data_19053 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of FimA wt ; _BMRB_accession_number 19053 _BMRB_flat_file_name bmr19053.str _Entry_type original _Submission_date 2013-02-24 _Accession_date 2013-02-24 _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 Walczak Michal J. . 2 Puorger Chasper . . 3 Glockshuber Rudi . . 4 Wider Gerhard . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 454 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-07 update BMRB 'update entry citation' 2013-11-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Intramolecular Donor Strand Complementation in the E. coli Type 1 Pilus Subunit FimA Explains the Existence of FimA Monomers As Off-Pathway Products of Pilus Assembly That Inhibit Host Cell Apoptosis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24184277 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Walczak Michal J. . 2 Puorger Chasper . . 3 Glockshuber Rudi . . 4 Wider Gerhard . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 426 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 542 _Page_last 549 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'FimA wt' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'FimA wt' $FimA_wt 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_FimA_wt _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FimA_wt _Molecular_mass 15835.380 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 159 _Mol_residue_sequence ; AATTVNGGTVHFKGEVVNAA CAVDAGSVDQTVQLGQVRTA SLAQEGATSSAVGFNIQLND CDTNVASKAAVAFLGTAIDA GHTNVLALQSSAAGSATNVG VQILDRTGAALTLDGATFSS ETTLNNGTNTIPFQARYFAT GAATPGAANADATFKVQYQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 ALA 3 3 THR 4 4 THR 5 5 VAL 6 6 ASN 7 7 GLY 8 8 GLY 9 9 THR 10 10 VAL 11 11 HIS 12 12 PHE 13 13 LYS 14 14 GLY 15 15 GLU 16 16 VAL 17 17 VAL 18 18 ASN 19 19 ALA 20 20 ALA 21 21 CYS 22 22 ALA 23 23 VAL 24 24 ASP 25 25 ALA 26 26 GLY 27 27 SER 28 28 VAL 29 29 ASP 30 30 GLN 31 31 THR 32 32 VAL 33 33 GLN 34 34 LEU 35 35 GLY 36 36 GLN 37 37 VAL 38 38 ARG 39 39 THR 40 40 ALA 41 41 SER 42 42 LEU 43 43 ALA 44 44 GLN 45 45 GLU 46 46 GLY 47 47 ALA 48 48 THR 49 49 SER 50 50 SER 51 51 ALA 52 52 VAL 53 53 GLY 54 54 PHE 55 55 ASN 56 56 ILE 57 57 GLN 58 58 LEU 59 59 ASN 60 60 ASP 61 61 CYS 62 62 ASP 63 63 THR 64 64 ASN 65 65 VAL 66 66 ALA 67 67 SER 68 68 LYS 69 69 ALA 70 70 ALA 71 71 VAL 72 72 ALA 73 73 PHE 74 74 LEU 75 75 GLY 76 76 THR 77 77 ALA 78 78 ILE 79 79 ASP 80 80 ALA 81 81 GLY 82 82 HIS 83 83 THR 84 84 ASN 85 85 VAL 86 86 LEU 87 87 ALA 88 88 LEU 89 89 GLN 90 90 SER 91 91 SER 92 92 ALA 93 93 ALA 94 94 GLY 95 95 SER 96 96 ALA 97 97 THR 98 98 ASN 99 99 VAL 100 100 GLY 101 101 VAL 102 102 GLN 103 103 ILE 104 104 LEU 105 105 ASP 106 106 ARG 107 107 THR 108 108 GLY 109 109 ALA 110 110 ALA 111 111 LEU 112 112 THR 113 113 LEU 114 114 ASP 115 115 GLY 116 116 ALA 117 117 THR 118 118 PHE 119 119 SER 120 120 SER 121 121 GLU 122 122 THR 123 123 THR 124 124 LEU 125 125 ASN 126 126 ASN 127 127 GLY 128 128 THR 129 129 ASN 130 130 THR 131 131 ILE 132 132 PRO 133 133 PHE 134 134 GLN 135 135 ALA 136 136 ARG 137 137 TYR 138 138 PHE 139 139 ALA 140 140 THR 141 141 GLY 142 142 ALA 143 143 ALA 144 144 THR 145 145 PRO 146 146 GLY 147 147 ALA 148 148 ALA 149 149 ASN 150 150 ALA 151 151 ASP 152 152 ALA 153 153 THR 154 154 PHE 155 155 LYS 156 156 VAL 157 157 GLN 158 158 TYR 159 159 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 25334 FimA 100.00 160 100.00 100.00 7.45e-105 PDB 2M5G "Solution Structure Of Fima Wt" 100.00 159 100.00 100.00 1.24e-104 PDB 2MX3 "Hybrid Structure Of The Type 1 Pilus Of Uropathogenic E.coli" 100.00 160 100.00 100.00 7.45e-105 PDB 2N7H "Hybrid Structure Of The Type 1 Pilus Of Uropathogenic E.coli" 100.00 160 100.00 100.00 7.45e-105 PDB 3SQB "Structure Of The Major Type 1 Pilus Subunit Fima Bound To The Fimc Chaperone" 93.71 152 98.66 98.66 2.73e-96 PDB 4DWH "Structure Of The Major Type 1 Pilus Subunit Fima Bound To The Fimc (2.5 A Resolution)" 89.94 143 99.30 100.00 4.17e-92 DBJ BAE78307 "major type 1 subunit fimbrin [Escherichia coli str. K12 substr. W3110]" 100.00 182 100.00 100.00 1.55e-105 DBJ BAJ46028 "type 1 fimbriae major subunit FimA [Escherichia coli DH1]" 100.00 182 100.00 100.00 1.55e-105 EMBL CAA25489 "unnamed protein product [Escherichia coli]" 100.00 181 99.37 99.37 3.53e-103 EMBL CAQ34662 "major type 1 subunit fimbrin (pilin), subunit of fimbrial complex [Escherichia coli BL21(DE3)]" 100.00 182 100.00 100.00 1.55e-105 EMBL CAR16032 "major type 1 subunit fimbrin (pilin) [Escherichia coli UMN026]" 100.00 182 100.00 100.00 1.55e-105 EMBL CAS12169 "major type 1 subunit fimbrin (pilin) [Escherichia coli O127:H6 str. E2348/69]" 100.00 182 98.74 98.74 3.73e-104 EMBL CCJ47011 "major type 1 subunit fimbrin (pilin) [Escherichia coli]" 100.00 182 98.74 98.74 2.07e-103 GB AAA24389 "pilin (pilA) [Escherichia coli]" 100.00 182 100.00 100.00 1.16e-105 GB AAA97210 "type 1 fimbrial subunit [Escherichia coli str. K-12 substr. MG1655]" 100.00 182 100.00 100.00 1.55e-105 GB AAC77270 "major type 1 subunit fimbrin (pilin) [Escherichia coli str. K-12 substr. MG1655]" 100.00 182 100.00 100.00 1.55e-105 GB AAG35683 "type-1 fimbrial major subunit [Escherichia coli]" 100.00 182 99.37 99.37 1.12e-104 GB AAO84630 "FimA [Escherichia coli]" 100.00 182 98.74 98.74 2.07e-103 REF NP_418734 "major type 1 subunit fimbrin (pilin) [Escherichia coli str. K-12 substr. MG1655]" 100.00 182 100.00 100.00 1.55e-105 REF WP_000695553 "type-1 fimbrial protein subunit A [Escherichia coli]" 83.65 156 97.74 99.25 3.66e-83 REF WP_000695557 "type-1 fimbrial protein subunit A [Escherichia coli]" 100.00 182 98.74 98.74 3.94e-104 REF WP_000695559 "type-1 fimbrial protein subunit A [Escherichia coli]" 100.00 182 98.11 98.11 2.63e-103 REF WP_000695560 "type-1 fimbrial protein subunit A [Escherichia coli]" 100.00 182 98.74 98.74 5.83e-104 SP P04128 "RecName: Full=Type-1 fimbrial protein, A chain; AltName: Full=Type-1A pilin; Flags: Precursor" 100.00 182 100.00 100.00 1.55e-105 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $FimA_wt Enterobacteria 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $FimA_wt 'recombinant technology' . Escherichia coli . pET-11a 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 $FimA_wt 2 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . Goddard . . 'Guntert, Mumenthaler and Wuthrich' . . 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _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' 0.08 . M pH 7 . 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 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' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' 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 'FimA wt' _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 ALA HB H 1.450 0.020 1 2 3 3 THR HB H 4.194 0.020 1 3 3 3 THR HG2 H 1.142 0.020 1 4 4 4 THR HB H 4.050 0.020 1 5 4 4 THR HG2 H 1.050 0.020 1 6 5 5 VAL HB H 1.876 0.020 1 7 5 5 VAL HG1 H 0.724 0.020 1 8 5 5 VAL HG2 H 0.697 0.020 1 9 6 6 ASN HB2 H 2.598 0.020 2 10 6 6 ASN HB3 H 2.724 0.020 2 11 6 6 ASN HD21 H 6.812 0.020 1 12 6 6 ASN HD22 H 7.461 0.020 1 13 9 9 THR HB H 3.797 0.020 1 14 9 9 THR HG2 H 0.986 0.020 1 15 10 10 VAL HB H 1.415 0.020 1 16 10 10 VAL HG1 H 0.136 0.020 1 17 10 10 VAL HG2 H 0.117 0.020 1 18 11 11 HIS HB2 H 2.977 0.020 2 19 11 11 HIS HB3 H 3.353 0.020 2 20 11 11 HIS HD2 H 7.157 0.020 1 21 11 11 HIS HE1 H 8.362 0.020 1 22 12 12 PHE HB2 H 2.940 0.020 2 23 12 12 PHE HB3 H 2.688 0.020 2 24 12 12 PHE HD1 H 6.622 0.020 1 25 12 12 PHE HD2 H 6.622 0.020 1 26 12 12 PHE HE1 H 6.118 0.020 1 27 12 12 PHE HE2 H 6.118 0.020 1 28 12 12 PHE HZ H 6.153 0.020 1 29 13 13 LYS HB2 H 1.751 0.020 2 30 13 13 LYS HB3 H 1.480 0.020 2 31 13 13 LYS HG2 H 1.295 0.020 1 32 13 13 LYS HG3 H 1.295 0.020 1 33 13 13 LYS HD2 H 1.542 0.020 2 34 13 13 LYS HD3 H 1.643 0.020 2 35 13 13 LYS HE2 H 2.839 0.020 1 36 13 13 LYS HE3 H 2.839 0.020 1 37 15 15 GLU HB2 H 1.777 0.020 2 38 15 15 GLU HB3 H 1.873 0.020 2 39 15 15 GLU HG2 H 2.049 0.020 2 40 15 15 GLU HG3 H 2.140 0.020 2 41 16 16 VAL HB H 2.098 0.020 1 42 16 16 VAL HG1 H 0.816 0.020 1 43 16 16 VAL HG2 H 0.836 0.020 1 44 17 17 VAL HB H 2.089 0.020 1 45 17 17 VAL HG1 H 0.873 0.020 1 46 17 17 VAL HG2 H 0.895 0.020 1 47 18 18 ASN HB2 H 2.710 0.020 2 48 18 18 ASN HB3 H 2.789 0.020 2 49 18 18 ASN HD21 H 6.895 0.020 1 50 18 18 ASN HD22 H 7.534 0.020 1 51 19 19 ALA HB H 1.425 0.020 1 52 20 20 ALA HB H 0.764 0.020 1 53 21 21 CYS HB2 H 3.483 0.020 2 54 21 21 CYS HB3 H 3.013 0.020 2 55 22 22 ALA HB H 1.278 0.020 1 56 23 23 VAL HB H 1.858 0.020 1 57 23 23 VAL HG1 H 1.078 0.020 1 58 23 23 VAL HG2 H 1.036 0.020 1 59 24 24 ASP HB2 H 2.543 0.020 1 60 24 24 ASP HB3 H 2.543 0.020 1 61 25 25 ALA HB H 1.455 0.020 1 62 27 27 SER HB2 H 4.160 0.020 2 63 27 27 SER HB3 H 3.819 0.020 2 64 28 28 VAL HB H 2.018 0.020 1 65 28 28 VAL HG1 H 0.924 0.020 1 66 28 28 VAL HG2 H 0.952 0.020 1 67 29 29 ASP HB2 H 2.505 0.020 2 68 29 29 ASP HB3 H 2.937 0.020 2 69 30 30 GLN HB2 H 2.141 0.020 2 70 30 30 GLN HB3 H 2.412 0.020 2 71 30 30 GLN HG2 H 2.097 0.020 2 72 30 30 GLN HG3 H 2.342 0.020 2 73 30 30 GLN HE21 H 7.323 0.020 1 74 30 30 GLN HE22 H 7.393 0.020 1 75 31 31 THR HB H 3.856 0.020 1 76 31 31 THR HG2 H 0.920 0.020 1 77 32 32 VAL HB H 1.670 0.020 1 78 32 32 VAL HG1 H 0.568 0.020 1 79 32 32 VAL HG2 H 0.664 0.020 1 80 33 33 GLN HB2 H 2.111 0.020 2 81 33 33 GLN HB3 H 1.929 0.020 2 82 33 33 GLN HG2 H 2.331 0.020 1 83 33 33 GLN HG3 H 2.331 0.020 1 84 33 33 GLN HE21 H 7.519 0.020 1 85 33 33 GLN HE22 H 6.747 0.020 1 86 34 34 LEU HB2 H 1.308 0.020 2 87 34 34 LEU HB3 H 0.986 0.020 2 88 34 34 LEU HG H 1.157 0.020 1 89 34 34 LEU HD1 H 0.213 0.020 1 90 34 34 LEU HD2 H 0.108 0.020 1 91 36 36 GLN HB2 H 1.898 0.020 1 92 36 36 GLN HB3 H 1.898 0.020 1 93 36 36 GLN HG2 H 2.345 0.020 2 94 36 36 GLN HG3 H 2.227 0.020 2 95 36 36 GLN HE21 H 7.458 0.020 1 96 36 36 GLN HE22 H 6.819 0.020 1 97 37 37 VAL HB H 1.802 0.020 1 98 37 37 VAL HG1 H 0.399 0.020 1 99 38 38 ARG HB2 H 1.744 0.020 2 100 38 38 ARG HB3 H 1.833 0.020 2 101 38 38 ARG HG2 H 1.474 0.020 2 102 38 38 ARG HG3 H 1.634 0.020 2 103 38 38 ARG HD2 H 3.151 0.020 1 104 38 38 ARG HD3 H 3.151 0.020 1 105 38 38 ARG HE H 7.152 0.020 1 106 39 39 THR HB H 3.975 0.020 1 107 39 39 THR HG2 H 0.814 0.020 1 108 40 40 ALA HB H 1.316 0.020 1 109 41 41 SER HB2 H 3.932 0.020 2 110 41 41 SER HB3 H 3.835 0.020 2 111 42 42 LEU HB2 H 1.207 0.020 2 112 42 42 LEU HB3 H 1.295 0.020 2 113 42 42 LEU HG H 1.270 0.020 1 114 42 42 LEU HD1 H 0.464 0.020 1 115 42 42 LEU HD2 H 0.483 0.020 1 116 43 43 ALA HB H 1.282 0.020 1 117 44 44 GLN HB2 H 2.033 0.020 2 118 44 44 GLN HB3 H 1.784 0.020 2 119 44 44 GLN HG2 H 2.020 0.020 1 120 44 44 GLN HG3 H 2.020 0.020 1 121 44 44 GLN HE21 H 6.718 0.020 1 122 44 44 GLN HE22 H 7.406 0.020 1 123 45 45 GLU HB2 H 1.709 0.020 2 124 45 45 GLU HB3 H 1.787 0.020 2 125 45 45 GLU HG2 H 2.233 0.020 1 126 45 45 GLU HG3 H 2.233 0.020 1 127 47 47 ALA HB H 1.505 0.020 1 128 48 48 THR HB H 4.288 0.020 1 129 48 48 THR HG2 H 1.204 0.020 1 130 49 49 SER HB2 H 4.566 0.020 2 131 49 49 SER HB3 H 3.926 0.020 2 132 50 50 SER HB2 H 3.966 0.020 2 133 50 50 SER HB3 H 3.877 0.020 2 134 51 51 ALA HB H 1.190 0.020 1 135 52 52 VAL HB H 1.932 0.020 1 136 52 52 VAL HG1 H 0.945 0.020 1 137 52 52 VAL HG2 H 0.993 0.020 1 138 54 54 PHE HB2 H 3.023 0.020 1 139 54 54 PHE HB3 H 3.023 0.020 1 140 54 54 PHE HD1 H 6.649 0.020 1 141 54 54 PHE HD2 H 6.649 0.020 1 142 55 55 ASN HB2 H 2.199 0.020 2 143 55 55 ASN HB3 H 2.421 0.020 2 144 55 55 ASN HD21 H 6.633 0.020 1 145 55 55 ASN HD22 H 7.352 0.020 1 146 56 56 ILE HB H 1.560 0.020 1 147 56 56 ILE HG13 H 1.083 0.020 1 148 56 56 ILE HG2 H 0.499 0.020 1 149 56 56 ILE HD1 H -0.378 0.020 1 150 57 57 GLN HB2 H 1.859 0.020 1 151 57 57 GLN HB3 H 1.859 0.020 1 152 57 57 GLN HG2 H 2.040 0.020 2 153 57 57 GLN HG3 H 2.135 0.020 2 154 57 57 GLN HE21 H 8.259 0.020 1 155 57 57 GLN HE22 H 6.737 0.020 1 156 58 58 LEU HB2 H 1.357 0.020 2 157 58 58 LEU HB3 H 1.763 0.020 2 158 58 58 LEU HG H 1.595 0.020 1 159 58 58 LEU HD1 H 0.828 0.020 1 160 58 58 LEU HD2 H 0.798 0.020 1 161 59 59 ASN HB2 H 2.593 0.020 2 162 59 59 ASN HB3 H 2.734 0.020 2 163 59 59 ASN HD21 H 7.492 0.020 1 164 59 59 ASN HD22 H 8.388 0.020 1 165 60 60 ASP HB2 H 2.877 0.020 2 166 60 60 ASP HB3 H 2.608 0.020 2 167 61 61 CYS HB2 H 3.290 0.020 2 168 61 61 CYS HB3 H 2.392 0.020 2 169 62 62 ASP HB2 H 2.547 0.020 2 170 62 62 ASP HB3 H 2.940 0.020 2 171 63 63 THR HB H 4.386 0.020 1 172 63 63 THR HG2 H 0.892 0.020 1 173 64 64 ASN HB2 H 2.883 0.020 2 174 64 64 ASN HB3 H 2.666 0.020 2 175 64 64 ASN HD21 H 6.864 0.020 1 176 64 64 ASN HD22 H 7.958 0.020 1 177 65 65 VAL HB H 2.036 0.020 1 178 65 65 VAL HG1 H 0.789 0.020 1 179 65 65 VAL HG2 H 0.764 0.020 1 180 66 66 ALA HB H 1.210 0.020 1 181 67 67 SER HB2 H 3.959 0.020 2 182 67 67 SER HB3 H 3.812 0.020 2 183 68 68 LYS HB2 H 1.476 0.020 2 184 68 68 LYS HB3 H 1.553 0.020 2 185 68 68 LYS HG3 H 1.268 0.020 1 186 68 68 LYS HD2 H 1.309 0.020 2 187 68 68 LYS HD3 H 1.459 0.020 2 188 68 68 LYS HE3 H 2.772 0.020 1 189 69 69 ALA HB H 1.006 0.020 1 190 70 70 ALA HB H 1.391 0.020 1 191 71 71 VAL HB H 1.735 0.020 1 192 71 71 VAL HG1 H 0.756 0.020 1 193 71 71 VAL HG2 H -0.030 0.020 1 194 72 72 ALA HB H -0.120 0.020 1 195 73 73 PHE HB2 H 2.646 0.020 2 196 73 73 PHE HB3 H 2.567 0.020 2 197 73 73 PHE HD1 H 6.901 0.020 1 198 73 73 PHE HD2 H 6.901 0.020 1 199 73 73 PHE HE1 H 6.087 0.020 1 200 73 73 PHE HE2 H 6.087 0.020 1 201 73 73 PHE HZ H 5.181 0.020 1 202 74 74 LEU HB2 H 1.005 0.020 2 203 74 74 LEU HB3 H 1.698 0.020 2 204 74 74 LEU HG H 1.239 0.020 1 205 74 74 LEU HD1 H 0.737 0.020 1 206 74 74 LEU HD2 H 0.697 0.020 1 207 76 76 THR HB H 3.911 0.020 1 208 76 76 THR HG2 H 1.192 0.020 1 209 77 77 ALA HB H 1.432 0.020 1 210 78 78 ILE HB H 1.353 0.020 1 211 78 78 ILE HG12 H 1.140 0.020 2 212 78 78 ILE HG13 H 1.622 0.020 2 213 78 78 ILE HG2 H 0.956 0.020 1 214 78 78 ILE HD1 H 0.641 0.020 1 215 79 79 ASP HB2 H 3.170 0.020 2 216 79 79 ASP HB3 H 2.965 0.020 2 217 80 80 ALA HB H 1.357 0.020 1 218 82 82 HIS HB2 H 2.727 0.020 2 219 82 82 HIS HB3 H 2.894 0.020 2 220 82 82 HIS HD2 H 7.232 0.020 1 221 82 82 HIS HE1 H 8.645 0.020 1 222 83 83 THR HB H 4.455 0.020 1 223 83 83 THR HG2 H 1.200 0.020 1 224 84 84 ASN HB2 H 2.902 0.020 2 225 84 84 ASN HB3 H 2.395 0.020 2 226 84 84 ASN HD21 H 6.660 0.020 1 227 84 84 ASN HD22 H 7.241 0.020 1 228 85 85 VAL HB H 1.931 0.020 1 229 85 85 VAL HG1 H 0.671 0.020 1 230 85 85 VAL HG2 H 0.182 0.020 1 231 86 86 LEU HB2 H 1.411 0.020 2 232 86 86 LEU HB3 H 1.758 0.020 2 233 86 86 LEU HG H 1.808 0.020 1 234 86 86 LEU HD1 H 0.809 0.020 1 235 86 86 LEU HD2 H 0.695 0.020 1 236 87 87 ALA HB H 1.184 0.020 1 237 88 88 LEU HB2 H 1.779 0.020 1 238 88 88 LEU HB3 H 1.779 0.020 1 239 88 88 LEU HG H 2.108 0.020 1 240 88 88 LEU HD1 H 0.626 0.020 1 241 88 88 LEU HD2 H 0.909 0.020 1 242 89 89 GLN HB2 H 1.876 0.020 2 243 89 89 GLN HB3 H 2.050 0.020 2 244 89 89 GLN HG2 H 2.392 0.020 1 245 89 89 GLN HG3 H 2.392 0.020 1 246 89 89 GLN HE21 H 6.732 0.020 1 247 89 89 GLN HE22 H 7.826 0.020 1 248 90 90 SER HB2 H 3.805 0.020 2 249 90 90 SER HB3 H 3.851 0.020 2 250 91 91 SER HB2 H 3.853 0.020 2 251 91 91 SER HB3 H 3.632 0.020 2 252 92 92 ALA HB H 1.349 0.020 1 253 93 93 ALA HB H 1.306 0.020 1 254 95 95 SER HB2 H 3.859 0.020 1 255 95 95 SER HB3 H 3.859 0.020 1 256 96 96 ALA HB H 1.002 0.020 1 257 97 97 THR HB H 4.050 0.020 1 258 97 97 THR HG2 H 1.045 0.020 1 259 98 98 ASN HB2 H 2.399 0.020 2 260 98 98 ASN HB3 H 2.753 0.020 2 261 98 98 ASN HD21 H 6.970 0.020 1 262 98 98 ASN HD22 H 6.709 0.020 1 263 99 99 VAL HB H 1.766 0.020 1 264 99 99 VAL HG1 H 0.744 0.020 1 265 99 99 VAL HG2 H 0.507 0.020 1 266 101 101 VAL HB H 1.570 0.020 1 267 101 101 VAL HG1 H 0.528 0.020 1 268 101 101 VAL HG2 H 0.608 0.020 1 269 102 102 GLN HB2 H 1.659 0.020 2 270 102 102 GLN HB3 H 1.772 0.020 2 271 102 102 GLN HG2 H 2.097 0.020 2 272 102 102 GLN HG3 H 2.369 0.020 2 273 102 102 GLN HE21 H 5.452 0.020 1 274 102 102 GLN HE22 H 6.781 0.020 1 275 103 103 ILE HB H 1.235 0.020 1 276 103 103 ILE HG12 H 0.744 0.020 2 277 103 103 ILE HG13 H 1.106 0.020 2 278 103 103 ILE HG2 H 0.021 0.020 1 279 103 103 ILE HD1 H 0.389 0.020 1 280 104 104 LEU HB2 H 1.207 0.020 2 281 104 104 LEU HB3 H 1.378 0.020 2 282 104 104 LEU HG H 1.240 0.020 1 283 104 104 LEU HD1 H 0.579 0.020 1 284 104 104 LEU HD2 H 0.498 0.020 1 285 105 105 ASP HB2 H 2.785 0.020 2 286 105 105 ASP HB3 H 3.415 0.020 2 287 106 106 ARG HB2 H 1.561 0.020 2 288 106 106 ARG HB3 H 1.785 0.020 2 289 106 106 ARG HG2 H 1.294 0.020 2 290 106 106 ARG HG3 H 1.475 0.020 2 291 106 106 ARG HD2 H 2.972 0.020 1 292 106 106 ARG HD3 H 2.972 0.020 1 293 106 106 ARG HE H 6.940 0.020 1 294 107 107 THR HB H 4.356 0.020 1 295 107 107 THR HG2 H 1.176 0.020 1 296 109 109 ALA HB H 1.192 0.020 1 297 110 110 ALA HB H 1.088 0.020 1 298 111 111 LEU HB2 H 1.481 0.020 2 299 111 111 LEU HB3 H 1.703 0.020 2 300 111 111 LEU HG H 1.835 0.020 1 301 111 111 LEU HD1 H 1.029 0.020 1 302 111 111 LEU HD2 H 0.832 0.020 1 303 112 112 THR HB H 4.099 0.020 1 304 112 112 THR HG2 H 1.179 0.020 1 305 113 113 LEU HB2 H 1.447 0.020 2 306 113 113 LEU HB3 H 1.679 0.020 2 307 113 113 LEU HG H 1.715 0.020 1 308 113 113 LEU HD1 H 0.638 0.020 1 309 113 113 LEU HD2 H 0.638 0.020 1 310 114 114 ASP HB2 H 2.566 0.020 2 311 114 114 ASP HB3 H 3.005 0.020 2 312 116 116 ALA HB H 1.204 0.020 1 313 117 117 THR HB H 4.119 0.020 1 314 117 117 THR HG2 H 1.222 0.020 1 315 118 118 PHE HB2 H 2.881 0.020 2 316 118 118 PHE HB3 H 2.786 0.020 2 317 118 118 PHE HD1 H 6.958 0.020 1 318 118 118 PHE HD2 H 6.958 0.020 1 319 119 119 SER HB2 H 4.700 0.020 2 320 119 119 SER HB3 H 4.408 0.020 2 321 120 120 SER HB2 H 3.783 0.020 2 322 120 120 SER HB3 H 3.836 0.020 2 323 121 121 GLU HB2 H 1.776 0.020 2 324 121 121 GLU HB3 H 1.884 0.020 2 325 121 121 GLU HG2 H 2.193 0.020 2 326 121 121 GLU HG3 H 2.281 0.020 2 327 122 122 THR HB H 3.717 0.020 1 328 122 122 THR HG2 H 1.064 0.020 1 329 123 123 THR HB H 4.018 0.020 1 330 123 123 THR HG2 H 1.190 0.020 1 331 124 124 LEU HB2 H 1.317 0.020 2 332 124 124 LEU HB3 H 1.006 0.020 2 333 124 124 LEU HG H 1.402 0.020 1 334 124 124 LEU HD1 H 0.592 0.020 1 335 124 124 LEU HD2 H 0.592 0.020 1 336 125 125 ASN HB2 H 2.679 0.020 2 337 125 125 ASN HB3 H 2.581 0.020 2 338 125 125 ASN HD21 H 7.426 0.020 1 339 125 125 ASN HD22 H 6.770 0.020 1 340 126 126 ASN HB2 H 2.719 0.020 2 341 126 126 ASN HB3 H 2.630 0.020 2 342 126 126 ASN HD21 H 7.045 0.020 1 343 126 126 ASN HD22 H 7.570 0.020 1 344 128 128 THR HB H 3.970 0.020 1 345 128 128 THR HG2 H 1.205 0.020 1 346 129 129 ASN HB2 H 2.353 0.020 2 347 129 129 ASN HB3 H 2.194 0.020 2 348 129 129 ASN HD21 H 6.224 0.020 1 349 129 129 ASN HD22 H 8.232 0.020 1 350 130 130 THR HB H 3.714 0.020 1 351 130 130 THR HG2 H 0.871 0.020 1 352 131 131 ILE HB H 1.841 0.020 1 353 131 131 ILE HG12 H 0.903 0.020 2 354 131 131 ILE HG13 H 1.401 0.020 2 355 131 131 ILE HG2 H 0.592 0.020 1 356 131 131 ILE HD1 H 0.597 0.020 1 357 132 132 PRO HB2 H 1.888 0.020 2 358 132 132 PRO HB3 H 1.702 0.020 2 359 132 132 PRO HG2 H 1.828 0.020 1 360 132 132 PRO HG3 H 1.828 0.020 1 361 132 132 PRO HD2 H 3.397 0.020 2 362 132 132 PRO HD3 H 3.686 0.020 2 363 133 133 PHE HB2 H 0.402 0.020 2 364 133 133 PHE HB3 H 2.333 0.020 2 365 133 133 PHE HD1 H 6.723 0.020 1 366 133 133 PHE HD2 H 6.723 0.020 1 367 133 133 PHE HE1 H 6.910 0.020 1 368 133 133 PHE HE2 H 6.910 0.020 1 369 134 134 GLN HB2 H 1.640 0.020 2 370 134 134 GLN HB3 H 1.816 0.020 2 371 134 134 GLN HG2 H 2.019 0.020 2 372 134 134 GLN HG3 H 1.965 0.020 2 373 134 134 GLN HE21 H 7.161 0.020 1 374 134 134 GLN HE22 H 6.562 0.020 1 375 135 135 ALA HB H 1.127 0.020 1 376 136 136 ARG HB2 H 1.543 0.020 2 377 136 136 ARG HB3 H 2.024 0.020 2 378 136 136 ARG HG2 H 1.412 0.020 1 379 136 136 ARG HG3 H 1.412 0.020 1 380 136 136 ARG HD2 H 3.260 0.020 2 381 136 136 ARG HD3 H 2.909 0.020 2 382 136 136 ARG HE H 7.191 0.020 1 383 137 137 TYR HB2 H 2.550 0.020 2 384 137 137 TYR HB3 H 2.794 0.020 2 385 137 137 TYR HD1 H 6.857 0.020 1 386 137 137 TYR HD2 H 6.857 0.020 1 387 137 137 TYR HE1 H 6.156 0.020 1 388 137 137 TYR HE2 H 6.156 0.020 1 389 138 138 PHE HB2 H 2.660 0.020 2 390 138 138 PHE HB3 H 2.455 0.020 2 391 138 138 PHE HD1 H 6.713 0.020 1 392 138 138 PHE HD2 H 6.713 0.020 1 393 138 138 PHE HE1 H 7.003 0.020 1 394 138 138 PHE HE2 H 7.003 0.020 1 395 139 139 ALA HB H 1.435 0.020 1 396 140 140 THR HB H 4.155 0.020 1 397 140 140 THR HG2 H 0.472 0.020 1 398 142 142 ALA HB H 1.146 0.020 1 399 143 143 ALA HB H 1.103 0.020 1 400 144 144 THR HB H 4.352 0.020 1 401 144 144 THR HG2 H 1.070 0.020 1 402 145 145 PRO HB2 H 2.109 0.020 2 403 145 145 PRO HB3 H 1.856 0.020 2 404 145 145 PRO HG2 H 1.888 0.020 2 405 145 145 PRO HG3 H 1.951 0.020 2 406 145 145 PRO HD2 H 3.578 0.020 2 407 145 145 PRO HD3 H 3.623 0.020 2 408 147 147 ALA HB H 1.297 0.020 1 409 148 148 ALA HB H 1.102 0.020 1 410 149 149 ASN HB2 H 2.463 0.020 2 411 149 149 ASN HB3 H 2.630 0.020 2 412 149 149 ASN HD21 H 7.725 0.020 1 413 149 149 ASN HD22 H 6.914 0.020 1 414 150 150 ALA HB H 1.243 0.020 1 415 151 151 ASP HB2 H 2.356 0.020 2 416 151 151 ASP HB3 H 2.580 0.020 2 417 152 152 ALA HB H 1.363 0.020 1 418 153 153 THR HB H 4.166 0.020 1 419 153 153 THR HG2 H 1.145 0.020 1 420 154 154 PHE HB2 H 2.111 0.020 2 421 154 154 PHE HB3 H 2.066 0.020 2 422 154 154 PHE HD1 H 6.553 0.020 1 423 154 154 PHE HD2 H 6.553 0.020 1 424 154 154 PHE HE1 H 6.985 0.020 1 425 154 154 PHE HE2 H 6.985 0.020 1 426 155 155 LYS HB2 H 1.556 0.020 2 427 155 155 LYS HB3 H 1.755 0.020 2 428 155 155 LYS HG2 H 1.343 0.020 2 429 155 155 LYS HG3 H 1.247 0.020 2 430 155 155 LYS HD2 H 1.631 0.020 1 431 155 155 LYS HD3 H 1.631 0.020 1 432 155 155 LYS HE2 H 2.864 0.020 1 433 155 155 LYS HE3 H 2.864 0.020 1 434 156 156 VAL HB H 1.727 0.020 1 435 156 156 VAL HG1 H 0.846 0.020 1 436 156 156 VAL HG2 H 0.331 0.020 1 437 157 157 GLN HB2 H 1.315 0.020 2 438 157 157 GLN HB3 H 1.160 0.020 2 439 157 157 GLN HG2 H 1.840 0.020 2 440 157 157 GLN HG3 H 1.657 0.020 2 441 157 157 GLN HE21 H 6.824 0.020 1 442 157 157 GLN HE22 H 6.248 0.020 1 443 158 158 TYR HB2 H 2.583 0.020 2 444 158 158 TYR HB3 H 2.804 0.020 2 445 158 158 TYR HD1 H 6.936 0.020 1 446 158 158 TYR HD2 H 6.936 0.020 1 447 158 158 TYR HE1 H 6.666 0.020 1 448 158 158 TYR HE2 H 6.666 0.020 1 449 159 159 GLN HB2 H 1.978 0.020 2 450 159 159 GLN HB3 H 1.690 0.020 2 451 159 159 GLN HG2 H 2.136 0.020 2 452 159 159 GLN HG3 H 2.079 0.020 2 453 159 159 GLN HE21 H 6.578 0.020 1 454 159 159 GLN HE22 H 7.272 0.020 1 stop_ save_