data_15446 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 2cxxc, YgiT ; _BMRB_accession_number 15446 _BMRB_flat_file_name bmr15446.str _Entry_type original _Submission_date 2007-08-28 _Accession_date 2007-08-28 _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 Papadopoulos Evangelos . . 2 'Gardikas Vlamis' Alexios . . 3 Graslund Astrid . . 4 Billeter Martin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 577 "13C chemical shifts" 510 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-31 update BMRB 'correct entry citation' 2008-01-30 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Assignment of (1)H, (13)C, and (15)N resonances of YgiT, a putative DNA interacting protein from E. coli, containing one HTH and two CxxC motifs' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636869 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Papadopoulos Evangelos . . 2 Billeter Martin . . 3 Graslund Astrid . . 4 Vlamis-Gardikas Alexios . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 1 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 217 _Page_last 219 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 2cxxc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 2cxxc $2cxxc_-_Ygit 'Zinc ion' $ZN 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_2cxxc_-_Ygit _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 2cxxc_-_Ygit _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; MKCPVCHQGEMVSGIKDIPY TFRGRKTVLKGIHGLYCVHC EESIMNKEESDAFMAQVKAF RASVNAETVAPEFIVKVRKK LSLTQKEASEIFGGGVNAFS RYEKGNAQPHPSTIKLLRVL DKHPELLNEIR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 CYS 4 PRO 5 VAL 6 CYS 7 HIS 8 GLN 9 GLY 10 GLU 11 MET 12 VAL 13 SER 14 GLY 15 ILE 16 LYS 17 ASP 18 ILE 19 PRO 20 TYR 21 THR 22 PHE 23 ARG 24 GLY 25 ARG 26 LYS 27 THR 28 VAL 29 LEU 30 LYS 31 GLY 32 ILE 33 HIS 34 GLY 35 LEU 36 TYR 37 CYS 38 VAL 39 HIS 40 CYS 41 GLU 42 GLU 43 SER 44 ILE 45 MET 46 ASN 47 LYS 48 GLU 49 GLU 50 SER 51 ASP 52 ALA 53 PHE 54 MET 55 ALA 56 GLN 57 VAL 58 LYS 59 ALA 60 PHE 61 ARG 62 ALA 63 SER 64 VAL 65 ASN 66 ALA 67 GLU 68 THR 69 VAL 70 ALA 71 PRO 72 GLU 73 PHE 74 ILE 75 VAL 76 LYS 77 VAL 78 ARG 79 LYS 80 LYS 81 LEU 82 SER 83 LEU 84 THR 85 GLN 86 LYS 87 GLU 88 ALA 89 SER 90 GLU 91 ILE 92 PHE 93 GLY 94 GLY 95 GLY 96 VAL 97 ASN 98 ALA 99 PHE 100 SER 101 ARG 102 TYR 103 GLU 104 LYS 105 GLY 106 ASN 107 ALA 108 GLN 109 PRO 110 HIS 111 PRO 112 SER 113 THR 114 ILE 115 LYS 116 LEU 117 LEU 118 ARG 119 VAL 120 LEU 121 ASP 122 LYS 123 HIS 124 PRO 125 GLU 126 LEU 127 LEU 128 ASN 129 GLU 130 ILE 131 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-21 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 17009 mqsa_c 53.44 73 100.00 100.00 5.25e-41 PDB 2KZ8 "Solution Nmr Structure Of Mqsa, A Protein From E. Coli, Containing A Zinc Finger, N-Terminal And A Helix Turn-Helix C-Terminal " 100.00 131 100.00 100.00 2.99e-91 PDB 3FMY "Structure Of The C-Terminal Domain Of The E. Coli Protein Mqsa (YgitB3021)" 53.44 73 98.57 98.57 5.83e-40 PDB 3GA8 "Structure Of The N-terminal Domain Of The E. Coli Protein Mqsa (ygit/b3021)" 58.02 78 100.00 100.00 6.26e-48 PDB 3GN5 "Structure Of The E. Coli Protein Mqsa (YgitB3021)" 100.00 133 100.00 100.00 5.63e-91 PDB 3HI2 "Structure Of The N-Terminal Domain Of The E. Coli Antitoxin Mqsa (YgitB3021) IN COMPLEX WITH THE E. COLI TOXIN MQSR (YGIUB3022)" 58.02 76 100.00 100.00 4.98e-48 PDB 3O9X "Structure Of The E. Coli Antitoxin Mqsa (YgitB3021) IN COMPLEX WITH Its Gene Promoter" 100.00 133 100.00 100.00 5.63e-91 DBJ BAE77077 "predicted DNA-binding transcriptional regulator [Escherichia coli str. K12 substr. W3110]" 100.00 131 100.00 100.00 2.99e-91 DBJ BAJ44773 "HTH-type transcriptional regulator ygiT [Escherichia coli DH1]" 100.00 131 100.00 100.00 2.99e-91 DBJ BAL39680 "predicted DNA-binding transcriptional regulator [Escherichia coli str. K-12 substr. MDS42]" 100.00 131 100.00 100.00 2.99e-91 EMBL CAQ33360 "MqsA antitoxin of the MqsRA toxin-antitoxin system and DNA transcriptional repressor, subunit of MqsR-MqsA complex DNA binding " 100.00 131 100.00 100.00 2.99e-91 EMBL CAR14662 "putative DNA-binding transcriptional regulator [Escherichia coli UMN026]" 100.00 131 100.00 100.00 2.99e-91 EMBL CAR19632 "putative DNA-binding transcriptional regulator [Escherichia coli IAI39]" 100.00 131 100.00 100.00 2.99e-91 EMBL CBJ02792 "putative DNA-binding HTH regulator [Escherichia coli ETEC H10407]" 100.00 131 100.00 100.00 2.99e-91 EMBL CCJ45634 "hypothetical protein BN17_29491 [Escherichia coli]" 100.00 131 100.00 100.00 2.99e-91 GB AAA69189 "ORF_f131 [Escherichia coli str. K-12 substr. MG1655]" 100.00 131 100.00 100.00 2.99e-91 GB AAC76057 "antitoxin for MqsR toxin; transcriptional repressor [Escherichia coli str. K-12 substr. MG1655]" 100.00 131 100.00 100.00 2.99e-91 GB ABV07432 "transcriptional regulator, Cro/CI family [Escherichia coli HS]" 100.00 131 100.00 100.00 2.99e-91 GB ACA76352 "transcriptional regulator, XRE family [Escherichia coli ATCC 8739]" 100.00 131 100.00 100.00 2.99e-91 GB ACB04106 "predicted DNA-binding transcriptional regulator [Escherichia coli str. K-12 substr. DH10B]" 100.00 131 100.00 100.00 2.99e-91 REF NP_417493 "antitoxin for MqsR toxin; transcriptional repressor [Escherichia coli str. K-12 substr. MG1655]" 100.00 131 100.00 100.00 2.99e-91 REF WP_000650107 "MULTISPECIES: antitoxin [Proteobacteria]" 100.00 131 100.00 100.00 2.99e-91 REF WP_001487520 "antitoxin [Escherichia coli]" 100.00 131 99.24 99.24 5.83e-90 REF WP_021572968 "antitoxin [Escherichia coli]" 100.00 131 99.24 99.24 5.28e-90 REF WP_044814339 "hypothetical protein [Escherichia coli]" 63.36 106 97.59 100.00 3.94e-52 SP Q46864 "RecName: Full=Antitoxin MqsA" 100.00 131 100.00 100.00 2.99e-91 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 14 11:29:59 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $2cxxc_-_Ygit 'E. coli' 562 Bacteria . 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 $2cxxc_-_Ygit 'recombinant technology' . Escherichia coli . 'Escherichia coli' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details Ph=5 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $2cxxc_-_Ygit 1 mM '[U-100% 13C; U-100% 15N]' $ZN 1 mM . 'Sodium Phosphate buffer' 20 mM . stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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' 25 . mM pH 5 . pH pressure 0.7 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label water C 13 protons ppm 4.65 internal direct . . . 0.2514497 $entry_citation $entry_citation water H 1 protons ppm 4.65 internal direct . . . 1.0 $entry_citation $entry_citation water N 15 protons ppm 4.65 internal direct . . . 0.1013291 $entry_citation $entry_citation 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 ; The last column under the field "details" is the number of assigned peaks used to infer a particular reasonance. The protons in particular are always at least amino acid sidechain specificaly assigned. The QB, QG, QD, refer ro methyl groups of Alanines, Leicines, Valines, Isoleucines. So most will be umbiguities type 2 while few type 4 are possible. ; loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D HNCO' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' 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 2cxxc _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 4.060 0.05 1 2 1 1 MET HB2 H 2.181 0.003 2 3 1 1 MET HB3 H 2.008 0.007 2 4 1 1 MET HG2 H 2.432 0.007 2 5 1 1 MET HG3 H 2.519 0.010 2 6 1 1 MET C C 171.694 0.026 1 7 1 1 MET CA C 54.858 0.026 1 8 1 1 MET CB C 33.710 0.071 1 9 1 1 MET CG C 30.409 0.049 1 10 2 2 LYS H H 8.700 0.004 1 11 2 2 LYS HA H 4.472 0.019 1 12 2 2 LYS HB2 H 1.707 0.05 2 13 2 2 LYS HB3 H 1.521 0.003 2 14 2 2 LYS HD3 H 1.693 0.05 2 15 2 2 LYS HG3 H 1.393 0.05 2 16 2 2 LYS C C 175.679 0.4 1 17 2 2 LYS CA C 54.990 0.052 1 18 2 2 LYS CB C 33.446 0.045 1 19 2 2 LYS CD C 28.505 0.4 1 20 2 2 LYS CG C 24.696 0.4 1 21 2 2 LYS N N 126.260 0.018 1 22 3 3 CYS H H 8.352 0.002 1 23 3 3 CYS C C 176.683 0.4 1 24 3 3 CYS CA C 56.944 0.005 1 25 3 3 CYS N N 126.147 0.023 1 26 4 4 PRO HA H 4.380 0.005 1 27 4 4 PRO HB2 H 2.022 0.012 2 28 4 4 PRO HB3 H 2.245 0.05 2 29 4 4 PRO HG3 H 1.866 0.007 2 30 4 4 PRO C C 175.678 0.001 1 31 4 4 PRO CA C 63.509 0.065 1 32 4 4 PRO CB C 32.252 0.043 1 33 4 4 PRO CD C 51.580 0.4 1 34 4 4 PRO CG C 26.739 0.056 1 35 5 5 VAL H H 9.086 0.005 1 36 5 5 VAL HA H 3.884 0.004 1 37 5 5 VAL HB H 1.840 0.011 1 38 5 5 VAL HG1 H 0.854 0.005 2 39 5 5 VAL HG2 H 0.782 0.006 2 40 5 5 VAL C C 176.336 0.015 1 41 5 5 VAL CA C 64.960 0.075 1 42 5 5 VAL CB C 32.873 0.018 1 43 5 5 VAL CG1 C 21.357 0.089 2 44 5 5 VAL CG2 C 21.517 0.004 2 45 5 5 VAL N N 122.875 0.020 1 46 6 6 CYS H H 9.057 0.007 1 47 6 6 CYS HA H 4.752 0.001 1 48 6 6 CYS HB2 H 2.925 0.007 2 49 6 6 CYS HB3 H 3.240 0.004 2 50 6 6 CYS C C 177.205 0.020 1 51 6 6 CYS CA C 59.098 0.055 1 52 6 6 CYS CB C 31.191 0.026 1 53 6 6 CYS N N 120.387 0.055 1 54 7 7 HIS H H 7.189 0.008 1 55 7 7 HIS HA H 4.534 0.005 1 56 7 7 HIS HB2 H 3.370 0.003 2 57 7 7 HIS HB3 H 3.574 0.003 2 58 7 7 HIS HD2 H 7.108 0.002 1 59 7 7 HIS C C 174.626 0.021 1 60 7 7 HIS CA C 57.594 0.010 1 61 7 7 HIS CB C 26.985 0.045 1 62 7 7 HIS CD2 C 119.421 0.4 1 63 7 7 HIS N N 114.944 0.054 1 64 8 8 GLN H H 9.012 0.004 1 65 8 8 GLN HA H 4.449 0.05 1 66 8 8 GLN HB3 H 1.773 0.006 2 67 8 8 GLN HE21 H 7.264 0.05 2 68 8 8 GLN HE22 H 6.676 0.05 2 69 8 8 GLN HG3 H 2.168 0.05 2 70 8 8 GLN C C 175.566 0.022 1 71 8 8 GLN CA C 56.489 0.030 1 72 8 8 GLN CB C 30.814 0.019 1 73 8 8 GLN CG C 33.989 0.4 1 74 8 8 GLN N N 119.716 0.036 1 75 8 8 GLN NE2 N 111.010 0.006 1 76 9 9 GLY H H 7.253 0.003 1 77 9 9 GLY HA2 H 4.216 0.05 2 78 9 9 GLY HA3 H 3.979 0.003 2 79 9 9 GLY C C 171.753 0.008 1 80 9 9 GLY CA C 45.131 0.069 1 81 9 9 GLY N N 105.500 0.058 1 82 10 10 GLU H H 7.837 0.003 1 83 10 10 GLU HA H 4.498 0.001 1 84 10 10 GLU HB2 H 1.820 0.007 2 85 10 10 GLU HB3 H 1.936 0.006 2 86 10 10 GLU HG2 H 2.201 0.05 2 87 10 10 GLU HG3 H 2.254 0.05 2 88 10 10 GLU C C 175.841 0.010 1 89 10 10 GLU CA C 55.599 0.031 1 90 10 10 GLU CB C 31.047 0.008 1 91 10 10 GLU CG C 35.993 0.4 1 92 10 10 GLU N N 120.741 0.056 1 93 11 11 MET H H 8.032 0.006 1 94 11 11 MET HA H 4.912 0.001 1 95 11 11 MET HB2 H 1.637 0.05 2 96 11 11 MET HB3 H 1.931 0.05 2 97 11 11 MET HG2 H 2.080 0.05 2 98 11 11 MET HG3 H 2.447 0.05 2 99 11 11 MET C C 176.383 0.011 1 100 11 11 MET CA C 53.925 0.026 1 101 11 11 MET CB C 32.731 0.027 1 102 11 11 MET CG C 32.053 0.4 1 103 11 11 MET N N 118.683 0.051 1 104 12 12 VAL H H 8.867 0.009 1 105 12 12 VAL HA H 4.455 0.001 1 106 12 12 VAL HB H 2.015 0.005 1 107 12 12 VAL HG2 H 0.938 0.006 2 108 12 12 VAL C C 175.990 0.028 1 109 12 12 VAL CA C 60.543 0.021 1 110 12 12 VAL CB C 35.214 0.017 1 111 12 12 VAL CG2 C 20.876 0.046 2 112 12 12 VAL N N 122.471 0.051 1 113 13 13 SER H H 8.771 0.007 1 114 13 13 SER HA H 4.933 0.005 1 115 13 13 SER HB3 H 3.838 0.002 2 116 13 13 SER C C 175.177 0.035 1 117 13 13 SER CA C 58.412 0.029 1 118 13 13 SER CB C 63.267 0.036 1 119 13 13 SER N N 122.853 0.064 1 120 14 14 GLY H H 8.786 0.005 1 121 14 14 GLY HA2 H 4.313 0.002 2 122 14 14 GLY HA3 H 4.072 0.002 2 123 14 14 GLY C C 171.047 0.010 1 124 14 14 GLY CA C 45.588 0.073 1 125 14 14 GLY N N 113.355 0.066 1 126 15 15 ILE H H 8.033 0.007 1 127 15 15 ILE HA H 4.720 0.002 1 128 15 15 ILE HB H 1.320 0.007 1 129 15 15 ILE HD1 H 0.685 0.006 2 130 15 15 ILE HG12 H 1.225 0.005 2 131 15 15 ILE HG13 H 0.418 0.008 2 132 15 15 ILE HG2 H 0.513 0.008 2 133 15 15 ILE C C 174.986 0.007 1 134 15 15 ILE CA C 59.965 0.032 1 135 15 15 ILE CB C 41.303 0.043 1 136 15 15 ILE CD1 C 13.970 0.082 1 137 15 15 ILE CG1 C 26.531 0.058 1 138 15 15 ILE CG2 C 17.653 0.065 1 139 15 15 ILE N N 117.527 0.104 1 140 16 16 LYS H H 8.007 0.003 1 141 16 16 LYS HA H 4.306 0.002 1 142 16 16 LYS HB2 H 0.967 0.005 2 143 16 16 LYS HB3 H 1.289 0.004 2 144 16 16 LYS C C 173.783 0.014 1 145 16 16 LYS CA C 55.201 0.045 1 146 16 16 LYS CB C 37.053 0.025 1 147 16 16 LYS CD C 29.254 0.4 1 148 16 16 LYS CE C 41.886 0.4 1 149 16 16 LYS CG C 25.054 0.4 1 150 16 16 LYS N N 124.263 0.039 1 151 17 17 ASP H H 8.055 0.006 1 152 17 17 ASP HA H 5.403 0.004 1 153 17 17 ASP HB2 H 2.267 0.004 2 154 17 17 ASP HB3 H 2.465 0.004 2 155 17 17 ASP C C 176.142 0.005 1 156 17 17 ASP CA C 52.606 0.067 1 157 17 17 ASP CB C 40.250 0.027 1 158 17 17 ASP N N 122.941 0.037 1 159 18 18 ILE H H 8.832 0.004 1 160 18 18 ILE HA H 4.597 0.001 1 161 18 18 ILE HB H 1.925 0.001 1 162 18 18 ILE HD1 H 0.811 0.003 2 163 18 18 ILE HG12 H 1.440 0.003 2 164 18 18 ILE HG13 H 1.123 0.011 2 165 18 18 ILE HG2 H 1.062 0.006 2 166 18 18 ILE CA C 57.781 0.040 1 167 18 18 ILE CB C 41.183 0.031 1 168 18 18 ILE CD1 C 12.012 0.057 1 169 18 18 ILE CG1 C 26.995 0.061 1 170 18 18 ILE CG2 C 16.224 0.013 1 171 18 18 ILE N N 125.798 0.046 1 172 19 19 PRO HA H 4.886 0.005 1 173 19 19 PRO HB2 H 1.936 0.004 2 174 19 19 PRO HB3 H 2.242 0.008 2 175 19 19 PRO HD3 H 3.169 0.05 2 176 19 19 PRO HG2 H 1.603 0.05 2 177 19 19 PRO HG3 H 1.769 0.05 2 178 19 19 PRO CA C 62.709 0.042 1 179 19 19 PRO CB C 32.295 0.067 1 180 19 19 PRO CD C 51.178 0.4 1 181 19 19 PRO CG C 27.437 0.4 1 182 20 20 TYR H H 8.458 0.004 1 183 20 20 TYR HA H 4.661 0.004 1 184 20 20 TYR HB2 H 2.198 0.005 2 185 20 20 TYR HB3 H 2.815 0.004 2 186 20 20 TYR HD1 H 7.051 0.05 3 187 20 20 TYR HD2 H 7.051 0.05 3 188 20 20 TYR CA C 58.441 0.032 1 189 20 20 TYR CB C 42.852 0.028 1 190 20 20 TYR N N 123.657 0.098 1 191 21 21 THR H H 7.216 0.005 1 192 21 21 THR HA H 5.316 0.004 1 193 21 21 THR HB H 3.763 0.003 1 194 21 21 THR C C 172.387 0.019 1 195 21 21 THR CA C 59.881 0.106 1 196 21 21 THR CB C 70.770 0.150 1 197 21 21 THR CG2 C 20.822 0.4 1 198 21 21 THR N N 120.707 0.037 1 199 22 22 PHE H H 8.884 0.008 1 200 22 22 PHE HA H 4.674 0.004 1 201 22 22 PHE HB2 H 2.741 0.008 2 202 22 22 PHE HB3 H 3.309 0.008 2 203 22 22 PHE HD1 H 7.046 0.010 3 204 22 22 PHE HD2 H 7.046 0.010 3 205 22 22 PHE C C 173.644 0.041 1 206 22 22 PHE CA C 57.436 0.098 1 207 22 22 PHE CB C 42.845 0.024 1 208 22 22 PHE CD1 C 131.862 0.4 3 209 22 22 PHE CD2 C 131.862 0.4 3 210 22 22 PHE N N 124.522 0.267 1 211 23 23 ARG H H 8.853 0.006 1 212 23 23 ARG HA H 3.455 0.004 1 213 23 23 ARG HB2 H 1.052 0.05 2 214 23 23 ARG HB3 H 1.630 0.05 2 215 23 23 ARG HD3 H 2.653 0.008 2 216 23 23 ARG HE H 6.889 0.05 1 217 23 23 ARG HG2 H 0.137 0.003 2 218 23 23 ARG HG3 H 0.800 0.05 2 219 23 23 ARG C C 175.887 0.016 1 220 23 23 ARG CA C 57.000 0.098 1 221 23 23 ARG CB C 27.849 0.031 1 222 23 23 ARG CD C 43.918 0.4 1 223 23 23 ARG CG C 26.573 0.4 1 224 23 23 ARG N N 125.815 0.039 1 225 23 23 ARG NE N 85.470 0.4 1 226 24 24 GLY H H 8.279 0.004 1 227 24 24 GLY HA2 H 4.061 0.003 2 228 24 24 GLY HA3 H 3.465 0.004 2 229 24 24 GLY C C 173.801 0.002 1 230 24 24 GLY CA C 45.389 0.093 1 231 24 24 GLY N N 103.302 0.017 1 232 25 25 ARG H H 8.054 0.004 1 233 25 25 ARG HA H 4.629 0.006 1 234 25 25 ARG HB2 H 2.078 0.001 2 235 25 25 ARG HB3 H 2.156 0.014 2 236 25 25 ARG HD3 H 3.196 0.05 2 237 25 25 ARG HE H 7.471 0.05 1 238 25 25 ARG HG3 H 1.700 0.05 2 239 25 25 ARG C C 174.796 0.009 1 240 25 25 ARG CA C 54.429 0.034 1 241 25 25 ARG CB C 31.034 0.035 1 242 25 25 ARG CD C 42.791 0.4 1 243 25 25 ARG CG C 27.236 0.4 1 244 25 25 ARG N N 122.278 0.075 1 245 25 25 ARG NE N 84.784 0.4 1 246 26 26 LYS H H 8.583 0.005 1 247 26 26 LYS HA H 5.156 0.004 1 248 26 26 LYS HB2 H 1.644 0.011 2 249 26 26 LYS HB3 H 1.789 0.004 2 250 26 26 LYS HE3 H 2.858 0.006 2 251 26 26 LYS HG2 H 1.567 0.05 2 252 26 26 LYS HG3 H 1.319 0.05 2 253 26 26 LYS C C 175.816 0.015 1 254 26 26 LYS CA C 55.443 0.022 1 255 26 26 LYS CB C 35.471 0.011 1 256 26 26 LYS CD C 29.439 0.4 1 257 26 26 LYS CE C 42.076 0.005 1 258 26 26 LYS CG C 24.899 0.4 1 259 26 26 LYS N N 122.863 0.036 1 260 27 27 THR H H 8.704 0.004 1 261 27 27 THR HA H 4.462 0.012 1 262 27 27 THR HB H 3.205 0.010 1 263 27 27 THR HG2 H 3.002 0.05 2 264 27 27 THR C C 172.322 0.027 1 265 27 27 THR CA C 59.144 0.051 1 266 27 27 THR CB C 70.165 0.107 1 267 27 27 THR CG2 C 17.831 0.4 1 268 27 27 THR N N 118.072 0.021 1 269 28 28 VAL H H 7.717 0.007 1 270 28 28 VAL HA H 4.274 0.003 1 271 28 28 VAL HB H 1.717 0.003 1 272 28 28 VAL HG1 H 0.754 0.006 2 273 28 28 VAL HG2 H 0.580 0.010 2 274 28 28 VAL C C 174.668 0.008 1 275 28 28 VAL CA C 61.578 0.037 1 276 28 28 VAL CB C 34.267 0.026 1 277 28 28 VAL CG1 C 21.255 0.149 2 278 28 28 VAL CG2 C 21.912 0.050 2 279 28 28 VAL N N 121.803 0.094 1 280 29 29 LEU H H 9.078 0.005 1 281 29 29 LEU HA H 4.358 0.007 1 282 29 29 LEU HB2 H 1.076 0.006 2 283 29 29 LEU HB3 H 1.995 0.009 2 284 29 29 LEU HD1 H 0.342 0.008 2 285 29 29 LEU HD2 H 0.402 0.010 2 286 29 29 LEU HG H 1.523 0.063 1 287 29 29 LEU C C 175.587 0.012 1 288 29 29 LEU CA C 53.420 0.058 1 289 29 29 LEU CB C 39.886 0.043 1 290 29 29 LEU CD1 C 26.820 0.058 2 291 29 29 LEU CD2 C 22.570 0.072 2 292 29 29 LEU CG C 26.330 0.4 1 293 29 29 LEU N N 129.675 0.030 1 294 30 30 LYS H H 8.300 0.005 1 295 30 30 LYS HA H 4.371 0.003 1 296 30 30 LYS HB3 H 1.630 0.006 2 297 30 30 LYS HE3 H 2.898 0.005 2 298 30 30 LYS HG2 H 1.182 0.05 2 299 30 30 LYS HG3 H 1.418 0.004 2 300 30 30 LYS CA C 56.008 0.030 1 301 30 30 LYS CB C 33.664 0.047 1 302 30 30 LYS CD C 28.567 0.4 1 303 30 30 LYS CE C 41.824 0.4 1 304 30 30 LYS CG C 24.878 0.048 1 305 30 30 LYS N N 123.729 0.046 1 306 31 31 GLY H H 8.784 0.007 1 307 31 31 GLY HA2 H 3.639 0.006 2 308 31 31 GLY HA3 H 3.487 0.005 2 309 31 31 GLY CA C 45.247 9.956 1 310 31 31 GLY N N 110.328 0.076 1 311 32 32 ILE H H 8.628 0.007 1 312 32 32 ILE HA H 4.153 0.007 1 313 32 32 ILE HB H 2.415 0.009 1 314 32 32 ILE HG12 H 1.196 0.014 2 315 32 32 ILE HG2 H 0.942 0.002 2 316 32 32 ILE C C 178.247 0.022 1 317 32 32 ILE CA C 58.791 0.024 1 318 32 32 ILE CB C 35.015 0.105 1 319 32 32 ILE CD1 C 9.142 0.4 1 320 32 32 ILE CG1 C 26.026 0.052 1 321 32 32 ILE CG2 C 18.468 0.055 1 322 32 32 ILE N N 120.372 0.026 1 323 33 33 HIS H H 8.985 0.005 1 324 33 33 HIS HA H 5.237 0.007 1 325 33 33 HIS HB2 H 3.256 0.003 2 326 33 33 HIS HB3 H 3.353 0.008 2 327 33 33 HIS HD2 H 7.432 0.008 1 328 33 33 HIS C C 173.373 0.029 1 329 33 33 HIS CA C 56.413 0.020 1 330 33 33 HIS CB C 29.693 0.037 1 331 33 33 HIS CD2 C 120.047 0.4 1 332 33 33 HIS N N 132.798 0.037 1 333 34 34 GLY H H 8.011 0.005 1 334 34 34 GLY HA2 H 4.029 0.002 2 335 34 34 GLY HA3 H 3.161 0.05 2 336 34 34 GLY C C 170.363 0.010 1 337 34 34 GLY CA C 45.303 0.083 1 338 34 34 GLY N N 107.781 0.034 1 339 35 35 LEU H H 7.677 0.006 1 340 35 35 LEU HA H 4.610 0.002 1 341 35 35 LEU HB2 H 1.235 0.006 2 342 35 35 LEU HB3 H 1.585 0.004 2 343 35 35 LEU HD1 H 0.710 0.006 2 344 35 35 LEU HD2 H 0.702 0.006 2 345 35 35 LEU HG H 1.573 0.002 1 346 35 35 LEU C C 175.497 0.4 1 347 35 35 LEU CA C 53.580 0.043 1 348 35 35 LEU CB C 43.936 0.014 1 349 35 35 LEU CD1 C 24.867 0.022 2 350 35 35 LEU CD2 C 24.097 0.031 2 351 35 35 LEU CG C 26.735 0.4 1 352 35 35 LEU N N 119.232 0.050 1 353 36 36 TYR H H 8.631 0.008 1 354 36 36 TYR HA H 5.005 0.003 1 355 36 36 TYR HB2 H 2.514 0.007 2 356 36 36 TYR HB3 H 2.929 0.013 2 357 36 36 TYR HD1 H 6.826 0.002 3 358 36 36 TYR HD2 H 6.826 0.002 3 359 36 36 TYR HE1 H 6.551 0.002 3 360 36 36 TYR HE2 H 6.551 0.002 3 361 36 36 TYR C C 175.425 0.029 1 362 36 36 TYR CA C 57.308 0.046 1 363 36 36 TYR CB C 41.572 0.017 1 364 36 36 TYR CD1 C 132.894 0.4 3 365 36 36 TYR CD2 C 132.894 0.4 3 366 36 36 TYR CE1 C 116.738 0.021 3 367 36 36 TYR CE2 C 116.738 0.021 3 368 36 36 TYR N N 120.403 0.066 1 369 37 37 CYS H H 8.332 0.013 1 370 37 37 CYS HA H 4.531 0.05 1 371 37 37 CYS C C 176.671 0.024 1 372 37 37 CYS CA C 59.813 0.001 1 373 37 37 CYS N N 126.363 0.070 1 374 38 38 VAL H H 8.271 0.019 1 375 38 38 VAL HA H 4.180 0.001 1 376 38 38 VAL HB H 2.293 0.013 1 377 38 38 VAL HG1 H 1.033 0.005 2 378 38 38 VAL CA C 63.419 0.108 1 379 38 38 VAL CB C 31.777 0.098 1 380 38 38 VAL CG1 C 21.534 0.4 2 381 38 38 VAL CG2 C 19.781 0.4 2 382 38 38 VAL N N 122.512 0.108 1 383 39 39 HIS H H 10.142 0.018 1 384 39 39 HIS HA H 4.750 0.05 1 385 39 39 HIS HB2 H 3.060 0.004 2 386 39 39 HIS HB3 H 3.359 0.006 2 387 39 39 HIS HD2 H 7.425 0.004 1 388 39 39 HIS CA C 57.575 0.022 1 389 39 39 HIS CB C 31.258 0.028 1 390 39 39 HIS CD2 C 120.203 0.4 1 391 39 39 HIS N N 124.290 0.052 1 392 40 40 CYS H H 9.680 0.011 1 393 40 40 CYS HA H 4.479 0.05 1 394 40 40 CYS HB3 H 2.970 0.05 2 395 40 40 CYS CA C 58.315 0.030 1 396 40 40 CYS CB C 32.214 0.045 1 397 40 40 CYS N N 126.073 0.115 1 398 41 41 GLU H H 7.722 0.010 1 399 41 41 GLU CA C 61.799 0.028 1 400 41 41 GLU CB C 28.687 0.4 1 401 41 41 GLU N N 115.339 0.204 1 402 42 42 GLU HA H 4.369 0.001 1 403 42 42 GLU HB3 H 1.987 0.013 2 404 42 42 GLU HG3 H 2.611 0.05 2 405 42 42 GLU CA C 58.003 0.012 1 406 42 42 GLU CB C 29.740 0.038 1 407 42 42 GLU CG C 34.516 0.4 1 408 43 43 SER H H 7.829 0.014 1 409 43 43 SER HA H 5.306 0.05 1 410 43 43 SER HB2 H 3.288 0.002 2 411 43 43 SER HB3 H 3.619 0.004 2 412 43 43 SER C C 173.594 0.061 1 413 43 43 SER CA C 55.558 0.023 1 414 43 43 SER CB C 67.442 0.082 1 415 43 43 SER N N 117.798 0.135 1 416 44 44 ILE H H 8.673 0.005 1 417 44 44 ILE HA H 4.131 0.05 1 418 44 44 ILE HB H 1.425 0.004 1 419 44 44 ILE HD1 H 0.755 0.012 2 420 44 44 ILE HG12 H 1.331 0.007 2 421 44 44 ILE HG13 H 0.968 0.002 2 422 44 44 ILE HG2 H 0.721 0.007 2 423 44 44 ILE C C 175.036 0.052 1 424 44 44 ILE CA C 61.011 0.016 1 425 44 44 ILE CB C 41.703 0.018 1 426 44 44 ILE CD1 C 13.682 0.096 1 427 44 44 ILE CG1 C 27.621 0.043 1 428 44 44 ILE CG2 C 16.822 0.045 1 429 44 44 ILE N N 122.092 0.040 1 430 45 45 MET H H 8.556 0.005 1 431 45 45 MET HA H 4.928 0.004 1 432 45 45 MET HB2 H 1.772 0.05 2 433 45 45 MET HB3 H 2.029 0.05 2 434 45 45 MET HG2 H 2.138 0.004 2 435 45 45 MET HG3 H 2.507 0.006 2 436 45 45 MET C C 175.933 0.004 1 437 45 45 MET CA C 54.342 0.041 1 438 45 45 MET CB C 36.801 0.051 1 439 45 45 MET CG C 32.947 0.064 1 440 45 45 MET N N 127.264 0.042 1 441 46 46 ASN H H 9.227 0.011 1 442 46 46 ASN HA H 4.639 0.009 1 443 46 46 ASN HB2 H 2.835 0.003 2 444 46 46 ASN HB3 H 3.363 0.004 2 445 46 46 ASN C C 175.661 0.043 1 446 46 46 ASN CA C 51.299 0.072 1 447 46 46 ASN CB C 37.671 0.017 1 448 46 46 ASN N N 122.664 0.029 1 449 47 47 LYS H H 8.281 0.003 1 450 47 47 LYS HA H 3.982 0.010 1 451 47 47 LYS HB2 H 1.783 0.05 2 452 47 47 LYS HB3 H 1.901 0.004 2 453 47 47 LYS HD3 H 1.737 0.05 2 454 47 47 LYS HE3 H 3.002 0.05 2 455 47 47 LYS HG3 H 1.401 0.05 2 456 47 47 LYS C C 177.842 0.018 1 457 47 47 LYS CA C 60.556 0.028 1 458 47 47 LYS CB C 32.396 0.030 1 459 47 47 LYS CD C 28.706 0.4 1 460 47 47 LYS CE C 42.474 0.4 1 461 47 47 LYS CG C 24.737 0.4 1 462 47 47 LYS N N 119.675 0.039 1 463 48 48 GLU H H 8.148 0.004 1 464 48 48 GLU HA H 4.087 0.004 1 465 48 48 GLU HB2 H 2.012 0.05 2 466 48 48 GLU HB3 H 2.111 0.05 2 467 48 48 GLU HG2 H 2.327 0.05 2 468 48 48 GLU HG3 H 2.287 0.05 2 469 48 48 GLU C C 180.466 0.010 1 470 48 48 GLU CA C 60.186 0.031 1 471 48 48 GLU CB C 28.947 0.034 1 472 48 48 GLU CG C 36.846 0.4 1 473 48 48 GLU N N 119.340 0.063 1 474 49 49 GLU H H 8.746 0.005 1 475 49 49 GLU HA H 4.104 0.008 1 476 49 49 GLU HB2 H 2.057 0.05 2 477 49 49 GLU HB3 H 2.195 0.05 2 478 49 49 GLU HG3 H 2.523 0.05 2 479 49 49 GLU C C 180.121 0.011 1 480 49 49 GLU CA C 58.489 0.027 1 481 49 49 GLU CB C 29.751 0.032 1 482 49 49 GLU CG C 36.981 0.4 1 483 49 49 GLU N N 121.520 0.060 1 484 50 50 SER H H 9.096 0.005 1 485 50 50 SER HA H 4.325 0.006 1 486 50 50 SER HB3 H 3.990 0.004 2 487 50 50 SER C C 176.924 0.003 1 488 50 50 SER CA C 61.962 0.058 1 489 50 50 SER CB C 62.532 0.065 1 490 50 50 SER N N 117.754 0.070 1 491 51 51 ASP H H 8.616 0.006 1 492 51 51 ASP HA H 4.441 0.004 1 493 51 51 ASP HB2 H 2.637 0.05 2 494 51 51 ASP HB3 H 2.872 0.05 2 495 51 51 ASP C C 179.174 0.041 1 496 51 51 ASP CA C 57.586 0.016 1 497 51 51 ASP CB C 39.872 0.026 1 498 51 51 ASP N N 122.859 0.053 1 499 52 52 ALA H H 7.850 0.007 1 500 52 52 ALA HA H 4.261 0.013 1 501 52 52 ALA HB H 1.616 0.008 2 502 52 52 ALA C C 180.558 0.032 1 503 52 52 ALA CA C 55.289 0.076 1 504 52 52 ALA CB C 18.173 0.056 1 505 52 52 ALA N N 123.612 0.063 1 506 53 53 PHE H H 8.178 0.004 1 507 53 53 PHE HA H 4.203 0.005 1 508 53 53 PHE HB2 H 3.307 0.008 2 509 53 53 PHE HB3 H 3.371 0.007 2 510 53 53 PHE HD1 H 7.119 0.001 3 511 53 53 PHE HD2 H 7.119 0.001 3 512 53 53 PHE HE1 H 7.168 0.001 3 513 53 53 PHE HE2 H 7.168 0.001 3 514 53 53 PHE C C 177.106 0.007 1 515 53 53 PHE CA C 61.026 0.078 1 516 53 53 PHE CB C 39.693 0.051 1 517 53 53 PHE CD1 C 130.893 0.4 3 518 53 53 PHE CD2 C 130.893 0.4 3 519 53 53 PHE CE1 C 130.815 0.045 3 520 53 53 PHE CE2 C 130.815 0.045 3 521 53 53 PHE N N 120.681 0.053 1 522 54 54 MET H H 8.932 0.005 1 523 54 54 MET HA H 4.107 0.003 1 524 54 54 MET HB2 H 1.997 0.05 2 525 54 54 MET HB3 H 2.317 0.05 2 526 54 54 MET HG3 H 2.771 0.003 2 527 54 54 MET C C 178.651 0.006 1 528 54 54 MET CA C 56.423 0.037 1 529 54 54 MET CB C 30.744 0.036 1 530 54 54 MET CG C 32.508 0.033 1 531 54 54 MET N N 117.159 0.049 1 532 55 55 ALA H H 8.189 0.005 1 533 55 55 ALA HA H 4.067 0.006 1 534 55 55 ALA HB H 1.514 0.004 2 535 55 55 ALA C C 181.266 0.017 1 536 55 55 ALA CA C 55.407 0.062 1 537 55 55 ALA CB C 17.799 0.051 1 538 55 55 ALA N N 122.162 0.086 1 539 56 56 GLN H H 7.278 0.004 1 540 56 56 GLN HA H 4.092 0.001 1 541 56 56 GLN HB2 H 2.002 0.05 2 542 56 56 GLN HB3 H 2.183 0.05 2 543 56 56 GLN HE21 H 7.256 0.05 2 544 56 56 GLN HE22 H 7.176 0.05 2 545 56 56 GLN HG2 H 2.293 0.05 2 546 56 56 GLN HG3 H 2.598 0.05 2 547 56 56 GLN C C 179.103 0.008 1 548 56 56 GLN CA C 59.428 0.014 1 549 56 56 GLN CB C 29.383 0.025 1 550 56 56 GLN CG C 35.015 0.4 1 551 56 56 GLN N N 117.540 0.073 1 552 56 56 GLN NE2 N 112.254 0.017 1 553 57 57 VAL H H 7.821 0.004 1 554 57 57 VAL HA H 2.952 0.006 1 555 57 57 VAL HB H 1.766 0.006 1 556 57 57 VAL HG1 H 0.426 0.004 2 557 57 57 VAL HG2 H -0.172 0.03 2 558 57 57 VAL C C 177.876 0.028 1 559 57 57 VAL CA C 66.980 0.095 1 560 57 57 VAL CB C 31.674 0.043 1 561 57 57 VAL CG1 C 20.892 0.036 2 562 57 57 VAL CG2 C 22.529 0.008 2 563 57 57 VAL N N 122.665 0.039 1 564 58 58 LYS H H 8.691 0.005 1 565 58 58 LYS HA H 3.613 0.005 1 566 58 58 LYS HB3 H 1.781 0.009 2 567 58 58 LYS HD3 H 1.565 0.05 2 568 58 58 LYS HE3 H 2.847 0.05 2 569 58 58 LYS HG3 H 1.288 0.05 2 570 58 58 LYS C C 179.408 0.005 1 571 58 58 LYS CA C 60.289 0.023 1 572 58 58 LYS CB C 32.273 0.063 1 573 58 58 LYS CD C 29.480 0.4 1 574 58 58 LYS CE C 41.877 0.4 1 575 58 58 LYS CG C 26.064 0.4 1 576 58 58 LYS N N 118.796 0.050 1 577 59 59 ALA H H 7.521 0.005 1 578 59 59 ALA HA H 4.147 0.002 1 579 59 59 ALA HB H 1.489 0.005 . 580 59 59 ALA C C 180.176 0.010 1 581 59 59 ALA CA C 54.851 0.063 1 582 59 59 ALA CB C 17.871 0.282 1 583 59 59 ALA N N 121.313 0.051 1 584 60 60 PHE H H 7.787 0.006 1 585 60 60 PHE HA H 4.526 0.003 1 586 60 60 PHE HB2 H 2.888 0.001 2 587 60 60 PHE HB3 H 3.301 0.006 2 588 60 60 PHE HD1 H 7.099 0.005 3 589 60 60 PHE HD2 H 7.099 0.005 3 590 60 60 PHE C C 178.090 0.021 1 591 60 60 PHE CA C 60.713 0.084 1 592 60 60 PHE CB C 38.704 0.081 1 593 60 60 PHE CD1 C 131.313 0.4 3 594 60 60 PHE CD2 C 131.313 0.4 3 595 60 60 PHE N N 120.083 0.047 1 596 61 61 ARG H H 8.577 0.004 1 597 61 61 ARG HA H 3.320 0.002 1 598 61 61 ARG HB2 H 1.236 0.05 2 599 61 61 ARG HB3 H 1.475 0.05 2 600 61 61 ARG HE H 6.486 0.05 1 601 61 61 ARG C C 177.989 0.047 1 602 61 61 ARG CA C 59.756 0.114 1 603 61 61 ARG CB C 30.527 0.067 1 604 61 61 ARG CD C 44.077 0.4 1 605 61 61 ARG CG C 26.861 0.4 1 606 61 61 ARG N N 118.460 0.045 1 607 61 61 ARG NE N 83.422 0.4 1 608 62 62 ALA H H 7.808 0.005 1 609 62 62 ALA HA H 4.070 0.007 1 610 62 62 ALA HB H 1.427 0.012 2 611 62 62 ALA C C 180.191 0.004 1 612 62 62 ALA CA C 54.796 0.065 1 613 62 62 ALA CB C 17.870 0.052 1 614 62 62 ALA N N 118.781 0.062 1 615 63 63 SER H H 7.630 0.007 1 616 63 63 SER HA H 4.212 0.003 1 617 63 63 SER HB3 H 3.990 0.004 2 618 63 63 SER C C 176.302 0.055 1 619 63 63 SER CA C 61.091 0.030 1 620 63 63 SER CB C 62.954 0.061 1 621 63 63 SER N N 115.101 0.053 1 622 64 64 VAL H H 7.706 0.004 1 623 64 64 VAL HA H 3.622 0.003 1 624 64 64 VAL HB H 1.951 0.009 1 625 64 64 VAL HG1 H 0.425 0.05 2 626 64 64 VAL HG2 H 0.748 0.05 2 627 64 64 VAL C C 178.423 0.065 1 628 64 64 VAL CA C 65.374 0.080 1 629 64 64 VAL CB C 31.981 0.134 1 630 64 64 VAL CG1 C 21.464 0.4 2 631 64 64 VAL CG2 C 22.536 0.4 2 632 64 64 VAL N N 122.326 0.072 1 633 65 65 ASN H H 8.361 0.009 1 634 65 65 ASN HA H 4.454 0.006 1 635 65 65 ASN HB3 H 2.788 0.005 2 636 65 65 ASN HD21 H 7.379 0.05 2 637 65 65 ASN HD22 H 6.658 0.05 2 638 65 65 ASN C C 176.101 0.011 1 639 65 65 ASN CA C 54.813 0.129 1 640 65 65 ASN CB C 38.383 0.021 1 641 65 65 ASN N N 119.088 0.063 1 642 65 65 ASN ND2 N 110.893 0.001 1 643 66 66 ALA H H 7.622 0.004 1 644 66 66 ALA HA H 4.202 0.011 1 645 66 66 ALA HB H 1.409 0.004 2 646 66 66 ALA C C 177.779 0.052 1 647 66 66 ALA CA C 53.194 0.057 1 648 66 66 ALA CB C 18.773 0.026 1 649 66 66 ALA N N 120.981 0.028 1 650 67 67 GLU H H 7.626 0.005 1 651 67 67 GLU HA H 4.215 0.008 1 652 67 67 GLU HB2 H 1.977 0.002 2 653 67 67 GLU HB3 H 2.059 0.002 2 654 67 67 GLU HG2 H 2.365 0.05 2 655 67 67 GLU HG3 H 2.205 0.05 2 656 67 67 GLU C C 176.320 0.008 1 657 67 67 GLU CA C 56.845 0.019 1 658 67 67 GLU CB C 30.445 0.005 1 659 67 67 GLU CG C 36.291 0.4 1 660 67 67 GLU N N 117.211 0.021 1 661 68 68 THR H H 7.605 0.005 1 662 68 68 THR HA H 4.324 0.007 1 663 68 68 THR HB H 4.043 0.009 1 664 68 68 THR HG2 H 1.072 0.009 2 665 68 68 THR C C 173.666 0.006 1 666 68 68 THR CA C 61.262 0.030 1 667 68 68 THR CB C 70.523 0.132 1 668 68 68 THR CG2 C 21.433 0.023 1 669 68 68 THR N N 113.090 0.027 1 670 69 69 VAL H H 8.221 0.005 1 671 69 69 VAL HA H 4.251 0.009 1 672 69 69 VAL HB H 1.972 0.009 1 673 69 69 VAL HG1 H 0.831 0.011 2 674 69 69 VAL HG2 H 0.685 0.002 2 675 69 69 VAL C C 173.933 0.042 1 676 69 69 VAL CA C 60.053 0.076 1 677 69 69 VAL CB C 33.716 0.025 1 678 69 69 VAL CG1 C 21.193 0.055 2 679 69 69 VAL N N 119.124 0.052 1 680 70 70 ALA H H 8.338 0.004 1 681 70 70 ALA HA H 4.678 0.05 1 682 70 70 ALA HB H 1.520 0.003 2 683 70 70 ALA C C 176.798 0.4 1 684 70 70 ALA CA C 50.466 0.055 1 685 70 70 ALA CB C 18.060 0.218 1 686 70 70 ALA N N 128.477 0.043 1 687 71 71 PRO HA H 4.072 0.004 1 688 71 71 PRO HB2 H 2.509 0.05 2 689 71 71 PRO HB3 H 1.940 0.05 2 690 71 71 PRO C C 177.928 0.4 1 691 71 71 PRO CA C 66.153 0.102 1 692 71 71 PRO CB C 31.918 0.074 1 693 71 71 PRO CD C 50.554 0.4 1 694 71 71 PRO CG C 28.058 0.4 1 695 72 72 GLU H H 8.878 0.006 1 696 72 72 GLU HA H 4.014 0.008 1 697 72 72 GLU HB3 H 2.044 0.05 2 698 72 72 GLU HG3 H 2.345 0.05 2 699 72 72 GLU C C 178.712 0.008 1 700 72 72 GLU CA C 59.686 0.061 1 701 72 72 GLU CB C 28.787 0.012 1 702 72 72 GLU CG C 36.471 0.4 1 703 72 72 GLU N N 113.601 0.070 1 704 73 73 PHE H H 7.724 0.005 1 705 73 73 PHE HA H 4.270 0.004 1 706 73 73 PHE HB3 H 3.352 0.010 3 707 73 73 PHE HE1 H 7.357 0.002 3 708 73 73 PHE HE2 H 7.357 0.002 3 709 73 73 PHE C C 175.658 0.023 1 710 73 73 PHE CA C 60.929 0.042 1 711 73 73 PHE CB C 39.341 0.066 1 712 73 73 PHE CE1 C 131.139 0.018 3 713 73 73 PHE CE2 C 131.139 0.018 3 714 73 73 PHE N N 120.941 0.091 1 715 74 74 ILE H H 7.201 0.006 1 716 74 74 ILE HA H 3.163 0.005 1 717 74 74 ILE HB H 2.152 0.007 1 718 74 74 ILE HG12 H 1.403 0.05 2 719 74 74 ILE HG13 H 1.029 0.05 2 720 74 74 ILE C C 176.997 0.005 1 721 74 74 ILE CA C 65.461 0.096 1 722 74 74 ILE CB C 37.543 0.036 1 723 74 74 ILE CD1 C 13.799 0.4 1 724 74 74 ILE CG1 C 28.343 0.4 1 725 74 74 ILE CG2 C 17.918 0.4 1 726 74 74 ILE N N 118.069 0.073 1 727 75 75 VAL H H 7.632 0.006 1 728 75 75 VAL HA H 3.509 0.011 1 729 75 75 VAL HB H 1.989 0.003 1 730 75 75 VAL HG1 H 1.090 0.006 2 731 75 75 VAL HG2 H 0.904 0.004 2 732 75 75 VAL C C 177.245 0.005 1 733 75 75 VAL CA C 66.248 0.106 1 734 75 75 VAL CB C 32.130 0.036 1 735 75 75 VAL CG1 C 22.236 0.060 2 736 75 75 VAL CG2 C 21.224 0.020 2 737 75 75 VAL N N 116.351 0.052 1 738 76 76 LYS H H 7.507 0.006 1 739 76 76 LYS HA H 3.822 0.006 1 740 76 76 LYS HB2 H 1.823 0.003 2 741 76 76 LYS HB3 H 1.944 0.001 2 742 76 76 LYS HD3 H 1.610 0.05 2 743 76 76 LYS HE3 H 2.874 0.05 2 744 76 76 LYS HG3 H 1.211 0.05 2 745 76 76 LYS C C 180.043 0.006 1 746 76 76 LYS CA C 59.841 0.025 1 747 76 76 LYS CB C 31.979 0.015 1 748 76 76 LYS CD C 29.568 0.4 1 749 76 76 LYS CE C 41.992 0.4 1 750 76 76 LYS CG C 25.100 0.4 1 751 76 76 LYS N N 118.149 0.054 1 752 77 77 VAL H H 7.928 0.005 1 753 77 77 VAL HA H 3.427 0.009 1 754 77 77 VAL HB H 1.587 0.014 1 755 77 77 VAL HG1 H 0.393 0.009 2 756 77 77 VAL HG2 H 0.784 0.002 2 757 77 77 VAL C C 177.080 0.015 1 758 77 77 VAL CA C 66.776 0.103 1 759 77 77 VAL CB C 31.496 0.020 1 760 77 77 VAL CG1 C 22.651 0.086 2 761 77 77 VAL CG2 C 22.154 0.002 2 762 77 77 VAL N N 119.543 0.052 1 763 78 78 ARG H H 8.417 0.005 1 764 78 78 ARG HA H 3.613 0.008 1 765 78 78 ARG HB2 H 1.657 0.05 2 766 78 78 ARG HB3 H 2.120 0.05 2 767 78 78 ARG C C 178.891 0.006 1 768 78 78 ARG CA C 62.114 0.036 1 769 78 78 ARG CB C 29.301 0.022 1 770 78 78 ARG CD C 41.788 0.4 1 771 78 78 ARG N N 119.955 0.082 1 772 79 79 LYS H H 8.426 0.006 1 773 79 79 LYS HA H 4.110 0.006 1 774 79 79 LYS HB3 H 1.831 0.05 2 775 79 79 LYS HD3 H 1.624 0.05 2 776 79 79 LYS C C 180.933 0.015 1 777 79 79 LYS CA C 59.713 0.015 1 778 79 79 LYS CB C 32.107 0.062 1 779 79 79 LYS CD C 29.436 0.4 1 780 79 79 LYS CG C 26.008 0.4 1 781 79 79 LYS N N 115.637 0.040 1 782 80 80 LYS H H 8.019 0.004 1 783 80 80 LYS HA H 4.097 0.004 1 784 80 80 LYS HB3 H 2.016 0.007 2 785 80 80 LYS HG3 H 1.525 0.05 2 786 80 80 LYS C C 177.902 0.023 1 787 80 80 LYS CA C 59.334 0.054 1 788 80 80 LYS CB C 32.052 0.053 1 789 80 80 LYS CD C 30.195 0.4 1 790 80 80 LYS CE C 41.956 0.4 1 791 80 80 LYS CG C 24.883 0.4 1 792 80 80 LYS N N 123.204 0.028 1 793 81 81 LEU H H 7.611 0.005 1 794 81 81 LEU HA H 4.233 0.007 1 795 81 81 LEU HB2 H 1.682 0.008 2 796 81 81 LEU HB3 H 1.758 0.005 2 797 81 81 LEU HG H 0.890 0.004 1 798 81 81 LEU C C 175.134 0.4 1 799 81 81 LEU CA C 54.377 0.064 1 800 81 81 LEU CB C 41.838 0.021 1 801 81 81 LEU CD1 C 21.978 0.4 2 802 81 81 LEU CG C 26.998 0.006 1 803 81 81 LEU N N 117.256 0.069 1 804 82 82 SER H H 7.899 0.004 1 805 82 82 SER HA H 3.920 0.002 1 806 82 82 SER HB3 H 4.180 0.006 2 807 82 82 SER C C 173.583 0.024 1 808 82 82 SER CA C 58.653 0.136 1 809 82 82 SER CB C 61.554 0.022 1 810 82 82 SER N N 112.580 0.058 1 811 83 83 LEU H H 7.232 0.005 1 812 83 83 LEU HA H 5.002 0.003 1 813 83 83 LEU HB2 H 1.380 0.05 2 814 83 83 LEU HB3 H 1.526 0.006 2 815 83 83 LEU HD1 H 0.693 0.007 2 816 83 83 LEU HG H 1.321 0.05 1 817 83 83 LEU C C 178.564 0.020 1 818 83 83 LEU CA C 52.514 0.067 1 819 83 83 LEU CB C 45.504 0.111 1 820 83 83 LEU CD1 C 22.962 0.038 2 821 83 83 LEU CG C 26.659 0.4 1 822 83 83 LEU N N 116.391 0.104 1 823 84 84 THR H H 9.021 0.013 1 824 84 84 THR HA H 4.374 0.004 1 825 84 84 THR HB H 4.754 0.007 1 826 84 84 THR C C 176.012 0.022 1 827 84 84 THR CA C 61.026 0.056 1 828 84 84 THR CB C 70.900 0.172 1 829 84 84 THR CG2 C 21.852 0.4 1 830 84 84 THR N N 114.350 0.068 1 831 85 85 GLN H H 9.225 0.005 1 832 85 85 GLN HA H 3.724 0.379 1 833 85 85 GLN HB3 H 1.984 0.05 2 834 85 85 GLN C C 179.096 0.014 1 835 85 85 GLN CA C 61.017 0.056 1 836 85 85 GLN CB C 27.937 0.062 1 837 85 85 GLN CG C 34.425 0.4 1 838 85 85 GLN N N 120.527 0.047 1 839 86 86 LYS H H 8.516 0.006 1 840 86 86 LYS HA H 4.066 0.005 1 841 86 86 LYS HB2 H 1.704 0.05 2 842 86 86 LYS HB3 H 1.913 0.05 2 843 86 86 LYS HG2 H 1.483 0.05 2 844 86 86 LYS HG3 H 1.651 0.05 2 845 86 86 LYS C C 178.663 0.010 1 846 86 86 LYS CA C 60.097 0.057 1 847 86 86 LYS CB C 32.940 0.009 1 848 86 86 LYS CD C 29.607 0.4 1 849 86 86 LYS CE C 42.148 0.4 1 850 86 86 LYS CG C 25.006 0.4 1 851 86 86 LYS N N 121.684 0.045 1 852 87 87 GLU H H 7.786 0.005 1 853 87 87 GLU HA H 3.988 0.006 1 854 87 87 GLU HB2 H 2.133 0.05 2 855 87 87 GLU HB3 H 1.807 0.05 2 856 87 87 GLU C C 179.280 0.019 1 857 87 87 GLU CA C 58.775 0.037 1 858 87 87 GLU CB C 32.100 0.4 1 859 87 87 GLU CG C 37.162 0.4 1 860 87 87 GLU N N 119.416 0.061 1 861 88 88 ALA H H 8.367 0.005 1 862 88 88 ALA HA H 3.702 0.005 1 863 88 88 ALA HB H 0.339 0.006 2 864 88 88 ALA C C 178.364 0.012 1 865 88 88 ALA CA C 55.098 0.032 1 866 88 88 ALA CB C 15.525 0.107 1 867 88 88 ALA N N 119.267 0.101 1 868 89 89 SER H H 7.960 0.006 1 869 89 89 SER HA H 4.433 0.05 1 870 89 89 SER HB3 H 4.437 0.002 2 871 89 89 SER C C 176.367 0.4 1 872 89 89 SER CA C 62.602 0.047 1 873 89 89 SER N N 114.702 0.078 1 874 90 90 GLU H H 7.713 0.003 1 875 90 90 GLU HA H 3.981 0.008 1 876 90 90 GLU HB2 H 2.001 0.006 2 877 90 90 GLU HB3 H 2.188 0.002 2 878 90 90 GLU HG2 H 2.224 0.05 2 879 90 90 GLU HG3 H 2.404 0.05 2 880 90 90 GLU C C 178.323 0.4 1 881 90 90 GLU CA C 59.204 0.016 1 882 90 90 GLU CB C 29.490 0.028 1 883 90 90 GLU CG C 36.331 0.4 1 884 91 91 ILE H H 7.966 0.005 1 885 91 91 ILE HA H 3.582 0.007 1 886 91 91 ILE HB H 1.168 0.010 1 887 91 91 ILE HD1 H 0.606 0.05 2 888 91 91 ILE HG12 H 1.648 0.005 2 889 91 91 ILE HG13 H 0.891 0.003 2 890 91 91 ILE HG2 H 0.012 0.008 2 891 91 91 ILE C C 177.082 0.017 1 892 91 91 ILE CA C 64.479 0.076 1 893 91 91 ILE CB C 39.390 0.067 1 894 91 91 ILE CD1 C 8.637 0.4 1 895 91 91 ILE CG1 C 28.836 0.098 1 896 91 91 ILE CG2 C 16.050 0.108 1 897 91 91 ILE N N 118.598 0.033 1 898 92 92 PHE H H 8.491 0.005 1 899 92 92 PHE HA H 4.418 0.004 1 900 92 92 PHE HB2 H 3.367 0.003 2 901 92 92 PHE HB3 H 3.468 0.014 2 902 92 92 PHE HD1 H 7.552 0.003 3 903 92 92 PHE HD2 H 7.552 0.003 3 904 92 92 PHE HE1 H 6.885 0.002 3 905 92 92 PHE HE2 H 6.885 0.002 3 906 92 92 PHE C C 177.257 0.003 1 907 92 92 PHE CA C 59.498 0.040 1 908 92 92 PHE CB C 39.330 0.071 1 909 92 92 PHE CD1 C 131.700 0.013 3 910 92 92 PHE CD2 C 131.700 0.013 3 911 92 92 PHE CE1 C 128.901 0.4 3 912 92 92 PHE CE2 C 128.901 0.4 3 913 92 92 PHE N N 113.032 0.028 1 914 93 93 GLY H H 7.597 0.005 1 915 93 93 GLY HA2 H 4.174 0.012 2 916 93 93 GLY HA3 H 4.006 0.003 2 917 93 93 GLY C C 172.165 0.030 1 918 93 93 GLY CA C 44.594 0.044 1 919 93 93 GLY N N 107.602 0.084 1 920 94 94 GLY H H 8.270 0.004 1 921 94 94 GLY HA2 H 4.696 0.008 2 922 94 94 GLY HA3 H 3.847 0.009 2 923 94 94 GLY C C 175.535 0.001 1 924 94 94 GLY CA C 44.851 0.144 1 925 94 94 GLY N N 102.696 0.092 1 926 95 95 GLY H H 8.307 0.004 1 927 95 95 GLY HA2 H 4.454 0.004 2 928 95 95 GLY HA3 H 3.822 0.008 2 929 95 95 GLY C C 174.370 0.021 1 930 95 95 GLY CA C 43.860 0.016 1 931 95 95 GLY N N 111.041 0.079 1 932 96 96 VAL H H 8.135 0.004 1 933 96 96 VAL HA H 3.816 0.005 1 934 96 96 VAL HB H 2.022 0.018 1 935 96 96 VAL HG1 H 0.992 0.002 2 936 96 96 VAL HG2 H 0.941 0.006 2 937 96 96 VAL C C 176.903 0.4 1 938 96 96 VAL CA C 64.826 0.103 1 939 96 96 VAL CB C 31.662 0.050 1 940 96 96 VAL CG1 C 20.791 0.081 2 941 96 96 VAL CG2 C 20.643 0.098 2 942 96 96 VAL N N 117.632 0.023 1 943 97 97 ASN HA H 4.782 0.004 1 944 97 97 ASN HB2 H 2.771 0.006 2 945 97 97 ASN HB3 H 2.896 0.004 2 946 97 97 ASN C C 176.233 0.4 1 947 97 97 ASN CA C 53.247 0.106 1 948 97 97 ASN CB C 38.239 0.022 1 949 98 98 ALA H H 7.655 0.006 1 950 98 98 ALA HA H 3.432 0.011 1 951 98 98 ALA HB H 1.270 0.005 2 952 98 98 ALA C C 178.024 0.011 1 953 98 98 ALA CA C 56.111 0.101 1 954 98 98 ALA CB C 18.569 0.073 1 955 98 98 ALA N N 122.200 0.053 1 956 99 99 PHE H H 8.192 0.005 1 957 99 99 PHE HA H 3.696 0.006 1 958 99 99 PHE HB2 H 3.127 0.014 2 959 99 99 PHE HB3 H 2.876 0.009 2 960 99 99 PHE C C 177.876 0.007 1 961 99 99 PHE CA C 62.321 0.040 1 962 99 99 PHE CB C 37.309 0.076 1 963 99 99 PHE N N 113.625 0.094 1 964 100 100 SER H H 7.684 0.007 1 965 100 100 SER HA H 4.106 0.008 1 966 100 100 SER HB3 H 3.806 0.006 2 967 100 100 SER C C 176.994 0.007 1 968 100 100 SER CA C 61.208 0.065 1 969 100 100 SER CB C 62.438 0.034 1 970 100 100 SER N N 113.961 0.069 1 971 101 101 ARG H H 7.194 0.004 1 972 101 101 ARG HA H 4.111 0.003 1 973 101 101 ARG HB2 H 1.579 0.005 2 974 101 101 ARG HB3 H 1.739 0.008 2 975 101 101 ARG HE H 7.145 0.05 1 976 101 101 ARG C C 180.085 0.005 1 977 101 101 ARG CA C 59.276 0.030 1 978 101 101 ARG CB C 30.506 0.077 1 979 101 101 ARG CD C 43.542 0.4 1 980 101 101 ARG CG C 27.744 0.4 1 981 101 101 ARG N N 118.648 0.090 1 982 101 101 ARG NE N 84.839 0.4 1 983 102 102 TYR H H 8.576 0.006 1 984 102 102 TYR HA H 4.764 0.004 1 985 102 102 TYR HB2 H 2.682 0.014 2 986 102 102 TYR HB3 H 3.011 0.023 2 987 102 102 TYR C C 180.702 0.003 1 988 102 102 TYR CA C 57.071 0.062 1 989 102 102 TYR CB C 37.634 0.046 1 990 102 102 TYR N N 119.044 0.088 1 991 103 103 GLU H H 8.419 0.005 1 992 103 103 GLU HA H 3.910 0.005 1 993 103 103 GLU HB2 H 1.900 0.05 2 994 103 103 GLU HB3 H 2.015 0.05 2 995 103 103 GLU HG3 H 2.816 0.05 2 996 103 103 GLU C C 176.793 0.015 1 997 103 103 GLU CA C 59.282 0.075 1 998 103 103 GLU CB C 28.854 0.032 1 999 103 103 GLU CG C 38.774 0.4 1 1000 103 103 GLU N N 116.876 0.087 1 1001 104 104 LYS H H 7.233 0.005 1 1002 104 104 LYS HA H 4.453 0.004 1 1003 104 104 LYS HB2 H 1.807 0.005 2 1004 104 104 LYS HB3 H 1.993 0.010 2 1005 104 104 LYS HD3 H 1.645 0.05 2 1006 104 104 LYS HE3 H 2.970 0.05 2 1007 104 104 LYS HG3 H 1.486 0.05 2 1008 104 104 LYS C C 177.003 0.008 1 1009 104 104 LYS CA C 56.068 0.034 1 1010 104 104 LYS CB C 33.686 0.050 1 1011 104 104 LYS CD C 29.016 0.4 1 1012 104 104 LYS CE C 42.095 0.4 1 1013 104 104 LYS CG C 25.439 0.4 1 1014 104 104 LYS N N 116.584 0.136 1 1015 105 105 GLY H H 7.646 0.005 1 1016 105 105 GLY HA2 H 4.237 0.005 2 1017 105 105 GLY HA3 H 3.930 0.014 2 1018 105 105 GLY C C 174.277 0.025 1 1019 105 105 GLY CA C 45.596 0.070 1 1020 105 105 GLY N N 105.368 0.102 1 1021 106 106 ASN H H 8.069 0.004 1 1022 106 106 ASN HA H 4.787 0.003 1 1023 106 106 ASN HB2 H 2.902 0.005 2 1024 106 106 ASN HB3 H 2.587 0.006 2 1025 106 106 ASN HD21 H 7.465 0.05 2 1026 106 106 ASN HD22 H 6.835 0.05 2 1027 106 106 ASN C C 173.833 0.022 1 1028 106 106 ASN CA C 53.764 0.102 1 1029 106 106 ASN CB C 39.740 0.009 1 1030 106 106 ASN N N 115.820 0.065 1 1031 106 106 ASN ND2 N 110.174 0.001 1 1032 107 107 ALA H H 7.327 0.004 1 1033 107 107 ALA HA H 4.548 0.004 1 1034 107 107 ALA HB H 1.369 0.005 2 1035 107 107 ALA C C 175.415 0.017 1 1036 107 107 ALA CA C 51.365 0.033 1 1037 107 107 ALA CB C 22.234 0.036 1 1038 107 107 ALA N N 118.140 0.048 1 1039 108 108 GLN H H 8.766 0.004 1 1040 108 108 GLN HE21 H 7.480 0.002 2 1041 108 108 GLN HE22 H 6.945 0.004 2 1042 108 108 GLN C C 173.550 0.4 1 1043 108 108 GLN CA C 52.310 0.042 1 1044 108 108 GLN CB C 30.044 0.103 1 1045 108 108 GLN CG C 33.586 0.024 1 1046 108 108 GLN N N 120.729 0.029 1 1047 108 108 GLN NE2 N 112.466 0.164 1 1048 116 116 LEU HA H 4.213 0.012 1 1049 116 116 LEU HB2 H 2.111 0.011 2 1050 116 116 LEU HB3 H 1.935 0.05 2 1051 116 116 LEU HD1 H 1.054 0.004 2 1052 116 116 LEU HG H 1.947 0.05 1 1053 116 116 LEU C C 178.449 0.4 1 1054 116 116 LEU CA C 57.964 0.038 1 1055 116 116 LEU CB C 42.398 0.010 1 1056 116 116 LEU CD1 C 23.337 0.039 2 1057 116 116 LEU CG C 26.694 0.4 1 1058 117 117 LEU H H 8.504 0.005 1 1059 117 117 LEU HA H 3.965 0.014 1 1060 117 117 LEU HB2 H 1.247 0.014 2 1061 117 117 LEU HB3 H 2.222 0.015 2 1062 117 117 LEU HD1 H 0.355 0.003 2 1063 117 117 LEU HD2 H 0.612 0.007 2 1064 117 117 LEU C C 178.551 0.018 1 1065 117 117 LEU CA C 58.626 0.062 1 1066 117 117 LEU CB C 41.704 0.050 1 1067 117 117 LEU CD1 C 22.196 0.022 2 1068 117 117 LEU CD2 C 21.775 0.4 2 1069 117 117 LEU CG C 26.646 0.4 1 1070 117 117 LEU N N 118.937 0.078 1 1071 118 118 ARG H H 8.210 0.005 1 1072 118 118 ARG HA H 4.242 0.007 1 1073 118 118 ARG HB2 H 1.898 0.05 2 1074 118 118 ARG HB3 H 2.260 0.05 2 1075 118 118 ARG HE H 7.000 0.002 1 1076 118 118 ARG C C 180.137 0.007 1 1077 118 118 ARG CA C 60.551 0.027 1 1078 118 118 ARG CB C 31.133 0.684 1 1079 118 118 ARG CD C 44.010 0.102 1 1080 118 118 ARG CG C 28.234 0.076 1 1081 118 118 ARG N N 117.440 0.090 1 1082 118 118 ARG NE N 84.310 0.4 1 1083 119 119 VAL H H 8.028 0.009 1 1084 119 119 VAL HA H 3.959 0.009 1 1085 119 119 VAL HB H 2.329 0.005 1 1086 119 119 VAL HG1 H 1.080 0.002 2 1087 119 119 VAL HG2 H 0.935 0.006 2 1088 119 119 VAL C C 177.848 0.040 1 1089 119 119 VAL CA C 66.464 0.099 1 1090 119 119 VAL CB C 32.127 0.040 1 1091 119 119 VAL CG1 C 23.237 0.022 2 1092 119 119 VAL CG2 C 22.315 0.113 2 1093 119 119 VAL N N 119.957 0.102 1 1094 120 120 LEU H H 8.450 0.006 1 1095 120 120 LEU HA H 3.973 0.006 1 1096 120 120 LEU HB2 H 1.521 0.014 2 1097 120 120 LEU HB3 H 1.891 0.012 2 1098 120 120 LEU HD1 H 0.819 0.003 2 1099 120 120 LEU C C 176.665 0.008 1 1100 120 120 LEU CA C 56.699 0.032 1 1101 120 120 LEU CB C 41.790 0.029 1 1102 120 120 LEU CD1 C 23.500 0.040 2 1103 120 120 LEU CG C 27.367 0.4 1 1104 120 120 LEU N N 120.613 0.093 1 1105 121 121 ASP H H 7.973 0.005 1 1106 121 121 ASP HA H 4.189 0.015 1 1107 121 121 ASP HB2 H 2.759 0.014 2 1108 121 121 ASP HB3 H 2.942 0.007 2 1109 121 121 ASP C C 177.560 0.021 1 1110 121 121 ASP CA C 56.941 0.049 1 1111 121 121 ASP CB C 42.662 0.008 1 1112 121 121 ASP N N 114.945 0.053 1 1113 122 122 LYS H H 6.704 0.005 1 1114 122 122 LYS HA H 4.063 0.002 1 1115 122 122 LYS HB2 H 1.390 0.006 2 1116 122 122 LYS HB3 H 1.663 0.004 2 1117 122 122 LYS HD3 H 1.615 0.05 2 1118 122 122 LYS HE3 H 2.971 0.05 2 1119 122 122 LYS HG3 H 1.145 0.05 2 1120 122 122 LYS C C 176.570 0.040 1 1121 122 122 LYS CA C 56.662 0.036 1 1122 122 122 LYS CB C 34.002 0.025 1 1123 122 122 LYS CD C 28.509 0.4 1 1124 122 122 LYS CE C 42.161 0.4 1 1125 122 122 LYS CG C 25.451 0.4 1 1126 122 122 LYS N N 113.143 0.069 1 1127 123 123 HIS H H 8.150 0.006 1 1128 123 123 HIS HA H 5.142 0.009 1 1129 123 123 HIS HD2 H 7.399 0.001 1 1130 123 123 HIS C C 171.852 0.4 1 1131 123 123 HIS CA C 52.181 0.023 1 1132 123 123 HIS CB C 28.020 0.003 1 1133 123 123 HIS CD2 C 121.579 0.028 1 1134 123 123 HIS N N 116.229 0.054 1 1135 124 124 PRO HA H 4.475 0.006 1 1136 124 124 PRO HB2 H 1.963 0.05 2 1137 124 124 PRO HB3 H 2.192 0.011 2 1138 124 124 PRO HG3 H 1.989 0.05 2 1139 124 124 PRO C C 178.941 0.005 1 1140 124 124 PRO CA C 65.649 0.091 1 1141 124 124 PRO CB C 31.481 0.097 1 1142 124 124 PRO CD C 49.831 0.4 1 1143 124 124 PRO CG C 27.456 0.4 1 1144 125 125 GLU H H 10.115 0.007 1 1145 125 125 GLU HA H 4.241 0.015 1 1146 125 125 GLU HB3 H 2.163 0.007 2 1147 125 125 GLU C C 178.140 0.007 1 1148 125 125 GLU CA C 58.337 0.018 1 1149 125 125 GLU CB C 27.164 0.044 1 1150 125 125 GLU CG C 35.155 0.4 1 1151 125 125 GLU N N 121.240 0.038 1 1152 126 126 LEU H H 7.975 0.007 1 1153 126 126 LEU HA H 4.141 0.004 1 1154 126 126 LEU HB2 H 1.356 0.004 2 1155 126 126 LEU HB3 H 1.826 0.003 2 1156 126 126 LEU HD1 H 0.442 0.05 2 1157 126 126 LEU C C 178.119 0.002 1 1158 126 126 LEU CA C 56.048 0.042 1 1159 126 126 LEU CB C 41.055 0.021 1 1160 126 126 LEU CD1 C 22.005 0.4 2 1161 126 126 LEU CG C 26.652 0.4 1 1162 126 126 LEU N N 120.767 0.128 1 1163 127 127 LEU H H 7.697 0.005 1 1164 127 127 LEU HA H 3.868 0.010 1 1165 127 127 LEU HB2 H 1.618 0.006 2 1166 127 127 LEU HB3 H 1.908 0.010 2 1167 127 127 LEU HD1 H 1.024 0.05 2 1168 127 127 LEU HD2 H 0.891 0.005 2 1169 127 127 LEU C C 177.746 0.054 1 1170 127 127 LEU CA C 57.935 0.021 1 1171 127 127 LEU CB C 41.711 0.033 1 1172 127 127 LEU CD1 C 23.215 0.4 2 1173 127 127 LEU CD2 C 27.015 0.022 2 1174 127 127 LEU N N 120.827 0.071 1 1175 128 128 ASN H H 7.581 0.005 1 1176 128 128 ASN HA H 4.383 0.009 1 1177 128 128 ASN HB3 H 2.847 0.007 2 1178 128 128 ASN HD21 H 7.580 0.05 2 1179 128 128 ASN HD22 H 7.019 0.05 2 1180 128 128 ASN C C 176.635 0.014 1 1181 128 128 ASN CA C 55.487 0.142 1 1182 128 128 ASN CB C 38.442 0.094 1 1183 128 128 ASN N N 112.180 0.057 1 1184 128 128 ASN ND2 N 113.156 0.007 1 1185 129 129 GLU H H 7.711 0.006 1 1186 129 129 GLU HA H 4.286 0.008 1 1187 129 129 GLU HB3 H 2.190 0.004 2 1188 129 129 GLU HG3 H 2.321 0.05 2 1189 129 129 GLU C C 177.791 0.004 1 1190 129 129 GLU CA C 57.784 0.080 1 1191 129 129 GLU CB C 30.362 0.036 1 1192 129 129 GLU CG C 36.628 0.4 1 1193 129 129 GLU N N 115.847 0.137 1 1194 130 130 ILE H H 7.231 0.004 1 1195 130 130 ILE HA H 4.570 0.004 1 1196 130 130 ILE HB H 2.048 0.005 1 1197 130 130 ILE HD1 H 0.662 0.004 2 1198 130 130 ILE HG12 H 1.295 0.05 2 1199 130 130 ILE HG2 H 0.827 0.002 2 1200 130 130 ILE C C 174.027 0.030 1 1201 130 130 ILE CA C 60.806 0.027 1 1202 130 130 ILE CB C 39.618 0.049 1 1203 130 130 ILE CD1 C 15.659 0.4 1 1204 130 130 ILE CG1 C 26.290 0.4 1 1205 130 130 ILE CG2 C 18.812 0.4 1 1206 130 130 ILE N N 109.105 0.105 1 1207 131 131 ARG H H 7.132 0.004 1 1208 131 131 ARG HA H 3.939 0.001 1 1209 131 131 ARG HE H 7.127 0.05 1 1210 131 131 ARG C C 180.448 0.4 1 1211 131 131 ARG CA C 58.463 0.017 1 1212 131 131 ARG CB C 31.255 0.4 1 1213 131 131 ARG N N 126.254 0.026 1 1214 131 131 ARG NE N 83.937 0.4 1 stop_ save_