data_18194 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments for the 72-residue N-terminal domain of Myxococcus xanthus CarD ; _BMRB_accession_number 18194 _BMRB_flat_file_name bmr18194.str _Entry_type original _Submission_date 2012-01-12 _Accession_date 2012-01-12 _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 Jimenez Angeles . . 2 Padmanabhan S. . . 3 Santoro Jorge . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 404 "13C chemical shifts" 296 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-11-11 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18121 ; CdnL N-terminal domain from Myxococcus xanthus residues 1-68 ; 18151 'CdnL from Myxococcus xanthus' 18193 ; TtCdnL N-terminal domain from Thermus thermophilus residues 1-67 ; stop_ _Original_release_date 2013-11-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of the 72-residue N-terminal domain of Myxococcus xanthus CarD' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mirassou Yasmina . . 2 Gallego-Garcia Aranzazu . . 3 Garcia-Heras Francisco . . 4 Garcia-Moreno Diana . . 5 Murillo Francisco J. . 6 Elias-Arnanz Monserrat . . 7 Jimenez Angeles . . 8 Padmanabhan S. . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword CarD CarD_TRCF CarG CdnL 'Myxococcus xanthus' PF02559 'RNA polymerase interacting domain' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CarD1-72 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CarD1-72 $CarD1-72 stop_ _System_molecular_weight 7437.5 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Interacts with the beta subunit of RNA polymerase.' stop_ _Database_query_date . _Details 'The 72-residue N-terminal domain of Myxococcus xanthus CarD' save_ ######################## # Monomeric polymers # ######################## save_CarD1-72 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CarD1-72 _Molecular_mass 7879.1 _Mol_thiol_state 'not present' loop_ _Biological_function 'Interacts with the RNA polymerase beta subunit but not CarG.' 'The RNA polymerase interacting domain of Myxococcus xanthus global transcriptional regulator CarD involved in light-induced carotenogenesis, fruiting-body development and other processes.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; AGHMPEGSASLQLAVGDRVV YPNQGVCRVSAIDVKEVAGQ KLTFVTMRREEDGAVVMVPE GKVLAIGVRKVASAE ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLY 3 HIS 4 MET 5 PRO 6 GLU 7 GLY 8 SER 9 ALA 10 SER 11 LEU 12 GLN 13 LEU 14 ALA 15 VAL 16 GLY 17 ASP 18 ARG 19 VAL 20 VAL 21 TYR 22 PRO 23 ASN 24 GLN 25 GLY 26 VAL 27 CYS 28 ARG 29 VAL 30 SER 31 ALA 32 ILE 33 ASP 34 VAL 35 LYS 36 GLU 37 VAL 38 ALA 39 GLY 40 GLN 41 LYS 42 LEU 43 THR 44 PHE 45 VAL 46 THR 47 MET 48 ARG 49 ARG 50 GLU 51 GLU 52 ASP 53 GLY 54 ALA 55 VAL 56 VAL 57 MET 58 VAL 59 PRO 60 GLU 61 GLY 62 LYS 63 VAL 64 LEU 65 ALA 66 ILE 67 GLY 68 VAL 69 ARG 70 LYS 71 VAL 72 ALA 73 SER 74 ALA 75 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 2LT1 "Solution Nmr Structure Of The 72-residue N-terminal Domain Of Myxococcus Xanthus Card" 100.00 75 100.00 100.00 2.10e-44 EMBL CAA91224 "carD [Myxococcus xanthus]" 96.00 316 100.00 100.00 4.90e-40 GB ABF89657 "transcriptional regulator CarD [Myxococcus xanthus DK 1622]" 96.00 316 100.00 100.00 4.90e-40 GB AEI68999 "transcriptional regulator CarD [Myxococcus fulvus HW-1]" 96.00 294 100.00 100.00 6.88e-40 GB AKQ64384 "transcriptional regulator, CarD family [Myxococcus sp. (contaminant ex DSM 436)]" 96.00 314 100.00 100.00 6.07e-40 REF WP_002634407 "transcriptional regulator [Myxococcus sp. (contaminant ex DSM 436)]" 96.00 314 100.00 100.00 6.07e-40 REF WP_011555576 "transcriptional regulator [Myxococcus xanthus]" 96.00 316 100.00 100.00 4.90e-40 REF WP_013942069 "transcriptional regulator [Myxococcus fulvus]" 96.00 294 100.00 100.00 6.88e-40 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $CarD1-72 'Myxococcus xanthus' 34 Bacteria . Myxococcus xanthus carD 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 $CarD1-72 'recombinant technology' . Escherichia coli . pTYB12 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CarD1-72 1 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' beta-mercaptoethanol 2 mM 'natural abundance' DSS 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CarD1-72 1 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' beta-mercaptoethanol 2 mM 'natural abundance' DSS 0.5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CarD1-72 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' beta-mercaptoethanol 2 mM 'natural abundance' DSS 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CarD1-72 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' beta-mercaptoethanol 2 mM 'natural abundance' DSS 0.5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_3 save_ save_3D_HBHANH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_4 save_ save_3D_HCCH-TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_4 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' 0.15 . M pH 7.0 0.1 pH pressure 1 . atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details '1H, 13C and 15N chemical shifts at 25 C' loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HBHANH' '2D 1H-13C HSQC aliphatic' '3D HCCH-TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CarD1-72 _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 ALA HA H 4.104 0.01 1 2 1 1 ALA HB H 1.522 0.01 1 3 1 1 ALA CA C 51.831 0.1 1 4 1 1 ALA CB C 19.348 0.1 1 5 3 3 HIS HA H 4.642 0.01 1 6 3 3 HIS HB2 H 3.078 0.01 2 7 3 3 HIS HB3 H 3.105 0.01 2 8 3 3 HIS C C 175.186 0.1 1 9 3 3 HIS CA C 56.191 0.1 1 10 3 3 HIS CB C 30.716 0.1 1 11 4 4 MET H H 8.306 0.01 1 12 4 4 MET HA H 4.801 0.01 1 13 4 4 MET HB2 H 1.920 0.01 2 14 4 4 MET HB3 H 2.035 0.01 2 15 4 4 MET HG2 H 2.477 0.01 2 16 4 4 MET HG3 H 2.570 0.01 2 17 4 4 MET CA C 53.055 0.1 1 18 4 4 MET CB C 32.335 0.1 1 19 4 4 MET CG C 33.471 0.1 1 20 4 4 MET N N 123.356 0.1 1 21 5 5 PRO HA H 4.403 0.01 1 22 5 5 PRO HB2 H 1.916 0.01 2 23 5 5 PRO HB3 H 2.310 0.01 2 24 5 5 PRO HG2 H 2.003 0.01 2 25 5 5 PRO HG3 H 2.026 0.01 2 26 5 5 PRO HD2 H 3.664 0.01 2 27 5 5 PRO HD3 H 3.777 0.01 2 28 5 5 PRO C C 177.015 0.1 1 29 5 5 PRO CA C 63.292 0.1 1 30 5 5 PRO CB C 32.121 0.1 1 31 5 5 PRO CG C 27.405 0.1 1 32 5 5 PRO CD C 50.781 0.1 1 33 6 6 GLU H H 8.651 0.01 1 34 6 6 GLU HA H 4.257 0.01 1 35 6 6 GLU HB2 H 1.979 0.01 2 36 6 6 GLU HB3 H 2.069 0.01 2 37 6 6 GLU HG2 H 2.301 0.01 2 38 6 6 GLU HG3 H 2.301 0.01 2 39 6 6 GLU C C 177.219 0.1 1 40 6 6 GLU CA C 56.897 0.1 1 41 6 6 GLU CB C 30.184 0.1 1 42 6 6 GLU CG C 36.284 0.1 1 43 6 6 GLU N N 121.815 0.1 1 44 7 7 GLY H H 8.495 0.01 1 45 7 7 GLY HA2 H 4.015 0.01 2 46 7 7 GLY HA3 H 4.015 0.01 2 47 7 7 GLY C C 174.391 0.1 1 48 7 7 GLY CA C 45.378 0.1 1 49 7 7 GLY N N 110.336 0.1 1 50 8 8 SER H H 8.196 0.01 1 51 8 8 SER HA H 4.468 0.01 1 52 8 8 SER HB2 H 3.884 0.01 2 53 8 8 SER HB3 H 3.884 0.01 2 54 8 8 SER C C 174.465 0.1 1 55 8 8 SER CA C 58.509 0.1 1 56 8 8 SER CB C 64.013 0.1 1 57 8 8 SER N N 115.582 0.1 1 58 9 9 ALA H H 8.379 0.01 1 59 9 9 ALA HA H 4.387 0.01 1 60 9 9 ALA HB H 1.418 0.01 1 61 9 9 ALA C C 177.602 0.1 1 62 9 9 ALA CA C 52.708 0.1 1 63 9 9 ALA CB C 19.336 0.1 1 64 9 9 ALA N N 125.946 0.1 1 65 10 10 SER H H 8.177 0.01 1 66 10 10 SER HA H 4.432 0.01 1 67 10 10 SER HB2 H 3.854 0.01 2 68 10 10 SER HB3 H 3.854 0.01 2 69 10 10 SER C C 174.194 0.1 1 70 10 10 SER CA C 58.275 0.1 1 71 10 10 SER CB C 64.002 0.1 1 72 10 10 SER N N 114.455 0.1 1 73 11 11 LEU H H 8.224 0.01 1 74 11 11 LEU HA H 4.309 0.01 1 75 11 11 LEU HB2 H 1.577 0.01 2 76 11 11 LEU HB3 H 1.624 0.01 2 77 11 11 LEU HG H 1.536 0.01 1 78 11 11 LEU HD1 H 0.837 0.01 2 79 11 11 LEU HD2 H 0.891 0.01 2 80 11 11 LEU C C 176.201 0.1 1 81 11 11 LEU CA C 55.242 0.1 1 82 11 11 LEU CB C 42.622 0.1 1 83 11 11 LEU CG C 27.104 0.1 1 84 11 11 LEU CD1 C 24.603 0.1 2 85 11 11 LEU CD2 C 24.604 0.1 2 86 11 11 LEU N N 123.992 0.1 1 87 12 12 GLN H H 8.377 0.01 1 88 12 12 GLN HA H 4.339 0.01 1 89 12 12 GLN HB2 H 1.948 0.01 2 90 12 12 GLN HB3 H 2.075 0.01 2 91 12 12 GLN HG2 H 2.297 0.01 2 92 12 12 GLN HG3 H 2.297 0.01 2 93 12 12 GLN HE21 H 6.841 0.01 2 94 12 12 GLN HE22 H 7.553 0.01 2 95 12 12 GLN C C 175.222 0.1 1 96 12 12 GLN CA C 55.390 0.1 1 97 12 12 GLN CB C 29.276 0.1 1 98 12 12 GLN CG C 33.801 0.1 1 99 12 12 GLN CD C 180.796 0.1 1 100 12 12 GLN N N 122.433 0.1 1 101 12 12 GLN NE2 N 112.753 0.1 1 102 13 13 LEU H H 8.266 0.01 1 103 13 13 LEU HA H 4.517 0.01 1 104 13 13 LEU HB2 H 1.300 0.01 2 105 13 13 LEU HB3 H 1.644 0.01 2 106 13 13 LEU HG H 1.639 0.01 1 107 13 13 LEU HD1 H 0.805 0.01 2 108 13 13 LEU HD2 H 0.851 0.01 2 109 13 13 LEU C C 174.759 0.1 1 110 13 13 LEU CA C 54.272 0.1 1 111 13 13 LEU CB C 44.677 0.1 1 112 13 13 LEU CG C 26.891 0.1 1 113 13 13 LEU CD1 C 23.922 0.1 2 114 13 13 LEU CD2 C 26.011 0.1 2 115 13 13 LEU N N 122.962 0.1 1 116 14 14 ALA H H 8.801 0.01 1 117 14 14 ALA HA H 4.562 0.01 1 118 14 14 ALA HB H 1.307 0.01 1 119 14 14 ALA C C 176.764 0.1 1 120 14 14 ALA CA C 49.933 0.1 1 121 14 14 ALA CB C 22.235 0.1 1 122 14 14 ALA N N 124.629 0.1 1 123 15 15 VAL H H 8.457 0.01 1 124 15 15 VAL HA H 3.236 0.01 1 125 15 15 VAL HB H 1.891 0.01 1 126 15 15 VAL HG1 H 0.904 0.01 2 127 15 15 VAL HG2 H 0.943 0.01 2 128 15 15 VAL C C 177.402 0.1 1 129 15 15 VAL CA C 65.744 0.1 1 130 15 15 VAL CB C 31.033 0.1 1 131 15 15 VAL CG1 C 21.526 0.1 2 132 15 15 VAL CG2 C 22.599 0.1 2 133 15 15 VAL N N 120.179 0.1 1 134 16 16 GLY H H 9.043 0.01 1 135 16 16 GLY HA2 H 3.572 0.01 2 136 16 16 GLY HA3 H 4.591 0.01 2 137 16 16 GLY C C 174.693 0.1 1 138 16 16 GLY CA C 44.484 0.1 1 139 16 16 GLY N N 116.873 0.1 1 140 17 17 ASP H H 8.186 0.01 1 141 17 17 ASP HA H 4.567 0.01 1 142 17 17 ASP HB2 H 2.418 0.01 2 143 17 17 ASP HB3 H 2.844 0.01 2 144 17 17 ASP C C 175.280 0.1 1 145 17 17 ASP CA C 55.819 0.1 1 146 17 17 ASP CB C 41.373 0.1 1 147 17 17 ASP N N 122.053 0.1 1 148 18 18 ARG H H 8.716 0.01 1 149 18 18 ARG HA H 5.228 0.01 1 150 18 18 ARG HB2 H 1.701 0.01 2 151 18 18 ARG HB3 H 1.701 0.01 2 152 18 18 ARG HG2 H 1.382 0.01 2 153 18 18 ARG HG3 H 1.382 0.01 2 154 18 18 ARG HD2 H 3.183 0.01 2 155 18 18 ARG HD3 H 3.183 0.01 2 156 18 18 ARG C C 176.030 0.1 1 157 18 18 ARG CA C 55.290 0.1 1 158 18 18 ARG CB C 32.260 0.1 1 159 18 18 ARG CG C 28.368 0.1 1 160 18 18 ARG CD C 43.712 0.1 1 161 18 18 ARG N N 121.426 0.1 1 162 19 19 VAL H H 9.146 0.01 1 163 19 19 VAL HA H 5.151 0.01 1 164 19 19 VAL HB H 1.937 0.01 1 165 19 19 VAL HG1 H 0.665 0.01 2 166 19 19 VAL HG2 H 0.693 0.01 2 167 19 19 VAL C C 174.098 0.1 1 168 19 19 VAL CA C 58.198 0.1 1 169 19 19 VAL CB C 35.730 0.1 1 170 19 19 VAL CG1 C 19.324 0.1 2 171 19 19 VAL CG2 C 21.774 0.1 2 172 19 19 VAL N N 117.028 0.1 1 173 20 20 VAL H H 9.028 0.01 1 174 20 20 VAL HA H 4.287 0.01 1 175 20 20 VAL HB H 1.935 0.01 1 176 20 20 VAL HG1 H 0.802 0.01 2 177 20 20 VAL HG2 H 0.905 0.01 2 178 20 20 VAL C C 174.804 0.1 1 179 20 20 VAL CA C 62.158 0.1 1 180 20 20 VAL CB C 32.526 0.1 1 181 20 20 VAL CG1 C 20.618 0.1 2 182 20 20 VAL CG2 C 21.292 0.1 2 183 20 20 VAL N N 121.628 0.1 1 184 21 21 TYR H H 8.487 0.01 1 185 21 21 TYR HA H 4.973 0.01 1 186 21 21 TYR HB2 H 2.607 0.01 2 187 21 21 TYR HB3 H 3.232 0.01 2 188 21 21 TYR HD1 H 6.902 0.01 3 189 21 21 TYR HD2 H 6.902 0.01 3 190 21 21 TYR HE1 H 6.672 0.01 3 191 21 21 TYR HE2 H 6.672 0.01 3 192 21 21 TYR CA C 54.059 0.1 1 193 21 21 TYR CB C 41.433 0.1 1 194 21 21 TYR N N 131.627 0.1 1 195 22 22 PRO HA H 4.172 0.01 1 196 22 22 PRO HB2 H 1.779 0.01 2 197 22 22 PRO HB3 H 2.227 0.01 2 198 22 22 PRO HG2 H 1.804 0.01 2 199 22 22 PRO HG3 H 1.956 0.01 2 200 22 22 PRO HD2 H 2.605 0.01 2 201 22 22 PRO HD3 H 3.577 0.01 2 202 22 22 PRO CA C 64.926 0.1 1 203 22 22 PRO CB C 31.650 0.1 1 204 22 22 PRO CG C 27.514 0.1 1 205 22 22 PRO CD C 51.120 0.1 1 206 23 23 ASN HA H 4.334 0.01 1 207 23 23 ASN HB2 H 3.032 0.01 2 208 23 23 ASN HB3 H 3.180 0.01 2 209 23 23 ASN HD21 H 6.995 0.01 2 210 23 23 ASN HD22 H 7.523 0.01 2 211 23 23 ASN C C 174.799 0.1 1 212 23 23 ASN CA C 55.912 0.1 1 213 23 23 ASN CB C 38.226 0.1 1 214 23 23 ASN CG C 178.197 0.1 1 215 23 23 ASN ND2 N 113.500 0.1 1 216 24 24 GLN H H 8.403 0.01 1 217 24 24 GLN HA H 4.648 0.01 1 218 24 24 GLN HB2 H 1.594 0.01 2 219 24 24 GLN HB3 H 2.046 0.01 2 220 24 24 GLN HG2 H 1.937 0.01 2 221 24 24 GLN HG3 H 2.227 0.01 2 222 24 24 GLN HE21 H 6.483 0.01 2 223 24 24 GLN HE22 H 7.121 0.01 2 224 24 24 GLN C C 175.879 0.1 1 225 24 24 GLN CA C 55.564 0.1 1 226 24 24 GLN CB C 30.253 0.1 1 227 24 24 GLN CG C 32.296 0.1 1 228 24 24 GLN CD C 178.293 0.1 1 229 24 24 GLN N N 116.432 0.1 1 230 24 24 GLN NE2 N 109.215 0.1 1 231 25 25 GLY H H 8.186 0.01 1 232 25 25 GLY HA2 H 3.835 0.01 2 233 25 25 GLY HA3 H 4.323 0.01 2 234 25 25 GLY C C 173.476 0.1 1 235 25 25 GLY CA C 44.584 0.1 1 236 25 25 GLY N N 107.822 0.1 1 237 26 26 VAL H H 8.628 0.01 1 238 26 26 VAL HA H 4.619 0.01 1 239 26 26 VAL HB H 1.997 0.01 1 240 26 26 VAL HG1 H 0.891 0.01 2 241 26 26 VAL HG2 H 1.010 0.01 2 242 26 26 VAL C C 177.468 0.1 1 243 26 26 VAL CA C 63.376 0.1 1 244 26 26 VAL CB C 31.504 0.1 1 245 26 26 VAL CG1 C 22.027 0.1 2 246 26 26 VAL CG2 C 22.165 0.1 2 247 26 26 VAL N N 121.492 0.1 1 248 27 27 CYS H H 9.674 0.01 1 249 27 27 CYS HA H 5.373 0.01 1 250 27 27 CYS HB2 H 2.305 0.01 2 251 27 27 CYS HB3 H 2.781 0.01 2 252 27 27 CYS C C 172.549 0.1 1 253 27 27 CYS CA C 56.970 0.1 1 254 27 27 CYS CB C 33.403 0.1 1 255 27 27 CYS N N 125.613 0.1 1 256 28 28 ARG H H 8.917 0.01 1 257 28 28 ARG HA H 5.357 0.01 1 258 28 28 ARG HB2 H 1.738 0.01 2 259 28 28 ARG HB3 H 1.785 0.01 2 260 28 28 ARG HG2 H 1.511 0.01 2 261 28 28 ARG HG3 H 1.511 0.01 2 262 28 28 ARG HD2 H 3.153 0.01 2 263 28 28 ARG HD3 H 3.182 0.01 2 264 28 28 ARG C C 176.992 0.1 1 265 28 28 ARG CA C 53.643 0.1 1 266 28 28 ARG CB C 32.864 0.1 1 267 28 28 ARG CG C 27.475 0.1 1 268 28 28 ARG CD C 43.278 0.1 1 269 28 28 ARG N N 120.761 0.1 1 270 29 29 VAL H H 9.205 0.01 1 271 29 29 VAL HA H 3.959 0.01 1 272 29 29 VAL HB H 2.410 0.01 1 273 29 29 VAL HG1 H 0.792 0.01 2 274 29 29 VAL HG2 H 0.925 0.01 2 275 29 29 VAL C C 176.098 0.1 1 276 29 29 VAL CA C 64.300 0.1 1 277 29 29 VAL CB C 31.193 0.1 1 278 29 29 VAL CG1 C 22.016 0.1 2 279 29 29 VAL CG2 C 22.023 0.1 2 280 29 29 VAL N N 126.114 0.1 1 281 30 30 SER H H 9.690 0.01 1 282 30 30 SER HA H 4.656 0.01 1 283 30 30 SER HB2 H 3.615 0.01 2 284 30 30 SER HB3 H 3.812 0.01 2 285 30 30 SER C C 174.250 0.1 1 286 30 30 SER CA C 59.249 0.1 1 287 30 30 SER CB C 64.954 0.1 1 288 30 30 SER N N 127.526 0.1 1 289 31 31 ALA H H 7.983 0.01 1 290 31 31 ALA HA H 4.457 0.01 1 291 31 31 ALA HB H 1.413 0.01 1 292 31 31 ALA C C 174.445 0.1 1 293 31 31 ALA CA C 53.115 0.1 1 294 31 31 ALA CB C 21.852 0.1 1 295 31 31 ALA N N 123.130 0.1 1 296 32 32 ILE H H 8.376 0.01 1 297 32 32 ILE HA H 4.681 0.01 1 298 32 32 ILE HB H 1.672 0.01 1 299 32 32 ILE HG12 H 0.963 0.01 2 300 32 32 ILE HG13 H 1.405 0.01 2 301 32 32 ILE HG2 H 0.761 0.01 1 302 32 32 ILE HD1 H 0.755 0.01 1 303 32 32 ILE C C 174.714 0.1 1 304 32 32 ILE CA C 61.613 0.1 1 305 32 32 ILE CB C 40.352 0.1 1 306 32 32 ILE CG1 C 28.133 0.1 1 307 32 32 ILE CG2 C 17.528 0.1 1 308 32 32 ILE CD1 C 13.736 0.1 1 309 32 32 ILE N N 121.431 0.1 1 310 33 33 ASP H H 8.738 0.01 1 311 33 33 ASP HA H 5.138 0.01 1 312 33 33 ASP HB2 H 2.472 0.01 2 313 33 33 ASP HB3 H 2.621 0.01 2 314 33 33 ASP C C 174.048 0.1 1 315 33 33 ASP CA C 53.207 0.1 1 316 33 33 ASP CB C 45.180 0.1 1 317 33 33 ASP N N 125.348 0.1 1 318 34 34 VAL H H 8.632 0.01 1 319 34 34 VAL HA H 4.875 0.01 1 320 34 34 VAL HB H 1.939 0.01 1 321 34 34 VAL HG1 H 0.826 0.01 2 322 34 34 VAL HG2 H 0.963 0.01 2 323 34 34 VAL C C 176.228 0.1 1 324 34 34 VAL CA C 61.822 0.1 1 325 34 34 VAL CB C 32.787 0.1 1 326 34 34 VAL CG1 C 21.269 0.1 2 327 34 34 VAL CG2 C 20.945 0.1 2 328 34 34 VAL N N 121.794 0.1 1 329 35 35 LYS H H 9.277 0.01 1 330 35 35 LYS HA H 4.692 0.01 1 331 35 35 LYS HB2 H 1.650 0.01 2 332 35 35 LYS HB3 H 1.752 0.01 2 333 35 35 LYS HG2 H 1.253 0.01 2 334 35 35 LYS HG3 H 1.302 0.01 2 335 35 35 LYS HD2 H 1.256 0.01 2 336 35 35 LYS HD3 H 1.391 0.01 2 337 35 35 LYS HE2 H 2.618 0.01 2 338 35 35 LYS HE3 H 2.675 0.01 2 339 35 35 LYS C C 174.355 0.1 1 340 35 35 LYS CA C 54.373 0.1 1 341 35 35 LYS CB C 36.081 0.1 1 342 35 35 LYS CG C 24.712 0.1 1 343 35 35 LYS CD C 28.614 0.1 1 344 35 35 LYS CE C 41.816 0.1 1 345 35 35 LYS N N 127.450 0.1 1 346 36 36 GLU H H 8.546 0.01 1 347 36 36 GLU HA H 5.031 0.01 1 348 36 36 GLU HB2 H 1.809 0.01 2 349 36 36 GLU HB3 H 1.940 0.01 2 350 36 36 GLU HG2 H 1.928 0.01 2 351 36 36 GLU HG3 H 2.007 0.01 2 352 36 36 GLU C C 176.176 0.1 1 353 36 36 GLU CA C 55.411 0.1 1 354 36 36 GLU CB C 30.614 0.1 1 355 36 36 GLU CG C 36.783 0.1 1 356 36 36 GLU N N 122.715 0.1 1 357 37 37 VAL H H 8.965 0.01 1 358 37 37 VAL HA H 4.214 0.01 1 359 37 37 VAL HB H 2.033 0.01 1 360 37 37 VAL HG1 H 0.955 0.01 2 361 37 37 VAL HG2 H 0.955 0.01 2 362 37 37 VAL CA C 61.765 0.1 1 363 37 37 VAL CB C 34.402 0.1 1 364 37 37 VAL CG2 C 20.493 0.1 2 365 37 37 VAL N N 127.225 0.1 1 366 38 38 ALA H H 9.408 0.01 1 367 38 38 ALA HA H 4.047 0.01 1 368 38 38 ALA HB H 1.433 0.01 1 369 38 38 ALA C C 177.380 0.1 1 370 38 38 ALA CA C 52.974 0.1 1 371 38 38 ALA CB C 17.152 0.1 1 372 38 38 ALA N N 120.527 0.1 1 373 39 39 GLY H H 8.638 0.01 1 374 39 39 GLY HA2 H 3.670 0.01 2 375 39 39 GLY HA3 H 4.159 0.01 2 376 39 39 GLY C C 173.945 0.1 1 377 39 39 GLY CA C 45.386 0.1 1 378 39 39 GLY N N 103.890 0.1 1 379 40 40 GLN H H 7.942 0.01 1 380 40 40 GLN HA H 4.651 0.01 1 381 40 40 GLN HB2 H 2.025 0.01 2 382 40 40 GLN HB3 H 2.104 0.01 2 383 40 40 GLN HG2 H 2.302 0.01 2 384 40 40 GLN HG3 H 2.354 0.01 2 385 40 40 GLN HE21 H 6.886 0.01 2 386 40 40 GLN HE22 H 7.588 0.01 2 387 40 40 GLN C C 174.471 0.1 1 388 40 40 GLN CA C 53.822 0.1 1 389 40 40 GLN CB C 31.315 0.1 1 390 40 40 GLN CG C 33.576 0.1 1 391 40 40 GLN CD C 180.562 0.1 1 392 40 40 GLN N N 119.767 0.1 1 393 40 40 GLN NE2 N 112.284 0.1 1 394 41 41 LYS H H 8.630 0.01 1 395 41 41 LYS HA H 4.673 0.01 1 396 41 41 LYS HB2 H 1.582 0.01 2 397 41 41 LYS HB3 H 1.750 0.01 2 398 41 41 LYS HG2 H 1.221 0.01 2 399 41 41 LYS HG3 H 1.443 0.01 2 400 41 41 LYS HD2 H 1.599 0.01 2 401 41 41 LYS HD3 H 1.599 0.01 2 402 41 41 LYS HE2 H 2.930 0.01 2 403 41 41 LYS HE3 H 2.930 0.01 2 404 41 41 LYS C C 175.673 0.1 1 405 41 41 LYS CA C 56.211 0.1 1 406 41 41 LYS CB C 32.462 0.1 1 407 41 41 LYS CG C 25.469 0.1 1 408 41 41 LYS CD C 29.075 0.1 1 409 41 41 LYS CE C 41.899 0.1 1 410 41 41 LYS N N 123.409 0.1 1 411 42 42 LEU H H 8.943 0.01 1 412 42 42 LEU HA H 4.686 0.01 1 413 42 42 LEU HB2 H 1.373 0.01 2 414 42 42 LEU HB3 H 1.701 0.01 2 415 42 42 LEU HG H 1.552 0.01 1 416 42 42 LEU HD1 H 0.869 0.01 2 417 42 42 LEU HD2 H 0.910 0.01 2 418 42 42 LEU C C 175.231 0.1 1 419 42 42 LEU CA C 54.006 0.1 1 420 42 42 LEU CB C 45.762 0.1 1 421 42 42 LEU CG C 27.153 0.1 1 422 42 42 LEU CD1 C 23.890 0.1 2 423 42 42 LEU CD2 C 25.436 0.1 2 424 42 42 LEU N N 127.425 0.1 1 425 43 43 THR H H 8.442 0.01 1 426 43 43 THR HA H 4.929 0.01 1 427 43 43 THR HB H 3.896 0.01 1 428 43 43 THR HG2 H 1.019 0.01 1 429 43 43 THR C C 174.338 0.1 1 430 43 43 THR CA C 62.746 0.1 1 431 43 43 THR CB C 68.921 0.1 1 432 43 43 THR CG2 C 22.435 0.1 1 433 43 43 THR N N 118.155 0.1 1 434 44 44 PHE H H 9.705 0.01 1 435 44 44 PHE HA H 4.799 0.01 1 436 44 44 PHE HB2 H 2.729 0.01 2 437 44 44 PHE HB3 H 2.863 0.01 2 438 44 44 PHE HD1 H 6.979 0.01 3 439 44 44 PHE HD2 H 6.979 0.01 3 440 44 44 PHE HE1 H 7.273 0.01 3 441 44 44 PHE HE2 H 7.273 0.01 3 442 44 44 PHE HZ H 7.301 0.01 1 443 44 44 PHE C C 174.757 0.1 1 444 44 44 PHE CA C 57.549 0.1 1 445 44 44 PHE CB C 42.832 0.1 1 446 44 44 PHE N N 127.256 0.1 1 447 45 45 VAL H H 9.393 0.01 1 448 45 45 VAL HA H 4.564 0.01 1 449 45 45 VAL HB H 2.086 0.01 1 450 45 45 VAL HG1 H 0.881 0.01 2 451 45 45 VAL HG2 H 0.939 0.01 2 452 45 45 VAL C C 174.882 0.1 1 453 45 45 VAL CA C 61.542 0.1 1 454 45 45 VAL CB C 33.239 0.1 1 455 45 45 VAL CG1 C 20.862 0.1 2 456 45 45 VAL CG2 C 22.163 0.1 2 457 45 45 VAL N N 124.913 0.1 1 458 46 46 THR H H 9.200 0.01 1 459 46 46 THR HA H 4.922 0.01 1 460 46 46 THR HB H 3.986 0.01 1 461 46 46 THR HG2 H 1.098 0.01 1 462 46 46 THR C C 174.029 0.1 1 463 46 46 THR CA C 62.867 0.1 1 464 46 46 THR CB C 68.769 0.1 1 465 46 46 THR CG2 C 21.790 0.1 1 466 46 46 THR N N 124.694 0.1 1 467 47 47 MET H H 9.545 0.01 1 468 47 47 MET HA H 5.291 0.01 1 469 47 47 MET HB2 H 1.624 0.01 2 470 47 47 MET HB3 H 1.885 0.01 2 471 47 47 MET HG2 H 2.261 0.01 2 472 47 47 MET HG3 H 2.261 0.01 2 473 47 47 MET C C 173.412 0.1 1 474 47 47 MET CA C 53.541 0.1 1 475 47 47 MET CB C 37.062 0.1 1 476 47 47 MET CG C 32.543 0.1 1 477 47 47 MET N N 126.319 0.1 1 478 48 48 ARG H H 8.901 0.01 1 479 48 48 ARG HA H 5.200 0.01 1 480 48 48 ARG HB2 H 1.593 0.01 2 481 48 48 ARG HB3 H 1.593 0.01 2 482 48 48 ARG HG2 H 1.394 0.01 2 483 48 48 ARG HG3 H 1.525 0.01 2 484 48 48 ARG HD2 H 3.117 0.01 2 485 48 48 ARG HD3 H 3.163 0.01 2 486 48 48 ARG C C 177.250 0.1 1 487 48 48 ARG CA C 53.608 0.1 1 488 48 48 ARG CB C 32.664 0.1 1 489 48 48 ARG CG C 27.528 0.1 1 490 48 48 ARG CD C 43.186 0.1 1 491 48 48 ARG N N 119.647 0.1 1 492 49 49 ARG H H 9.585 0.01 1 493 49 49 ARG HA H 4.724 0.01 1 494 49 49 ARG HB2 H 2.041 0.01 2 495 49 49 ARG HB3 H 2.267 0.01 2 496 49 49 ARG HG2 H 1.808 0.01 2 497 49 49 ARG HG3 H 1.808 0.01 2 498 49 49 ARG HD2 H 3.355 0.01 2 499 49 49 ARG HD3 H 3.479 0.01 2 500 49 49 ARG HE H 8.109 0.01 1 501 49 49 ARG C C 178.112 0.1 1 502 49 49 ARG CA C 57.627 0.1 1 503 49 49 ARG CB C 31.259 0.1 1 504 49 49 ARG CG C 27.691 0.1 1 505 49 49 ARG CD C 44.149 0.1 1 506 49 49 ARG CZ C 159.90 0.1 1 507 49 49 ARG N N 128.867 0.1 1 508 49 49 ARG NE N 84.73 0.1 1 509 50 50 GLU H H 8.936 0.01 1 510 50 50 GLU HA H 4.072 0.01 1 511 50 50 GLU HB2 H 1.950 0.01 2 512 50 50 GLU HB3 H 2.026 0.01 2 513 50 50 GLU HG2 H 2.174 0.01 2 514 50 50 GLU HG3 H 2.174 0.01 2 515 50 50 GLU C C 179.337 0.1 1 516 50 50 GLU CA C 59.693 0.1 1 517 50 50 GLU CB C 29.586 0.1 1 518 50 50 GLU N N 125.739 0.1 1 519 51 51 GLU H H 8.848 0.01 1 520 51 51 GLU HA H 4.048 0.01 1 521 51 51 GLU HB2 H 1.806 0.01 2 522 51 51 GLU HB3 H 2.126 0.01 2 523 51 51 GLU HG2 H 2.218 0.01 2 524 51 51 GLU HG3 H 2.303 0.01 2 525 51 51 GLU C C 177.189 0.1 1 526 51 51 GLU CA C 59.779 0.1 1 527 51 51 GLU CB C 29.955 0.1 1 528 51 51 GLU CG C 35.980 0.1 1 529 51 51 GLU N N 117.118 0.1 1 530 52 52 ASP H H 7.070 0.01 1 531 52 52 ASP HA H 4.798 0.01 1 532 52 52 ASP HB2 H 2.531 0.01 2 533 52 52 ASP HB3 H 3.059 0.01 2 534 52 52 ASP C C 177.313 0.1 1 535 52 52 ASP CA C 52.585 0.1 1 536 52 52 ASP CB C 42.077 0.1 1 537 52 52 ASP N N 111.283 0.1 1 538 53 53 GLY H H 8.246 0.01 1 539 53 53 GLY HA2 H 3.816 0.01 2 540 53 53 GLY HA3 H 4.125 0.01 2 541 53 53 GLY C C 173.887 0.1 1 542 53 53 GLY CA C 46.072 0.1 1 543 53 53 GLY N N 110.570 0.1 1 544 54 54 ALA H H 7.798 0.01 1 545 54 54 ALA HA H 4.214 0.01 1 546 54 54 ALA HB H 1.384 0.01 1 547 54 54 ALA C C 176.901 0.1 1 548 54 54 ALA CA C 53.049 0.1 1 549 54 54 ALA CB C 19.170 0.1 1 550 54 54 ALA N N 123.319 0.1 1 551 55 55 VAL H H 8.300 0.01 1 552 55 55 VAL HA H 4.690 0.01 1 553 55 55 VAL HB H 1.896 0.01 1 554 55 55 VAL HG1 H 0.853 0.01 2 555 55 55 VAL HG2 H 0.961 0.01 2 556 55 55 VAL C C 176.510 0.1 1 557 55 55 VAL CA C 62.148 0.1 1 558 55 55 VAL CB C 33.131 0.1 1 559 55 55 VAL CG1 C 21.500 0.1 2 560 55 55 VAL N N 120.238 0.1 1 561 56 56 VAL H H 8.977 0.01 1 562 56 56 VAL HA H 4.286 0.01 1 563 56 56 VAL HB H 1.760 0.01 1 564 56 56 VAL HG1 H 0.593 0.01 2 565 56 56 VAL HG2 H 0.672 0.01 2 566 56 56 VAL C C 173.629 0.1 1 567 56 56 VAL CA C 60.929 0.1 1 568 56 56 VAL CB C 34.888 0.1 1 569 56 56 VAL CG1 C 20.850 0.1 2 570 56 56 VAL CG2 C 19.822 0.1 2 571 56 56 VAL N N 127.216 0.1 1 572 57 57 MET H H 8.668 0.01 1 573 57 57 MET HA H 5.542 0.01 1 574 57 57 MET HB2 H 1.845 0.01 2 575 57 57 MET HB3 H 1.980 0.01 2 576 57 57 MET HG2 H 2.406 0.01 2 577 57 57 MET HG3 H 2.474 0.01 2 578 57 57 MET C C 175.731 0.1 1 579 57 57 MET CA C 54.492 0.1 1 580 57 57 MET CB C 35.052 0.1 1 581 57 57 MET CG C 31.786 0.1 1 582 57 57 MET N N 126.179 0.1 1 583 58 58 VAL H H 8.944 0.01 1 584 58 58 VAL HA H 4.981 0.01 1 585 58 58 VAL HB H 2.019 0.01 1 586 58 58 VAL HG1 H 0.788 0.01 2 587 58 58 VAL HG2 H 0.965 0.01 2 588 58 58 VAL CA C 57.983 0.1 1 589 58 58 VAL CB C 35.540 0.1 1 590 58 58 VAL CG1 C 20.323 0.1 2 591 58 58 VAL CG2 C 21.870 0.1 2 592 58 58 VAL N N 122.116 0.1 1 593 59 59 PRO HA H 4.244 0.01 1 594 59 59 PRO HB2 H 1.816 0.01 2 595 59 59 PRO HB3 H 2.042 0.01 2 596 59 59 PRO HG2 H 1.909 0.01 2 597 59 59 PRO HG3 H 2.079 0.01 2 598 59 59 PRO HD2 H 3.636 0.01 2 599 59 59 PRO HD3 H 3.991 0.01 2 600 59 59 PRO C C 177.940 0.1 1 601 59 59 PRO CA C 62.631 0.1 1 602 59 59 PRO CB C 31.855 0.1 1 603 59 59 PRO CG C 27.885 0.1 1 604 59 59 PRO CD C 51.277 0.1 1 605 60 60 GLU H H 8.642 0.01 1 606 60 60 GLU HA H 3.735 0.01 1 607 60 60 GLU HB2 H 1.735 0.01 2 608 60 60 GLU HB3 H 1.979 0.01 2 609 60 60 GLU HG2 H 2.072 0.01 2 610 60 60 GLU HG3 H 2.184 0.01 2 611 60 60 GLU C C 177.789 0.1 1 612 60 60 GLU CA C 59.753 0.1 1 613 60 60 GLU CB C 30.112 0.1 1 614 60 60 GLU CG C 36.061 0.1 1 615 60 60 GLU N N 124.895 0.1 1 616 61 61 GLY H H 8.922 0.01 1 617 61 61 GLY HA2 H 3.907 0.01 2 618 61 61 GLY HA3 H 3.907 0.01 2 619 61 61 GLY C C 175.711 0.1 1 620 61 61 GLY CA C 46.477 0.1 1 621 61 61 GLY N N 104.341 0.1 1 622 62 62 LYS H H 7.553 0.01 1 623 62 62 LYS HA H 4.423 0.01 1 624 62 62 LYS HB2 H 1.827 0.01 2 625 62 62 LYS HB3 H 2.062 0.01 2 626 62 62 LYS HG2 H 1.436 0.01 2 627 62 62 LYS HG3 H 1.534 0.01 2 628 62 62 LYS HD2 H 1.686 0.01 2 629 62 62 LYS HD3 H 1.686 0.01 2 630 62 62 LYS HE2 H 2.981 0.01 2 631 62 62 LYS HE3 H 2.981 0.01 2 632 62 62 LYS C C 177.170 0.1 1 633 62 62 LYS CA C 56.699 0.1 1 634 62 62 LYS CB C 32.971 0.1 1 635 62 62 LYS CG C 24.928 0.1 1 636 62 62 LYS CD C 28.925 0.1 1 637 62 62 LYS CE C 41.943 0.1 1 638 62 62 LYS N N 118.819 0.1 1 639 63 63 VAL H H 7.370 0.01 1 640 63 63 VAL HA H 3.587 0.01 1 641 63 63 VAL HB H 2.199 0.01 1 642 63 63 VAL HG1 H 0.902 0.01 2 643 63 63 VAL HG2 H 0.980 0.01 2 644 63 63 VAL C C 177.079 0.1 1 645 63 63 VAL CA C 66.328 0.1 1 646 63 63 VAL CB C 31.671 0.1 1 647 63 63 VAL CG1 C 22.172 0.1 2 648 63 63 VAL CG2 C 23.045 0.1 2 649 63 63 VAL N N 118.112 0.1 1 650 64 64 LEU H H 8.055 0.01 1 651 64 64 LEU HA H 4.195 0.01 1 652 64 64 LEU HB2 H 1.576 0.01 2 653 64 64 LEU HB3 H 1.710 0.01 2 654 64 64 LEU HG H 1.695 0.01 1 655 64 64 LEU HD1 H 0.856 0.01 2 656 64 64 LEU HD2 H 0.885 0.01 2 657 64 64 LEU C C 179.226 0.1 1 658 64 64 LEU CA C 56.850 0.1 1 659 64 64 LEU CB C 41.565 0.1 1 660 64 64 LEU CG C 27.056 0.1 1 661 64 64 LEU CD1 C 23.341 0.1 2 662 64 64 LEU CD2 C 25.135 0.1 2 663 64 64 LEU N N 118.147 0.1 1 664 65 65 ALA H H 7.758 0.01 1 665 65 65 ALA HA H 4.195 0.01 1 666 65 65 ALA HB H 1.491 0.01 1 667 65 65 ALA C C 179.602 0.1 1 668 65 65 ALA CA C 54.245 0.1 1 669 65 65 ALA CB C 18.945 0.1 1 670 65 65 ALA N N 122.048 0.1 1 671 66 66 ILE H H 7.897 0.01 1 672 66 66 ILE HA H 4.163 0.01 1 673 66 66 ILE HB H 1.940 0.01 1 674 66 66 ILE HG12 H 1.331 0.01 2 675 66 66 ILE HG13 H 1.380 0.01 2 676 66 66 ILE HG2 H 0.816 0.01 1 677 66 66 ILE HD1 H 0.722 0.01 1 678 66 66 ILE C C 176.533 0.1 1 679 66 66 ILE CA C 62.197 0.1 1 680 66 66 ILE CB C 38.825 0.1 1 681 66 66 ILE CG1 C 27.453 0.1 1 682 66 66 ILE CG2 C 17.367 0.1 1 683 66 66 ILE CD1 C 13.836 0.1 1 684 66 66 ILE N N 114.096 0.1 1 685 67 67 GLY H H 7.792 0.01 1 686 67 67 GLY HA2 H 3.825 0.01 2 687 67 67 GLY HA3 H 4.077 0.01 2 688 67 67 GLY C C 174.567 0.1 1 689 67 67 GLY CA C 45.417 0.1 1 690 67 67 GLY N N 108.221 0.1 1 691 68 68 VAL H H 7.573 0.01 1 692 68 68 VAL HA H 4.192 0.01 1 693 68 68 VAL HB H 1.949 0.01 1 694 68 68 VAL HG1 H 0.811 0.01 2 695 68 68 VAL HG2 H 0.811 0.01 2 696 68 68 VAL C C 175.066 0.1 1 697 68 68 VAL CA C 62.886 0.1 1 698 68 68 VAL CB C 31.990 0.1 1 699 68 68 VAL CG1 C 21.729 0.1 2 700 68 68 VAL N N 119.944 0.1 1 701 69 69 ARG H H 7.939 0.01 1 702 69 69 ARG HA H 4.694 0.01 1 703 69 69 ARG HB2 H 1.691 0.01 2 704 69 69 ARG HB3 H 1.834 0.01 2 705 69 69 ARG HG2 H 1.594 0.01 2 706 69 69 ARG HG3 H 1.594 0.01 2 707 69 69 ARG HD2 H 3.183 0.01 2 708 69 69 ARG HD3 H 3.183 0.01 2 709 69 69 ARG C C 175.337 0.1 1 710 69 69 ARG CA C 54.312 0.1 1 711 69 69 ARG CB C 32.839 0.1 1 712 69 69 ARG CG C 26.782 0.1 1 713 69 69 ARG CD C 43.317 0.1 1 714 69 69 ARG N N 123.919 0.1 1 715 70 70 LYS H H 8.773 0.01 1 716 70 70 LYS HA H 4.562 0.01 1 717 70 70 LYS HB2 H 1.658 0.01 2 718 70 70 LYS HB3 H 1.882 0.01 2 719 70 70 LYS HG2 H 1.329 0.01 2 720 70 70 LYS HG3 H 1.491 0.01 2 721 70 70 LYS HD2 H 1.698 0.01 2 722 70 70 LYS HD3 H 1.698 0.01 2 723 70 70 LYS HE2 H 2.934 0.01 2 724 70 70 LYS HE3 H 2.934 0.01 2 725 70 70 LYS C C 176.703 0.1 1 726 70 70 LYS CA C 56.845 0.1 1 727 70 70 LYS CB C 33.096 0.1 1 728 70 70 LYS CG C 25.845 0.1 1 729 70 70 LYS CD C 29.183 0.1 1 730 70 70 LYS CE C 41.925 0.1 1 731 70 70 LYS N N 123.368 0.1 1 732 71 71 VAL H H 8.347 0.01 1 733 71 71 VAL HA H 4.117 0.01 1 734 71 71 VAL HB H 1.997 0.01 1 735 71 71 VAL HG1 H 0.840 0.01 2 736 71 71 VAL HG2 H 0.918 0.01 2 737 71 71 VAL C C 175.543 0.1 1 738 71 71 VAL CA C 62.132 0.1 1 739 71 71 VAL CB C 32.803 0.1 1 740 71 71 VAL CG1 C 20.710 0.1 2 741 71 71 VAL N N 122.535 0.1 1 742 72 72 ALA H H 8.462 0.01 1 743 72 72 ALA HA H 4.412 0.01 1 744 72 72 ALA HB H 1.440 0.01 1 745 72 72 ALA C C 177.495 0.1 1 746 72 72 ALA CA C 52.370 0.1 1 747 72 72 ALA CB C 19.565 0.1 1 748 72 72 ALA N N 127.534 0.1 1 749 73 73 SER H H 8.334 0.01 1 750 73 73 SER HA H 4.471 0.01 1 751 73 73 SER HB2 H 3.898 0.01 2 752 73 73 SER HB3 H 3.898 0.01 2 753 73 73 SER C C 174.127 0.1 1 754 73 73 SER CA C 58.457 0.1 1 755 73 73 SER CB C 63.988 0.1 1 756 73 73 SER N N 115.660 0.1 1 757 74 74 ALA H H 8.408 0.01 1 758 74 74 ALA HA H 4.377 0.01 1 759 74 74 ALA HB H 1.412 0.01 1 760 74 74 ALA C C 176.642 0.1 1 761 74 74 ALA CA C 52.625 0.1 1 762 74 74 ALA CB C 19.417 0.1 1 763 74 74 ALA N N 126.311 0.1 1 764 75 75 GLU H H 7.924 0.01 1 765 75 75 GLU HA H 4.102 0.01 1 766 75 75 GLU HB2 H 1.887 0.01 2 767 75 75 GLU HB3 H 2.045 0.01 2 768 75 75 GLU HG2 H 2.198 0.01 2 769 75 75 GLU HG3 H 2.198 0.01 2 770 75 75 GLU CA C 57.971 0.1 1 771 75 75 GLU CB C 31.215 0.1 1 772 75 75 GLU CG C 36.741 0.1 1 773 75 75 GLU N N 125.171 0.1 1 stop_ save_