data_6453 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of YggX from Escherichia coli ; _BMRB_accession_number 6453 _BMRB_flat_file_name bmr6453.str _Entry_type original _Submission_date 2005-01-07 _Accession_date 2005-01-07 _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 Osborne Michael J. . 2 Siddiqui Nadeem . . 3 Dirk Landgraf . . 4 Pablo Pomposiello J. . 5 Kalle Gehring . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 533 "13C chemical shifts" 330 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-12-14 original author . stop_ _Original_release_date 2005-12-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The solution structure of the oxidative stress-related protein YggX from Escherichia coli.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15883188 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Osborne Michael J. . 2 Siddiqui Nadeem . . 3 Landgraf Dirk . . 4 Pomposiello Pablo J. . 5 Gehring Kalle . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 14 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1673 _Page_last 1678 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_system_yggx _Saveframe_category molecular_system _Mol_system_name yggx _Abbreviation_common yggx _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label yggx $yggx 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_yggx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common yggx _Abbreviation_common yggx _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; MGSRTIFCTFLQREAEGQDF QLYPGELGKRIYNEISKEAW AQWQHKQTMLINEKKLNMMN AEHRKLLEQEMVNFLFEGKE VHIEGYTPEDKKLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 SER 4 ARG 5 THR 6 ILE 7 PHE 8 CYS 9 THR 10 PHE 11 LEU 12 GLN 13 ARG 14 GLU 15 ALA 16 GLU 17 GLY 18 GLN 19 ASP 20 PHE 21 GLN 22 LEU 23 TYR 24 PRO 25 GLY 26 GLU 27 LEU 28 GLY 29 LYS 30 ARG 31 ILE 32 TYR 33 ASN 34 GLU 35 ILE 36 SER 37 LYS 38 GLU 39 ALA 40 TRP 41 ALA 42 GLN 43 TRP 44 GLN 45 HIS 46 LYS 47 GLN 48 THR 49 MET 50 LEU 51 ILE 52 ASN 53 GLU 54 LYS 55 LYS 56 LEU 57 ASN 58 MET 59 MET 60 ASN 61 ALA 62 GLU 63 HIS 64 ARG 65 LYS 66 LEU 67 LEU 68 GLU 69 GLN 70 GLU 71 MET 72 VAL 73 ASN 74 PHE 75 LEU 76 PHE 77 GLU 78 GLY 79 LYS 80 GLU 81 VAL 82 HIS 83 ILE 84 GLU 85 GLY 86 TYR 87 THR 88 PRO 89 GLU 90 ASP 91 LYS 92 LYS 93 LEU 94 GLU 95 HIS 96 HIS 97 HIS 98 HIS 99 HIS 100 HIS 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 1YHD "The Solution Structure Of Yggx From Escherichia Coli" 100.00 100 100.00 100.00 8.42e-67 DBJ BAB37261 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 90.00 91 100.00 100.00 3.59e-59 DBJ BAE77025 "protein that protects iron-sulfur proteins against oxidative damage [Escherichia coli str. K-12 substr. W3110]" 90.00 91 100.00 100.00 3.59e-59 DBJ BAG66700 "predicted protein [Escherichia coli O111:H-]" 90.00 91 100.00 100.00 3.59e-59 DBJ BAG78755 "conserved hypothetical protein [Escherichia coli SE11]" 90.00 91 100.00 100.00 3.59e-59 DBJ BAI27249 "YggX protein [Escherichia coli O26:H11 str. 11368]" 90.00 91 100.00 100.00 3.59e-59 EMBL CAP77399 "Fe(2+)-trafficking protein [Escherichia coli LF82]" 90.00 91 98.89 100.00 1.51e-58 EMBL CAQ33272 "protein that protects iron-sulfur proteins against oxidative damage [Escherichia coli BL21(DE3)]" 90.00 91 100.00 100.00 3.59e-59 EMBL CAQ90397 "protein that protects iron-sulfur proteins against oxidative damage [Escherichia fergusonii ATCC 35469]" 90.00 91 100.00 100.00 3.59e-59 EMBL CAQ99910 "protein that protects iron-sulfur proteins against oxidative damage [Escherichia coli IAI1]" 90.00 91 100.00 100.00 3.59e-59 EMBL CAR04479 "protein that protects iron-sulfur proteins against oxidative damage [Escherichia coli S88]" 90.00 91 100.00 100.00 3.59e-59 GB AAA69129 "ORF_o91 [Escherichia coli str. K-12 substr. MG1655]" 90.00 91 100.00 100.00 3.59e-59 GB AAC75999 "oxidative damage protective factor for iron-sulfur proteins [Escherichia coli str. K-12 substr. MG1655]" 90.00 91 100.00 100.00 3.59e-59 GB AAG58093 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 90.00 91 100.00 100.00 3.59e-59 GB AAN44440 "conserved hypothetical protein [Shigella flexneri 2a str. 301]" 90.00 91 100.00 100.00 3.59e-59 GB AAN81998 "Protein yggX [Escherichia coli CFT073]" 90.00 91 98.89 100.00 1.51e-58 REF NP_289534 "hypothetical protein Z4307 [Escherichia coli O157:H7 str. EDL933]" 90.00 91 100.00 100.00 3.59e-59 REF NP_311865 "hypothetical protein ECs3838 [Escherichia coli O157:H7 str. Sakai]" 90.00 91 100.00 100.00 3.59e-59 REF NP_417437 "oxidative damage protective factor for iron-sulfur proteins [Escherichia coli str. K-12 substr. MG1655]" 90.00 91 100.00 100.00 3.59e-59 REF NP_708733 "oxidative damage protection protein [Shigella flexneri 2a str. 301]" 90.00 91 100.00 100.00 3.59e-59 REF NP_755425 "hypothetical protein c3550 [Escherichia coli CFT073]" 90.00 91 98.89 100.00 1.51e-58 SP A1AFE8 "RecName: Full=Probable Fe(2+)-trafficking protein [Escherichia coli APEC O1]" 90.00 91 100.00 100.00 3.59e-59 SP A7ZR88 "RecName: Full=Probable Fe(2+)-trafficking protein [Escherichia coli E24377A]" 90.00 91 100.00 100.00 3.59e-59 SP B1ISK7 "RecName: Full=Probable Fe(2+)-trafficking protein [Escherichia coli ATCC 8739]" 90.00 91 100.00 100.00 3.59e-59 SP B1LDH2 "RecName: Full=Probable Fe(2+)-trafficking protein [Escherichia coli SMS-3-5]" 90.00 91 100.00 100.00 3.59e-59 SP B1XFC2 "RecName: Full=Probable Fe(2+)-trafficking protein [Escherichia coli str. K-12 substr. DH10B]" 90.00 91 100.00 100.00 3.59e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Plasmid $yggx 'E. coli' 562 Eubacteria . Escherichia coli pET28b 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 $yggx 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $yggx . mM 0.5 1.2 '[U-95% 13C; U-95% 15N]' NaCl 150 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_NMRpipe _Saveframe_category software _Name NMRpipe _Version . _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRVIEW _Version . _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HBHA(CBCACO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label . save_ save_C(CO)NH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _Sample_label . save_ save_HC(CO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH-TOCSY _Sample_label . save_ save_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_3D_15N-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-NOESY' _Sample_label . save_ save_3D_13C-NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-NOESY' _Sample_label . save_ save_4D_13C-13C-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-13C-NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-13C-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.3 0.1 pH temperature 303 0.2 K 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 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name yggx _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 GLY CA C 43.78 0.25 1 2 . 2 GLY HA3 H 4.08 0.03 2 3 . 3 SER N N 116.18 0.15 1 4 . 3 SER H H 8.36 0.03 1 5 . 3 SER CA C 56.90 0.25 1 6 . 3 SER HA H 4.50 0.03 1 7 . 3 SER CB C 62.77 0.25 1 8 . 3 SER HB3 H 3.85 0.03 2 9 . 4 ARG N N 124.19 0.15 1 10 . 4 ARG H H 8.82 0.03 1 11 . 4 ARG CA C 54.40 0.25 1 12 . 4 ARG HA H 4.54 0.03 1 13 . 4 ARG CB C 30.58 0.25 1 14 . 4 ARG HB3 H 1.72 0.03 2 15 . 4 ARG HB2 H 1.65 0.03 2 16 . 4 ARG CG C 26.40 0.25 1 17 . 4 ARG HG3 H 1.34 0.03 2 18 . 4 ARG HG2 H 1.49 0.03 2 19 . 4 ARG CD C 42.17 0.25 1 20 . 4 ARG HD3 H 3.19 0.03 2 21 . 5 THR N N 122.37 0.15 1 22 . 5 THR H H 8.64 0.03 1 23 . 5 THR CA C 61.12 0.25 1 24 . 5 THR HA H 4.69 0.03 1 25 . 5 THR CB C 68.74 0.25 1 26 . 5 THR HB H 3.94 0.03 1 27 . 5 THR CG2 C 20.63 0.25 1 28 . 5 THR HG2 H 1.12 0.03 1 29 . 6 ILE N N 119.63 0.15 1 30 . 6 ILE H H 8.84 0.03 1 31 . 6 ILE CA C 57.42 0.25 1 32 . 6 ILE HA H 4.76 0.03 1 33 . 6 ILE CB C 41.40 0.25 1 34 . 6 ILE HB H 1.82 0.03 1 35 . 6 ILE CG1 C 23.92 0.25 2 36 . 6 ILE HG13 H 0.63 0.03 9 37 . 6 ILE HG12 H 0.99 0.03 9 38 . 6 ILE CD1 C 13.20 0.25 1 39 . 6 ILE HD1 H 0.57 0.03 1 40 . 6 ILE CG2 C 17.02 0.25 2 41 . 6 ILE HG2 H 0.74 0.03 4 42 . 7 PHE N N 121.33 0.15 1 43 . 7 PHE H H 8.41 0.03 1 44 . 7 PHE CA C 57.59 0.25 1 45 . 7 PHE HA H 4.30 0.03 1 46 . 7 PHE CB C 37.21 0.25 1 47 . 7 PHE HB3 H 3.04 0.03 2 48 . 7 PHE HB2 H 2.82 0.03 2 49 . 7 PHE CD1 C 130.38 0.25 2 50 . 7 PHE HD1 H 7.00 0.03 2 51 . 7 PHE CE1 C 130.28 0.25 2 52 . 7 PHE HE1 H 7.09 0.03 2 53 . 8 CYS N N 132.93 0.15 1 54 . 8 CYS H H 7.80 0.03 1 55 . 8 CYS CA C 57.96 0.25 1 56 . 8 CYS HA H 4.60 0.03 1 57 . 8 CYS CB C 30.13 0.25 1 58 . 8 CYS HB3 H 3.09 0.03 2 59 . 8 CYS HB2 H 2.66 0.03 2 60 . 9 THR N N 125.24 0.15 1 61 . 9 THR H H 9.70 0.03 1 62 . 9 THR CA C 63.25 0.25 1 63 . 9 THR HA H 4.04 0.03 1 64 . 9 THR CB C 67.93 0.25 1 65 . 9 THR HB H 4.36 0.03 1 66 . 9 THR CG2 C 21.39 0.25 1 67 . 9 THR HG2 H 1.54 0.03 1 68 . 10 PHE N N 126.43 0.15 1 69 . 10 PHE H H 9.21 0.03 1 70 . 10 PHE CA C 59.86 0.25 1 71 . 10 PHE HA H 4.39 0.03 1 72 . 10 PHE CB C 39.00 0.25 1 73 . 10 PHE HB3 H 3.15 0.03 2 74 . 10 PHE HB2 H 3.03 0.03 2 75 . 10 PHE CD1 C 130.15 0.25 2 76 . 10 PHE HD1 H 7.09 0.03 2 77 . 10 PHE CE1 C 130.52 0.25 2 78 . 10 PHE HE1 H 6.82 0.03 2 79 . 11 LEU N N 123.43 0.15 1 80 . 11 LEU H H 10.23 0.03 1 81 . 11 LEU CA C 54.15 0.25 1 82 . 11 LEU HA H 3.95 0.03 1 83 . 11 LEU CB C 41.70 0.25 1 84 . 11 LEU HB3 H 1.63 0.03 2 85 . 11 LEU HB2 H 1.35 0.03 2 86 . 11 LEU CG C 26.80 0.25 1 87 . 11 LEU HG H 2.26 0.03 1 88 . 11 LEU CD1 C 25.00 0.25 2 89 . 11 LEU HD1 H 0.87 0.03 4 90 . 11 LEU CD2 C 20.80 0.25 2 91 . 11 LEU HD2 H 0.91 0.03 4 92 . 12 GLN N N 114.50 0.15 1 93 . 12 GLN H H 8.43 0.03 1 94 . 12 GLN CA C 54.91 0.25 1 95 . 12 GLN HA H 3.39 0.03 1 96 . 12 GLN CB C 23.72 0.25 1 97 . 12 GLN HB3 H 2.33 0.03 2 98 . 12 GLN HB2 H 2.16 0.03 2 99 . 12 GLN CG C 32.65 0.25 1 100 . 12 GLN HG3 H 2.21 0.03 2 101 . 12 GLN HG2 H 2.09 0.03 2 102 . 12 GLN NE2 N 115.72 0.15 1 103 . 12 GLN HE21 H 7.28 0.03 2 104 . 12 GLN HE22 H 8.21 0.03 2 105 . 13 ARG N N 111.18 0.15 1 106 . 13 ARG H H 6.70 0.03 1 107 . 13 ARG CA C 52.94 0.25 1 108 . 13 ARG HA H 4.35 0.03 1 109 . 13 ARG CB C 30.57 0.25 1 110 . 13 ARG HB3 H 2.04 0.03 2 111 . 13 ARG HB2 H 1.65 0.03 2 112 . 13 ARG CG C 24.32 0.25 1 113 . 13 ARG HG3 H 1.29 0.03 2 114 . 13 ARG HG2 H 1.20 0.03 2 115 . 13 ARG CD C 42.19 0.25 1 116 . 13 ARG HD3 H 3.09 0.03 2 117 . 13 ARG HD2 H 3.16 0.03 2 118 . 14 GLU N N 120.28 0.15 1 119 . 14 GLU H H 8.56 0.03 1 120 . 14 GLU CA C 55.53 0.25 1 121 . 14 GLU HA H 5.03 0.03 1 122 . 14 GLU CB C 28.70 0.25 1 123 . 14 GLU HB3 H 2.00 0.03 2 124 . 14 GLU HB2 H 1.83 0.03 2 125 . 14 GLU CG C 36.02 0.25 1 126 . 14 GLU HG3 H 2.20 0.03 2 127 . 14 GLU HG2 H 2.40 0.03 2 128 . 15 ALA N N 127.21 0.15 1 129 . 15 ALA H H 9.40 0.03 1 130 . 15 ALA CA C 50.19 0.25 1 131 . 15 ALA HA H 4.63 0.03 1 132 . 15 ALA CB C 22.34 0.25 1 133 . 15 ALA HB H 1.45 0.03 1 134 . 16 GLU N N 119.58 0.15 1 135 . 16 GLU H H 8.45 0.03 1 136 . 16 GLU CA C 56.17 0.25 1 137 . 16 GLU HA H 4.54 0.03 1 138 . 16 GLU CB C 29.30 0.25 1 139 . 16 GLU HB3 H 2.07 0.03 2 140 . 16 GLU CG C 35.31 0.25 1 141 . 16 GLU HG3 H 2.50 0.03 1 142 . 16 GLU HG2 H 2.50 0.03 1 143 . 17 GLY N N 113.30 0.15 1 144 . 17 GLY H H 9.10 0.03 1 145 . 17 GLY CA C 43.36 0.25 1 146 . 17 GLY HA3 H 4.12 0.03 2 147 . 17 GLY HA2 H 3.28 0.03 2 148 . 18 GLN N N 119.20 0.15 1 149 . 18 GLN H H 9.80 0.03 1 150 . 18 GLN CA C 55.35 0.25 1 151 . 18 GLN HA H 4.00 0.03 1 152 . 18 GLN CB C 28.99 0.25 1 153 . 18 GLN HB3 H 1.77 0.03 2 154 . 18 GLN HB2 H 2.25 0.03 2 155 . 18 GLN CG C 32.99 0.25 1 156 . 18 GLN HG3 H 2.53 0.03 2 157 . 18 GLN HG2 H 2.14 0.03 2 158 . 18 GLN NE2 N 108.51 0.15 1 159 . 18 GLN HE21 H 7.08 0.03 2 160 . 19 ASP N N 119.61 0.15 1 161 . 19 ASP H H 8.84 0.03 1 162 . 19 ASP CA C 55.35 0.25 1 163 . 19 ASP HA H 4.52 0.03 1 164 . 19 ASP CB C 40.59 0.25 1 165 . 19 ASP HB3 H 2.49 0.03 2 166 . 19 ASP HB2 H 2.36 0.03 2 167 . 20 PHE N N 114.20 0.15 1 168 . 20 PHE H H 7.62 0.03 1 169 . 20 PHE CA C 54.11 0.25 1 170 . 20 PHE HA H 4.73 0.03 1 171 . 20 PHE CB C 40.50 0.25 1 172 . 20 PHE HB3 H 3.15 0.03 2 173 . 20 PHE HB2 H 2.72 0.03 2 174 . 20 PHE CD1 C 131.32 0.25 2 175 . 20 PHE HD1 H 7.10 0.03 2 176 . 20 PHE CE1 C 130.14 0.25 2 177 . 20 PHE HE1 H 7.34 0.03 2 178 . 21 GLN N N 123.29 0.15 1 179 . 21 GLN H H 8.71 0.03 1 180 . 21 GLN CA C 54.59 0.25 1 181 . 21 GLN HA H 3.99 0.03 1 182 . 21 GLN CB C 25.84 0.25 1 183 . 21 GLN HB3 H 1.70 0.03 2 184 . 21 GLN HB2 H 1.32 0.03 2 185 . 21 GLN CG C 31.99 0.25 1 186 . 21 GLN HG3 H 2.23 0.03 2 187 . 21 GLN HG2 H 2.11 0.03 2 188 . 21 GLN NE2 N 110.80 0.15 1 189 . 21 GLN HE21 H 7.82 0.03 2 190 . 21 GLN HE22 H 6.51 0.03 2 191 . 22 LEU N N 127.67 0.15 1 192 . 22 LEU H H 7.87 0.03 1 193 . 22 LEU CA C 54.60 0.25 1 194 . 22 LEU HA H 4.23 0.03 1 195 . 22 LEU CB C 42.03 0.25 1 196 . 22 LEU HB3 H 1.35 0.03 2 197 . 22 LEU CG C 25.66 0.25 1 198 . 22 LEU HG H 1.69 0.03 1 199 . 22 LEU CD1 C 24.00 0.25 2 200 . 22 LEU HD1 H 0.70 0.03 4 201 . 22 LEU CD2 C 22.54 0.25 2 202 . 22 LEU HD2 H 0.73 0.03 4 203 . 23 TYR N N 121.92 0.15 1 204 . 23 TYR H H 8.07 0.03 1 205 . 23 TYR CA C 54.06 0.25 1 206 . 23 TYR HA H 4.89 0.03 1 207 . 23 TYR CB C 39.79 0.25 1 208 . 23 TYR HB3 H 2.98 0.03 2 209 . 23 TYR HB2 H 2.66 0.03 2 210 . 23 TYR CD1 C 132.17 0.25 2 211 . 23 TYR HD1 H 7.21 0.03 2 212 . 23 TYR CE1 C 117.14 0.25 2 213 . 23 TYR HE1 H 6.95 0.03 2 214 . 24 PRO CA C 61.43 0.25 1 215 . 24 PRO HA H 4.47 0.03 1 216 . 24 PRO CB C 31.83 0.25 1 217 . 24 PRO HB3 H 2.20 0.03 2 218 . 24 PRO HB2 H 1.86 0.03 2 219 . 24 PRO CG C 25.70 0.25 1 220 . 24 PRO HG3 H 1.73 0.03 2 221 . 24 PRO HG2 H 1.82 0.03 2 222 . 24 PRO CD C 49.12 0.25 1 223 . 24 PRO HD3 H 3.44 0.03 2 224 . 24 PRO HD2 H 2.65 0.03 2 225 . 25 GLY N N 106.06 0.15 1 226 . 25 GLY H H 8.39 0.03 1 227 . 25 GLY CA C 44.00 0.25 1 228 . 25 GLY HA3 H 4.16 0.03 2 229 . 25 GLY HA2 H 3.93 0.03 2 230 . 26 GLU N N 121.16 0.15 1 231 . 26 GLU H H 8.67 0.03 1 232 . 26 GLU CA C 58.05 0.25 1 233 . 26 GLU HA H 3.95 0.03 1 234 . 26 GLU CB C 27.90 0.25 1 235 . 26 GLU HB3 H 2.03 0.03 2 236 . 26 GLU CG C 35.03 0.25 1 237 . 26 GLU HG3 H 2.35 0.03 2 238 . 27 LEU N N 121.77 0.15 1 239 . 27 LEU H H 8.92 0.03 1 240 . 27 LEU CA C 56.18 0.25 1 241 . 27 LEU HA H 4.17 0.03 1 242 . 27 LEU CB C 40.20 0.25 1 243 . 27 LEU HB3 H 1.69 0.03 2 244 . 27 LEU CG C 26.11 0.25 1 245 . 27 LEU HG H 1.45 0.03 1 246 . 27 LEU CD1 C 24.23 0.25 2 247 . 27 LEU HD1 H 0.73 0.03 4 248 . 27 LEU CD2 C 21.90 0.25 2 249 . 27 LEU HD2 H 0.83 0.03 4 250 . 28 GLY N N 104.80 0.15 1 251 . 28 GLY H H 7.36 0.03 1 252 . 28 GLY CA C 46.13 0.25 1 253 . 28 GLY HA3 H 4.48 0.03 2 254 . 28 GLY HA2 H 3.77 0.03 2 255 . 29 LYS N N 125.40 0.15 1 256 . 29 LYS H H 8.18 0.03 1 257 . 29 LYS CA C 58.40 0.25 1 258 . 29 LYS HA H 3.98 0.03 1 259 . 29 LYS CB C 30.83 0.25 1 260 . 29 LYS HB3 H 1.94 0.03 2 261 . 29 LYS CG C 28.17 0.25 1 262 . 29 LYS HG3 H 1.44 0.03 2 263 . 29 LYS CD C 23.57 0.25 1 264 . 29 LYS HD3 H 1.71 0.03 2 265 . 29 LYS HE3 H 3.02 0.03 2 266 . 30 ARG N N 120.86 0.15 1 267 . 30 ARG H H 7.97 0.03 1 268 . 30 ARG CA C 59.20 0.25 1 269 . 30 ARG HA H 4.17 0.03 1 270 . 30 ARG CB C 28.52 0.25 1 271 . 30 ARG HB3 H 1.90 0.03 2 272 . 30 ARG CG C 26.01 0.25 1 273 . 30 ARG HG3 H 1.75 0.03 2 274 . 30 ARG HG2 H 1.43 0.03 2 275 . 30 ARG CD C 42.17 0.25 1 276 . 30 ARG HD3 H 2.81 0.03 2 277 . 30 ARG HD2 H 2.19 0.03 2 278 . 31 ILE N N 118.82 0.15 1 279 . 31 ILE H H 8.43 0.03 1 280 . 31 ILE CA C 64.45 0.25 1 281 . 31 ILE HA H 3.70 0.03 1 282 . 31 ILE CB C 37.24 0.25 1 283 . 31 ILE HB H 1.97 0.03 1 284 . 31 ILE CG1 C 29.96 0.25 2 285 . 31 ILE HG13 H 0.97 0.03 9 286 . 31 ILE HG12 H 2.10 0.03 9 287 . 31 ILE CD1 C 13.06 0.25 1 288 . 31 ILE HD1 H 0.80 0.03 1 289 . 31 ILE CG2 C 17.09 0.25 2 290 . 31 ILE HG2 H 0.66 0.03 4 291 . 32 TYR N N 118.44 0.15 1 292 . 32 TYR H H 8.03 0.03 1 293 . 32 TYR CA C 59.65 0.25 1 294 . 32 TYR HA H 4.07 0.03 1 295 . 32 TYR CB C 37.56 0.25 1 296 . 32 TYR HB3 H 3.15 0.03 2 297 . 32 TYR HB2 H 2.92 0.03 2 298 . 32 TYR CD1 C 131.34 0.25 2 299 . 32 TYR HD1 H 6.79 0.03 2 300 . 32 TYR CE1 C 116.97 0.25 2 301 . 32 TYR HE1 H 6.47 0.03 2 302 . 33 ASN N N 117.84 0.15 1 303 . 33 ASN H H 8.55 0.03 1 304 . 33 ASN CA C 53.93 0.25 1 305 . 33 ASN HA H 4.55 0.03 1 306 . 33 ASN CB C 38.48 0.25 1 307 . 33 ASN HB3 H 3.13 0.03 2 308 . 33 ASN HB2 H 2.91 0.03 2 309 . 33 ASN ND2 N 111.28 0.15 1 310 . 33 ASN HD21 H 6.93 0.03 2 311 . 33 ASN HD22 H 7.59 0.03 2 312 . 34 GLU N N 115.11 0.15 1 313 . 34 GLU H H 8.28 0.03 1 314 . 34 GLU CA C 56.67 0.25 1 315 . 34 GLU HA H 4.85 0.03 1 316 . 34 GLU CB C 32.00 0.25 1 317 . 34 GLU HB3 H 2.72 0.03 2 318 . 34 GLU HB2 H 2.33 0.03 2 319 . 34 GLU CG C 35.73 0.25 1 320 . 34 GLU HG3 H 2.48 0.03 2 321 . 35 ILE N N 118.29 0.15 1 322 . 35 ILE H H 8.22 0.03 1 323 . 35 ILE CA C 55.40 0.25 1 324 . 35 ILE HA H 5.39 0.03 1 325 . 35 ILE CB C 34.40 0.25 1 326 . 35 ILE HB H 2.71 0.03 1 327 . 35 ILE CG1 C 25.74 0.25 2 328 . 35 ILE HG13 H 1.75 0.03 9 329 . 35 ILE HG12 H 1.06 0.03 9 330 . 35 ILE CD1 C 8.61 0.25 1 331 . 35 ILE HD1 H 0.63 0.03 1 332 . 35 ILE CG2 C 17.05 0.25 2 333 . 35 ILE HG2 H 1.13 0.03 4 334 . 36 SER N N 132.12 0.15 1 335 . 36 SER H H 10.74 0.03 1 336 . 36 SER CA C 58.00 0.25 1 337 . 36 SER HA H 4.23 0.03 1 338 . 36 SER CB C 65.15 0.25 1 339 . 36 SER HB3 H 3.96 0.03 2 340 . 36 SER HB2 H 4.61 0.03 2 341 . 37 LYS N N 118.44 0.15 1 342 . 37 LYS H H 8.51 0.03 1 343 . 37 LYS CA C 59.83 0.25 1 344 . 37 LYS HA H 4.01 0.03 1 345 . 37 LYS CB C 31.84 0.25 1 346 . 37 LYS HB3 H 1.93 0.03 2 347 . 37 LYS CG C 25.57 0.25 1 348 . 37 LYS HG3 H 1.36 0.03 2 349 . 37 LYS CD C 29.00 0.25 1 350 . 37 LYS HD3 H 1.73 0.03 2 351 . 37 LYS HD2 H 1.59 0.03 2 352 . 37 LYS CE C 40.50 0.25 1 353 . 37 LYS HE3 H 3.04 0.03 2 354 . 37 LYS HE2 H 3.28 0.03 2 355 . 38 GLU N N 120.56 0.15 1 356 . 38 GLU H H 8.99 0.03 1 357 . 38 GLU CA C 58.29 0.25 1 358 . 38 GLU HA H 4.14 0.03 1 359 . 38 GLU CB C 28.20 0.25 1 360 . 38 GLU HB3 H 2.20 0.03 2 361 . 38 GLU HB2 H 2.09 0.03 2 362 . 38 GLU CG C 35.36 0.25 1 363 . 38 GLU HG3 H 2.32 0.03 2 364 . 39 ALA N N 123.20 0.15 1 365 . 39 ALA H H 8.20 0.03 1 366 . 39 ALA CA C 53.95 0.25 1 367 . 39 ALA HA H 3.73 0.03 1 368 . 39 ALA CB C 20.60 0.25 1 369 . 39 ALA HB H 1.38 0.03 1 370 . 40 TRP N N 119.05 0.15 1 371 . 40 TRP H H 8.81 0.03 1 372 . 40 TRP CA C 58.27 0.25 1 373 . 40 TRP HA H 4.37 0.03 1 374 . 40 TRP CB C 28.35 0.25 1 375 . 40 TRP HB3 H 3.35 0.03 2 376 . 40 TRP CD1 C 125.73 0.25 2 377 . 40 TRP HD1 H 7.18 0.03 1 378 . 40 TRP NE1 N 128.44 0.15 1 379 . 40 TRP HE1 H 10.02 0.03 2 380 . 40 TRP CZ2 C 113.97 0.25 2 381 . 40 TRP HZ2 H 7.71 0.03 2 382 . 40 TRP CH2 C 123.30 0.03 1 383 . 40 TRP HH2 H 7.39 0.03 1 384 . 40 TRP CZ3 C 122.12 0.25 2 385 . 40 TRP HZ3 H 6.98 0.03 2 386 . 40 TRP CE3 C 117.85 0.25 2 387 . 40 TRP HE3 H 7.29 0.03 2 388 . 41 ALA N N 120.27 0.15 1 389 . 41 ALA H H 8.20 0.03 1 390 . 41 ALA CA C 53.53 0.25 1 391 . 41 ALA HA H 4.08 0.03 1 392 . 41 ALA CB C 16.49 0.25 1 393 . 41 ALA HB H 1.55 0.03 1 394 . 42 GLN N N 118.29 0.15 1 395 . 42 GLN H H 7.66 0.03 1 396 . 42 GLN CA C 58.02 0.25 1 397 . 42 GLN HA H 4.07 0.03 1 398 . 42 GLN CB C 26.00 0.25 1 399 . 42 GLN HB3 H 2.41 0.03 2 400 . 42 GLN HB2 H 2.35 0.03 2 401 . 42 GLN CG C 32.87 0.25 1 402 . 42 GLN HG3 H 2.49 0.03 2 403 . 42 GLN HG2 H 2.78 0.03 2 404 . 42 GLN NE2 N 111.06 0.15 1 405 . 42 GLN HE21 H 7.62 0.03 2 406 . 42 GLN HE22 H 6.92 0.03 2 407 . 43 TRP N N 122.43 0.15 1 408 . 43 TRP H H 8.05 0.03 1 409 . 43 TRP CA C 57.11 0.25 1 410 . 43 TRP HA H 3.93 0.03 1 411 . 43 TRP CB C 27.47 0.25 1 412 . 43 TRP HB3 H 2.81 0.03 2 413 . 43 TRP HB2 H 3.03 0.03 2 414 . 43 TRP CD1 C 125.50 0.25 2 415 . 43 TRP HD1 H 4.89 0.03 1 416 . 43 TRP NE1 N 127.60 0.15 1 417 . 43 TRP HE1 H 9.45 0.03 2 418 . 43 TRP CZ2 C 113.74 0.25 3 419 . 43 TRP HZ2 H 7.23 0.03 3 420 . 43 TRP CH2 C 122.12 0.03 1 421 . 43 TRP HH2 H 6.78 0.03 1 422 . 43 TRP CZ3 C 119.08 0.25 2 423 . 43 TRP HZ3 H 6.45 0.03 2 424 . 43 TRP CE3 C 120.82 0.25 2 425 . 43 TRP HE3 H 6.70 0.03 2 426 . 44 GLN N N 117.54 0.15 1 427 . 44 GLN H H 8.43 0.03 1 428 . 44 GLN CA C 57.48 0.25 1 429 . 44 GLN HA H 2.81 0.03 1 430 . 44 GLN CB C 26.49 0.25 1 431 . 44 GLN HB3 H 1.75 0.03 2 432 . 44 GLN HB2 H 1.85 0.03 2 433 . 44 GLN CG C 33.04 0.25 1 434 . 44 GLN HG3 H 1.60 0.03 2 435 . 44 GLN HG2 H 1.98 0.03 2 436 . 44 GLN NE2 N 112.85 0.15 1 437 . 44 GLN HE21 H 6.94 0.03 2 438 . 44 GLN HE22 H 6.17 0.03 2 439 . 45 HIS N N 116.80 0.15 1 440 . 45 HIS H H 7.30 0.03 1 441 . 45 HIS CA C 57.57 0.25 1 442 . 45 HIS HA H 4.21 0.03 1 443 . 45 HIS CB C 27.77 0.25 1 444 . 45 HIS HB3 H 3.12 0.03 2 445 . 45 HIS CD2 C 118.46 0.25 1 446 . 45 HIS HD2 H 7.09 0.03 2 447 . 46 LYS N N 122.07 0.15 1 448 . 46 LYS H H 7.16 0.03 1 449 . 46 LYS CA C 56.90 0.25 1 450 . 46 LYS HA H 3.66 0.03 1 451 . 46 LYS CB C 29.79 0.25 1 452 . 46 LYS HB3 H 1.32 0.03 2 453 . 46 LYS HB2 H 1.27 0.03 2 454 . 46 LYS CG C 23.56 0.25 1 455 . 46 LYS HG3 H 1.08 0.03 2 456 . 46 LYS HG2 H 1.01 0.03 2 457 . 46 LYS CD C 27.12 0.25 1 458 . 46 LYS HD3 H 1.52 0.03 2 459 . 46 LYS HD2 H 1.44 0.03 2 460 . 46 LYS CE C 41.32 0.25 1 461 . 46 LYS HE3 H 2.99 0.03 2 462 . 46 LYS HE2 H 2.86 0.03 2 463 . 47 GLN N N 119.74 0.15 1 464 . 47 GLN H H 8.37 0.03 1 465 . 47 GLN CA C 57.94 0.25 1 466 . 47 GLN HA H 2.92 0.03 1 467 . 47 GLN CB C 26.63 0.25 1 468 . 47 GLN HB3 H 1.23 0.03 2 469 . 47 GLN HB2 H 0.41 0.03 2 470 . 47 GLN CG C 33.52 0.25 1 471 . 47 GLN HG3 H 1.97 0.03 2 472 . 47 GLN HG2 H 1.82 0.03 2 473 . 47 GLN NE2 N 109.14 0.15 1 474 . 47 GLN HE21 H 6.74 0.03 2 475 . 47 GLN HE22 H 7.02 0.03 2 476 . 48 THR N N 114.65 0.15 1 477 . 48 THR H H 7.42 0.03 1 478 . 48 THR CA C 65.35 0.25 1 479 . 48 THR HA H 3.64 0.03 1 480 . 48 THR CB C 67.50 0.25 1 481 . 48 THR HB H 4.04 0.03 1 482 . 48 THR CG2 C 20.54 0.25 1 483 . 48 THR HG2 H 1.12 0.03 1 484 . 49 MET N N 120.11 0.15 1 485 . 49 MET H H 7.19 0.03 1 486 . 49 MET CA C 57.39 0.25 1 487 . 49 MET HA H 4.09 0.03 1 488 . 49 MET CB C 30.36 0.25 1 489 . 49 MET HB3 H 2.06 0.03 2 490 . 49 MET CG C 30.33 0.25 1 491 . 49 MET HG3 H 2.49 0.03 2 492 . 49 MET HG2 H 2.29 0.03 2 493 . 49 MET CE C 15.64 0.25 1 494 . 49 MET HE H 1.95 0.03 1 495 . 50 LEU N N 121.46 0.15 1 496 . 50 LEU H H 8.37 0.03 1 497 . 50 LEU CA C 56.87 0.25 1 498 . 50 LEU HA H 3.94 0.03 1 499 . 50 LEU CB C 41.79 0.25 1 500 . 50 LEU HB3 H 1.10 0.03 2 501 . 50 LEU HB2 H 1.83 0.03 2 502 . 50 LEU CG C 25.18 0.25 1 503 . 50 LEU HG H 1.62 0.03 1 504 . 50 LEU CD1 C 22.20 0.25 2 505 . 50 LEU HD1 H 0.81 0.03 4 506 . 50 LEU CD2 C 25.10 0.25 2 507 . 50 LEU HD2 H 0.84 0.03 4 508 . 51 ILE N N 118.59 0.15 1 509 . 51 ILE H H 8.35 0.03 1 510 . 51 ILE CA C 64.82 0.25 1 511 . 51 ILE HA H 3.34 0.03 1 512 . 51 ILE CB C 36.83 0.25 1 513 . 51 ILE HB H 1.80 0.03 1 514 . 51 ILE CG1 C 29.63 0.25 2 515 . 51 ILE HG13 H 1.80 0.03 9 516 . 51 ILE HG12 H 0.85 0.03 9 517 . 51 ILE CD1 C 13.13 0.25 1 518 . 51 ILE HD1 H 0.82 0.03 1 519 . 51 ILE CG2 C 15.32 0.25 2 520 . 51 ILE HG2 H 0.93 0.03 4 521 . 52 ASN N N 116.17 0.15 1 522 . 52 ASN H H 7.64 0.03 1 523 . 52 ASN CA C 54.52 0.25 1 524 . 52 ASN HA H 4.52 0.03 1 525 . 52 ASN CB C 37.27 0.25 1 526 . 52 ASN HB3 H 2.84 0.03 2 527 . 52 ASN HB2 H 2.81 0.03 2 528 . 52 ASN ND2 N 112.71 0.15 1 529 . 52 ASN HD21 H 7.58 0.03 2 530 . 52 ASN HD22 H 6.92 0.03 2 531 . 53 GLU N N 120.11 0.15 1 532 . 53 GLU H H 8.81 0.03 1 533 . 53 GLU CA C 57.91 0.25 1 534 . 53 GLU HA H 4.05 0.03 1 535 . 53 GLU CB C 28.89 0.25 1 536 . 53 GLU HB3 H 2.11 0.03 2 537 . 53 GLU HB2 H 2.00 0.03 2 538 . 53 GLU CG C 35.13 0.25 1 539 . 53 GLU HG3 H 2.40 0.03 2 540 . 53 GLU HG2 H 2.19 0.03 2 541 . 54 LYS N N 114.51 0.15 1 542 . 54 LYS H H 8.17 0.03 1 543 . 54 LYS CA C 54.36 0.25 1 544 . 54 LYS HA H 4.28 0.03 1 545 . 54 LYS CB C 30.46 0.25 1 546 . 54 LYS HB3 H 1.86 0.03 2 547 . 54 LYS HB2 H 1.64 0.03 2 548 . 54 LYS CG C 24.66 0.25 1 549 . 54 LYS HG3 H 1.43 0.03 2 550 . 54 LYS CD C 27.89 0.25 1 551 . 54 LYS HD3 H 1.58 0.03 2 552 . 54 LYS HD2 H 1.49 0.03 2 553 . 54 LYS CE C 40.72 0.25 1 554 . 54 LYS HE3 H 2.98 0.03 2 555 . 54 LYS HE2 H 2.88 0.03 2 556 . 55 LYS N N 117.23 0.15 1 557 . 55 LYS H H 7.46 0.03 1 558 . 55 LYS CA C 55.18 0.25 1 559 . 55 LYS HA H 4.03 0.03 1 560 . 55 LYS CB C 27.07 0.25 1 561 . 55 LYS HB3 H 2.04 0.03 2 562 . 55 LYS HB2 H 1.81 0.03 2 563 . 55 LYS CG C 23.55 0.25 1 564 . 55 LYS HG3 H 1.34 0.03 2 565 . 55 LYS CD C 27.80 0.25 1 566 . 55 LYS HD3 H 1.70 0.03 2 567 . 55 LYS CE C 41.24 0.25 1 568 . 55 LYS HE3 H 3.05 0.03 2 569 . 56 LEU N N 116.86 0.15 1 570 . 56 LEU H H 7.66 0.03 1 571 . 56 LEU CA C 52.58 0.25 1 572 . 56 LEU HA H 4.37 0.03 1 573 . 56 LEU CB C 41.60 0.25 1 574 . 56 LEU HB3 H 1.64 0.03 2 575 . 56 LEU HB2 H 1.12 0.03 2 576 . 56 LEU CG C 24.70 0.25 1 577 . 56 LEU HG H 1.43 0.03 1 578 . 56 LEU CD1 C 24.53 0.25 2 579 . 56 LEU HD1 H 0.66 0.03 4 580 . 56 LEU CD2 C 19.12 0.25 2 581 . 56 LEU HD2 H 0.12 0.03 4 582 . 57 ASN N N 124.77 0.15 1 583 . 57 ASN H H 11.97 0.03 1 584 . 57 ASN CA C 50.31 0.25 1 585 . 57 ASN HA H 4.86 0.03 1 586 . 57 ASN CB C 38.94 0.25 1 587 . 57 ASN HB3 H 3.16 0.03 2 588 . 57 ASN HB2 H 2.91 0.03 2 589 . 57 ASN ND2 N 111.88 0.15 1 590 . 57 ASN HD21 H 7.71 0.03 2 591 . 57 ASN HD22 H 6.98 0.03 2 592 . 58 MET N N 122.37 0.15 1 593 . 58 MET H H 8.95 0.03 1 594 . 58 MET CA C 55.27 0.25 1 595 . 58 MET HA H 4.41 0.03 1 596 . 58 MET CB C 30.24 0.25 1 597 . 58 MET HB3 H 2.11 0.03 2 598 . 58 MET CG C 31.64 0.25 1 599 . 58 MET HG3 H 2.83 0.03 2 600 . 58 MET HG2 H 2.47 0.03 2 601 . 58 MET CE C 16.58 0.25 1 602 . 58 MET HE H 2.00 0.03 1 603 . 59 MET N N 116.63 0.15 1 604 . 59 MET H H 8.31 0.03 1 605 . 59 MET CA C 54.40 0.25 1 606 . 59 MET HA H 4.48 0.03 1 607 . 59 MET CB C 30.10 0.25 1 608 . 59 MET HB3 H 2.19 0.03 2 609 . 59 MET HB2 H 2.02 0.03 2 610 . 59 MET CG C 31.38 0.25 1 611 . 59 MET HG3 H 2.72 0.03 2 612 . 59 MET HG2 H 2.52 0.03 2 613 . 60 ASN N N 121.16 0.15 1 614 . 60 ASN H H 8.09 0.03 1 615 . 60 ASN CA C 50.80 0.25 1 616 . 60 ASN HA H 4.67 0.03 1 617 . 60 ASN CB C 37.30 0.25 1 618 . 60 ASN HB3 H 2.38 0.03 2 619 . 60 ASN HB2 H 3.15 0.03 2 620 . 60 ASN ND2 N 111.73 0.15 1 621 . 60 ASN HD21 H 7.11 0.03 2 622 . 60 ASN HD22 H 6.86 0.03 2 623 . 61 ALA N N 130.09 0.15 1 624 . 61 ALA H H 9.15 0.03 1 625 . 61 ALA CA C 54.54 0.25 1 626 . 61 ALA HA H 3.92 0.03 1 627 . 61 ALA CB C 17.42 0.25 1 628 . 61 ALA HB H 1.53 0.03 1 629 . 62 GLU N N 117.31 0.15 1 630 . 62 GLU H H 8.41 0.03 1 631 . 62 GLU CA C 57.91 0.25 1 632 . 62 GLU HA H 4.16 0.03 1 633 . 62 GLU CB C 27.41 0.25 1 634 . 62 GLU HB3 H 2.18 0.03 2 635 . 62 GLU CG C 35.41 0.25 1 636 . 62 GLU HG3 H 2.40 0.03 2 637 . 63 HIS N N 122.22 0.15 1 638 . 63 HIS H H 7.78 0.03 1 639 . 63 HIS CA C 56.59 0.25 1 640 . 63 HIS HA H 4.51 0.03 1 641 . 63 HIS CB C 30.24 0.25 1 642 . 63 HIS HB3 H 3.94 0.03 2 643 . 63 HIS HB2 H 2.85 0.03 2 644 . 63 HIS CD2 C 114.14 0.25 1 645 . 63 HIS HD2 H 6.72 0.03 2 646 . 63 HIS CE1 C 137.45 0.25 1 647 . 63 HIS HE1 H 7.88 0.03 2 648 . 64 ARG N N 118.59 0.15 1 649 . 64 ARG H H 8.29 0.03 1 650 . 64 ARG CA C 59.53 0.25 1 651 . 64 ARG HA H 4.09 0.03 1 652 . 64 ARG CB C 28.66 0.25 1 653 . 64 ARG HB3 H 1.97 0.03 2 654 . 64 ARG HB2 H 2.07 0.03 2 655 . 64 ARG CG C 27.32 0.25 1 656 . 64 ARG HG3 H 1.97 0.03 2 657 . 64 ARG HG2 H 1.61 0.03 2 658 . 64 ARG CD C 42.53 0.25 1 659 . 64 ARG HD3 H 3.55 0.03 2 660 . 64 ARG HD2 H 3.29 0.03 2 661 . 64 ARG NE N 121.90 0.15 1 662 . 64 ARG HE H 7.52 0.03 1 663 . 65 LYS N N 120.41 0.15 1 664 . 65 LYS H H 7.83 0.03 1 665 . 65 LYS CA C 57.96 0.25 1 666 . 65 LYS HA H 4.17 0.03 1 667 . 65 LYS CB C 30.74 0.25 1 668 . 65 LYS HB3 H 2.00 0.03 2 669 . 65 LYS CG C 23.72 0.25 1 670 . 65 LYS HG3 H 1.51 0.03 2 671 . 65 LYS HG2 H 1.63 0.03 2 672 . 65 LYS CD C 28.12 0.25 1 673 . 65 LYS HD3 H 1.72 0.03 2 674 . 65 LYS CE C 40.86 0.25 1 675 . 65 LYS HE3 H 2.98 0.03 2 676 . 65 LYS HZ H 7.29 0.03 1 677 . 66 LEU N N 121.90 0.15 1 678 . 66 LEU H H 7.77 0.03 1 679 . 66 LEU CA C 57.37 0.25 1 680 . 66 LEU HA H 4.17 0.03 1 681 . 66 LEU CB C 40.31 0.25 1 682 . 66 LEU HB3 H 1.94 0.03 2 683 . 66 LEU HB2 H 1.89 0.03 2 684 . 66 LEU CG C 25.74 0.25 1 685 . 66 LEU HG H 1.84 0.03 1 686 . 66 LEU CD1 C 23.80 0.25 2 687 . 66 LEU HD1 H 0.96 0.03 4 688 . 66 LEU CD2 C 23.10 0.25 2 689 . 66 LEU HD2 H 0.89 0.03 4 690 . 67 LEU N N 119.65 0.15 1 691 . 67 LEU H H 8.19 0.03 1 692 . 67 LEU CA C 56.79 0.25 1 693 . 67 LEU HA H 4.05 0.03 1 694 . 67 LEU CB C 40.88 0.25 1 695 . 67 LEU HB3 H 1.89 0.03 2 696 . 67 LEU CG C 28.56 0.25 1 697 . 67 LEU CD1 C 23.62 0.25 2 698 . 67 LEU HD1 H 0.88 0.03 4 699 . 67 LEU CD2 C 23.33 0.25 2 700 . 67 LEU HD2 H 0.97 0.03 4 701 . 68 GLU N N 120.27 0.15 1 702 . 68 GLU H H 8.22 0.03 1 703 . 68 GLU CA C 59.04 0.25 1 704 . 68 GLU HA H 3.91 0.03 1 705 . 68 GLU CB C 28.74 0.25 1 706 . 68 GLU HB3 H 2.25 0.03 2 707 . 68 GLU HB2 H 2.12 0.03 2 708 . 68 GLU CG C 36.55 0.25 1 709 . 68 GLU HG3 H 2.12 0.03 2 710 . 69 GLN N N 118.43 0.15 1 711 . 69 GLN H H 7.92 0.03 1 712 . 69 GLN CA C 57.46 0.25 1 713 . 69 GLN HA H 4.02 0.03 1 714 . 69 GLN CB C 26.99 0.25 1 715 . 69 GLN HB3 H 2.29 0.03 2 716 . 69 GLN CG C 33.04 0.25 1 717 . 69 GLN HG3 H 2.46 0.03 2 718 . 69 GLN NE2 N 112.78 0.15 1 719 . 69 GLN HE21 H 7.45 0.03 2 720 . 69 GLN HE22 H 6.94 0.03 2 721 . 70 GLU N N 119.41 0.15 1 722 . 70 GLU H H 8.25 0.03 1 723 . 70 GLU CA C 57.63 0.25 1 724 . 70 GLU HA H 4.15 0.03 1 725 . 70 GLU CB C 27.34 0.25 1 726 . 70 GLU HB3 H 2.30 0.03 2 727 . 70 GLU CG C 34.41 0.25 1 728 . 70 GLU HG3 H 2.56 0.03 2 729 . 71 MET N N 124.19 0.15 1 730 . 71 MET H H 8.45 0.03 1 731 . 71 MET CA C 57.33 0.25 1 732 . 71 MET HA H 1.81 0.03 1 733 . 71 MET CB C 31.80 0.25 1 734 . 71 MET HB3 H 2.11 0.03 2 735 . 71 MET HB2 H 1.32 0.03 2 736 . 71 MET CG C 29.52 0.25 1 737 . 71 MET HG3 H 0.42 0.03 2 738 . 71 MET HG2 H 1.33 0.03 2 739 . 71 MET CE C 15.64 0.25 1 740 . 71 MET HE H 1.45 0.03 1 741 . 72 VAL N N 118.76 0.15 1 742 . 72 VAL H H 7.92 0.03 1 743 . 72 VAL CA C 65.49 0.25 1 744 . 72 VAL HA H 3.66 0.03 1 745 . 72 VAL CB C 30.58 0.25 1 746 . 72 VAL HB H 2.19 0.03 1 747 . 72 VAL CG2 C 22.55 0.25 2 748 . 72 VAL HG2 H 1.08 0.03 4 749 . 72 VAL CG1 C 20.64 0.25 2 750 . 72 VAL HG1 H 1.00 0.03 4 751 . 73 ASN N N 119.50 0.15 1 752 . 73 ASN H H 8.15 0.03 1 753 . 73 ASN CA C 54.52 0.25 1 754 . 73 ASN HA H 4.37 0.03 1 755 . 73 ASN CB C 36.86 0.25 1 756 . 73 ASN HB3 H 2.96 0.03 2 757 . 73 ASN HB2 H 2.85 0.03 2 758 . 73 ASN ND2 N 111.20 0.15 1 759 . 73 ASN HD21 H 7.64 0.03 2 760 . 73 ASN HD22 H 6.92 0.03 2 761 . 74 PHE N N 118.98 0.15 1 762 . 74 PHE H H 8.23 0.03 1 763 . 74 PHE CA C 59.71 0.25 1 764 . 74 PHE HA H 4.35 0.03 1 765 . 74 PHE CB C 39.29 0.25 1 766 . 74 PHE HB3 H 3.35 0.03 2 767 . 74 PHE HB2 H 2.96 0.03 2 768 . 74 PHE CD1 C 130.67 0.25 3 769 . 74 PHE HD1 H 7.25 0.03 2 770 . 74 PHE CE1 C 130.18 0.25 3 771 . 74 PHE HE1 H 7.16 0.03 3 772 . 75 LEU N N 114.50 0.15 1 773 . 75 LEU H H 8.43 0.03 1 774 . 75 LEU CA C 55.41 0.25 1 775 . 75 LEU HA H 4.01 0.03 1 776 . 75 LEU CB C 41.89 0.25 1 777 . 75 LEU HB3 H 1.27 0.03 2 778 . 75 LEU HB2 H 0.41 0.03 2 779 . 75 LEU CG C 25.68 0.25 1 780 . 75 LEU HG H 1.61 0.03 1 781 . 75 LEU CD1 C 25.60 0.25 2 782 . 75 LEU HD1 H 0.69 0.03 4 783 . 75 LEU CD2 C 20.80 0.25 2 784 . 75 LEU HD2 H 0.49 0.03 4 785 . 76 PHE N N 111.48 0.15 1 786 . 76 PHE H H 7.86 0.03 1 787 . 76 PHE CA C 56.20 0.25 1 788 . 76 PHE HA H 4.92 0.03 1 789 . 76 PHE CB C 39.00 0.25 1 790 . 76 PHE HB3 H 3.34 0.03 2 791 . 76 PHE HB2 H 3.02 0.03 2 792 . 76 PHE CD1 C 131.04 0.25 3 793 . 76 PHE HD1 H 7.30 0.03 3 794 . 76 PHE CE1 C 129.14 0.25 3 795 . 76 PHE HE1 H 7.04 0.03 3 796 . 77 GLU N N 119.20 0.15 1 797 . 77 GLU H H 7.57 0.03 1 798 . 77 GLU CA C 55.97 0.25 1 799 . 77 GLU HA H 4.40 0.03 1 800 . 77 GLU CB C 28.09 0.25 1 801 . 77 GLU HB3 H 2.22 0.03 2 802 . 77 GLU CG C 34.66 0.25 1 803 . 77 GLU HG3 H 2.31 0.03 2 804 . 78 GLY N N 110.42 0.15 1 805 . 78 GLY H H 8.56 0.03 1 806 . 78 GLY CA C 44.61 0.25 1 807 . 78 GLY HA3 H 3.98 0.03 2 808 . 78 GLY HA2 H 3.89 0.03 2 809 . 79 LYS N N 119.80 0.15 1 810 . 79 LYS H H 7.92 0.03 1 811 . 79 LYS CA C 54.16 0.25 1 812 . 79 LYS HA H 4.38 0.03 1 813 . 79 LYS CB C 31.69 0.25 1 814 . 79 LYS HB3 H 1.83 0.03 2 815 . 79 LYS HB2 H 1.80 0.03 2 816 . 79 LYS CG C 23.34 0.25 1 817 . 79 LYS HG3 H 1.35 0.03 2 818 . 79 LYS CD C 27.50 0.25 1 819 . 79 LYS HD3 H 1.66 0.03 2 820 . 79 LYS CE C 41.16 0.25 1 821 . 79 LYS HE3 H 2.96 0.03 2 822 . 80 GLU N N 121.80 0.15 1 823 . 80 GLU H H 8.42 0.03 1 824 . 80 GLU CA C 55.06 0.25 1 825 . 80 GLU HA H 4.21 0.03 1 826 . 80 GLU CB C 28.65 0.25 1 827 . 80 GLU HB3 H 1.89 0.03 2 828 . 80 GLU CG C 34.95 0.25 1 829 . 80 GLU HG3 H 2.19 0.03 2 830 . 81 VAL N N 121.77 0.15 1 831 . 81 VAL H H 8.11 0.03 1 832 . 81 VAL CA C 60.56 0.25 1 833 . 81 VAL HA H 4.00 0.03 1 834 . 81 VAL CB C 31.50 0.25 1 835 . 81 VAL HB H 1.89 0.03 1 836 . 81 VAL CG2 C 19.80 0.25 2 837 . 81 VAL HG2 H 0.79 0.03 4 838 . 81 VAL CG1 C 19.40 0.25 2 839 . 81 VAL HG1 H 0.81 0.03 4 840 . 82 HIS N N 124.11 0.15 1 841 . 82 HIS H H 8.62 0.03 1 842 . 82 HIS CA C 53.90 0.25 1 843 . 82 HIS HA H 4.70 0.03 1 844 . 82 HIS CB C 28.33 0.25 1 845 . 82 HIS HB3 H 3.10 0.03 2 846 . 82 HIS HB2 H 3.02 0.03 2 847 . 82 HIS CD2 C 118.46 0.25 1 848 . 82 HIS HD2 H 7.09 0.03 2 849 . 83 ILE N N 123.74 0.15 1 850 . 83 ILE H H 8.24 0.03 1 851 . 83 ILE CA C 59.43 0.25 1 852 . 83 ILE HA H 4.16 0.03 1 853 . 83 ILE CB C 37.57 0.25 1 854 . 83 ILE HB H 1.79 0.03 1 855 . 83 ILE CG1 C 25.75 0.25 2 856 . 83 ILE HG13 H 1.37 0.03 9 857 . 83 ILE HG12 H 1.10 0.03 9 858 . 83 ILE CD1 C 11.51 0.25 1 859 . 83 ILE HD1 H 0.75 0.03 1 860 . 83 ILE CG2 C 16.30 0.25 2 861 . 83 ILE HG2 H 0.84 0.03 4 862 . 84 GLU N N 125.70 0.15 1 863 . 84 GLU H H 8.66 0.03 1 864 . 84 GLU CA C 55.82 0.25 1 865 . 84 GLU HA H 4.21 0.03 1 866 . 84 GLU CB C 28.70 0.25 1 867 . 84 GLU HB3 H 1.97 0.03 2 868 . 84 GLU CG C 34.81 0.25 1 869 . 84 GLU HG3 H 2.27 0.03 2 870 . 85 GLY N N 110.88 0.15 1 871 . 85 GLY H H 8.51 0.03 1 872 . 85 GLY CA C 43.65 0.25 1 873 . 85 GLY HA3 H 3.87 0.03 2 874 . 85 GLY HA2 H 4.00 0.03 2 875 . 86 TYR N N 120.71 0.15 1 876 . 86 TYR H H 8.04 0.03 1 877 . 86 TYR CA C 56.65 0.25 1 878 . 86 TYR HA H 4.59 0.03 1 879 . 86 TYR CB C 37.95 0.25 1 880 . 86 TYR HB3 H 2.95 0.03 2 881 . 86 TYR CD1 C 131.99 0.25 2 882 . 86 TYR HD1 H 7.02 0.03 2 883 . 86 TYR CE1 C 116.85 0.25 2 884 . 86 TYR HE1 H 6.73 0.03 2 885 . 87 THR N N 120.56 0.15 1 886 . 87 THR H H 8.13 0.03 1 887 . 87 THR CA C 57.74 0.25 1 888 . 87 THR HA H 4.53 0.03 1 889 . 87 THR CB C 68.32 0.25 1 890 . 87 THR HB H 4.06 0.03 1 891 . 87 THR CG2 C 19.97 0.25 1 892 . 87 THR HG2 H 1.15 0.03 1 893 . 88 PRO CA C 61.99 0.25 1 894 . 88 PRO HA H 4.29 0.03 1 895 . 88 PRO CB C 30.72 0.25 1 896 . 88 PRO HB3 H 2.32 0.03 2 897 . 88 PRO HB2 H 1.94 0.03 2 898 . 88 PRO CG C 26.26 0.25 1 899 . 88 PRO HG3 H 2.01 0.03 2 900 . 88 PRO HG2 H 1.95 0.03 2 901 . 88 PRO CD C 49.62 0.25 1 902 . 88 PRO HD3 H 3.65 0.03 2 903 . 88 PRO HD2 H 3.59 0.03 2 904 . 89 GLU N N 120.86 0.15 1 905 . 89 GLU H H 8.46 0.03 1 906 . 89 GLU CA C 55.92 0.25 1 907 . 89 GLU HA H 4.16 0.03 1 908 . 89 GLU CB C 28.67 0.25 1 909 . 89 GLU HB3 H 1.97 0.03 2 910 . 89 GLU CG C 35.03 0.25 1 911 . 89 GLU HG3 H 2.29 0.03 2 912 . 90 ASP N N 121.01 0.15 1 913 . 90 ASP H H 8.28 0.03 1 914 . 90 ASP CA C 53.25 0.25 1 915 . 90 ASP HA H 4.52 0.03 1 916 . 90 ASP CB C 39.48 0.25 1 917 . 90 ASP HB3 H 2.66 0.03 2 918 . 91 LYS N N 121.77 0.15 1 919 . 91 LYS H H 8.15 0.03 1 920 . 91 LYS CA C 55.44 0.25 1 921 . 91 LYS HA H 4.26 0.03 1 922 . 91 LYS CB C 31.29 0.25 1 923 . 91 LYS HB3 H 1.85 0.03 2 924 . 91 LYS HB2 H 1.75 0.03 2 925 . 91 LYS CG C 23.63 0.25 1 926 . 91 LYS HG3 H 1.41 0.03 2 927 . 91 LYS CD C 27.70 0.25 1 928 . 91 LYS HD3 H 1.66 0.03 2 929 . 91 LYS CE C 39.50 0.25 1 930 . 91 LYS HE3 H 2.97 0.03 2 931 . 92 LYS N N 121.25 0.15 1 932 . 92 LYS H H 8.18 0.03 1 933 . 92 LYS CA C 55.63 0.25 1 934 . 92 LYS HA H 4.21 0.03 1 935 . 92 LYS CB C 31.14 0.25 1 936 . 92 LYS HB3 H 1.79 0.03 2 937 . 92 LYS CG C 23.51 0.25 1 938 . 92 LYS HG3 H 1.40 0.03 2 939 . 92 LYS CD C 27.80 0.25 1 940 . 92 LYS HD2 H 1.69 0.03 2 941 . 92 LYS CE C 40.87 0.25 1 942 . 92 LYS HE3 H 2.97 0.03 2 943 . 93 LEU N N 122.09 0.15 1 944 . 93 LEU H H 8.05 0.03 1 945 . 93 LEU CA C 53.82 0.25 1 946 . 93 LEU HA H 4.26 0.03 1 947 . 93 LEU CB C 40.81 0.25 1 948 . 93 LEU HB3 H 1.55 0.03 2 949 . 93 LEU CG C 25.75 0.25 1 950 . 93 LEU CD1 C 22.03 0.25 1 951 . 93 LEU HD1 H 0.86 0.03 4 952 . 93 LEU CD2 C 22.03 0.25 1 953 . 94 GLU N N 121.08 0.15 1 954 . 94 GLU H H 8.19 0.03 1 955 . 94 GLU CA C 55.33 0.25 1 956 . 94 GLU HA H 4.16 0.03 1 957 . 94 GLU CB C 28.74 0.25 1 958 . 94 GLU HB3 H 1.87 0.03 2 959 . 94 GLU CG C 34.95 0.25 1 960 . 94 GLU HG2 H 2.15 0.03 2 961 . 95 HIS N N 119.53 0.15 1 962 . 95 HIS H H 8.34 0.03 1 963 . 95 HIS CA C 54.45 0.25 1 964 . 95 HIS HA H 4.62 0.03 1 965 . 95 HIS CB C 28.37 0.25 1 966 . 95 HIS HB2 H 3.16 0.03 2 967 . 96 HIS N N 125.40 0.15 1 968 . 96 HIS H H 8.24 0.03 1 969 . 96 HIS CA C 55.82 0.25 1 970 . 96 HIS CB C 28.17 0.25 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 41 '41,41' '91,91,91,89,89,89' '202,202,202,200,200,200' '249,249,249,247,247,247' '290,290,290' '333,333,333' '507,507,507,505,505,505' '520,520,520' '581,581,581,579,579,579' '689,689,689,687,687,687' '700,700,700,698,698,698' '750,750,750,748,748,748' '784,784,784,782,782,782' '839,839,839,837,837,837' '861,861,861' '951,951,951' stop_ save_