data_25098 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of copper binding protein in the apo form ; _BMRB_accession_number 25098 _BMRB_flat_file_name bmr25098.str _Entry_type original _Submission_date 2014-07-17 _Accession_date 2014-07-17 _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 Fu Yue . . 2 Wu Hongwei . . 3 Bruce Kevin . . 4 Giedroc David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 495 "13C chemical shifts" 269 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-07-27 original BMRB . stop_ _Original_release_date 2015-07-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Characterization of the structure and dynamics of the copper chaperone CupA ; _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 Fu Yue . . 2 Wu Hongwei . . 3 Bruce Kevin . . 4 Giedroc David . . 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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'copper binding protein in the apo form' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10887.662 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; GAMGQKAQQKNGYQEIRVEV MGGYTPELIVLKKSVPARIV FDRKDPSPCLDQIVFPDFGV HANLPMGEEYVVEITPEQAG EFSFACGMNMMHGKMIVE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 26 GLY 2 27 ALA 3 28 MET 4 29 GLY 5 30 GLN 6 31 LYS 7 32 ALA 8 33 GLN 9 34 GLN 10 35 LYS 11 36 ASN 12 37 GLY 13 38 TYR 14 39 GLN 15 40 GLU 16 41 ILE 17 42 ARG 18 43 VAL 19 44 GLU 20 45 VAL 21 46 MET 22 47 GLY 23 48 GLY 24 49 TYR 25 50 THR 26 51 PRO 27 52 GLU 28 53 LEU 29 54 ILE 30 55 VAL 31 56 LEU 32 57 LYS 33 58 LYS 34 59 SER 35 60 VAL 36 61 PRO 37 62 ALA 38 63 ARG 39 64 ILE 40 65 VAL 41 66 PHE 42 67 ASP 43 68 ARG 44 69 LYS 45 70 ASP 46 71 PRO 47 72 SER 48 73 PRO 49 74 CYS 50 75 LEU 51 76 ASP 52 77 GLN 53 78 ILE 54 79 VAL 55 80 PHE 56 81 PRO 57 82 ASP 58 83 PHE 59 84 GLY 60 85 VAL 61 86 HIS 62 87 ALA 63 88 ASN 64 89 LEU 65 90 PRO 66 91 MET 67 92 GLY 68 93 GLU 69 94 GLU 70 95 TYR 71 96 VAL 72 97 VAL 73 98 GLU 74 99 ILE 75 100 THR 76 101 PRO 77 102 GLU 78 103 GLN 79 104 ALA 80 105 GLY 81 106 GLU 82 107 PHE 83 108 SER 84 109 PHE 85 110 ALA 86 111 CYS 87 112 GLY 88 113 MET 89 114 ASN 90 115 MET 91 116 MET 92 117 HIS 93 118 GLY 94 119 LYS 95 120 MET 96 121 ILE 97 122 VAL 98 123 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MRY "Nmr Solution Structure Of Copper Binding Protein In The Apo Form" 100.00 98 100.00 100.00 8.90e-65 PDB 4F2E "Crystal Structure Of The Streptococcus Pneumoniae D39 Copper Chaperone Cupa With Cu(i)" 100.00 98 100.00 100.00 8.90e-65 EMBL CAR68500 "putative exported protein [Streptococcus pneumoniae ATCC 700669]" 96.94 123 98.95 98.95 8.08e-62 EMBL CBW32317 "putative exported protein [Streptococcus pneumoniae OXC141]" 96.94 123 98.95 98.95 8.08e-62 EMBL CBW34276 "putative exported protein [Streptococcus pneumoniae INV200]" 96.94 123 97.89 97.89 2.86e-61 EMBL CBW36290 "putative exported protein [Streptococcus pneumoniae INV104]" 96.94 123 97.89 97.89 3.88e-61 EMBL CCM08344 "putative exported protein [Streptococcus pneumoniae SPNA45]" 96.94 123 97.89 97.89 2.86e-61 GB AAK74869 "hypothetical protein SP_0728 [Streptococcus pneumoniae TIGR4]" 96.94 123 98.95 98.95 8.08e-62 GB AAK99444 "Conserved hypothetical protein [Streptococcus pneumoniae R6]" 96.94 123 100.00 100.00 1.14e-62 GB ABJ54623 "conserved hypothetical protein [Streptococcus pneumoniae D39]" 96.94 123 100.00 100.00 1.14e-62 GB ACA36045 "conserved hypothetical protein [Streptococcus pneumoniae Hungary19A-6]" 96.94 123 98.95 98.95 8.08e-62 GB ACB89929 "hypothetical protein SPCG_0677 [Streptococcus pneumoniae CGSP14]" 96.94 123 98.95 98.95 8.08e-62 REF NP_358234 "hypothetical protein spr0640 [Streptococcus pneumoniae R6]" 96.94 123 100.00 100.00 1.14e-62 REF WP_000935053 "ATPase [Streptococcus pneumoniae]" 95.92 123 98.94 98.94 6.13e-61 REF WP_000935062 "ATPase [Streptococcus pneumoniae]" 96.94 123 97.89 98.95 1.33e-61 REF WP_000935063 "ATPase [Streptococcus pneumoniae]" 96.94 123 97.89 97.89 8.40e-61 REF WP_000935064 "ATPase [Streptococcus pneumoniae]" 96.94 123 98.95 98.95 8.08e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity firmicutes 1313 Bacteria . Streptococcus pneumoniae D39 spd0634 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . pHis stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.4 0.6 '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 50 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' EDTA 5 mM . . 'natural abundance' TCEP 5 mM . . 'natural abundance' DSS 10 uM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' D2O 10 % . . '[U-99% 2H]' H2O 90 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.3.0 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 2.6 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 8.1 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.36 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model VNMRS _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model VNMRS _Field_strength 600 _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_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 300 . mM pH 6 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D CBCANH' '3D HNCO' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D HNHA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 28 3 MET H H 8.438 0.004 1 2 28 3 MET HE H 2.080 0.000 1 3 28 3 MET N N 119.966 0.073 1 4 29 4 GLY H H 8.343 0.005 1 5 29 4 GLY HA2 H 4.108 0.004 2 6 29 4 GLY HA3 H 3.684 0.009 2 7 29 4 GLY CA C 44.803 0.105 1 8 29 4 GLY N N 109.326 0.036 1 9 30 5 GLN H H 8.174 0.003 1 10 30 5 GLN HA H 4.548 0.009 1 11 30 5 GLN HB3 H 2.049 0.013 2 12 30 5 GLN CA C 54.981 0.000 1 13 30 5 GLN CB C 30.824 0.009 1 14 30 5 GLN N N 121.171 0.013 1 15 31 6 LYS H H 8.713 0.009 1 16 31 6 LYS HA H 4.829 0.010 1 17 31 6 LYS HB2 H 1.905 0.003 2 18 31 6 LYS HB3 H 1.739 0.010 2 19 31 6 LYS HG2 H 1.579 0.010 2 20 31 6 LYS HG3 H 1.341 0.013 2 21 31 6 LYS HE3 H 2.987 0.005 2 22 31 6 LYS CA C 55.952 0.020 1 23 31 6 LYS CB C 33.322 0.056 1 24 31 6 LYS CG C 25.633 0.053 1 25 31 6 LYS CE C 42.043 0.000 1 26 31 6 LYS N N 125.160 0.008 1 27 32 7 ALA H H 8.152 0.005 1 28 32 7 ALA HA H 4.125 0.011 1 29 32 7 ALA HB H 1.205 0.008 1 30 32 7 ALA CA C 52.301 0.094 1 31 32 7 ALA CB C 18.956 0.040 1 32 32 7 ALA N N 123.842 0.014 1 33 33 8 GLN H H 8.808 0.006 1 34 33 8 GLN HA H 4.380 0.013 1 35 33 8 GLN HB3 H 2.066 0.010 2 36 33 8 GLN HG2 H 2.352 0.005 2 37 33 8 GLN HG3 H 2.464 0.012 2 38 33 8 GLN CA C 55.299 0.024 1 39 33 8 GLN CB C 29.835 0.037 1 40 33 8 GLN CG C 33.806 0.060 1 41 33 8 GLN N N 121.807 0.041 1 42 34 9 GLN H H 9.025 0.003 1 43 34 9 GLN HA H 4.212 0.007 1 44 34 9 GLN HB2 H 2.133 0.007 2 45 34 9 GLN HB3 H 1.978 0.009 2 46 34 9 GLN HG3 H 2.375 0.008 2 47 34 9 GLN CA C 55.368 0.041 1 48 34 9 GLN CB C 27.615 0.013 1 49 34 9 GLN CG C 32.957 0.012 1 50 34 9 GLN N N 124.320 0.058 1 51 35 10 LYS H H 8.479 0.007 1 52 35 10 LYS HA H 4.441 0.006 1 53 35 10 LYS HB2 H 1.428 0.005 2 54 35 10 LYS HB3 H 0.325 0.008 2 55 35 10 LYS HG3 H 1.016 0.008 2 56 35 10 LYS HD2 H 1.464 0.013 2 57 35 10 LYS HE2 H 2.787 0.002 2 58 35 10 LYS CA C 54.126 0.038 1 59 35 10 LYS CB C 31.475 0.030 1 60 35 10 LYS CG C 24.932 0.035 1 61 35 10 LYS CD C 28.391 0.029 1 62 35 10 LYS CE C 42.027 0.040 1 63 35 10 LYS N N 126.662 0.012 1 64 36 11 ASN H H 8.062 0.001 1 65 36 11 ASN HA H 4.611 0.008 1 66 36 11 ASN HB2 H 2.946 0.002 2 67 36 11 ASN HB3 H 2.695 0.005 2 68 36 11 ASN CA C 53.478 0.090 1 69 36 11 ASN CB C 36.839 0.047 1 70 36 11 ASN N N 118.026 0.017 1 71 37 12 GLY H H 8.285 0.001 1 72 37 12 GLY HA2 H 4.274 0.004 2 73 37 12 GLY HA3 H 3.663 0.004 2 74 37 12 GLY CA C 45.230 0.101 1 75 37 12 GLY N N 111.719 0.017 1 76 38 13 TYR H H 7.158 0.002 1 77 38 13 TYR HA H 5.107 0.006 1 78 38 13 TYR HB2 H 3.025 0.009 2 79 38 13 TYR HB3 H 2.788 0.009 2 80 38 13 TYR HD1 H 6.699 0.006 3 81 38 13 TYR HD2 H 6.699 0.006 3 82 38 13 TYR HE1 H 6.792 0.003 3 83 38 13 TYR HE2 H 6.792 0.003 3 84 38 13 TYR CA C 55.398 0.082 1 85 38 13 TYR CB C 39.246 0.043 1 86 38 13 TYR N N 114.733 0.020 1 87 39 14 GLN H H 9.401 0.003 1 88 39 14 GLN HA H 5.472 0.008 1 89 39 14 GLN HB3 H 1.946 0.006 2 90 39 14 GLN HG2 H 2.556 0.007 2 91 39 14 GLN HG3 H 1.857 0.005 2 92 39 14 GLN CA C 52.396 0.010 1 93 39 14 GLN CB C 30.812 0.102 1 94 39 14 GLN CG C 32.837 0.010 1 95 39 14 GLN N N 117.964 0.010 1 96 40 15 GLU H H 9.027 0.005 1 97 40 15 GLU HA H 5.809 0.005 1 98 40 15 GLU HB2 H 2.056 0.002 2 99 40 15 GLU HB3 H 1.869 0.011 2 100 40 15 GLU HG2 H 2.298 0.004 2 101 40 15 GLU HG3 H 1.981 0.019 2 102 40 15 GLU CA C 54.574 0.024 1 103 40 15 GLU CB C 35.999 0.056 1 104 40 15 GLU CG C 37.348 0.056 1 105 40 15 GLU N N 123.527 0.091 1 106 41 16 ILE H H 8.503 0.002 1 107 41 16 ILE HA H 4.686 0.010 1 108 41 16 ILE HB H 1.540 0.015 1 109 41 16 ILE HG12 H 1.041 0.007 2 110 41 16 ILE HG13 H 1.625 0.012 2 111 41 16 ILE HG2 H 0.729 0.019 1 112 41 16 ILE HD1 H 0.777 0.008 1 113 41 16 ILE CA C 59.126 0.015 1 114 41 16 ILE CB C 42.658 0.023 1 115 41 16 ILE CG1 C 28.808 0.076 1 116 41 16 ILE CG2 C 16.878 0.014 1 117 41 16 ILE CD1 C 15.345 0.069 1 118 41 16 ILE N N 124.884 0.018 1 119 42 17 ARG H H 7.942 0.001 1 120 42 17 ARG HA H 5.136 0.014 1 121 42 17 ARG HB2 H 1.722 0.007 2 122 42 17 ARG HB3 H 1.627 0.002 2 123 42 17 ARG HG2 H 1.481 0.015 2 124 42 17 ARG HG3 H 1.297 0.006 2 125 42 17 ARG HD2 H 3.174 0.009 2 126 42 17 ARG HD3 H 3.160 0.011 2 127 42 17 ARG CA C 54.461 0.021 1 128 42 17 ARG CB C 32.141 0.076 1 129 42 17 ARG CG C 28.240 0.112 1 130 42 17 ARG CD C 43.060 0.027 1 131 42 17 ARG N N 127.316 0.023 1 132 43 18 VAL H H 9.158 0.003 1 133 43 18 VAL HA H 4.357 0.008 1 134 43 18 VAL HB H 1.146 0.013 1 135 43 18 VAL HG1 H 0.297 0.009 2 136 43 18 VAL HG2 H 0.990 0.011 2 137 43 18 VAL CA C 61.020 0.057 1 138 43 18 VAL CB C 34.375 0.016 1 139 43 18 VAL CG1 C 20.493 0.000 1 140 43 18 VAL CG2 C 21.994 0.038 1 141 43 18 VAL N N 126.060 0.010 1 142 44 19 GLU H H 9.086 0.001 1 143 44 19 GLU HA H 4.782 0.008 1 144 44 19 GLU HB2 H 2.143 0.007 2 145 44 19 GLU HB3 H 2.152 0.011 2 146 44 19 GLU HG2 H 2.299 0.007 2 147 44 19 GLU HG3 H 2.137 0.001 2 148 44 19 GLU CA C 55.944 0.003 1 149 44 19 GLU CB C 31.779 0.007 1 150 44 19 GLU CG C 38.033 0.023 1 151 44 19 GLU N N 127.592 0.015 1 152 45 20 VAL H H 8.617 0.010 1 153 45 20 VAL HA H 4.910 0.013 1 154 45 20 VAL HB H 2.436 0.015 1 155 45 20 VAL HG1 H 1.334 0.017 2 156 45 20 VAL HG2 H 1.051 0.014 2 157 45 20 VAL CA C 61.122 0.078 1 158 45 20 VAL CB C 31.501 0.000 1 159 45 20 VAL CG1 C 21.000 0.013 1 160 45 20 VAL CG2 C 23.071 0.077 1 161 45 20 VAL N N 126.323 0.034 1 162 46 21 MET H H 8.319 0.007 1 163 46 21 MET HA H 4.755 0.008 1 164 46 21 MET HB2 H 2.648 0.017 2 165 46 21 MET HB3 H 2.271 0.019 2 166 46 21 MET HG2 H 2.184 0.016 2 167 46 21 MET HG3 H 1.846 0.020 2 168 46 21 MET HE H 2.045 0.002 1 169 46 21 MET CA C 55.999 0.074 1 170 46 21 MET CB C 32.530 0.213 1 171 46 21 MET CG C 32.762 0.018 1 172 46 21 MET CE C 18.095 0.055 1 173 46 21 MET N N 127.658 0.010 1 174 47 22 GLY H H 10.065 0.003 1 175 47 22 GLY HA2 H 3.826 0.007 2 176 47 22 GLY HA3 H 3.711 0.014 2 177 47 22 GLY CA C 46.863 0.041 1 178 47 22 GLY N N 119.231 0.010 1 179 48 23 GLY H H 6.639 0.002 1 180 48 23 GLY HA2 H 2.981 0.011 2 181 48 23 GLY HA3 H 4.202 0.005 2 182 48 23 GLY CA C 43.176 0.018 1 183 48 23 GLY N N 102.924 0.012 1 184 49 24 TYR H H 8.364 0.011 1 185 49 24 TYR HA H 5.267 0.010 1 186 49 24 TYR HB2 H 3.134 0.008 2 187 49 24 TYR HB3 H 2.586 0.007 2 188 49 24 TYR HD1 H 6.860 0.007 3 189 49 24 TYR HD2 H 6.860 0.007 3 190 49 24 TYR HE1 H 6.382 0.023 3 191 49 24 TYR HE2 H 6.382 0.023 3 192 49 24 TYR CA C 56.991 0.020 1 193 49 24 TYR CB C 40.490 0.008 1 194 49 24 TYR N N 120.115 0.013 1 195 50 25 THR H H 8.574 0.006 1 196 50 25 THR HA H 4.742 0.020 1 197 50 25 THR HB H 4.056 0.011 1 198 50 25 THR HG2 H 1.278 0.006 1 199 50 25 THR CA C 59.224 0.062 1 200 50 25 THR CB C 71.576 0.048 1 201 50 25 THR CG2 C 20.903 0.006 1 202 50 25 THR N N 117.545 0.064 1 203 51 26 PRO HA H 4.928 0.012 1 204 51 26 PRO HB2 H 2.218 0.010 2 205 51 26 PRO HB3 H 2.535 0.015 2 206 51 26 PRO HG3 H 1.840 0.011 2 207 51 26 PRO HD2 H 3.587 0.007 2 208 51 26 PRO HD3 H 4.268 0.013 2 209 51 26 PRO CA C 63.206 0.013 1 210 51 26 PRO CB C 34.946 0.111 1 211 51 26 PRO CG C 25.231 0.097 1 212 51 26 PRO CD C 50.626 0.023 1 213 52 27 GLU H H 8.351 0.004 1 214 52 27 GLU HA H 4.468 0.011 1 215 52 27 GLU HB2 H 2.389 0.008 2 216 52 27 GLU HB3 H 2.379 0.010 2 217 52 27 GLU HG2 H 2.387 0.010 2 218 52 27 GLU HG3 H 2.504 0.003 2 219 52 27 GLU CA C 55.828 0.093 1 220 52 27 GLU CB C 30.239 0.023 1 221 52 27 GLU CG C 36.079 0.047 1 222 52 27 GLU N N 114.661 0.008 1 223 53 28 LEU H H 7.476 0.003 1 224 53 28 LEU HA H 5.504 0.013 1 225 53 28 LEU HB2 H 1.420 0.016 2 226 53 28 LEU HB3 H 1.727 0.012 2 227 53 28 LEU HG H 1.358 0.017 1 228 53 28 LEU HD1 H 0.772 0.001 2 229 53 28 LEU HD2 H 0.884 0.009 2 230 53 28 LEU CA C 54.005 0.153 1 231 53 28 LEU CB C 44.276 0.013 1 232 53 28 LEU CG C 28.147 0.036 1 233 53 28 LEU CD1 C 25.500 0.052 1 234 53 28 LEU CD2 C 24.533 0.014 1 235 53 28 LEU N N 123.273 0.020 1 236 54 29 ILE H H 8.732 0.003 1 237 54 29 ILE HA H 5.238 0.016 1 238 54 29 ILE HB H 1.719 0.013 1 239 54 29 ILE HG12 H 1.609 0.009 2 240 54 29 ILE HG13 H 1.307 0.013 2 241 54 29 ILE HG2 H 0.786 0.010 1 242 54 29 ILE HD1 H 0.646 0.009 1 243 54 29 ILE CA C 59.006 0.028 1 244 54 29 ILE CB C 41.979 0.063 1 245 54 29 ILE CG1 C 26.101 0.077 1 246 54 29 ILE CG2 C 18.361 0.026 1 247 54 29 ILE CD1 C 13.843 0.009 1 248 54 29 ILE N N 121.159 0.024 1 249 55 30 VAL H H 8.456 0.003 1 250 55 30 VAL HA H 5.138 0.009 1 251 55 30 VAL HB H 1.759 0.031 1 252 55 30 VAL HG1 H 0.820 0.016 2 253 55 30 VAL HG2 H 0.694 0.007 2 254 55 30 VAL CA C 61.216 0.009 1 255 55 30 VAL CB C 33.376 0.000 1 256 55 30 VAL CG1 C 20.928 0.035 1 257 55 30 VAL CG2 C 20.084 0.037 1 258 55 30 VAL N N 123.295 0.016 1 259 56 31 LEU H H 9.646 0.001 1 260 56 31 LEU HA H 4.637 0.016 1 261 56 31 LEU HB2 H 1.498 0.025 2 262 56 31 LEU HB3 H 1.568 0.008 2 263 56 31 LEU HG H 1.477 0.012 1 264 56 31 LEU HD1 H 0.602 0.007 2 265 56 31 LEU HD2 H 0.680 0.006 2 266 56 31 LEU CA C 53.044 0.013 1 267 56 31 LEU CB C 45.712 0.008 1 268 56 31 LEU CG C 28.350 0.017 1 269 56 31 LEU CD1 C 24.528 0.006 1 270 56 31 LEU CD2 C 25.598 0.003 1 271 56 31 LEU N N 129.681 0.013 1 272 57 32 LYS H H 9.619 0.006 1 273 57 32 LYS HA H 4.815 0.008 1 274 57 32 LYS HB2 H 1.719 0.006 2 275 57 32 LYS HB3 H 1.534 0.008 2 276 57 32 LYS HG2 H 1.520 0.007 2 277 57 32 LYS HE2 H 2.947 0.001 2 278 57 32 LYS CA C 55.095 0.038 1 279 57 32 LYS CB C 33.701 0.007 1 280 57 32 LYS CG C 24.994 0.006 1 281 57 32 LYS N N 121.874 0.012 1 282 58 33 LYS H H 8.793 0.003 1 283 58 33 LYS HA H 3.714 0.008 1 284 58 33 LYS HB2 H 1.436 0.008 2 285 58 33 LYS HB3 H 1.548 0.014 2 286 58 33 LYS HG2 H 1.051 0.007 2 287 58 33 LYS HG3 H 1.545 0.017 2 288 58 33 LYS HD2 H 1.702 0.012 2 289 58 33 LYS HD3 H 1.474 0.015 2 290 58 33 LYS HE3 H 2.997 0.005 2 291 58 33 LYS CA C 57.532 0.036 1 292 58 33 LYS CB C 33.246 0.028 1 293 58 33 LYS CG C 23.511 0.066 1 294 58 33 LYS CD C 29.644 0.014 1 295 58 33 LYS CE C 41.191 0.034 1 296 58 33 LYS N N 124.865 0.024 1 297 59 34 SER H H 8.946 0.001 1 298 59 34 SER HA H 4.084 0.009 1 299 59 34 SER HB2 H 3.536 0.006 2 300 59 34 SER HB3 H 3.531 0.005 2 301 59 34 SER CA C 61.005 0.159 1 302 59 34 SER CB C 60.917 0.089 1 303 59 34 SER N N 113.482 0.013 1 304 60 35 VAL H H 6.974 0.003 1 305 60 35 VAL HA H 4.448 0.014 1 306 60 35 VAL HB H 1.853 0.010 1 307 60 35 VAL HG1 H 0.906 0.011 2 308 60 35 VAL HG2 H 0.775 0.011 2 309 60 35 VAL CA C 59.101 0.013 1 310 60 35 VAL CB C 33.818 0.046 1 311 60 35 VAL CG1 C 19.298 0.017 1 312 60 35 VAL CG2 C 21.399 0.019 1 313 60 35 VAL N N 123.081 0.019 1 314 61 36 PRO HA H 4.405 0.011 1 315 61 36 PRO HB2 H 2.277 0.015 2 316 61 36 PRO HB3 H 1.927 0.000 2 317 61 36 PRO HG2 H 2.168 0.002 2 318 61 36 PRO HG3 H 1.920 0.005 2 319 61 36 PRO HD2 H 3.399 0.001 2 320 61 36 PRO HD3 H 3.830 0.002 2 321 61 36 PRO CA C 64.752 0.034 1 322 61 36 PRO CB C 32.273 0.008 1 323 61 36 PRO CG C 27.931 0.021 1 324 61 36 PRO CD C 50.375 0.010 1 325 62 37 ALA H H 9.244 0.003 1 326 62 37 ALA HA H 5.452 0.008 1 327 62 37 ALA HB H 1.196 0.008 1 328 62 37 ALA CA C 49.746 0.037 1 329 62 37 ALA CB C 22.483 0.010 1 330 62 37 ALA N N 124.881 0.012 1 331 63 38 ARG H H 8.858 0.007 1 332 63 38 ARG HA H 4.498 0.006 1 333 63 38 ARG HB2 H 1.680 0.013 2 334 63 38 ARG HB3 H 1.454 0.008 2 335 63 38 ARG HG2 H 1.247 0.009 2 336 63 38 ARG HG3 H 1.335 0.003 2 337 63 38 ARG HD2 H 2.697 0.011 2 338 63 38 ARG HD3 H 2.645 0.011 2 339 63 38 ARG CA C 55.022 0.018 1 340 63 38 ARG CB C 31.637 0.136 1 341 63 38 ARG CG C 27.639 0.044 1 342 63 38 ARG CD C 43.424 0.032 1 343 63 38 ARG N N 122.869 0.018 1 344 64 39 ILE H H 9.033 0.003 1 345 64 39 ILE HA H 4.367 0.009 1 346 64 39 ILE HB H 1.680 0.008 1 347 64 39 ILE HG12 H 0.549 0.013 2 348 64 39 ILE HG13 H 1.216 0.013 2 349 64 39 ILE HG2 H 0.095 0.005 1 350 64 39 ILE HD1 H 0.445 0.003 1 351 64 39 ILE CA C 60.028 0.067 1 352 64 39 ILE CB C 37.499 0.039 1 353 64 39 ILE CG1 C 26.954 0.101 1 354 64 39 ILE CG2 C 19.085 0.046 1 355 64 39 ILE CD1 C 14.318 0.048 1 356 64 39 ILE N N 125.797 0.023 1 357 65 40 VAL H H 8.800 0.009 1 358 65 40 VAL HA H 4.122 0.008 1 359 65 40 VAL HB H 1.917 0.008 1 360 65 40 VAL HG1 H 0.703 0.019 2 361 65 40 VAL HG2 H 0.751 0.013 2 362 65 40 VAL CA C 61.697 0.083 1 363 65 40 VAL CB C 32.480 0.058 1 364 65 40 VAL CG1 C 20.950 0.037 1 365 65 40 VAL CG2 C 20.163 0.119 1 366 65 40 VAL N N 127.998 0.021 1 367 66 41 PHE H H 9.536 0.001 1 368 66 41 PHE HA H 5.190 0.011 1 369 66 41 PHE HB2 H 2.747 0.009 2 370 66 41 PHE HB3 H 3.282 0.005 2 371 66 41 PHE HD1 H 7.133 0.006 3 372 66 41 PHE HD2 H 7.133 0.006 3 373 66 41 PHE HE1 H 7.215 0.000 3 374 66 41 PHE HE2 H 7.215 0.000 3 375 66 41 PHE HZ H 6.803 0.008 1 376 66 41 PHE CA C 58.012 0.031 1 377 66 41 PHE CB C 41.731 0.077 1 378 66 41 PHE N N 126.431 0.008 1 379 67 42 ASP H H 8.806 0.003 1 380 67 42 ASP HA H 4.986 0.002 1 381 67 42 ASP HB2 H 2.904 0.011 2 382 67 42 ASP HB3 H 2.291 0.004 2 383 67 42 ASP CA C 52.158 0.029 1 384 67 42 ASP CB C 42.083 0.013 1 385 67 42 ASP N N 123.469 0.026 1 386 68 43 ARG H H 8.598 0.006 1 387 68 43 ARG HA H 4.760 0.007 1 388 68 43 ARG HB2 H 1.705 0.004 2 389 68 43 ARG HB3 H 2.557 0.004 2 390 68 43 ARG HG2 H 1.698 0.011 2 391 68 43 ARG HG3 H 1.532 0.001 2 392 68 43 ARG HD3 H 2.722 0.002 2 393 68 43 ARG CA C 58.018 0.015 1 394 68 43 ARG CB C 30.605 0.057 1 395 68 43 ARG CG C 29.122 0.149 1 396 68 43 ARG CD C 43.349 0.035 1 397 68 43 ARG N N 124.864 0.027 1 398 69 44 LYS H H 8.348 0.004 1 399 69 44 LYS HA H 4.662 0.008 1 400 69 44 LYS HB2 H 1.664 0.011 2 401 69 44 LYS HB3 H 2.096 0.006 2 402 69 44 LYS HG2 H 1.626 0.023 2 403 69 44 LYS HG3 H 1.559 0.020 2 404 69 44 LYS HD2 H 1.364 0.010 2 405 69 44 LYS HE2 H 2.894 0.016 2 406 69 44 LYS CA C 55.222 0.085 1 407 69 44 LYS CB C 34.788 0.022 1 408 69 44 LYS CG C 28.793 0.004 1 409 69 44 LYS CD C 25.022 0.000 1 410 69 44 LYS CE C 42.076 0.003 1 411 69 44 LYS N N 126.910 0.009 1 412 70 45 ASP H H 6.675 0.002 1 413 70 45 ASP HA H 5.085 0.003 1 414 70 45 ASP HB2 H 2.913 0.008 2 415 70 45 ASP HB3 H 2.909 0.008 2 416 70 45 ASP CA C 49.872 0.016 1 417 70 45 ASP CB C 45.194 0.006 1 418 70 45 ASP N N 119.420 0.012 1 419 71 46 PRO HA H 4.589 0.010 1 420 71 46 PRO HG2 H 2.082 0.004 2 421 71 46 PRO HG3 H 1.859 0.015 2 422 71 46 PRO HD2 H 4.032 0.004 2 423 71 46 PRO HD3 H 3.823 0.006 2 424 71 46 PRO CA C 63.781 0.014 1 425 71 46 PRO CG C 25.932 0.022 1 426 71 46 PRO CD C 51.035 0.028 1 427 72 47 SER H H 8.624 0.002 1 428 72 47 SER HA H 4.462 0.001 1 429 72 47 SER HB2 H 3.846 0.005 2 430 72 47 SER HB3 H 3.677 0.002 2 431 72 47 SER CA C 57.029 0.059 1 432 72 47 SER CB C 63.781 0.014 1 433 72 47 SER N N 121.578 0.026 1 434 73 48 PRO HA H 4.348 0.013 1 435 73 48 PRO HB2 H 2.371 0.019 2 436 73 48 PRO HG2 H 1.895 0.012 2 437 73 48 PRO HG3 H 2.063 0.006 2 438 73 48 PRO HD2 H 3.818 0.000 2 439 73 48 PRO HD3 H 3.541 0.000 2 440 73 48 PRO CA C 64.297 0.084 1 441 74 49 CYS H H 8.010 0.002 1 442 74 49 CYS HA H 4.320 0.003 1 443 74 49 CYS HB2 H 2.994 0.011 2 444 74 49 CYS CA C 60.192 0.045 1 445 74 49 CYS CB C 27.035 0.021 1 446 74 49 CYS N N 114.456 0.015 1 447 75 50 LEU H H 7.629 0.002 1 448 75 50 LEU HA H 4.546 0.012 1 449 75 50 LEU HB2 H 1.697 0.012 2 450 75 50 LEU HB3 H 1.526 0.005 2 451 75 50 LEU HG H 1.527 0.001 1 452 75 50 LEU HD1 H 0.634 0.008 2 453 75 50 LEU HD2 H 0.763 0.010 2 454 75 50 LEU CA C 53.987 0.036 1 455 75 50 LEU CB C 41.083 0.007 1 456 75 50 LEU CG C 26.644 0.021 1 457 75 50 LEU CD1 C 22.488 0.007 1 458 75 50 LEU CD2 C 26.280 0.001 1 459 75 50 LEU N N 120.476 0.013 1 460 76 51 ASP H H 7.465 0.004 1 461 76 51 ASP HA H 4.466 0.001 1 462 76 51 ASP HB2 H 2.821 0.005 2 463 76 51 ASP HB3 H 2.685 0.002 2 464 76 51 ASP CB C 41.608 0.013 1 465 76 51 ASP N N 117.861 0.022 1 466 77 52 GLN HA H 5.368 0.009 1 467 77 52 GLN HB3 H 1.742 0.001 2 468 77 52 GLN HG2 H 2.321 0.018 2 469 77 52 GLN HG3 H 2.256 0.011 2 470 77 52 GLN CA C 53.830 0.026 1 471 77 52 GLN CB C 33.290 0.209 1 472 77 52 GLN CG C 34.010 0.038 1 473 78 53 ILE H H 9.043 0.002 1 474 78 53 ILE HA H 4.893 0.007 1 475 78 53 ILE HB H 1.132 0.003 1 476 78 53 ILE HG12 H 0.905 0.004 2 477 78 53 ILE HG13 H 0.406 0.002 2 478 78 53 ILE HG2 H 0.452 0.008 1 479 78 53 ILE HD1 H 0.328 0.010 1 480 78 53 ILE CA C 56.862 0.021 1 481 78 53 ILE CB C 42.611 0.032 1 482 78 53 ILE CG1 C 29.139 0.019 1 483 78 53 ILE CG2 C 18.318 0.015 1 484 78 53 ILE CD1 C 14.778 0.050 1 485 78 53 ILE N N 123.134 0.053 1 486 79 54 VAL H H 8.911 0.003 1 487 79 54 VAL HA H 4.911 0.011 1 488 79 54 VAL HB H 1.926 0.007 1 489 79 54 VAL HG1 H 0.554 0.009 2 490 79 54 VAL HG2 H 0.818 0.005 2 491 79 54 VAL CB C 35.336 0.018 1 492 79 54 VAL CG1 C 19.988 0.037 1 493 79 54 VAL CG2 C 20.990 0.018 1 494 79 54 VAL N N 125.068 0.018 1 495 80 55 PHE H H 8.628 0.003 1 496 80 55 PHE HA H 5.574 0.011 1 497 80 55 PHE HB2 H 3.227 0.008 2 498 80 55 PHE HB3 H 3.364 0.012 2 499 80 55 PHE HD1 H 7.057 0.013 3 500 80 55 PHE HD2 H 7.057 0.013 3 501 80 55 PHE HE1 H 6.938 0.015 3 502 80 55 PHE HE2 H 6.938 0.015 3 503 80 55 PHE CA C 53.684 0.162 1 504 80 55 PHE CB C 39.905 0.106 1 505 80 55 PHE N N 123.479 0.037 1 506 81 56 PRO HA H 4.427 0.015 1 507 81 56 PRO HB2 H 2.085 0.005 2 508 81 56 PRO HB3 H 2.408 0.005 2 509 81 56 PRO HG2 H 2.122 0.012 2 510 81 56 PRO HG3 H 2.019 0.004 2 511 81 56 PRO HD2 H 3.658 0.007 2 512 81 56 PRO HD3 H 4.349 0.003 2 513 81 56 PRO CA C 65.254 0.025 1 514 81 56 PRO CB C 32.319 0.027 1 515 81 56 PRO CG C 27.236 0.070 1 516 81 56 PRO CD C 51.430 0.037 1 517 82 57 ASP H H 8.692 0.005 1 518 82 57 ASP HA H 4.484 0.003 1 519 82 57 ASP HB2 H 2.387 0.008 2 520 82 57 ASP HB3 H 2.193 0.008 2 521 82 57 ASP CA C 55.569 0.007 1 522 82 57 ASP CB C 41.625 0.030 1 523 82 57 ASP N N 114.119 0.017 1 524 83 58 PHE H H 7.434 0.002 1 525 83 58 PHE HA H 4.618 0.012 1 526 83 58 PHE HB2 H 3.480 0.006 2 527 83 58 PHE HB3 H 2.393 0.010 2 528 83 58 PHE HD1 H 7.280 0.008 3 529 83 58 PHE HD2 H 7.280 0.008 3 530 83 58 PHE HE1 H 7.102 0.001 3 531 83 58 PHE HE2 H 7.102 0.001 3 532 83 58 PHE HZ H 6.922 0.013 1 533 83 58 PHE CA C 57.454 0.096 1 534 83 58 PHE CB C 41.445 0.081 1 535 83 58 PHE N N 113.198 0.014 1 536 84 59 GLY H H 7.677 0.002 1 537 84 59 GLY HA2 H 3.753 0.003 2 538 84 59 GLY HA3 H 3.972 0.003 2 539 84 59 GLY CA C 46.552 0.038 1 540 84 59 GLY N N 108.212 0.014 1 541 85 60 VAL H H 7.075 0.002 1 542 85 60 VAL HA H 4.270 0.011 1 543 85 60 VAL HB H 1.964 0.010 1 544 85 60 VAL HG1 H 0.762 0.012 2 545 85 60 VAL HG2 H 0.916 0.006 2 546 85 60 VAL CA C 61.664 0.020 1 547 85 60 VAL CB C 34.286 0.020 1 548 85 60 VAL CG1 C 20.366 0.028 1 549 85 60 VAL CG2 C 20.581 0.032 1 550 85 60 VAL N N 117.875 0.017 1 551 86 61 HIS H H 8.921 0.002 1 552 86 61 HIS HA H 5.204 0.013 1 553 86 61 HIS HB2 H 3.184 0.006 2 554 86 61 HIS HB3 H 3.032 0.008 2 555 86 61 HIS HD2 H 6.833 0.002 1 556 86 61 HIS HE1 H 7.979 0.000 1 557 86 61 HIS CA C 55.513 0.012 1 558 86 61 HIS CB C 31.131 0.015 1 559 86 61 HIS N N 129.355 0.007 1 560 87 62 ALA H H 8.799 0.004 1 561 87 62 ALA HA H 4.749 0.008 1 562 87 62 ALA HB H 1.053 0.007 1 563 87 62 ALA CA C 50.886 0.041 1 564 87 62 ALA CB C 22.088 0.136 1 565 87 62 ALA N N 126.717 0.013 1 566 88 63 ASN H H 8.230 0.001 1 567 88 63 ASN HA H 5.125 0.011 1 568 88 63 ASN HB2 H 2.552 0.004 2 569 88 63 ASN HB3 H 2.510 0.007 2 570 88 63 ASN CA C 51.796 0.107 1 571 88 63 ASN CB C 39.015 0.000 1 572 88 63 ASN N N 119.348 0.019 1 573 89 64 LEU H H 8.356 0.004 1 574 89 64 LEU HA H 4.440 0.006 1 575 89 64 LEU HB2 H 1.664 0.008 2 576 89 64 LEU HB3 H 1.359 0.009 2 577 89 64 LEU HG H 1.236 0.010 1 578 89 64 LEU HD1 H 0.532 0.006 2 579 89 64 LEU HD2 H 0.752 0.008 2 580 89 64 LEU CA C 50.791 0.024 1 581 89 64 LEU CB C 42.662 0.024 1 582 89 64 LEU CG C 26.598 0.016 1 583 89 64 LEU CD1 C 23.539 0.007 1 584 89 64 LEU CD2 C 26.647 0.022 1 585 89 64 LEU N N 122.766 0.021 1 586 90 65 PRO HA H 4.434 0.010 1 587 90 65 PRO HG2 H 2.200 0.004 2 588 90 65 PRO HG3 H 1.993 0.001 2 589 90 65 PRO HD2 H 3.813 0.018 2 590 90 65 PRO HD3 H 3.895 0.009 2 591 90 65 PRO CA C 61.669 0.024 1 592 90 65 PRO CG C 27.162 0.016 1 593 90 65 PRO CD C 50.955 0.054 1 594 91 66 MET H H 8.709 0.001 1 595 91 66 MET HA H 4.144 0.008 1 596 91 66 MET HB2 H 2.012 0.021 2 597 91 66 MET HB3 H 1.815 0.018 2 598 91 66 MET HG2 H 2.333 0.013 2 599 91 66 MET HG3 H 2.668 0.014 2 600 91 66 MET HE H 1.920 0.011 1 601 91 66 MET CA C 55.460 0.073 1 602 91 66 MET CB C 30.951 0.074 1 603 91 66 MET CG C 32.953 0.176 1 604 91 66 MET CE C 17.363 0.024 1 605 91 66 MET N N 121.751 0.020 1 606 92 67 GLY H H 8.325 0.004 1 607 92 67 GLY HA2 H 4.127 0.011 2 608 92 67 GLY HA3 H 3.902 0.007 2 609 92 67 GLY CA C 46.265 0.010 1 610 92 67 GLY N N 112.856 0.029 1 611 93 68 GLU H H 7.331 0.002 1 612 93 68 GLU HA H 4.747 0.015 1 613 93 68 GLU HB2 H 2.181 0.011 2 614 93 68 GLU HB3 H 1.752 0.012 2 615 93 68 GLU HG2 H 2.194 0.013 2 616 93 68 GLU HG3 H 2.190 0.021 2 617 93 68 GLU CA C 54.151 0.058 1 618 93 68 GLU CB C 33.784 0.018 1 619 93 68 GLU CG C 35.892 0.006 1 620 93 68 GLU N N 116.930 0.018 1 621 94 69 GLU H H 8.418 0.004 1 622 94 69 GLU HA H 5.103 0.009 1 623 94 69 GLU HB2 H 1.855 0.000 2 624 94 69 GLU HB3 H 1.678 0.008 2 625 94 69 GLU HG2 H 2.287 0.008 2 626 94 69 GLU HG3 H 1.945 0.002 2 627 94 69 GLU CA C 55.340 0.008 1 628 94 69 GLU CB C 31.196 0.036 1 629 94 69 GLU CG C 36.606 0.077 1 630 94 69 GLU N N 119.837 0.010 1 631 95 70 TYR H H 9.059 0.005 1 632 95 70 TYR HA H 4.637 0.006 1 633 95 70 TYR HB2 H 2.982 0.013 2 634 95 70 TYR HD1 H 6.917 0.015 3 635 95 70 TYR HD2 H 6.917 0.015 3 636 95 70 TYR HE1 H 6.673 0.010 3 637 95 70 TYR HE2 H 6.673 0.010 3 638 95 70 TYR CA C 58.125 0.098 1 639 95 70 TYR CB C 43.144 0.011 1 640 95 70 TYR N N 124.949 0.021 1 641 96 71 VAL H H 7.795 0.002 1 642 96 71 VAL HA H 4.440 0.015 1 643 96 71 VAL HB H 1.722 0.013 1 644 96 71 VAL HG1 H 0.758 0.011 2 645 96 71 VAL HG2 H 0.538 0.005 2 646 96 71 VAL CA C 61.772 0.005 1 647 96 71 VAL CB C 32.805 0.077 1 648 96 71 VAL CG1 C 21.570 0.000 1 649 96 71 VAL CG2 C 21.392 0.072 1 650 96 71 VAL N N 128.075 0.010 1 651 97 72 VAL H H 9.110 0.014 1 652 97 72 VAL HA H 3.917 0.011 1 653 97 72 VAL HB H 2.048 0.008 1 654 97 72 VAL HG1 H 1.064 0.014 2 655 97 72 VAL HG2 H 0.324 0.007 2 656 97 72 VAL CA C 61.821 0.006 1 657 97 72 VAL CB C 33.313 0.005 1 658 97 72 VAL CG1 C 21.898 0.011 1 659 97 72 VAL CG2 C 20.950 0.009 1 660 97 72 VAL N N 129.541 0.019 1 661 98 73 GLU H H 8.166 0.001 1 662 98 73 GLU HA H 5.237 0.008 1 663 98 73 GLU HB3 H 1.744 0.008 2 664 98 73 GLU HG2 H 1.823 0.003 2 665 98 73 GLU HG3 H 1.982 0.010 2 666 98 73 GLU CA C 54.576 0.028 1 667 98 73 GLU CB C 30.995 0.099 1 668 98 73 GLU CG C 37.425 0.022 1 669 98 73 GLU N N 127.575 0.013 1 670 99 74 ILE H H 7.881 0.001 1 671 99 74 ILE HA H 4.386 0.007 1 672 99 74 ILE HB H 1.073 0.004 1 673 99 74 ILE HG12 H 0.326 0.008 2 674 99 74 ILE HG13 H 0.761 0.007 2 675 99 74 ILE HG2 H 0.158 0.006 1 676 99 74 ILE HD1 H -0.454 0.003 1 677 99 74 ILE CA C 59.143 0.045 1 678 99 74 ILE CB C 43.580 0.018 1 679 99 74 ILE CG1 C 25.364 0.104 1 680 99 74 ILE CG2 C 17.835 0.016 1 681 99 74 ILE CD1 C 12.654 0.006 1 682 99 74 ILE N N 118.374 0.016 1 683 100 75 THR H H 8.885 0.002 1 684 100 75 THR HA H 4.717 0.007 1 685 100 75 THR HB H 4.078 0.007 1 686 100 75 THR HG2 H 0.796 0.009 1 687 100 75 THR CA C 58.983 0.112 1 688 100 75 THR CB C 69.121 0.025 1 689 100 75 THR CG2 C 21.408 0.005 1 690 100 75 THR N N 119.619 0.006 1 691 101 76 PRO HA H 4.620 0.012 1 692 101 76 PRO HB2 H 2.227 0.004 2 693 101 76 PRO HB3 H 1.647 0.002 2 694 101 76 PRO HG2 H 2.338 0.004 2 695 101 76 PRO HG3 H 1.567 0.001 2 696 101 76 PRO HD2 H 3.406 0.012 2 697 101 76 PRO HD3 H 3.819 0.010 2 698 101 76 PRO CA C 62.096 0.050 1 699 101 76 PRO CB C 32.296 0.017 1 700 101 76 PRO CG C 27.075 0.159 1 701 102 77 GLU H H 8.574 0.008 1 702 102 77 GLU HA H 4.379 0.004 1 703 102 77 GLU HB2 H 2.210 0.007 2 704 102 77 GLU HB3 H 1.822 0.012 2 705 102 77 GLU HG2 H 2.310 0.018 2 706 102 77 GLU HG3 H 2.115 0.011 2 707 102 77 GLU CA C 56.649 0.044 1 708 102 77 GLU CB C 30.740 0.037 1 709 102 77 GLU CG C 35.735 0.088 1 710 102 77 GLU N N 124.589 0.033 1 711 103 78 GLN H H 8.518 0.007 1 712 103 78 GLN HA H 4.662 0.009 1 713 103 78 GLN HB2 H 2.144 0.007 2 714 103 78 GLN HB3 H 1.947 0.009 2 715 103 78 GLN HG3 H 2.415 0.019 2 716 103 78 GLN CA C 53.956 0.069 1 717 103 78 GLN CB C 31.762 0.006 1 718 103 78 GLN CG C 33.884 0.066 1 719 103 78 GLN N N 118.304 0.017 1 720 104 79 ALA H H 8.575 0.004 1 721 104 79 ALA HA H 4.195 0.009 1 722 104 79 ALA HB H 1.432 0.010 1 723 104 79 ALA CA C 51.886 0.011 1 724 104 79 ALA CB C 19.377 0.019 1 725 104 79 ALA N N 124.603 0.038 1 726 105 80 GLY H H 8.710 0.001 1 727 105 80 GLY HA2 H 4.146 0.011 2 728 105 80 GLY HA3 H 3.754 0.007 2 729 105 80 GLY CA C 44.726 0.030 1 730 105 80 GLY N N 108.486 0.019 1 731 106 81 GLU H H 7.620 0.001 1 732 106 81 GLU HA H 5.098 0.011 1 733 106 81 GLU HB2 H 1.743 0.012 2 734 106 81 GLU HB3 H 1.737 0.006 2 735 106 81 GLU HG2 H 2.146 0.009 2 736 106 81 GLU HG3 H 2.013 0.007 2 737 106 81 GLU CA C 54.382 0.135 1 738 106 81 GLU CB C 31.878 0.000 1 739 106 81 GLU CG C 36.476 0.008 1 740 106 81 GLU N N 118.462 0.008 1 741 107 82 PHE H H 9.381 0.009 1 742 107 82 PHE HA H 4.999 0.005 1 743 107 82 PHE HB2 H 3.770 0.009 2 744 107 82 PHE HB3 H 2.999 0.007 2 745 107 82 PHE HD1 H 7.242 0.019 1 746 107 82 PHE HD2 H 7.242 0.019 1 747 107 82 PHE HE1 H 7.386 0.000 1 748 107 82 PHE HE2 H 7.386 0.000 1 749 107 82 PHE HZ H 7.142 0.000 1 750 107 82 PHE CA C 56.623 0.052 1 751 107 82 PHE CB C 43.035 0.027 1 752 107 82 PHE N N 123.388 0.013 1 753 108 83 SER H H 8.846 0.005 1 754 108 83 SER HA H 5.137 0.011 1 755 108 83 SER HB3 H 3.896 0.007 2 756 108 83 SER CA C 58.465 0.044 1 757 108 83 SER CB C 65.864 0.028 1 758 108 83 SER N N 117.621 0.017 1 759 109 84 PHE H H 7.646 0.004 1 760 109 84 PHE HA H 5.154 0.015 1 761 109 84 PHE HB2 H 1.523 0.018 2 762 109 84 PHE HB3 H 1.863 0.006 2 763 109 84 PHE HD1 H 6.310 0.012 1 764 109 84 PHE HD2 H 6.310 0.012 1 765 109 84 PHE HE1 H 6.399 0.011 1 766 109 84 PHE HE2 H 6.399 0.011 1 767 109 84 PHE CA C 55.800 0.048 1 768 109 84 PHE CB C 39.858 0.036 1 769 109 84 PHE N N 116.119 0.013 1 770 110 85 ALA H H 8.826 0.004 1 771 110 85 ALA HA H 5.258 0.003 1 772 110 85 ALA HB H 1.467 0.012 1 773 110 85 ALA CA C 50.940 0.027 1 774 110 85 ALA CB C 24.724 0.037 1 775 110 85 ALA N N 121.615 0.023 1 776 111 86 CYS H H 7.820 0.001 1 777 111 86 CYS HA H 5.372 0.015 1 778 111 86 CYS HB2 H 3.280 0.003 2 779 111 86 CYS HB3 H 3.061 0.003 2 780 111 86 CYS CA C 55.651 0.036 1 781 111 86 CYS CB C 33.551 0.040 1 782 111 86 CYS N N 114.162 0.011 1 783 112 87 GLY H H 8.277 0.007 1 784 112 87 GLY N N 108.348 0.012 1 785 116 91 MET HE H 1.889 0.004 1 786 116 91 MET CE C 18.299 0.003 1 787 117 92 HIS H H 8.670 0.000 1 788 117 92 HIS HA H 4.540 0.005 1 789 117 92 HIS HB2 H 3.540 0.001 2 790 117 92 HIS HB3 H 3.815 0.001 2 791 117 92 HIS CA C 56.897 0.047 1 792 117 92 HIS CB C 29.675 0.006 1 793 117 92 HIS N N 117.324 0.000 1 794 118 93 GLY H H 8.350 0.003 1 795 118 93 GLY HA2 H 4.334 0.008 2 796 118 93 GLY HA3 H 2.445 0.012 2 797 118 93 GLY CA C 43.143 0.019 1 798 118 93 GLY N N 109.716 0.018 1 799 119 94 LYS H H 8.561 0.002 1 800 119 94 LYS HA H 4.949 0.013 1 801 119 94 LYS HB3 H 1.700 0.008 2 802 119 94 LYS HG2 H 1.387 0.013 2 803 119 94 LYS HG3 H 1.317 0.018 2 804 119 94 LYS HD3 H 1.575 0.011 2 805 119 94 LYS HE3 H 2.831 0.006 2 806 119 94 LYS CA C 55.192 0.113 1 807 119 94 LYS CB C 36.931 0.036 1 808 119 94 LYS CG C 25.105 0.072 1 809 119 94 LYS CD C 29.009 0.049 1 810 119 94 LYS CE C 41.655 0.092 1 811 119 94 LYS N N 120.631 0.016 1 812 120 95 MET H H 9.329 0.002 1 813 120 95 MET HA H 5.565 0.009 1 814 120 95 MET HB2 H 2.005 0.008 2 815 120 95 MET HB3 H 2.243 0.016 2 816 120 95 MET HG2 H 2.425 0.016 2 817 120 95 MET HG3 H 2.343 0.016 2 818 120 95 MET HE H 1.759 0.008 1 819 120 95 MET CA C 53.142 0.090 1 820 120 95 MET CB C 37.448 0.017 1 821 120 95 MET CG C 31.401 0.107 1 822 120 95 MET CE C 17.793 0.004 1 823 120 95 MET N N 123.525 0.015 1 824 121 96 ILE H H 9.471 0.001 1 825 121 96 ILE HA H 4.890 0.010 1 826 121 96 ILE HB H 1.843 0.009 1 827 121 96 ILE HG12 H 1.225 0.011 2 828 121 96 ILE HG13 H 1.582 0.007 2 829 121 96 ILE HG2 H 0.916 0.017 1 830 121 96 ILE HD1 H 0.885 0.010 1 831 121 96 ILE CA C 60.048 0.110 1 832 121 96 ILE CB C 39.806 0.022 1 833 121 96 ILE CG1 C 28.244 0.044 1 834 121 96 ILE CG2 C 17.615 0.027 1 835 121 96 ILE CD1 C 13.230 0.009 1 836 121 96 ILE N N 127.707 0.008 1 837 122 97 VAL H H 9.350 0.006 1 838 122 97 VAL HA H 4.994 0.010 1 839 122 97 VAL HB H 2.535 0.009 1 840 122 97 VAL HG1 H 0.765 0.011 2 841 122 97 VAL HG2 H 1.067 0.013 2 842 122 97 VAL CA C 60.618 0.007 1 843 122 97 VAL CB C 33.297 0.052 1 844 122 97 VAL CG1 C 21.667 0.047 1 845 122 97 VAL CG2 C 21.593 0.017 1 846 122 97 VAL N N 127.738 0.012 1 847 123 98 GLU H H 8.863 0.004 1 848 123 98 GLU N N 132.305 0.022 1 stop_ save_