data_6367 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments of E.Coli Protein yhgG: The Northeast Structural Genomics Consortium Target ET95 ; _BMRB_accession_number 6367 _BMRB_flat_file_name bmr6367.str _Entry_type original _Submission_date 2004-10-27 _Accession_date 2004-10-28 _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 Shen Yang . . 2 Acton Thomas . . 3 Atreya Hanudatta S. . 4 Ma LiChung . . 5 Liu Gaohua . . 6 Xiao Rong . . 7 Montelione Gaetano T. . 8 Szyperski Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 449 "13C chemical shifts" 321 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-28 update BMRB 'update entry citation' 2005-10-31 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR data collection and analysis protocol for high-throughput protein structure determination' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16027363 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Shen Yang . . 3 Atreya Hanudatta S. . 4 Parish David . . 5 Shao Ying . . 6 Sukumaran Dinesh K. . 7 Xiao Rong . . 8 Yee Adelinda . . 9 Lemak Alexander . . 10 Bhattacharya Aneerban . . 11 Acton Thomas A. . 12 Arrowsmith Cheryl H. . 13 Montelione Gaetano T. . 14 Szyperski Thomas . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 102 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10487 _Page_last 10492 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_molecular_system_yhgG _Saveframe_category molecular_system _Mol_system_name 'Hypothetical protein yhgG' _Abbreviation_common 'Hypothetical protein yhgG' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Hypothetical protein yhgG' $Hypothetical_protein_yhgG 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_Hypothetical_protein_yhgG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Hypothetical protein yhgG' _Abbreviation_common 'Hypothetical protein yhgG' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; MASLIQVRDLLALRGRMEAA QISQTLNTPQPMINAMLQQL ESMGKAVRIQEEPDGCLSGS CKSCPEGKACLREWWALR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 LEU 5 ILE 6 GLN 7 VAL 8 ARG 9 ASP 10 LEU 11 LEU 12 ALA 13 LEU 14 ARG 15 GLY 16 ARG 17 MET 18 GLU 19 ALA 20 ALA 21 GLN 22 ILE 23 SER 24 GLN 25 THR 26 LEU 27 ASN 28 THR 29 PRO 30 GLN 31 PRO 32 MET 33 ILE 34 ASN 35 ALA 36 MET 37 LEU 38 GLN 39 GLN 40 LEU 41 GLU 42 SER 43 MET 44 GLY 45 LYS 46 ALA 47 VAL 48 ARG 49 ILE 50 GLN 51 GLU 52 GLU 53 PRO 54 ASP 55 GLY 56 CYS 57 LEU 58 SER 59 GLY 60 SER 61 CYS 62 LYS 63 SER 64 CYS 65 PRO 66 GLU 67 GLY 68 LYS 69 ALA 70 CYS 71 LEU 72 ARG 73 GLU 74 TRP 75 TRP 76 ALA 77 LEU 78 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1XN7 "Solution Structure Of E.Coli Protein Yhgg: The Northeast Structural Genomics Consortium Target Et95" 100.00 78 100.00 100.00 1.04e-47 DBJ BAB37675 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 100.00 78 100.00 100.00 1.04e-47 DBJ BAE77881 "predicted DNA-binding transcriptional regulator [Escherichia coli str. K-12 substr. W3110]" 100.00 78 100.00 100.00 1.04e-47 DBJ BAG79200 "conserved hypothetical protein [Escherichia coli SE11]" 100.00 78 98.72 98.72 3.39e-47 DBJ BAI27668 "predicted DNA-binding transcriptional regulator [Escherichia coli O26:H11 str. 11368]" 100.00 78 100.00 100.00 1.04e-47 DBJ BAI32838 "predicted DNA-binding transcriptional regulator [Escherichia coli O103:H2 str. 12009]" 100.00 78 100.00 100.00 1.04e-47 EMBL CAP77856 "Protein yhgG [Escherichia coli LF82]" 100.00 78 97.44 98.72 1.17e-46 EMBL CAQ33731 "predicted DNA-binding transcriptional regulator [Escherichia coli BL21(DE3)]" 100.00 78 98.72 98.72 3.39e-47 EMBL CAQ90856 "putative DNA-binding transcriptional regulator [Escherichia fergusonii ATCC 35469]" 100.00 78 100.00 100.00 1.04e-47 EMBL CAR00353 "putative DNA-binding transcriptional regulator [Escherichia coli IAI1]" 100.00 78 100.00 100.00 1.04e-47 EMBL CAR05011 "putative DNA-binding transcriptional regulator [Escherichia coli S88]" 100.00 78 97.44 98.72 1.17e-46 GB AAA58208 "ORF_o78 [Escherichia coli str. K-12 substr. MG1655]" 100.00 78 100.00 100.00 1.04e-47 GB AAC76435 "putative DNA-binding transcriptional regulator [Escherichia coli str. K-12 substr. MG1655]" 100.00 78 100.00 100.00 1.04e-47 GB AAG58511 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 100.00 78 100.00 100.00 1.04e-47 GB AAN44890 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 100.00 78 98.72 98.72 3.39e-47 GB AAN82625 "Hypothetical protein yhgG [Escherichia coli CFT073]" 100.00 81 97.44 98.72 1.47e-46 REF NP_289950 "hypothetical protein Z4765 [Escherichia coli O157:H7 str. EDL933]" 100.00 78 100.00 100.00 1.04e-47 REF NP_312279 "hypothetical protein ECs4252 [Escherichia coli O157:H7 str. Sakai]" 100.00 78 100.00 100.00 1.04e-47 REF NP_417869 "putative DNA-binding transcriptional regulator [Escherichia coli str. K-12 substr. MG1655]" 100.00 78 100.00 100.00 1.04e-47 REF NP_709183 "ferrous iron transport protein FeoC [Shigella flexneri 2a str. 301]" 100.00 78 98.72 98.72 3.39e-47 REF NP_756051 "hypothetical protein c4187 [Escherichia coli CFT073]" 100.00 81 97.44 98.72 1.47e-46 SP A7ZST9 "RecName: Full=Ferrous iron transport protein C [Escherichia coli E24377A]" 100.00 78 98.72 100.00 3.29e-47 SP A8A5L8 "RecName: Full=Ferrous iron transport protein C [Escherichia coli HS]" 100.00 78 98.72 98.72 3.39e-47 SP B1IP55 "RecName: Full=Ferrous iron transport protein C [Escherichia coli ATCC 8739]" 100.00 78 98.72 98.72 3.39e-47 SP B1LHL0 "RecName: Full=Ferrous iron transport protein C [Escherichia coli SMS-3-5]" 100.00 78 100.00 100.00 1.04e-47 SP B1X757 "RecName: Full=Ferrous iron transport protein C [Escherichia coli str. K-12 substr. DH10B]" 100.00 78 100.00 100.00 1.04e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Hypothetical_protein_yhgG 'E. Coli' 562 Bacteria 'Not applicable' Escherichia coli 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 $Hypothetical_protein_yhgG 'recombinant technology' 'Escherichia coli' Escherichia coli . . 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 $Hypothetical_protein_yhgG 1.13 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name PROSA _Version 6.0 _Details 'Spectrum Processing' save_ save_software_2 _Saveframe_category software _Name XEASY _Version 1.3.1.3 _Details 'Spectrum Analysis' save_ save_software_3 _Saveframe_category software _Name AUTOASSIGN _Version 1.13.2 _Details 'Backbon resonance assignments' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model Inova _Field_strength 750 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_GFT_(4,3)D_HNNCABCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HNNCABCA' _Sample_label . save_ save_GFT_(4,3)D_CABCA(CO)NHN_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D CABCA(CO)NHN' _Sample_label . save_ save_GFT_(5,2)D_HACACONHN_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (5,2)D HACACONHN' _Sample_label . save_ save_GFT_(4,3)D_HCCH_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HCCH' _Sample_label . save_ save_SIMULTANEOUS_HETERONUCLEAR_RESOLVED_[1H,1H]-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'SIMULTANEOUS HETERONUCLEAR RESOLVED [1H,1H]-NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HNNCABCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D CABCA(CO)NHN' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (5,2)D HACACONHN' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'GFT (4,3)D HCCH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'SIMULTANEOUS HETERONUCLEAR RESOLVED [1H,1H]-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 pH temperature 298 0.1 K pressure 1 0.001 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 _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 external direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 external indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 external 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_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Hypothetical protein yhgG' _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 ALA CA C 51.5 0.03 1 2 . 2 ALA HA H 4.28 0.01 1 3 . 2 ALA HB H 1.36 0.01 1 4 . 2 ALA CB C 21.0 0.03 1 5 . 2 ALA C C 173.4 0.03 1 6 . 3 SER N N 114.9 0.03 1 7 . 3 SER H H 8.40 0.01 1 8 . 3 SER CA C 56.2 0.03 1 9 . 3 SER HA H 4.76 0.01 1 10 . 3 SER CB C 66.3 0.03 1 11 . 3 SER HB2 H 3.91 0.01 1 12 . 3 SER HB3 H 4.25 0.01 1 13 . 3 SER C C 174.5 0.03 1 14 . 4 LEU N N 121.6 0.03 1 15 . 4 LEU H H 8.71 0.01 1 16 . 4 LEU CA C 58.7 0.03 1 17 . 4 LEU HA H 3.89 0.01 1 18 . 4 LEU CB C 42.2 0.03 1 19 . 4 LEU HB2 H 1.56 0.01 2 20 . 4 LEU HB3 H 1.72 0.01 2 21 . 4 LEU CG C 27.0 0.03 1 22 . 4 LEU HG H 1.84 0.01 1 23 . 4 LEU HD1 H 0.89 0.01 2 24 . 4 LEU HD2 H 0.84 0.01 2 25 . 4 LEU CD1 C 25.4 0.03 2 26 . 4 LEU CD2 C 24.7 0.03 2 27 . 4 LEU C C 179.1 0.03 1 28 . 5 ILE N N 116.8 0.03 1 29 . 5 ILE H H 7.78 0.01 1 30 . 5 ILE CA C 63.2 0.03 1 31 . 5 ILE HA H 3.71 0.01 1 32 . 5 ILE CB C 37.7 0.03 1 33 . 5 ILE HB H 1.74 0.01 1 34 . 5 ILE HG2 H 0.87 0.01 1 35 . 5 ILE CG2 C 17.6 0.03 1 36 . 5 ILE CG1 C 28.8 0.03 1 37 . 5 ILE HG12 H 1.52 0.01 2 38 . 5 ILE HG13 H 1.27 0.01 2 39 . 5 ILE HD1 H 0.84 0.01 1 40 . 5 ILE CD1 C 12.5 0.03 1 41 . 5 ILE C C 177.0 0.03 1 42 . 6 GLN N N 119.0 0.03 1 43 . 6 GLN H H 7.47 0.01 1 44 . 6 GLN CA C 58.7 0.03 1 45 . 6 GLN HA H 4.11 0.01 1 46 . 6 GLN CB C 29.3 0.03 1 47 . 6 GLN HB2 H 1.95 0.01 2 48 . 6 GLN HB3 H 2.30 0.01 2 49 . 6 GLN CG C 35.1 0.03 1 50 . 6 GLN HG2 H 2.40 0.01 1 51 . 6 GLN HG3 H 2.41 0.01 1 52 . 6 GLN NE2 N 111.7 0.03 1 53 . 6 GLN HE21 H 7.64 0.01 2 54 . 6 GLN HE22 H 6.90 0.01 2 55 . 6 GLN C C 179.9 0.03 1 56 . 7 VAL N N 119.3 0.03 1 57 . 7 VAL H H 7.61 0.01 1 58 . 7 VAL CA C 66.7 0.03 1 59 . 7 VAL HA H 3.33 0.01 1 60 . 7 VAL CB C 31.1 0.03 1 61 . 7 VAL HB H 2.10 0.01 1 62 . 7 VAL HG1 H 0.61 0.01 2 63 . 7 VAL HG2 H 0.79 0.01 2 64 . 7 VAL CG1 C 22.1 0.03 2 65 . 7 VAL CG2 C 23.4 0.03 2 66 . 7 VAL C C 176.5 0.03 1 67 . 8 ARG N N 119.5 0.03 1 68 . 8 ARG H H 8.11 0.01 1 69 . 8 ARG CA C 60.1 0.03 1 70 . 8 ARG HA H 3.67 0.01 1 71 . 8 ARG CB C 29.6 0.03 1 72 . 8 ARG HB2 H 1.84 0.01 1 73 . 8 ARG HB3 H 2.11 0.01 1 74 . 8 ARG CG C 26.6 0.03 1 75 . 8 ARG HG2 H 1.84 0.01 1 76 . 8 ARG HG3 H 1.56 0.01 1 77 . 8 ARG CD C 42.6 0.03 1 78 . 8 ARG HD2 H 3.24 0.01 2 79 . 8 ARG HD3 H 3.13 0.01 2 80 . 8 ARG C C 178.3 0.03 1 81 . 9 ASP N N 118.0 0.03 1 82 . 9 ASP H H 8.98 0.01 1 83 . 9 ASP CA C 56.9 0.03 1 84 . 9 ASP HA H 4.34 0.01 1 85 . 9 ASP CB C 39.5 0.03 1 86 . 9 ASP HB2 H 2.58 0.01 1 87 . 9 ASP HB3 H 2.70 0.01 1 88 . 9 ASP C C 178.9 0.03 1 89 . 10 LEU N N 122.6 0.03 1 90 . 10 LEU H H 7.68 0.01 1 91 . 10 LEU CA C 57.8 0.03 1 92 . 10 LEU HA H 4.27 0.01 1 93 . 10 LEU CB C 41.7 0.03 1 94 . 10 LEU HB2 H 1.65 0.01 1 95 . 10 LEU HB3 H 1.99 0.01 1 96 . 10 LEU CG C 26.5 0.03 1 97 . 10 LEU HG H 1.76 0.01 1 98 . 10 LEU HD1 H 0.87 0.01 1 99 . 10 LEU HD2 H 0.97 0.01 1 100 . 10 LEU CD1 C 27.4 0.03 1 101 . 10 LEU CD2 C 23.8 0.03 1 102 . 10 LEU C C 178.5 0.03 1 103 . 11 LEU N N 117.4 0.03 1 104 . 11 LEU H H 7.82 0.01 1 105 . 11 LEU CA C 57.3 0.03 1 106 . 11 LEU HA H 4.11 0.01 1 107 . 11 LEU CB C 41.7 0.03 1 108 . 11 LEU HB2 H 1.31 0.01 1 109 . 11 LEU HB3 H 2.00 0.01 1 110 . 11 LEU CG C 26.5 0.03 1 111 . 11 LEU HG H 1.78 0.01 1 112 . 11 LEU HD1 H 0.85 0.01 2 113 . 11 LEU HD2 H 0.62 0.01 2 114 . 11 LEU CD1 C 22.9 0.03 2 115 . 11 LEU CD2 C 25.3 0.03 2 116 . 11 LEU C C 180.7 0.03 1 117 . 12 ALA N N 121.8 0.03 1 118 . 12 ALA H H 8.44 0.01 1 119 . 12 ALA CA C 54.7 0.03 1 120 . 12 ALA HA H 4.04 0.01 1 121 . 12 ALA HB H 1.51 0.01 1 122 . 12 ALA CB C 18.1 0.03 1 123 . 12 ALA C C 179.5 0.03 1 124 . 13 LEU N N 117.4 0.03 1 125 . 13 LEU H H 7.66 0.01 1 126 . 13 LEU CA C 56.9 0.03 1 127 . 13 LEU HA H 4.25 0.01 1 128 . 13 LEU CB C 43.1 0.03 1 129 . 13 LEU HB2 H 1.84 0.01 1 130 . 13 LEU HB3 H 1.82 0.01 1 131 . 13 LEU CG C 27.0 0.03 1 132 . 13 LEU HG H 1.61 0.01 1 133 . 13 LEU HD1 H 0.93 0.01 2 134 . 13 LEU HD2 H 0.91 0.01 2 135 . 13 LEU CD1 C 23.9 0.03 2 136 . 13 LEU CD2 C 24.7 0.03 2 137 . 13 LEU C C 179.2 0.03 1 138 . 14 ARG N N 114.7 0.03 1 139 . 14 ARG H H 8.45 0.01 1 140 . 14 ARG CA C 55.5 0.03 1 141 . 14 ARG HA H 4.36 0.01 1 142 . 14 ARG CB C 31.0 0.03 1 143 . 14 ARG HB2 H 1.90 0.01 1 144 . 14 ARG HB3 H 1.94 0.01 1 145 . 14 ARG CG C 27.3 0.03 1 146 . 14 ARG HG2 H 1.87 0.01 2 147 . 14 ARG HG3 H 1.63 0.01 2 148 . 14 ARG CD C 42.2 0.03 1 149 . 14 ARG HD2 H 3.27 0.01 1 150 . 14 ARG HD3 H 3.23 0.01 1 151 . 14 ARG C C 178.1 0.03 1 152 . 15 GLY N N 111.3 0.03 1 153 . 15 GLY H H 8.25 0.01 1 154 . 15 GLY CA C 45.3 0.03 1 155 . 15 GLY HA2 H 4.32 0.01 2 156 . 15 GLY HA3 H 3.65 0.01 2 157 . 15 GLY C C 172.8 0.03 1 158 . 16 ARG N N 117.9 0.03 1 159 . 16 ARG H H 7.80 0.01 1 160 . 16 ARG CA C 55.2 0.03 1 161 . 16 ARG HA H 5.27 0.01 1 162 . 16 ARG CB C 31.9 0.03 1 163 . 16 ARG HB2 H 1.68 0.01 2 164 . 16 ARG HB3 H 1.59 0.01 2 165 . 16 ARG CG C 26.1 0.03 1 166 . 16 ARG HG2 H 1.49 0.01 2 167 . 16 ARG HG3 H 1.37 0.01 2 168 . 16 ARG CD C 43.5 0.03 1 169 . 16 ARG HD2 H 2.38 0.01 2 170 . 16 ARG HD3 H 2.53 0.01 2 171 . 16 ARG C C 176.9 0.03 1 172 . 17 MET N N 119.5 0.03 1 173 . 17 MET H H 9.15 0.01 1 174 . 17 MET CA C 55.6 0.03 1 175 . 17 MET HA H 5.13 0.01 1 176 . 17 MET CB C 39.5 0.03 1 177 . 17 MET HB2 H 1.72 0.01 2 178 . 17 MET HB3 H 2.26 0.01 2 179 . 17 MET CG C 32.8 0.03 1 180 . 17 MET HG2 H 2.53 0.01 2 181 . 17 MET HG3 H 2.66 0.01 2 182 . 17 MET C C 175.5 0.03 1 183 . 18 GLU N N 121.6 0.03 1 184 . 18 GLU H H 9.02 0.01 1 185 . 18 GLU CA C 56.0 0.03 1 186 . 18 GLU HA H 4.79 0.01 1 187 . 18 GLU CB C 31.5 0.03 1 188 . 18 GLU HB2 H 1.71 0.01 2 189 . 18 GLU HB3 H 2.25 0.01 2 190 . 18 GLU CG C 36.9 0.03 1 191 . 18 GLU HG2 H 1.71 0.01 2 192 . 18 GLU HG3 H 1.64 0.01 2 193 . 18 GLU C C 178.4 0.03 1 194 . 19 ALA N N 127.3 0.03 1 195 . 19 ALA H H 10.00 0.01 1 196 . 19 ALA CA C 56.0 0.03 1 197 . 19 ALA HA H 3.78 0.01 1 198 . 19 ALA HB H 1.43 0.01 1 199 . 19 ALA CB C 18.0 0.03 1 200 . 19 ALA C C 180.5 0.03 1 201 . 20 ALA N N 119.9 0.03 1 202 . 20 ALA H H 9.19 0.01 1 203 . 20 ALA CA C 54.7 0.03 1 204 . 20 ALA HA H 4.37 0.01 1 205 . 20 ALA HB H 1.43 0.01 1 206 . 20 ALA CB C 18.0 0.03 1 207 . 20 ALA C C 180.5 0.03 1 208 . 21 GLN N N 115.9 0.03 1 209 . 21 GLN H H 7.08 0.01 1 210 . 21 GLN CA C 57.8 0.03 1 211 . 21 GLN HA H 4.25 0.01 1 212 . 21 GLN CB C 29.2 0.03 1 213 . 21 GLN HB2 H 2.24 0.01 1 214 . 21 GLN HB3 H 2.43 0.01 1 215 . 21 GLN CG C 34.1 0.03 1 216 . 21 GLN HG2 H 2.47 0.01 2 217 . 21 GLN HG3 H 2.49 0.01 2 218 . 21 GLN NE2 N 112.8 0.03 1 219 . 21 GLN HE21 H 7.68 0.01 2 220 . 21 GLN HE22 H 7.00 0.01 2 221 . 21 GLN C C 179.5 0.03 1 222 . 22 ILE N N 122.5 0.03 1 223 . 22 ILE H H 7.94 0.01 1 224 . 22 ILE CA C 65.9 0.03 1 225 . 22 ILE HA H 3.40 0.01 1 226 . 22 ILE CB C 37.7 0.03 1 227 . 22 ILE HB H 1.92 0.01 1 228 . 22 ILE HG2 H 0.78 0.01 1 229 . 22 ILE CG2 C 18.5 0.03 1 230 . 22 ILE CG1 C 28.8 0.03 1 231 . 22 ILE HG12 H 1.02 0.01 2 232 . 22 ILE HG13 H 1.00 0.01 2 233 . 22 ILE HD1 H 0.71 0.01 1 234 . 22 ILE CD1 C 14.4 0.03 1 235 . 22 ILE C C 177.0 0.03 1 236 . 23 SER N N 112.3 0.03 1 237 . 23 SER H H 7.85 0.01 1 238 . 23 SER CA C 61.4 0.03 1 239 . 23 SER HA H 4.04 0.01 1 240 . 23 SER CB C 63.2 0.03 1 241 . 23 SER HB2 H 4.00 0.01 1 242 . 23 SER HB3 H 3.83 0.01 1 243 . 23 SER C C 176.6 0.03 1 244 . 24 GLN N N 117.9 0.03 1 245 . 24 GLN H H 7.76 0.01 1 246 . 24 GLN CA C 58.9 0.03 1 247 . 24 GLN HA H 4.13 0.01 1 248 . 24 GLN CB C 28.7 0.03 1 249 . 24 GLN HB2 H 2.19 0.01 1 250 . 24 GLN HB3 H 2.18 0.01 1 251 . 24 GLN CG C 33.7 0.03 1 252 . 24 GLN HG2 H 2.42 0.01 2 253 . 24 GLN HG3 H 2.54 0.01 2 254 . 24 GLN C C 179.4 0.03 1 255 . 25 THR N N 116.3 0.03 1 256 . 25 THR H H 8.29 0.01 1 257 . 25 THR CA C 66.8 0.03 1 258 . 25 THR HA H 3.95 0.01 1 259 . 25 THR CB C 68.6 0.03 1 260 . 25 THR HB H 4.08 0.01 1 261 . 25 THR HG2 H 1.26 0.01 1 262 . 25 THR CG2 C 22.0 0.03 1 263 . 25 THR C C 175.6 0.03 1 264 . 26 LEU N N 114.9 0.03 1 265 . 26 LEU H H 7.88 0.01 1 266 . 26 LEU CA C 53.6 0.03 1 267 . 26 LEU HA H 4.47 0.01 1 268 . 26 LEU CB C 40.3 0.03 1 269 . 26 LEU HB2 H 1.49 0.01 2 270 . 26 LEU HB3 H 1.62 0.01 2 271 . 26 LEU CG C 26.1 0.03 1 272 . 26 LEU HG H 1.64 0.01 1 273 . 26 LEU HD1 H 0.61 0.01 1 274 . 26 LEU HD2 H 0.78 0.01 1 275 . 26 LEU CD1 C 26.5 0.03 1 276 . 26 LEU CD2 C 21.6 0.03 1 277 . 26 LEU C C 176.8 0.03 1 278 . 27 ASN N N 122.4 0.03 1 279 . 27 ASN H H 7.87 0.01 1 280 . 27 ASN CA C 53.8 0.03 1 281 . 27 ASN HA H 4.42 0.01 1 282 . 27 ASN CB C 37.3 0.03 1 283 . 27 ASN HB2 H 3.07 0.01 1 284 . 27 ASN HB3 H 2.60 0.01 1 285 . 27 ASN ND2 N 111.7 0.03 1 286 . 27 ASN HD21 H 7.53 0.01 2 287 . 27 ASN HD22 H 6.77 0.01 2 288 . 27 ASN C C 173.9 0.03 1 289 . 28 THR N N 113.6 0.03 1 290 . 28 THR H H 8.02 0.01 1 291 . 28 THR CA C 59.9 0.03 1 292 . 28 THR HA H 4.77 0.01 1 293 . 28 THR CB C 73.9 0.03 1 294 . 28 THR HB H 3.37 0.01 1 295 . 28 THR HG2 H 1.24 0.01 1 296 . 28 THR CG2 C 19.8 0.03 1 297 . 29 PRO CD C 50.2 0.03 1 298 . 29 PRO CA C 63.2 0.03 1 299 . 29 PRO HA H 4.27 0.01 1 300 . 29 PRO CB C 33.6 0.03 1 301 . 29 PRO HB2 H 1.92 0.01 2 302 . 29 PRO HB3 H 2.50 0.01 2 303 . 29 PRO CG C 29.1 0.03 1 304 . 29 PRO HG2 H 2.17 0.01 1 305 . 29 PRO HG3 H 2.17 0.01 1 306 . 29 PRO HD2 H 3.49 0.01 2 307 . 29 PRO HD3 H 3.50 0.01 2 308 . 29 PRO C C 177.1 0.03 1 309 . 30 GLN N N 125.1 0.03 1 310 . 30 GLN H H 9.24 0.01 1 311 . 30 GLN CA C 60.5 0.03 1 312 . 30 GLN HA H 3.87 0.01 1 313 . 30 GLN CB C 26.5 0.03 1 314 . 30 GLN HB2 H 2.19 0.01 2 315 . 30 GLN HB3 H 2.15 0.01 2 316 . 30 GLN CG C 33.7 0.03 1 317 . 30 GLN HG2 H 2.22 0.01 1 318 . 30 GLN HG3 H 2.38 0.01 1 319 . 30 GLN NE2 N 110.7 0.03 1 320 . 30 GLN HE21 H 7.38 0.01 2 321 . 30 GLN HE22 H 6.43 0.01 2 322 . 31 PRO CD C 50.2 0.03 1 323 . 31 PRO CA C 66.3 0.03 1 324 . 31 PRO HA H 4.33 0.01 1 325 . 31 PRO CB C 30.6 0.03 1 326 . 31 PRO HB2 H 1.82 0.01 2 327 . 31 PRO HB3 H 2.38 0.01 2 328 . 31 PRO CG C 28.8 0.03 1 329 . 31 PRO HG2 H 2.12 0.01 2 330 . 31 PRO HG3 H 1.98 0.01 2 331 . 31 PRO HD2 H 3.50 0.01 1 332 . 31 PRO HD3 H 3.81 0.01 1 333 . 31 PRO C C 179.9 0.03 1 334 . 32 MET N N 115.4 0.03 1 335 . 32 MET H H 6.96 0.01 1 336 . 32 MET CA C 57.8 0.03 1 337 . 32 MET HA H 4.28 0.01 1 338 . 32 MET CB C 32.4 0.03 1 339 . 32 MET HB2 H 2.02 0.01 2 340 . 32 MET HB3 H 2.10 0.01 2 341 . 32 MET CG C 32.4 0.03 1 342 . 32 MET HG2 H 2.57 0.01 2 343 . 32 MET HG3 H 2.59 0.01 2 344 . 32 MET C C 178.5 0.03 1 345 . 33 ILE N N 119.8 0.03 1 346 . 33 ILE H H 7.41 0.01 1 347 . 33 ILE CA C 60.9 0.03 1 348 . 33 ILE HA H 3.61 0.01 1 349 . 33 ILE CB C 34.7 0.03 1 350 . 33 ILE HB H 2.16 0.01 1 351 . 33 ILE HG2 H 0.69 0.01 1 352 . 33 ILE CG2 C 17.6 0.03 1 353 . 33 ILE CG1 C 26.2 0.03 1 354 . 33 ILE HG12 H 1.50 0.01 1 355 . 33 ILE HG13 H 0.88 0.01 1 356 . 33 ILE HD1 H 0.48 0.01 1 357 . 33 ILE CD1 C 8.6 0.03 1 358 . 33 ILE C C 177.6 0.03 1 359 . 34 ASN N N 118.8 0.03 1 360 . 34 ASN H H 8.98 0.01 1 361 . 34 ASN CA C 56.1 0.03 1 362 . 34 ASN HA H 4.12 0.01 1 363 . 34 ASN CB C 37.3 0.03 1 364 . 34 ASN HB2 H 2.79 0.01 2 365 . 34 ASN HB3 H 2.78 0.01 2 366 . 34 ASN ND2 N 110.2 0.03 1 367 . 34 ASN HD21 H 7.59 0.01 1 368 . 34 ASN HD22 H 6.87 0.01 1 369 . 34 ASN C C 177.6 0.03 1 370 . 35 ALA N N 121.1 0.03 1 371 . 35 ALA H H 7.43 0.01 1 372 . 35 ALA CA C 55.1 0.03 1 373 . 35 ALA HA H 4.13 0.01 1 374 . 35 ALA HB H 1.51 0.01 1 375 . 35 ALA CB C 17.6 0.03 1 376 . 35 ALA C C 180.6 0.03 1 377 . 36 MET N N 119.0 0.03 1 378 . 36 MET H H 7.79 0.01 1 379 . 36 MET CA C 59.5 0.03 1 380 . 36 MET HA H 4.04 0.01 1 381 . 36 MET CB C 33.3 0.03 1 382 . 36 MET HB2 H 2.43 0.01 1 383 . 36 MET HB3 H 2.80 0.01 1 384 . 36 MET CG C 33.7 0.03 1 385 . 36 MET HG2 H 1.67 0.01 1 386 . 36 MET HG3 H 2.15 0.01 1 387 . 36 MET C C 178.1 0.03 1 388 . 37 LEU N N 120.5 0.03 1 389 . 37 LEU H H 8.40 0.01 1 390 . 37 LEU CA C 57.8 0.03 1 391 . 37 LEU HA H 3.34 0.01 1 392 . 37 LEU CB C 38.6 0.03 1 393 . 37 LEU HB2 H 0.89 0.01 1 394 . 37 LEU HB3 H -1.02 0.01 1 395 . 37 LEU CG C 25.6 0.03 1 396 . 37 LEU HG H 1.11 0.01 1 397 . 37 LEU HD1 H -0.04 0.01 1 398 . 37 LEU HD2 H -0.37 0.01 1 399 . 37 LEU CD1 C 20.5 0.03 1 400 . 37 LEU CD2 C 24.3 0.03 1 401 . 37 LEU C C 178.2 0.03 1 402 . 38 GLN N N 116.9 0.03 1 403 . 38 GLN H H 7.81 0.01 1 404 . 38 GLN CA C 59.1 0.03 1 405 . 38 GLN HA H 4.13 0.01 1 406 . 38 GLN CB C 27.9 0.03 1 407 . 38 GLN HB2 H 2.19 0.01 2 408 . 38 GLN HB3 H 2.21 0.01 2 409 . 38 GLN CG C 34.6 0.03 1 410 . 38 GLN HG2 H 2.60 0.01 2 411 . 38 GLN HG3 H 2.49 0.01 2 412 . 38 GLN NE2 N 111.2 0.03 1 413 . 38 GLN HE21 H 7.47 0.01 2 414 . 38 GLN HE22 H 6.82 0.01 2 415 . 38 GLN C C 179.5 0.03 1 416 . 39 GLN N N 121.0 0.03 1 417 . 39 GLN H H 7.90 0.01 1 418 . 39 GLN CA C 59.1 0.03 1 419 . 39 GLN HA H 4.15 0.01 1 420 . 39 GLN CB C 27.9 0.03 1 421 . 39 GLN HB2 H 2.15 0.01 1 422 . 39 GLN HB3 H 2.31 0.01 1 423 . 39 GLN CG C 33.7 0.03 1 424 . 39 GLN HG2 H 2.51 0.01 2 425 . 39 GLN HG3 H 2.39 0.01 2 426 . 39 GLN NE2 N 110.2 0.03 1 427 . 39 GLN HE21 H 7.19 0.01 2 428 . 39 GLN HE22 H 6.72 0.01 2 429 . 39 GLN C C 179.2 0.03 1 430 . 40 LEU N N 119.9 0.03 1 431 . 40 LEU H H 8.37 0.01 1 432 . 40 LEU CA C 57.9 0.03 1 433 . 40 LEU HA H 4.07 0.01 1 434 . 40 LEU CB C 42.7 0.03 1 435 . 40 LEU HB2 H 2.02 0.01 1 436 . 40 LEU HB3 H 1.17 0.01 1 437 . 40 LEU CG C 26.6 0.03 1 438 . 40 LEU HG H 1.85 0.01 1 439 . 40 LEU HD1 H 0.78 0.01 1 440 . 40 LEU HD2 H 0.66 0.01 1 441 . 40 LEU CD1 C 23.3 0.03 1 442 . 40 LEU CD2 C 25.2 0.03 1 443 . 40 LEU C C 179.8 0.03 1 444 . 41 GLU N N 123.1 0.03 1 445 . 41 GLU H H 9.07 0.01 1 446 . 41 GLU CA C 59.2 0.03 1 447 . 41 GLU HA H 4.62 0.01 1 448 . 41 GLU CB C 30.6 0.03 1 449 . 41 GLU HB2 H 2.40 0.01 1 450 . 41 GLU HB3 H 2.70 0.01 1 451 . 41 GLU CG C 35.9 0.03 1 452 . 41 GLU HG2 H 2.34 0.01 1 453 . 41 GLU HG3 H 2.52 0.01 1 454 . 41 GLU C C 181.3 0.03 1 455 . 42 SER N N 118.9 0.03 1 456 . 42 SER H H 8.73 0.01 1 457 . 42 SER CA C 61.7 0.03 1 458 . 42 SER HA H 4.37 0.01 1 459 . 42 SER CB C 62.8 0.03 1 460 . 42 SER HB2 H 4.13 0.01 2 461 . 42 SER HB3 H 4.12 0.01 2 462 . 42 SER C C 176.1 0.03 1 463 . 43 MET N N 117.3 0.03 1 464 . 43 MET H H 7.87 0.01 1 465 . 43 MET CA C 56.0 0.03 1 466 . 43 MET HA H 4.47 0.01 1 467 . 43 MET CB C 35.1 0.03 1 468 . 43 MET HB2 H 2.09 0.01 1 469 . 43 MET HB3 H 2.41 0.01 1 470 . 43 MET CG C 31.9 0.03 1 471 . 43 MET HG2 H 2.69 0.01 1 472 . 43 MET HG3 H 2.82 0.01 1 473 . 43 MET C C 176.3 0.03 1 474 . 44 GLY N N 107.7 0.03 1 475 . 44 GLY H H 8.14 0.01 1 476 . 44 GLY CA C 45.8 0.03 1 477 . 44 GLY HA2 H 4.06 0.01 2 478 . 44 GLY HA3 H 4.22 0.01 2 479 . 44 GLY C C 174.6 0.03 1 480 . 45 LYS N N 114.9 0.03 1 481 . 45 LYS H H 8.20 0.01 1 482 . 45 LYS CA C 55.6 0.03 1 483 . 45 LYS HA H 4.61 0.01 1 484 . 45 LYS CB C 34.2 0.03 1 485 . 45 LYS HB2 H 1.91 0.01 2 486 . 45 LYS HB3 H 1.73 0.01 2 487 . 45 LYS CG C 25.2 0.03 1 488 . 45 LYS HG2 H 1.45 0.01 2 489 . 45 LYS HG3 H 1.38 0.01 2 490 . 45 LYS CD C 28.4 0.03 1 491 . 45 LYS HD2 H 1.64 0.01 2 492 . 45 LYS HD3 H 1.62 0.01 2 493 . 45 LYS CE C 42.2 0.03 1 494 . 45 LYS HE2 H 2.96 0.01 2 495 . 45 LYS HE3 H 3.05 0.01 2 496 . 45 LYS C C 176.1 0.03 1 497 . 46 ALA N N 119.0 0.03 1 498 . 46 ALA H H 7.24 0.01 1 499 . 46 ALA CA C 50.2 0.03 1 500 . 46 ALA HA H 5.38 0.01 1 501 . 46 ALA HB H 1.36 0.01 1 502 . 46 ALA CB C 23.4 0.03 1 503 . 46 ALA C C 174.6 0.03 1 504 . 47 VAL N N 116.7 0.03 1 505 . 47 VAL H H 9.35 0.01 1 506 . 47 VAL CA C 59.3 0.03 1 507 . 47 VAL HA H 4.74 0.01 1 508 . 47 VAL CB C 35.9 0.03 1 509 . 47 VAL HB H 1.88 0.01 1 510 . 47 VAL HG1 H 0.74 0.01 2 511 . 47 VAL HG2 H 0.77 0.01 2 512 . 47 VAL CG1 C 19.3 0.03 2 513 . 47 VAL CG2 C 20.5 0.03 2 514 . 47 VAL C C 172.1 0.03 1 515 . 48 ARG N N 123.0 0.03 1 516 . 48 ARG H H 8.06 0.01 1 517 . 48 ARG CA C 53.6 0.03 1 518 . 48 ARG HA H 4.18 0.01 1 519 . 48 ARG CB C 31.4 0.03 1 520 . 48 ARG HB2 H 0.77 0.01 2 521 . 48 ARG HB3 H 0.61 0.01 2 522 . 48 ARG CG C 26.1 0.03 1 523 . 48 ARG HG2 H 0.23 0.01 2 524 . 48 ARG HG3 H 0.34 0.01 2 525 . 48 ARG CD C 43.1 0.03 1 526 . 48 ARG HD2 H 2.79 0.01 1 527 . 48 ARG HD3 H 2.79 0.01 1 528 . 48 ARG C C 176.3 0.03 1 529 . 49 ILE N N 125.6 0.03 1 530 . 49 ILE H H 9.06 0.01 1 531 . 49 ILE CA C 60.1 0.03 1 532 . 49 ILE HA H 4.15 0.01 1 533 . 49 ILE CB C 40.8 0.03 1 534 . 49 ILE HB H 1.63 0.01 1 535 . 49 ILE HG2 H 0.80 0.01 1 536 . 49 ILE CG2 C 17.6 0.03 1 537 . 49 ILE CG1 C 27.0 0.03 1 538 . 49 ILE HG12 H 1.26 0.01 2 539 . 49 ILE HG13 H 0.94 0.01 2 540 . 49 ILE HD1 H 0.65 0.01 1 541 . 49 ILE CD1 C 14.0 0.03 1 542 . 49 ILE C C 175.1 0.03 1 543 . 50 GLN N N 124.6 0.03 1 544 . 50 GLN H H 8.56 0.01 1 545 . 50 GLN CA C 54.7 0.03 1 546 . 50 GLN HA H 4.85 0.01 1 547 . 50 GLN CB C 30.2 0.03 1 548 . 50 GLN HB2 H 1.94 0.01 2 549 . 50 GLN HB3 H 1.99 0.01 2 550 . 50 GLN CG C 34.1 0.03 1 551 . 50 GLN HG2 H 2.28 0.01 2 552 . 50 GLN HG3 H 2.21 0.01 2 553 . 50 GLN NE2 N 112.3 0.03 1 554 . 50 GLN HE21 H 7.66 0.01 2 555 . 50 GLN HE22 H 6.86 0.01 2 556 . 50 GLN C C 175.8 0.03 1 557 . 51 GLU N N 124.0 0.03 1 558 . 51 GLU H H 8.57 0.01 1 559 . 51 GLU CA C 56.0 0.03 1 560 . 51 GLU HA H 4.39 0.01 1 561 . 51 GLU CB C 31.9 0.03 1 562 . 51 GLU HB2 H 1.91 0.01 2 563 . 51 GLU HB3 H 2.05 0.01 2 564 . 51 GLU CG C 35.9 0.03 1 565 . 51 GLU HG2 H 2.30 0.01 2 566 . 51 GLU HG3 H 2.28 0.01 2 567 . 51 GLU C C 175.3 0.03 1 568 . 52 GLU N N 124.6 0.03 1 569 . 52 GLU H H 8.61 0.01 1 570 . 52 GLU CA C 54.4 0.03 1 571 . 52 GLU HA H 4.60 0.01 1 572 . 52 GLU CB C 29.7 0.03 1 573 . 52 GLU HB2 H 1.89 0.01 2 574 . 52 GLU HB3 H 2.07 0.01 2 575 . 52 GLU CG C 36.0 0.03 1 576 . 52 GLU HG2 H 2.29 0.01 2 577 . 52 GLU HG3 H 2.27 0.01 2 578 . 53 PRO CD C 50.4 0.03 1 579 . 53 PRO CA C 63.2 0.03 1 580 . 53 PRO HA H 4.40 0.01 1 581 . 53 PRO CB C 31.9 0.03 1 582 . 53 PRO HB2 H 2.25 0.01 2 583 . 53 PRO HB3 H 1.94 0.01 2 584 . 53 PRO CG C 27.4 0.03 1 585 . 53 PRO HG2 H 2.01 0.01 1 586 . 53 PRO HG3 H 2.01 0.01 1 587 . 53 PRO HD2 H 3.73 0.01 2 588 . 53 PRO HD3 H 3.75 0.01 2 589 . 53 PRO C C 176.6 0.03 1 590 . 54 ASP N N 119.9 0.03 1 591 . 54 ASP H H 8.39 0.01 1 592 . 54 ASP CA C 54.3 0.03 1 593 . 54 ASP HA H 4.57 0.01 1 594 . 54 ASP CB C 41.2 0.03 1 595 . 54 ASP HB2 H 2.69 0.01 2 596 . 54 ASP HB3 H 2.70 0.01 2 597 . 54 ASP C C 177.1 0.03 1 598 . 55 GLY N N 109.7 0.03 1 599 . 55 GLY H H 8.37 0.01 1 600 . 55 GLY CA C 45.3 0.03 1 601 . 55 GLY HA2 H 3.96 0.01 2 602 . 55 GLY HA3 H 3.97 0.01 2 603 . 55 GLY C C 174.6 0.03 1 604 . 56 CYS N N 118.4 0.03 1 605 . 56 CYS H H 8.27 0.01 1 606 . 56 CYS CA C 58.7 0.03 1 607 . 56 CYS HA H 4.47 0.01 1 608 . 56 CYS CB C 27.8 0.03 1 609 . 56 CYS HB2 H 2.94 0.01 2 610 . 56 CYS HB3 H 2.93 0.01 2 611 . 56 CYS C C 175.1 0.03 1 612 . 57 LEU N N 124.1 0.03 1 613 . 57 LEU H H 8.37 0.01 1 614 . 57 LEU CA C 55.2 0.03 1 615 . 57 LEU HA H 4.40 0.01 1 616 . 57 LEU CB C 42.2 0.03 1 617 . 57 LEU HB2 H 1.68 0.01 2 618 . 57 LEU HB3 H 1.61 0.01 2 619 . 57 LEU CG C 27.0 0.03 1 620 . 57 LEU HG H 1.69 0.01 1 621 . 57 LEU HD1 H 0.85 0.01 2 622 . 57 LEU HD2 H 0.84 0.01 2 623 . 57 LEU CD1 C 23.4 0.03 1 624 . 57 LEU CD2 C 23.4 0.03 1 625 . 57 LEU C C 177.7 0.03 1 626 . 58 SER N N 115.9 0.03 1 627 . 58 SER H H 8.28 0.01 1 628 . 58 SER CA C 58.2 0.03 1 629 . 58 SER HA H 4.43 0.01 1 630 . 58 SER CB C 63.6 0.03 1 631 . 58 SER HB2 H 3.88 0.01 2 632 . 58 SER HB3 H 3.87 0.01 2 633 . 58 SER C C 175.3 0.03 1 634 . 59 GLY N N 110.8 0.03 1 635 . 59 GLY H H 8.44 0.01 1 636 . 59 GLY CA C 45.3 0.03 1 637 . 59 GLY HA2 H 3.99 0.01 2 638 . 59 GLY HA3 H 4.00 0.01 2 639 . 59 GLY C C 174.4 0.03 1 640 . 60 SER N N 115.3 0.03 1 641 . 60 SER H H 8.21 0.01 1 642 . 60 SER CA C 58.5 0.03 1 643 . 60 SER HA H 4.77 0.01 1 644 . 60 SER CB C 63.6 0.03 1 645 . 60 SER HB2 H 3.87 0.01 2 646 . 60 SER HB3 H 3.91 0.01 2 647 . 60 SER C C 174.0 0.03 1 648 . 61 CYS N N 121.5 0.03 1 649 . 61 CYS H H 8.25 0.01 1 650 . 61 CYS CA C 56.5 0.03 1 651 . 61 CYS HA H 4.47 0.01 1 652 . 61 CYS CB C 27.9 0.03 1 653 . 61 CYS HB2 H 2.93 0.01 2 654 . 61 CYS HB3 H 2.90 0.01 2 655 . 62 LYS CA C 57.4 0.03 1 656 . 62 LYS HA H 4.09 0.01 1 657 . 62 LYS CB C 33.0 0.03 1 658 . 62 LYS HB2 H 2.01 0.01 2 659 . 62 LYS HB3 H 2.00 0.01 2 660 . 62 LYS CG C 25.0 0.03 1 661 . 62 LYS HG2 H 1.30 0.01 2 662 . 62 LYS HG3 H 1.31 0.01 2 663 . 62 LYS CD C 28.9 0.03 1 664 . 62 LYS HD2 H 1.74 0.01 2 665 . 62 LYS HD3 H 1.77 0.01 2 666 . 62 LYS CE C 41.8 0.03 1 667 . 62 LYS HE2 H 3.00 0.01 2 668 . 62 LYS HE3 H 3.10 0.01 2 669 . 62 LYS C C 176.6 0.03 1 670 . 63 SER N N 115.9 0.03 1 671 . 63 SER H H 8.25 0.01 1 672 . 63 SER CA C 58.2 0.03 1 673 . 63 SER HA H 4.47 0.01 1 674 . 63 SER CB C 63.8 0.03 1 675 . 63 SER HB2 H 3.88 0.01 2 676 . 63 SER HB3 H 3.87 0.01 2 677 . 65 PRO CD C 50.6 0.03 1 678 . 65 PRO CA C 63.6 0.03 1 679 . 65 PRO HA H 4.39 0.01 1 680 . 65 PRO CB C 31.9 0.03 1 681 . 65 PRO HB2 H 2.31 0.01 2 682 . 65 PRO HB3 H 1.93 0.01 2 683 . 65 PRO CG C 27.4 0.03 1 684 . 65 PRO HG2 H 2.01 0.01 2 685 . 65 PRO HG3 H 2.03 0.01 2 686 . 65 PRO HD2 H 3.77 0.01 2 687 . 65 PRO HD3 H 3.76 0.01 2 688 . 65 PRO C C 177.2 0.03 1 689 . 66 GLU N N 119.5 0.03 1 690 . 66 GLU H H 8.61 0.01 1 691 . 66 GLU CA C 56.9 0.03 1 692 . 66 GLU HA H 4.24 0.01 1 693 . 66 GLU CB C 29.7 0.03 1 694 . 66 GLU HB2 H 1.98 0.01 2 695 . 66 GLU HB3 H 2.06 0.01 2 696 . 66 GLU CG C 36.2 0.03 1 697 . 66 GLU HG2 H 2.28 0.01 2 698 . 66 GLU HG3 H 2.27 0.01 2 699 . 66 GLU C C 177.1 0.03 1 700 . 67 GLY N N 109.7 0.03 1 701 . 67 GLY H H 8.29 0.01 1 702 . 67 GLY CA C 45.3 0.03 1 703 . 67 GLY HA2 H 3.99 0.01 2 704 . 67 GLY HA3 H 3.91 0.01 2 705 . 67 GLY C C 174.1 0.03 1 706 . 68 LYS N N 120.5 0.03 1 707 . 68 LYS H H 8.02 0.01 1 708 . 68 LYS CA C 55.6 0.03 1 709 . 68 LYS HA H 4.34 0.01 1 710 . 68 LYS CB C 33.2 0.03 1 711 . 68 LYS HB2 H 1.84 0.01 2 712 . 68 LYS HB3 H 1.72 0.01 2 713 . 68 LYS CG C 24.7 0.03 1 714 . 68 LYS HG2 H 1.43 0.01 2 715 . 68 LYS HG3 H 1.39 0.01 2 716 . 68 LYS CD C 28.8 0.03 1 717 . 68 LYS HD2 H 1.66 0.01 2 718 . 68 LYS HD3 H 1.67 0.01 2 719 . 68 LYS CE C 42.2 0.03 1 720 . 68 LYS HE2 H 2.99 0.01 1 721 . 68 LYS HE3 H 2.99 0.01 1 722 . 68 LYS C C 176.2 0.03 1 723 . 69 ALA N N 124.6 0.03 1 724 . 69 ALA H H 8.30 0.01 1 725 . 69 ALA CA C 52.4 0.03 1 726 . 69 ALA HA H 4.33 0.01 1 727 . 69 ALA HB H 1.38 0.01 1 728 . 69 ALA CB C 19.3 0.03 1 729 . 69 ALA C C 177.4 0.03 1 730 . 70 CYS N N 117.9 0.03 1 731 . 70 CYS H H 8.24 0.01 1 732 . 70 CYS CA C 57.8 0.03 1 733 . 70 CYS HA H 4.48 0.01 1 734 . 70 CYS CB C 27.9 0.03 1 735 . 70 CYS HB2 H 2.90 0.01 2 736 . 70 CYS HB3 H 2.88 0.01 2 737 . 70 CYS C C 174.0 0.03 1 738 . 71 LEU N N 124.0 0.03 1 739 . 71 LEU H H 8.19 0.01 1 740 . 71 LEU CA C 54.7 0.03 1 741 . 71 LEU HA H 4.34 0.01 1 742 . 71 LEU CB C 42.2 0.03 1 743 . 71 LEU HB2 H 1.48 0.01 1 744 . 71 LEU HB3 H 1.61 0.01 1 745 . 71 LEU CG C 26.5 0.03 1 746 . 71 LEU HG H 1.53 0.01 1 747 . 71 LEU HD1 H 0.88 0.01 1 748 . 71 LEU HD2 H 0.78 0.01 1 749 . 71 LEU CD1 C 24.7 0.03 1 750 . 71 LEU CD2 C 23.4 0.03 1 751 . 71 LEU C C 176.9 0.03 1 752 . 72 ARG N N 123.1 0.03 1 753 . 72 ARG H H 8.54 0.01 1 754 . 72 ARG CA C 55.5 0.03 1 755 . 72 ARG HA H 4.22 0.01 1 756 . 72 ARG CB C 31.5 0.03 1 757 . 72 ARG HB2 H 1.13 0.01 1 758 . 72 ARG HB3 H 1.42 0.01 1 759 . 72 ARG CG C 27.0 0.03 1 760 . 72 ARG HG2 H 1.33 0.01 2 761 . 72 ARG HG3 H 1.49 0.01 2 762 . 72 ARG CD C 43.4 0.03 1 763 . 72 ARG HD2 H 3.08 0.01 2 764 . 72 ARG HD3 H 2.98 0.01 2 765 . 72 ARG C C 174.3 0.03 1 766 . 73 GLU N N 121.6 0.03 1 767 . 73 GLU H H 8.34 0.01 1 768 . 73 GLU CA C 55.0 0.03 1 769 . 73 GLU HA H 4.77 0.01 1 770 . 73 GLU CB C 32.7 0.03 1 771 . 73 GLU HB2 H 1.78 0.01 2 772 . 73 GLU HB3 H 1.80 0.01 2 773 . 73 GLU CG C 36.0 0.03 1 774 . 73 GLU HG2 H 1.88 0.01 2 775 . 73 GLU HG3 H 1.89 0.01 2 776 . 73 GLU C C 174.5 0.03 1 777 . 74 TRP N N 125.1 0.03 1 778 . 74 TRP H H 9.05 0.01 1 779 . 74 TRP CA C 56.6 0.03 1 780 . 74 TRP HA H 4.80 0.01 1 781 . 74 TRP CB C 32.7 0.03 1 782 . 74 TRP HB2 H 2.97 0.01 2 783 . 74 TRP HB3 H 2.94 0.01 2 784 . 74 TRP CD1 C 126.3 0.03 1 785 . 74 TRP CE3 C 119.8 0.03 1 786 . 74 TRP NE1 N 129.7 0.03 1 787 . 74 TRP HD1 H 6.89 0.01 1 788 . 74 TRP HE3 H 7.24 0.01 1 789 . 74 TRP CZ3 C 121.8 0.03 1 790 . 74 TRP CZ2 C 114.3 0.03 1 791 . 74 TRP HE1 H 10.30 0.01 1 792 . 74 TRP HZ3 H 7.01 0.01 1 793 . 74 TRP CH2 C 124.3 0.03 1 794 . 74 TRP HZ2 H 7.32 0.01 1 795 . 74 TRP HH2 H 7.14 0.01 1 796 . 74 TRP C C 174.1 0.03 1 797 . 75 TRP N N 121.3 0.03 1 798 . 75 TRP H H 9.17 0.01 1 799 . 75 TRP CA C 56.0 0.03 1 800 . 75 TRP HA H 5.30 0.01 1 801 . 75 TRP CB C 32.0 0.03 1 802 . 75 TRP HB2 H 2.92 0.01 2 803 . 75 TRP HB3 H 2.94 0.01 2 804 . 75 TRP CD1 C 125.1 0.03 1 805 . 75 TRP CE3 C 119.5 0.03 1 806 . 75 TRP NE1 N 128.7 0.03 1 807 . 75 TRP HD1 H 7.06 0.01 1 808 . 75 TRP HE3 H 7.16 0.01 1 809 . 75 TRP CZ3 C 121.4 0.03 1 810 . 75 TRP CZ2 C 114.4 0.03 1 811 . 75 TRP HE1 H 10.23 0.01 1 812 . 75 TRP HZ3 H 6.61 0.01 1 813 . 75 TRP CH2 C 123.6 0.03 1 814 . 75 TRP HZ2 H 7.28 0.01 1 815 . 75 TRP HH2 H 6.84 0.01 1 816 . 75 TRP C C 174.6 0.03 1 817 . 76 ALA N N 119.9 0.03 1 818 . 76 ALA H H 8.83 0.01 1 819 . 76 ALA CA C 50.2 0.03 1 820 . 76 ALA HA H 4.87 0.01 1 821 . 76 ALA HB H 1.33 0.01 1 822 . 76 ALA CB C 23.8 0.03 1 823 . 76 ALA C C 176.6 0.03 1 824 . 77 LEU N N 117.9 0.03 1 825 . 77 LEU H H 8.86 0.01 1 826 . 77 LEU CA C 55.0 0.03 1 827 . 77 LEU HA H 4.74 0.01 1 828 . 77 LEU CB C 41.8 0.03 1 829 . 77 LEU HB2 H 1.65 0.01 2 830 . 77 LEU HB3 H 1.56 0.01 2 831 . 77 LEU CG C 27.0 0.03 1 832 . 77 LEU HG H 1.68 0.01 1 833 . 77 LEU HD1 H 0.95 0.01 1 834 . 77 LEU HD2 H 0.97 0.01 1 835 . 77 LEU CD1 C 23.0 0.03 1 836 . 77 LEU CD2 C 22.9 0.03 1 837 . 77 LEU C C 177.4 0.03 1 838 . 78 ARG N N 121.3 0.03 1 839 . 78 ARG H H 7.66 0.01 1 840 . 78 ARG CA C 55.6 0.03 1 841 . 78 ARG HA H 4.23 0.01 1 842 . 78 ARG CB C 31.0 0.03 1 843 . 78 ARG HB2 H 1.76 0.01 2 844 . 78 ARG HB3 H 1.31 0.01 2 845 . 78 ARG CG C 27.5 0.03 1 846 . 78 ARG HG2 H 1.45 0.01 2 847 . 78 ARG HG3 H 1.43 0.01 2 848 . 78 ARG CD C 43.1 0.03 1 849 . 78 ARG HD2 H 3.07 0.01 2 850 . 78 ARG HD3 H 3.08 0.01 2 stop_ save_