkson Michael W. . 4 Villali Janice . . 5 Hagan Michael F. . 6 Pande Vijay V. . 7 Kern Dorothee . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7284 _Page_last 7284 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Apo form of the Receiver Domain of Nitrogen Regulatory Protein C ( NTRC ) at 35C' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Receiver_Domain_of_NtrC _Molecular_mass 13636.716 _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 2015-11-25 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 25124 Receiver_Domain_of_NtrC 100.00 124 100.00 100.00 1.93e-84 BMRB 4527 "Nitrogen regulatory protein C N-terminal receiver domain" 100.00 124 100.00 100.00 1.93e-84 BMRB 4528 "NITROGEN REGULATION PROTEIN" 100.00 124 100.00 100.00 1.93e-84 PDB 1DC7 'Structure Of A Transiently Phosphorylated "switch" In Bacterial Signal Transduction' 99.19 124 100.00 100.00 1.46e-83 PDB 1DC8 'Structure Of A Transiently Phosphorylated "switch" In Bacterial Signal Transduction' 99.19 124 99.19 99.19 1.38e-82 PDB 1J56 "Minimized Average Structure Of Beryllofluoride-Activated Ntrc Receiver Domain: Model Structure Incorporating Active Site Contac" 100.00 124 100.00 100.00 1.93e-84 PDB 1KRW "Solution Structure And Backbone Dynamics Of Beryllofluoride- Activated Ntrc Receiver Domain" 99.19 124 100.00 100.00 1.44e-83 PDB 1KRX "Solution Structure Of Beryllofluoride-Activated Ntrc Receiver Domain: Model Structures Incorporating Active Site Contacts" 100.00 124 100.00 100.00 1.93e-84 PDB 1NTR "Solution Structure Of The N-Terminal Receiver Domain Of Ntrc" 100.00 124 100.00 100.00 1.93e-84 PDB 2MSK "Solution Structure And Chemical Shift Assignments For Bef3 Activated Receiver Domain Of Nitrogen Regulatory Protein C (ntrc) At" 100.00 124 100.00 100.00 1.93e-84 PDB 2MSL "Solution Structure And Chemical Shift Assignments For The Apo Form Of The Receiver Domain Of Nitrogen Regulatory Protein C (ntr" 100.00 124 100.00 100.00 1.93e-84 DBJ BAB38213 "response regulator for gln GlnG [Escherichia coli O157:H7 str. Sakai]" 100.00 469 98.39 98.39 1.30e-78 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 1.30e-78 DBJ BAG79675 "two-component regulator protein [Escherichia coli SE11]" 100.00 469 98.39 98.39 1.42e-78 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 1.30e-78 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 1.42e-78 EMBL CAA28808 "unnamed protein product [Escherichia coli K-12]" 100.00 468 98.39 98.39 1.18e-78 EMBL CAA59425 "nitrogen regulatory protein C [Salmonella enterica subsp. enterica serovar Typhimurium]" 100.00 469 100.00 100.00 2.76e-80 EMBL CAD03095 "Two-component system, response regulator [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 469 99.19 99.19 2.31e-79 EMBL CAP78325 "Nitrogen regulation protein NR(I) [Escherichia coli LF82]" 100.00 469 98.39 98.39 1.72e-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 1.42e-78 GB AAB03002 "CG Site No. 702 [Escherichia coli str. K-12 substr. MG1655]" 100.00 469 98.39 98.39 1.30e-78 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 1.30e-78 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 9.96e-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 2.56e-80 GB AAN45373 "sensor glnL response regulator (nitrogen regulator I, NRI) [Shigella flexneri 2a str. 301]" 100.00 469 98.39 98.39 1.40e-78 PIR AC0950 "Two-component system, response regulator STY3876 [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 469 99.19 99.19 2.31e-79 PIR E86074 "hypothetical protein glnG [imported] - Escherichia coli (strain O157:H7, substrain EDL933)" 100.00 469 98.39 98.39 9.96e-79 REF NP_312817 "nitrogen regulation protein NR(I) [Escherichia coli O157:H7 str. Sakai]" 100.00 469 98.39 98.39 1.30e-78 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 1.30e-78 REF NP_458044 "two-component system response regulator [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 469 99.19 99.19 2.31e-79 REF NP_462885 "nitrogen regulation protein NR(I) [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 469 100.00 100.00 2.56e-80 REF NP_709666 "nitrogen regulation protein NR(I) [Shigella flexneri 2a str. 301]" 100.00 469 98.39 98.39 1.40e-78 SP P0AFB8 "RecName: Full=Nitrogen regulation protein NR(I)" 100.00 469 98.39 98.39 1.30e-78 SP P0AFB9 "RecName: Full=Nitrogen regulation protein NR(I)" 100.00 469 98.39 98.39 1.30e-78 SP P41789 "RecName: Full=Nitrogen regulation protein NR(I)" 100.00 469 100.00 100.00 2.56e-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 _Gene_mnemonic $entity enterobacteria 90371 Bacteria . Salmonella typhimurium 'glnG ntrC STM4005' 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 $entity 'recombinant technology' . Escherichia coli . pET-7 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 $entity 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Professor Kurt W thrich' . . stop_ loop_ _Task 'chemical shift assignment' 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_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH3-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH3-TOCSY' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 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' 50 . mM pH 6.75 . pH pressure 1 . atm temperature 273 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HCCH3-TOCSY' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' 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 entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 3.963 0.020 1 2 1 1 MET HB2 H 2.054 0.020 1 3 1 1 MET HB3 H 2.054 0.020 1 4 1 1 MET HG2 H 2.539 0.020 1 5 1 1 MET HG3 H 2.539 0.020 1 6 1 1 MET HE H 2.056 0.020 1 7 1 1 MET CA C 55.277 0.3 1 8 1 1 MET CB C 33.562 0.3 1 9 1 1 MET CG C 30.967 0.3 1 10 1 1 MET CE C 16.769 0.3 1 11 2 2 GLN HA H 4.433 0.020 1 12 2 2 GLN HB2 H 2.054 0.020 2 13 2 2 GLN HB3 H 1.945 0.020 2 14 2 2 GLN HG2 H 2.289 0.020 1 15 2 2 GLN HG3 H 2.289 0.020 1 16 2 2 GLN HE21 H 7.495 0.020 1 17 2 2 GLN HE22 H 6.761 0.020 1 18 2 2 GLN CA C 55.564 0.3 1 19 2 2 GLN CB C 29.600 0.3 1 20 2 2 GLN CG C 33.800 0.3 1 21 2 2 GLN NE2 N 112.230 0.3 1 22 3 3 ARG H H 8.429 0.020 1 23 3 3 ARG HA H 4.365 0.020 1 24 3 3 ARG HB2 H 1.785 0.020 2 25 3 3 ARG HB3 H 1.686 0.020 2 26 3 3 ARG HG2 H 1.622 0.020 2 27 3 3 ARG HG3 H 1.549 0.020 2 28 3 3 ARG HD2 H 3.119 0.020 1 29 3 3 ARG HD3 H 3.119 0.020 1 30 3 3 ARG C C 175.634 0.3 1 31 3 3 ARG CA C 55.991 0.3 1 32 3 3 ARG CB C 31.297 0.3 1 33 3 3 ARG CG C 27.259 0.3 1 34 3 3 ARG CD C 43.130 0.3 1 35 3 3 ARG N N 121.252 0.3 1 36 4 4 GLY H H 7.963 0.020 1 37 4 4 GLY HA2 H 3.956 0.020 2 38 4 4 GLY HA3 H 3.836 0.020 2 39 4 4 GLY C C 171.041 0.3 1 40 4 4 GLY CA C 45.316 0.3 1 41 4 4 GLY N N 107.663 0.3 1 42 5 5 ILE H H 9.610 0.020 1 43 5 5 ILE HA H 4.699 0.020 1 44 5 5 ILE HB H 1.575 0.020 1 45 5 5 ILE HG12 H 1.592 0.020 2 46 5 5 ILE HG13 H 1.012 0.020 2 47 5 5 ILE HG2 H 0.882 0.020 1 48 5 5 ILE HD1 H 0.880 0.020 1 49 5 5 ILE C C 175.359 0.3 1 50 5 5 ILE CA C 60.610 0.3 1 51 5 5 ILE CB C 39.576 0.3 1 52 5 5 ILE CG1 C 27.272 0.3 1 53 5 5 ILE CG2 C 18.291 0.3 1 54 5 5 ILE CD1 C 13.249 0.3 1 55 5 5 ILE N N 122.603 0.3 1 56 6 6 VAL H H 9.090 0.020 1 57 6 6 VAL HA H 4.812 0.020 1 58 6 6 VAL HB H 1.841 0.020 1 59 6 6 VAL HG1 H 0.814 0.020 2 60 6 6 VAL HG2 H 0.766 0.020 2 61 6 6 VAL C C 174.204 0.3 1 62 6 6 VAL CA C 59.559 0.3 1 63 6 6 VAL CB C 34.526 0.3 1 64 6 6 VAL CG1 C 21.523 0.3 1 65 6 6 VAL CG2 C 21.734 0.3 1 66 6 6 VAL N N 127.905 0.3 1 67 7 7 TRP H H 8.497 0.020 1 68 7 7 TRP HA H 6.454 0.020 1 69 7 7 TRP HB2 H 3.120 0.020 2 70 7 7 TRP HB3 H 3.080 0.020 2 71 7 7 TRP HD1 H 7.170 0.020 1 72 7 7 TRP HE1 H 10.069 0.020 1 73 7 7 TRP HE3 H 6.857 0.020 1 74 7 7 TRP HZ2 H 7.133 0.020 1 75 7 7 TRP HZ3 H 6.791 0.020 1 76 7 7 TRP HH2 H 6.925 0.020 1 77 7 7 TRP C C 175.056 0.3 1 78 7 7 TRP CA C 52.878 0.3 1 79 7 7 TRP CB C 33.134 0.3 1 80 7 7 TRP CD1 C 123.370 0.3 1 81 7 7 TRP CE3 C 119.769 0.3 1 82 7 7 TRP CZ2 C 113.380 0.3 1 83 7 7 TRP CZ3 C 121.797 0.3 1 84 7 7 TRP CH2 C 125.970 0.3 1 85 7 7 TRP N N 127.467 0.3 1 86 7 7 TRP NE1 N 127.200 0.3 1 87 8 8 VAL H H 8.583 0.020 1 88 8 8 VAL HA H 5.086 0.020 1 89 8 8 VAL HB H 1.791 0.020 1 90 8 8 VAL HG1 H 0.837 0.020 2 91 8 8 VAL HG2 H 0.836 0.020 2 92 8 8 VAL C C 173.874 0.3 1 93 8 8 VAL CA C 60.486 0.3 1 94 8 8 VAL CB C 35.715 0.3 1 95 8 8 VAL CG1 C 21.390 0.3 1 96 8 8 VAL CG2 C 21.720 0.3 1 97 8 8 VAL N N 122.068 0.3 1 98 9 9 VAL H H 9.107 0.020 1 99 9 9 VAL HA H 4.961 0.020 1 100 9 9 VAL HB H 2.135 0.020 1 101 9 9 VAL HG1 H 0.808 0.020 2 102 9 9 VAL HG2 H 0.725 0.020 2 103 9 9 VAL C C 173.131 0.3 1 104 9 9 VAL CA C 59.675 0.3 1 105 9 9 VAL CB C 32.911 0.3 1 106 9 9 VAL CG1 C 20.027 0.3 1 107 9 9 VAL CG2 C 21.194 0.3 1 108 9 9 VAL N N 127.733 0.3 1 109 10 10 ASP H H 7.775 0.020 1 110 10 10 ASP HA H 4.569 0.020 1 111 10 10 ASP HB2 H 2.477 0.020 2 112 10 10 ASP HB3 H 2.339 0.020 2 113 10 10 ASP C C 175.029 0.3 1 114 10 10 ASP CA C 54.747 0.3 1 115 10 10 ASP CB C 44.109 0.3 1 116 10 10 ASP N N 124.306 0.3 1 117 11 11 ASP H H 9.033 0.020 1 118 11 11 ASP HA H 4.535 0.020 1 119 11 11 ASP HB2 H 2.860 0.020 2 120 11 11 ASP HB3 H 2.644 0.020 2 121 11 11 ASP C C 175.689 0.3 1 122 11 11 ASP CA C 55.718 0.3 1 123 11 11 ASP CB C 42.074 0.3 1 124 11 11 ASP N N 126.714 0.3 1 125 12 12 ASP H H 9.570 0.020 1 126 12 12 ASP HA H 4.646 0.020 1 127 12 12 ASP HB2 H 3.032 0.020 2 128 12 12 ASP HB3 H 2.578 0.020 2 129 12 12 ASP C C 177.036 0.3 1 130 12 12 ASP CA C 53.303 0.3 1 131 12 12 ASP CB C 41.164 0.3 1 132 12 12 ASP N N 121.877 0.3 1 133 13 13 SER H H 8.850 0.020 1 134 13 13 SER HA H 3.761 0.020 1 135 13 13 SER HB2 H 3.861 0.020 2 136 13 13 SER HB3 H 3.792 0.020 2 137 13 13 SER C C 176.156 0.3 1 138 13 13 SER CA C 61.186 0.3 1 139 13 13 SER CB C 62.749 0.3 1 140 13 13 SER N N 123.799 0.3 1 141 14 14 SER H H 8.531 0.020 1 142 14 14 SER HA H 4.361 0.020 1 143 14 14 SER HB2 H 3.998 0.020 2 144 14 14 SER HB3 H 3.954 0.020 2 145 14 14 SER C C 176.404 0.3 1 146 14 14 SER CA C 61.730 0.3 1 147 14 14 SER CB C 62.548 0.3 1 148 14 14 SER N N 119.123 0.3 1 149 15 15 ILE H H 7.206 0.020 1 150 15 15 ILE HA H 3.945 0.020 1 151 15 15 ILE HB H 2.187 0.020 1 152 15 15 ILE HG12 H 1.448 0.020 2 153 15 15 ILE HG13 H 1.378 0.020 2 154 15 15 ILE HG2 H 0.953 0.020 1 155 15 15 ILE HD1 H 0.634 0.020 1 156 15 15 ILE C C 177.861 0.3 1 157 15 15 ILE CA C 61.200 0.3 1 158 15 15 ILE CB C 35.886 0.3 1 159 15 15 ILE CG1 C 26.883 0.3 1 160 15 15 ILE CG2 C 17.587 0.3 1 161 15 15 ILE CD1 C 9.240 0.3 1 162 15 15 ILE N N 123.637 0.3 1 163 16 16 ARG H H 7.562 0.020 1 164 16 16 ARG HA H 3.723 0.020 1 165 16 16 ARG HB2 H 2.022 0.020 2 166 16 16 ARG HB3 H 1.719 0.020 2 167 16 16 ARG HG2 H 1.059 0.020 1 168 16 16 ARG HG3 H 1.059 0.020 1 169 16 16 ARG HD2 H 3.845 0.020 2 170 16 16 ARG HD3 H 2.902 0.020 2 171 16 16 ARG C C 177.448 0.3 1 172 16 16 ARG CA C 61.573 0.3 1 173 16 16 ARG CB C 30.447 0.3 1 174 16 16 ARG CG C 29.045 0.3 1 175 16 16 ARG CD C 43.535 0.3 1 176 16 16 ARG N N 116.694 0.3 1 177 17 17 TRP H H 8.005 0.020 1 178 17 17 TRP HA H 4.471 0.020 1 179 17 17 TRP HB2 H 3.445 0.020 2 180 17 17 TRP HB3 H 3.350 0.020 2 181 17 17 TRP HD1 H 7.259 0.020 1 182 17 17 TRP HE1 H 10.031 0.020 1 183 17 17 TRP HE3 H 7.590 0.020 1 184 17 17 TRP HZ2 H 7.416 0.020 1 185 17 17 TRP HZ3 H 7.085 0.020 1 186 17 17 TRP HH2 H 7.159 0.020 1 187 17 17 TRP CA C 60.440 0.3 1 188 17 17 TRP CB C 29.292 0.3 1 189 17 17 TRP CD1 C 127.154 0.3 1 190 17 17 TRP CE3 C 120.950 0.3 1 191 17 17 TRP CZ2 C 114.252 0.3 1 192 17 17 TRP CZ3 C 121.759 0.3 1 193 17 17 TRP CH2 C 124.262 0.3 1 194 17 17 TRP N N 116.848 0.3 1 195 17 17 TRP NE1 N 128.780 0.3 1 196 18 18 VAL H H 8.110 0.020 1 197 18 18 VAL HA H 3.675 0.020 1 198 18 18 VAL HB H 2.283 0.020 1 199 18 18 VAL HG1 H 1.162 0.020 2 200 18 18 VAL HG2 H 1.192 0.020 2 201 18 18 VAL C C 179.181 0.3 1 202 18 18 VAL CA C 65.708 0.3 1 203 18 18 VAL CB C 31.637 0.3 1 204 18 18 VAL CG1 C 21.200 0.3 1 205 18 18 VAL CG2 C 22.229 0.3 1 206 18 18 VAL N N 116.964 0.3 1 207 19 19 LEU H H 8.073 0.020 1 208 19 19 LEU HA H 4.075 0.020 1 209 19 19 LEU HB2 H 1.990 0.020 2 210 19 19 LEU HB3 H 1.179 0.020 2 211 19 19 LEU HG H 1.806 0.020 1 212 19 19 LEU HD1 H 0.805 0.020 2 213 19 19 LEU HD2 H 0.582 0.020 2 214 19 19 LEU C C 177.778 0.3 1 215 19 19 LEU CA C 57.822 0.3 1 216 19 19 LEU CB C 41.781 0.3 1 217 19 19 LEU CG C 27.654 0.3 1 218 19 19 LEU CD1 C 26.896 0.3 1 219 19 19 LEU CD2 C 22.206 0.3 1 220 19 19 LEU N N 120.186 0.3 1 221 20 20 GLU H H 8.387 0.020 1 222 20 20 GLU HA H 3.941 0.020 1 223 20 20 GLU HB2 H 2.047 0.020 1 224 20 20 GLU HB3 H 2.047 0.020 1 225 20 20 GLU HG2 H 2.204 0.020 2 226 20 20 GLU HG3 H 2.127 0.020 2 227 20 20 GLU C C 178.603 0.3 1 228 20 20 GLU CA C 60.610 0.3 1 229 20 20 GLU CB C 29.088 0.3 1 230 20 20 GLU CG C 36.064 0.3 1 231 20 20 GLU N N 120.193 0.3 1 232 21 21 ARG H H 7.602 0.020 1 233 21 21 ARG HA H 3.893 0.020 1 234 21 21 ARG HB2 H 1.611 0.020 2 235 21 21 ARG HB3 H 1.482 0.020 2 236 21 21 ARG HG2 H 1.259 0.020 1 237 21 21 ARG HG3 H 1.259 0.020 1 238 21 21 ARG HD2 H 2.726 0.020 2 239 21 21 ARG HD3 H 2.703 0.020 2 240 21 21 ARG C C 179.676 0.3 1 241 21 21 ARG CA C 58.449 0.3 1 242 21 21 ARG CB C 29.853 0.3 1 243 21 21 ARG CG C 26.250 0.3 1 244 21 21 ARG CD C 43.000 0.3 1 245 21 21 ARG N N 116.076 0.3 1 246 22 22 ALA H H 7.992 0.020 1 247 22 22 ALA HA H 4.097 0.020 1 248 22 22 ALA HB H 1.388 0.020 1 249 22 22 ALA C C 180.501 0.3 1 250 22 22 ALA CA C 54.578 0.3 1 251 22 22 ALA CB C 19.232 0.3 1 252 22 22 ALA N N 122.405 0.3 1 253 23 23 LEU H H 8.825 0.020 1 254 23 23 LEU HA H 4.001 0.020 1 255 23 23 LEU HB2 H 1.904 0.020 2 256 23 23 LEU HB3 H 1.109 0.020 2 257 23 23 LEU HG H 1.872 0.020 1 258 23 23 LEU HD1 H 0.759 0.020 2 259 23 23 LEU HD2 H 0.756 0.020 2 260 23 23 LEU C C 178.878 0.3 1 261 23 23 LEU CA C 57.721 0.3 1 262 23 23 LEU CB C 39.655 0.3 1 263 23 23 LEU CG C 27.266 0.3 1 264 23 23 LEU CD1 C 26.714 0.3 1 265 23 23 LEU CD2 C 23.585 0.3 1 266 23 23 LEU N N 118.026 0.3 1 267 24 24 ALA H H 8.125 0.020 1 268 24 24 ALA HA H 4.633 0.020 1 269 24 24 ALA HB H 1.513 0.020 1 270 24 24 ALA C C 183.141 0.3 1 271 24 24 ALA CA C 54.747 0.3 1 272 24 24 ALA CB C 17.702 0.3 1 273 24 24 ALA N N 122.159 0.3 1 274 25 25 GLY H H 7.870 0.020 1 275 25 25 GLY HA2 H 3.899 0.020 2 276 25 25 GLY HA3 H 3.875 0.020 2 277 25 25 GLY C C 174.286 0.3 1 278 25 25 GLY CA C 46.421 0.3 1 279 25 25 GLY N N 106.891 0.3 1 280 26 26 ALA H H 7.285 0.020 1 281 26 26 ALA HA H 4.499 0.020 1 282 26 26 ALA HB H 1.438 0.020 1 283 26 26 ALA C C 176.953 0.3 1 284 26 26 ALA CA C 51.519 0.3 1 285 26 26 ALA CB C 18.722 0.3 1 286 26 26 ALA N N 121.819 0.3 1 287 27 27 GLY H H 7.824 0.020 1 288 27 27 GLY HA2 H 4.248 0.020 2 289 27 27 GLY HA3 H 3.739 0.020 2 290 27 27 GLY C C 173.956 0.3 1 291 27 27 GLY CA C 45.316 0.3 1 292 27 27 GLY N N 106.197 0.3 1 293 28 28 LEU H H 7.678 0.020 1 294 28 28 LEU HA H 4.575 0.020 1 295 28 28 LEU HB2 H 1.440 0.020 2 296 28 28 LEU HB3 H 1.159 0.020 2 297 28 28 LEU HG H 1.442 0.020 1 298 28 28 LEU HD1 H 0.705 0.020 2 299 28 28 LEU HD2 H 0.624 0.020 2 300 28 28 LEU C C 175.881 0.3 1 301 28 28 LEU CA C 53.643 0.3 1 302 28 28 LEU CB C 42.485 0.3 1 303 28 28 LEU CG C 27.171 0.3 1 304 28 28 LEU CD1 C 25.873 0.3 1 305 28 28 LEU CD2 C 23.585 0.3 1 306 28 28 LEU N N 120.291 0.3 1 307 29 29 THR H H 8.527 0.020 1 308 29 29 THR HA H 4.335 0.020 1 309 29 29 THR HB H 4.130 0.020 1 310 29 29 THR HG2 H 1.238 0.020 1 311 29 29 THR C C 173.186 0.3 1 312 29 29 THR CA C 62.479 0.3 1 313 29 29 THR CB C 69.465 0.3 1 314 29 29 THR CG2 C 21.544 0.3 1 315 29 29 THR N N 118.040 0.3 1 316 30 30 CYS H H 8.968 0.020 1 317 30 30 CYS HA H 5.943 0.020 1 318 30 30 CYS HB2 H 2.797 0.020 2 319 30 30 CYS HB3 H 2.423 0.020 2 320 30 30 CYS C C 173.846 0.3 1 321 30 30 CYS CA C 56.362 0.3 1 322 30 30 CYS CB C 29.480 0.3 1 323 30 30 CYS N N 128.387 0.3 1 324 31 31 THR H H 8.614 0.020 1 325 31 31 THR HA H 4.433 0.020 1 326 31 31 THR HB H 3.411 0.020 1 327 31 31 THR HG2 H 0.416 0.020 1 328 31 31 THR C C 172.609 0.3 1 329 31 31 THR CA C 61.951 0.3 1 330 31 31 THR CB C 70.567 0.3 1 331 31 31 THR CG2 C 22.424 0.3 1 332 31 31 THR N N 126.481 0.3 1 333 32 32 THR H H 8.299 0.020 1 334 32 32 THR HA H 5.330 0.020 1 335 32 32 THR HB H 3.907 0.020 1 336 32 32 THR HG2 H 1.123 0.020 1 337 32 32 THR C C 172.306 0.3 1 338 32 32 THR CA C 59.173 0.3 1 339 32 32 THR CB C 70.917 0.3 1 340 32 32 THR CG2 C 21.836 0.3 1 341 32 32 THR N N 116.418 0.3 1 342 33 33 PHE H H 8.890 0.020 1 343 33 33 PHE HA H 4.643 0.020 1 344 33 33 PHE HB2 H 3.052 0.020 2 345 33 33 PHE HB3 H 2.497 0.020 2 346 33 33 PHE HD1 H 6.832 0.020 1 347 33 33 PHE HD2 H 6.832 0.020 1 348 33 33 PHE HE1 H 6.267 0.020 1 349 33 33 PHE HE2 H 6.267 0.020 1 350 33 33 PHE HZ H 5.297 0.020 1 351 33 33 PHE C C 174.341 0.3 1 352 33 33 PHE CA C 56.532 0.3 1 353 33 33 PHE CB C 43.309 0.3 1 354 33 33 PHE CD1 C 131.153 0.3 1 355 33 33 PHE CD2 C 131.153 0.3 1 356 33 33 PHE CE1 C 130.427 0.3 1 357 33 33 PHE CE2 C 130.427 0.3 1 358 33 33 PHE CZ C 128.694 0.3 1 359 33 33 PHE N N 118.067 0.3 1 360 34 34 GLU H H 9.023 0.020 1 361 34 34 GLU HA H 4.354 0.020 1 362 34 34 GLU HB2 H 2.030 0.020 1 363 34 34 GLU HB3 H 2.030 0.020 1 364 34 34 GLU HG2 H 2.270 0.020 2 365 34 34 GLU HG3 H 2.185 0.020 2 366 34 34 GLU C C 175.414 0.3 1 367 34 34 GLU CA C 56.692 0.3 1 368 34 34 GLU CB C 31.467 0.3 1 369 34 34 GLU CG C 36.394 0.3 1 370 34 34 GLU N N 118.499 0.3 1 371 35 35 ASN H H 7.401 0.020 1 372 35 35 ASN HA H 4.781 0.020 1 373 35 35 ASN HB2 H 2.932 0.020 1 374 35 35 ASN HB3 H 2.932 0.020 1 375 35 35 ASN HD21 H 7.052 0.020 1 376 35 35 ASN HD22 H 7.789 0.020 1 377 35 35 ASN C C 175.139 0.3 1 378 35 35 ASN CA C 52.146 0.3 1 379 35 35 ASN CB C 41.323 0.3 1 380 35 35 ASN N N 109.907 0.3 1 381 35 35 ASN ND2 N 116.095 0.3 1 382 36 36 GLY H H 8.877 0.020 1 383 36 36 GLY HA2 H 3.857 0.020 2 384 36 36 GLY HA3 H 3.648 0.020 2 385 36 36 GLY C C 174.616 0.3 1 386 36 36 GLY CA C 47.016 0.3 1 387 36 36 GLY N N 106.739 0.3 1 388 37 37 ASN H H 8.366 0.020 1 389 37 37 ASN HA H 4.362 0.020 1 390 37 37 ASN HB2 H 2.822 0.020 2 391 37 37 ASN HB3 H 2.699 0.020 2 392 37 37 ASN HD21 H 6.825 0.020 1 393 37 37 ASN HD22 H 7.541 0.020 1 394 37 37 ASN C C 178.686 0.3 1 395 37 37 ASN CA C 56.532 0.3 1 396 37 37 ASN CB C 37.584 0.3 1 397 37 37 ASN N N 120.462 0.3 1 398 37 37 ASN ND2 N 112.560 0.3 1 399 38 38 GLU H H 7.990 0.020 1 400 38 38 GLU HA H 4.070 0.020 1 401 38 38 GLU HB2 H 2.275 0.020 1 402 38 38 GLU HB3 H 2.275 0.020 1 403 38 38 GLU HG2 H 2.537 0.020 2 404 38 38 GLU HG3 H 2.337 0.020 2 405 38 38 GLU C C 179.263 0.3 1 406 38 38 GLU CA C 58.632 0.3 1 407 38 38 GLU CB C 30.532 0.3 1 408 38 38 GLU CG C 36.429 0.3 1 409 38 38 GLU N N 119.360 0.3 1 410 39 39 VAL H H 6.883 0.020 1 411 39 39 VAL HA H 2.768 0.020 1 412 39 39 VAL HB H 1.777 0.020 1 413 39 39 VAL HG1 H 0.835 0.020 2 414 39 39 VAL HG2 H 0.390 0.020 2 415 39 39 VAL C C 176.431 0.3 1 416 39 39 VAL CA C 64.943 0.3 1 417 39 39 VAL CB C 31.075 0.3 1 418 39 39 VAL CG1 C 20.854 0.3 1 419 39 39 VAL CG2 C 23.303 0.3 1 420 39 39 VAL N N 119.259 0.3 1 421 40 40 LEU H H 7.692 0.020 1 422 40 40 LEU HA H 3.927 0.020 1 423 40 40 LEU HB2 H 1.784 0.020 2 424 40 40 LEU HB3 H 1.471 0.020 2 425 40 40 LEU HG H 1.443 0.020 1 426 40 40 LEU HD1 H 0.745 0.020 2 427 40 40 LEU HD2 H 0.818 0.020 2 428 40 40 LEU C C 179.538 0.3 1 429 40 40 LEU CA C 57.940 0.3 1 430 40 40 LEU CB C 41.068 0.3 1 431 40 40 LEU CG C 27.156 0.3 1 432 40 40 LEU CD1 C 22.774 0.3 1 433 40 40 LEU CD2 C 25.252 0.3 1 434 40 40 LEU N N 119.627 0.3 1 435 41 41 ALA H H 7.553 0.020 1 436 41 41 ALA HA H 4.140 0.020 1 437 41 41 ALA HB H 1.443 0.020 1 438 41 41 ALA C C 180.528 0.3 1 439 41 41 ALA CA C 54.650 0.3 1 440 41 41 ALA CB C 17.866 0.3 1 441 41 41 ALA N N 120.051 0.3 1 442 42 42 ALA H H 7.604 0.020 1 443 42 42 ALA HA H 4.199 0.020 1 444 42 42 ALA HB H 1.297 0.020 1 445 42 42 ALA C C 180.198 0.3 1 446 42 42 ALA CA C 55.032 0.3 1 447 42 42 ALA CB C 19.399 0.3 1 448 42 42 ALA N N 122.731 0.3 1 449 43 43 LEU H H 8.288 0.020 1 450 43 43 LEU HA H 5.206 0.020 1 451 43 43 LEU HB2 H 1.950 0.020 2 452 43 43 LEU HB3 H 1.664 0.020 2 453 43 43 LEU HG H 2.132 0.020 1 454 43 43 LEU HD1 H 0.802 0.020 2 455 43 43 LEU HD2 H 0.730 0.020 2 456 43 43 LEU C C 177.421 0.3 1 457 43 43 LEU CA C 55.545 0.3 1 458 43 43 LEU CB C 42.604 0.3 1 459 43 43 LEU CG C 26.884 0.3 1 460 43 43 LEU CD1 C 26.444 0.3 1 461 43 43 LEU CD2 C 24.574 0.3 1 462 43 43 LEU N N 119.131 0.3 1 463 44 44 ALA H H 7.302 0.020 1 464 44 44 ALA HA H 4.229 0.020 1 465 44 44 ALA HB H 1.539 0.020 1 466 44 44 ALA C C 178.686 0.3 1 467 44 44 ALA CA C 54.238 0.3 1 468 44 44 ALA CB C 18.516 0.3 1 469 44 44 ALA N N 119.065 0.3 1 470 45 45 SER H H 7.728 0.020 1 471 45 45 SER HA H 4.742 0.020 1 472 45 45 SER HB2 H 3.964 0.020 2 473 45 45 SER HB3 H 3.877 0.020 2 474 45 45 SER C C 173.296 0.3 1 475 45 45 SER CA C 58.656 0.3 1 476 45 45 SER CB C 65.407 0.3 1 477 45 45 SER N N 108.656 0.3 1 478 46 46 LYS H H 8.101 0.020 1 479 46 46 LYS HA H 4.586 0.020 1 480 46 46 LYS HB2 H 1.995 0.020 2 481 46 46 LYS HB3 H 1.891 0.020 2 482 46 46 LYS HG2 H 1.509 0.020 2 483 46 46 LYS HG3 H 1.450 0.020 2 484 46 46 LYS HD2 H 1.804 0.020 1 485 46 46 LYS HD3 H 1.804 0.020 1 486 46 46 LYS HE2 H 3.029 0.020 1 487 46 46 LYS HE3 H 3.029 0.020 1 488 46 46 LYS C C 172.719 0.3 1 489 46 46 LYS CA C 55.512 0.3 1 490 46 46 LYS CB C 36.225 0.3 1 491 46 46 LYS CG C 24.510 0.3 1 492 46 46 LYS CD C 29.098 0.3 1 493 46 46 LYS CE C 42.038 0.3 1 494 46 46 LYS N N 123.016 0.3 1 495 47 47 THR H H 7.677 0.020 1 496 47 47 THR HA H 4.282 0.020 1 497 47 47 THR HB H 3.614 0.020 1 498 47 47 THR HG2 H 0.772 0.020 1 499 47 47 THR CA C 57.806 0.3 1 500 47 47 THR CB C 70.594 0.3 1 501 47 47 THR CG2 C 21.264 0.3 1 502 47 47 THR N N 111.780 0.3 1 503 48 48 PRO HA H 3.905 0.020 1 504 48 48 PRO HB2 H -0.338 0.020 2 505 48 48 PRO HB3 H 1.432 0.020 2 506 48 48 PRO HG2 H 0.980 0.020 2 507 48 48 PRO HG3 H 0.687 0.020 2 508 48 48 PRO HD2 H 2.642 0.020 2 509 48 48 PRO HD3 H 1.234 0.020 2 510 48 48 PRO C C 172.966 0.3 1 511 48 48 PRO CA C 60.865 0.3 1 512 48 48 PRO CB C 30.277 0.3 1 513 48 48 PRO CG C 25.768 0.3 1 514 48 48 PRO CD C 47.860 0.3 1 515 49 49 ASP H H 8.502 0.020 1 516 49 49 ASP HA H 4.444 0.020 1 517 49 49 ASP HB2 H 2.541 0.020 1 518 49 49 ASP HB3 H 2.541 0.020 1 519 49 49 ASP C C 175.634 0.3 1 520 49 49 ASP CA C 56.447 0.3 1 521 49 49 ASP CB C 42.512 0.3 1 522 49 49 ASP N N 115.035 0.3 1 523 50 50 VAL H H 7.173 0.020 1 524 50 50 VAL HA H 4.280 0.020 1 525 50 50 VAL HB H 1.892 0.020 1 526 50 50 VAL HG1 H 0.750 0.020 2 527 50 50 VAL HG2 H 0.722 0.020 2 528 50 50 VAL C C 171.454 0.3 1 529 50 50 VAL CA C 60.562 0.3 1 530 50 50 VAL CB C 34.636 0.3 1 531 50 50 VAL CG1 C 21.417 0.3 1 532 50 50 VAL CG2 C 22.087 0.3 1 533 50 50 VAL N N 112.082 0.3 1 534 51 51 LEU H H 8.059 0.020 1 535 51 51 LEU HA H 5.319 0.020 1 536 51 51 LEU HB2 H 1.755 0.020 2 537 51 51 LEU HB3 H 1.075 0.020 2 538 51 51 LEU HG H 1.451 0.020 1 539 51 51 LEU HD1 H 0.952 0.020 2 540 51 51 LEU HD2 H 0.765 0.020 2 541 51 51 LEU C C 173.104 0.3 1 542 51 51 LEU CA C 53.218 0.3 1 543 51 51 LEU CB C 46.506 0.3 1 544 51 51 LEU CG C 27.880 0.3 1 545 51 51 LEU CD1 C 25.716 0.3 1 546 51 51 LEU CD2 C 26.603 0.3 1 547 51 51 LEU N N 128.247 0.3 1 548 52 52 LEU H H 9.242 0.020 1 549 52 52 LEU HA H 5.501 0.020 1 550 52 52 LEU HB2 H 1.706 0.020 2 551 52 52 LEU HB3 H 1.471 0.020 2 552 52 52 LEU HG H 1.521 0.020 1 553 52 52 LEU HD1 H 0.721 0.020 2 554 52 52 LEU HD2 H 0.626 0.020 2 555 52 52 LEU C C 175.414 0.3 1 556 52 52 LEU CA C 54.323 0.3 1 557 52 52 LEU CB C 44.521 0.3 1 558 52 52 LEU CG C 29.274 0.3 1 559 52 52 LEU CD1 C 25.649 0.3 1 560 52 52 LEU CD2 C 26.291 0.3 1 561 52 52 LEU N N 128.407 0.3 1 562 53 53 SER H H 8.695 0.020 1 563 53 53 SER HA H 5.595 0.020 1 564 53 53 SER HB2 H 3.321 0.020 2 565 53 53 SER HB3 H 3.257 0.020 2 566 53 53 SER HG H 3.968 0.020 1 567 53 53 SER C C 174.644 0.3 1 568 53 53 SER CA C 55.954 0.3 1 569 53 53 SER CB C 66.473 0.3 1 570 53 53 SER N N 114.946 0.3 1 571 54 54 ASP H H 7.886 0.020 1 572 54 54 ASP HA H 5.325 0.020 1 573 54 54 ASP HB2 H 2.866 0.020 1 574 54 54 ASP HB3 H 2.866 0.020 1 575 54 54 ASP C C 176.816 0.3 1 576 54 54 ASP CA C 54.493 0.3 1 577 54 54 ASP CB C 42.328 0.3 1 578 54 54 ASP N N 128.341 0.3 1 579 55 55 ILE H H 8.722 0.020 1 580 55 55 ILE HA H 4.185 0.020 1 581 55 55 ILE HB H 1.876 0.020 1 582 55 55 ILE HG12 H 1.403 0.020 2 583 55 55 ILE HG13 H 1.220 0.020 2 584 55 55 ILE HG2 H 0.997 0.020 1 585 55 55 ILE HD1 H 0.860 0.020 1 586 55 55 ILE C C 175.084 0.3 1 587 55 55 ILE CA C 61.542 0.3 1 588 55 55 ILE CB C 39.029 0.3 1 589 55 55 ILE CG1 C 28.369 0.3 1 590 55 55 ILE CG2 C 18.352 0.3 1 591 55 55 ILE CD1 C 14.406 0.3 1 592 55 55 ILE N N 121.229 0.3 1 593 56 56 ARG H H 8.499 0.020 1 594 56 56 ARG HA H 4.505 0.020 1 595 56 56 ARG HB2 H 1.893 0.020 2 596 56 56 ARG HB3 H 1.785 0.020 2 597 56 56 ARG HG2 H 1.657 0.020 2 598 56 56 ARG HG3 H 1.547 0.020 2 599 56 56 ARG HD2 H 3.244 0.020 2 600 56 56 ARG HD3 H 3.197 0.020 2 601 56 56 ARG C C 175.661 0.3 1 602 56 56 ARG CA C 55.441 0.3 1 603 56 56 ARG CB C 30.362 0.3 1 604 56 56 ARG CG C 27.248 0.3 1 605 56 56 ARG CD C 43.139 0.3 1 606 56 56 ARG N N 124.188 0.3 1 607 57 57 MET H H 7.956 0.020 1 608 57 57 MET HA H 4.821 0.020 1 609 57 57 MET HB2 H 1.919 0.020 1 610 57 57 MET HB3 H 1.919 0.020 1 611 57 57 MET HG2 H 2.566 0.020 2 612 57 57 MET HG3 H 2.420 0.020 2 613 57 57 MET HE H 1.931 0.020 1 614 57 57 MET CA C 53.132 0.3 1 615 57 57 MET CB C 33.445 0.3 1 616 57 57 MET CG C 32.198 0.3 1 617 57 57 MET CE C 17.084 0.3 1 618 57 57 MET N N 122.581 0.3 1 619 58 58 PRO HA H 4.393 0.020 1 620 58 58 PRO HB2 H 2.288 0.020 1 621 58 58 PRO HB3 H 2.288 0.020 1 622 58 58 PRO HG2 H 2.148 0.020 2 623 58 58 PRO HG3 H 2.016 0.020 2 624 58 58 PRO HD2 H 3.853 0.020 2 625 58 58 PRO HD3 H 3.764 0.020 2 626 58 58 PRO C C 177.806 0.3 1 627 58 58 PRO CA C 63.499 0.3 1 628 58 58 PRO CB C 31.807 0.3 1 629 58 58 PRO CG C 27.678 0.3 1 630 58 58 PRO CD C 50.801 0.3 1 631 59 59 GLY H H 8.653 0.020 1 632 59 59 GLY HA2 H 4.046 0.020 2 633 59 59 GLY HA3 H 3.754 0.020 2 634 59 59 GLY C C 173.626 0.3 1 635 59 59 GLY CA C 45.590 0.3 1 636 59 59 GLY N N 111.082 0.3 1 637 60 60 MET H H 7.968 0.020 1 638 60 60 MET HA H 4.525 0.020 1 639 60 60 MET HB2 H 1.974 0.020 1 640 60 60 MET HB3 H 1.974 0.020 1 641 60 60 MET HG2 H 2.378 0.020 2 642 60 60 MET HG3 H 2.319 0.020 2 643 60 60 MET HE H 2.081 0.020 1 644 60 60 MET C C 173.956 0.3 1 645 60 60 MET CA C 55.047 0.3 1 646 60 60 MET CB C 34.506 0.3 1 647 60 60 MET CG C 30.977 0.3 1 648 60 60 MET CE C 16.761 0.3 1 649 60 60 MET N N 120.052 0.3 1 650 61 61 ASP H H 8.379 0.020 1 651 61 61 ASP HA H 4.704 0.020 1 652 61 61 ASP HB2 H 2.860 0.020 2 653 61 61 ASP HB3 H 2.783 0.020 2 654 61 61 ASP C C 176.761 0.3 1 655 61 61 ASP CA C 53.729 0.3 1 656 61 61 ASP CB C 41.069 0.3 1 657 61 61 ASP N N 121.306 0.3 1 658 62 62 GLY H H 8.707 0.020 1 659 62 62 GLY HA2 H 4.078 0.020 2 660 62 62 GLY HA3 H 3.794 0.020 2 661 62 62 GLY C C 175.194 0.3 1 662 62 62 GLY CA C 47.101 0.3 1 663 62 62 GLY N N 110.874 0.3 1 664 63 63 LEU H H 8.045 0.020 1 665 63 63 LEU HA H 4.177 0.020 1 666 63 63 LEU HB2 H 1.735 0.020 2 667 63 63 LEU HB3 H 1.683 0.020 2 668 63 63 LEU HG H 1.623 0.020 1 669 63 63 LEU HD1 H 0.885 0.020 2 670 63 63 LEU HD2 H 0.837 0.020 2 671 63 63 LEU C C 178.356 0.3 1 672 63 63 LEU CA C 56.878 0.3 1 673 63 63 LEU CB C 41.238 0.3 1 674 63 63 LEU CG C 27.130 0.3 1 675 63 63 LEU CD1 C 24.408 0.3 1 676 63 63 LEU CD2 C 24.007 0.3 1 677 63 63 LEU N N 121.299 0.3 1 678 64 64 ALA H H 7.859 0.020 1 679 64 64 ALA HA H 4.062 0.020 1 680 64 64 ALA HB H 1.470 0.020 1 681 64 64 ALA C C 180.556 0.3 1 682 64 64 ALA CA C 54.615 0.3 1 683 64 64 ALA CB C 18.000 0.3 1 684 64 64 ALA N N 122.741 0.3 1 685 65 65 LEU H H 8.022 0.020 1 686 65 65 LEU HA H 4.062 0.020 1 687 65 65 LEU HB2 H 1.845 0.020 2 688 65 65 LEU HB3 H 1.508 0.020 2 689 65 65 LEU HG H 1.499 0.020 1 690 65 65 LEU HD1 H 0.830 0.020 2 691 65 65 LEU HD2 H 0.851 0.020 2 692 65 65 LEU C C 178.191 0.3 1 693 65 65 LEU CA C 58.019 0.3 1 694 65 65 LEU CB C 41.238 0.3 1 695 65 65 LEU CG C 27.129 0.3 1 696 65 65 LEU CD1 C 25.532 0.3 1 697 65 65 LEU CD2 C 23.878 0.3 1 698 65 65 LEU N N 120.287 0.3 1 699 66 66 LEU H H 8.101 0.020 1 700 66 66 LEU HA H 3.858 0.020 1 701 66 66 LEU HB2 H 1.682 0.020 1 702 66 66 LEU HB3 H 1.682 0.020 1 703 66 66 LEU HG H 1.677 0.020 1 704 66 66 LEU HD1 H 0.680 0.020 2 705 66 66 LEU HD2 H 0.681 0.020 2 706 66 66 LEU C C 178.631 0.3 1 707 66 66 LEU CA C 58.346 0.3 1 708 66 66 LEU CB C 41.238 0.3 1 709 66 66 LEU CG C 26.802 0.3 1 710 66 66 LEU CD1 C 24.695 0.3 1 711 66 66 LEU CD2 C 24.574 0.3 1 712 66 66 LEU N N 118.738 0.3 1 713 67 67 LYS H H 8.010 0.020 1 714 67 67 LYS HA H 3.982 0.020 1 715 67 67 LYS HB2 H 1.936 0.020 2 716 67 67 LYS HB3 H 1.896 0.020 2 717 67 67 LYS HG2 H 1.630 0.020 2 718 67 67 LYS HG3 H 1.391 0.020 2 719 67 67 LYS HD2 H 1.653 0.020 1 720 67 67 LYS HD3 H 1.653 0.020 1 721 67 67 LYS HE2 H 2.904 0.020 2 722 67 67 LYS HE3 H 2.879 0.020 2 723 67 67 LYS C C 179.263 0.3 1 724 67 67 LYS CA C 59.797 0.3 1 725 67 67 LYS CB C 32.207 0.3 1 726 67 67 LYS CG C 25.503 0.3 1 727 67 67 LYS CD C 29.374 0.3 1 728 67 67 LYS CE C 41.908 0.3 1 729 67 67 LYS N N 117.842 0.3 1 730 68 68 GLN H H 7.809 0.020 1 731 68 68 GLN HA H 4.056 0.020 1 732 68 68 GLN HB2 H 2.260 0.020 2 733 68 68 GLN HB3 H 2.120 0.020 2 734 68 68 GLN HG2 H 2.452 0.020 2 735 68 68 GLN HG3 H 2.339 0.020 2 736 68 68 GLN HE21 H 6.697 0.020 1 737 68 68 GLN HE22 H 7.152 0.020 1 738 68 68 GLN C C 179.071 0.3 1 739 68 68 GLN CA C 59.073 0.3 1 740 68 68 GLN CB C 28.611 0.3 1 741 68 68 GLN CG C 34.229 0.3 1 742 68 68 GLN N N 118.875 0.3 1 743 68 68 GLN NE2 N 110.287 0.3 1 744 69 69 ILE H H 8.481 0.020 1 745 69 69 ILE HA H 3.530 0.020 1 746 69 69 ILE HB H 1.935 0.020 1 747 69 69 ILE HG12 H 1.773 0.020 2 748 69 69 ILE HG13 H 0.889 0.020 2 749 69 69 ILE HG2 H 0.801 0.020 1 750 69 69 ILE HD1 H 0.640 0.020 1 751 69 69 ILE C C 177.421 0.3 1 752 69 69 ILE CA C 65.878 0.3 1 753 69 69 ILE CB C 37.584 0.3 1 754 69 69 ILE CG1 C 29.200 0.3 1 755 69 69 ILE CG2 C 17.090 0.3 1 756 69 69 ILE CD1 C 13.548 0.3 1 757 69 69 ILE N N 120.377 0.3 1 758 70 70 LYS H H 8.220 0.020 1 759 70 70 LYS HA H 3.960 0.020 1 760 70 70 LYS HB2 H 1.954 0.020 2 761 70 70 LYS HB3 H 1.839 0.020 2 762 70 70 LYS HG2 H 1.560 0.020 1 763 70 70 LYS HG3 H 1.560 0.020 1 764 70 70 LYS HD2 H 1.797 0.020 2 765 70 70 LYS HD3 H 1.731 0.020 2 766 70 70 LYS HE2 H 2.977 0.020 1 767 70 70 LYS HE3 H 2.977 0.020 1 768 70 70 LYS C C 178.053 0.3 1 769 70 70 LYS CA C 57.088 0.3 1 770 70 70 LYS CB C 31.212 0.3 1 771 70 70 LYS CG C 24.160 0.3 1 772 70 70 LYS CD C 27.829 0.3 1 773 70 70 LYS CE C 41.988 0.3 1 774 70 70 LYS N N 117.873 0.3 1 775 71 71 GLN H H 7.601 0.020 1 776 71 71 GLN HA H 3.992 0.020 1 777 71 71 GLN HB2 H 2.160 0.020 2 778 71 71 GLN HB3 H 2.073 0.020 2 779 71 71 GLN HG2 H 2.494 0.020 2 780 71 71 GLN HG3 H 2.339 0.020 2 781 71 71 GLN HE21 H 6.724 0.020 1 782 71 71 GLN HE22 H 7.361 0.020 1 783 71 71 GLN C C 177.366 0.3 1 784 71 71 GLN CA C 58.190 0.3 1 785 71 71 GLN CB C 28.665 0.3 1 786 71 71 GLN CG C 34.053 0.3 1 787 71 71 GLN N N 116.315 0.3 1 788 71 71 GLN NE2 N 111.749 0.3 1 789 72 72 ARG H H 7.301 0.020 1 790 72 72 ARG HA H 4.030 0.020 1 791 72 72 ARG HB2 H 1.617 0.020 2 792 72 72 ARG HB3 H 1.509 0.020 2 793 72 72 ARG HG2 H 1.539 0.020 2 794 72 72 ARG HG3 H 1.417 0.020 2 795 72 72 ARG HD2 H 3.080 0.020 2 796 72 72 ARG HD3 H 3.027 0.020 2 797 72 72 ARG C C 175.826 0.3 1 798 72 72 ARG CA C 57.222 0.3 1 799 72 72 ARG CB C 31.802 0.3 1 800 72 72 ARG CG C 27.154 0.3 1 801 72 72 ARG CD C 43.298 0.3 1 802 72 72 ARG N N 116.530 0.3 1 803 73 73 HIS H H 8.331 0.020 1 804 73 73 HIS HA H 4.960 0.020 1 805 73 73 HIS HB2 H 2.912 0.020 1 806 73 73 HIS HB3 H 2.912 0.020 1 807 73 73 HIS HD2 H 6.650 0.020 1 808 73 73 HIS HE1 H 7.704 0.020 1 809 73 73 HIS CA C 53.218 0.3 1 810 73 73 HIS CB C 30.562 0.3 1 811 73 73 HIS CD2 C 121.530 0.3 1 812 73 73 HIS CE1 C 139.081 0.3 1 813 73 73 HIS N N 116.755 0.3 1 814 74 74 PRO HA H 4.499 0.020 1 815 74 74 PRO HB2 H 1.910 0.020 2 816 74 74 PRO HB3 H 2.423 0.020 2 817 74 74 PRO HG2 H 2.014 0.020 2 818 74 74 PRO HG3 H 1.914 0.020 2 819 74 74 PRO HD2 H 3.596 0.020 2 820 74 74 PRO HD3 H 3.243 0.020 2 821 74 74 PRO C C 178.466 0.3 1 822 74 74 PRO CA C 65.113 0.3 1 823 74 74 PRO CB C 32.095 0.3 1 824 74 74 PRO CG C 27.152 0.3 1 825 74 74 PRO CD C 50.028 0.3 1 826 75 75 MET H H 8.623 0.020 1 827 75 75 MET HA H 4.567 0.020 1 828 75 75 MET HB2 H 2.224 0.020 2 829 75 75 MET HB3 H 1.962 0.020 2 830 75 75 MET HG2 H 2.669 0.020 2 831 75 75 MET HG3 H 2.433 0.020 2 832 75 75 MET HE H 1.947 0.020 1 833 75 75 MET C C 176.046 0.3 1 834 75 75 MET CA C 54.266 0.3 1 835 75 75 MET CB C 31.288 0.3 1 836 75 75 MET CG C 32.586 0.3 1 837 75 75 MET CE C 16.608 0.3 1 838 75 75 MET N N 114.814 0.3 1 839 76 76 LEU H H 7.337 0.020 1 840 76 76 LEU HA H 4.305 0.020 1 841 76 76 LEU HB2 H 1.903 0.020 2 842 76 76 LEU HB3 H 1.236 0.020 2 843 76 76 LEU HG H 1.245 0.020 1 844 76 76 LEU HD1 H 0.391 0.020 2 845 76 76 LEU HD2 H 0.409 0.020 2 846 76 76 LEU CA C 53.112 0.3 1 847 76 76 LEU CB C 43.685 0.3 1 848 76 76 LEU CG C 26.316 0.3 1 849 76 76 LEU CD1 C 24.483 0.3 1 850 76 76 LEU CD2 C 25.734 0.3 1 851 76 76 LEU N N 125.533 0.3 1 852 77 77 PRO HA H 4.446 0.020 1 853 77 77 PRO HB2 H 1.515 0.020 2 854 77 77 PRO HB3 H 1.845 0.020 2 855 77 77 PRO HG2 H 2.111 0.020 2 856 77 77 PRO HG3 H 1.679 0.020 2 857 77 77 PRO HD2 H 4.075 0.020 2 858 77 77 PRO HD3 H 3.871 0.020 2 859 77 77 PRO C C 174.974 0.3 1 860 77 77 PRO CA C 62.827 0.3 1 861 77 77 PRO CB C 31.722 0.3 1 862 77 77 PRO CG C 27.880 0.3 1 863 77 77 PRO CD C 51.347 0.3 1 864 78 78 VAL H H 8.317 0.020 1 865 78 78 VAL HA H 5.024 0.020 1 866 78 78 VAL HB H 1.930 0.020 1 867 78 78 VAL HG1 H 0.757 0.020 2 868 78 78 VAL HG2 H 0.914 0.020 2 869 78 78 VAL C C 175.441 0.3 1 870 78 78 VAL CA C 60.193 0.3 1 871 78 78 VAL CB C 34.294 0.3 1 872 78 78 VAL CG1 C 21.290 0.3 1 873 78 78 VAL CG2 C 21.429 0.3 1 874 78 78 VAL N N 123.779 0.3 1 875 79 79 ILE H H 9.292 0.020 1 876 79 79 ILE HA H 4.481 0.020 1 877 79 79 ILE HB H 1.604 0.020 1 878 79 79 ILE HG12 H 1.474 0.020 2 879 79 79 ILE HG13 H 0.837 0.020 2 880 79 79 ILE HG2 H 0.548 0.020 1 881 79 79 ILE HD1 H 0.638 0.020 1 882 79 79 ILE C C 174.479 0.3 1 883 79 79 ILE CA C 59.522 0.3 1 884 79 79 ILE CB C 39.963 0.3 1 885 79 79 ILE CG1 C 28.541 0.3 1 886 79 79 ILE CG2 C 18.260 0.3 1 887 79 79 ILE CD1 C 14.424 0.3 1 888 79 79 ILE N N 128.334 0.3 1 889 80 80 ILE H H 7.938 0.020 1 890 80 80 ILE HA H 4.859 0.020 1 891 80 80 ILE HB H 1.720 0.020 1 892 80 80 ILE HG12 H 1.226 0.020 1 893 80 80 ILE HG13 H 1.226 0.020 1 894 80 80 ILE HG2 H 0.792 0.020 1 895 80 80 ILE HD1 H 0.453 0.020 1 896 80 80 ILE C C 175.029 0.3 1 897 80 80 ILE CA C 58.157 0.3 1 898 80 80 ILE CB C 37.944 0.3 1 899 80 80 ILE CG1 C 27.277 0.3 1 900 80 80 ILE CG2 C 17.840 0.3 1 901 80 80 ILE CD1 C 11.347 0.3 1 902 80 80 ILE N N 127.023 0.3 1 903 81 81 MET H H 8.801 0.020 1 904 81 81 MET HA H 5.521 0.020 1 905 81 81 MET HB2 H 1.990 0.020 2 906 81 81 MET HB3 H 1.845 0.020 2 907 81 81 MET HG2 H 2.437 0.020 2 908 81 81 MET HG3 H 2.302 0.020 2 909 81 81 MET HE H 2.002 0.020 1 910 81 81 MET C C 174.534 0.3 1 911 81 81 MET CA C 53.513 0.3 1 912 81 81 MET CB C 35.483 0.3 1 913 81 81 MET CG C 31.848 0.3 1 914 81 81 MET CE C 17.434 0.3 1 915 81 81 MET N N 127.255 0.3 1 916 82 82 THR H H 7.623 0.020 1 917 82 82 THR HA H 4.914 0.020 1 918 82 82 THR HB H 3.989 0.020 1 919 82 82 THR HG2 H 1.012 0.020 1 920 82 82 THR C C 172.581 0.3 1 921 82 82 THR CA C 59.561 0.3 1 922 82 82 THR CB C 69.989 0.3 1 923 82 82 THR CG2 C 19.562 0.3 1 924 82 82 THR N N 112.857 0.3 1 925 83 83 ALA H H 9.149 0.020 1 926 83 83 ALA HA H 4.708 0.020 1 927 83 83 ALA HB H 1.540 0.020 1 928 83 83 ALA CA C 52.538 0.3 1 929 83 83 ALA CB C 19.147 0.3 1 930 83 83 ALA N N 129.541 0.3 1 931 84 84 HIS HA H 4.272 0.020 1 932 84 84 HIS HB2 H 3.244 0.020 2 933 84 84 HIS HB3 H 3.205 0.020 2 934 84 84 HIS HD2 H 7.126 0.020 1 935 84 84 HIS HE1 H 7.915 0.020 1 936 84 84 HIS CA C 59.700 0.3 1 937 84 84 HIS CB C 30.018 0.3 1 938 84 84 HIS CD2 C 119.609 0.3 1 939 84 84 HIS CE1 C 138.128 0.3 1 940 85 85 SER H H 8.224 0.020 1 941 85 85 SER HA H 4.198 0.020 1 942 85 85 SER HB2 H 3.948 0.020 2 943 85 85 SER HB3 H 3.860 0.020 2 944 85 85 SER C C 174.506 0.3 1 945 85 85 SER CA C 59.823 0.3 1 946 85 85 SER CB C 62.693 0.3 1 947 85 85 SER N N 112.633 0.3 1 948 86 86 ASP H H 7.608 0.020 1 949 86 86 ASP HA H 4.936 0.020 1 950 86 86 ASP HB2 H 2.940 0.020 2 951 86 86 ASP HB3 H 2.595 0.020 2 952 86 86 ASP C C 175.881 0.3 1 953 86 86 ASP CA C 53.934 0.3 1 954 86 86 ASP CB C 42.003 0.3 1 955 86 86 ASP N N 120.886 0.3 1 956 87 87 LEU H H 7.498 0.020 1 957 87 87 LEU HA H 3.919 0.020 1 958 87 87 LEU HB2 H 1.631 0.020 2 959 87 87 LEU HB3 H 1.558 0.020 2 960 87 87 LEU HG H 1.560 0.020 1 961 87 87 LEU HD1 H 0.771 0.020 2 962 87 87 LEU HD2 H 0.730 0.020 2 963 87 87 LEU C C 177.586 0.3 1 964 87 87 LEU CA C 57.837 0.3 1 965 87 87 LEU CB C 42.315 0.3 1 966 87 87 LEU CG C 26.800 0.3 1 967 87 87 LEU CD1 C 24.442 0.3 1 968 87 87 LEU CD2 C 24.261 0.3 1 969 87 87 LEU N N 121.913 0.3 1 970 88 88 ASP H H 8.322 0.020 1 971 88 88 ASP HA H 4.272 0.020 1 972 88 88 ASP HB2 H 2.577 0.020 1 973 88 88 ASP HB3 H 2.577 0.020 1 974 88 88 ASP C C 178.246 0.3 1 975 88 88 ASP CA C 56.810 0.3 1 976 88 88 ASP CB C 40.134 0.3 1 977 88 88 ASP N N 117.621 0.3 1 978 89 89 ALA H H 7.838 0.020 1 979 89 89 ALA HA H 4.094 0.020 1 980 89 89 ALA HB H 1.412 0.020 1 981 89 89 ALA C C 179.346 0.3 1 982 89 89 ALA CA C 54.153 0.3 1 983 89 89 ALA CB C 18.261 0.3 1 984 89 89 ALA N N 122.874 0.3 1 985 90 90 ALA H H 7.896 0.020 1 986 90 90 ALA HA H 3.933 0.020 1 987 90 90 ALA HB H 1.319 0.020 1 988 90 90 ALA C C 178.686 0.3 1 989 90 90 ALA CA C 54.663 0.3 1 990 90 90 ALA CB C 18.382 0.3 1 991 90 90 ALA N N 121.673 0.3 1 992 91 91 VAL H H 8.098 0.020 1 993 91 91 VAL HA H 3.612 0.020 1 994 91 91 VAL HB H 1.979 0.020 1 995 91 91 VAL HG1 H 0.814 0.020 2 996 91 91 VAL HG2 H 0.637 0.020 2 997 91 91 VAL C C 178.411 0.3 1 998 91 91 VAL CA C 65.181 0.3 1 999 91 91 VAL CB C 31.637 0.3 1 1000 91 91 VAL CG1 C 20.996 0.3 1 1001 91 91 VAL CG2 C 21.412 0.3 1 1002 91 91 VAL N N 117.749 0.3 1 1003 92 92 SER H H 7.825 0.020 1 1004 92 92 SER HA H 4.231 0.020 1 1005 92 92 SER HB2 H 3.926 0.020 2 1006 92 92 SER HB3 H 3.858 0.020 2 1007 92 92 SER C C 175.826 0.3 1 1008 92 92 SER CA C 60.649 0.3 1 1009 92 92 SER CB C 63.063 0.3 1 1010 92 92 SER N N 114.942 0.3 1 1011 93 93 ALA H H 7.861 0.020 1 1012 93 93 ALA HA H 4.057 0.020 1 1013 93 93 ALA HB H 1.322 0.020 1 1014 93 93 ALA C C 178.906 0.3 1 1015 93 93 ALA CA C 54.317 0.3 1 1016 93 93 ALA CB C 18.297 0.3 1 1017 93 93 ALA N N 122.580 0.3 1 1018 94 94 TYR H H 8.150 0.020 1 1019 94 94 TYR HA H 4.492 0.020 1 1020 94 94 TYR HB2 H 3.196 0.020 2 1021 94 94 TYR HB3 H 2.999 0.020 2 1022 94 94 TYR HD1 H 7.039 0.020 1 1023 94 94 TYR HD2 H 7.039 0.020 1 1024 94 94 TYR HE1 H 6.671 0.020 1 1025 94 94 TYR HE2 H 6.671 0.020 1 1026 94 94 TYR C C 177.393 0.3 1 1027 94 94 TYR CA C 59.251 0.3 1 1028 94 94 TYR CB C 38.434 0.3 1 1029 94 94 TYR CD1 C 132.874 0.3 1 1030 94 94 TYR CD2 C 132.874 0.3 1 1031 94 94 TYR CE1 C 118.133 0.3 1 1032 94 94 TYR CE2 C 118.133 0.3 1 1033 94 94 TYR N N 118.447 0.3 1 1034 95 95 GLN H H 8.271 0.020 1 1035 95 95 GLN HA H 4.043 0.020 1 1036 95 95 GLN HB2 H 2.160 0.020 2 1037 95 95 GLN HB3 H 2.132 0.020 2 1038 95 95 GLN HG2 H 2.382 0.020 1 1039 95 95 GLN HG3 H 2.382 0.020 1 1040 95 95 GLN HE21 H 6.740 0.020 1 1041 95 95 GLN HE22 H 7.346 0.020 1 1042 95 95 GLN C C 176.981 0.3 1 1043 95 95 GLN CA C 57.466 0.3 1 1044 95 95 GLN CB C 28.089 0.3 1 1045 95 95 GLN CG C 33.832 0.3 1 1046 95 95 GLN N N 119.787 0.3 1 1047 95 95 GLN NE2 N 111.108 0.3 1 1048 96 96 GLN H H 7.944 0.020 1 1049 96 96 GLN HA H 4.345 0.020 1 1050 96 96 GLN HB2 H 2.279 0.020 2 1051 96 96 GLN HB3 H 1.939 0.020 2 1052 96 96 GLN HG2 H 2.402 0.020 2 1053 96 96 GLN HG3 H 2.355 0.020 2 1054 96 96 GLN HE21 H 6.754 0.020 1 1055 96 96 GLN HE22 H 7.354 0.020 1 1056 96 96 GLN C C 175.854 0.3 1 1057 96 96 GLN CA C 56.171 0.3 1 1058 96 96 GLN CB C 28.475 0.3 1 1059 96 96 GLN CG C 34.011 0.3 1 1060 96 96 GLN N N 117.878 0.3 1 1061 96 96 GLN NE2 N 111.218 0.3 1 1062 97 97 GLY H H 7.949 0.020 1 1063 97 97 GLY HA2 H 3.959 0.020 2 1064 97 97 GLY HA3 H 3.815 0.020 2 1065 97 97 GLY C C 174.231 0.3 1 1066 97 97 GLY CA C 45.486 0.3 1 1067 97 97 GLY N N 106.670 0.3 1 1068 98 98 ALA H H 7.808 0.020 1 1069 98 98 ALA HA H 4.375 0.020 1 1070 98 98 ALA HB H 1.151 0.020 1 1071 98 98 ALA C C 175.991 0.3 1 1072 98 98 ALA CA C 52.168 0.3 1 1073 98 98 ALA CB C 18.969 0.3 1 1074 98 98 ALA N N 122.898 0.3 1 1075 99 99 PHE H H 7.704 0.020 1 1076 99 99 PHE HA H 4.350 0.020 1 1077 99 99 PHE HB2 H 3.117 0.020 2 1078 99 99 PHE HB3 H 2.612 0.020 2 1079 99 99 PHE HD1 H 7.093 0.020 1 1080 99 99 PHE HD2 H 7.093 0.020 1 1081 99 99 PHE HE1 H 7.031 0.020 1 1082 99 99 PHE HE2 H 7.031 0.020 1 1083 99 99 PHE HZ H 6.938 0.020 1 1084 99 99 PHE CA C 59.456 0.3 1 1085 99 99 PHE CB C 40.440 0.3 1 1086 99 99 PHE CD1 C 131.621 0.3 1 1087 99 99 PHE CD2 C 131.621 0.3 1 1088 99 99 PHE CE1 C 130.985 0.3 1 1089 99 99 PHE CE2 C 130.985 0.3 1 1090 99 99 PHE CZ C 129.384 0.3 1 1091 99 99 PHE N N 123.484 0.3 1 1092 100 100 ASP HA H 4.504 0.020 1 1093 100 100 ASP HB2 H 2.490 0.020 2 1094 100 100 ASP HB3 H 2.345 0.020 2 1095 100 100 ASP CA C 52.482 0.3 1 1096 100 100 ASP CB C 44.200 0.3 1 1097 101 101 TYR H H 9.546 0.020 1 1098 101 101 TYR HA H 5.448 0.020 1 1099 101 101 TYR HB2 H 2.723 0.020 2 1100 101 101 TYR HB3 H 2.628 0.020 2 1101 101 101 TYR HD1 H 6.749 0.020 1 1102 101 101 TYR HD2 H 6.749 0.020 1 1103 101 101 TYR HE1 H 6.576 0.020 1 1104 101 101 TYR HE2 H 6.576 0.020 1 1105 101 101 TYR C C 173.159 0.3 1 1106 101 101 TYR CA C 55.987 0.3 1 1107 101 101 TYR CB C 41.898 0.3 1 1108 101 101 TYR CD1 C 132.700 0.3 1 1109 101 101 TYR CD2 C 132.700 0.3 1 1110 101 101 TYR CE1 C 117.900 0.3 1 1111 101 101 TYR CE2 C 117.900 0.3 1 1112 101 101 TYR N N 118.148 0.3 1 1113 102 102 LEU H H 8.901 0.020 1 1114 102 102 LEU HA H 4.720 0.020 1 1115 102 102 LEU HB2 H 1.458 0.020 2 1116 102 102 LEU HB3 H 0.797 0.020 2 1117 102 102 LEU HG H 1.263 0.020 1 1118 102 102 LEU HD1 H 0.580 0.020 2 1119 102 102 LEU HD2 H 0.071 0.020 2 1120 102 102 LEU CA C 50.499 0.3 1 1121 102 102 LEU CB C 45.061 0.3 1 1122 102 102 LEU CG C 26.113 0.3 1 1123 102 102 LEU CD1 C 22.510 0.3 1 1124 102 102 LEU CD2 C 25.020 0.3 1 1125 102 102 LEU N N 124.100 0.3 1 1126 103 103 PRO HA H 4.893 0.020 1 1127 103 103 PRO HB2 H 1.796 0.020 2 1128 103 103 PRO HB3 H 2.041 0.020 2 1129 103 103 PRO HG2 H 2.181 0.020 2 1130 103 103 PRO HG3 H 1.799 0.020 2 1131 103 103 PRO HD2 H 3.714 0.020 2 1132 103 103 PRO HD3 H 3.548 0.020 2 1133 103 103 PRO C C 175.524 0.3 1 1134 103 103 PRO CA C 61.885 0.3 1 1135 103 103 PRO CB C 31.807 0.3 1 1136 103 103 PRO CG C 27.538 0.3 1 1137 103 103 PRO CD C 50.511 0.3 1 1138 104 104 LYS H H 8.279 0.020 1 1139 104 104 LYS HA H 4.513 0.020 1 1140 104 104 LYS HB2 H 1.746 0.020 2 1141 104 104 LYS HB3 H 1.491 0.020 2 1142 104 104 LYS HG2 H 1.525 0.020 2 1143 104 104 LYS HG3 H 1.395 0.020 2 1144 104 104 LYS HD2 H 1.824 0.020 2 1145 104 104 LYS HD3 H 1.603 0.020 2 1146 104 104 LYS HE2 H 2.933 0.020 2 1147 104 104 LYS HE3 H 2.728 0.020 2 1148 104 104 LYS CA C 53.218 0.3 1 1149 104 104 LYS CB C 34.744 0.3 1 1150 104 104 LYS CG C 25.669 0.3 1 1151 104 104 LYS CD C 30.993 0.3 1 1152 104 104 LYS CE C 41.402 0.3 1 1153 104 104 LYS N N 118.848 0.3 1 1154 105 105 PRO HA H 4.299 0.020 1 1155 105 105 PRO HB2 H 1.939 0.020 2 1156 105 105 PRO HB3 H 2.215 0.020 2 1157 105 105 PRO HG2 H 1.880 0.020 1 1158 105 105 PRO HG3 H 1.880 0.020 1 1159 105 105 PRO HD2 H 3.640 0.020 2 1160 105 105 PRO HD3 H 3.447 0.020 2 1161 105 105 PRO C C 175.001 0.3 1 1162 105 105 PRO CA C 62.394 0.3 1 1163 105 105 PRO CB C 34.095 0.3 1 1164 105 105 PRO CG C 24.822 0.3 1 1165 105 105 PRO CD C 50.242 0.3 1 1166 106 106 PHE H H 7.457 0.020 1 1167 106 106 PHE HA H 5.170 0.020 1 1168 106 106 PHE HB2 H 3.463 0.020 2 1169 106 106 PHE HB3 H 3.065 0.020 2 1170 106 106 PHE HD1 H 6.980 0.020 1 1171 106 106 PHE HD2 H 6.980 0.020 1 1172 106 106 PHE HE1 H 7.120 0.020 1 1173 106 106 PHE HE2 H 7.120 0.020 1 1174 106 106 PHE HZ H 7.093 0.020 1 1175 106 106 PHE C C 175.221 0.3 1 1176 106 106 PHE CA C 53.435 0.3 1 1177 106 106 PHE CB C 40.400 0.3 1 1178 106 106 PHE CD1 C 133.624 0.3 1 1179 106 106 PHE CD2 C 133.624 0.3 1 1180 106 106 PHE CE1 C 130.331 0.3 1 1181 106 106 PHE CE2 C 130.331 0.3 1 1182 106 106 PHE CZ C 128.575 0.3 1 1183 106 106 PHE N N 116.607 0.3 1 1184 107 107 ASP H H 9.022 0.020 1 1185 107 107 ASP HA H 4.832 0.020 1 1186 107 107 ASP HB2 H 2.794 0.020 2 1187 107 107 ASP HB3 H 2.660 0.020 2 1188 107 107 ASP C C 177.778 0.3 1 1189 107 107 ASP CA C 53.242 0.3 1 1190 107 107 ASP CB C 42.597 0.3 1 1191 107 107 ASP N N 122.214 0.3 1 1192 108 108 ILE H H 8.860 0.020 1 1193 108 108 ILE HA H 3.965 0.020 1 1194 108 108 ILE HB H 1.958 0.020 1 1195 108 108 ILE HG12 H 1.459 0.020 2 1196 108 108 ILE HG13 H 1.406 0.020 2 1197 108 108 ILE HG2 H 0.955 0.020 1 1198 108 108 ILE HD1 H 0.941 0.020 1 1199 108 108 ILE C C 176.046 0.3 1 1200 108 108 ILE CA C 62.989 0.3 1 1201 108 108 ILE CB C 37.754 0.3 1 1202 108 108 ILE CG1 C 28.494 0.3 1 1203 108 108 ILE CG2 C 18.652 0.3 1 1204 108 108 ILE CD1 C 13.745 0.3 1 1205 108 108 ILE N N 127.706 0.3 1 1206 109 109 ASP H H 8.079 0.020 1 1207 109 109 ASP HA H 4.388 0.020 1 1208 109 109 ASP HB2 H 2.727 0.020 2 1209 109 109 ASP HB3 H 2.588 0.020 2 1210 109 109 ASP C C 179.786 0.3 1 1211 109 109 ASP CA C 57.494 0.3 1 1212 109 109 ASP CB C 40.054 0.3 1 1213 109 109 ASP N N 120.058 0.3 1 1214 110 110 GLU H H 8.012 0.020 1 1215 110 110 GLU HA H 4.068 0.020 1 1216 110 110 GLU HB2 H 2.231 0.020 2 1217 110 110 GLU HB3 H 2.132 0.020 2 1218 110 110 GLU HG2 H 2.390 0.020 2 1219 110 110 GLU HG3 H 2.240 0.020 2 1220 110 110 GLU C C 179.043 0.3 1 1221 110 110 GLU CA C 58.826 0.3 1 1222 110 110 GLU CB C 29.343 0.3 1 1223 110 110 GLU CG C 36.174 0.3 1 1224 110 110 GLU N N 121.559 0.3 1 1225 111 111 ALA H H 7.897 0.020 1 1226 111 111 ALA HA H 3.754 0.020 1 1227 111 111 ALA HB H 0.979 0.020 1 1228 111 111 ALA C C 178.493 0.3 1 1229 111 111 ALA CA C 55.172 0.3 1 1230 111 111 ALA CB C 18.382 0.3 1 1231 111 111 ALA N N 122.267 0.3 1 1232 112 112 VAL H H 8.018 0.020 1 1233 112 112 VAL HA H 3.167 0.020 1 1234 112 112 VAL HB H 2.042 0.020 1 1235 112 112 VAL HG1 H 0.783 0.020 2 1236 112 112 VAL HG2 H 0.893 0.020 2 1237 112 112 VAL C C 177.201 0.3 1 1238 112 112 VAL CA C 67.145 0.3 1 1239 112 112 VAL CB C 31.552 0.3 1 1240 112 112 VAL CG1 C 21.223 0.3 1 1241 112 112 VAL CG2 C 22.897 0.3 1 1242 112 112 VAL N N 116.527 0.3 1 1243 113 113 ALA H H 7.673 0.020 1 1244 113 113 ALA HA H 4.138 0.020 1 1245 113 113 ALA HB H 1.441 0.020 1 1246 113 113 ALA CA C 54.832 0.3 1 1247 113 113 ALA CB C 17.872 0.3 1 1248 113 113 ALA N N 119.895 0.3 1 1249 114 114 LEU H H 7.840 0.020 1 1250 114 114 LEU HA H 4.083 0.020 1 1251 114 114 LEU HB2 H 1.808 0.020 2 1252 114 114 LEU HB3 H 1.697 0.020 2 1253 114 114 LEU HG H 1.608 0.020 1 1254 114 114 LEU HD1 H 0.966 0.020 2 1255 114 114 LEU HD2 H 0.835 0.020 2 1256 114 114 LEU C C 178.466 0.3 1 1257 114 114 LEU CA C 58.020 0.3 1 1258 114 114 LEU CB C 41.833 0.3 1 1259 114 114 LEU CG C 27.290 0.3 1 1260 114 114 LEU CD1 C 24.343 0.3 1 1261 114 114 LEU CD2 C 26.614 0.3 1 1262 114 114 LEU N N 120.650 0.3 1 1263 115 115 VAL H H 7.824 0.020 1 1264 115 115 VAL HA H 3.212 0.020 1 1265 115 115 VAL HB H 2.123 0.020 1 1266 115 115 VAL HG1 H 0.867 0.020 2 1267 115 115 VAL HG2 H 0.725 0.020 2 1268 115 115 VAL C C 177.448 0.3 1 1269 115 115 VAL CA C 67.201 0.3 1 1270 115 115 VAL CB C 30.672 0.3 1 1271 115 115 VAL CG1 C 24.013 0.3 1 1272 115 115 VAL CG2 C 22.716 0.3 1 1273 115 115 VAL N N 119.480 0.3 1 1274 116 116 GLU H H 8.465 0.020 1 1275 116 116 GLU HA H 3.789 0.020 1 1276 116 116 GLU HB2 H 2.123 0.020 2 1277 116 116 GLU HB3 H 1.947 0.020 2 1278 116 116 GLU HG2 H 2.437 0.020 2 1279 116 116 GLU HG3 H 2.019 0.020 2 1280 116 116 GLU C C 179.566 0.3 1 1281 116 116 GLU CA C 59.930 0.3 1 1282 116 116 GLU CB C 29.096 0.3 1 1283 116 116 GLU CG C 36.588 0.3 1 1284 116 116 GLU N N 117.473 0.3 1 1285 117 117 ARG H H 8.012 0.020 1 1286 117 117 ARG HA H 4.064 0.020 1 1287 117 117 ARG HB2 H 2.081 0.020 1 1288 117 117 ARG HB3 H 2.081 0.020 1 1289 117 117 ARG HG2 H 1.891 0.020 2 1290 117 117 ARG HG3 H 1.666 0.020 2 1291 117 117 ARG HD2 H 3.255 0.020 1 1292 117 117 ARG HD3 H 3.255 0.020 1 1293 117 117 ARG C C 178.438 0.3 1 1294 117 117 ARG CA C 59.278 0.3 1 1295 117 117 ARG CB C 30.277 0.3 1 1296 117 117 ARG CG C 28.128 0.3 1 1297 117 117 ARG CD C 43.957 0.3 1 1298 117 117 ARG N N 120.128 0.3 1 1299 118 118 ALA H H 7.958 0.020 1 1300 118 118 ALA HA H 3.456 0.020 1 1301 118 118 ALA HB H 0.979 0.020 1 1302 118 118 ALA C C 178.741 0.3 1 1303 118 118 ALA CA C 54.578 0.3 1 1304 118 118 ALA CB C 18.158 0.3 1 1305 118 118 ALA N N 122.270 0.3 1 1306 119 119 ILE H H 7.753 0.020 1 1307 119 119 ILE HA H 3.728 0.020 1 1308 119 119 ILE HB H 1.844 0.020 1 1309 119 119 ILE HG12 H 1.536 0.020 2 1310 119 119 ILE HG13 H 0.953 0.020 2 1311 119 119 ILE HG2 H 0.774 0.020 1 1312 119 119 ILE HD1 H 0.607 0.020 1 1313 119 119 ILE C C 177.366 0.3 1 1314 119 119 ILE CA C 63.669 0.3 1 1315 119 119 ILE CB C 37.798 0.3 1 1316 119 119 ILE CG1 C 28.590 0.3 1 1317 119 119 ILE CG2 C 17.075 0.3 1 1318 119 119 ILE CD1 C 13.918 0.3 1 1319 119 119 ILE N N 115.269 0.3 1 1320 120 120 SER H H 7.816 0.020 1 1321 120 120 SER HA H 4.275 0.020 1 1322 120 120 SER HB2 H 3.918 0.020 2 1323 120 120 SER HB3 H 3.880 0.020 2 1324 120 120 SER C C 175.084 0.3 1 1325 120 120 SER CA C 59.816 0.3 1 1326 120 120 SER CB C 63.380 0.3 1 1327 120 120 SER N N 115.135 0.3 1 1328 121 121 HIS H H 7.910 0.020 1 1329 121 121 HIS HA H 4.422 0.020 1 1330 121 121 HIS HB2 H 3.176 0.020 2 1331 121 121 HIS HB3 H 3.114 0.020 2 1332 121 121 HIS HD2 H 6.743 0.020 1 1333 121 121 HIS HE1 H 8.095 0.020 1 1334 121 121 HIS C C 175.029 0.3 1 1335 121 121 HIS CA C 57.236 0.3 1 1336 121 121 HIS CB C 29.428 0.3 1 1337 121 121 HIS CD2 C 120.254 0.3 1 1338 121 121 HIS CE1 C 137.473 0.3 1 1339 121 121 HIS N N 119.908 0.3 1 1340 122 122 TYR H H 7.766 0.020 1 1341 122 122 TYR HA H 4.426 0.020 1 1342 122 122 TYR HB2 H 3.078 0.020 2 1343 122 122 TYR HB3 H 2.903 0.020 2 1344 122 122 TYR HD1 H 7.180 0.020 1 1345 122 122 TYR HD2 H 7.180 0.020 1 1346 122 122 TYR HE1 H 6.767 0.020 1 1347 122 122 TYR HE2 H 6.767 0.020 1 1348 122 122 TYR C C 175.276 0.3 1 1349 122 122 TYR CA C 58.449 0.3 1 1350 122 122 TYR CB C 38.604 0.3 1 1351 122 122 TYR CD1 C 133.250 0.3 1 1352 122 122 TYR CD2 C 133.250 0.3 1 1353 122 122 TYR CE1 C 118.114 0.3 1 1354 122 122 TYR CE2 C 118.114 0.3 1 1355 122 122 TYR N N 118.880 0.3 1 1356 123 123 GLN H H 7.878 0.020 1 1357 123 123 GLN HA H 4.270 0.020 1 1358 123 123 GLN HB2 H 2.059 0.020 2 1359 123 123 GLN HB3 H 1.934 0.020 2 1360 123 123 GLN HG2 H 2.300 0.020 1 1361 123 123 GLN HG3 H 2.300 0.020 1 1362 123 123 GLN HE21 H 6.815 0.020 1 1363 123 123 GLN HE22 H 7.502 0.020 1 1364 123 123 GLN C C 174.534 0.3 1 1365 123 123 GLN CA C 55.512 0.3 1 1366 123 123 GLN CB C 29.768 0.3 1 1367 123 123 GLN CG C 33.667 0.3 1 1368 123 123 GLN N N 121.479 0.3 1 1369 123 123 GLN NE2 N 112.020 0.3 1 1370 124 124 GLU H H 7.842 0.020 1 1371 124 124 GLU HA H 4.045 0.020 1 1372 124 124 GLU HB2 H 1.997 0.020 2 1373 124 124 GLU HB3 H 1.863 0.020 2 1374 124 124 GLU HG2 H 2.196 0.020 1 1375 124 124 GLU HG3 H 2.196 0.020 1 1376 124 124 GLU CA C 58.020 0.3 1 1377 124 124 GLU CB C 30.957 0.3 1 1378 124 124 GLU CG C 36.563 0.3 1 1379 124 124 GLU N N 127.463 0.3 1 stop_ save_