data_4953 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of 1H, 13C and 15N resonances of the PPIase domain of the trigger factor from Mycoplasma genitalium ; _BMRB_accession_number 4953 _BMRB_flat_file_name bmr4953.str _Entry_type original _Submission_date 2001-02-02 _Accession_date 2001-02-02 _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 Parac Tatjana N. . 2 Vogtherr Martin . . 3 Marcus Marcus . . 4 Pahl Andreas . . 5 Rueterjans Heinz . . 6 Griesinger Christian . . 7 Fiebig Klaus M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 512 "13C chemical shifts" 416 "15N chemical shifts" 105 "coupling constants" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-06-29 original author . stop_ _Original_release_date 2001-06-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Assignment of 1H, 13C and 15N resonances of the PPIase domain of the trigger factor from Mycoplasma genitalium ; _Citation_status published _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 Parac Tatjana N. . 2 Vogtherr Martin . . 3 Maurer Marcus . . 4 Pahl Andreas . . 5 Rueterjans Heinz . . 6 Griesinger Christian . . 7 Fiebig Klaus M. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 20 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 193 _Page_last 194 _Year 2001 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_ref-1 _Saveframe_category citation _Citation_full ; Ch. Bartels, T.-H. Xia, M. Billeter, P. G?ntert and K. W?thrich (1995) The program XEASY for computer-supported NMR spectral analysis of biological macromolecules. J. Biomolecular NMR 6, 1-10 ; _Citation_title . _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_TF _Saveframe_category molecular_system _Mol_system_name 'trigger factor PPIase domain' _Abbreviation_common TF _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'trigger factor' $TF stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function PPIase stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Peptidyl-prolyl-cis/trans isomerase' _Abbreviation_common PPIase _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; MRGSHHHHHHGSEKLAKTKS TMVDVSDKKLANGDIAIIDF TGIVDNKKLASASAQNYELT IGSNSFIKGFETGLIAMKVN QKKTLALTFPSDYHVKELQS KPVTFEVVLKAIK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 GLY 4 SER 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 HIS 11 GLY 12 SER 13 GLU 14 LYS 15 LEU 16 ALA 17 LYS 18 THR 19 LYS 20 SER 21 THR 22 MET 23 VAL 24 ASP 25 VAL 26 SER 27 ASP 28 LYS 29 LYS 30 LEU 31 ALA 32 ASN 33 GLY 34 ASP 35 ILE 36 ALA 37 ILE 38 ILE 39 ASP 40 PHE 41 THR 42 GLY 43 ILE 44 VAL 45 ASP 46 ASN 47 LYS 48 LYS 49 LEU 50 ALA 51 SER 52 ALA 53 SER 54 ALA 55 GLN 56 ASN 57 TYR 58 GLU 59 LEU 60 THR 61 ILE 62 GLY 63 SER 64 ASN 65 SER 66 PHE 67 ILE 68 LYS 69 GLY 70 PHE 71 GLU 72 THR 73 GLY 74 LEU 75 ILE 76 ALA 77 MET 78 LYS 79 VAL 80 ASN 81 GLN 82 LYS 83 LYS 84 THR 85 LEU 86 ALA 87 LEU 88 THR 89 PHE 90 PRO 91 SER 92 ASP 93 TYR 94 HIS 95 VAL 96 LYS 97 GLU 98 LEU 99 GLN 100 SER 101 LYS 102 PRO 103 VAL 104 THR 105 PHE 106 GLU 107 VAL 108 VAL 109 LEU 110 LYS 111 ALA 112 ILE 113 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1HXV "Ppiase Domain Of The Mycoplasma Genitalium Trigger Factor" 100.00 113 100.00 100.00 1.07e-74 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _ATCC_number _Fraction _Gene_mnemonic $TF 'Mycoplasma genitalium' 2097 Bacteria . Mycoplasma genitalium 33530 'associated to ribosome' 'tig, mg238' 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 $TF 'recombinant technology' . . . . . 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 $TF 2.0 mM '[U-100% 15N]' 'sodium phosphate' 50 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TF 2.0 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TF 2.0 mM . 'sodium phosphate' 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Task acquisition processing stop_ _Details . save_ save_Xeasy _Saveframe_category software _Name XEASY _Version 1.3.14 loop_ _Task assignment stop_ _Details . _Citation_label $ref-1 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance DRX' _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance DRX' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_15N-edited_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY' _Sample_label . save_ save_15N-edited_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY' _Sample_label . save_ save_13C-edited_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY' _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_H(CC)(CO)NH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC)(CO)NH-TOCSY _Sample_label . save_ save_(H)CC(CO)NH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH-TOCSY _Sample_label . save_ save_HNHA_13 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC)(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'trigger factor' _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 . 12 SER N N 115.497 0.02 1 2 . 12 SER H H 8.296 0.013 1 3 . 12 SER CA C 55.669 0.02 1 4 . 12 SER HA H 4.429 0.001 1 5 . 12 SER CB C 60.726 0.02 1 6 . 12 SER HB2 H 3.801 0.002 1 7 . 12 SER C C 171.325 0.02 1 8 . 13 GLU N N 122.883 0.02 1 9 . 13 GLU H H 8.593 0.016 1 10 . 13 GLU CA C 54.130 0.02 1 11 . 13 GLU HA H 4.180 0.002 1 12 . 13 GLU CB C 26.888 0.02 1 13 . 13 GLU CG C 33.628 0.02 1 14 . 13 GLU C C 171.852 0.02 1 15 . 14 LYS N N 126.678 0.02 1 16 . 14 LYS H H 7.907 0.026 1 17 . 14 LYS CA C 54.179 0.02 1 18 . 14 LYS HA H 4.096 0.002 1 19 . 14 LYS CB C 30.912 0.02 1 20 . 14 LYS HB2 H 1.694 0.002 1 21 . 14 LYS HB3 H 1.694 0.002 1 22 . 16 ALA N N 124.374 0.02 1 23 . 16 ALA H H 8.136 0.013 1 24 . 16 ALA CA C 49.710 0.02 1 25 . 16 ALA HA H 4.214 0.013 1 26 . 16 ALA HB H 1.311 0.002 1 27 . 16 ALA CB C 16.432 0.02 1 28 . 16 ALA C C 173.980 0.02 1 29 . 17 LYS N N 125.797 0.02 1 30 . 17 LYS H H 7.775 0.002 1 31 . 17 LYS CA C 54.177 0.02 1 32 . 17 LYS HA H 4.053 0.002 1 33 . 17 LYS CB C 31.677 0.02 1 34 . 17 LYS CG C 22.346 0.02 1 35 . 17 LYS CD C 26.456 0.02 1 36 . 17 LYS CE C 39.519 0.02 1 37 . 17 LYS C C 172.386 0.02 1 38 . 18 THR N N 114.921 0.02 1 39 . 18 THR H H 8.051 0.002 1 40 . 18 THR CA C 60.120 0.02 1 41 . 18 THR HA H 4.738 0.008 1 42 . 18 THR CB C 66.766 0.02 1 43 . 18 THR HB H 1.143 0.002 1 44 . 18 THR HG1 H 4.235 0.002 1 45 . 18 THR CG2 C 19.100 0.02 1 46 . 18 THR C C 173.775 0.02 1 47 . 19 LYS N N 127.999 0.02 1 48 . 19 LYS H H 7.917 0.016 1 49 . 19 LYS CA C 54.826 0.02 1 50 . 19 LYS HA H 4.114 0.003 1 51 . 19 LYS CB C 30.912 0.02 1 52 . 19 LYS HB2 H 1.711 0.002 1 53 . 19 LYS C C 170.504 0.02 1 54 . 21 THR N N 117.056 0.02 1 55 . 21 THR H H 8.349 0.002 1 56 . 21 THR CA C 58.101 0.02 1 57 . 21 THR HA H 4.291 0.002 1 58 . 21 THR CB C 66.552 0.02 1 59 . 21 THR CG2 C 19.100 0.02 1 60 . 21 THR HG2 H 1.337 0.002 1 61 . 21 THR C C 171.635 0.02 1 62 . 22 MET N N 123.391 0.02 1 63 . 22 MET H H 8.314 0.015 1 64 . 22 MET CA C 53.548 0.02 1 65 . 22 MET HA H 4.451 0.002 1 66 . 22 MET CB C 30.093 0.02 1 67 . 22 MET HB2 H 1.765 0.002 1 68 . 22 MET HB3 H 1.765 0.002 1 69 . 22 MET CG C 29.391 0.02 1 70 . 22 MET HE H 1.385 0.002 1 71 . 22 MET C C 171.364 0.02 1 72 . 23 VAL N N 120.986 0.02 1 73 . 23 VAL H H 8.032 0.017 1 74 . 23 VAL CA C 59.246 0.02 1 75 . 23 VAL HA H 4.039 0.005 1 76 . 23 VAL CB C 30.281 0.02 1 77 . 23 VAL HB H 1.967 0.014 1 78 . 23 VAL CG1 C 18.391 0.02 1 79 . 23 VAL HG1 H 0.841 0.012 1 80 . 23 VAL C C 172.779 0.02 1 81 . 24 ASP N N 124.272 0.02 1 82 . 24 ASP H H 8.430 0.010 1 83 . 24 ASP CA C 51.392 0.02 1 84 . 24 ASP HA H 4.595 0.007 1 85 . 24 ASP CB C 38.436 0.02 1 86 . 24 ASP HB2 H 2.650 0.015 1 87 . 24 ASP HB3 H 2.521 0.013 1 88 . 24 ASP C C 172.318 0.02 1 89 . 25 VAL N N 120.342 0.02 1 90 . 25 VAL H H 8.208 0.020 1 91 . 25 VAL CA C 59.807 0.02 1 92 . 25 VAL HA H 4.111 0.007 1 93 . 25 VAL CB C 29.536 0.02 1 94 . 25 VAL HB H 2.145 0.005 1 95 . 25 VAL CG1 C 17.461 0.02 1 96 . 25 VAL HG1 H 0.876 0.005 1 97 . 25 VAL C C 171.707 0.02 1 98 . 26 SER N N 118.140 0.02 1 99 . 26 SER H H 8.373 0.024 1 100 . 26 SER CA C 56.902 0.02 1 101 . 26 SER HA H 4.271 0.012 1 102 . 26 SER CB C 60.724 0.02 1 103 . 26 SER HB2 H 3.815 0.002 1 104 . 26 SER C C 173.606 0.02 1 105 . 27 ASP N N 122.341 0.02 1 106 . 27 ASP H H 8.266 0.002 1 107 . 27 ASP CA C 51.080 0.02 1 108 . 27 ASP HA H 4.616 0.008 1 109 . 27 ASP CB C 38.658 0.02 1 110 . 27 ASP HB2 H 2.627 0.005 1 111 . 27 ASP HB3 H 2.474 0.011 1 112 . 27 ASP C C 171.423 0.02 1 113 . 28 LYS N N 121.494 0.02 1 114 . 28 LYS H H 7.572 0.014 1 115 . 28 LYS CA C 51.735 0.02 1 116 . 28 LYS HA H 3.912 0.219 1 117 . 28 LYS CB C 26.621 0.02 1 118 . 28 LYS HB2 H 1.624 0.040 1 119 . 28 LYS CG C 22.285 0.02 1 120 . 28 LYS HG2 H 1.301 0.008 1 121 . 28 LYS CD C 26.603 0.02 1 122 . 28 LYS CE C 39.665 0.02 1 123 . 28 LYS C C 172.177 0.02 1 124 . 29 LYS N N 121.867 0.02 1 125 . 29 LYS H H 8.193 0.027 1 126 . 29 LYS CA C 51.939 0.02 1 127 . 29 LYS HA H 4.515 0.020 1 128 . 29 LYS CB C 33.721 0.02 1 129 . 29 LYS HB2 H 1.989 0.001 1 130 . 29 LYS CG C 22.334 0.02 1 131 . 29 LYS HG2 H 0.858 0.005 1 132 . 29 LYS CD C 26.896 0.02 1 133 . 29 LYS CE C 39.519 0.02 1 134 . 29 LYS C C 169.475 0.02 1 135 . 30 LEU N N 123.290 0.02 1 136 . 30 LEU H H 8.739 0.010 1 137 . 30 LEU CA C 53.520 0.02 1 138 . 30 LEU HA H 4.093 0.008 1 139 . 30 LEU CB C 40.556 0.038 1 140 . 30 LEU HB2 H 1.648 0.012 1 141 . 30 LEU HB3 H 1.453 0.008 1 142 . 30 LEU CG C 24.108 0.02 1 143 . 30 LEU HG H 1.458 0.002 1 144 . 30 LEU CD1 C 24.063 0.02 1 145 . 30 LEU HD1 H 0.768 0.011 1 146 . 30 LEU CD2 C 24.331 0.02 1 147 . 30 LEU HD2 H 0.956 0.010 1 148 . 30 LEU C C 173.352 0.02 1 149 . 31 ALA N N 132.234 0.02 1 150 . 31 ALA H H 9.665 0.009 1 151 . 31 ALA CA C 47.413 0.02 1 152 . 31 ALA HA H 4.654 0.007 1 153 . 31 ALA CB C 20.284 0.02 1 154 . 31 ALA HB H 1.320 0.011 1 155 . 31 ALA C C 173.235 0.02 1 156 . 32 ASN N N 116.276 0.02 1 157 . 32 ASN H H 8.423 0.011 1 158 . 32 ASN CA C 52.877 0.019 1 159 . 32 ASN HA H 4.035 0.012 1 160 . 32 ASN CB C 35.852 0.011 1 161 . 32 ASN HB2 H 2.531 0.032 1 162 . 32 ASN HB3 H 2.493 0.029 1 163 . 32 ASN ND2 N 111.249 0.02 1 164 . 32 ASN HD21 H 7.428 0.020 1 165 . 32 ASN HD22 H 6.746 0.018 1 166 . 32 ASN C C 172.815 0.02 1 167 . 33 GLY N N 113.973 0.02 1 168 . 33 GLY H H 8.451 0.014 1 169 . 33 GLY CA C 42.317 0.02 1 170 . 33 GLY HA2 H 4.302 0.005 1 171 . 33 GLY HA3 H 3.472 0.013 1 172 . 33 GLY C C 173.375 0.02 1 173 . 34 ASP N N 119.631 0.02 1 174 . 34 ASP H H 7.726 0.014 1 175 . 34 ASP CA C 51.355 0.02 1 176 . 34 ASP HA H 4.585 0.006 1 177 . 34 ASP CB C 39.170 0.010 1 178 . 34 ASP HB2 H 2.901 0.008 1 179 . 34 ASP HB3 H 2.432 0.024 1 180 . 34 ASP C C 170.825 0.02 1 181 . 35 ILE N N 119.224 0.02 1 182 . 35 ILE H H 8.534 0.018 1 183 . 35 ILE CA C 58.720 0.02 1 184 . 35 ILE HA H 4.342 0.010 1 185 . 35 ILE CB C 35.724 0.02 1 186 . 35 ILE HB H 1.541 0.011 1 187 . 35 ILE CG2 C 15.456 0.02 1 188 . 35 ILE HG2 H 0.545 0.010 1 189 . 35 ILE CG1 C 24.886 0.02 1 190 . 35 ILE HG12 H 1.123 0.375 1 191 . 35 ILE HG13 H 1.255 0.008 1 192 . 35 ILE CD1 C 11.296 0.02 1 193 . 35 ILE HD1 H 0.728 0.012 1 194 . 35 ILE C C 171.388 0.02 1 195 . 36 ALA N N 129.185 0.02 1 196 . 36 ALA H H 8.974 0.014 1 197 . 36 ALA CA C 47.335 0.02 1 198 . 36 ALA HA H 4.706 0.005 1 199 . 36 ALA CB C 19.676 0.02 1 200 . 36 ALA HB H 1.266 0.005 1 201 . 36 ALA C C 171.198 0.02 1 202 . 37 ILE N N 120.850 0.02 1 203 . 37 ILE H H 8.281 0.018 1 204 . 37 ILE CA C 57.833 0.02 1 205 . 37 ILE HA H 4.913 0.020 1 206 . 37 ILE CB C 34.148 0.02 1 207 . 37 ILE HB H 1.751 0.005 1 208 . 37 ILE CG2 C 15.024 0.02 1 209 . 37 ILE HG2 H 0.606 0.007 1 210 . 37 ILE CG1 C 24.744 0.02 1 211 . 37 ILE HG12 H 1.262 0.013 1 212 . 37 ILE HG13 H 0.969 0.021 1 213 . 37 ILE HD1 H 0.626 0.002 1 214 . 37 ILE CD1 C 9.632 0.02 1 215 . 37 ILE C C 172.391 0.02 1 216 . 38 ILE N N 119.597 0.02 1 217 . 38 ILE H H 9.342 0.011 1 218 . 38 ILE CA C 56.458 0.02 1 219 . 38 ILE HA H 5.523 0.005 1 220 . 38 ILE CB C 39.948 0.02 1 221 . 38 ILE HB H 1.936 0.008 1 222 . 38 ILE HG2 H 0.820 0.002 1 223 . 38 ILE CG2 C 16.011 0.02 1 224 . 38 ILE CG1 C 22.390 0.02 1 225 . 38 ILE HG12 H 1.621 0.173 1 226 . 38 ILE HG13 H 1.525 0.226 1 227 . 38 ILE HD1 H 0.771 0.002 1 228 . 38 ILE CD1 C 13.123 0.02 1 229 . 38 ILE C C 173.353 0.02 1 230 . 39 ASP N N 118.885 0.02 1 231 . 39 ASP H H 8.444 0.010 1 232 . 39 ASP CA C 50.206 0.02 1 233 . 39 ASP HA H 5.370 0.005 1 234 . 39 ASP CB C 40.337 0.02 1 235 . 39 ASP HB2 H 2.767 0.017 1 236 . 39 ASP HB3 H 2.547 0.009 1 237 . 39 ASP C C 171.329 0.02 1 238 . 40 PHE N N 114.176 0.02 1 239 . 40 PHE H H 8.908 0.016 1 240 . 40 PHE CA C 52.875 0.02 1 241 . 40 PHE HA H 6.068 0.009 1 242 . 40 PHE HB2 H 3.157 0.010 1 243 . 40 PHE HB3 H 2.921 0.006 1 244 . 40 PHE CD1 C 129.975 0.02 1 245 . 40 PHE HD1 H 3.016 7.896 1 246 . 40 PHE CE1 C 128.270 0.02 1 247 . 40 PHE HE1 H 6.506 0.012 1 248 . 40 PHE CZ C 128.270 0.02 1 249 . 40 PHE HZ H 6.373 0.007 1 250 . 40 PHE C C 172.932 0.02 1 251 . 41 THR N N 118.241 0.02 1 252 . 41 THR H H 8.811 0.012 1 253 . 41 THR CA C 58.803 0.02 1 254 . 41 THR HA H 4.689 0.007 1 255 . 41 THR CB C 69.183 0.02 1 256 . 41 THR HB H 4.026 0.009 1 257 . 41 THR HG2 H 1.110 0.002 1 258 . 41 THR CG2 C 18.784 0.02 1 259 . 41 THR C C 171.096 0.02 1 260 . 42 GLY N N 117.027 0.02 1 261 . 42 GLY H H 8.468 0.016 1 262 . 42 GLY CA C 43.110 0.02 1 263 . 42 GLY HA2 H 3.342 0.011 1 264 . 42 GLY HA3 H 4.578 0.013 1 265 . 42 GLY C C 170.021 0.02 1 266 . 43 ILE N N 124.814 0.02 1 267 . 43 ILE H H 8.808 0.012 1 268 . 43 ILE CA C 57.888 0.02 1 269 . 43 ILE HA H 4.562 0.007 1 270 . 43 ILE CB C 36.979 0.014 1 271 . 43 ILE HB H 1.598 0.009 1 272 . 43 ILE CG2 C 14.741 0.02 1 273 . 43 ILE HG2 H 0.523 0.003 1 274 . 43 ILE CG1 C 25.163 0.02 1 275 . 43 ILE HG12 H 1.316 0.005 1 276 . 43 ILE HG13 H 0.614 0.002 1 277 . 43 ILE HD1 H 0.641 0.002 1 278 . 43 ILE CD1 C 10.803 0.02 1 279 . 43 ILE C C 168.498 0.02 1 280 . 44 VAL N N 127.491 0.02 1 281 . 44 VAL H H 8.585 0.014 1 282 . 44 VAL CA C 58.405 0.02 1 283 . 44 VAL HA H 4.290 0.005 1 284 . 44 VAL CB C 32.416 0.02 1 285 . 44 VAL HB H 1.799 0.007 1 286 . 44 VAL CG1 C 19.041 0.02 1 287 . 44 VAL HG1 H 0.866 0.002 1 288 . 44 VAL CG2 C 18.896 0.02 1 289 . 44 VAL HG2 H 0.859 0.019 1 290 . 44 VAL C C 172.724 0.001 1 291 . 45 ASP N N 128.575 0.02 1 292 . 45 ASP H H 9.578 0.013 1 293 . 45 ASP CA C 53.421 0.02 1 294 . 45 ASP HA H 4.131 0.006 1 295 . 45 ASP CB C 36.720 0.02 1 296 . 45 ASP HB2 H 2.823 0.012 1 297 . 45 ASP HB3 H 2.540 0.009 1 298 . 45 ASP C C 173.048 0.02 1 299 . 46 ASN N N 106.892 0.02 1 300 . 46 ASN H H 8.570 0.019 1 301 . 46 ASN CA C 52.641 0.02 1 302 . 46 ASN HA H 3.888 0.008 1 303 . 46 ASN CB C 35.262 0.02 1 304 . 46 ASN HB2 H 2.955 0.004 1 305 . 46 ASN HB3 H 2.816 0.011 1 306 . 46 ASN ND2 N 112.935 0.02 1 307 . 46 ASN HD21 H 7.427 0.019 1 308 . 46 ASN HD22 H 6.775 0.018 1 309 . 46 ASN C C 172.120 0.02 1 310 . 47 LYS N N 120.037 0.02 1 311 . 47 LYS H H 7.767 0.008 1 312 . 47 LYS CA C 52.377 0.02 1 313 . 47 LYS HA H 4.529 0.006 1 314 . 47 LYS CB C 32.887 0.02 1 315 . 47 LYS HB2 H 1.677 0.010 1 316 . 47 LYS HB3 H 1.340 0.009 1 317 . 47 LYS CG C 21.835 0.02 1 318 . 47 LYS HG2 H 1.524 0.002 1 319 . 47 LYS HG3 H 1.367 0.001 1 320 . 47 LYS CD C 26.550 0.02 1 321 . 47 LYS HD2 H 1.666 0.002 1 322 . 47 LYS CE C 39.584 0.02 1 323 . 47 LYS HE2 H 2.938 0.013 1 324 . 47 LYS C C 170.740 0.02 1 325 . 48 LYS N N 122.985 0.02 1 326 . 48 LYS H H 8.442 0.007 1 327 . 48 LYS CA C 54.380 0.02 1 328 . 48 LYS HA H 4.296 0.021 1 329 . 48 LYS CB C 32.373 0.02 1 330 . 48 LYS HB2 H 2.499 0.002 1 331 . 48 LYS HB3 H 2.311 0.003 1 332 . 48 LYS CG C 22.268 0.02 1 333 . 48 LYS HG2 H 1.483 0.228 1 334 . 48 LYS CD C 27.104 0.02 1 335 . 48 LYS HD2 H 1.605 0.004 1 336 . 48 LYS HD3 H 1.605 0.002 1 337 . 48 LYS CE C 39.519 0.02 1 338 . 48 LYS HE2 H 2.888 0.002 1 339 . 48 LYS HE3 H 2.888 0.002 1 340 . 48 LYS C C 171.529 0.02 1 341 . 49 LEU N N 126.906 0.02 1 342 . 49 LEU H H 8.636 0.020 1 343 . 49 LEU CA C 50.663 0.033 1 344 . 49 LEU HA H 4.698 0.010 1 345 . 49 LEU CB C 40.813 0.02 1 346 . 49 LEU HB2 H 1.587 0.003 1 347 . 49 LEU HB3 H 1.452 0.019 1 348 . 49 LEU HD1 H 0.818 0.002 2 349 . 49 LEU CD1 C 14.935 0.02 1 350 . 49 LEU CD2 C 14.900 0.02 1 351 . 49 LEU HD2 H 0.804 0.004 1 352 . 49 LEU C C 173.462 0.02 1 353 . 50 ALA CA C 53.173 0.02 1 354 . 50 ALA HA H 3.987 0.003 1 355 . 50 ALA CB C 15.324 0.02 1 356 . 50 ALA HB H 1.443 0.009 1 357 . 51 SER N N 108.600 0.02 1 358 . 51 SER H H 8.112 0.024 1 359 . 51 SER CA C 59.352 0.02 1 360 . 51 SER HA H 4.270 0.023 1 361 . 51 SER HB2 H 3.856 0.002 1 362 . 52 ALA N N 124.475 0.02 1 363 . 52 ALA H H 7.366 0.012 1 364 . 52 ALA CA C 48.029 0.02 1 365 . 52 ALA HA H 4.957 0.025 1 366 . 52 ALA CB C 17.354 0.02 1 367 . 52 ALA HB H 1.519 0.010 1 368 . 52 ALA C C 171.345 0.02 1 369 . 53 SER N N 109.636 0.02 1 370 . 53 SER H H 7.057 0.012 1 371 . 53 SER CA C 55.253 0.02 1 372 . 53 SER HA H 4.943 0.016 1 373 . 53 SER CB C 63.859 0.02 1 374 . 53 SER HB2 H 4.021 0.014 1 375 . 53 SER HB3 H 3.615 0.013 1 376 . 53 SER C C 170.351 0.02 1 377 . 54 ALA N N 121.934 0.02 1 378 . 54 ALA H H 7.967 0.018 1 379 . 54 ALA CA C 49.598 0.02 1 380 . 54 ALA HA H 4.263 0.009 1 381 . 54 ALA HB H 0.903 0.002 1 382 . 54 ALA CB C 20.492 0.02 1 383 . 54 ALA C C 168.735 0.02 1 384 . 55 GLN N N 116.480 0.02 1 385 . 55 GLN H H 8.208 0.012 1 386 . 55 GLN CA C 51.364 0.02 1 387 . 55 GLN HA H 4.861 0.008 1 388 . 55 GLN CB C 29.466 0.02 1 389 . 55 GLN HB2 H 1.848 0.019 1 390 . 55 GLN HB3 H 1.748 0.015 1 391 . 55 GLN CG C 32.033 0.02 1 392 . 55 GLN HG2 H 2.112 0.013 1 393 . 55 GLN NE2 N 111.490 0.02 1 394 . 55 GLN HE21 H 7.476 0.014 1 395 . 55 GLN HE22 H 6.668 0.025 1 396 . 55 GLN C C 172.159 0.02 1 397 . 56 ASN N N 121.494 0.02 1 398 . 56 ASN H H 9.717 0.014 1 399 . 56 ASN CA C 51.627 0.02 1 400 . 56 ASN HA H 3.818 0.005 1 401 . 56 ASN CB C 34.538 0.02 1 402 . 56 ASN HB2 H 2.758 0.008 1 403 . 56 ASN HB3 H 2.687 0.005 1 404 . 56 ASN ND2 N 114.621 0.02 1 405 . 56 ASN HD21 H 7.615 0.021 1 406 . 56 ASN HD22 H 6.894 0.021 1 407 . 56 ASN C C 172.181 0.02 1 408 . 57 TYR N N 122.443 0.02 1 409 . 57 TYR H H 9.270 0.010 1 410 . 57 TYR CA C 55.898 0.02 1 411 . 57 TYR HA H 4.197 0.005 1 412 . 57 TYR CB C 38.144 0.02 1 413 . 57 TYR HB2 H 3.074 0.010 1 414 . 57 TYR HB3 H 2.555 0.013 1 415 . 57 TYR CD1 C 130.460 0.02 1 416 . 57 TYR HD1 H 6.807 0.008 1 417 . 57 TYR CE1 C 115.900 0.02 1 418 . 57 TYR HE1 H 6.580 0.009 1 419 . 57 TYR HD2 H 6.801 0.002 3 420 . 57 TYR C C 170.349 0.02 1 421 . 58 GLU N N 127.118 0.02 1 422 . 58 GLU H H 7.676 0.019 1 423 . 58 GLU CA C 52.472 0.02 1 424 . 58 GLU HA H 4.852 0.011 1 425 . 58 GLU CB C 27.936 0.02 1 426 . 58 GLU HB2 H 1.682 0.124 1 427 . 58 GLU HB3 H 1.549 0.005 1 428 . 58 GLU CG C 33.758 0.02 1 429 . 58 GLU HG2 H 1.980 0.028 1 430 . 58 GLU C C 171.316 0.02 1 431 . 59 LEU N N 128.202 0.02 1 432 . 59 LEU H H 9.180 0.015 1 433 . 59 LEU CA C 51.002 0.02 1 434 . 59 LEU HA H 4.556 0.005 1 435 . 59 LEU CB C 43.395 0.02 1 436 . 59 LEU HB2 H 1.707 0.006 1 437 . 59 LEU CG C 24.882 0.02 1 438 . 59 LEU HG H 1.172 0.004 1 439 . 59 LEU HD1 H 0.619 0.002 2 440 . 59 LEU HD2 H 0.582 0.002 2 441 . 59 LEU CD1 C 23.900 0.02 1 442 . 59 LEU CD2 C 23.926 1.000 1 443 . 59 LEU C C 170.874 0.02 1 444 . 60 THR N N 122.714 0.02 1 445 . 60 THR H H 8.892 0.001 1 446 . 60 THR CA C 59.995 0.045 1 447 . 60 THR HA H 4.592 0.015 1 448 . 60 THR CB C 65.340 0.02 1 449 . 60 THR HB H 3.898 0.004 1 450 . 60 THR CG2 C 18.195 0.02 1 451 . 60 THR HG2 H 0.868 0.010 1 452 . 60 THR C C 171.202 0.02 1 453 . 61 ILE N N 132.099 0.02 1 454 . 61 ILE H H 9.365 0.012 1 455 . 61 ILE CA C 57.820 0.02 1 456 . 61 ILE HA H 3.614 0.010 1 457 . 61 ILE CB C 31.522 0.02 1 458 . 61 ILE HB H 2.423 0.002 1 459 . 61 ILE CG2 C 14.624 0.02 1 460 . 61 ILE HG2 H 0.771 0.015 1 461 . 61 ILE CG1 C 23.352 0.02 1 462 . 61 ILE HG12 H 1.802 0.007 1 463 . 61 ILE HG13 H 1.831 0.002 2 464 . 61 ILE HD1 H 0.655 0.002 1 465 . 61 ILE CD1 C 6.438 0.02 1 466 . 61 ILE C C 172.282 0.02 1 467 . 62 GLY N N 120.342 0.02 1 468 . 62 GLY H H 9.678 0.016 1 469 . 62 GLY CA C 42.653 0.02 1 470 . 62 GLY HA2 H 3.747 0.405 1 471 . 62 GLY HA3 H 4.574 0.031 1 472 . 62 GLY C C 173.992 0.02 1 473 . 63 SER N N 115.463 0.02 1 474 . 63 SER H H 7.897 0.014 1 475 . 63 SER CA C 56.990 0.02 1 476 . 63 SER HA H 4.184 0.005 1 477 . 63 SER CB C 62.288 0.02 1 478 . 63 SER HB2 H 3.841 0.209 1 479 . 63 SER HB3 H 3.843 0.015 1 480 . 63 SER C C 171.225 0.02 1 481 . 64 ASN N N 123.628 0.02 1 482 . 64 ASN H H 10.807 0.020 1 483 . 64 ASN CA C 51.743 0.02 1 484 . 64 ASN HA H 4.591 0.005 1 485 . 64 ASN CB C 34.304 0.02 1 486 . 64 ASN HB2 H 2.978 0.004 1 487 . 64 ASN HB3 H 2.869 0.003 1 488 . 64 ASN ND2 N 114.862 0.02 1 489 . 64 ASN HD21 H 7.560 0.019 1 490 . 64 ASN HD22 H 6.864 0.014 1 491 . 64 ASN C C 172.572 0.02 1 492 . 65 SER N N 113.126 0.02 1 493 . 65 SER H H 8.452 0.016 1 494 . 65 SER CA C 55.867 0.02 1 495 . 65 SER HA H 4.406 0.027 1 496 . 65 SER CB C 61.380 0.02 1 497 . 65 SER HB2 H 3.774 0.003 1 498 . 65 SER C C 172.600 0.02 1 499 . 66 PHE N N 122.951 0.02 1 500 . 66 PHE H H 8.144 0.019 1 501 . 66 PHE CA C 52.984 0.02 1 502 . 66 PHE HA H 4.864 0.008 1 503 . 66 PHE CB C 38.427 0.014 1 504 . 66 PHE HB2 H 2.883 0.004 1 505 . 66 PHE HB3 H 2.587 0.009 1 506 . 66 PHE CD1 C 127.300 0.02 1 507 . 66 PHE HD1 H 6.052 0.005 1 508 . 66 PHE CE1 C 128.520 0.02 1 509 . 66 PHE HE1 H 6.134 0.001 1 510 . 66 PHE CZ C 126.820 0.02 1 511 . 66 PHE HZ H 6.156 0.003 1 512 . 66 PHE C C 171.423 0.02 1 513 . 67 ILE N N 114.862 0.02 1 514 . 67 ILE H H 6.760 0.013 1 515 . 67 ILE CA C 58.961 0.02 1 516 . 67 ILE HA H 4.053 0.005 1 517 . 67 ILE CB C 37.432 0.02 1 518 . 67 ILE HB H 1.690 0.009 1 519 . 67 ILE HG2 H 0.823 0.002 1 520 . 67 ILE CG2 C 15.456 0.02 1 521 . 67 ILE CG1 C 22.842 0.02 1 522 . 67 ILE HG12 H 0.552 0.008 1 523 . 67 ILE HG13 H 1.028 0.005 1 524 . 67 ILE CD1 C 11.574 0.02 1 525 . 67 ILE HD1 H 0.306 0.010 1 526 . 68 LYS N N 126.508 0.02 1 527 . 68 LYS H H 8.804 0.002 1 528 . 68 LYS CA C 56.230 0.02 1 529 . 68 LYS HA H 3.997 0.012 1 530 . 68 LYS CB C 29.323 0.02 1 531 . 68 LYS HB2 H 1.811 0.005 1 532 . 68 LYS HB3 H 1.714 0.002 1 533 . 68 LYS CG C 22.112 0.02 1 534 . 68 LYS HG2 H 1.320 0.012 1 535 . 68 LYS HG3 H 1.453 0.005 1 536 . 68 LYS CD C 27.104 0.02 1 537 . 68 LYS HD2 H 1.569 0.005 1 538 . 68 LYS C C 173.081 0.02 1 539 . 69 GLY N N 113.024 0.02 1 540 . 69 GLY H H 8.679 0.022 1 541 . 69 GLY CA C 42.175 0.02 1 542 . 69 GLY HA2 H 4.309 0.008 1 543 . 69 GLY HA3 H 3.499 0.007 1 544 . 69 GLY C C 173.528 0.02 1 545 . 70 PHE N N 123.357 0.02 1 546 . 70 PHE H H 8.097 0.010 1 547 . 70 PHE CA C 58.727 0.02 1 548 . 70 PHE HA H 3.899 0.010 1 549 . 70 PHE CB C 37.697 0.02 1 550 . 70 PHE HB2 H 3.246 0.009 1 551 . 70 PHE HB3 H 2.399 0.010 1 552 . 70 PHE CD1 C 128.270 0.02 1 553 . 70 PHE HD1 H 6.164 0.007 1 554 . 70 PHE CE1 C 127.800 0.02 1 555 . 70 PHE HE1 H 5.650 0.010 1 556 . 70 PHE CZ C 125.850 0.02 1 557 . 70 PHE HZ H 5.645 0.002 1 558 . 70 PHE C C 172.127 0.02 1 559 . 71 GLU N N 115.362 0.02 1 560 . 71 GLU H H 8.937 0.015 1 561 . 71 GLU CA C 57.610 0.02 1 562 . 71 GLU HA H 3.605 0.008 1 563 . 71 GLU CB C 27.623 0.02 1 564 . 71 GLU HB2 H 2.131 0.009 1 565 . 71 GLU HB3 H 2.283 0.046 1 566 . 71 GLU CG C 36.533 0.02 1 567 . 71 GLU HG2 H 2.276 0.002 1 568 . 71 GLU HG3 H 2.346 0.006 1 569 . 71 GLU C C 172.791 0.02 1 570 . 72 THR N N 107.603 0.02 1 571 . 72 THR H H 7.716 0.017 1 572 . 72 THR CA C 62.281 0.02 1 573 . 72 THR HA H 3.800 0.009 1 574 . 72 THR CB C 65.376 0.02 1 575 . 72 THR HB H 3.992 0.009 1 576 . 72 THR CG2 C 19.894 0.02 1 577 . 72 THR HG2 H 1.196 0.003 1 578 . 72 THR C C 175.666 0.02 1 579 . 73 GLY N N 108.890 0.02 1 580 . 73 GLY H H 7.265 0.011 1 581 . 73 GLY CA C 43.467 0.02 1 582 . 73 GLY HA2 H 3.864 0.010 1 583 . 73 GLY HA3 H 3.473 0.005 1 584 . 73 GLY C C 174.113 0.02 1 585 . 74 LEU N N 117.394 0.02 1 586 . 74 LEU H H 7.176 0.012 1 587 . 74 LEU CA C 51.974 0.02 1 588 . 74 LEU HA H 4.150 0.004 1 589 . 74 LEU CB C 39.095 0.02 1 590 . 74 LEU HB2 H 1.453 0.012 1 591 . 74 LEU HB3 H 1.453 0.098 1 592 . 74 LEU CG C 23.686 0.02 1 593 . 74 LEU HG H 0.500 0.004 1 594 . 74 LEU HD1 H 0.381 0.002 2 595 . 74 LEU CD1 C 20.752 0.02 1 596 . 74 LEU HD2 H 0.378 0.016 1 597 . 74 LEU C C 170.132 0.02 1 598 . 75 ILE N N 116.954 0.02 1 599 . 75 ILE H H 6.674 0.019 1 600 . 75 ILE CA C 61.235 0.02 1 601 . 75 ILE HA H 3.090 0.008 1 602 . 75 ILE CB C 34.335 0.02 1 603 . 75 ILE HB H 1.741 0.026 1 604 . 75 ILE HG2 H 0.945 0.002 1 605 . 75 ILE CG2 C 14.711 0.008 1 606 . 75 ILE CG1 C 27.061 0.02 1 607 . 75 ILE HG12 H 0.931 0.008 1 608 . 75 ILE CD1 C 9.790 0.02 1 609 . 75 ILE HD1 H 0.745 0.007 1 610 . 75 ILE C C 173.352 0.02 1 611 . 76 ALA N N 122.510 0.02 1 612 . 76 ALA H H 9.089 0.019 1 613 . 76 ALA CA C 51.627 0.02 1 614 . 76 ALA HA H 3.779 0.011 1 615 . 76 ALA CB C 14.624 0.02 1 616 . 76 ALA HB H 1.568 0.002 1 617 . 76 ALA C C 173.948 0.02 1 618 . 77 MET N N 118.513 0.02 1 619 . 77 MET H H 7.846 0.011 1 620 . 77 MET CA C 54.847 0.02 1 621 . 77 MET HA H 4.178 0.004 1 622 . 77 MET CB C 27.104 0.02 1 623 . 77 MET HB2 H 1.893 0.007 1 624 . 77 MET HB3 H 1.966 0.011 1 625 . 77 MET CG C 32.471 1.013 1 626 . 77 MET HG2 H 2.175 0.009 1 627 . 77 MET CE C 22.504 0.02 1 628 . 77 MET HE H 1.298 0.002 1 629 . 77 MET C C 173.148 0.02 1 630 . 78 LYS N N 116.954 0.02 1 631 . 78 LYS H H 7.729 0.017 1 632 . 78 LYS CA C 51.476 0.02 1 633 . 78 LYS HA H 4.732 0.005 1 634 . 78 LYS CB C 32.799 0.02 1 635 . 78 LYS HB2 H 1.833 0.002 1 636 . 78 LYS HB3 H 1.479 0.002 1 637 . 78 LYS CG C 22.667 0.02 1 638 . 78 LYS HG2 H 1.390 0.010 1 639 . 78 LYS CD C 27.190 0.02 1 640 . 78 LYS CE C 39.584 0.02 1 641 . 78 LYS HE2 H 2.891 0.014 1 642 . 78 LYS C C 171.312 0.02 1 643 . 79 VAL N N 120.003 0.02 1 644 . 79 VAL H H 8.814 0.018 1 645 . 79 VAL CA C 63.306 0.02 1 646 . 79 VAL HA H 3.199 0.007 1 647 . 79 VAL CB C 28.768 0.02 1 648 . 79 VAL HB H 1.797 0.009 1 649 . 79 VAL CG1 C 19.062 0.02 1 650 . 79 VAL HG1 H 0.842 0.001 1 651 . 79 VAL CG2 C 20.431 0.020 1 652 . 79 VAL HG2 H 0.866 0.002 1 653 . 79 VAL C C 173.532 0.02 1 654 . 80 ASN N N 117.767 0.02 1 655 . 80 ASN H H 9.298 0.111 1 656 . 80 ASN CA C 53.008 0.02 1 657 . 80 ASN HA H 4.193 0.009 1 658 . 80 ASN CB C 34.460 0.02 1 659 . 80 ASN HB2 H 2.926 0.012 1 660 . 80 ASN HB3 H 3.286 0.010 1 661 . 80 ASN ND2 N 113.658 0.02 1 662 . 80 ASN HD21 H 7.606 0.019 1 663 . 80 ASN HD22 H 6.933 0.017 1 664 . 80 ASN C C 174.028 0.02 1 665 . 81 GLN N N 120.493 0.02 1 666 . 81 GLN H H 8.205 0.009 1 667 . 81 GLN CA C 54.083 0.02 1 668 . 81 GLN HA H 4.279 0.008 1 669 . 81 GLN CB C 27.536 0.067 1 670 . 81 GLN HB2 H 2.273 0.006 1 671 . 81 GLN HB3 H 2.075 0.007 1 672 . 81 GLN HG2 H 2.475 0.010 1 673 . 81 GLN HG3 H 2.277 0.007 1 674 . 81 GLN NE2 N 111.249 0.02 1 675 . 81 GLN HE21 H 7.763 0.015 1 676 . 81 GLN HE22 H 7.003 0.013 1 677 . 81 GLN C C 171.707 0.02 1 678 . 82 LYS N N 120.511 0.02 1 679 . 82 LYS H H 8.087 0.020 1 680 . 82 LYS CA C 51.433 0.02 1 681 . 82 LYS HA H 5.506 0.014 1 682 . 82 LYS CB C 32.920 0.006 1 683 . 82 LYS HB2 H 1.640 0.084 1 684 . 82 LYS HB3 H 1.751 0.002 1 685 . 82 LYS CG C 22.495 0.02 1 686 . 82 LYS HG2 H 1.250 0.010 1 687 . 82 LYS HD2 H 1.571 0.002 1 688 . 82 LYS HE2 H 2.798 0.007 1 689 . 83 LYS N N 125.424 0.02 1 690 . 83 LYS H H 9.115 0.021 1 691 . 83 LYS CA C 52.618 0.02 1 692 . 83 LYS HA H 4.552 0.007 1 693 . 83 LYS CB C 35.539 0.02 1 694 . 83 LYS HB2 H 1.521 0.002 1 695 . 83 LYS HB3 H 1.528 0.002 1 696 . 83 LYS CG C 23.169 0.02 1 697 . 83 LYS HG2 H 1.287 0.006 1 698 . 83 LYS CD C 26.827 0.02 1 699 . 83 LYS HD2 H 1.517 0.231 1 700 . 83 LYS CE C 39.584 0.02 1 701 . 83 LYS HE2 H 2.912 0.028 1 702 . 83 LYS HE3 H 2.870 0.002 1 703 . 83 LYS C C 173.146 0.02 1 704 . 84 THR N N 120.037 0.02 1 705 . 84 THR H H 8.380 0.008 1 706 . 84 THR CA C 58.571 0.02 1 707 . 84 THR HA H 5.346 0.007 1 708 . 84 THR CB C 67.149 0.02 1 709 . 84 THR HB H 3.836 0.007 1 710 . 84 THR CG2 C 19.257 0.02 1 711 . 84 THR HG2 H 1.032 0.014 1 712 . 84 THR C C 170.893 0.02 1 713 . 85 LEU N N 126.508 0.02 1 714 . 85 LEU H H 9.345 0.010 1 715 . 85 LEU CA C 50.647 0.02 1 716 . 85 LEU HA H 4.606 0.009 1 717 . 85 LEU CB C 42.912 0.02 1 718 . 85 LEU HB2 H 1.583 0.008 1 719 . 85 LEU CG C 24.473 0.02 1 720 . 85 LEU HG H 1.259 0.010 1 721 . 85 LEU CD1 C 21.280 0.02 1 722 . 85 LEU HD1 H 0.606 0.008 1 723 . 85 LEU CD2 C 23.776 0.02 1 724 . 85 LEU HD2 H 0.282 0.004 1 725 . 85 LEU C C 171.020 0.02 1 726 . 86 ALA N N 127.728 0.02 1 727 . 86 ALA H H 8.485 0.016 1 728 . 86 ALA CA C 48.664 0.02 1 729 . 86 ALA HA H 4.965 0.002 1 730 . 86 ALA CB C 16.066 0.02 1 731 . 86 ALA HB H 1.256 0.007 1 732 . 86 ALA C C 171.182 0.02 1 733 . 87 LEU N N 124.035 0.02 1 734 . 87 LEU H H 8.608 0.012 1 735 . 87 LEU CA C 50.133 0.02 1 736 . 87 LEU HA H 4.840 0.007 1 737 . 87 LEU CB C 43.425 0.035 1 738 . 87 LEU HB2 H 1.609 0.027 1 739 . 87 LEU HB3 H 1.350 0.016 1 740 . 87 LEU CG C 19.894 0.02 1 741 . 87 LEU HG H 0.895 0.005 1 742 . 87 LEU CD1 C 11.851 0.02 1 743 . 87 LEU HD1 H 0.303 0.011 1 744 . 87 LEU CD2 C 21.608 4.599 1 745 . 87 LEU HD2 H 0.743 0.004 1 746 . 87 LEU C C 172.921 0.02 1 747 . 88 THR N N 113.735 0.02 1 748 . 88 THR H H 7.661 0.017 1 749 . 88 THR CA C 59.134 0.02 1 750 . 88 THR HA H 4.684 0.006 1 751 . 88 THR CB C 68.899 0.02 1 752 . 88 THR HB H 3.562 0.004 1 753 . 88 THR CG2 C 18.677 0.02 1 754 . 88 THR HG2 H 0.908 0.011 1 755 . 88 THR C C 172.700 0.02 1 756 . 89 PHE N N 125.865 0.02 1 757 . 89 PHE H H 8.659 0.026 1 758 . 89 PHE CA C 56.126 0.02 1 759 . 89 PHE HA H 4.096 0.011 1 760 . 89 PHE CB C 36.413 0.02 1 761 . 89 PHE HB2 H 3.253 0.007 1 762 . 89 PHE HB3 H 2.285 0.004 1 763 . 89 PHE CD1 C 129.500 0.02 1 764 . 89 PHE HD1 H 6.489 0.012 1 765 . 89 PHE CE1 C 128.030 0.02 1 766 . 89 PHE HE1 H 6.801 0.009 1 767 . 89 PHE CZ C 125.600 0.02 1 768 . 89 PHE HZ H 6.963 0.009 1 769 . 89 PHE C C 170.968 0.02 1 770 . 90 PRO CD C 48.181 0.02 1 771 . 90 PRO CA C 60.106 0.02 1 772 . 90 PRO HA H 4.612 0.010 1 773 . 90 PRO CB C 30.432 0.02 1 774 . 90 PRO HB2 H 2.417 0.250 1 775 . 90 PRO HB3 H 2.409 0.008 1 776 . 90 PRO CG C 25.163 0.02 1 777 . 90 PRO HG2 H 2.424 0.011 1 778 . 90 PRO HG3 H 2.254 0.006 1 779 . 90 PRO HD2 H 3.604 0.009 1 780 . 90 PRO HD3 H 3.854 0.017 1 781 . 91 SER N N 118.072 0.02 1 782 . 91 SER H H 9.109 0.016 1 783 . 91 SER CA C 59.325 0.02 1 784 . 91 SER HA H 4.226 0.022 1 785 . 91 SER CB C 60.147 0.02 1 786 . 91 SER HB2 H 3.837 0.073 1 787 . 91 SER HB3 H 3.827 0.008 1 788 . 91 SER C C 175.561 0.02 1 789 . 92 ASP N N 116.581 0.02 1 790 . 92 ASP H H 7.972 0.019 1 791 . 92 ASP CA C 48.839 0.02 1 792 . 92 ASP HA H 4.649 0.022 1 793 . 92 ASP CB C 36.894 0.02 1 794 . 92 ASP HB2 H 2.921 0.006 1 795 . 92 ASP HB3 H 2.392 0.009 1 796 . 92 ASP C C 174.037 0.02 1 797 . 93 TYR N N 119.732 0.02 1 798 . 93 TYR H H 7.288 0.015 1 799 . 93 TYR CA C 57.158 0.02 1 800 . 93 TYR HA H 4.353 0.011 1 801 . 93 TYR CB C 36.566 0.02 1 802 . 93 TYR HB2 H 2.391 0.002 1 803 . 93 TYR HB3 H 3.331 0.482 1 804 . 93 TYR CD1 C 129.500 0.02 1 805 . 93 TYR HD1 H 7.045 0.008 1 806 . 93 TYR CE1 C 117.350 0.02 1 807 . 93 TYR HE1 H 6.486 0.008 1 808 . 93 TYR C C 173.439 0.02 1 809 . 94 HIS N N 120.207 0.02 1 810 . 94 HIS H H 7.089 0.024 1 811 . 94 HIS CA C 56.091 0.02 1 812 . 94 HIS HA H 4.052 0.006 1 813 . 94 HIS CB C 26.444 0.02 1 814 . 94 HIS HB2 H 2.823 0.002 1 815 . 94 HIS HB3 H 3.014 0.013 1 816 . 94 HIS CD2 C 116.140 0.02 1 817 . 94 HIS HD2 H 6.499 0.009 1 818 . 94 HIS C C 172.576 0.02 1 819 . 95 VAL N N 120.071 0.02 1 820 . 95 VAL H H 5.387 0.013 1 821 . 95 VAL CA C 58.961 0.02 1 822 . 95 VAL HA H 3.931 0.020 1 823 . 95 VAL CB C 28.340 0.02 1 824 . 95 VAL HB H 1.694 0.005 1 825 . 95 VAL CG1 C 17.070 0.02 1 826 . 95 VAL HG1 H 0.563 0.371 1 827 . 95 VAL CG2 C 18.887 0.02 1 828 . 95 VAL HG2 H 0.560 0.010 1 829 . 95 VAL C C 171.949 0.02 1 830 . 96 LYS N N 129.558 0.02 1 831 . 96 LYS H H 8.496 0.014 1 832 . 96 LYS CA C 57.511 0.02 1 833 . 96 LYS HA H 3.655 0.003 1 834 . 96 LYS CB C 29.418 0.02 1 835 . 96 LYS HB2 H 1.718 0.059 1 836 . 96 LYS HB3 H 1.719 0.002 1 837 . 96 LYS CG C 21.971 0.02 1 838 . 96 LYS HG2 H 1.329 0.001 1 839 . 96 LYS CD C 26.309 0.02 1 840 . 96 LYS HD2 H 1.310 0.002 1 841 . 96 LYS CE C 39.519 0.02 1 842 . 96 LYS HE2 H 2.906 0.002 1 843 . 96 LYS HE3 H 2.906 0.002 1 844 . 96 LYS C C 173.038 0.02 1 845 . 97 GLU N N 115.226 0.02 1 846 . 97 GLU H H 9.238 0.016 1 847 . 97 GLU CA C 56.007 0.02 1 848 . 97 GLU HA H 4.008 0.005 1 849 . 97 GLU CB C 25.662 0.02 1 850 . 97 GLU HB2 H 1.893 0.004 1 851 . 97 GLU HB3 H 1.912 0.002 2 852 . 97 GLU CG C 33.622 0.02 1 853 . 97 GLU HG2 H 2.131 0.002 1 854 . 97 GLU HG3 H 2.131 0.002 1 855 . 97 GLU C C 175.972 0.02 1 856 . 98 LEU N N 117.090 0.02 1 857 . 98 LEU H H 7.292 0.013 1 858 . 98 LEU CA C 51.018 0.02 1 859 . 98 LEU HA H 4.161 0.004 1 860 . 98 LEU CB C 40.062 0.02 1 861 . 98 LEU HB2 H 1.018 0.003 1 862 . 98 LEU CG C 19.806 0.02 1 863 . 98 LEU HG H 0.707 0.009 1 864 . 98 LEU HD1 H 0.543 0.002 2 865 . 98 LEU HD2 H 0.360 0.002 2 866 . 98 LEU CD1 C 20.151 0.02 1 867 . 98 LEU CD2 C 22.452 0.02 1 868 . 98 LEU C C 173.451 0.02 1 869 . 99 GLN N N 117.225 0.02 1 870 . 99 GLN H H 7.071 0.015 1 871 . 99 GLN CA C 55.450 0.02 1 872 . 99 GLN HA H 3.761 0.011 1 873 . 99 GLN CB C 25.112 0.02 1 874 . 99 GLN HB2 H 1.966 0.134 1 875 . 99 GLN HB3 H 1.976 0.011 1 876 . 99 GLN CG C 32.794 0.116 1 877 . 99 GLN HG2 H 2.403 0.011 1 878 . 99 GLN HG3 H 2.767 0.011 1 879 . 99 GLN NE2 N 107.154 0.02 1 880 . 99 GLN HE21 H 7.761 0.018 1 881 . 99 GLN HE22 H 6.542 0.027 1 882 . 99 GLN C C 172.729 0.02 1 883 . 100 SER N N 111.838 0.02 1 884 . 100 SER H H 6.831 0.011 1 885 . 100 SER CA C 58.005 0.02 1 886 . 100 SER HA H 4.047 0.007 1 887 . 100 SER HB2 H 4.163 0.002 1 888 . 100 SER C C 174.119 0.02 1 889 . 101 LYS N N 120.816 0.02 1 890 . 101 LYS H H 7.913 0.011 1 891 . 101 LYS CA C 50.677 0.02 1 892 . 101 LYS HA H 4.615 0.009 1 893 . 101 LYS CB C 31.819 0.02 1 894 . 101 LYS HB2 H 1.739 0.402 1 895 . 101 LYS HB3 H 1.682 0.002 1 896 . 101 LYS CG C 18.510 0.02 1 897 . 101 LYS HG2 H 0.892 0.010 1 898 . 101 LYS C C 170.396 0.02 1 899 . 102 PRO CD C 48.805 0.028 1 900 . 102 PRO CA C 60.384 0.02 1 901 . 102 PRO HA H 4.754 0.011 1 902 . 102 PRO CB C 29.046 0.02 1 903 . 102 PRO HB2 H 1.839 0.001 1 904 . 102 PRO HB3 H 2.311 0.011 1 905 . 102 PRO CG C 24.886 0.02 1 906 . 102 PRO HG2 H 1.941 0.014 1 907 . 102 PRO HG3 H 2.102 0.006 1 908 . 102 PRO HD2 H 3.821 0.013 1 909 . 102 PRO HD3 H 3.630 0.005 1 910 . 103 VAL N N 121.223 0.02 1 911 . 103 VAL H H 8.389 0.001 1 912 . 103 VAL CA C 55.946 0.02 1 913 . 103 VAL HA H 4.606 0.010 1 914 . 103 VAL CB C 31.565 0.02 1 915 . 103 VAL HB H 1.527 0.006 1 916 . 103 VAL HG1 H -0.264 0.002 2 917 . 103 VAL HG2 H -0.219 0.002 2 918 . 103 VAL CG1 C 15.389 0.02 1 919 . 103 VAL CG2 C 16.976 0.02 1 920 . 103 VAL C C 172.071 0.02 1 921 . 104 THR N N 122.477 0.02 1 922 . 104 THR H H 8.173 0.019 1 923 . 104 THR CA C 57.732 0.02 1 924 . 104 THR HA H 5.003 0.008 1 925 . 104 THR CB C 67.955 0.02 1 926 . 104 THR HB H 3.767 0.004 1 927 . 104 THR CG2 C 19.406 0.02 1 928 . 104 THR HG2 H 0.980 0.002 1 929 . 104 THR C C 171.743 0.02 1 930 . 105 PHE N N 122.781 0.02 1 931 . 105 PHE H H 9.388 0.013 1 932 . 105 PHE CA C 53.592 0.02 1 933 . 105 PHE HA H 5.826 0.007 1 934 . 105 PHE CB C 39.307 0.02 1 935 . 105 PHE HB2 H 2.684 0.005 1 936 . 105 PHE HB3 H 2.553 0.011 1 937 . 105 PHE CD1 C 129.200 0.02 1 938 . 105 PHE HD1 H 6.940 0.313 1 939 . 105 PHE CE1 C 129.500 0.02 1 940 . 105 PHE HE1 H 7.256 0.010 1 941 . 105 PHE CZ C 127.060 0.02 1 942 . 105 PHE HZ H 6.849 0.003 1 943 . 105 PHE HD2 H 6.982 0.002 3 944 . 105 PHE HE2 H 7.248 0.002 3 945 . 105 PHE C C 170.689 0.02 1 946 . 106 GLU N N 122.341 0.02 1 947 . 106 GLU H H 8.956 0.008 1 948 . 106 GLU CA C 52.875 0.02 1 949 . 106 GLU HA H 4.919 0.008 1 950 . 106 GLU CB C 28.214 0.02 1 951 . 106 GLU HB2 H 1.946 0.010 1 952 . 106 GLU HB3 H 1.967 0.002 2 953 . 106 GLU CG C 33.622 0.02 1 954 . 106 GLU HG2 H 2.114 0.017 1 955 . 106 GLU HG3 H 2.131 0.002 2 956 . 107 VAL N N 126.678 0.02 1 957 . 107 VAL H H 9.276 0.010 1 958 . 107 VAL CA C 58.312 0.02 1 959 . 107 VAL HA H 5.093 0.006 1 960 . 107 VAL CB C 32.243 0.02 1 961 . 107 VAL HB H 1.770 0.010 1 962 . 107 VAL HG2 H 0.638 0.002 2 963 . 107 VAL CG1 C 19.354 0.02 1 964 . 107 VAL HG1 H 0.668 0.004 1 965 . 107 VAL CG2 C 19.062 0.02 1 966 . 107 VAL C C 173.360 0.02 1 967 . 108 VAL N N 124.916 0.02 1 968 . 108 VAL H H 9.052 0.015 1 969 . 108 VAL CA C 58.082 0.02 1 970 . 108 VAL HA H 4.876 0.007 1 971 . 108 VAL CB C 32.923 0.02 1 972 . 108 VAL HB H 1.924 0.011 1 973 . 108 VAL CG1 C 18.622 0.02 1 974 . 108 VAL HG1 H 0.837 0.025 1 975 . 108 VAL HG2 H 0.837 0.004 1 976 . 108 VAL C C 171.102 0.02 1 977 . 109 LEU N N 126.745 0.02 1 978 . 109 LEU H H 7.752 0.013 1 979 . 109 LEU CA C 51.887 0.02 1 980 . 109 LEU HA H 4.700 0.012 1 981 . 109 LEU CB C 39.029 0.02 1 982 . 109 LEU HB2 H 2.248 0.006 1 983 . 109 LEU CG C 25.995 0.02 1 984 . 109 LEU HG H 1.190 0.006 1 985 . 109 LEU CD1 C 23.776 0.02 1 986 . 109 LEU HD1 H 0.594 0.005 1 987 . 109 LEU CD2 C 23.776 0.02 1 988 . 109 LEU HD2 H 0.624 0.008 1 989 . 109 LEU C C 172.386 0.02 1 990 . 110 LYS N N 127.796 0.02 1 991 . 110 LYS H H 9.351 0.010 1 992 . 110 LYS CA C 53.420 0.02 1 993 . 110 LYS HA H 4.419 0.012 1 994 . 110 LYS CB C 29.046 0.02 1 995 . 110 LYS HB2 H 1.514 0.002 1 996 . 110 LYS HB3 H 1.711 0.101 1 997 . 110 LYS CG C 20.726 0.02 1 998 . 110 LYS HG2 H 1.326 0.007 1 999 . 110 LYS HG3 H 1.453 0.004 1 1000 . 110 LYS CD C 24.608 0.02 1 1001 . 110 LYS HD3 H 1.581 0.002 1 1002 . 110 LYS CE C 38.344 0.02 1 1003 . 110 LYS HE2 H 2.882 0.003 1 1004 . 110 LYS C C 171.915 0.02 1 1005 . 111 ALA N N 117.394 0.02 1 1006 . 111 ALA H H 7.966 0.006 1 1007 . 111 ALA CA C 49.795 0.02 1 1008 . 111 ALA HA H 4.328 0.009 1 1009 . 111 ALA CB C 19.295 0.02 1 1010 . 111 ALA HB H 1.267 0.008 1 1011 . 111 ALA C C 170.441 0.02 1 1012 . 112 ILE N N 118.784 0.02 1 1013 . 112 ILE H H 8.106 0.016 1 1014 . 112 ILE CA C 57.777 0.02 1 1015 . 112 ILE HA H 4.573 0.004 1 1016 . 112 ILE CB C 38.312 0.02 1 1017 . 112 ILE HB H 1.392 0.007 1 1018 . 112 ILE CG2 C 14.795 0.02 1 1019 . 112 ILE HG2 H 0.800 0.014 1 1020 . 112 ILE CD1 C 11.296 0.02 1 1021 . 112 ILE HD1 H 0.626 0.008 1 1022 . 112 ILE C C 170.774 0.02 1 1023 . 113 LYS N N 133.589 0.02 1 1024 . 113 LYS H H 9.121 0.020 1 1025 . 113 LYS CA C 55.414 0.02 1 1026 . 113 LYS HA H 4.108 0.003 1 1027 . 113 LYS CB C 31.786 0.02 1 1028 . 113 LYS HB2 H 1.641 0.242 1 1029 . 113 LYS HB3 H 1.759 0.002 1 1030 . 113 LYS CG C 23.123 0.02 1 1031 . 113 LYS HG2 H 1.224 0.009 1 1032 . 113 LYS HD2 H 1.518 0.002 1 1033 . 113 LYS C C 172.484 0.02 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_couplings_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H . _Mol_system_component_name 'trigger factor' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 14 LYS H 14 LYS HA 6.3 . . 0.1 2 3JHNHA 16 ALA H 16 ALA HA 3.3 . . 0.1 3 3JHNHA 17 LYS H 17 LYS HA 5.5 . . 0.1 4 3JHNHA 19 LYS H 19 LYS HA 5.1 . . 0.1 5 3JHNHA 23 VAL H 23 VAL HA 6.8 . . 0.1 6 3JHNHA 24 ASP H 24 ASP HA 5.6 . . 0.1 7 3JHNHA 25 VAL H 25 VAL HA 6.3 . . 0.1 8 3JHNHA 26 SER H 26 SER HA 1.3 . . 0.1 9 3JHNHA 27 ASP H 27 ASP HA 3.1 . . 0.1 10 3JHNHA 28 LYS H 28 LYS HA 3.7 . . 0.1 11 3JHNHA 29 LYS H 29 LYS HA 3.2 . . 0.1 12 3JHNHA 31 ALA H 31 ALA HA 8.3 . . 0.1 13 3JHNHA 33 GLY H 33 GLY HA1 1.04 . . 0.1 14 3JHNHA 33 GLY H 33 GLY HA2 5.95 . . 0.1 15 3JHNHA 34 ASP H 34 ASP HA 5.4 . . 0.1 16 3JHNHA 35 ILE H 35 ILE HA 8.2 . . 0.1 17 3JHNHA 36 ALA H 36 ALA HA 7.8 . . 0.1 18 3JHNHA 37 ILE H 37 ILE HA 8.1 . . 0.1 19 3JHNHA 38 ILE H 38 ILE HA 10.1 . . 0.1 20 3JHNHA 39 ASP H 39 ASP HA 8.8 . . 0.1 21 3JHNHA 40 PHE H 40 PHE HA 6.2 . . 0.1 22 3JHNHA 41 THR H 41 THR HA 8.9 . . 0.1 23 3JHNHA 42 GLY H 42 GLY HA1 16.5 . . 0.1 24 3JHNHA 42 GLY H 42 GLY HA2 4.5 . . 0.1 25 3JHNHA 43 ILE H 43 ILE HA 8.8 . . 0.1 26 3JHNHA 44 VAL H 44 VAL HA 8.1 . . 0.1 27 3JHNHA 45 ASP H 45 ASP HA 3.6 . . 0.1 28 3JHNHA 46 ASN H 46 ASN HA 6.0 . . 0.1 29 3JHNHA 47 LYS H 47 LYS HA 8.2 . . 0.1 30 3JHNHA 48 LYS H 48 LYS HA 3.9 . . 0.1 31 3JHNHA 49 LEU H 49 LEU HA 8.2 . . 0.1 32 3JHNHA 52 ALA H 52 ALA HA 9.5 . . 0.1 33 3JHNHA 53 SER H 53 SER HA 8.5 . . 0.1 34 3JHNHA 54 ALA H 54 ALA HA 4.6 . . 0.1 35 3JHNHA 55 GLN H 55 GLN HA 8.7 . . 0.1 36 3JHNHA 57 TYR H 57 TYR HA 6.6 . . 0.1 37 3JHNHA 58 GLU H 58 GLU HA 7.3 . . 0.1 38 3JHNHA 59 LEU H 59 LEU HA 8.0 . . 0.1 39 3JHNHA 60 THR H 60 THR HA 5.6 . . 0.1 40 3JHNHA 62 GLY H 62 GLY HA1 5.0 . . 0.1 41 3JHNHA 62 GLY H 62 GLY HA2 8.9 . . 0.1 42 3JHNHA 63 SER H 63 SER HA 5.8 . . 0.1 43 3JHNHA 65 SER H 65 SER HA 6.6 . . 0.1 44 3JHNHA 66 PHE H 66 PHE HA 7.4 . . 0.1 45 3JHNHA 69 GLY H 69 GLY HA1 5.1 . . 0.1 46 3JHNHA 69 GLY H 69 GLY HA2 7.2 . . 0.1 47 3JHNHA 73 GLY H 73 GLY HA1 4.4 . . 0.1 48 3JHNHA 73 GLY H 73 GLY HA2 3.2 . . 0.1 49 3JHNHA 74 LEU H 74 LEU HA 6.0 . . 0.1 50 3JHNHA 77 MET H 77 MET HA 4.1 . . 0.1 51 3JHNHA 78 LYS H 78 LYS HA 9.0 . . 0.1 52 3JHNHA 80 ASN H 80 ASN HA 3.6 . . 0.1 53 3JHNHA 81 GLN H 81 GLN HA 6.4 . . 0.1 54 3JHNHA 82 LYS H 82 LYS HA 8.0 . . 0.1 55 3JHNHA 83 LYS H 83 LYS HA 7.5 . . 0.1 56 3JHNHA 84 THR H 84 THR HA 8.7 . . 0.1 57 3JHNHA 85 LEU H 85 LEU HA 8.4 . . 0.1 58 3JHNHA 86 ALA H 86 ALA HA 8.3 . . 0.1 59 3JHNHA 87 LEU H 87 LEU HA 9.1 . . 0.1 60 3JHNHA 88 THR H 88 THR HA 7.6 . . 0.1 61 3JHNHA 89 PHE H 89 PHE HA 3.1 . . 0.1 62 3JHNHA 95 VAL H 95 VAL HA 7.3 . . 0.1 63 3JHNHA 98 LEU H 98 LEU HA 8.3 . . 0.1 64 3JHNHA 100 SER H 100 SER HA 3.7 . . 0.1 65 3JHNHA 101 LYS H 101 LYS HA 4.0 . . 0.1 66 3JHNHA 103 VAL H 103 VAL HA 7.3 . . 0.1 67 3JHNHA 104 THR H 104 THR HA 5.3 . . 0.1 68 3JHNHA 105 PHE H 105 PHE HA 7.5 . . 0.1 69 3JHNHA 106 GLU H 106 GLU HA 6.0 . . 0.1 70 3JHNHA 107 VAL H 107 VAL HA 8.7 . . 0.1 71 3JHNHA 108 VAL H 108 VAL HA 8.7 . . 0.1 72 3JHNHA 109 LEU H 109 LEU HA 6.6 . . 0.1 73 3JHNHA 110 LYS H 110 LYS HA 6.2 . . 0.1 74 3JHNHA 111 ALA H 111 ALA HA 4.7 . . 0.1 75 3JHNHA 112 ILE H 112 ILE HA 8.6 . . 0.1 76 3JHNHA 113 LYS H 113 LYS HA 7.3 . . 0.1 stop_ save_