data_6398 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sulfolobus Solfataricus Acylphosphatase 1H chemical shift assignment ; _BMRB_accession_number 6398 _BMRB_flat_file_name bmr6398.str _Entry_type original _Submission_date 2004-11-23 _Accession_date 2004-11-23 _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 Corazza Alessandra . . 2 Pagano Katiuscia . . 3 Viglino Paolo . . 4 Esposito Gennaro . . 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" 462 "15N chemical shifts" 100 "coupling constants" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-02-20 update author 'addition of nitrogen shifts, and related information' 2005-12-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure, conformational stability, and enzymatic properties of acylphosphatase from the hyperthermophile Sulfolobus solfataricus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16287076 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Corazza Alessandra . . 2 Rosano Camillo . . 3 Pagano Katiuscia . . 4 Alverdi V. . . 5 Esposito Gennaro . . 6 Capanni Cristina . . 7 Bemporad Francesco . . 8 Plakoutsi Georgia . . 9 Stefani Massimo . . 10 Chiti Fabrizio . . 11 Zuccotti Simone . . 12 Bolognesi Martino . . 13 Viglino Paolo . . stop_ _Journal_abbreviation Proteins _Journal_volume 62 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 64 _Page_last 79 _Year 2006 _Details . loop_ _Keyword NMR X-ray 'Sulfolobus solfataricus Acylphosphatase' Hyperthermophile stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Sulfolobus solfataricus acylphosphatase' _Abbreviation_common 'Sulfolobus solfataricus acylphosphatase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Sulfolobus solfataricus acylphosphatase' $Sulfolobus_solfataricus_Acylphosphatase stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Sulfolobus_solfataricus_Acylphosphatase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Sso AcP' _Name_variant 'Sso AcP' _Abbreviation_common 'Sso AcP' _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function acylphoaphatase stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; GSMKKWSDTEVFEMLKRMYA RVYGLVQGVGFRKFVQIHAI RLGIKGYAKNLPDGSVEVVA EGYEEALSKLLERIKQGPPA AEVEKVDYSFSEYKGEFEDF ETY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 LYS 5 3 LYS 6 4 TRP 7 5 SER 8 6 ASP 9 7 THR 10 8 GLU 11 9 VAL 12 10 PHE 13 11 GLU 14 12 MET 15 13 LEU 16 14 LYS 17 15 ARG 18 16 MET 19 17 TYR 20 18 ALA 21 19 ARG 22 20 VAL 23 21 TYR 24 22 GLY 25 23 LEU 26 24 VAL 27 25 GLN 28 26 GLY 29 27 VAL 30 28 GLY 31 29 PHE 32 30 ARG 33 31 LYS 34 32 PHE 35 33 VAL 36 34 GLN 37 35 ILE 38 36 HIS 39 37 ALA 40 38 ILE 41 39 ARG 42 40 LEU 43 41 GLY 44 42 ILE 45 43 LYS 46 44 GLY 47 45 TYR 48 46 ALA 49 47 LYS 50 48 ASN 51 49 LEU 52 50 PRO 53 51 ASP 54 52 GLY 55 53 SER 56 54 VAL 57 55 GLU 58 56 VAL 59 57 VAL 60 58 ALA 61 59 GLU 62 60 GLY 63 61 TYR 64 62 GLU 65 63 GLU 66 64 ALA 67 65 LEU 68 66 SER 69 67 LYS 70 68 LEU 71 69 LEU 72 70 GLU 73 71 ARG 74 72 ILE 75 73 LYS 76 74 GLN 77 75 GLY 78 76 PRO 79 77 PRO 80 78 ALA 81 79 ALA 82 80 GLU 83 81 VAL 84 82 GLU 85 83 LYS 86 84 VAL 87 85 ASP 88 86 TYR 89 87 SER 90 88 PHE 91 89 SER 92 90 GLU 93 91 TYR 94 92 LYS 95 93 GLY 96 94 GLU 97 95 PHE 98 96 GLU 99 97 ASP 100 98 PHE 101 99 GLU 102 100 THR 103 101 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1Y9O "1h Nmr Structure Of Acylphosphatase From The Hyperthermophile Sulfolobus Solfataricus" 99.03 103 100.00 100.00 6.24e-66 PDB 2BJD "Sulfolobus Solfataricus Acylphosphatase. Triclinic Space Group" 98.06 101 100.00 100.00 2.82e-65 PDB 2BJE "Acylphosphatase From Sulfolobus Solfataricus. Monclinic P21 Space Group" 98.06 101 100.00 100.00 2.82e-65 PDB 4OIX "Crystal Structure Of Truncated Acylphosphatase From S. Sulfataricus" 98.06 101 100.00 100.00 2.82e-65 PDB 4OJ1 "Crystal Structure Of Truncated Acylphosphatase From S. Sulfataricus" 98.06 101 100.00 100.00 2.82e-65 PDB 4OJ3 "The Crystal Structure Of V84p Mutant Of S. Solfataricus Acylphosphatase" 98.06 101 99.01 99.01 3.04e-64 PDB 4OJG "The Crystal Structure Of V84d Mutant Of S. Solfataricus Acylphosphatase" 98.06 101 99.01 99.01 3.11e-64 PDB 4OJH "The Crystal Structure Of Truncated, Y86e Mutant Of S. Solfataricus Acylphosphatase" 98.06 101 99.01 99.01 5.13e-64 GB AAK41170 "Acylphosphatase [Sulfolobus solfataricus P2]" 98.06 101 100.00 100.00 2.82e-65 GB ACP35428 "acylphosphatase [Sulfolobus islandicus L.S.2.15]" 87.38 90 98.89 100.00 8.35e-56 GB ACP38087 "acylphosphatase [Sulfolobus islandicus M.14.25]" 87.38 90 98.89 100.00 8.35e-56 GB ACP45594 "acylphosphatase [Sulfolobus islandicus Y.G.57.14]" 87.38 90 98.89 100.00 8.35e-56 GB ACP48618 "acylphosphatase [Sulfolobus islandicus Y.N.15.51]" 87.38 90 98.89 100.00 8.35e-56 REF NP_342380 "acylphosphatase [Sulfolobus solfataricus P2]" 98.06 101 100.00 100.00 2.82e-65 REF WP_009992301 "acylphosphatase [Sulfolobus solfataricus]" 87.38 90 100.00 100.00 2.66e-56 REF WP_010923147 "acylphosphatase [Sulfolobus solfataricus]" 98.06 101 100.00 100.00 2.82e-65 REF WP_012711338 "acylphosphatase [Sulfolobus islandicus]" 87.38 90 98.89 100.00 8.35e-56 REF WP_015581176 "Acylphosphatase [Sulfolobus islandicus]" 87.38 90 97.78 100.00 2.04e-55 SP Q97ZL0 "RecName: Full=Acylphosphatase; AltName: Full=Acylphosphate phosphohydrolase [Sulfolobus solfataricus P2]" 98.06 101 100.00 100.00 2.82e-65 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Sulfolobus_solfataricus_Acylphosphatase 'Sulfolobus solfataricus' 2287 Archaea . Sulfolobus solfataricus 'phylum: crenarchaeon.' 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 $Sulfolobus_solfataricus_Acylphosphatase 'recombinant technology' 'Escherichia coli' Escherichia coli . . 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 $Sulfolobus_solfataricus_Acylphosphatase 0.4 mM . 'sodium phosphate buffer' 50 mM . NaCl 50 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sulfolobus_solfataricus_Acylphosphatase 0.7 mM [U-15N] 'sodium phosphate buffer' 50 mM . NaCl 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name felix _Version 2000 loop_ _Vendor _Address _Electronic_address Accelrys ; Accelrys, Inc. 10188 Telesis Court, Suite 100 San Diego, CA 92121 USA ; . stop_ loop_ _Task assignment stop_ _Details 'NMR data processing' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_1H_15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 1H_15N_HSQC _Sample_label $sample_2 save_ save_1H_15N_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name 1H_15N_NOESY-HSQC _Sample_label $sample_2 save_ save_COSY _Saveframe_category NMR_applied_experiment _Experiment_name COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H_15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H_15N_HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H_15N_NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name 1H_15N_NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details ; Sso AcP 0.4 mM dissolved in aqueous solution with 50 mM sodium phosphate buffer and 50 mM NaCl, pH=5.6. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.6 0.1 pH temperature 310 0.1 K stop_ save_ save_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.79 0.1 pH temperature 310 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label 'LEU residue no. 69' H 1 'methyl protons' ppm 0.529 internal direct . . . 1.0 $entry_citation $entry_citation 'LEU residue no. 69' N 15 'methyl protons' ppm 0.529 external indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Sulfolobus solfataricus acylphosphatase' _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 . 4 LYS H H 8.306 0.01 1 2 . 4 LYS HA H 4.347 0.01 1 3 . 4 LYS HB2 H 2.012 0.01 2 4 . 4 LYS HB3 H 1.746 0.01 2 5 . 4 LYS HG2 H 1.524 0.01 2 6 . 4 LYS HG3 H 1.391 0.01 2 7 . 4 LYS HD2 H 1.869 0.01 2 8 . 4 LYS HD3 H 1.668 0.01 2 9 . 4 LYS N N 122.670 0.26 1 10 . 5 LYS H H 8.277 0.01 1 11 . 5 LYS HA H 4.377 0.01 1 12 . 5 LYS HB2 H 1.783 0.01 2 13 . 5 LYS HB3 H 1.438 0.01 2 14 . 5 LYS HG2 H 1.374 0.01 2 15 . 5 LYS HG3 H 1.725 0.01 2 16 . 5 LYS N N 122.637 0.26 1 17 . 6 TRP H H 8.184 0.01 1 18 . 6 TRP HA H 4.763 0.01 1 19 . 6 TRP HB2 H 3.412 0.01 2 20 . 6 TRP HB3 H 3.341 0.01 2 21 . 6 TRP HD1 H 7.352 0.01 1 22 . 6 TRP HE1 H 10.178 0.01 1 23 . 6 TRP HE3 H 7.728 0.01 1 24 . 6 TRP HZ3 H 7.235 0.01 1 25 . 6 TRP HH2 H 7.339 0.01 1 26 . 6 TRP HZ2 H 7.596 0.01 1 27 . 6 TRP N N 122.062 0.26 1 28 . 7 SER H H 8.064 0.01 1 29 . 7 SER HA H 4.476 0.01 1 30 . 7 SER HB2 H 3.942 0.01 2 31 . 7 SER HB3 H 3.758 0.01 2 32 . 7 SER N N 116.136 0.26 1 33 . 8 ASP H H 8.346 0.01 1 34 . 8 ASP HA H 4.706 0.01 1 35 . 8 ASP HB2 H 2.843 0.01 2 36 . 8 ASP HB3 H 2.785 0.01 2 37 . 8 ASP N N 122.032 0.26 1 38 . 9 THR H H 8.000 0.01 1 39 . 9 THR HA H 4.382 0.01 1 40 . 9 THR HB H 4.314 0.01 1 41 . 9 THR N N 112.407 0.26 1 42 . 10 GLU H H 8.206 0.01 1 43 . 10 GLU HA H 4.338 0.01 1 44 . 10 GLU HG2 H 2.314 0.01 2 45 . 10 GLU HG3 H 2.259 0.01 2 46 . 11 VAL H H 7.912 0.01 1 47 . 11 VAL HA H 4.127 0.01 1 48 . 11 VAL HB H 2.097 0.01 1 49 . 11 VAL N N 119.527 0.26 1 50 . 12 PHE H H 8.127 0.01 1 51 . 12 PHE HA H 4.613 0.01 1 52 . 12 PHE HB2 H 3.222 0.01 2 53 . 12 PHE HB3 H 3.092 0.01 2 54 . 12 PHE HD1 H 7.296 0.01 3 55 . 12 PHE HE1 H 7.195 0.01 3 56 . 12 PHE N N 122.599 0.26 1 57 . 13 GLU H H 8.191 0.01 1 58 . 13 GLU HA H 4.395 0.01 1 59 . 13 GLU HB2 H 1.989 0.01 2 60 . 13 GLU HB3 H 2.134 0.01 2 61 . 13 GLU N N 120.273 0.26 1 62 . 14 MET H H 8.406 0.01 1 63 . 14 MET HA H 4.706 0.01 1 64 . 14 MET HB2 H 2.324 0.01 2 65 . 14 MET HB3 H 2.218 0.01 2 66 . 14 MET N N 119.364 0.26 1 67 . 15 LEU H H 7.927 0.01 1 68 . 15 LEU HA H 4.483 0.01 1 69 . 15 LEU HB2 H 1.172 0.01 1 70 . 15 LEU HB3 H 0.454 0.01 1 71 . 15 LEU HG H 1.172 0.01 1 72 . 15 LEU HD1 H 0.222 0.01 2 73 . 15 LEU HD2 H -0.099 0.01 2 74 . 15 LEU N N 123.115 0.26 1 75 . 16 LYS H H 8.953 0.01 1 76 . 16 LYS HA H 4.968 0.01 1 77 . 16 LYS N N 119.774 0.26 1 78 . 17 ARG H H 8.462 0.01 1 79 . 17 ARG HA H 5.636 0.01 1 80 . 17 ARG N N 120.285 0.26 1 81 . 18 MET H H 10.153 0.01 1 82 . 18 MET HA H 5.237 0.01 1 83 . 18 MET HB2 H 2.152 0.01 1 84 . 18 MET HB3 H 1.895 0.01 1 85 . 18 MET HE H 1.753 0.01 1 86 . 18 MET N N 127.633 0.26 1 87 . 19 TYR H H 8.812 0.01 1 88 . 19 TYR HA H 5.231 0.01 1 89 . 19 TYR HD1 H 7.108 0.01 3 90 . 19 TYR HE1 H 6.807 0.01 3 91 . 19 TYR N N 127.366 0.26 1 92 . 20 ALA H H 9.122 0.01 1 93 . 20 ALA HA H 5.436 0.01 1 94 . 20 ALA HB H 1.126 0.01 1 95 . 20 ALA N N 127.594 0.26 1 96 . 21 ARG H H 9.064 0.01 1 97 . 21 ARG HA H 5.237 0.01 1 98 . 21 ARG HB2 H 1.939 0.01 2 99 . 21 ARG HB3 H 1.810 0.01 2 100 . 21 ARG HD2 H 3.282 0.01 2 101 . 21 ARG HD3 H 3.155 0.01 2 102 . 21 ARG HE H 7.625 0.01 1 103 . 21 ARG N N 122.390 0.26 1 104 . 21 ARG NE N 118.455 0.26 1 105 . 22 VAL H H 9.081 0.01 1 106 . 22 VAL HA H 4.572 0.01 1 107 . 22 VAL HB H 1.733 0.01 1 108 . 22 VAL HG1 H 0.859 0.01 2 109 . 22 VAL HG2 H 0.810 0.01 2 110 . 22 VAL N N 125.290 0.26 1 111 . 23 TYR H H 8.770 0.01 1 112 . 23 TYR HA H 5.090 0.01 1 113 . 23 TYR HB2 H 2.799 0.01 1 114 . 23 TYR HB3 H 3.203 0.01 1 115 . 23 TYR HD1 H 7.150 0.01 3 116 . 23 TYR HE1 H 6.809 0.01 3 117 . 23 TYR N N 122.407 0.26 1 118 . 24 GLY H H 9.125 0.01 1 119 . 24 GLY HA2 H 4.944 0.01 2 120 . 24 GLY HA3 H 3.927 0.01 2 121 . 24 GLY N N 109.928 0.26 1 122 . 25 LEU H H 8.872 0.01 1 123 . 25 LEU HA H 4.879 0.01 1 124 . 25 LEU HB2 H 1.998 0.01 1 125 . 25 LEU HB3 H 1.722 0.01 1 126 . 25 LEU HG H 1.814 0.01 1 127 . 25 LEU N N 129.193 0.26 1 128 . 26 VAL H H 7.879 0.01 1 129 . 26 VAL HA H 4.500 0.01 1 130 . 26 VAL HB H 1.852 0.01 1 131 . 26 VAL HG1 H 0.704 0.01 2 132 . 26 VAL HG2 H 0.467 0.01 2 133 . 26 VAL N N 111.296 0.26 1 134 . 27 GLN H H 7.878 0.01 1 135 . 27 GLN HA H 5.098 0.01 1 136 . 27 GLN HB2 H 2.095 0.01 2 137 . 27 GLN HB3 H 2.054 0.01 2 138 . 27 GLN HG2 H 2.495 0.01 2 139 . 27 GLN HG3 H 2.266 0.01 2 140 . 27 GLN HE21 H 6.629 0.01 1 141 . 27 GLN HE22 H 7.701 0.01 1 142 . 27 GLN N N 118.862 0.26 1 143 . 27 GLN NE2 N 111.441 0.26 1 144 . 28 GLY H H 10.409 0.01 1 145 . 28 GLY HA2 H 4.233 0.01 2 146 . 28 GLY HA3 H 4.041 0.01 2 147 . 28 GLY N N 112.946 0.26 1 148 . 29 VAL H H 7.892 0.01 1 149 . 29 VAL HA H 4.684 0.01 1 150 . 29 VAL HB H 2.403 0.01 1 151 . 29 VAL HG1 H 0.755 0.01 2 152 . 29 VAL HG2 H 0.694 0.01 2 153 . 29 VAL N N 108.865 0.26 1 154 . 30 GLY H H 10.200 0.01 1 155 . 30 GLY N N 114.845 0.26 1 156 . 31 PHE H H 9.700 0.01 1 157 . 31 PHE HA H 3.827 0.01 1 158 . 31 PHE HB2 H 3.866 0.01 2 159 . 31 PHE HB3 H 2.940 0.01 2 160 . 31 PHE HD1 H 7.108 0.01 3 161 . 31 PHE HE1 H 6.807 0.01 3 162 . 31 PHE N N 124.728 0.26 1 163 . 32 ARG H H 9.144 0.01 1 164 . 32 ARG HA H 4.707 0.01 1 165 . 32 ARG HG2 H 1.637 0.01 2 166 . 32 ARG HG3 H 1.541 0.01 2 167 . 32 ARG N N 117.861 0.26 1 168 . 33 LYS H H 8.922 0.01 1 169 . 33 LYS HA H 4.081 0.01 1 170 . 33 LYS HB2 H 1.920 0.01 1 171 . 33 LYS HB3 H 1.859 0.01 1 172 . 33 LYS N N 118.904 0.26 1 173 . 34 PHE H H 7.754 0.01 1 174 . 34 PHE HA H 4.288 0.01 1 175 . 34 PHE HB2 H 3.370 0.01 1 176 . 34 PHE HB3 H 3.220 0.01 1 177 . 34 PHE HD1 H 7.127 0.01 3 178 . 34 PHE HE1 H 7.187 0.01 3 179 . 34 PHE N N 119.339 0.26 1 180 . 35 VAL H H 8.376 0.01 1 181 . 35 VAL HA H 3.088 0.01 1 182 . 35 VAL HB H 2.210 0.01 1 183 . 35 VAL HG1 H 1.129 0.01 1 184 . 35 VAL HG2 H 0.873 0.01 1 185 . 35 VAL N N 118.429 0.26 1 186 . 36 GLN H H 8.296 0.01 1 187 . 36 GLN HA H 3.401 0.01 1 188 . 36 GLN HB2 H 2.608 0.01 2 189 . 36 GLN HB3 H 2.232 0.01 2 190 . 36 GLN HG2 H 2.382 0.01 2 191 . 36 GLN HG3 H 1.865 0.01 2 192 . 36 GLN N N 118.756 0.26 1 193 . 36 GLN HE21 H 7.944 0.01 2 194 . 36 GLN HE22 H 7.245 0.01 2 195 . 36 GLN NE2 N 113.062 0.26 1 196 . 37 ILE H H 8.483 0.01 1 197 . 37 ILE HA H 3.638 0.01 1 198 . 37 ILE HB H 1.708 0.01 1 199 . 37 ILE HG12 H 1.585 0.01 2 200 . 37 ILE HG13 H 1.189 0.01 2 201 . 37 ILE HG2 H 0.579 0.01 1 202 . 37 ILE HD1 H 0.812 0.01 1 203 . 37 ILE N N 117.723 0.26 1 204 . 38 HIS H H 7.026 0.01 1 205 . 38 HIS HA H 4.043 0.01 1 206 . 38 HIS HD2 H 5.651 0.01 1 207 . 38 HIS N N 117.848 0.26 1 208 . 39 ALA H H 8.811 0.01 1 209 . 39 ALA HA H 3.654 0.01 1 210 . 39 ALA HB H 0.489 0.01 1 211 . 39 ALA N N 121.962 0.26 1 212 . 40 ILE H H 8.446 0.01 1 213 . 40 ILE HA H 3.997 0.01 1 214 . 40 ILE HB H 1.914 0.01 1 215 . 40 ILE HG2 H 1.042 0.01 1 216 . 40 ILE HD1 H 1.089 0.01 1 217 . 40 ILE N N 118.152 0.26 1 218 . 41 ARG H H 7.532 0.01 1 219 . 41 ARG HA H 4.137 0.01 1 220 . 41 ARG HB2 H 2.027 0.01 2 221 . 41 ARG HB3 H 1.959 0.01 2 222 . 41 ARG HG2 H 1.828 0.01 2 223 . 41 ARG HG3 H 1.739 0.01 2 224 . 41 ARG N N 120.361 0.26 1 225 . 42 LEU H H 7.610 0.01 1 226 . 42 LEU HA H 4.466 0.01 1 227 . 42 LEU HG H 1.780 0.01 1 228 . 42 LEU HD1 H 1.022 0.01 2 229 . 42 LEU HD2 H 0.871 0.01 2 230 . 42 LEU N N 116.782 0.26 1 231 . 43 GLY H H 7.936 0.01 1 232 . 43 GLY HA2 H 4.205 0.01 2 233 . 43 GLY HA3 H 4.089 0.01 2 234 . 43 GLY N N 109.245 0.26 1 235 . 44 ILE H H 8.452 0.01 1 236 . 44 ILE HA H 4.415 0.01 1 237 . 44 ILE HB H 1.668 0.01 1 238 . 44 ILE HG2 H 0.837 0.01 1 239 . 44 ILE HD1 H 0.979 0.01 1 240 . 44 ILE N N 122.642 0.26 1 241 . 45 LYS H H 8.233 0.01 1 242 . 45 LYS HA H 4.757 0.01 1 243 . 45 LYS HB2 H 2.074 0.01 2 244 . 45 LYS HB3 H 1.904 0.01 2 245 . 45 LYS HG2 H 1.559 0.01 2 246 . 45 LYS HG3 H 1.309 0.01 2 247 . 45 LYS HZ H 7.371 0.01 1 248 . 45 LYS N N 124.790 0.26 1 249 . 46 GLY H H 8.728 0.01 1 250 . 46 GLY HA2 H 4.791 0.01 2 251 . 46 GLY HA3 H 1.737 0.01 2 252 . 46 GLY N N 108.334 0.26 1 253 . 47 TYR H H 8.590 0.01 1 254 . 47 TYR HA H 4.684 0.01 1 255 . 47 TYR HB2 H 2.710 0.01 2 256 . 47 TYR HB3 H 2.539 0.01 2 257 . 47 TYR HD1 H 6.609 0.01 3 258 . 47 TYR HE1 H 6.539 0.01 3 259 . 47 TYR N N 119.691 0.26 1 260 . 48 ALA H H 7.896 0.01 1 261 . 48 ALA HA H 5.803 0.01 1 262 . 48 ALA HB H 1.563 0.01 1 263 . 48 ALA N N 118.372 0.26 1 264 . 49 LYS H H 9.816 0.01 1 265 . 49 LYS HA H 5.640 0.01 1 266 . 49 LYS HB2 H 2.047 0.01 2 267 . 49 LYS HB3 H 1.917 0.01 2 268 . 49 LYS HG2 H 1.575 0.01 2 269 . 49 LYS HG3 H 1.418 0.01 2 270 . 49 LYS N N 123.305 0.26 1 271 . 50 ASN H H 8.406 0.01 1 272 . 50 ASN HA H 5.151 0.01 1 273 . 50 ASN HB2 H 3.130 0.01 1 274 . 50 ASN HB3 H 2.822 0.01 1 275 . 50 ASN N N 126.089 0.26 1 276 . 50 ASN ND2 N 109.769 0.26 1 277 . 51 LEU H H 8.380 0.01 1 278 . 51 LEU HA H 4.996 0.01 1 279 . 51 LEU HB2 H 2.034 0.01 2 280 . 51 LEU HB3 H 1.568 0.01 2 281 . 51 LEU HG H 1.688 0.01 1 282 . 51 LEU N N 124.169 0.26 1 283 . 52 PRO HA H 4.344 0.01 1 284 . 52 PRO HB2 H 2.257 0.01 2 285 . 52 PRO HB3 H 1.991 0.01 2 286 . 53 ASP H H 7.691 0.01 1 287 . 53 ASP HA H 4.689 0.01 1 288 . 53 ASP HB2 H 3.211 0.01 2 289 . 53 ASP HB3 H 2.727 0.01 2 290 . 53 ASP N N 115.306 0.26 1 291 . 54 GLY H H 8.016 0.01 1 292 . 54 GLY HA2 H 4.632 0.01 2 293 . 54 GLY HA3 H 3.618 0.01 2 294 . 54 GLY N N 107.509 0.26 1 295 . 55 SER H H 8.182 0.01 1 296 . 55 SER HA H 4.870 0.01 1 297 . 55 SER N N 118.507 0.26 1 298 . 56 VAL H H 8.490 0.01 1 299 . 56 VAL HA H 4.967 0.01 1 300 . 56 VAL HB H 1.559 0.01 1 301 . 56 VAL N N 119.783 0.26 1 302 . 57 GLU H H 9.302 0.01 1 303 . 57 GLU HA H 5.109 0.01 1 304 . 57 GLU N N 127.025 0.26 1 305 . 58 VAL H H 9.300 0.01 1 306 . 58 VAL HA H 4.932 0.01 1 307 . 58 VAL HB H 1.920 0.01 1 308 . 58 VAL HG1 H 1.021 0.01 2 309 . 58 VAL HG2 H 0.905 0.01 2 310 . 58 VAL N N 126.316 0.26 1 311 . 59 VAL H H 8.083 0.01 1 312 . 59 VAL HA H 4.664 0.01 1 313 . 59 VAL HB H 1.555 0.01 1 314 . 59 VAL HG1 H 0.931 0.01 2 315 . 59 VAL HG2 H 0.899 0.01 2 316 . 59 VAL N N 125.889 0.26 1 317 . 60 ALA H H 9.110 0.01 1 318 . 60 ALA HA H 5.474 0.01 1 319 . 60 ALA HB H 1.199 0.01 1 320 . 60 ALA N N 127.239 0.26 1 321 . 61 GLU H H 9.861 0.01 1 322 . 61 GLU HA H 5.814 0.01 1 323 . 61 GLU HB2 H 2.442 0.01 2 324 . 61 GLU HB3 H 2.381 0.01 2 325 . 61 GLU HG2 H 2.731 0.01 2 326 . 61 GLU HG3 H 2.649 0.01 2 327 . 61 GLU N N 120.427 0.26 1 328 . 62 GLY H H 8.679 0.01 1 329 . 62 GLY HA2 H 4.418 0.01 2 330 . 62 GLY HA3 H 4.058 0.01 2 331 . 62 GLY N N 107.881 0.26 1 332 . 63 TYR H H 8.561 0.01 1 333 . 63 TYR HA H 4.857 0.01 1 334 . 63 TYR HB2 H 2.908 0.01 1 335 . 63 TYR HB3 H 3.523 0.01 1 336 . 63 TYR HD1 H 7.244 0.01 3 337 . 63 TYR HE1 H 6.923 0.01 3 338 . 63 TYR N N 119.836 0.26 1 339 . 64 GLU H H 9.060 0.01 1 340 . 64 GLU HA H 3.880 0.01 1 341 . 64 GLU N N 123.256 0.26 1 342 . 65 GLU H H 9.266 0.01 1 343 . 65 GLU HA H 4.193 0.01 1 344 . 65 GLU HB2 H 2.211 0.01 2 345 . 65 GLU HB3 H 2.085 0.01 2 346 . 65 GLU HG2 H 2.425 0.01 2 347 . 65 GLU HG3 H 2.334 0.01 2 348 . 65 GLU N N 118.123 0.26 1 349 . 66 ALA H H 7.054 0.01 1 350 . 66 ALA HA H 4.265 0.01 1 351 . 66 ALA HB H 1.783 0.01 1 352 . 66 ALA N N 122.105 0.26 1 353 . 67 LEU H H 8.533 0.01 1 354 . 67 LEU HA H 3.902 0.01 1 355 . 67 LEU HG H 1.793 0.01 1 356 . 67 LEU HD1 H 1.050 0.01 2 357 . 67 LEU HD2 H 0.829 0.01 2 358 . 67 LEU N N 118.041 0.26 1 359 . 68 SER H H 8.338 0.01 1 360 . 68 SER HA H 4.225 0.01 1 361 . 68 SER HB2 H 4.119 0.01 2 362 . 68 SER HB3 H 4.085 0.01 2 363 . 68 SER N N 113.989 0.26 1 364 . 69 LYS H H 7.659 0.01 1 365 . 69 LYS HA H 4.168 0.01 1 366 . 69 LYS HB2 H 2.184 0.01 2 367 . 69 LYS HB3 H 1.907 0.01 2 368 . 69 LYS N N 122.189 0.26 1 369 . 70 LEU H H 8.417 0.01 1 370 . 70 LEU HA H 3.784 0.01 1 371 . 70 LEU HB2 H 1.979 0.01 2 372 . 70 LEU HB3 H 1.499 0.01 2 373 . 70 LEU HG H 1.339 0.01 1 374 . 70 LEU HD1 H 0.721 0.01 2 375 . 70 LEU HD2 H 0.665 0.01 2 376 . 70 LEU N N 121.428 0.26 1 377 . 71 LEU H H 8.665 0.01 1 378 . 71 LEU HA H 3.891 0.01 1 379 . 71 LEU HB2 H 1.991 0.01 2 380 . 71 LEU HB3 H 1.528 0.01 2 381 . 71 LEU HG H 1.288 0.01 1 382 . 71 LEU HD1 H 0.529 0.01 2 383 . 71 LEU HD2 H 0.304 0.01 2 384 . 71 LEU N N 120.355 0.26 1 385 . 72 GLU H H 7.488 0.01 1 386 . 72 GLU HA H 3.967 0.01 1 387 . 72 GLU HB2 H 2.346 0.01 2 388 . 72 GLU HB3 H 2.210 0.01 2 389 . 72 GLU N N 116.089 0.26 1 390 . 73 ARG H H 7.412 0.01 1 391 . 73 ARG HA H 4.263 0.01 1 392 . 73 ARG HB2 H 1.962 0.01 2 393 . 73 ARG HB3 H 1.401 0.01 2 394 . 73 ARG HD2 H 2.717 0.01 2 395 . 73 ARG HD3 H 2.499 0.01 2 396 . 73 ARG N N 116.043 0.26 1 397 . 74 ILE H H 8.637 0.01 1 398 . 74 ILE HA H 3.763 0.01 1 399 . 74 ILE HB H 2.194 0.01 1 400 . 74 ILE HG12 H 1.863 0.01 2 401 . 74 ILE HG13 H 1.187 0.01 2 402 . 74 ILE HG2 H 1.017 0.01 1 403 . 74 ILE HD1 H 0.721 0.01 1 404 . 74 ILE N N 120.613 0.26 1 405 . 75 LYS H H 7.707 0.01 1 406 . 75 LYS HA H 3.985 0.01 1 407 . 75 LYS HB2 H 1.973 0.01 2 408 . 75 LYS HB3 H 1.865 0.01 2 409 . 75 LYS HE2 H 3.079 0.01 2 410 . 75 LYS HE3 H 2.834 0.01 2 411 . 75 LYS N N 112.553 0.26 1 412 . 76 GLN H H 7.237 0.01 1 413 . 76 GLN HA H 4.359 0.01 1 414 . 76 GLN N N 115.951 0.26 1 415 . 76 GLN HE21 H 7.515 0.01 2 416 . 76 GLN HE22 H 6.835 0.01 2 417 . 76 GLN NE2 N 111.696 0.26 1 418 . 77 GLY H H 8.196 0.01 1 419 . 77 GLY HA2 H 3.667 0.01 2 420 . 77 GLY HA3 H 2.823 0.01 2 421 . 77 GLY N N 102.541 0.26 1 422 . 78 PRO HA H 4.167 0.01 1 423 . 79 PRO HA H 4.311 0.01 1 424 . 79 PRO HB2 H 2.455 0.01 2 425 . 79 PRO HB3 H 2.115 0.01 2 426 . 79 PRO HD2 H 3.777 0.01 2 427 . 79 PRO HD3 H 3.729 0.01 2 428 . 80 ALA H H 8.059 0.01 1 429 . 80 ALA HA H 4.400 0.01 1 430 . 80 ALA HB H 1.539 0.01 1 431 . 80 ALA N N 115.584 0.26 1 432 . 81 ALA H H 7.677 0.01 1 433 . 81 ALA HA H 4.627 0.01 1 434 . 81 ALA HB H 1.507 0.01 1 435 . 81 ALA N N 117.902 0.26 1 436 . 82 GLU H H 8.406 0.01 1 437 . 82 GLU HA H 4.703 0.01 1 438 . 82 GLU HB2 H 2.123 0.01 2 439 . 82 GLU HB3 H 2.065 0.01 2 440 . 82 GLU HG2 H 2.324 0.01 2 441 . 82 GLU HG3 H 2.208 0.01 2 442 . 82 GLU N N 118.961 0.26 1 443 . 83 VAL H H 8.985 0.01 1 444 . 83 VAL HA H 3.702 0.01 1 445 . 83 VAL HB H 2.110 0.01 1 446 . 83 VAL N N 127.353 0.26 1 447 . 84 GLU H H 9.581 0.01 1 448 . 84 GLU HA H 4.497 0.01 1 449 . 84 GLU HG2 H 2.413 0.01 2 450 . 84 GLU HG3 H 2.259 0.01 2 451 . 84 GLU N N 129.587 0.26 1 452 . 85 LYS H H 7.728 0.01 1 453 . 85 LYS HA H 4.699 0.01 1 454 . 85 LYS HB2 H 1.938 0.01 2 455 . 85 LYS HB3 H 1.555 0.01 2 456 . 85 LYS HG2 H 1.411 0.01 2 457 . 85 LYS HG3 H 1.329 0.01 2 458 . 85 LYS N N 116.315 0.26 1 459 . 86 VAL H H 8.560 0.01 1 460 . 86 VAL HA H 5.151 0.01 1 461 . 86 VAL HB H 2.156 0.01 1 462 . 86 VAL HG1 H 1.055 0.01 1 463 . 86 VAL HG2 H 0.946 0.01 1 464 . 86 VAL N N 122.273 0.26 1 465 . 87 ASP H H 9.287 0.01 1 466 . 87 ASP HA H 5.300 0.01 1 467 . 87 ASP HB2 H 2.997 0.01 1 468 . 87 ASP HB3 H 2.813 0.01 1 469 . 87 ASP N N 128.937 0.26 1 470 . 88 TYR H H 8.320 0.01 1 471 . 88 TYR HA H 6.168 0.01 1 472 . 88 TYR HB2 H 2.936 0.01 2 473 . 88 TYR HB3 H 2.847 0.01 2 474 . 88 TYR HD1 H 6.801 0.01 3 475 . 88 TYR HE1 H 7.005 0.01 3 476 . 88 TYR N N 119.523 0.26 1 477 . 89 SER H H 9.241 0.01 1 478 . 89 SER HA H 4.652 0.01 1 479 . 89 SER N N 112.905 0.26 1 480 . 90 PHE H H 8.988 0.01 1 481 . 90 PHE HA H 6.058 0.01 1 482 . 90 PHE HB2 H 3.263 0.01 1 483 . 90 PHE HB3 H 3.182 0.01 1 484 . 90 PHE HZ H 7.330 0.01 1 485 . 90 PHE HD1 H 7.495 0.01 3 486 . 90 PHE HE1 H 7.246 0.01 3 487 . 90 PHE N N 119.867 0.26 1 488 . 91 SER H H 9.839 0.01 1 489 . 91 SER HA H 4.920 0.01 1 490 . 91 SER HB2 H 4.228 0.01 1 491 . 91 SER HB3 H 3.994 0.01 1 492 . 91 SER N N 117.000 0.26 1 493 . 92 GLU H H 8.513 0.01 1 494 . 92 GLU HA H 4.512 0.01 1 495 . 92 GLU HG2 H 2.539 0.01 2 496 . 92 GLU HG3 H 2.473 0.01 2 497 . 93 TYR H H 8.753 0.01 1 498 . 93 TYR HA H 4.123 0.01 1 499 . 93 TYR HB2 H 2.834 0.01 2 500 . 93 TYR HB3 H 2.604 0.01 2 501 . 93 TYR HD1 H 6.990 0.01 3 502 . 93 TYR HE1 H 6.790 0.01 3 503 . 93 TYR N N 123.396 0.26 1 504 . 94 LYS H H 8.961 0.01 1 505 . 94 LYS HA H 4.483 0.01 1 506 . 94 LYS HB2 H 1.784 0.01 2 507 . 94 LYS HB3 H 1.635 0.01 2 508 . 94 LYS N N 126.537 0.26 1 509 . 95 GLY H H 7.364 0.01 1 510 . 95 GLY HA2 H 3.661 0.01 2 511 . 95 GLY HA3 H 3.514 0.01 2 512 . 95 GLY N N 112.161 0.26 1 513 . 96 GLU H H 7.531 0.01 1 514 . 96 GLU HA H 3.932 0.01 1 515 . 96 GLU HB2 H 1.327 0.01 2 516 . 96 GLU HB3 H 0.932 0.01 2 517 . 96 GLU HG2 H 1.627 0.01 2 518 . 96 GLU HG3 H 1.395 0.01 2 519 . 96 GLU N N 118.048 0.26 1 520 . 97 PHE H H 7.981 0.01 1 521 . 97 PHE HA H 5.062 0.01 1 522 . 97 PHE HB2 H 3.661 0.01 1 523 . 97 PHE HB3 H 3.086 0.01 1 524 . 97 PHE HZ H 6.885 0.01 1 525 . 97 PHE HD1 H 7.373 0.01 3 526 . 97 PHE HE1 H 7.305 0.01 3 527 . 97 PHE N N 117.114 0.26 1 528 . 98 GLU H H 9.233 0.01 1 529 . 98 GLU HA H 4.707 0.01 1 530 . 98 GLU HG2 H 2.387 0.01 2 531 . 98 GLU HG3 H 2.300 0.01 2 532 . 98 GLU N N 118.989 0.26 1 533 . 99 ASP H H 8.299 0.01 1 534 . 99 ASP HA H 4.898 0.01 1 535 . 99 ASP N N 120.486 0.26 1 536 . 100 PHE H H 9.220 0.01 1 537 . 100 PHE HA H 5.409 0.01 1 538 . 100 PHE HB2 H 3.298 0.01 2 539 . 100 PHE HB3 H 2.991 0.01 2 540 . 100 PHE HZ H 6.847 0.01 1 541 . 100 PHE HD1 H 6.724 0.01 3 542 . 100 PHE HE1 H 6.888 0.01 3 543 . 100 PHE N N 121.750 0.26 1 544 . 101 GLU H H 7.956 0.01 1 545 . 101 GLU HA H 4.795 0.01 1 546 . 101 GLU HB2 H 1.876 0.01 1 547 . 101 GLU HB3 H 1.685 0.01 1 548 . 101 GLU HG2 H 2.471 0.01 2 549 . 101 GLU HG3 H 2.354 0.01 2 550 . 101 GLU N N 129.018 0.26 1 551 . 102 THR H H 8.121 0.01 1 552 . 102 THR HA H 5.363 0.01 1 553 . 102 THR HB H 4.232 0.01 1 554 . 102 THR HG2 H 1.163 0.01 1 555 . 102 THR N N 107.638 0.26 1 556 . 103 TYR H H 8.624 0.01 1 557 . 103 TYR HA H 4.831 0.01 1 558 . 103 TYR HB2 H 3.425 0.01 2 559 . 103 TYR HB3 H 2.493 0.01 2 560 . 103 TYR HD1 H 6.884 0.01 3 561 . 103 TYR HE1 H 6.543 0.01 3 562 . 103 TYR N N 125.341 0.26 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_list_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'Sulfolobus solfataricus acylphosphatase' _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 LYS H 4 LYS HA 8.16 . . 0.35 2 3JHNHA 6 TRP H 6 TRP HA 7.08 . . 0.40 3 3JHNHA 7 SER H 7 SER HA 7.46 . . 0.31 4 3JHNHA 12 PHE H 12 PHE HA 6.90 . . 0.36 5 3JHNHA 13 GLU H 13 GLU HA 8.12 . . 0.56 6 3JHNHA 16 LYS H 16 LYS HA 9.14 . . 0.20 7 3JHNHA 18 MET H 18 MET HA 12.94 . . 0.50 8 3JHNHA 22 VAL H 22 VAL HA 9.25 . . 0.26 9 3JHNHA 23 TYR H 23 TYR HA 9.94 . . 0.50 10 3JHNHA 25 LEU H 25 LEU HA 9.06 . . 0.32 11 3JHNHA 27 GLN H 27 GLN HA 12.49 . . 0.73 12 3JHNHA 29 VAL H 29 VAL HA 11.41 . . 0.50 13 3JHNHA 33 LYS H 33 LYS HA 4.86 . . 0.15 14 3JHNHA 34 PHE H 34 PHE HA 5.69 . . 0.26 15 3JHNHA 35 VAL H 35 VAL HA 5.84 . . 0.33 16 3JHNHA 37 ILE H 37 ILE HA 4.75 . . 0.09 17 3JHNHA 38 HIS H 38 HIS HA 6.34 . . 0.16 18 3JHNHA 39 ALA H 39 ALA HA 4.90 . . 0.30 19 3JHNHA 40 ILE H 40 ILE HA 4.99 . . 0.16 20 3JHNHA 41 ARG H 41 ARG HA 4.65 . . 0.13 21 3JHNHA 42 LEU H 42 LEU HA 7.56 . . 0.20 22 3JHNHA 44 ILE H 44 ILE HA 8.05 . . 0.29 23 3JHNHA 45 LYS H 45 LYS HA 9.03 . . 0.62 24 3JHNHA 47 TYR H 47 TYR HA 5.43 . . 0.22 25 3JHNHA 49 LYS H 49 LYS HA 11.44 . . 0.50 26 3JHNHA 50 ASN H 50 ASN HA 8.51 . . 0.25 27 3JHNHA 51 LEU H 51 LEU HA 9.20 . . 0.29 28 3JHNHA 55 SER H 55 SER HA 8.29 . . 0.15 29 3JHNHA 56 VAL H 56 VAL HA 9.38 . . 0.34 30 3JHNHA 57 GLU H 57 GLU HA 11.44 . . 0.50 31 3JHNHA 58 VAL H 58 VAL HA 9.16 . . 0.39 32 3JHNHA 63 TYR H 63 TYR HA 6.06 . . 0.28 33 3JHNHA 64 GLU H 64 GLU HA 3.47 . . 1.00 34 3JHNHA 65 GLU H 65 GLU HA 4.52 . . 0.13 35 3JHNHA 66 ALA H 66 ALA HA 8.32 . . 0.44 36 3JHNHA 67 LEU H 67 LEU HA 5.69 . . 0.38 37 3JHNHA 68 SER H 68 SER HA 5.26 . . 0.17 38 3JHNHA 69 LYS H 69 LYS HA 6.71 . . 0.17 39 3JHNHA 70 LEU H 70 LEU HA 4.98 . . 0.22 40 3JHNHA 71 LEU H 71 LEU HA 4.12 . . 0.32 41 3JHNHA 72 GLU H 72 GLU HA 4.83 . . 0.16 42 3JHNHA 73 ARG H 73 ARG HA 6.86 . . 0.17 43 3JHNHA 74 ILE H 74 ILE HA 5.41 . . 0.17 44 3JHNHA 75 LYS H 75 LYS HA 4.90 . . 0.15 45 3JHNHA 76 GLN H 76 GLN HA 8.49 . . 0.37 46 3JHNHA 80 ALA H 80 ALA HA 6.80 . . 0.18 47 3JHNHA 81 ALA H 81 ALA HA 7.81 . . 0.52 48 3JHNHA 83 VAL H 83 VAL HA 7.45 . . 0.19 49 3JHNHA 84 GLU H 84 GLU HA 4.78 . . 0.21 50 3JHNHA 91 SER H 91 SER HA 7.23 . . 0.08 51 3JHNHA 92 GLU H 92 GLU HA 4.87 . . 0.17 52 3JHNHA 93 TYR H 93 TYR HA 6.20 . . 0.53 53 3JHNHA 94 LYS H 94 LYS HA 11.23 . . 0.39 54 3JHNHA 96 GLU H 96 GLU HA 10.44 . . 0.33 55 3JHNHA 97 PHE H 97 PHE HA 9.15 . . 0.35 56 3JHNHA 99 ASP H 99 ASP HA 6.77 . . 0.16 57 3JHNHA 100 PHE H 100 PHE HA 12.24 . . 0.50 58 3JHNHA 101 GLU H 101 GLU HA 10.00 . . 0.50 59 3JHNHA 102 THR H 102 THR HA 10.94 . . 0.02 60 3JHNHA 103 TYR H 103 TYR HA 9.28 . . 0.50 stop_ save_