data_18898 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side-chain assignments of a tethered complex between LMO4 and DEAF-1 ; _BMRB_accession_number 18898 _BMRB_flat_file_name bmr18898.str _Entry_type original _Submission_date 2012-12-13 _Accession_date 2012-12-13 _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 Joseph Soumya . . 2 Kwan Ann HY . 3 Mackay Joel P. . 4 Cubeddu Liza . . 5 Matthews Jacqueline M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 522 "13C chemical shifts" 354 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-31 update author 'update assignments of ASN residues' 2013-02-21 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone and side-chain assignments of a tethered complex between LMO4 and DEAF-1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23417771 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Joseph Soumya . . 2 Kwan Ann H.Y. . 3 Mackay Joel P. . 4 Cubeddu Liza . . 5 Matthews Jacqueline M. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _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 2013 _Details . loop_ _Keyword 'breast cancer' DEAF-1 'embryonic development' LMO4 'transcriptional complex' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'LMO4-DEAF-1 tethered complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'LMO4-DEAF-1 tethered complex' $LMO4-DEAF-1 'Zn2+, 1' $entity_ZN 'Zn2+, 2' $entity_ZN stop_ _System_molecular_weight 10261 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LMO4-DEAF-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LMO4-DEAF-1 _Molecular_mass . _Mol_thiol_state 'free and other bound' loop_ _Biological_function 'transcriptional complex' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; GSYIRLFGNSGACSACGQSI PASELVMRAQGNVYHLKCFT CSTCRNRLVPGDRFHYINGS LFCEHDRPTALINGGSGGSG SIAPFPEAALPTSHPK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 77 TYR 4 78 ILE 5 79 ARG 6 80 LEU 7 81 PHE 8 82 GLY 9 83 ASN 10 84 SER 11 85 GLY 12 86 ALA 13 87 CYS 14 88 SER 15 89 ALA 16 90 CYS 17 91 GLY 18 92 GLN 19 93 SER 20 94 ILE 21 95 PRO 22 96 ALA 23 97 SER 24 98 GLU 25 99 LEU 26 100 VAL 27 101 MET 28 102 ARG 29 103 ALA 30 104 GLN 31 105 GLY 32 106 ASN 33 107 VAL 34 108 TYR 35 109 HIS 36 110 LEU 37 111 LYS 38 112 CYS 39 113 PHE 40 114 THR 41 115 CYS 42 116 SER 43 117 THR 44 118 CYS 45 119 ARG 46 120 ASN 47 121 ARG 48 122 LEU 49 123 VAL 50 124 PRO 51 125 GLY 52 126 ASP 53 127 ARG 54 128 PHE 55 129 HIS 56 130 TYR 57 131 ILE 58 132 ASN 59 133 GLY 60 134 SER 61 135 LEU 62 136 PHE 63 137 CYS 64 138 GLU 65 139 HIS 66 140 ASP 67 141 ARG 68 142 PRO 69 143 THR 70 144 ALA 71 145 LEU 72 146 ILE 73 147 ASN 74 901 GLY 75 902 GLY 76 903 SER 77 904 GLY 78 905 GLY 79 906 SER 80 907 GLY 81 908 SER 82 404 ILE 83 405 ALA 84 406 PRO 85 407 PHE 86 408 PRO 87 409 GLU 88 410 ALA 89 411 ALA 90 412 LEU 91 413 PRO 92 414 THR 93 415 SER 94 416 HIS 95 417 PRO 96 418 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 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 19415 DIC4 100.00 96 100.00 100.00 9.02e-63 PDB 2MBV "Lmo4-lim2 In Complex With Deaf1 (404-418)" 100.00 96 100.00 100.00 9.02e-63 DBJ BAC37938 "unnamed protein product [Mus musculus]" 76.04 165 98.63 98.63 2.01e-44 DBJ BAE23609 "unnamed protein product [Mus musculus]" 76.04 165 98.63 98.63 2.01e-44 DBJ BAE35210 "unnamed protein product [Mus musculus]" 76.04 165 98.63 98.63 2.01e-44 DBJ BAF85267 "unnamed protein product [Homo sapiens]" 76.04 165 98.63 98.63 1.98e-44 DBJ BAF93844 "LIM domain only 4 [Sus scrofa]" 76.04 165 98.63 98.63 2.01e-44 EMBL CAF90424 "unnamed protein product, partial [Tetraodon nigroviridis]" 75.00 166 98.61 100.00 1.75e-44 EMBL CAJ82708 "LIM domain only 4 [Xenopus (Silurana) tropicalis]" 76.04 165 98.63 98.63 1.63e-44 GB AAB51073 "breast tumor autoantigen [Homo sapiens]" 76.04 165 98.63 98.63 2.01e-44 GB AAC62958 "LIM domain transcription factor LMO4 [Mus musculus]" 76.04 165 98.63 98.63 2.01e-44 GB AAC83789 "LIM only 4 [Mus musculus]" 76.04 165 98.63 98.63 2.01e-44 GB AAC98510 "nuclear LIM-only 4 protein [Mus musculus]" 76.04 165 98.63 98.63 2.01e-44 GB AAH03488 "Lmo4 protein [Mus musculus]" 76.04 165 98.63 98.63 2.01e-44 REF NP_001004922 "LIM domain transcription factor LMO4.2 [Xenopus (Silurana) tropicalis]" 76.04 165 98.63 98.63 1.63e-44 REF NP_001009708 "LIM domain transcription factor LMO4 [Rattus norvegicus]" 76.04 165 98.63 98.63 2.01e-44 REF NP_001029923 "LIM domain transcription factor LMO4 [Bos taurus]" 76.04 165 98.63 98.63 2.01e-44 REF NP_001087890 "LIM domain only 4, gene 1 [Xenopus laevis]" 75.00 165 98.61 100.00 8.46e-44 REF NP_001106156 "LIM domain transcription factor LMO4 [Sus scrofa]" 76.04 165 98.63 98.63 2.01e-44 SP P61968 "RecName: Full=LIM domain transcription factor LMO4; AltName: Full=Breast tumor autoantigen; AltName: Full=LIM domain only prote" 76.04 165 98.63 98.63 2.01e-44 SP P61969 "RecName: Full=LIM domain transcription factor LMO4; AltName: Full=Breast tumor autoantigen; AltName: Full=LIM domain only prote" 76.04 165 98.63 98.63 2.01e-44 SP Q3SWZ8 "RecName: Full=LIM domain transcription factor LMO4; AltName: Full=LIM domain only protein 4; Short=LMO-4 [Bos taurus]" 76.04 165 98.63 98.63 2.01e-44 SP Q6DJ06 "RecName: Full=LIM domain transcription factor LMO4.2; AltName: Full=LIM domain only protein 4.2; Short=LMO-4.2" 76.04 165 98.63 98.63 1.63e-44 TPG DAA31414 "TPA: LIM domain transcription factor LMO4 [Bos taurus]" 76.04 165 98.63 98.63 2.01e-44 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . 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 $LMO4-DEAF-1 Mouse 10090 Eukaryota Metazoa Mus musculus 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 $LMO4-DEAF-1 'recombinant technology' . Escherichia coli 'Rosetta 2' pGEX-2T stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_LMO4-DEAF-1 _Saveframe_category sample _Sample_type solution _Details ; add chloramphenicol 35 micrograms/mL and EDTA-free protease inhibitor tablet (1 tablet/50 mL). Then freeze-dry prior to resuspension for solution NMR ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LMO4-DEAF-1 0.5 mM '[U-13C; U-15N]' $LMO4-DEAF-1 0.5 mM [U-15N] $LMO4-DEAF-1 0.5 mM 'natural abundance' 'sodium acetate' 20 mM 'natural abundance' 'sodium chloride' 35 mM 'natural abundance' TCEP 1 mM 'natural abundance' H2O 55 M 'natural abundance' D2O 5 M 'natural abundance' 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' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details '5 mm TCI cryoprobe' save_ save_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details '5 mm TCI cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_LMO4-DEAF-1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_LMO4-DEAF-1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_LMO4-DEAF-1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_LMO4-DEAF-1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_LMO4-DEAF-1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_LMO4-DEAF-1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_LMO4-DEAF-1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_LMO4-DEAF-1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_LMO4-DEAF-1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_LMO4-DEAF-1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_LMO4-DEAF-1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_LMO4-DEAF-1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_LMO4-DEAF-1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 .01 M pH 5.0 0.5 pH pressure 1 . atm temperature 298 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 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D DQF-COSY' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' stop_ loop_ _Sample_label $sample_LMO4-DEAF-1 stop_ _Sample_conditions_label $condition_LMO4-DEAF-1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'LMO4-DEAF-1 tethered complex' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER HA H 4.513 0 1 2 2 2 SER HB2 H 3.792 0.004 1 3 2 2 SER HB3 H 3.792 0.004 1 4 2 2 SER C C 173.858 0.009 1 5 2 2 SER CA C 58.013 0.075 1 6 2 2 SER CB C 63.981 0.181 1 7 77 3 TYR H H 8.347 0.003 1 8 77 3 TYR HA H 4.613 0.004 1 9 77 3 TYR HB2 H 2.994 0.004 1 10 77 3 TYR HB3 H 2.977 0.008 1 11 77 3 TYR HD1 H 7.059 0.005 3 12 77 3 TYR HD2 H 7.059 0.005 3 13 77 3 TYR HE1 H 6.767 0.002 3 14 77 3 TYR HE2 H 6.767 0.002 3 15 77 3 TYR C C 175.274 0.022 1 16 77 3 TYR CA C 57.909 0.101 1 17 77 3 TYR CB C 38.944 0.132 1 18 77 3 TYR N N 122.994 0.076 1 19 78 4 ILE H H 8.025 0.002 1 20 78 4 ILE HA H 4.042 0.002 1 21 78 4 ILE HB H 1.728 0.004 1 22 78 4 ILE HG12 H 1.413 0.001 1 23 78 4 ILE HG13 H 1.104 0.003 1 24 78 4 ILE HG2 H 0.808 0.001 1 25 78 4 ILE HD1 H 0.816 0.005 1 26 78 4 ILE C C 175.26 0.018 1 27 78 4 ILE CA C 60.727 0.184 1 28 78 4 ILE CB C 38.922 0.023 1 29 78 4 ILE CG1 C 27.364 0.093 1 30 78 4 ILE CG2 C 17.31 0.093 1 31 78 4 ILE CD1 C 12.731 0.04 1 32 78 4 ILE N N 124.415 0.088 1 33 79 5 ARG H H 8.249 0.002 1 34 79 5 ARG HA H 4.215 0 1 35 79 5 ARG HB2 H 1.72 0.003 1 36 79 5 ARG HB3 H 1.72 0.003 1 37 79 5 ARG HG2 H 1.563 0.002 1 38 79 5 ARG HG3 H 1.484 0.004 1 39 79 5 ARG HD2 H 3.157 0.008 1 40 79 5 ARG HD3 H 3.824 0 1 41 79 5 ARG HE H 7.327 0.001 1 42 79 5 ARG C C 175.494 0.04 1 43 79 5 ARG CA C 55.856 0.069 1 44 79 5 ARG CB C 30.774 0.072 1 45 79 5 ARG CG C 27.316 0.061 1 46 79 5 ARG CD C 43.242 0.112 1 47 79 5 ARG N N 125.999 0.08 1 48 79 5 ARG NE N 85.096 0.011 1 49 80 6 LEU H H 8.19 0.002 1 50 80 6 LEU HA H 4.292 0.009 1 51 80 6 LEU HB2 H 1.521 0.005 1 52 80 6 LEU HB3 H 1.38 0.005 1 53 80 6 LEU HG H 1.507 0.004 1 54 80 6 LEU HD1 H 0.854 0.003 1 55 80 6 LEU HD2 H 0.782 0.006 1 56 80 6 LEU C C 176.785 0.014 1 57 80 6 LEU CA C 54.82 0.071 1 58 80 6 LEU CB C 42.52 0.201 1 59 80 6 LEU CG C 26.948 0.069 1 60 80 6 LEU CD1 C 25.017 0.079 1 61 80 6 LEU CD2 C 23.337 0.061 1 62 80 6 LEU N N 124.427 0.085 1 63 81 7 PHE H H 8.244 0.003 1 64 81 7 PHE HA H 4.624 0.008 1 65 81 7 PHE HB2 H 3.162 0.002 1 66 81 7 PHE HB3 H 2.975 0.003 1 67 81 7 PHE HD1 H 7.201 0.005 3 68 81 7 PHE HD2 H 7.201 0.005 3 69 81 7 PHE HE1 H 7.295 0.009 3 70 81 7 PHE HE2 H 7.295 0.009 3 71 81 7 PHE HZ H 7.246 0.006 1 72 81 7 PHE C C 176.212 0.015 1 73 81 7 PHE CA C 57.57 0.131 1 74 81 7 PHE CB C 39.802 0.12 1 75 81 7 PHE N N 120.462 0.111 1 76 82 8 GLY H H 8.351 0.005 1 77 82 8 GLY HA2 H 4.066 0 1 78 82 8 GLY HA3 H 3.915 0 1 79 82 8 GLY C C 173.73 0.024 1 80 82 8 GLY CA C 45.415 0.031 1 81 82 8 GLY N N 110.003 0.067 1 82 83 9 ASN H H 8.325 0.002 1 83 83 9 ASN HA H 4.794 0.001 1 84 83 9 ASN HB2 H 2.822 0.001 1 85 83 9 ASN HB3 H 2.749 0.005 1 86 83 9 ASN HD21 H 6.9 0.002 1 87 83 9 ASN HD22 H 7.583 0.002 1 88 83 9 ASN C C 175.312 0.028 1 89 83 9 ASN CA C 52.996 0.075 1 90 83 9 ASN CB C 39.137 0.239 1 91 83 9 ASN N N 118.84 0.092 1 92 83 9 ASN ND2 N 112.994 0.039 1 93 84 10 SER H H 8.463 0.002 1 94 84 10 SER CA C 58.823 0.041 1 95 84 10 SER CB C 63.887 0.008 1 96 84 10 SER N N 116.555 0.075 1 97 85 11 GLY H H 8.341 0.002 1 98 85 11 GLY HA2 H 3.842 0.004 1 99 85 11 GLY HA3 H 3.885 0.002 1 100 85 11 GLY C C 172.709 0.032 1 101 85 11 GLY CA C 45.153 0.011 1 102 85 11 GLY N N 109.826 0.108 1 103 86 12 ALA H H 7.703 0.002 1 104 86 12 ALA HA H 4.447 0.006 1 105 86 12 ALA HB H 0.998 0.01 1 106 86 12 ALA C C 175.383 0.035 1 107 86 12 ALA CA C 50.523 0.093 1 108 86 12 ALA CB C 20.712 0.067 1 109 86 12 ALA N N 122.1 0.088 1 110 87 13 CYS H H 7.968 0.007 1 111 87 13 CYS HA H 4.197 0.011 1 112 87 13 CYS HB2 H 3.398 0.003 1 113 87 13 CYS HB3 H 2.119 0.002 1 114 87 13 CYS C C 178.454 0.003 1 115 87 13 CYS CA C 58.515 0.04 1 116 87 13 CYS CB C 31.6 0.07 1 117 87 13 CYS N N 121.922 0.112 1 118 88 14 SER H H 9.202 0.002 1 119 88 14 SER HA H 4.174 0.001 1 120 88 14 SER HB2 H 2.988 0.008 1 121 88 14 SER HB3 H 3.749 0.009 1 122 88 14 SER C C 173.647 0 1 123 88 14 SER CA C 62.158 0.092 1 124 88 14 SER CB C 63.401 0.111 1 125 88 14 SER N N 126.804 0.084 1 126 89 15 ALA H H 8.964 0.007 1 127 89 15 ALA HA H 4.836 0.014 1 128 89 15 ALA HB H 1.885 0.026 1 129 89 15 ALA C C 178.007 0.018 1 130 89 15 ALA CA C 53.933 0.074 1 131 89 15 ALA CB C 21.245 0.057 1 132 89 15 ALA N N 123.763 0.09 1 133 90 16 CYS H H 8.078 0.002 1 134 90 16 CYS HA H 5.032 0.006 1 135 90 16 CYS HB2 H 3.394 0.003 1 136 90 16 CYS HB3 H 3.097 0.002 1 137 90 16 CYS C C 177.164 0.014 1 138 90 16 CYS CA C 58.754 0.127 1 139 90 16 CYS CB C 31.688 0.053 1 140 90 16 CYS N N 115.099 0.096 1 141 91 17 GLY H H 7.996 0.002 1 142 91 17 GLY HA2 H 4.122 0.009 1 143 91 17 GLY HA3 H 3.847 0.007 1 144 91 17 GLY C C 173.725 0.027 1 145 91 17 GLY CA C 46.303 0.114 1 146 91 17 GLY N N 112.869 0.065 1 147 92 18 GLN H H 8.341 0.004 1 148 92 18 GLN HA H 4.575 0.006 1 149 92 18 GLN HB2 H 2.176 0.002 1 150 92 18 GLN HB3 H 2.389 0.004 1 151 92 18 GLN HG2 H 2.548 0.001 1 152 92 18 GLN HG3 H 2.516 0.003 1 153 92 18 GLN HE21 H 6.913 0.009 1 154 92 18 GLN HE22 H 6.733 0.003 1 155 92 18 GLN C C 176.015 0.013 1 156 92 18 GLN CA C 54.954 0.062 1 157 92 18 GLN CB C 30.026 0.057 1 158 92 18 GLN CG C 34.001 0.015 1 159 92 18 GLN N N 119.848 0.231 1 160 92 18 GLN NE2 N 111.285 0.057 1 161 93 19 SER H H 8.656 0.002 1 162 93 19 SER HB2 H 3.812 0 1 163 93 19 SER HB3 H 3.812 0 1 164 93 19 SER C C 173.776 0.004 1 165 93 19 SER CA C 59.491 0.072 1 166 93 19 SER CB C 63.707 0.012 1 167 93 19 SER N N 116.734 0.082 1 168 94 20 ILE H H 8.281 0.003 1 169 94 20 ILE HA H 4.342 0.002 1 170 94 20 ILE HB H 1.432 0.002 1 171 94 20 ILE HG12 H 1.276 0.001 1 172 94 20 ILE HG13 H 0.011 0.002 1 173 94 20 ILE HG2 H 0.733 0.001 1 174 94 20 ILE HD1 H 0.213 0.009 1 175 94 20 ILE CA C 58.525 0.03 1 176 94 20 ILE CB C 39.907 0.039 1 177 94 20 ILE CG1 C 27.015 0.075 1 178 94 20 ILE CG2 C 17.847 0.065 1 179 94 20 ILE CD1 C 13.615 0.053 1 180 94 20 ILE N N 126.045 0.087 1 181 95 21 PRO HA H 4.473 0.004 1 182 95 21 PRO HB2 H 2.415 0.004 1 183 95 21 PRO HB3 H 1.945 0.003 1 184 95 21 PRO HG2 H 2.126 0.003 1 185 95 21 PRO HG3 H 2.021 0 1 186 95 21 PRO HD2 H 4.003 0.007 1 187 95 21 PRO HD3 H 3.801 0.002 1 188 95 21 PRO C C 176.605 0.016 1 189 95 21 PRO CA C 62.852 0.058 1 190 95 21 PRO CB C 32.791 0.052 1 191 95 21 PRO CG C 27.585 0.052 1 192 95 21 PRO CD C 51.49 0.061 1 193 96 22 ALA H H 8.4 0.002 1 194 96 22 ALA HA H 4 0 1 195 96 22 ALA HB H 1.418 0 1 196 96 22 ALA C C 177.763 0.002 1 197 96 22 ALA CA C 54.605 0.068 1 198 96 22 ALA CB C 19.106 0.047 1 199 96 22 ALA N N 122.591 0.07 1 200 97 23 SER H H 7.796 0.002 1 201 97 23 SER HA H 4.27 0.003 1 202 97 23 SER HB2 H 3.925 0.001 1 203 97 23 SER HB3 H 3.876 0.007 1 204 97 23 SER C C 174.625 0.134 1 205 97 23 SER CA C 58.532 0.079 1 206 97 23 SER CB C 63.538 0.076 1 207 97 23 SER N N 107.288 0.102 1 208 98 24 GLU H H 7.649 0.003 1 209 98 24 GLU HA H 4.257 0.002 1 210 98 24 GLU HB2 H 2.095 0.006 1 211 98 24 GLU HB3 H 1.98 0.007 1 212 98 24 GLU HG2 H 2.393 0.003 1 213 98 24 GLU HG3 H 2.334 0.001 1 214 98 24 GLU C C 175.476 0.018 1 215 98 24 GLU CA C 56.521 0.067 1 216 98 24 GLU CB C 31.081 0.078 1 217 98 24 GLU CG C 36.711 0.023 1 218 98 24 GLU N N 124.231 0.101 1 219 99 25 LEU H H 8.25 0.003 1 220 99 25 LEU HA H 4.505 0.005 1 221 99 25 LEU HB2 H 1.809 0.006 1 222 99 25 LEU HB3 H 1.206 0.003 1 223 99 25 LEU HG H 1.755 0.002 1 224 99 25 LEU HD1 H 0.889 0.001 1 225 99 25 LEU HD2 H 0.707 0 1 226 99 25 LEU C C 176.253 0.004 1 227 99 25 LEU CA C 54.635 0.063 1 228 99 25 LEU CB C 42.967 0.063 1 229 99 25 LEU CG C 27.097 0.067 1 230 99 25 LEU CD1 C 25.51 0.049 1 231 99 25 LEU CD2 C 22.522 0.012 1 232 99 25 LEU N N 122.696 0.061 1 233 100 26 VAL H H 8.934 0.003 1 234 100 26 VAL HA H 4.903 0.006 1 235 100 26 VAL HB H 2.055 0.005 1 236 100 26 VAL HG1 H 0.743 0.003 1 237 100 26 VAL HG2 H 0.599 0.005 1 238 100 26 VAL C C 175.544 0.015 1 239 100 26 VAL CA C 58.747 0.114 1 240 100 26 VAL CB C 35.898 0.043 1 241 100 26 VAL CG1 C 23.568 0.022 1 242 100 26 VAL CG2 C 18.06 0.028 1 243 100 26 VAL N N 112.933 0.089 1 244 101 27 MET H H 8.299 0.003 1 245 101 27 MET HA H 4.676 0.005 1 246 101 27 MET HB2 H 1.15 0.004 1 247 101 27 MET HB3 H 0.426 0.001 1 248 101 27 MET HG2 H 2.122 0.005 1 249 101 27 MET HG3 H 1.895 0.002 1 250 101 27 MET HE H 1.751 0.002 1 251 101 27 MET C C 175.197 0.007 1 252 101 27 MET CA C 52.397 0.076 1 253 101 27 MET CB C 34.49 0.054 1 254 101 27 MET CG C 31.629 0.046 1 255 101 27 MET CE C 17.718 0.041 1 256 101 27 MET N N 116.964 0.075 1 257 102 28 ARG H H 8.112 0.002 1 258 102 28 ARG HA H 5.154 0.003 1 259 102 28 ARG HB2 H 1.653 0.007 1 260 102 28 ARG HB3 H 1.531 0.005 1 261 102 28 ARG HG2 H 1.444 0.005 1 262 102 28 ARG HG3 H 1.344 0.003 1 263 102 28 ARG HD2 H 3.144 0.004 1 264 102 28 ARG HD3 H 3.052 0.003 1 265 102 28 ARG C C 175.008 0.022 1 266 102 28 ARG CA C 54.85 0.095 1 267 102 28 ARG CB C 32.335 0.016 1 268 102 28 ARG CG C 28.817 0.088 1 269 102 28 ARG CD C 43.054 0.057 1 270 102 28 ARG N N 122.278 0.062 1 271 103 29 ALA H H 8.129 0.003 1 272 103 29 ALA HA H 4.599 0.002 1 273 103 29 ALA HB H 1.354 0 1 274 103 29 ALA C C 176.137 0.02 1 275 103 29 ALA CA C 52.049 0.098 1 276 103 29 ALA CB C 21.835 0.061 1 277 103 29 ALA N N 123.373 0.074 1 278 104 30 GLN H H 9.312 0.001 1 279 104 30 GLN HA H 3.802 0 1 280 104 30 GLN HB2 H 2.109 0.001 1 281 104 30 GLN HB3 H 1.737 0.003 1 282 104 30 GLN HG2 H 2.184 0.001 1 283 104 30 GLN HG3 H 2.053 0.002 1 284 104 30 GLN HE21 H 7.301 0.003 1 285 104 30 GLN HE22 H 6.774 0.003 1 286 104 30 GLN C C 175.032 0.026 1 287 104 30 GLN CA C 56.385 0.057 1 288 104 30 GLN CB C 25.801 0.106 1 289 104 30 GLN CG C 33.569 0.036 1 290 104 30 GLN N N 120.352 0.078 1 291 104 30 GLN NE2 N 110.891 0.274 1 292 105 31 GLY H H 8.493 0.001 1 293 105 31 GLY HA2 H 3.59 0.006 1 294 105 31 GLY HA3 H 4.093 0.004 1 295 105 31 GLY C C 173.414 0.046 1 296 105 31 GLY CA C 45.475 0.059 1 297 105 31 GLY N N 105.58 0.103 1 298 106 32 ASN H H 8.085 0.002 1 299 106 32 ASN HA H 4.82 0.003 1 300 106 32 ASN HB2 H 2.985 0.002 1 301 106 32 ASN HB3 H 2.383 0.007 1 302 106 32 ASN HD21 H 7.548 0.001 1 303 106 32 ASN HD22 H 6.902 0 1 304 106 32 ASN C C 174.06 0.018 1 305 106 32 ASN CA C 51.777 0.187 1 306 106 32 ASN CB C 41.604 0.161 1 307 106 32 ASN N N 120.347 0.056 1 308 106 32 ASN ND2 N 113.299 0.021 1 309 107 33 VAL H H 8.207 0.003 1 310 107 33 VAL HA H 4.774 0 1 311 107 33 VAL HB H 1.741 0.002 1 312 107 33 VAL HG1 H 0.711 0.007 2 313 107 33 VAL HG2 H 0.711 0.007 2 314 107 33 VAL C C 173.066 0.047 1 315 107 33 VAL CA C 60.576 0.051 1 316 107 33 VAL CB C 34.475 0.039 1 317 107 33 VAL CG1 C 21.184 0.041 2 318 107 33 VAL CG2 C 21.184 0.041 2 319 107 33 VAL N N 118.992 0.08 1 320 108 34 TYR H H 8.681 0.011 1 321 108 34 TYR HA H 5.93 0.016 1 322 108 34 TYR HB2 H 3.113 0.017 1 323 108 34 TYR HB3 H 2.474 0.016 1 324 108 34 TYR HD1 H 6.949 0.003 3 325 108 34 TYR HD2 H 6.949 0.003 3 326 108 34 TYR HE1 H 6.705 0.003 3 327 108 34 TYR HE2 H 6.705 0.003 3 328 108 34 TYR C C 177.709 0.003 1 329 108 34 TYR CA C 56.002 0.079 1 330 108 34 TYR CB C 42.938 0.075 1 331 108 34 TYR N N 121.397 0.083 1 332 109 35 HIS H H 8.681 0.002 1 333 109 35 HIS HA H 4.757 0.018 1 334 109 35 HIS HB2 H 3.573 0.003 1 335 109 35 HIS HB3 H 3.641 0 1 336 109 35 HIS HD2 H 7.759 0.008 1 337 109 35 HIS HE1 H 7.335 0.009 1 338 109 35 HIS C C 178.297 0.003 1 339 109 35 HIS CA C 59.269 0.072 1 340 109 35 HIS CB C 31.439 0.05 1 341 109 35 HIS N N 120.399 0.094 1 342 109 35 HIS ND1 N 169.952 0.049 1 343 109 35 HIS NE2 N 222.995 0 1 344 110 36 LEU H H 8.924 0.001 1 345 110 36 LEU HA H 3.882 0.002 1 346 110 36 LEU HB2 H 1.739 0.003 1 347 110 36 LEU HB3 H 1.641 0.001 1 348 110 36 LEU HG H 1.802 0.001 1 349 110 36 LEU HD1 H 0.927 0 1 350 110 36 LEU HD2 H 0.829 0 1 351 110 36 LEU C C 180.956 0.033 1 352 110 36 LEU CA C 60.072 0.068 1 353 110 36 LEU CB C 40.482 0.031 1 354 110 36 LEU CG C 27.928 0.01 1 355 110 36 LEU CD1 C 25.12 0.057 1 356 110 36 LEU CD2 C 24.151 0.028 1 357 110 36 LEU N N 124.629 0.067 1 358 111 37 LYS H H 8.586 0.002 1 359 111 37 LYS HA H 3.996 0.002 1 360 111 37 LYS HB2 H 1.852 0.008 1 361 111 37 LYS HB3 H 1.831 0.005 1 362 111 37 LYS HG2 H 1.607 0.002 1 363 111 37 LYS HG3 H 1.356 0.002 1 364 111 37 LYS HD2 H 1.687 0 1 365 111 37 LYS HD3 H 1.585 0.004 1 366 111 37 LYS HE2 H 2.753 0 1 367 111 37 LYS HE3 H 2.625 0.001 1 368 111 37 LYS C C 176.711 0.015 1 369 111 37 LYS CA C 57.937 0.063 1 370 111 37 LYS CB C 31.709 0.037 1 371 111 37 LYS CG C 25.241 0.033 1 372 111 37 LYS CD C 29.347 0.117 1 373 111 37 LYS CE C 41.813 0.075 1 374 111 37 LYS N N 112.542 0.063 1 375 112 38 CYS H H 7.439 0.004 1 376 112 38 CYS HA H 4.392 0.003 1 377 112 38 CYS HB2 H 3.488 0.005 1 378 112 38 CYS HB3 H 3.154 0.002 1 379 112 38 CYS C C 173.923 0.038 1 380 112 38 CYS CA C 60.255 0.033 1 381 112 38 CYS CB C 31.434 0.063 1 382 112 38 CYS N N 117.897 0.065 1 383 113 39 PHE H H 7.467 0.002 1 384 113 39 PHE HA H 4.081 0.005 1 385 113 39 PHE HB2 H 3.39 0.001 1 386 113 39 PHE HB3 H 2.347 0.004 1 387 113 39 PHE HD1 H 6.57 0.011 3 388 113 39 PHE HD2 H 6.57 0.011 3 389 113 39 PHE HE1 H 6.214 0.005 3 390 113 39 PHE HE2 H 6.214 0.005 3 391 113 39 PHE HZ H 5.506 0.01 1 392 113 39 PHE C C 172.777 0.039 1 393 113 39 PHE CA C 57.131 0.109 1 394 113 39 PHE CB C 36.809 0.137 1 395 113 39 PHE N N 126.15 0.078 1 396 114 40 THR H H 6.895 0.004 1 397 114 40 THR HA H 4.577 0.002 1 398 114 40 THR HB H 3.432 0.002 1 399 114 40 THR HG2 H 0.986 0 1 400 114 40 THR C C 172.592 0.056 1 401 114 40 THR CA C 57.922 0.098 1 402 114 40 THR CB C 72.187 0.026 1 403 114 40 THR CG2 C 21.366 0 1 404 114 40 THR N N 112.302 0.115 1 405 115 41 CYS H H 7.981 0.001 1 406 115 41 CYS HA H 3.79 0.026 1 407 115 41 CYS HB2 H 3.504 0.006 1 408 115 41 CYS HB3 H 2.718 0.002 1 409 115 41 CYS C C 177.309 0.008 1 410 115 41 CYS CA C 59.284 0.081 1 411 115 41 CYS CB C 31.621 0.067 1 412 115 41 CYS N N 121.388 0.063 1 413 116 42 SER H H 9.064 0.002 1 414 116 42 SER HA H 4.066 0 1 415 116 42 SER HB2 H 3.882 0.001 1 416 116 42 SER HB3 H 3.715 0 1 417 116 42 SER C C 174.522 0.075 1 418 116 42 SER CA C 61.507 0.118 1 419 116 42 SER CB C 63.619 0.143 1 420 116 42 SER N N 127.333 0.096 1 421 117 43 THR H H 8.939 0.002 1 422 117 43 THR HA H 4.384 0.001 1 423 117 43 THR HB H 4.147 0.001 1 424 117 43 THR HG2 H 1.231 0.006 1 425 117 43 THR C C 174.713 0 1 426 117 43 THR CA C 65.378 0.111 1 427 117 43 THR CB C 69.656 0.094 1 428 117 43 THR CG2 C 22.257 0.103 1 429 117 43 THR N N 121.02 0.066 1 430 118 44 CYS H H 8.18 0.003 1 431 118 44 CYS HA H 4.348 0.285 1 432 118 44 CYS HB2 H 3.309 0.007 1 433 118 44 CYS HB3 H 3.135 0.008 1 434 118 44 CYS C C 176.041 0.016 1 435 118 44 CYS CA C 59.487 0.064 1 436 118 44 CYS CB C 29.824 0.14 1 437 118 44 CYS N N 120.215 0.063 1 438 119 45 ARG H H 7.545 0.002 1 439 119 45 ARG HA H 4.111 0.004 1 440 119 45 ARG HB2 H 2.185 0 4 441 119 45 ARG HB3 H 2.021 0 4 442 119 45 ARG HG2 H 2.182 0.001 4 443 119 45 ARG HG3 H 2.031 0.002 4 444 119 45 ARG HD2 H 3.166 0.003 1 445 119 45 ARG HD3 H 3.089 0.002 1 446 119 45 ARG HE H 7.062 0.004 1 447 119 45 ARG C C 174.91 0.03 1 448 119 45 ARG CA C 57.573 0.072 1 449 119 45 ARG CB C 26.358 0.049 4 450 119 45 ARG CG C 26.319 0.023 4 451 119 45 ARG CD C 42.641 0.089 1 452 119 45 ARG N N 114.664 0.097 1 453 119 45 ARG NE N 84.907 0.023 1 454 120 46 ASN H H 8.232 0.004 1 455 120 46 ASN HA H 4.752 0.004 1 456 120 46 ASN HB2 H 2.641 0.002 1 457 120 46 ASN HB3 H 3.066 0.003 1 458 120 46 ASN HD21 H 7.551 0.002 1 459 120 46 ASN HD22 H 6.902 0 1 460 120 46 ASN C C 175.95 0.016 1 461 120 46 ASN CA C 53.504 0.077 1 462 120 46 ASN CB C 39.298 0.173 1 463 120 46 ASN N N 118.962 0.126 1 464 120 46 ASN ND2 N 113.333 0.023 1 465 121 47 ARG H H 8.603 0.002 1 466 121 47 ARG HA H 3.985 0.004 1 467 121 47 ARG HB2 H 1.721 0.005 1 468 121 47 ARG HB3 H 1.721 0.005 1 469 121 47 ARG HG2 H 1.735 0.001 1 470 121 47 ARG HG3 H 1.551 0.003 1 471 121 47 ARG HD2 H 3.138 0.003 1 472 121 47 ARG HD3 H 3.138 0.003 1 473 121 47 ARG HE H 7.26 0 1 474 121 47 ARG C C 175.638 0.02 1 475 121 47 ARG CA C 57.184 0.176 1 476 121 47 ARG CB C 30.567 0.102 1 477 121 47 ARG CG C 27.715 0.102 1 478 121 47 ARG CD C 43.444 0.059 1 479 121 47 ARG N N 122.104 0.1 1 480 121 47 ARG NE N 84.725 0 1 481 122 48 LEU H H 8.094 0.002 1 482 122 48 LEU HA H 4.529 0.002 1 483 122 48 LEU HB2 H 1.524 0.002 1 484 122 48 LEU HB3 H 0.704 0.001 1 485 122 48 LEU HG H 1.172 0.006 1 486 122 48 LEU HD1 H -0.269 0.004 1 487 122 48 LEU HD2 H 0.723 0.008 1 488 122 48 LEU C C 175.345 0.064 1 489 122 48 LEU CA C 53.827 0.069 1 490 122 48 LEU CB C 41.572 0.105 1 491 122 48 LEU CG C 26.776 0.159 1 492 122 48 LEU CD1 C 25.577 0.073 1 493 122 48 LEU CD2 C 23.627 0.078 1 494 122 48 LEU N N 127.225 0.073 1 495 123 49 VAL H H 8.416 0.003 1 496 123 49 VAL HA H 4.475 0.002 1 497 123 49 VAL HB H 2.223 0.001 1 498 123 49 VAL HG1 H 0.871 0 1 499 123 49 VAL HG2 H 0.864 0.002 1 500 123 49 VAL C C 173.19 0 1 501 123 49 VAL CA C 59.031 0.057 1 502 123 49 VAL CB C 31.454 0.048 1 503 123 49 VAL CG1 C 20.92 0.016 1 504 123 49 VAL CG2 C 19.404 0.049 1 505 123 49 VAL N N 121.03 0.064 1 506 124 50 PRO HA H 3.64 0.006 1 507 124 50 PRO HB2 H 1.317 0.007 1 508 124 50 PRO HB3 H 1.155 0.01 1 509 124 50 PRO HG2 H 2.066 0.007 1 510 124 50 PRO HG3 H 2.031 0.001 1 511 124 50 PRO HD2 H 3.765 0.001 1 512 124 50 PRO HD3 H 3.553 0 1 513 124 50 PRO C C 177.425 0.005 1 514 124 50 PRO CA C 64.032 0.032 1 515 124 50 PRO CB C 31.235 0.047 1 516 124 50 PRO CG C 28.349 0.122 1 517 124 50 PRO CD C 50.558 0.078 1 518 125 51 GLY H H 8.574 0.002 1 519 125 51 GLY HA2 H 3.425 0.01 1 520 125 51 GLY HA3 H 4.424 0.001 1 521 125 51 GLY C C 174.384 0.043 1 522 125 51 GLY CA C 45.103 0.091 1 523 125 51 GLY N N 113.12 0.097 1 524 126 52 ASP H H 8.476 0.002 1 525 126 52 ASP HA H 4.723 0.006 1 526 126 52 ASP HB2 H 2.96 0.005 1 527 126 52 ASP HB3 H 2.655 0.007 1 528 126 52 ASP C C 176.558 0.018 1 529 126 52 ASP CA C 54.324 0.144 1 530 126 52 ASP CB C 41.602 0.107 1 531 126 52 ASP N N 122.488 0.096 1 532 127 53 ARG H H 8.697 0.001 1 533 127 53 ARG HA H 5.047 0.002 1 534 127 53 ARG HB2 H 1.675 0.004 1 535 127 53 ARG HB3 H 1.675 0.004 1 536 127 53 ARG HG2 H 1.612 0.001 1 537 127 53 ARG HG3 H 1.435 0.005 1 538 127 53 ARG HD2 H 3.179 0.005 1 539 127 53 ARG HD3 H 3.087 0.002 1 540 127 53 ARG HE H 7.336 0 1 541 127 53 ARG C C 175.671 0.029 1 542 127 53 ARG CA C 55.559 0.129 1 543 127 53 ARG CB C 30.862 0.081 1 544 127 53 ARG CG C 27.508 0.074 1 545 127 53 ARG CD C 42.805 0.077 1 546 127 53 ARG N N 122.074 0.082 1 547 127 53 ARG NE N 84.377 0 1 548 128 54 PHE H H 8.869 0.004 1 549 128 54 PHE HA H 5.194 0.004 1 550 128 54 PHE HB2 H 2.818 0.007 1 551 128 54 PHE HB3 H 2.947 0.001 1 552 128 54 PHE HD1 H 6.999 0.005 3 553 128 54 PHE HD2 H 6.999 0.005 3 554 128 54 PHE HE1 H 6.948 0.005 3 555 128 54 PHE HE2 H 6.948 0.005 3 556 128 54 PHE HZ H 7.295 0.003 1 557 128 54 PHE C C 171.304 0.065 1 558 128 54 PHE CA C 55.427 0.094 1 559 128 54 PHE CB C 43.513 0.114 1 560 128 54 PHE N N 120.179 0.074 1 561 129 55 HIS H H 9.292 0.002 1 562 129 55 HIS HA H 4.681 0.008 1 563 129 55 HIS HB2 H 2.959 0.004 1 564 129 55 HIS HB3 H 2.783 0.004 1 565 129 55 HIS HD2 H 6.525 0.003 1 566 129 55 HIS HE1 H 7.505 0.002 1 567 129 55 HIS C C 173.764 0.029 1 568 129 55 HIS CA C 54.81 0.081 1 569 129 55 HIS CB C 34.983 0.045 1 570 129 55 HIS N N 118.586 0.096 1 571 130 56 TYR H H 8.865 0.003 1 572 130 56 TYR HA H 5.719 0.007 1 573 130 56 TYR HB2 H 3.119 0.003 1 574 130 56 TYR HB3 H 2.779 0.004 1 575 130 56 TYR HD1 H 7.021 0.004 3 576 130 56 TYR HD2 H 7.021 0.004 3 577 130 56 TYR HE1 H 6.789 0.002 3 578 130 56 TYR HE2 H 6.789 0.002 3 579 130 56 TYR C C 174.625 0.031 1 580 130 56 TYR CA C 56.182 0.121 1 581 130 56 TYR CB C 40.279 0.052 1 582 130 56 TYR N N 125.995 0.075 1 583 131 57 ILE H H 8.889 0.002 1 584 131 57 ILE HA H 4.323 0.001 1 585 131 57 ILE HB H 1.848 0.001 1 586 131 57 ILE HG12 H 1.469 0.001 1 587 131 57 ILE HG13 H 1.195 0.002 1 588 131 57 ILE HG2 H 0.842 0.002 1 589 131 57 ILE HD1 H 0.769 0 1 590 131 57 ILE C C 175.516 0.021 1 591 131 57 ILE CA C 59.727 0.08 1 592 131 57 ILE CB C 41.17 0.055 1 593 131 57 ILE CG1 C 27.375 0.036 1 594 131 57 ILE CG2 C 17.2 0.088 1 595 131 57 ILE CD1 C 13.645 0.197 1 596 131 57 ILE N N 126.61 0.055 1 597 132 58 ASN H H 9.375 0.002 1 598 132 58 ASN HA H 4.361 0.006 1 599 132 58 ASN HB2 H 3.146 0.01 1 600 132 58 ASN HB3 H 2.786 0.005 1 601 132 58 ASN HD21 H 7.632 0.001 1 602 132 58 ASN HD22 H 6.888 0.003 1 603 132 58 ASN C C 175.421 0.023 1 604 132 58 ASN CA C 53.933 0.171 1 605 132 58 ASN CB C 37.34 0.238 1 606 132 58 ASN N N 126.614 0.068 1 607 132 58 ASN ND2 N 112.276 0.185 1 608 133 59 GLY H H 7.417 0.003 1 609 133 59 GLY HA2 H 3.544 0.006 1 610 133 59 GLY HA3 H 4.201 0.005 1 611 133 59 GLY C C 173.969 0.026 1 612 133 59 GLY CA C 45.395 0.054 1 613 133 59 GLY N N 102.667 0.07 1 614 134 60 SER H H 7.639 0.003 1 615 134 60 SER HA H 4.743 0.007 1 616 134 60 SER HB2 H 3.726 0.004 1 617 134 60 SER HB3 H 3.424 0.008 1 618 134 60 SER C C 170.825 0.071 1 619 134 60 SER CA C 57.754 0.089 1 620 134 60 SER CB C 66.06 0.106 1 621 134 60 SER N N 117.123 0.084 1 622 135 61 LEU H H 8.236 0.003 1 623 135 61 LEU HA H 5.214 0.001 1 624 135 61 LEU HB2 H 1.784 0.003 1 625 135 61 LEU HB3 H 0.702 0.004 1 626 135 61 LEU HG H 1.546 0.006 1 627 135 61 LEU HD1 H 0.016 0.001 1 628 135 61 LEU HD2 H 0.568 0.002 1 629 135 61 LEU C C 177.735 0.007 1 630 135 61 LEU CA C 53.429 0.06 1 631 135 61 LEU CB C 44.685 0.058 1 632 135 61 LEU CG C 26.731 0.11 1 633 135 61 LEU CD1 C 25.756 0.043 1 634 135 61 LEU CD2 C 24.583 0.068 1 635 135 61 LEU N N 122.242 0.06 1 636 136 62 PHE H H 9.221 0.003 1 637 136 62 PHE HA H 5.99 0.014 1 638 136 62 PHE HB2 H 3.258 0.017 1 639 136 62 PHE HB3 H 2.596 0.003 1 640 136 62 PHE HD1 H 7.089 0.007 3 641 136 62 PHE HD2 H 7.089 0.007 3 642 136 62 PHE HE1 H 7.256 0.003 3 643 136 62 PHE HE2 H 7.256 0.003 3 644 136 62 PHE HZ H 7.22 0.001 1 645 136 62 PHE C C 175.971 0.03 1 646 136 62 PHE CA C 56.904 0.071 1 647 136 62 PHE CB C 44.329 0.07 1 648 136 62 PHE N N 118.689 0.063 1 649 137 63 CYS H H 9.716 0.002 1 650 137 63 CYS HA H 4.966 0.003 1 651 137 63 CYS HB2 H 3.663 0.001 1 652 137 63 CYS HB3 H 2.987 0.006 1 653 137 63 CYS C C 175.03 0.019 1 654 137 63 CYS CA C 57.553 0.057 1 655 137 63 CYS CB C 30.225 0.045 1 656 137 63 CYS N N 121.328 0.087 1 657 138 64 GLU H H 8.476 0.003 1 658 138 64 GLU HA H 4.143 0.008 1 659 138 64 GLU HB2 H 2.157 0.005 1 660 138 64 GLU HB3 H 1.909 0.001 1 661 138 64 GLU HG2 H 2.28 0.001 1 662 138 64 GLU HG3 H 2.156 0.001 1 663 138 64 GLU C C 178.535 0.003 1 664 138 64 GLU CA C 59.569 0.063 1 665 138 64 GLU CB C 29.895 0.108 1 666 138 64 GLU CG C 35.239 0.06 1 667 138 64 GLU N N 118.055 0.084 1 668 139 65 HIS H H 8.365 0.005 1 669 139 65 HIS HA H 4.43 0.002 1 670 139 65 HIS HB2 H 3.294 0.004 1 671 139 65 HIS HB3 H 3.294 0.004 1 672 139 65 HIS HD2 H 7.285 0.008 1 673 139 65 HIS HE1 H 8.389 0.002 1 674 139 65 HIS C C 175.584 0.019 1 675 139 65 HIS CA C 58.13 0.089 1 676 139 65 HIS CB C 28.946 0.07 1 677 139 65 HIS N N 117.19 0.106 1 678 139 65 HIS ND1 N 174.788 0 1 679 140 66 ASP H H 8.082 0.002 1 680 140 66 ASP HA H 4.956 0.008 1 681 140 66 ASP HB2 H 3.161 0.005 1 682 140 66 ASP HB3 H 3.082 0 1 683 140 66 ASP C C 174.258 0.031 1 684 140 66 ASP CA C 54.319 0.056 1 685 140 66 ASP CB C 42.317 0.027 1 686 140 66 ASP N N 118.373 0.071 1 687 141 67 ARG H H 7.12 0.003 1 688 141 67 ARG HA H 3.616 0.003 1 689 141 67 ARG HB2 H 1.438 0.001 1 690 141 67 ARG HB3 H 1.281 0.002 1 691 141 67 ARG HG2 H 1.219 0.008 1 692 141 67 ARG HG3 H 0.67 0.002 1 693 141 67 ARG HD2 H 2.624 0.002 1 694 141 67 ARG HD3 H 2.518 0.002 1 695 141 67 ARG HE H 6.881 0 1 696 141 67 ARG C C 173.939 0 1 697 141 67 ARG CA C 54.722 0.03 1 698 141 67 ARG CB C 29.423 0.017 1 699 141 67 ARG CG C 25.701 0.036 1 700 141 67 ARG CD C 43.259 0.041 1 701 141 67 ARG N N 121.88 0.06 1 702 141 67 ARG NE N 84.759 0 1 703 142 68 PRO HA H 4.25 0.005 1 704 142 68 PRO HB2 H 1.808 0.002 1 705 142 68 PRO HB3 H 1.642 0.001 1 706 142 68 PRO HG2 H 1.447 0.006 1 707 142 68 PRO HG3 H 1.154 0.004 1 708 142 68 PRO HD2 H 2.63 0.002 1 709 142 68 PRO HD3 H 2.544 0.005 1 710 142 68 PRO C C 176.688 0.011 1 711 142 68 PRO CA C 62.699 0.04 1 712 142 68 PRO CB C 31.249 0.03 1 713 142 68 PRO CG C 27.476 0.034 1 714 142 68 PRO CD C 50 0.071 1 715 143 69 THR H H 8.015 0.002 1 716 143 69 THR HA H 3.924 0.005 1 717 143 69 THR HB H 4.109 0.004 1 718 143 69 THR HG2 H 1.137 0.003 1 719 143 69 THR C C 174.89 0.042 1 720 143 69 THR CA C 63.099 0.092 1 721 143 69 THR CB C 69.197 0.107 1 722 143 69 THR CG2 C 21.794 0.195 1 723 143 69 THR N N 115.472 0.101 1 724 144 70 ALA H H 8.13 0.002 1 725 144 70 ALA HA H 4.2 0.004 1 726 144 70 ALA HB H 1.283 0.003 1 727 144 70 ALA C C 177.656 0.043 1 728 144 70 ALA CA C 52.807 0.072 1 729 144 70 ALA CB C 19.005 0.034 1 730 144 70 ALA N N 124.502 0.083 1 731 145 71 LEU H H 7.897 0.003 1 732 145 71 LEU HA H 4.276 0.003 1 733 145 71 LEU HB2 H 1.524 0.002 1 734 145 71 LEU HB3 H 1.524 0.002 1 735 145 71 LEU HG H 1.507 0.004 1 736 145 71 LEU HD1 H 0.829 0 1 737 145 71 LEU HD2 H 0.804 0.021 1 738 145 71 LEU C C 177.574 0.021 1 739 145 71 LEU CA C 55.067 0.116 1 740 145 71 LEU CB C 42.231 0.126 1 741 145 71 LEU CG C 26.973 0.075 1 742 145 71 LEU CD1 C 25.029 0.055 1 743 145 71 LEU CD2 C 23.321 0.038 1 744 145 71 LEU N N 119.506 0.065 1 745 146 72 ILE H H 7.842 0.002 1 746 146 72 ILE HA H 4.055 0.002 1 747 146 72 ILE HB H 1.793 0.002 1 748 146 72 ILE HG12 H 1.395 0.009 1 749 146 72 ILE HG13 H 1.086 0.005 1 750 146 72 ILE HG2 H 0.824 0.018 1 751 146 72 ILE HD1 H 0.76 0.031 1 752 146 72 ILE C C 176.259 0.015 1 753 146 72 ILE CA C 61.486 0.102 1 754 146 72 ILE CB C 38.629 0.07 1 755 146 72 ILE CG1 C 27.378 0.041 1 756 146 72 ILE CG2 C 17.317 0.029 1 757 146 72 ILE CD1 C 13.008 0.073 1 758 146 72 ILE N N 120.683 0.066 1 759 147 73 ASN H H 8.517 0.001 1 760 147 73 ASN HA H 4.652 0 1 761 147 73 ASN HB2 H 2.876 0.008 1 762 147 73 ASN HB3 H 2.762 0.006 1 763 147 73 ASN C C 175.776 0.005 1 764 147 73 ASN CA C 53.563 0.155 1 765 147 73 ASN CB C 38.453 0.243 1 766 147 73 ASN N N 122.038 0.093 1 767 901 74 GLY H H 8.343 0.002 1 768 901 74 GLY C C 174.754 0 1 769 901 74 GLY CA C 45.641 0 1 770 901 74 GLY N N 108.944 0.077 1 771 902 75 GLY H H 8.196 0.002 1 772 902 75 GLY HA2 H 4.035 0.001 1 773 902 75 GLY CA C 45.359 0.04 1 774 902 75 GLY N N 108.524 0.105 1 775 903 76 SER H H 8.354 0.002 1 776 903 76 SER HA H 4.403 0.007 1 777 903 76 SER HB2 H 3.823 0.005 1 778 903 76 SER CA C 58.602 0.097 1 779 903 76 SER CB C 63.762 0.154 1 780 903 76 SER N N 115.821 0.122 1 781 904 77 GLY H H 8.558 0.002 1 782 904 77 GLY HA2 H 3.998 0 1 783 904 77 GLY C C 174.889 0.036 1 784 904 77 GLY CA C 45.594 0.009 1 785 904 77 GLY N N 110.847 0.067 1 786 905 78 GLY H H 8.307 0.002 1 787 905 78 GLY HA2 H 4.077 0 1 788 905 78 GLY HA3 H 3.794 0 1 789 905 78 GLY C C 174.452 0.016 1 790 905 78 GLY CA C 45.549 0.009 1 791 905 78 GLY N N 108.922 0.076 1 792 906 79 SER H H 8.362 0.004 1 793 906 79 SER HA H 4.552 0.002 1 794 906 79 SER HB2 H 3.894 0.002 1 795 906 79 SER HB3 H 3.948 0.003 1 796 906 79 SER C C 175.108 0 1 797 906 79 SER CA C 58.647 0.147 1 798 906 79 SER CB C 64.091 0.153 1 799 906 79 SER N N 115.224 0.04 1 800 907 80 GLY H H 8.437 0.002 1 801 907 80 GLY HA2 H 3.585 0.001 1 802 907 80 GLY HA3 H 3.447 0.005 1 803 907 80 GLY C C 173.335 0.042 1 804 907 80 GLY CA C 45.01 0.019 1 805 907 80 GLY N N 110.875 0.084 1 806 908 81 SER H H 8.068 0.002 1 807 908 81 SER HA H 4.524 0.006 1 808 908 81 SER HB2 H 3.422 0.01 1 809 908 81 SER HB3 H 2.689 0.007 1 810 908 81 SER C C 171.471 0.038 1 811 908 81 SER CA C 56.983 0.103 1 812 908 81 SER CB C 65.191 0.072 1 813 908 81 SER N N 116.652 0.088 1 814 404 82 ILE H H 8.349 0.003 1 815 404 82 ILE HA H 4.526 0.003 1 816 404 82 ILE HB H 1.789 0.001 1 817 404 82 ILE HG12 H 1.444 0.001 1 818 404 82 ILE HG13 H 1.184 0.005 1 819 404 82 ILE HG2 H 0.827 0 1 820 404 82 ILE HD1 H 0.741 0.001 1 821 404 82 ILE C C 177.298 0.005 1 822 404 82 ILE CA C 58.93 0.1 1 823 404 82 ILE CB C 37.995 0.059 1 824 404 82 ILE CG1 C 27.118 0.082 1 825 404 82 ILE CG2 C 17.38 0.061 1 826 404 82 ILE CD1 C 11.049 0.018 1 827 404 82 ILE N N 121.521 0.072 1 828 405 83 ALA H H 9.651 0.003 1 829 405 83 ALA HA H 4.471 0.003 1 830 405 83 ALA HB H 1.328 0.001 1 831 405 83 ALA CA C 50.818 0.075 1 832 405 83 ALA CB C 17.047 0.027 1 833 405 83 ALA N N 133.214 0.079 1 834 406 84 PRO HA H 4.587 0.003 1 835 406 84 PRO HB2 H 2.41 0.003 1 836 406 84 PRO HB3 H 2.258 0.004 1 837 406 84 PRO HG2 H 2.212 0.002 1 838 406 84 PRO HG3 H 1.74 0.001 1 839 406 84 PRO HD2 H 3.817 0.003 1 840 406 84 PRO HD3 H 3.182 0.001 1 841 406 84 PRO C C 174.175 0.017 1 842 406 84 PRO CA C 61.942 0.06 1 843 406 84 PRO CB C 32.989 0.089 1 844 406 84 PRO CG C 26.331 0.025 1 845 406 84 PRO CD C 50.573 0.046 1 846 407 85 PHE H H 7.899 0.002 1 847 407 85 PHE HA H 4.504 0.013 1 848 407 85 PHE HB2 H 3.171 0.001 1 849 407 85 PHE HB3 H 2.847 0 1 850 407 85 PHE HD1 H 7.384 0.008 3 851 407 85 PHE HD2 H 7.384 0.008 3 852 407 85 PHE HE1 H 7.277 0.003 3 853 407 85 PHE HE2 H 7.277 0.003 3 854 407 85 PHE HZ H 7.354 0.001 1 855 407 85 PHE C C 174.954 0 1 856 407 85 PHE CA C 57.263 0.065 1 857 407 85 PHE CB C 38.318 0.063 1 858 407 85 PHE N N 113.077 0.099 1 859 408 86 PRO HA H 4.753 0 1 860 408 86 PRO HB2 H 2.084 0.006 1 861 408 86 PRO HB3 H 1.844 0.001 1 862 408 86 PRO HG2 H 2.093 0.001 1 863 408 86 PRO HG3 H 1.989 0.001 1 864 408 86 PRO HD2 H 3.777 0.006 1 865 408 86 PRO HD3 H 3.725 0.003 1 866 408 86 PRO C C 175.865 0.018 1 867 408 86 PRO CA C 62.926 0.024 1 868 408 86 PRO CB C 33.457 0.039 1 869 408 86 PRO CG C 27.422 0.026 1 870 408 86 PRO CD C 50.676 0.049 1 871 409 87 GLU H H 8.813 0.002 1 872 409 87 GLU HA H 4.723 0.002 1 873 409 87 GLU HB2 H 2.073 0.004 1 874 409 87 GLU HB3 H 1.923 0.003 1 875 409 87 GLU HG2 H 2.301 0.002 1 876 409 87 GLU HG3 H 2.135 0.001 1 877 409 87 GLU C C 174.291 0.025 1 878 409 87 GLU CA C 54.18 0.126 1 879 409 87 GLU CB C 34.429 0.083 1 880 409 87 GLU CG C 35.862 0.069 1 881 409 87 GLU N N 119.349 0.065 1 882 410 88 ALA H H 8.562 0.001 1 883 410 88 ALA HA H 4.331 0.001 1 884 410 88 ALA HB H 1.352 0.003 1 885 410 88 ALA C C 178.181 0.004 1 886 410 88 ALA CA C 52.241 0.13 1 887 410 88 ALA CB C 19.102 0.09 1 888 410 88 ALA N N 124.017 0.085 1 889 411 89 ALA H H 8.475 0.001 1 890 411 89 ALA HA H 3.929 0.003 1 891 411 89 ALA HB H 1.357 0.001 1 892 411 89 ALA C C 178.042 0.03 1 893 411 89 ALA CA C 54.247 0.082 1 894 411 89 ALA CB C 18.73 0.054 1 895 411 89 ALA N N 124.837 0.076 1 896 412 90 LEU H H 8.075 0.002 1 897 412 90 LEU HA H 4.708 0.001 1 898 412 90 LEU HB2 H 1.584 0.005 1 899 412 90 LEU HB3 H 1.487 0.009 1 900 412 90 LEU HG H 1.552 0.001 1 901 412 90 LEU HD1 H 0.88 0.002 1 902 412 90 LEU HD2 H 0.865 0 1 903 412 90 LEU C C 174.281 0 1 904 412 90 LEU CA C 52.13 0.063 1 905 412 90 LEU CB C 42.645 0.034 1 906 412 90 LEU CG C 27.088 0.043 1 907 412 90 LEU CD1 C 24.933 0.099 1 908 412 90 LEU CD2 C 24.149 0.076 1 909 412 90 LEU N N 119.893 0.077 1 910 413 91 PRO HA H 4.453 0.005 1 911 413 91 PRO HB2 H 2.277 0.004 1 912 413 91 PRO HB3 H 1.915 0.001 1 913 413 91 PRO HG2 H 1.987 0.002 1 914 413 91 PRO HG3 H 1.987 0.002 1 915 413 91 PRO HD2 H 3.746 0.007 1 916 413 91 PRO HD3 H 3.616 0.003 1 917 413 91 PRO C C 177.094 0.015 1 918 413 91 PRO CA C 63.001 0.044 1 919 413 91 PRO CB C 32.179 0.044 1 920 413 91 PRO CG C 27.35 0.025 1 921 413 91 PRO CD C 50.607 0.082 1 922 414 92 THR H H 8.177 0.002 1 923 414 92 THR HA H 4.294 0.009 1 924 414 92 THR HB H 4.174 0.004 1 925 414 92 THR HG2 H 1.166 0 1 926 414 92 THR C C 174.48 0.026 1 927 414 92 THR CA C 61.757 0.081 1 928 414 92 THR CB C 69.712 0.084 1 929 414 92 THR CG2 C 21.394 0.098 1 930 414 92 THR N N 114.256 0.091 1 931 415 93 SER H H 8.193 0.002 1 932 415 93 SER HA H 4.424 0.007 1 933 415 93 SER HB2 H 3.788 0 1 934 415 93 SER HB3 H 3.808 0 1 935 415 93 SER C C 173.689 0.043 1 936 415 93 SER CA C 58.072 0.04 1 937 415 93 SER CB C 63.852 0.075 1 938 415 93 SER N N 117.918 0.066 1 939 416 94 HIS H H 8.373 0.006 1 940 416 94 HIS HA H 4.942 0 1 941 416 94 HIS HB2 H 3.187 0.003 1 942 416 94 HIS HB3 H 3.072 0.001 1 943 416 94 HIS HD2 H 7.162 0.01 1 944 416 94 HIS HE1 H 8.244 0.01 1 945 416 94 HIS C C 172.547 0 1 946 416 94 HIS CA C 53.702 0.079 1 947 416 94 HIS CB C 29.462 0.07 1 948 416 94 HIS N N 121.537 0.081 1 949 416 94 HIS ND1 N 178.084 0.059 1 950 416 94 HIS NE2 N 222.92 0 1 951 417 95 PRO HA H 4.421 0.002 1 952 417 95 PRO HB2 H 2.284 0.005 1 953 417 95 PRO HB3 H 1.966 0.001 1 954 417 95 PRO HG2 H 2.009 0 1 955 417 95 PRO HG3 H 1.967 0.001 1 956 417 95 PRO HD2 H 3.742 0.001 1 957 417 95 PRO HD3 H 3.537 0.008 1 958 417 95 PRO C C 176.06 0.014 1 959 417 95 PRO CA C 63.448 0.036 1 960 417 95 PRO CB C 32.159 0.059 1 961 417 95 PRO CG C 27.355 0.014 1 962 417 95 PRO CD C 50.761 0.038 1 963 418 96 LYS H H 8.057 0.003 1 964 418 96 LYS HA H 4.139 0.001 1 965 418 96 LYS HB2 H 1.814 0.001 1 966 418 96 LYS HB3 H 1.718 0 1 967 418 96 LYS HG2 H 1.433 0 1 968 418 96 LYS HG3 H 1.362 0.003 1 969 418 96 LYS HD2 H 1.687 0 1 970 418 96 LYS HD3 H 1.687 0 1 971 418 96 LYS HE2 H 2.999 0 1 972 418 96 LYS HE3 H 2.963 0.001 1 973 418 96 LYS C C 181.444 0 1 974 418 96 LYS CA C 57.843 0.118 1 975 418 96 LYS CB C 33.638 0.056 1 976 418 96 LYS CG C 24.845 0.085 1 977 418 96 LYS CD C 29.08 0.015 1 978 418 96 LYS CE C 41.984 0.067 1 979 418 96 LYS N N 127.147 0.079 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 440 '441,442,443' '449,450' stop_ save_