data_5603 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignment for human proguanylin ; _BMRB_accession_number 5603 _BMRB_flat_file_name bmr5603.str _Entry_type original _Submission_date 2002-11-28 _Accession_date 2002-12-02 _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 Lauber Thomas . . 2 Neudecker Philipp . . 3 Roesch Paul . . 4 Marx Ute C. . 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" 541 "13C chemical shifts" 268 "15N chemical shifts" 95 "coupling constants" 30 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-08-01 original author . stop_ _Original_release_date 2003-08-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of Human Proguanylin: The Role of a Hormone Prosequence' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22703861 _PubMed_ID 12707255 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lauber Thomas . . 2 Neudecker Philipp . . 3 Rosch Paul . . 4 Marx Ute C. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 278 _Journal_issue 26 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 24118 _Page_last 24124 _Year 2003 _Details . loop_ _Keyword proguanylin guanylin precursor prosequence stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Johnson, B. A. & Blevins, R. A. (1994). NMRView: A computer program for the visualization and analysis of NMR data. J. Biomol. NMR 4, 603-614." ; _Citation_title . _Citation_status . _Citation_type . _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_guanylin_precursor _Saveframe_category molecular_system _Mol_system_name proguanylin _Abbreviation_common 'guanylin precursor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label proguanylin $proguanylin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_proguanylin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common proguanylin _Abbreviation_common proguanylin _Molecular_mass 10491 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; GPVTVQDGNFSFSLESVKKL KDLQEPQEPRVGKLRNFAPI PGEPVVPILCSNPNFPEELK PLCKEPNAQEILQRLEEIAE DPGTCEICAYAACTGC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 PRO 3 1 VAL 4 2 THR 5 3 VAL 6 4 GLN 7 5 ASP 8 6 GLY 9 7 ASN 10 8 PHE 11 9 SER 12 10 PHE 13 11 SER 14 12 LEU 15 13 GLU 16 14 SER 17 15 VAL 18 16 LYS 19 17 LYS 20 18 LEU 21 19 LYS 22 20 ASP 23 21 LEU 24 22 GLN 25 23 GLU 26 24 PRO 27 25 GLN 28 26 GLU 29 27 PRO 30 28 ARG 31 29 VAL 32 30 GLY 33 31 LYS 34 32 LEU 35 33 ARG 36 34 ASN 37 35 PHE 38 36 ALA 39 37 PRO 40 38 ILE 41 39 PRO 42 40 GLY 43 41 GLU 44 42 PRO 45 43 VAL 46 44 VAL 47 45 PRO 48 46 ILE 49 47 LEU 50 48 CYS 51 49 SER 52 50 ASN 53 51 PRO 54 52 ASN 55 53 PHE 56 54 PRO 57 55 GLU 58 56 GLU 59 57 LEU 60 58 LYS 61 59 PRO 62 60 LEU 63 61 CYS 64 62 LYS 65 63 GLU 66 64 PRO 67 65 ASN 68 66 ALA 69 67 GLN 70 68 GLU 71 69 ILE 72 70 LEU 73 71 GLN 74 72 ARG 75 73 LEU 76 74 GLU 77 75 GLU 78 76 ILE 79 77 ALA 80 78 GLU 81 79 ASP 82 80 PRO 83 81 GLY 84 82 THR 85 83 CYS 86 84 GLU 87 85 ILE 88 86 CYS 89 87 ALA 90 88 TYR 91 89 ALA 92 90 ALA 93 91 CYS 94 92 THR 95 93 GLY 96 94 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-05 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 1O8R "Solution Structure Of Human Proguanylin" 97.92 94 100.00 100.00 4.36e-59 EMBL CAC22258 "guanylate cyclase activating protein [Homo sapiens]" 100.00 115 98.96 98.96 6.73e-60 GB AAA35915 "guanylin [Homo sapiens]" 100.00 115 98.96 98.96 6.73e-60 GB AAA58625 "guanylin [Homo sapiens]" 100.00 115 98.96 98.96 6.73e-60 GB AAI40429 "Guanylate cyclase activator 2A (guanylin), partial [synthetic construct]" 100.00 115 98.96 98.96 5.12e-60 GB AAI56567 "Guanylate cyclase activator 2A (guanylin) [synthetic construct]" 100.00 115 98.96 98.96 5.12e-60 GB EAX07168 "guanylate cyclase activator 2A (guanylin) [Homo sapiens]" 100.00 115 98.96 98.96 5.12e-60 REF NP_291031 "guanylin precursor [Homo sapiens]" 100.00 115 98.96 98.96 5.12e-60 REF XP_003812931 "PREDICTED: guanylin [Pan paniscus]" 100.00 115 97.92 97.92 3.64e-59 SP Q02747 "RecName: Full=Guanylin; AltName: Full=Guanylate cyclase activator 2A; AltName: Full=Guanylate cyclase-activating protein 1; Alt" 100.00 115 98.96 98.96 5.12e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue _Cell_type $proguanylin Human 9606 Eukaryota Metazoa Homo sapiens 'gastrointestinal mucosa; found in plasma' 'entero-endocrine cells' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $proguanylin 'recombinant technology' 'E. coli' Escherichia coli AD494 DE3 plasmid pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $proguanylin . mM 0.8 1.1 '[U-15N; U-13C]' 'phosphate buffer' 100 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_NMRview _Saveframe_category software _Name NMRview _Version 5.0.4 _Details . _Citation_label $ref_1 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-15N_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label $sample_1 save_ save_1H-15N_TOCSY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _Sample_label $sample_1 save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_15N_HMQC-NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HMQC-NOESY-HSQC' _Sample_label $sample_1 save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HBHA(CBCACO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label $sample_1 save_ save_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label $sample_1 save_ save_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label $sample_1 save_ save_13C-CTHSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-CTHSQC _Sample_label $sample_1 save_ save_13C-NOESY-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-NOESY-HSQC _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HMQC-NOESY-HSQC' _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 HBHA(CBCACO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-CTHSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-NOESY-HSQC _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 6.0 0.2 n/a temperature 293 1 K 'ionic strength' 0.1 . M 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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 proguanylin _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 . 3 VAL H H 8.509 0.02 1 2 . 3 VAL HA H 4.548 0.02 1 3 . 3 VAL HB H 1.957 0.02 1 4 . 3 VAL HG1 H 1.297 0.02 2 5 . 3 VAL HG2 H 1.121 0.02 2 6 . 3 VAL C C 177.273 0.02 1 7 . 3 VAL CA C 63.022 0.02 1 8 . 3 VAL CB C 32.592 0.02 1 9 . 3 VAL CG1 C 23.015 0.02 1 10 . 3 VAL CG2 C 23.015 0.02 1 11 . 3 VAL N N 124.394 0.2 1 12 . 4 THR H H 9.266 0.02 1 13 . 4 THR HA H 4.808 0.02 1 14 . 4 THR HB H 3.833 0.02 1 15 . 4 THR HG2 H 1.035 0.02 1 16 . 4 THR C C 172.030 0.2 1 17 . 4 THR CA C 60.827 0.2 1 18 . 4 THR CB C 71.365 0.2 1 19 . 4 THR CG2 C 21.719 0.2 1 20 . 4 THR N N 123.428 0.2 1 21 . 5 VAL H H 9.710 0.02 1 22 . 5 VAL HA H 4.724 0.02 1 23 . 5 VAL HB H 2.112 0.02 1 24 . 5 VAL HG1 H 1.052 0.02 2 25 . 5 VAL HG2 H 0.896 0.02 2 26 . 5 VAL C C 174.804 0.2 1 27 . 5 VAL CA C 60.920 0.2 1 28 . 5 VAL CB C 33.575 0.2 1 29 . 5 VAL CG1 C 21.832 0.2 1 30 . 5 VAL CG2 C 21.832 0.2 1 31 . 5 VAL N N 125.384 0.2 1 32 . 6 GLN H H 9.172 0.02 1 33 . 6 GLN HA H 5.141 0.02 1 34 . 6 GLN HB2 H 2.064 0.02 1 35 . 6 GLN HB3 H 2.064 0.02 1 36 . 6 GLN HG2 H 2.297 0.02 1 37 . 6 GLN HG3 H 2.297 0.02 1 38 . 6 GLN HE21 H 7.395 0.02 2 39 . 6 GLN HE22 H 6.675 0.02 2 40 . 6 GLN C C 176.610 0.2 1 41 . 6 GLN CA C 54.226 0.2 1 42 . 6 GLN CB C 30.458 0.2 1 43 . 6 GLN CG C 34.395 0.2 1 44 . 6 GLN N N 126.838 0.2 1 45 . 6 GLN NE2 N 111.902 0.2 1 46 . 7 ASP H H 8.541 0.02 1 47 . 7 ASP HA H 4.570 0.02 1 48 . 7 ASP HB2 H 2.985 0.02 2 49 . 7 ASP HB3 H 2.265 0.02 2 50 . 7 ASP C C 175.304 0.2 1 51 . 7 ASP CA C 54.890 0.2 1 52 . 7 ASP CB C 44.387 0.2 1 53 . 7 ASP N N 126.111 0.2 1 54 . 8 GLY H H 9.048 0.02 1 55 . 8 GLY HA2 H 4.024 0.02 2 56 . 8 GLY HA3 H 3.626 0.02 2 57 . 8 GLY C C 175.390 0.2 1 58 . 8 GLY CA C 47.224 0.2 1 59 . 8 GLY N N 116.216 0.2 1 60 . 9 ASN H H 8.982 0.02 1 61 . 9 ASN HA H 4.572 0.02 1 62 . 9 ASN HB2 H 2.614 0.02 2 63 . 9 ASN HB3 H 2.190 0.02 2 64 . 9 ASN HD21 H 7.420 0.02 2 65 . 9 ASN HD22 H 6.784 0.02 2 66 . 9 ASN C C 174.656 0.2 1 67 . 9 ASN CA C 53.441 0.2 1 68 . 9 ASN CB C 38.333 0.2 1 69 . 9 ASN N N 125.317 0.2 1 70 . 9 ASN ND2 N 113.147 0.2 1 71 . 10 PHE H H 8.272 0.02 1 72 . 10 PHE HA H 4.451 0.02 1 73 . 10 PHE HB2 H 2.821 0.02 2 74 . 10 PHE HB3 H 2.063 0.02 2 75 . 10 PHE HD1 H 7.394 0.02 1 76 . 10 PHE HD2 H 7.394 0.02 1 77 . 10 PHE HE1 H 7.265 0.02 1 78 . 10 PHE HE2 H 7.265 0.02 1 79 . 10 PHE HZ H 7.145 0.02 1 80 . 10 PHE C C 174.961 0.2 1 81 . 10 PHE CA C 57.524 0.2 1 82 . 10 PHE CB C 41.793 0.2 1 83 . 10 PHE N N 119.734 0.2 1 84 . 11 SER H H 8.101 0.02 1 85 . 11 SER HA H 4.924 0.02 1 86 . 11 SER HB2 H 3.537 0.02 1 87 . 11 SER HB3 H 3.537 0.02 1 88 . 11 SER C C 173.205 0.2 1 89 . 11 SER CA C 56.873 0.2 1 90 . 11 SER CB C 64.531 0.2 1 91 . 11 SER N N 116.369 0.2 1 92 . 12 PHE H H 9.197 0.02 1 93 . 12 PHE HA H 5.281 0.02 1 94 . 12 PHE HB2 H 2.961 0.02 2 95 . 12 PHE HB3 H 2.473 0.02 2 96 . 12 PHE HD1 H 7.064 0.02 1 97 . 12 PHE HD2 H 7.064 0.02 1 98 . 12 PHE HE1 H 7.140 0.02 1 99 . 12 PHE HE2 H 7.140 0.02 1 100 . 12 PHE HZ H 6.529 0.02 1 101 . 12 PHE C C 175.439 0.2 1 102 . 12 PHE CA C 53.905 0.2 1 103 . 12 PHE CB C 43.711 0.2 1 104 . 12 PHE N N 123.859 0.2 1 105 . 13 SER H H 10.020 0.02 1 106 . 13 SER HA H 4.502 0.02 1 107 . 13 SER HB2 H 4.377 0.02 1 108 . 13 SER HB3 H 4.377 0.02 1 109 . 13 SER C C 175.479 0.2 1 110 . 13 SER CA C 59.129 0.2 1 111 . 13 SER CB C 63.333 0.2 1 112 . 13 SER N N 120.506 0.2 1 113 . 14 LEU H H 8.668 0.02 1 114 . 14 LEU HA H 4.085 0.02 1 115 . 14 LEU HB2 H 1.274 0.02 1 116 . 14 LEU HB3 H 1.274 0.02 1 117 . 14 LEU HG H 1.980 0.02 1 118 . 14 LEU HD1 H 0.998 0.02 1 119 . 14 LEU HD2 H 0.998 0.02 1 120 . 14 LEU N N 124.914 0.2 1 121 . 15 GLU H H 8.562 0.02 1 122 . 15 GLU HA H 3.878 0.02 1 123 . 15 GLU HB2 H 2.060 0.02 1 124 . 15 GLU HB3 H 2.060 0.02 1 125 . 15 GLU HG2 H 2.353 0.02 1 126 . 15 GLU HG3 H 2.353 0.02 1 127 . 15 GLU C C 178.979 0.2 1 128 . 15 GLU CA C 60.205 0.2 1 129 . 15 GLU CB C 29.371 0.2 1 130 . 15 GLU CG C 36.390 0.2 1 131 . 15 GLU N N 116.846 0.2 1 132 . 16 SER H H 7.784 0.02 1 133 . 16 SER HA H 4.128 0.02 1 134 . 16 SER HB2 H 3.815 0.02 2 135 . 16 SER HB3 H 3.507 0.02 2 136 . 16 SER C C 175.111 0.2 1 137 . 16 SER CA C 62.351 0.2 1 138 . 16 SER CB C 62.761 0.2 1 139 . 16 SER N N 114.887 0.2 1 140 . 17 VAL H H 7.590 0.02 1 141 . 17 VAL HA H 3.240 0.02 1 142 . 17 VAL HB H 2.277 0.02 1 143 . 17 VAL HG1 H 0.972 0.02 2 144 . 17 VAL HG2 H 0.856 0.02 2 145 . 17 VAL C C 177.943 0.2 1 146 . 17 VAL CA C 66.915 0.2 1 147 . 17 VAL CB C 32.061 0.2 1 148 . 17 VAL CG1 C 24.205 0.2 2 149 . 17 VAL CG2 C 22.430 0.2 2 150 . 17 VAL N N 122.284 0.2 1 151 . 18 LYS H H 8.673 0.02 1 152 . 18 LYS HA H 3.718 0.02 1 153 . 18 LYS HB2 H 1.879 0.02 1 154 . 18 LYS HB3 H 1.879 0.02 1 155 . 18 LYS HG2 H 1.376 0.02 1 156 . 18 LYS HG3 H 1.376 0.02 1 157 . 18 LYS HD2 H 1.644 0.02 1 158 . 18 LYS HD3 H 1.644 0.02 1 159 . 18 LYS C C 179.332 0.2 1 160 . 18 LYS CA C 60.679 0.2 1 161 . 18 LYS CB C 32.926 0.2 1 162 . 18 LYS CD C 30.110 0.2 1 163 . 18 LYS CE C 41.706 0.2 1 164 . 18 LYS N N 115.671 0.2 1 165 . 19 LYS H H 7.189 0.02 1 166 . 19 LYS HA H 4.110 0.02 1 167 . 19 LYS HB2 H 1.963 0.02 1 168 . 19 LYS HB3 H 1.963 0.02 1 169 . 19 LYS HG2 H 1.592 0.02 1 170 . 19 LYS HG3 H 1.592 0.02 1 171 . 19 LYS HD2 H 1.769 0.02 1 172 . 19 LYS HD3 H 1.769 0.02 1 173 . 19 LYS HE2 H 2.969 0.02 1 174 . 19 LYS HE3 H 2.969 0.02 1 175 . 19 LYS C C 177.964 0.2 1 176 . 19 LYS CA C 57.944 0.2 1 177 . 19 LYS CB C 32.006 0.2 1 178 . 19 LYS CG C 25.487 0.2 1 179 . 19 LYS CD C 29.204 0.2 1 180 . 19 LYS CE C 42.673 0.2 1 181 . 19 LYS N N 117.198 0.2 1 182 . 20 LEU H H 7.793 0.02 1 183 . 20 LEU HA H 3.816 0.02 1 184 . 20 LEU HB2 H 1.722 0.02 2 185 . 20 LEU HB3 H 1.294 0.02 2 186 . 20 LEU HG H 1.649 0.02 1 187 . 20 LEU HD1 H 0.677 0.02 2 188 . 20 LEU HD2 H 0.527 0.02 2 189 . 20 LEU N N 115.732 0.2 1 190 . 21 LYS H H 7.244 0.02 1 191 . 21 LYS HA H 4.057 0.02 1 192 . 21 LYS HB2 H 1.816 0.02 2 193 . 21 LYS HB3 H 1.693 0.02 2 194 . 21 LYS HG2 H 1.590 0.02 1 195 . 21 LYS HG3 H 1.590 0.02 1 196 . 21 LYS HD2 H 1.794 0.02 1 197 . 21 LYS HD3 H 1.794 0.02 1 198 . 21 LYS C C 177.494 0.2 1 199 . 21 LYS CA C 58.959 0.2 1 200 . 21 LYS CB C 32.465 0.2 1 201 . 21 LYS CD C 29.090 0.2 1 202 . 21 LYS CE C 42.220 0.2 1 203 . 21 LYS N N 118.165 0.2 1 204 . 22 ASP H H 7.688 0.02 1 205 . 22 ASP HA H 4.578 0.02 1 206 . 22 ASP HB2 H 2.847 0.02 2 207 . 22 ASP HB3 H 2.658 0.02 2 208 . 22 ASP C C 176.442 0.2 1 209 . 22 ASP CA C 55.488 0.2 1 210 . 22 ASP CB C 40.497 0.2 1 211 . 22 ASP N N 116.773 0.2 1 212 . 23 LEU H H 7.245 0.02 1 213 . 23 LEU HA H 4.327 0.02 1 214 . 23 LEU HB2 H 1.456 0.02 1 215 . 23 LEU HB3 H 1.456 0.02 1 216 . 23 LEU HG H 1.765 0.02 1 217 . 23 LEU HD1 H 0.898 0.02 2 218 . 23 LEU HD2 H 0.779 0.02 2 219 . 23 LEU N N 118.180 0.2 1 220 . 24 GLN H H 7.757 0.02 1 221 . 24 GLN HA H 4.329 0.02 1 222 . 24 GLN HB2 H 2.088 0.02 2 223 . 24 GLN HB3 H 1.974 0.02 2 224 . 24 GLN HG2 H 2.392 0.02 1 225 . 24 GLN HG3 H 2.392 0.02 1 226 . 24 GLN HE21 H 7.508 0.02 2 227 . 24 GLN HE22 H 6.934 0.02 2 228 . 24 GLN C C 175.570 0.2 1 229 . 24 GLN CA C 55.417 0.2 1 230 . 24 GLN N N 118.498 0.2 1 231 . 24 GLN NE2 N 112.196 0.2 1 232 . 25 GLU H H 8.599 0.02 1 233 . 25 GLU HA H 4.542 0.02 1 234 . 25 GLU HB2 H 2.075 0.02 2 235 . 25 GLU HB3 H 1.911 0.02 2 236 . 25 GLU HG2 H 2.323 0.02 1 237 . 25 GLU HG3 H 2.323 0.02 1 238 . 25 GLU CA C 54.571 0.2 1 239 . 25 GLU N N 124.005 0.2 1 240 . 26 PRO HA H 4.421 0.02 1 241 . 26 PRO HB2 H 2.302 0.02 2 242 . 26 PRO HB3 H 1.916 0.02 2 243 . 26 PRO HG2 H 2.024 0.02 1 244 . 26 PRO HG3 H 2.024 0.02 1 245 . 26 PRO HD2 H 3.805 0.02 2 246 . 26 PRO HD3 H 3.688 0.02 2 247 . 26 PRO C C 176.861 0.2 1 248 . 26 PRO CA C 63.427 0.2 1 249 . 26 PRO CB C 32.208 0.2 1 250 . 26 PRO CG C 27.501 0.2 1 251 . 26 PRO CD C 50.773 0.2 1 252 . 27 GLN H H 8.564 0.02 1 253 . 27 GLN HA H 4.331 0.02 1 254 . 27 GLN HB2 H 2.123 0.02 2 255 . 27 GLN HB3 H 1.966 0.02 2 256 . 27 GLN HG2 H 2.368 0.02 1 257 . 27 GLN HG3 H 2.368 0.02 1 258 . 27 GLN HE21 H 7.608 0.02 2 259 . 27 GLN HE22 H 6.917 0.02 2 260 . 27 GLN CA C 55.567 0.2 1 261 . 27 GLN N N 120.130 0.2 1 262 . 27 GLN NE2 N 113.071 0.2 1 263 . 28 GLU H H 8.313 0.02 1 264 . 28 GLU HA H 4.581 0.02 1 265 . 28 GLU HB2 H 2.031 0.02 2 266 . 28 GLU HB3 H 1.932 0.02 2 267 . 28 GLU HG2 H 2.297 0.02 1 268 . 28 GLU HG3 H 2.297 0.02 1 269 . 28 GLU N N 122.968 0.2 1 270 . 29 PRO HA H 4.394 0.02 1 271 . 29 PRO HB2 H 2.294 0.02 2 272 . 29 PRO HB3 H 2.044 0.02 2 273 . 29 PRO C C 176.941 0.2 1 274 . 30 ARG H H 8.532 0.02 1 275 . 30 ARG HA H 4.336 0.02 1 276 . 30 ARG HB2 H 1.817 0.02 1 277 . 30 ARG HB3 H 1.817 0.02 1 278 . 30 ARG HG2 H 1.672 0.02 1 279 . 30 ARG HG3 H 1.672 0.02 1 280 . 30 ARG HD2 H 3.202 0.02 1 281 . 30 ARG HD3 H 3.202 0.02 1 282 . 30 ARG HE H 7.350 0.02 1 283 . 30 ARG C C 176.398 0.2 1 284 . 30 ARG CA C 56.328 0.2 1 285 . 30 ARG N N 121.047 0.2 1 286 . 30 ARG NE N 84.736 0.2 1 287 . 31 VAL H H 8.096 0.02 1 288 . 31 VAL HA H 4.130 0.02 1 289 . 31 VAL HB H 2.096 0.02 1 290 . 31 VAL HG1 H 0.949 0.02 1 291 . 31 VAL HG2 H 0.949 0.02 1 292 . 31 VAL C C 176.576 0.2 1 293 . 31 VAL CA C 62.466 0.2 1 294 . 31 VAL CB C 32.873 0.2 1 295 . 31 VAL CG1 C 20.749 0.2 1 296 . 31 VAL CG2 C 20.749 0.2 1 297 . 31 VAL N N 120.112 0.2 1 298 . 32 GLY H H 8.508 0.02 1 299 . 32 GLY HA2 H 3.949 0.02 1 300 . 32 GLY HA3 H 3.949 0.02 1 301 . 32 GLY C C 173.990 0.2 1 302 . 32 GLY CA C 45.050 0.2 1 303 . 32 GLY N N 112.276 0.2 1 304 . 33 LYS H H 8.218 0.02 1 305 . 33 LYS HA H 4.313 0.02 1 306 . 33 LYS HB2 H 1.763 0.02 1 307 . 33 LYS HB3 H 1.763 0.02 1 308 . 33 LYS HG2 H 1.403 0.02 1 309 . 33 LYS HG3 H 1.403 0.02 1 310 . 33 LYS HD2 H 1.763 0.02 1 311 . 33 LYS HD3 H 1.763 0.02 1 312 . 33 LYS C C 176.679 0.2 1 313 . 33 LYS CA C 56.409 0.2 1 314 . 33 LYS N N 120.803 0.2 1 315 . 34 LEU H H 8.285 0.02 1 316 . 34 LEU HA H 4.311 0.02 1 317 . 34 LEU HB2 H 1.667 0.02 1 318 . 34 LEU HB3 H 1.667 0.02 1 319 . 34 LEU HG H 1.613 0.02 1 320 . 34 LEU HD1 H 0.930 0.02 2 321 . 34 LEU HD2 H 0.861 0.02 2 322 . 34 LEU N N 122.732 0.2 1 323 . 35 ARG H H 8.311 0.02 1 324 . 35 ARG HA H 4.246 0.02 1 325 . 35 ARG HB2 H 1.711 0.02 1 326 . 35 ARG HB3 H 1.711 0.02 1 327 . 35 ARG HG2 H 1.586 0.02 1 328 . 35 ARG HG3 H 1.586 0.02 1 329 . 35 ARG HD2 H 3.165 0.02 1 330 . 35 ARG HD3 H 3.165 0.02 1 331 . 35 ARG HE H 7.299 0.02 1 332 . 35 ARG C C 175.566 0.2 1 333 . 35 ARG CA C 56.125 0.2 1 334 . 35 ARG CD C 43.261 0.2 1 335 . 35 ARG N N 121.418 0.2 1 336 . 35 ARG NE N 84.610 0.2 1 337 . 36 ASN H H 8.361 0.02 1 338 . 36 ASN HA H 4.664 0.02 1 339 . 36 ASN HB2 H 2.693 0.02 1 340 . 36 ASN HB3 H 2.693 0.02 1 341 . 36 ASN HD21 H 7.601 0.02 2 342 . 36 ASN HD22 H 6.906 0.02 2 343 . 36 ASN C C 174.526 0.2 1 344 . 36 ASN CA C 53.056 0.2 1 345 . 36 ASN CB C 38.810 0.2 1 346 . 36 ASN N N 119.472 0.2 1 347 . 36 ASN ND2 N 112.671 0.2 1 348 . 37 PHE H H 8.217 0.02 1 349 . 37 PHE HA H 4.604 0.02 1 350 . 37 PHE HB2 H 3.143 0.02 2 351 . 37 PHE HB3 H 2.994 0.02 2 352 . 37 PHE HD1 H 7.242 0.02 1 353 . 37 PHE HD2 H 7.242 0.02 1 354 . 37 PHE HE1 H 6.905 0.02 1 355 . 37 PHE HE2 H 6.905 0.02 1 356 . 37 PHE C C 174.649 0.2 1 357 . 37 PHE CA C 57.525 0.2 1 358 . 37 PHE CB C 39.940 0.2 1 359 . 37 PHE N N 120.642 0.2 1 360 . 38 ALA H H 8.159 0.02 1 361 . 38 ALA HA H 4.606 0.02 1 362 . 38 ALA HB H 1.323 0.02 1 363 . 38 ALA CA C 50.069 0.2 1 364 . 38 ALA N N 126.965 0.2 1 365 . 39 PRO HA H 4.388 0.02 1 366 . 39 PRO HB2 H 2.244 0.02 2 367 . 39 PRO HB3 H 1.857 0.02 2 368 . 39 PRO HD2 H 3.661 0.02 2 369 . 39 PRO HD3 H 3.635 0.02 2 370 . 39 PRO C C 176.664 0.2 1 371 . 39 PRO CA C 62.693 0.2 1 372 . 39 PRO CB C 31.961 0.2 1 373 . 40 ILE H H 8.415 0.02 1 374 . 40 ILE HA H 4.419 0.02 1 375 . 40 ILE HB H 1.860 0.02 1 376 . 40 ILE HG12 H 1.560 0.02 2 377 . 40 ILE HG13 H 1.207 0.02 2 378 . 40 ILE HG2 H 0.950 0.02 1 379 . 40 ILE HD1 H 0.872 0.02 1 380 . 40 ILE CA C 58.668 0.2 1 381 . 40 ILE N N 123.402 0.2 1 382 . 41 PRO HA H 4.357 0.02 1 383 . 41 PRO HB2 H 2.311 0.02 2 384 . 41 PRO HB3 H 1.953 0.02 2 385 . 41 PRO C C 177.527 0.2 1 386 . 42 GLY H H 8.657 0.02 1 387 . 42 GLY HA2 H 4.157 0.02 2 388 . 42 GLY HA3 H 3.792 0.02 2 389 . 42 GLY C C 174.167 0.2 1 390 . 42 GLY CA C 45.050 0.2 1 391 . 42 GLY N N 110.999 0.2 1 392 . 43 GLU H H 7.905 0.02 1 393 . 43 GLU HA H 4.674 0.02 1 394 . 43 GLU HB2 H 2.068 0.02 2 395 . 43 GLU HB3 H 1.958 0.02 2 396 . 43 GLU HG2 H 2.275 0.02 1 397 . 43 GLU HG3 H 2.275 0.02 1 398 . 43 GLU CA C 54.193 0.2 1 399 . 43 GLU N N 121.358 0.2 1 400 . 44 PRO HA H 4.473 0.02 1 401 . 44 PRO HB2 H 2.302 0.02 2 402 . 44 PRO HB3 H 1.924 0.02 2 403 . 44 PRO HG2 H 2.025 0.02 1 404 . 44 PRO HG3 H 2.025 0.02 1 405 . 44 PRO HD2 H 3.675 0.02 1 406 . 44 PRO HD3 H 3.675 0.02 1 407 . 44 PRO C C 176.599 0.2 1 408 . 44 PRO CA C 62.908 0.2 1 409 . 44 PRO CB C 31.975 0.2 1 410 . 44 PRO CG C 27.559 0.2 1 411 . 44 PRO CD C 50.555 0.2 1 412 . 45 VAL H H 8.366 0.02 1 413 . 45 VAL HA H 4.108 0.02 1 414 . 45 VAL HB H 2.049 0.02 1 415 . 45 VAL HG1 H 0.981 0.02 1 416 . 45 VAL HG2 H 0.981 0.02 1 417 . 45 VAL C C 176.260 0.2 1 418 . 45 VAL CA C 62.542 0.2 1 419 . 45 VAL CB C 32.671 0.2 1 420 . 45 VAL CG1 C 21.050 0.2 1 421 . 45 VAL CG2 C 21.050 0.2 1 422 . 45 VAL N N 121.500 0.2 1 423 . 46 VAL H H 8.198 0.02 1 424 . 46 VAL HA H 4.352 0.02 1 425 . 46 VAL HB H 1.961 0.02 1 426 . 46 VAL HG1 H 0.941 0.02 1 427 . 46 VAL HG2 H 0.941 0.02 1 428 . 46 VAL CA C 60.320 0.2 1 429 . 46 VAL N N 125.948 0.2 1 430 . 47 PRO HA H 4.406 0.02 1 431 . 47 PRO HB2 H 2.281 0.02 2 432 . 47 PRO HB3 H 1.887 0.02 2 433 . 47 PRO C C 176.861 0.2 1 434 . 47 PRO CA C 63.123 0.2 1 435 . 47 PRO CB C 31.999 0.2 1 436 . 48 ILE H H 8.568 0.02 1 437 . 48 ILE HA H 4.055 0.02 1 438 . 48 ILE HB H 1.867 0.02 1 439 . 48 ILE HG12 H 1.605 0.02 2 440 . 48 ILE HG13 H 1.498 0.02 2 441 . 48 ILE HG2 H 0.957 0.02 1 442 . 48 ILE HD1 H 0.957 0.02 1 443 . 48 ILE CA C 56.052 0.2 1 444 . 48 ILE N N 121.768 0.2 1 445 . 50 CYS H H 7.106 0.02 1 446 . 50 CYS HA H 3.419 0.02 1 447 . 50 CYS HB2 H 2.828 0.02 2 448 . 50 CYS HB3 H 2.593 0.02 2 449 . 50 CYS C C 174.580 0.2 1 450 . 50 CYS CA C 61.030 0.2 1 451 . 50 CYS CB C 46.152 0.2 1 452 . 50 CYS N N 110.836 0.2 1 453 . 51 SER H H 7.552 0.02 1 454 . 51 SER HA H 4.416 0.02 1 455 . 51 SER HB2 H 3.924 0.02 1 456 . 51 SER HB3 H 3.924 0.02 1 457 . 51 SER C C 173.918 0.2 1 458 . 51 SER CA C 58.325 0.2 1 459 . 51 SER CB C 63.830 0.2 1 460 . 51 SER N N 112.382 0.2 1 461 . 52 ASN H H 7.757 0.02 1 462 . 52 ASN HA H 4.808 0.02 1 463 . 52 ASN HB2 H 2.987 0.02 1 464 . 52 ASN HB3 H 2.987 0.02 1 465 . 52 ASN HD21 H 8.154 0.02 2 466 . 52 ASN HD22 H 7.391 0.02 2 467 . 52 ASN CA C 52.187 0.2 1 468 . 52 ASN N N 125.553 0.2 1 469 . 52 ASN ND2 N 116.193 0.2 1 470 . 53 PRO HA H 4.428 0.02 1 471 . 53 PRO HB2 H 2.422 0.02 2 472 . 53 PRO HB3 H 1.946 0.02 2 473 . 53 PRO HG2 H 2.019 0.02 1 474 . 53 PRO HG3 H 2.019 0.02 1 475 . 53 PRO HD2 H 3.968 0.02 2 476 . 53 PRO HD3 H 3.732 0.02 2 477 . 53 PRO C C 176.888 0.2 1 478 . 53 PRO CA C 64.650 0.2 1 479 . 53 PRO CB C 32.048 0.2 1 480 . 53 PRO CG C 27.343 0.2 1 481 . 53 PRO CD C 51.326 0.2 1 482 . 54 ASN H H 8.993 0.02 1 483 . 54 ASN HA H 4.929 0.02 1 484 . 54 ASN HB2 H 2.967 0.02 2 485 . 54 ASN HB3 H 2.509 0.02 2 486 . 54 ASN HD21 H 7.698 0.02 2 487 . 54 ASN HD22 H 7.068 0.02 2 488 . 54 ASN C C 174.315 0.2 1 489 . 54 ASN CA C 52.349 0.2 1 490 . 54 ASN CB C 39.040 0.2 1 491 . 54 ASN N N 114.817 0.2 1 492 . 54 ASN ND2 N 114.344 0.2 1 493 . 55 PHE H H 8.044 0.02 1 494 . 55 PHE HA H 4.214 0.02 1 495 . 55 PHE HB2 H 3.431 0.02 2 496 . 55 PHE HB3 H 2.926 0.02 2 497 . 55 PHE HD1 H 6.898 0.02 1 498 . 55 PHE HD2 H 6.898 0.02 1 499 . 55 PHE HE1 H 6.853 0.02 1 500 . 55 PHE HE2 H 6.853 0.02 1 501 . 55 PHE HZ H 6.805 0.02 1 502 . 55 PHE CA C 57.611 0.2 1 503 . 55 PHE N N 124.422 0.2 1 504 . 56 PRO HA H 4.169 0.02 1 505 . 56 PRO HB2 H 2.203 0.02 2 506 . 56 PRO HB3 H 1.441 0.02 2 507 . 56 PRO HG2 H 1.634 0.02 1 508 . 56 PRO HG3 H 1.634 0.02 1 509 . 56 PRO C C 177.450 0.2 1 510 . 56 PRO CA C 63.051 0.2 1 511 . 56 PRO CB C 31.774 0.2 1 512 . 56 PRO CG C 27.760 0.2 1 513 . 57 GLU H H 8.762 0.02 1 514 . 57 GLU HA H 3.864 0.02 1 515 . 57 GLU HB2 H 2.195 0.02 2 516 . 57 GLU HB3 H 2.035 0.02 2 517 . 57 GLU HG2 H 2.386 0.02 1 518 . 57 GLU HG3 H 2.386 0.02 1 519 . 57 GLU C C 179.533 0.2 1 520 . 57 GLU CA C 59.668 0.2 1 521 . 57 GLU CB C 29.787 0.2 1 522 . 57 GLU CG C 35.596 0.2 1 523 . 57 GLU N N 126.482 0.2 1 524 . 58 GLU H H 9.075 0.02 1 525 . 58 GLU HA H 4.047 0.02 1 526 . 58 GLU HB2 H 2.228 0.02 2 527 . 58 GLU HB3 H 1.683 0.02 2 528 . 58 GLU HG2 H 2.675 0.02 1 529 . 58 GLU HG3 H 2.675 0.02 1 530 . 58 GLU C C 176.523 0.2 1 531 . 58 GLU CA C 58.640 0.2 1 532 . 58 GLU CB C 29.921 0.2 1 533 . 58 GLU CG C 36.256 0.2 1 534 . 58 GLU N N 117.598 0.2 1 535 . 59 LEU H H 7.124 0.02 1 536 . 59 LEU HA H 3.887 0.02 1 537 . 59 LEU HB2 H 1.199 0.02 1 538 . 59 LEU HB3 H 1.199 0.02 1 539 . 59 LEU HG H 0.780 0.02 1 540 . 59 LEU HD1 H 0.213 0.02 2 541 . 59 LEU HD2 H -0.072 0.02 2 542 . 59 LEU N N 111.280 0.2 1 543 . 60 LYS H H 7.451 0.02 1 544 . 60 LYS HA H 4.205 0.02 1 545 . 60 LYS HB2 H 2.135 0.02 1 546 . 60 LYS HB3 H 2.135 0.02 1 547 . 60 LYS HG2 H 1.620 0.02 1 548 . 60 LYS HG3 H 1.620 0.02 1 549 . 60 LYS HD2 H 1.950 0.02 1 550 . 60 LYS HD3 H 1.950 0.02 1 551 . 60 LYS CA C 61.641 0.2 1 552 . 60 LYS N N 119.227 0.2 1 553 . 61 PRO HA H 4.372 0.02 1 554 . 61 PRO HB2 H 2.650 0.02 2 555 . 61 PRO HB3 H 1.692 0.02 2 556 . 61 PRO HG2 H 2.313 0.02 1 557 . 61 PRO HG3 H 2.313 0.02 1 558 . 61 PRO HD2 H 3.841 0.02 2 559 . 61 PRO HD3 H 3.588 0.02 2 560 . 61 PRO C C 178.694 0.2 1 561 . 61 PRO CA C 66.498 0.2 1 562 . 61 PRO CB C 32.237 0.2 1 563 . 61 PRO CG C 28.502 0.2 1 564 . 62 LEU H H 8.013 0.02 1 565 . 62 LEU HA H 3.935 0.02 1 566 . 62 LEU HB2 H 1.733 0.02 2 567 . 62 LEU HB3 H 1.338 0.02 2 568 . 62 LEU HG H 2.195 0.02 1 569 . 62 LEU HD1 H 0.692 0.02 1 570 . 62 LEU HD2 H 0.692 0.02 1 571 . 62 LEU N N 115.204 0.2 1 572 . 63 CYS H H 7.959 0.02 1 573 . 63 CYS HA H 3.942 0.02 1 574 . 63 CYS HB2 H 3.332 0.02 2 575 . 63 CYS HB3 H 2.909 0.02 2 576 . 63 CYS C C 174.220 0.2 1 577 . 63 CYS CA C 59.627 0.2 1 578 . 63 CYS CB C 43.817 0.2 1 579 . 63 CYS N N 115.889 0.2 1 580 . 64 LYS H H 7.171 0.02 1 581 . 64 LYS HA H 4.479 0.02 1 582 . 64 LYS HB2 H 1.957 0.02 1 583 . 64 LYS HB3 H 1.957 0.02 1 584 . 64 LYS HG2 H 1.494 0.02 1 585 . 64 LYS HG3 H 1.494 0.02 1 586 . 64 LYS HD2 H 1.733 0.02 1 587 . 64 LYS HD3 H 1.733 0.02 1 588 . 64 LYS HE2 H 3.065 0.02 1 589 . 64 LYS HE3 H 3.065 0.02 1 590 . 64 LYS C C 176.885 0.2 1 591 . 64 LYS CA C 55.618 0.2 1 592 . 64 LYS CB C 32.746 0.2 1 593 . 64 LYS CG C 24.437 0.2 1 594 . 64 LYS CD C 29.112 0.2 1 595 . 64 LYS CE C 42.159 0.2 1 596 . 64 LYS N N 114.949 0.2 1 597 . 65 GLU H H 7.687 0.02 1 598 . 65 GLU HA H 4.521 0.02 1 599 . 65 GLU HB2 H 2.116 0.02 1 600 . 65 GLU HB3 H 2.116 0.02 1 601 . 65 GLU HG2 H 2.550 0.02 2 602 . 65 GLU HG3 H 2.435 0.02 2 603 . 65 GLU CA C 54.247 0.2 1 604 . 65 GLU N N 120.205 0.2 1 605 . 66 PRO HA H 4.443 0.02 1 606 . 66 PRO HB2 H 2.424 0.02 2 607 . 66 PRO HB3 H 2.080 0.02 2 608 . 66 PRO HG2 H 2.139 0.02 1 609 . 66 PRO HG3 H 2.139 0.02 1 610 . 66 PRO HD2 H 4.022 0.02 2 611 . 66 PRO HD3 H 3.907 0.02 2 612 . 66 PRO C C 176.930 0.2 1 613 . 66 PRO CA C 64.618 0.2 1 614 . 66 PRO CB C 31.493 0.2 1 615 . 66 PRO CG C 27.732 0.2 1 616 . 66 PRO CD C 50.349 0.2 1 617 . 67 ASN H H 8.356 0.02 1 618 . 67 ASN HA H 5.183 0.02 1 619 . 67 ASN HB2 H 3.185 0.02 2 620 . 67 ASN HB3 H 2.801 0.02 2 621 . 67 ASN HD21 H 7.854 0.02 2 622 . 67 ASN HD22 H 6.906 0.02 2 623 . 67 ASN C C 175.225 0.2 1 624 . 67 ASN CA C 52.014 0.2 1 625 . 67 ASN CB C 36.493 0.2 1 626 . 67 ASN N N 114.136 0.2 1 627 . 67 ASN ND2 N 111.681 0.2 1 628 . 68 ALA H H 7.423 0.02 1 629 . 68 ALA HA H 3.875 0.02 1 630 . 68 ALA HB H 1.614 0.02 1 631 . 68 ALA C C 178.550 0.2 1 632 . 68 ALA CA C 56.247 0.2 1 633 . 68 ALA CB C 21.045 0.2 1 634 . 68 ALA N N 122.272 0.2 1 635 . 69 GLN H H 8.934 0.02 1 636 . 69 GLN HA H 3.907 0.02 1 637 . 69 GLN HB2 H 2.095 0.02 1 638 . 69 GLN HB3 H 2.095 0.02 1 639 . 69 GLN HG2 H 2.415 0.02 1 640 . 69 GLN HG3 H 2.415 0.02 1 641 . 69 GLN HE21 H 7.561 0.02 2 642 . 69 GLN HE22 H 6.947 0.02 2 643 . 69 GLN C C 177.978 0.2 1 644 . 69 GLN CA C 59.266 0.2 1 645 . 69 GLN CB C 28.149 0.2 1 646 . 69 GLN CG C 33.393 0.2 1 647 . 69 GLN N N 114.135 0.2 1 648 . 69 GLN NE2 N 111.965 0.2 1 649 . 70 GLU H H 7.709 0.02 1 650 . 70 GLU HA H 4.078 0.02 1 651 . 70 GLU HB2 H 2.220 0.02 1 652 . 70 GLU HB3 H 2.220 0.02 1 653 . 70 GLU HG2 H 2.398 0.02 1 654 . 70 GLU HG3 H 2.398 0.02 1 655 . 70 GLU C C 179.037 0.2 1 656 . 70 GLU CA C 59.331 0.2 1 657 . 70 GLU CB C 29.524 0.2 1 658 . 70 GLU CG C 36.714 0.2 1 659 . 70 GLU N N 119.284 0.2 1 660 . 71 ILE H H 7.864 0.02 1 661 . 71 ILE HA H 3.678 0.02 1 662 . 71 ILE HB H 1.767 0.02 1 663 . 71 ILE HG12 H 1.146 0.02 1 664 . 71 ILE HG13 H 1.146 0.02 1 665 . 71 ILE HG2 H 0.922 0.02 1 666 . 71 ILE HD1 H 0.959 0.02 1 667 . 71 ILE C C 178.449 0.2 1 668 . 71 ILE CA C 65.245 0.2 1 669 . 71 ILE CB C 38.828 0.2 1 670 . 71 ILE CG2 C 17.631 0.2 1 671 . 71 ILE N N 119.459 0.2 1 672 . 72 LEU H H 8.544 0.02 1 673 . 72 LEU HA H 3.868 0.02 1 674 . 72 LEU HB2 H 1.740 0.02 1 675 . 72 LEU HB3 H 1.740 0.02 1 676 . 72 LEU HG H 1.740 0.02 1 677 . 72 LEU HD1 H 0.960 0.02 1 678 . 72 LEU HD2 H 0.960 0.02 1 679 . 72 LEU N N 117.657 0.2 1 680 . 73 GLN H H 8.075 0.02 1 681 . 73 GLN HA H 4.048 0.02 1 682 . 73 GLN HB2 H 2.229 0.02 1 683 . 73 GLN HB3 H 2.229 0.02 1 684 . 73 GLN HG2 H 2.493 0.02 2 685 . 73 GLN HG3 H 2.418 0.02 2 686 . 73 GLN HE21 H 7.649 0.02 2 687 . 73 GLN HE22 H 6.898 0.02 2 688 . 73 GLN C C 178.883 0.2 1 689 . 73 GLN CA C 59.301 0.2 1 690 . 73 GLN CB C 28.140 0.2 1 691 . 73 GLN CG C 34.104 0.2 1 692 . 73 GLN N N 117.524 0.2 1 693 . 73 GLN NE2 N 112.190 0.2 1 694 . 74 ARG H H 7.536 0.02 1 695 . 74 ARG HA H 4.128 0.02 1 696 . 74 ARG HB2 H 2.392 0.02 1 697 . 74 ARG HB3 H 2.392 0.02 1 698 . 74 ARG HG2 H 1.709 0.02 1 699 . 74 ARG HG3 H 1.709 0.02 1 700 . 74 ARG HD2 H 3.516 0.02 2 701 . 74 ARG HD3 H 3.120 0.02 2 702 . 74 ARG HE H 9.996 0.02 1 703 . 74 ARG C C 180.439 0.2 1 704 . 74 ARG CA C 60.739 0.2 1 705 . 74 ARG CB C 31.247 0.2 1 706 . 74 ARG CD C 43.682 0.2 1 707 . 74 ARG CZ C 159.895 0.2 1 708 . 74 ARG N N 118.571 0.2 1 709 . 74 ARG NE N 86.379 0.2 1 710 . 75 LEU H H 8.377 0.02 1 711 . 75 LEU HA H 4.038 0.02 1 712 . 75 LEU HB2 H 1.848 0.02 2 713 . 75 LEU HB3 H 1.279 0.02 2 714 . 75 LEU HG H 2.173 0.02 1 715 . 75 LEU HD1 H 0.924 0.02 2 716 . 75 LEU HD2 H 0.601 0.02 2 717 . 75 LEU N N 118.661 0.2 1 718 . 76 GLU H H 9.059 0.02 1 719 . 76 GLU HA H 3.727 0.02 1 720 . 76 GLU HB2 H 2.211 0.02 2 721 . 76 GLU HB3 H 2.015 0.02 2 722 . 76 GLU HG2 H 2.543 0.02 1 723 . 76 GLU HG3 H 2.543 0.02 1 724 . 76 GLU C C 178.513 0.2 1 725 . 76 GLU CA C 59.177 0.2 1 726 . 76 GLU CB C 28.059 0.2 1 727 . 76 GLU CG C 34.467 0.2 1 728 . 76 GLU N N 119.373 0.2 1 729 . 77 GLU H H 7.604 0.02 1 730 . 77 GLU HA H 3.987 0.02 1 731 . 77 GLU HB2 H 2.145 0.02 1 732 . 77 GLU HB3 H 2.145 0.02 1 733 . 77 GLU HG2 H 2.576 0.02 2 734 . 77 GLU HG3 H 2.273 0.02 2 735 . 77 GLU C C 179.648 0.2 1 736 . 77 GLU CA C 59.299 0.2 1 737 . 77 GLU CB C 28.890 0.2 1 738 . 77 GLU CG C 35.897 0.2 1 739 . 77 GLU N N 118.304 0.2 1 740 . 78 ILE H H 7.020 0.02 1 741 . 78 ILE HA H 3.500 0.02 1 742 . 78 ILE HB H 1.834 0.02 1 743 . 78 ILE HG12 H 1.467 0.02 1 744 . 78 ILE HG13 H 1.467 0.02 1 745 . 78 ILE HG2 H 0.782 0.02 1 746 . 78 ILE HD1 H 0.911 0.02 1 747 . 78 ILE C C 176.847 0.2 1 748 . 78 ILE CA C 64.585 0.2 1 749 . 78 ILE CB C 38.061 0.2 1 750 . 78 ILE CG1 C 28.395 0.2 1 751 . 78 ILE CG2 C 17.315 0.2 1 752 . 78 ILE CD1 C 14.672 0.2 1 753 . 78 ILE N N 120.136 0.2 1 754 . 79 ALA H H 8.127 0.02 1 755 . 79 ALA HA H 3.676 0.02 1 756 . 79 ALA HB H 1.465 0.02 1 757 . 79 ALA C C 178.911 0.2 1 758 . 79 ALA CA C 54.860 0.2 1 759 . 79 ALA CB C 19.429 0.2 1 760 . 79 ALA N N 119.084 0.2 1 761 . 80 GLU H H 7.711 0.02 1 762 . 80 GLU HA H 3.987 0.02 1 763 . 80 GLU HB2 H 2.057 0.02 1 764 . 80 GLU HB3 H 2.057 0.02 1 765 . 80 GLU HG2 H 2.409 0.02 1 766 . 80 GLU HG3 H 2.409 0.02 1 767 . 80 GLU C C 176.916 0.2 1 768 . 80 GLU CA C 57.657 0.2 1 769 . 80 GLU CB C 29.383 0.2 1 770 . 80 GLU CG C 34.944 0.2 1 771 . 80 GLU N N 113.399 0.2 1 772 . 81 ASP H H 7.126 0.02 1 773 . 81 ASP HA H 4.985 0.02 1 774 . 81 ASP HB2 H 2.876 0.02 2 775 . 81 ASP HB3 H 2.560 0.02 2 776 . 81 ASP CA C 52.035 0.2 1 777 . 81 ASP N N 114.328 0.2 1 778 . 82 PRO HA H 4.652 0.02 1 779 . 82 PRO HB2 H 2.067 0.02 2 780 . 82 PRO HB3 H 1.966 0.02 2 781 . 82 PRO HD2 H 3.810 0.02 2 782 . 82 PRO HD3 H 3.602 0.02 2 783 . 82 PRO C C 177.950 0.2 1 784 . 82 PRO CA C 64.653 0.2 1 785 . 82 PRO CB C 32.143 0.2 1 786 . 82 PRO CG C 26.405 0.2 1 787 . 82 PRO CD C 49.939 0.2 1 788 . 83 GLY H H 8.567 0.02 1 789 . 83 GLY HA2 H 4.002 0.02 2 790 . 83 GLY HA3 H 3.835 0.02 2 791 . 83 GLY C C 176.586 0.2 1 792 . 83 GLY CA C 48.279 0.2 1 793 . 83 GLY N N 110.855 0.2 1 794 . 84 THR H H 8.395 0.02 1 795 . 84 THR HA H 4.058 0.02 1 796 . 84 THR HB H 4.194 0.02 1 797 . 84 THR HG2 H 1.203 0.02 1 798 . 84 THR C C 176.442 0.2 1 799 . 84 THR CA C 64.654 0.2 1 800 . 84 THR CB C 68.310 0.2 1 801 . 84 THR CG2 C 22.860 0.2 1 802 . 84 THR N N 112.757 0.2 1 803 . 85 CYS H H 8.245 0.02 1 804 . 85 CYS HA H 4.466 0.02 1 805 . 85 CYS HB2 H 3.237 0.02 2 806 . 85 CYS HB3 H 3.138 0.02 2 807 . 85 CYS C C 176.488 0.2 1 808 . 85 CYS CA C 59.005 0.2 1 809 . 85 CYS CB C 41.569 0.2 1 810 . 85 CYS N N 124.125 0.2 1 811 . 86 GLU H H 8.648 0.02 1 812 . 86 GLU HA H 3.857 0.02 1 813 . 86 GLU HB2 H 2.262 0.02 2 814 . 86 GLU HB3 H 2.054 0.02 2 815 . 86 GLU HG2 H 2.364 0.02 1 816 . 86 GLU HG3 H 2.364 0.02 1 817 . 86 GLU C C 176.150 0.2 1 818 . 86 GLU CA C 59.198 0.2 1 819 . 86 GLU CB C 29.988 0.2 1 820 . 86 GLU CG C 36.815 0.2 1 821 . 86 GLU N N 117.360 0.2 1 822 . 87 ILE H H 6.675 0.02 1 823 . 87 ILE HA H 4.627 0.02 1 824 . 87 ILE HB H 2.289 0.02 1 825 . 87 ILE HG12 H 1.496 0.02 2 826 . 87 ILE HG13 H 1.300 0.02 2 827 . 87 ILE HG2 H 0.932 0.02 1 828 . 87 ILE HD1 H 0.932 0.02 1 829 . 87 ILE C C 177.156 0.2 1 830 . 87 ILE CA C 60.763 0.2 1 831 . 87 ILE CB C 37.649 0.2 1 832 . 87 ILE CG2 C 17.637 0.2 1 833 . 87 ILE CD1 C 14.050 0.2 1 834 . 87 ILE N N 104.649 0.2 1 835 . 88 CYS H H 8.589 0.02 1 836 . 88 CYS HA H 4.023 0.02 1 837 . 88 CYS HB2 H 3.606 0.02 2 838 . 88 CYS HB3 H 3.473 0.02 2 839 . 88 CYS C C 173.833 0.2 1 840 . 88 CYS CA C 60.383 0.2 1 841 . 88 CYS CB C 36.923 0.2 1 842 . 88 CYS N N 116.258 0.2 1 843 . 89 ALA H H 8.378 0.02 1 844 . 89 ALA HA H 4.561 0.02 1 845 . 89 ALA HB H 1.478 0.02 1 846 . 89 ALA C C 176.837 0.2 1 847 . 89 ALA CA C 52.339 0.2 1 848 . 89 ALA CB C 18.982 0.2 1 849 . 89 ALA N N 118.589 0.2 1 850 . 90 TYR H H 7.050 0.02 1 851 . 90 TYR HA H 4.804 0.02 1 852 . 90 TYR HB2 H 2.973 0.02 1 853 . 90 TYR HB3 H 2.973 0.02 1 854 . 90 TYR HD1 H 7.233 0.02 1 855 . 90 TYR HD2 H 7.233 0.02 1 856 . 90 TYR HE1 H 6.781 0.02 1 857 . 90 TYR HE2 H 6.781 0.02 1 858 . 90 TYR C C 176.997 0.2 1 859 . 90 TYR CA C 55.974 0.2 1 860 . 90 TYR CB C 39.866 0.2 1 861 . 90 TYR N N 118.345 0.2 1 862 . 91 ALA H H 8.421 0.02 1 863 . 91 ALA HA H 4.004 0.02 1 864 . 91 ALA HB H 1.317 0.02 1 865 . 91 ALA C C 177.700 0.2 1 866 . 91 ALA CA C 55.261 0.2 1 867 . 91 ALA CB C 18.434 0.2 1 868 . 91 ALA N N 127.101 0.2 1 869 . 92 ALA H H 6.462 0.02 1 870 . 92 ALA HA H 4.250 0.02 1 871 . 92 ALA HB H 1.616 0.02 1 872 . 92 ALA C C 176.357 0.2 1 873 . 92 ALA CA C 53.576 0.2 1 874 . 92 ALA CB C 19.766 0.2 1 875 . 92 ALA N N 115.217 0.2 1 876 . 93 CYS H H 8.052 0.02 1 877 . 93 CYS HA H 5.730 0.02 1 878 . 93 CYS HB2 H 4.052 0.02 2 879 . 93 CYS HB3 H 3.227 0.02 2 880 . 93 CYS C C 172.971 0.2 1 881 . 93 CYS CA C 57.323 0.2 1 882 . 93 CYS CB C 49.265 0.2 1 883 . 93 CYS N N 116.468 0.2 1 884 . 94 THR H H 9.019 0.02 1 885 . 94 THR HA H 4.885 0.02 1 886 . 94 THR HB H 4.270 0.02 1 887 . 94 THR HG2 H 1.097 0.02 1 888 . 94 THR C C 173.286 0.2 1 889 . 94 THR CA C 60.221 0.2 1 890 . 94 THR CB C 72.181 0.2 1 891 . 94 THR CG2 C 21.010 0.2 1 892 . 94 THR N N 113.933 0.2 1 893 . 95 GLY H H 8.642 0.02 1 894 . 95 GLY HA2 H 4.821 0.02 2 895 . 95 GLY HA3 H 3.616 0.02 2 896 . 95 GLY C C 174.629 0.2 1 897 . 95 GLY CA C 44.657 0.2 1 898 . 95 GLY N N 106.414 0.2 1 899 . 96 CYS H H 7.981 0.02 1 900 . 96 CYS HA H 4.155 0.02 1 901 . 96 CYS HB2 H 3.178 0.02 2 902 . 96 CYS HB3 H 3.017 0.02 2 903 . 96 CYS CA C 64.632 0.2 1 904 . 96 CYS N N 121.302 0.2 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $ex-cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name proguanylin _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 4 THR H 4 THR HA 11.5 . . 1 2 3JHNHA 5 VAL H 5 VAL HA 9.71 . . 1 3 3JHNHA 6 GLN H 6 GLN HA 8.58 . . 1 4 3JHNHA 9 ASN H 9 ASN HA 8.30 . . 1 5 3JHNHA 10 PHE H 10 PHE HA 9.3 . . 1 6 3JHNHA 11 SER H 11 SER HA 10.5 . . 1 7 3JHNHA 12 PHE H 12 PHE HA 9.40 . . 1 8 3JHNHA 13 SER H 13 SER HA 3.76 . . 1 9 3JHNHA 17 VAL H 17 VAL HA 4.48 . . 1 10 3JHNHA 18 LYS H 18 LYS HA 3.61 . . 1 11 3JHNHA 19 LYS H 19 LYS HA 5.41 . . 1 12 3JHNHA 38 ALA H 38 ALA HA 5.5 . . 1 13 3JHNHA 52 ASN H 52 ASN HA 5.27 . . 1 14 3JHNHA 54 ASN H 54 ASN HA 9.0 . . 1 15 3JHNHA 55 PHE H 55 PHE HA 3.48 . . 1 16 3JHNHA 57 GLU H 57 GLU HA 1.88 . . 1 17 3JHNHA 58 GLU H 58 GLU HA 3.34 . . 1 18 3JHNHA 59 LEU H 59 LEU HA 8.11 . . 1 19 3JHNHA 60 LYS H 60 LYS HA 2.79 . . 1 20 3JHNHA 64 LYS H 64 LYS HA 9.3 . . 1 21 3JHNHA 67 ASN H 67 ASN HA 9.65 . . 1 22 3JHNHA 69 GLN H 69 GLN HA 4.8 . . 1 23 3JHNHA 70 GLU H 70 GLU HA 5.6 . . 1 24 3JHNHA 73 GLN H 73 GLN HA 4.13 . . 1 25 3JHNHA 76 GLU H 76 GLU HA 3.86 . . 1 26 3JHNHA 77 GLU H 77 GLU HA 5.6 . . 1 27 3JHNHA 87 ILE H 87 ILE HA 10.99 . . 1 28 3JHNHA 90 TYR H 90 TYR HA 8.30 . . 1 29 3JHNHA 93 CYS H 93 CYS HA 9.5 . . 1 30 3JHNHA 94 THR H 94 THR HA 10.7 . . 1 stop_ save_