data_7116 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of PHS018 from pyrococcus horikoshii ; _BMRB_accession_number 7116 _BMRB_flat_file_name bmr7116.str _Entry_type original _Submission_date 2006-05-17 _Accession_date 2006-05-17 _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 Coles M. . . 2 Hulko M. . . 3 Truffault V. . . 4 Martin J. . . 5 Lupas A. N. . 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" 576 "13C chemical shifts" 420 "15N chemical shifts" 89 "coupling constants" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-11-13 original author . stop_ _Original_release_date 2006-11-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Common evolutionary origin of swapped-hairpin and double-psi beta barrels' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17027498 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Coles M. . . 2 Hulko M. . . 3 Djuranovic S. . . 4 Truffault V. . . 5 Koretke K. . . 6 Martin J. . . 7 Lupas A. N. . stop_ _Journal_abbreviation Structure _Journal_volume 14 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1489 _Page_last 1498 _Year 2006 _Details . loop_ _Keyword BIOINFORMATICS NMR 'RIFT BARREL' stop_ save_ ################################## # Molecular system description # ################################## save_system_PhS018 _Saveframe_category molecular_system _Mol_system_name '92aa long hypothetical protein' _Abbreviation_common PhS018 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label '92aa long hypothetical protein' $PHS018 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_PHS018 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PhS018 _Abbreviation_common PhS018 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MDVLAKFHTTVHRIGRIIIP AGTRKFYGIEQGDFVEIKIV KYEGEEPKEGTFTARVGEQG SVIIPKALRDVIGIKPGEVI EVLLLGHYKPRN ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 VAL 4 LEU 5 ALA 6 LYS 7 PHE 8 HIS 9 THR 10 THR 11 VAL 12 HIS 13 ARG 14 ILE 15 GLY 16 ARG 17 ILE 18 ILE 19 ILE 20 PRO 21 ALA 22 GLY 23 THR 24 ARG 25 LYS 26 PHE 27 TYR 28 GLY 29 ILE 30 GLU 31 GLN 32 GLY 33 ASP 34 PHE 35 VAL 36 GLU 37 ILE 38 LYS 39 ILE 40 VAL 41 LYS 42 TYR 43 GLU 44 GLY 45 GLU 46 GLU 47 PRO 48 LYS 49 GLU 50 GLY 51 THR 52 PHE 53 THR 54 ALA 55 ARG 56 VAL 57 GLY 58 GLU 59 GLN 60 GLY 61 SER 62 VAL 63 ILE 64 ILE 65 PRO 66 LYS 67 ALA 68 LEU 69 ARG 70 ASP 71 VAL 72 ILE 73 GLY 74 ILE 75 LYS 76 PRO 77 GLY 78 GLU 79 VAL 80 ILE 81 GLU 82 VAL 83 LEU 84 LEU 85 LEU 86 GLY 87 HIS 88 TYR 89 LYS 90 PRO 91 ARG 92 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 2GLW "The Solution Structure Of Phs018 From Pyrococcus Horikoshii" 100.00 92 100.00 100.00 6.17e-57 DBJ BAA29497 "92aa long hypothetical protein [Pyrococcus horikoshii OT3]" 100.00 92 100.00 100.00 6.17e-57 REF NP_142395 "hypothetical protein PHS018 [Pyrococcus horikoshii OT3]" 100.00 92 100.00 100.00 6.17e-57 REF WP_010884522 "AbrB family transcriptional regulator [Pyrococcus horikoshii]" 100.00 92 100.00 100.00 6.17e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PHS018 'Pyrococcus horikoshii' 53953 Archaea . Pyrococcus horikoshii 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 $PHS018 '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 $PHS018 0.5 mM . 'PHOSPHATE BUFFER' 50 mM . NaCL 50 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PHS018 0.5 mM [U-15N] 'PHOSPHATE BUFFER' 50 mM . NaCL 50 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PHS018 0.5 mM '[U-13C; U-15N]' 'PHOSPHATE BUFFER' 50 mM . NaCL 50 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version NIH-2.9.7 loop_ _Task refinement 'structure solution' stop_ _Details 'BRUNGER, A.T.' save_ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Task processing stop_ _Details Bruker save_ save_NMRVIEW _Saveframe_category software _Name NMRView _Version 5.0.15 loop_ _Task 'data analysis' stop_ _Details 'Johnson, B.A.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 900 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNHA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CCH-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name CCH-COSY _Sample_label . save_ save_HCCH_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH TOCSY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 80 . mM pH 3.0 0.1 pH pressure 1 . atm temperature 305 0.1 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 2.61 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 external 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name '92aa long hypothetical protein' _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 1 1 MET HA H 4.17 0.02 1 2 1 1 MET HB2 H 2.22 0.02 1 3 1 1 MET HB3 H 2.22 0.02 1 4 1 1 MET HG2 H 2.60 0.02 1 5 1 1 MET HG3 H 2.60 0.02 1 6 1 1 MET HE H 2.13 0.02 1 7 1 1 MET CA C 55.33 0.05 1 8 1 1 MET CB C 33.19 0.05 1 9 1 1 MET CG C 30.86 0.05 1 10 1 1 MET CE C 17.02 0.05 1 11 2 2 ASP H H 8.98 0.02 1 12 2 2 ASP HA H 4.78 0.02 1 13 2 2 ASP HB2 H 2.94 0.02 2 14 2 2 ASP HB3 H 2.86 0.02 2 15 2 2 ASP C C 173.53 0.05 1 16 2 2 ASP CA C 53.09 0.05 1 17 2 2 ASP CB C 38.84 0.05 1 18 2 2 ASP N N 123.56 0.05 1 19 3 3 VAL H H 8.27 0.02 1 20 3 3 VAL HA H 4.10 0.02 1 21 3 3 VAL HB H 2.08 0.02 1 22 3 3 VAL HG1 H 0.91 0.02 1 23 3 3 VAL HG2 H 0.87 0.02 1 24 3 3 VAL C C 175.51 0.05 1 25 3 3 VAL CA C 62.66 0.05 1 26 3 3 VAL CB C 32.87 0.05 1 27 3 3 VAL CG1 C 21.52 0.05 1 28 3 3 VAL CG2 C 22.50 0.05 1 29 3 3 VAL N N 120.85 0.05 1 30 4 4 LEU H H 8.69 0.02 1 31 4 4 LEU HA H 4.30 0.02 1 32 4 4 LEU HB2 H 1.26 0.02 1 33 4 4 LEU HB3 H 1.07 0.02 1 34 4 4 LEU HG H 1.50 0.02 1 35 4 4 LEU HD1 H 0.53 0.02 1 36 4 4 LEU HD2 H 0.66 0.02 1 37 4 4 LEU C C 177.55 0.05 1 38 4 4 LEU CA C 56.95 0.05 1 39 4 4 LEU CB C 41.23 0.05 1 40 4 4 LEU CG C 27.63 0.05 1 41 4 4 LEU CD1 C 24.31 0.05 1 42 4 4 LEU CD2 C 22.43 0.05 1 43 4 4 LEU N N 126.40 0.05 1 44 5 5 ALA H H 7.56 0.02 1 45 5 5 ALA HA H 4.70 0.02 1 46 5 5 ALA HB H 1.61 0.02 1 47 5 5 ALA C C 173.81 0.05 1 48 5 5 ALA CA C 52.11 0.05 1 49 5 5 ALA CB C 22.87 0.05 1 50 5 5 ALA N N 117.27 0.05 1 51 6 6 LYS H H 8.65 0.02 1 52 6 6 LYS HA H 5.49 0.02 1 53 6 6 LYS HB2 H 1.80 0.02 2 54 6 6 LYS HB3 H 1.67 0.02 2 55 6 6 LYS HG2 H 1.33 0.02 2 56 6 6 LYS HG3 H 1.29 0.02 2 57 6 6 LYS HD2 H 1.66 0.02 1 58 6 6 LYS HD3 H 1.66 0.02 1 59 6 6 LYS HE2 H 2.98 0.02 1 60 6 6 LYS HE3 H 2.98 0.02 1 61 6 6 LYS C C 174.48 0.05 1 62 6 6 LYS CA C 55.08 0.05 1 63 6 6 LYS CB C 35.57 0.05 1 64 6 6 LYS CG C 24.19 0.05 1 65 6 6 LYS CD C 29.70 0.05 1 66 6 6 LYS CE C 41.95 0.05 1 67 6 6 LYS N N 120.99 0.05 1 68 7 7 PHE H H 8.81 0.02 1 69 7 7 PHE HA H 5.16 0.02 1 70 7 7 PHE HB2 H 3.28 0.02 1 71 7 7 PHE HB3 H 3.51 0.02 1 72 7 7 PHE HD1 H 6.97 0.02 1 73 7 7 PHE HD2 H 6.97 0.02 1 74 7 7 PHE HE1 H 7.04 0.02 1 75 7 7 PHE HE2 H 7.04 0.02 1 76 7 7 PHE HZ H 6.84 0.02 1 77 7 7 PHE C C 172.78 0.05 1 78 7 7 PHE CA C 56.05 0.05 1 79 7 7 PHE CB C 39.66 0.05 1 80 7 7 PHE N N 120.12 0.05 1 81 8 8 HIS H H 9.05 0.02 1 82 8 8 HIS HA H 5.80 0.02 1 83 8 8 HIS HB2 H 3.22 0.02 2 84 8 8 HIS HB3 H 3.19 0.02 2 85 8 8 HIS HD1 H 9.19 0.02 1 86 8 8 HIS HD2 H 7.25 0.02 1 87 8 8 HIS HE1 H 8.71 0.02 1 88 8 8 HIS C C 174.22 0.05 1 89 8 8 HIS CA C 54.61 0.05 1 90 8 8 HIS CB C 30.52 0.05 1 91 8 8 HIS CD2 C 119.70 0.05 1 92 8 8 HIS CE1 C 136.85 0.05 1 93 8 8 HIS N N 117.17 0.05 1 94 9 9 THR H H 8.97 0.02 1 95 9 9 THR HA H 5.05 0.02 1 96 9 9 THR HB H 4.45 0.02 1 97 9 9 THR HG2 H 1.23 0.02 1 98 9 9 THR C C 170.89 0.05 1 99 9 9 THR CA C 61.15 0.05 1 100 9 9 THR CB C 70.05 0.05 1 101 9 9 THR CG2 C 19.46 0.05 1 102 9 9 THR N N 115.80 0.05 1 103 10 10 THR H H 8.05 0.02 1 104 10 10 THR HA H 4.97 0.02 1 105 10 10 THR HB H 3.87 0.02 1 106 10 10 THR HG2 H 0.98 0.02 1 107 10 10 THR C C 173.65 0.05 1 108 10 10 THR CA C 61.80 0.05 1 109 10 10 THR CB C 70.32 0.05 1 110 10 10 THR CG2 C 21.64 0.05 1 111 10 10 THR N N 119.00 0.05 1 112 11 11 VAL H H 8.69 0.02 1 113 11 11 VAL HA H 3.97 0.02 1 114 11 11 VAL HB H 2.05 0.02 1 115 11 11 VAL HG1 H 0.92 0.02 1 116 11 11 VAL HG2 H 0.90 0.02 1 117 11 11 VAL C C 175.71 0.05 1 118 11 11 VAL CA C 63.23 0.05 1 119 11 11 VAL CB C 31.92 0.05 1 120 11 11 VAL CG1 C 22.39 0.05 1 121 11 11 VAL CG2 C 21.31 0.05 1 122 11 11 VAL N N 125.84 0.05 1 123 12 12 HIS H H 9.12 0.02 1 124 12 12 HIS HA H 5.09 0.02 1 125 12 12 HIS HB2 H 3.33 0.02 1 126 12 12 HIS HB3 H 3.78 0.02 1 127 12 12 HIS HD1 H 9.17 0.02 1 128 12 12 HIS HD2 H 7.34 0.02 1 129 12 12 HIS HE1 H 8.74 0.02 1 130 12 12 HIS C C 173.43 0.05 1 131 12 12 HIS CA C 54.62 0.05 1 132 12 12 HIS CB C 29.91 0.05 1 133 12 12 HIS CD2 C 120.43 0.05 1 134 12 12 HIS CE1 C 136.58 0.05 1 135 12 12 HIS N N 127.03 0.05 1 136 13 13 ARG H H 8.60 0.02 1 137 13 13 ARG HA H 4.14 0.02 1 138 13 13 ARG HB2 H 2.02 0.02 1 139 13 13 ARG HB3 H 2.02 0.02 1 140 13 13 ARG HG2 H 1.91 0.02 1 141 13 13 ARG HG3 H 1.91 0.02 1 142 13 13 ARG HD2 H 3.35 0.02 1 143 13 13 ARG HD3 H 3.35 0.02 1 144 13 13 ARG C C 176.20 0.05 1 145 13 13 ARG CA C 59.00 0.05 1 146 13 13 ARG CB C 30.56 0.05 1 147 13 13 ARG CG C 27.84 0.05 1 148 13 13 ARG CD C 43.50 0.05 1 149 13 13 ARG N N 119.12 0.05 1 150 14 14 ILE H H 8.72 0.02 1 151 14 14 ILE HA H 3.92 0.02 1 152 14 14 ILE HB H 2.27 0.02 1 153 14 14 ILE HG12 H 1.58 0.02 2 154 14 14 ILE HG13 H 1.16 0.02 2 155 14 14 ILE HG2 H 1.05 0.02 1 156 14 14 ILE HD1 H 0.92 0.02 1 157 14 14 ILE C C 174.62 0.05 1 158 14 14 ILE CA C 62.37 0.05 1 159 14 14 ILE CB C 38.49 0.05 1 160 14 14 ILE CG1 C 28.63 0.05 1 161 14 14 ILE CG2 C 19.07 0.05 1 162 14 14 ILE CD1 C 14.05 0.05 1 163 14 14 ILE N N 116.93 0.05 1 164 15 15 GLY H H 8.18 0.02 1 165 15 15 GLY HA2 H 4.03 0.02 2 166 15 15 GLY HA3 H 3.32 0.02 2 167 15 15 GLY C C 172.69 0.05 1 168 15 15 GLY CA C 46.28 0.05 1 169 15 15 GLY N N 104.58 0.05 1 170 16 16 ARG H H 7.22 0.02 1 171 16 16 ARG HA H 4.96 0.02 1 172 16 16 ARG HB2 H 1.78 0.02 1 173 16 16 ARG HB3 H 1.69 0.02 1 174 16 16 ARG HG2 H 1.59 0.02 2 175 16 16 ARG HG3 H 1.39 0.02 2 176 16 16 ARG HD2 H 3.20 0.02 1 177 16 16 ARG HD3 H 3.20 0.02 1 178 16 16 ARG C C 175.64 0.05 1 179 16 16 ARG CA C 56.58 0.05 1 180 16 16 ARG CB C 32.84 0.05 1 181 16 16 ARG CG C 28.39 0.05 1 182 16 16 ARG CD C 43.99 0.05 1 183 16 16 ARG N N 119.88 0.05 1 184 17 17 ILE H H 9.32 0.02 1 185 17 17 ILE HA H 4.96 0.02 1 186 17 17 ILE HB H 1.92 0.02 1 187 17 17 ILE HG12 H 1.67 0.02 2 188 17 17 ILE HG13 H 1.17 0.02 2 189 17 17 ILE HG2 H 1.01 0.02 1 190 17 17 ILE HD1 H 0.86 0.02 1 191 17 17 ILE C C 173.54 0.05 1 192 17 17 ILE CA C 59.40 0.05 1 193 17 17 ILE CB C 42.60 0.05 1 194 17 17 ILE CG1 C 26.36 0.05 1 195 17 17 ILE CG2 C 19.89 0.05 1 196 17 17 ILE CD1 C 14.80 0.05 1 197 17 17 ILE N N 119.67 0.05 1 198 18 18 ILE H H 8.52 0.02 1 199 18 18 ILE HA H 4.45 0.02 1 200 18 18 ILE HB H 1.84 0.02 1 201 18 18 ILE HG12 H 1.40 0.02 2 202 18 18 ILE HG13 H 1.16 0.02 2 203 18 18 ILE HG2 H 0.83 0.02 1 204 18 18 ILE HD1 H 0.75 0.02 1 205 18 18 ILE C C 176.49 0.05 1 206 18 18 ILE CA C 59.37 0.05 1 207 18 18 ILE CB C 39.67 0.05 1 208 18 18 ILE CG1 C 27.78 0.05 1 209 18 18 ILE CG2 C 17.47 0.05 1 210 18 18 ILE CD1 C 12.13 0.05 1 211 18 18 ILE N N 121.83 0.05 1 212 19 19 ILE H H 8.52 0.02 1 213 19 19 ILE HA H 4.08 0.02 1 214 19 19 ILE HB H 1.67 0.02 1 215 19 19 ILE HG12 H 1.95 0.02 2 216 19 19 ILE HG13 H 1.08 0.02 2 217 19 19 ILE HG2 H 0.84 0.02 1 218 19 19 ILE HD1 H 0.86 0.02 1 219 19 19 ILE CA C 59.05 0.05 1 220 19 19 ILE CB C 38.84 0.05 1 221 19 19 ILE CG1 C 27.94 0.05 1 222 19 19 ILE CG2 C 17.28 0.05 1 223 19 19 ILE CD1 C 13.72 0.05 1 224 19 19 ILE N N 127.99 0.05 1 225 20 20 PRO HA H 4.28 0.02 1 226 20 20 PRO HB2 H 1.86 0.02 1 227 20 20 PRO HB3 H 2.41 0.02 1 228 20 20 PRO HG2 H 1.69 0.02 2 229 20 20 PRO HG3 H 1.52 0.02 2 230 20 20 PRO HD2 H 3.16 0.02 1 231 20 20 PRO HD3 H 2.28 0.02 1 232 20 20 PRO C C 177.119 0.05 1 233 20 20 PRO CA C 63.55 0.05 1 234 20 20 PRO CB C 32.81 0.05 1 235 20 20 PRO CG C 27.65 0.05 1 236 20 20 PRO CD C 50.66 0.05 1 237 21 21 ALA H H 8.89 0.02 1 238 21 21 ALA HA H 3.86 0.02 1 239 21 21 ALA HB H 1.51 0.02 1 240 21 21 ALA C C 179.93 0.05 1 241 21 21 ALA CA C 56.24 0.05 1 242 21 21 ALA CB C 18.62 0.05 1 243 21 21 ALA N N 126.71 0.05 1 244 22 22 GLY H H 9.22 0.02 1 245 22 22 GLY HA2 H 4.02 0.02 2 246 22 22 GLY HA3 H 3.88 0.02 2 247 22 22 GLY C C 176.43 0.05 1 248 22 22 GLY CA C 47.40 0.05 1 249 22 22 GLY N N 106.19 0.05 1 250 23 23 THR H H 7.08 0.02 1 251 23 23 THR HA H 4.16 0.02 1 252 23 23 THR HB H 3.94 0.02 1 253 23 23 THR HG2 H 1.16 0.02 1 254 23 23 THR C C 175.68 0.05 1 255 23 23 THR CA C 66.56 0.05 1 256 23 23 THR CB C 68.86 0.05 1 257 23 23 THR CG2 C 22.73 0.05 1 258 23 23 THR N N 120.42 0.05 1 259 24 24 ARG H H 8.02 0.02 1 260 24 24 ARG HA H 3.82 0.02 1 261 24 24 ARG HB2 H 2.03 0.02 1 262 24 24 ARG HB3 H 2.03 0.02 1 263 24 24 ARG HG2 H 1.53 0.02 2 264 24 24 ARG HG3 H 1.20 0.02 2 265 24 24 ARG HD2 H 3.21 0.02 1 266 24 24 ARG HD3 H 3.21 0.02 1 267 24 24 ARG HE H 7.35 0.02 1 268 24 24 ARG C C 178.07 0.05 1 269 24 24 ARG CA C 60.77 0.05 1 270 24 24 ARG CB C 29.64 0.05 1 271 24 24 ARG CG C 28.57 0.05 1 272 24 24 ARG CD C 43.88 0.05 1 273 24 24 ARG N N 118.81 0.05 1 274 24 24 ARG NE N 87.16 0.05 1 275 25 25 LYS H H 8.33 0.02 1 276 25 25 LYS HA H 4.13 0.02 1 277 25 25 LYS HB2 H 1.97 0.02 1 278 25 25 LYS HB3 H 1.97 0.02 1 279 25 25 LYS HG2 H 1.54 0.02 2 280 25 25 LYS HG3 H 1.48 0.02 2 281 25 25 LYS HD2 H 1.78 0.02 1 282 25 25 LYS HD3 H 1.78 0.02 1 283 25 25 LYS HE2 H 3.02 0.02 1 284 25 25 LYS HE3 H 3.02 0.02 1 285 25 25 LYS C C 179.06 0.05 1 286 25 25 LYS CA C 59.10 0.05 1 287 25 25 LYS CB C 32.55 0.05 1 288 25 25 LYS CG C 25.02 0.05 1 289 25 25 LYS CD C 29.35 0.05 1 290 25 25 LYS CE C 42.38 0.05 1 291 25 25 LYS N N 117.91 0.05 1 292 26 26 PHE H H 8.07 0.02 1 293 26 26 PHE HA H 4.02 0.02 1 294 26 26 PHE HB2 H 3.23 0.02 1 295 26 26 PHE HB3 H 2.71 0.02 1 296 26 26 PHE HD1 H 6.27 0.02 1 297 26 26 PHE HD2 H 6.27 0.02 1 298 26 26 PHE HE1 H 7.19 0.02 1 299 26 26 PHE HE2 H 7.19 0.02 1 300 26 26 PHE HZ H 7.28 0.02 1 301 26 26 PHE C C 176.96 0.05 1 302 26 26 PHE CA C 61.85 0.05 1 303 26 26 PHE CB C 39.63 0.05 1 304 26 26 PHE CD1 C 131.68 0.05 1 305 26 26 PHE CD2 C 131.68 0.05 1 306 26 26 PHE CE1 C 131.40 0.05 1 307 26 26 PHE CE2 C 131.40 0.05 1 308 26 26 PHE CZ C 130.10 0.05 1 309 26 26 PHE N N 119.99 0.05 1 310 27 27 TYR H H 7.45 0.02 1 311 27 27 TYR HA H 4.56 0.02 1 312 27 27 TYR HB2 H 2.38 0.02 1 313 27 27 TYR HB3 H 3.25 0.02 1 314 27 27 TYR HD1 H 6.98 0.02 1 315 27 27 TYR HD2 H 6.98 0.02 1 316 27 27 TYR HE1 H 6.98 0.02 1 317 27 27 TYR HE2 H 6.98 0.02 1 318 27 27 TYR C C 174.46 0.05 1 319 27 27 TYR CA C 59.31 0.05 1 320 27 27 TYR CB C 39.00 0.05 1 321 27 27 TYR CD1 C 133.60 0.05 1 322 27 27 TYR CD2 C 133.60 0.05 1 323 27 27 TYR CE1 C 119.44 0.05 1 324 27 27 TYR CE2 C 119.44 0.05 1 325 27 27 TYR N N 111.13 0.05 1 326 28 28 GLY H H 7.60 0.02 1 327 28 28 GLY HA2 H 3.91 0.02 1 328 28 28 GLY HA3 H 3.91 0.02 1 329 28 28 GLY C C 174.78 0.05 1 330 28 28 GLY CA C 47.84 0.05 1 331 28 28 GLY N N 111.02 0.05 1 332 29 29 ILE H H 8.60 0.02 1 333 29 29 ILE HA H 3.73 0.02 1 334 29 29 ILE HB H 1.55 0.02 1 335 29 29 ILE HG12 H 1.34 0.02 2 336 29 29 ILE HG13 H -0.24 0.02 2 337 29 29 ILE HG2 H 0.70 0.02 1 338 29 29 ILE HD1 H 0.62 0.02 1 339 29 29 ILE C C 174.31 0.05 1 340 29 29 ILE CA C 61.90 0.05 1 341 29 29 ILE CB C 37.77 0.05 1 342 29 29 ILE CG1 C 26.81 0.05 1 343 29 29 ILE CG2 C 18.55 0.05 1 344 29 29 ILE CD1 C 13.66 0.05 1 345 29 29 ILE N N 118.07 0.05 1 346 30 30 GLU H H 8.36 0.02 1 347 30 30 GLU HA H 4.59 0.02 1 348 30 30 GLU HB2 H 1.83 0.02 1 349 30 30 GLU HB3 H 1.83 0.02 1 350 30 30 GLU HG2 H 2.51 0.02 1 351 30 30 GLU HG3 H 2.51 0.02 1 352 30 30 GLU C C 174.66 0.05 1 353 30 30 GLU CA C 53.36 0.05 1 354 30 30 GLU CB C 31.18 0.05 1 355 30 30 GLU CG C 32.46 0.05 1 356 30 30 GLU N N 128.73 0.05 1 357 31 31 GLN H H 8.60 0.02 1 358 31 31 GLN HA H 3.75 0.02 1 359 31 31 GLN HB2 H 2.04 0.02 2 360 31 31 GLN HB3 H 1.96 0.02 2 361 31 31 GLN HG2 H 2.37 0.02 2 362 31 31 GLN HG3 H 2.32 0.02 2 363 31 31 GLN HE21 H 7.49 0.02 1 364 31 31 GLN HE22 H 6.93 0.02 1 365 31 31 GLN C C 173.54 0.05 1 366 31 31 GLN CA C 58.03 0.05 1 367 31 31 GLN CB C 27.94 0.05 1 368 31 31 GLN CG C 33.33 0.05 1 369 31 31 GLN CD C 181.37 0.05 . 370 31 31 GLN N N 121.07 0.05 1 371 31 31 GLN NE2 N 110.19 0.05 1 372 32 32 GLY H H 9.39 0.02 1 373 32 32 GLY HA2 H 4.56 0.02 2 374 32 32 GLY HA3 H 3.50 0.02 2 375 32 32 GLY C C 173.72 0.05 1 376 32 32 GLY CA C 44.88 0.05 1 377 32 32 GLY N N 116.22 0.05 1 378 33 33 ASP H H 8.03 0.02 1 379 33 33 ASP HA H 4.73 0.02 1 380 33 33 ASP HB2 H 3.07 0.02 2 381 33 33 ASP HB3 H 3.01 0.02 2 382 33 33 ASP C C 173.70 0.05 1 383 33 33 ASP CA C 54.33 0.05 1 384 33 33 ASP CB C 40.98 0.05 1 385 33 33 ASP N N 118.49 0.05 1 386 34 34 PHE H H 8.69 0.02 1 387 34 34 PHE HA H 5.31 0.02 1 388 34 34 PHE HB2 H 2.19 0.02 1 389 34 34 PHE HB3 H 2.45 0.02 1 390 34 34 PHE HD1 H 6.97 0.02 1 391 34 34 PHE HD2 H 6.97 0.02 1 392 34 34 PHE HE1 H 7.41 0.02 1 393 34 34 PHE HE2 H 7.41 0.02 1 394 34 34 PHE HZ H 7.07 0.02 1 395 34 34 PHE C C 176.65 0.05 1 396 34 34 PHE CA C 57.60 0.05 1 397 34 34 PHE CB C 41.55 0.05 1 398 34 34 PHE CD1 C 131.65 0.05 1 399 34 34 PHE CD2 C 131.65 0.05 1 400 34 34 PHE CE1 C 130.10 0.05 1 401 34 34 PHE CE2 C 130.10 0.05 1 402 34 34 PHE N N 116.25 0.05 1 403 35 35 VAL H H 9.14 0.02 1 404 35 35 VAL HA H 5.10 0.02 1 405 35 35 VAL HB H 2.05 0.02 1 406 35 35 VAL HG1 H 0.89 0.02 1 407 35 35 VAL HG2 H 0.83 0.02 1 408 35 35 VAL C C 172.78 0.05 1 409 35 35 VAL CA C 58.53 0.05 1 410 35 35 VAL CB C 35.47 0.05 1 411 35 35 VAL CG1 C 23.17 0.05 1 412 35 35 VAL CG2 C 18.76 0.05 1 413 35 35 VAL N N 112.06 0.05 1 414 36 36 GLU H H 7.98 0.02 1 415 36 36 GLU HA H 5.09 0.02 1 416 36 36 GLU HB2 H 1.90 0.02 1 417 36 36 GLU HB3 H 1.90 0.02 1 418 36 36 GLU HG2 H 2.31 0.02 2 419 36 36 GLU HG3 H 2.09 0.02 2 420 36 36 GLU C C 174.15 0.05 1 421 36 36 GLU CA C 54.37 0.05 1 422 36 36 GLU CB C 30.14 0.05 1 423 36 36 GLU CG C 33.04 0.05 1 424 36 36 GLU N N 122.04 0.05 1 425 37 37 ILE H H 8.96 0.02 1 426 37 37 ILE HA H 4.89 0.02 1 427 37 37 ILE HB H 0.65 0.02 1 428 37 37 ILE HG12 H 1.08 0.02 2 429 37 37 ILE HG13 H 0.86 0.02 2 430 37 37 ILE HG2 H 0.63 0.02 1 431 37 37 ILE HD1 H 0.66 0.02 1 432 37 37 ILE C C 172.59 0.05 1 433 37 37 ILE CA C 58.19 0.05 1 434 37 37 ILE CB C 41.46 0.05 1 435 37 37 ILE CG1 C 27.21 0.05 1 436 37 37 ILE CG2 C 19.82 0.05 1 437 37 37 ILE CD1 C 12.76 0.05 1 438 37 37 ILE N N 127.88 0.05 1 439 38 38 LYS H H 8.99 0.02 1 440 38 38 LYS HA H 5.43 0.02 1 441 38 38 LYS HB2 H 1.77 0.02 1 442 38 38 LYS HB3 H 1.77 0.02 1 443 38 38 LYS HG2 H 1.44 0.02 2 444 38 38 LYS HG3 H 1.06 0.02 2 445 38 38 LYS HD2 H 1.55 0.02 1 446 38 38 LYS HD3 H 1.55 0.02 1 447 38 38 LYS HE2 H 2.78 0.02 2 448 38 38 LYS HE3 H 2.69 0.02 2 449 38 38 LYS C C 174.63 0.05 1 450 38 38 LYS CA C 54.18 0.05 1 451 38 38 LYS CB C 36.59 0.05 1 452 38 38 LYS CG C 25.07 0.05 1 453 38 38 LYS CD C 29.98 0.05 1 454 38 38 LYS CE C 42.29 0.05 1 455 38 38 LYS N N 125.88 0.05 1 456 39 39 ILE H H 9.02 0.02 1 457 39 39 ILE HA H 5.25 0.02 1 458 39 39 ILE HB H 1.79 0.02 1 459 39 39 ILE HG12 H 1.66 0.02 2 460 39 39 ILE HG13 H 1.31 0.02 2 461 39 39 ILE HG2 H 0.97 0.02 1 462 39 39 ILE HD1 H 0.85 0.02 1 463 39 39 ILE C C 174.47 0.05 1 464 39 39 ILE CA C 58.44 0.05 1 465 39 39 ILE CB C 40.77 0.05 1 466 39 39 ILE CG1 C 26.26 0.05 1 467 39 39 ILE CG2 C 18.98 0.05 1 468 39 39 ILE CD1 C 14.64 0.05 1 469 39 39 ILE N N 121.61 0.05 1 470 40 40 VAL H H 8.65 0.02 1 471 40 40 VAL HA H 4.67 0.02 1 472 40 40 VAL HB H 1.90 0.02 1 473 40 40 VAL HG1 H 0.66 0.02 1 474 40 40 VAL HG2 H 0.77 0.02 1 475 40 40 VAL CA C 61.40 0.05 1 476 40 40 VAL CB C 35.50 0.05 1 477 40 40 VAL CG1 C 21.26 0.05 1 478 40 40 VAL CG2 C 20.56 0.05 1 479 40 40 VAL N N 121.24 0.05 1 480 41 41 LYS H H 8.92 0.02 1 481 41 41 LYS HA H 4.77 0.02 1 482 41 41 LYS HB2 H 1.82 0.02 2 483 41 41 LYS HB3 H 1.55 0.02 2 484 41 41 LYS HG2 H 1.34 0.02 1 485 41 41 LYS HG3 H 1.34 0.02 1 486 41 41 LYS HD2 H 1.65 0.02 1 487 41 41 LYS HD3 H 1.65 0.02 1 488 41 41 LYS HE2 H 3.04 0.02 1 489 41 41 LYS HE3 H 3.04 0.02 1 490 41 41 LYS C C 174.31 0.05 1 491 41 41 LYS CA C 54.90 0.05 1 492 41 41 LYS CB C 35.87 0.05 1 493 41 41 LYS CG C 25.11 0.05 1 494 41 41 LYS CD C 29.56 0.05 1 495 41 41 LYS CE C 42.30 0.05 1 496 42 42 TYR H H 8.82 0.02 1 497 42 42 TYR HA H 4.71 0.02 1 498 42 42 TYR HB2 H 2.97 0.02 1 499 42 42 TYR HB3 H 2.97 0.02 1 500 42 42 TYR HD1 H 7.03 0.02 1 501 42 42 TYR HD2 H 7.03 0.02 1 502 42 42 TYR HE1 H 6.76 0.02 1 503 42 42 TYR HE2 H 6.76 0.02 1 504 42 42 TYR C C 175.54 0.05 1 505 42 42 TYR CA C 58.93 0.05 1 506 42 42 TYR CB C 39.29 0.05 1 507 42 42 TYR CD1 C 133.12 0.05 1 508 42 42 TYR CD2 C 133.12 0.05 1 509 42 42 TYR CE1 C 118.33 0.05 1 510 42 42 TYR CE2 C 118.33 0.05 1 511 42 42 TYR N N 125.02 0.05 1 512 43 43 GLU H H 8.54 0.02 1 513 43 43 GLU HA H 4.59 0.02 1 514 43 43 GLU HB2 H 2.17 0.02 2 515 43 43 GLU HB3 H 1.98 0.02 2 516 43 43 GLU HG2 H 2.41 0.02 1 517 43 43 GLU HG3 H 2.41 0.02 1 518 43 43 GLU C C 175.71 0.05 1 519 43 43 GLU CA C 55.13 0.05 1 520 43 43 GLU CB C 28.76 0.05 1 521 43 43 GLU CG C 32.78 0.05 1 522 43 43 GLU N N 124.02 0.05 1 523 44 44 GLY H H 8.75 0.02 1 524 44 44 GLY HA2 H 4.15 0.02 2 525 44 44 GLY HA3 H 3.81 0.02 2 526 44 44 GLY C C 174.29 0.05 1 527 44 44 GLY CA C 46.51 0.05 1 528 44 44 GLY N N 114.50 0.05 1 529 45 45 GLU H H 8.82 0.02 1 530 45 45 GLU HA H 4.42 0.02 1 531 45 45 GLU HB2 H 2.38 0.02 1 532 45 45 GLU HB3 H 2.11 0.02 1 533 45 45 GLU HG2 H 2.58 0.02 1 534 45 45 GLU HG3 H 2.58 0.02 1 535 45 45 GLU C C 175.61 0.05 1 536 45 45 GLU CA C 56.49 0.05 1 537 45 45 GLU CB C 28.78 0.05 1 538 45 45 GLU CG C 33.32 0.05 1 539 45 45 GLU N N 121.80 0.05 1 540 46 46 GLU H H 8.01 0.02 1 541 46 46 GLU HA H 4.99 0.02 1 542 46 46 GLU HB2 H 2.26 0.02 1 543 46 46 GLU HB3 H 2.15 0.02 1 544 46 46 GLU HG2 H 2.49 0.02 1 545 46 46 GLU HG3 H 2.49 0.02 1 546 46 46 GLU CA C 52.89 0.05 1 547 46 46 GLU CB C 29.66 0.05 1 548 46 46 GLU CG C 32.40 0.05 1 549 46 46 GLU N N 119.02 0.05 1 550 47 47 PRO HA H 4.32 0.02 1 551 47 47 PRO HB2 H 1.66 0.02 1 552 47 47 PRO HB3 H 1.66 0.02 1 553 47 47 PRO HG2 H 2.13 0.02 2 554 47 47 PRO HG3 H 2.04 0.02 2 555 47 47 PRO HD2 H 3.85 0.02 1 556 47 47 PRO HD3 H 3.98 0.02 1 557 47 47 PRO C C 176.35 0.05 1 558 47 47 PRO CA C 62.64 0.05 1 559 47 47 PRO CB C 31.96 0.05 1 560 47 47 PRO CG C 26.96 0.05 1 561 47 47 PRO CD C 50.75 0.05 1 562 48 48 LYS H H 8.56 0.02 1 563 48 48 LYS HA H 4.68 0.02 1 564 48 48 LYS HB2 H 1.91 0.02 1 565 48 48 LYS HB3 H 1.82 0.02 1 566 48 48 LYS HG2 H 1.60 0.02 1 567 48 48 LYS HG3 H 1.60 0.02 1 568 48 48 LYS HD2 H 1.83 0.02 1 569 48 48 LYS HD3 H 1.83 0.02 1 570 48 48 LYS HE2 H 3.08 0.02 1 571 48 48 LYS HE3 H 3.08 0.02 1 572 48 48 LYS C C 174.59 0.05 1 573 48 48 LYS CA C 55.16 0.05 1 574 48 48 LYS CB C 34.82 0.05 1 575 48 48 LYS CG C 24.80 0.05 1 576 48 48 LYS CD C 28.98 0.05 1 577 48 48 LYS CE C 42.31 0.05 1 578 48 48 LYS N N 122.80 0.05 1 579 49 49 GLU H H 8.51 0.02 1 580 49 49 GLU HA H 5.78 0.02 1 581 49 49 GLU HB2 H 2.08 0.02 1 582 49 49 GLU HB3 H 2.08 0.02 1 583 49 49 GLU HG2 H 2.43 0.02 2 584 49 49 GLU HG3 H 2.34 0.02 2 585 49 49 GLU C C 174.93 0.05 1 586 49 49 GLU CA C 53.51 0.05 1 587 49 49 GLU CB C 32.92 0.05 1 588 49 49 GLU CG C 31.91 0.05 1 589 49 49 GLU N N 117.89 0.05 1 590 50 50 GLY H H 8.23 0.02 1 591 50 50 GLY HA2 H 4.51 0.02 2 592 50 50 GLY HA3 H 3.87 0.02 2 593 50 50 GLY C C 170.77 0.05 1 594 50 50 GLY CA C 46.08 0.05 1 595 50 50 GLY N N 105.62 0.05 1 596 51 51 THR H H 8.58 0.02 1 597 51 51 THR HA H 5.79 0.02 1 598 51 51 THR HB H 4.00 0.02 1 599 51 51 THR HG1 H 4.82 0.02 1 600 51 51 THR HG2 H 1.14 0.02 1 601 51 51 THR C C 173.16 0.05 1 602 51 51 THR CA C 61.19 0.05 1 603 51 51 THR CB C 71.48 0.05 1 604 51 51 THR CG2 C 21.57 0.05 1 605 51 51 THR N N 116.46 0.05 1 606 52 52 PHE H H 9.27 0.02 1 607 52 52 PHE HA H 5.14 0.02 1 608 52 52 PHE HB2 H 3.24 0.02 1 609 52 52 PHE HB3 H 3.24 0.02 1 610 52 52 PHE HD1 H 6.98 0.02 1 611 52 52 PHE HD2 H 6.98 0.02 1 612 52 52 PHE HE1 H 7.47 0.02 1 613 52 52 PHE HE2 H 7.47 0.02 1 614 52 52 PHE HZ H 6.98 0.02 1 615 52 52 PHE C C 171.68 0.05 1 616 52 52 PHE CA C 56.50 0.05 1 617 52 52 PHE CB C 41.11 0.05 1 618 52 52 PHE N N 121.11 0.05 1 619 53 53 THR H H 8.74 0.02 1 620 53 53 THR HA H 5.52 0.02 1 621 53 53 THR HB H 4.09 0.02 1 622 53 53 THR HG1 H 4.80 0.02 1 623 53 53 THR HG2 H 1.29 0.02 1 624 53 53 THR C C 173.99 0.05 1 625 53 53 THR CA C 61.22 0.05 1 626 53 53 THR CB C 70.68 0.05 1 627 53 53 THR CG2 C 21.71 0.05 1 628 53 53 THR N N 116.29 0.05 1 629 54 54 ALA H H 9.17 0.02 1 630 54 54 ALA HA H 5.06 0.02 1 631 54 54 ALA HB H 1.71 0.02 1 632 54 54 ALA C C 174.31 0.05 1 633 54 54 ALA CA C 51.07 0.05 1 634 54 54 ALA CB C 24.66 0.05 1 635 54 54 ALA N N 127.96 0.05 1 636 55 55 ARG H H 8.57 0.02 1 637 55 55 ARG HA H 4.58 0.02 1 638 55 55 ARG HB2 H 1.51 0.02 1 639 55 55 ARG HB3 H 1.45 0.02 1 640 55 55 ARG HG2 H 1.05 0.02 2 641 55 55 ARG HG3 H 0.97 0.02 2 642 55 55 ARG HD2 H 3.00 0.02 1 643 55 55 ARG HD3 H 3.00 0.02 1 644 55 55 ARG HE H 7.18 0.02 1 645 55 55 ARG C C 175.90 0.05 1 646 55 55 ARG CA C 54.94 0.05 1 647 55 55 ARG CB C 31.89 0.05 1 648 55 55 ARG CG C 27.49 0.05 1 649 55 55 ARG CD C 43.74 0.05 1 650 55 55 ARG N N 120.15 0.05 1 651 56 56 VAL H H 8.89 0.02 1 652 56 56 VAL HA H 4.04 0.02 1 653 56 56 VAL HB H 2.04 0.02 1 654 56 56 VAL HG1 H 0.76 0.02 1 655 56 56 VAL HG2 H 0.90 0.02 1 656 56 56 VAL C C 176.96 0.05 1 657 56 56 VAL CA C 63.19 0.05 1 658 56 56 VAL CB C 31.78 0.05 1 659 56 56 VAL CG1 C 23.56 0.05 1 660 56 56 VAL CG2 C 21.14 0.05 1 661 56 56 VAL N N 125.89 0.05 1 662 57 57 GLY H H 9.61 0.02 1 663 57 57 GLY HA2 H 4.61 0.02 2 664 57 57 GLY HA3 H 3.79 0.02 2 665 57 57 GLY C C 173.44 0.05 1 666 57 57 GLY CA C 44.00 0.05 1 667 57 57 GLY N N 119.20 0.05 1 668 58 58 GLU H H 8.61 0.02 1 669 58 58 GLU HA H 4.10 0.02 1 670 58 58 GLU HB2 H 2.11 0.02 1 671 58 58 GLU HB3 H 2.11 0.02 1 672 58 58 GLU HG2 H 2.47 0.02 1 673 58 58 GLU HG3 H 2.47 0.02 1 674 58 58 GLU C C 177.23 0.05 1 675 58 58 GLU CA C 56.99 0.05 1 676 58 58 GLU CB C 28.54 0.05 1 677 58 58 GLU CG C 32.88 0.05 1 678 58 58 GLU N N 119.99 0.05 1 679 59 59 GLN H H 9.26 0.02 1 680 59 59 GLN HA H 3.92 0.02 1 681 59 59 GLN HB2 H 2.10 0.02 1 682 59 59 GLN HB3 H 2.34 0.02 1 683 59 59 GLN HG2 H 2.40 0.02 1 684 59 59 GLN HG3 H 2.40 0.02 1 685 59 59 GLN HE21 H 7.55 0.02 1 686 59 59 GLN HE22 H 6.86 0.02 1 687 59 59 GLN C C 174.93 0.05 1 688 59 59 GLN CA C 56.50 0.05 1 689 59 59 GLN CB C 27.19 0.05 1 690 59 59 GLN CG C 34.42 0.05 1 691 59 59 GLN CD C 183.00 0.05 . 692 59 59 GLN N N 119.35 0.05 1 693 59 59 GLN NE2 N 112.24 0.05 1 694 60 60 GLY H H 8.48 0.02 1 695 60 60 GLY HA2 H 3.97 0.02 2 696 60 60 GLY HA3 H 3.26 0.02 2 697 60 60 GLY C C 173.06 0.05 1 698 60 60 GLY CA C 46.57 0.05 1 699 60 60 GLY N N 103.61 0.05 1 700 61 61 SER H H 7.11 0.02 1 701 61 61 SER HA H 5.10 0.02 1 702 61 61 SER HB2 H 3.80 0.02 1 703 61 61 SER HB3 H 3.80 0.02 1 704 61 61 SER C C 173.70 0.05 1 705 61 61 SER CA C 58.08 0.05 1 706 61 61 SER CB C 65.88 0.05 1 707 61 61 SER N N 112.68 0.05 1 708 62 62 VAL H H 9.19 0.02 1 709 62 62 VAL HA H 4.59 0.02 1 710 62 62 VAL HB H 1.95 0.02 1 711 62 62 VAL HG1 H 0.91 0.02 1 712 62 62 VAL HG2 H 0.95 0.02 1 713 62 62 VAL C C 173.42 0.05 1 714 62 62 VAL CA C 60.64 0.05 1 715 62 62 VAL CB C 36.29 0.05 1 716 62 62 VAL CG1 C 21.40 0.05 1 717 62 62 VAL CG2 C 22.70 0.05 1 718 62 62 VAL N N 119.94 0.05 1 719 63 63 ILE H H 8.31 0.02 1 720 63 63 ILE HA H 4.38 0.02 1 721 63 63 ILE HB H 1.80 0.02 1 722 63 63 ILE HG12 H 1.58 0.02 2 723 63 63 ILE HG13 H 1.24 0.02 2 724 63 63 ILE HG2 H 0.83 0.02 1 725 63 63 ILE HD1 H 0.84 0.02 1 726 63 63 ILE C C 176.03 0.05 1 727 63 63 ILE CA C 59.18 0.05 1 728 63 63 ILE CB C 38.82 0.05 1 729 63 63 ILE CG1 C 27.84 0.05 1 730 63 63 ILE CG2 C 17.31 0.05 1 731 63 63 ILE CD1 C 11.61 0.05 1 732 63 63 ILE N N 124.44 0.05 1 733 64 64 ILE H H 8.64 0.02 1 734 64 64 ILE HA H 3.48 0.02 1 735 64 64 ILE HB H 1.49 0.02 1 736 64 64 ILE HG12 H 2.02 0.02 2 737 64 64 ILE HG13 H 0.86 0.02 2 738 64 64 ILE HG2 H 0.63 0.02 1 739 64 64 ILE HD1 H 0.78 0.02 1 740 64 64 ILE CA C 59.03 0.05 1 741 64 64 ILE CB C 39.63 0.05 1 742 64 64 ILE CG1 C 27.37 0.05 1 743 64 64 ILE CG2 C 17.75 0.05 1 744 64 64 ILE CD1 C 14.94 0.05 1 745 64 64 ILE N N 128.34 0.05 1 746 65 65 PRO HA H 4.29 0.02 1 747 65 65 PRO HB2 H 2.14 0.02 2 748 65 65 PRO HB3 H 1.88 0.02 2 749 65 65 PRO HG2 H 1.68 0.02 2 750 65 65 PRO HG3 H 1.52 0.02 2 751 65 65 PRO HD2 H 3.13 0.02 2 752 65 65 PRO HD3 H 2.24 0.02 2 753 65 65 PRO C C 177.23 0.05 1 754 65 65 PRO CA C 63.21 0.05 1 755 65 65 PRO CB C 32.41 0.05 1 756 65 65 PRO CG C 27.75 0.05 1 757 65 65 PRO CD C 50.31 0.05 1 758 66 66 LYS H H 8.82 0.02 1 759 66 66 LYS HA H 3.63 0.02 1 760 66 66 LYS HB2 H 1.88 0.02 1 761 66 66 LYS HB3 H 1.88 0.02 1 762 66 66 LYS HG2 H 1.43 0.02 1 763 66 66 LYS HG3 H 1.43 0.02 1 764 66 66 LYS HD2 H 1.76 0.02 1 765 66 66 LYS HD3 H 1.76 0.02 1 766 66 66 LYS HE2 H 3.03 0.02 1 767 66 66 LYS HE3 H 3.03 0.02 1 768 66 66 LYS C C 176.94 0.05 1 769 66 66 LYS CA C 60.54 0.05 1 770 66 66 LYS CB C 32.76 0.05 1 771 66 66 LYS CG C 24.68 0.05 1 772 66 66 LYS CD C 29.29 0.05 1 773 66 66 LYS CE C 42.48 0.05 1 774 66 66 LYS N N 126.85 0.05 1 775 67 67 ALA H H 8.92 0.02 1 776 67 67 ALA HA H 4.17 0.02 1 777 67 67 ALA HB H 1.48 0.02 1 778 67 67 ALA C C 179.89 0.05 1 779 67 67 ALA CA C 55.45 0.05 1 780 67 67 ALA CB C 18.25 0.05 1 781 67 67 ALA N N 118.44 0.05 1 782 68 68 LEU H H 6.85 0.02 1 783 68 68 LEU HA H 4.35 0.02 1 784 68 68 LEU HB2 H 1.64 0.02 2 785 68 68 LEU HB3 H 1.46 0.02 2 786 68 68 LEU HG H 1.57 0.02 1 787 68 68 LEU HD1 H 0.88 0.02 1 788 68 68 LEU HD2 H 0.98 0.02 1 789 68 68 LEU C C 178.55 0.05 1 790 68 68 LEU CA C 56.70 0.05 1 791 68 68 LEU CB C 42.24 0.05 1 792 68 68 LEU CG C 27.55 0.05 1 793 68 68 LEU CD1 C 25.54 0.05 1 794 68 68 LEU CD2 C 24.48 0.05 1 795 68 68 LEU N N 115.99 0.05 1 796 69 69 ARG H H 8.06 0.02 1 797 69 69 ARG HA H 3.68 0.02 1 798 69 69 ARG HB2 H 2.10 0.02 2 799 69 69 ARG HB3 H 1.90 0.02 2 800 69 69 ARG HG2 H 1.70 0.02 2 801 69 69 ARG HG3 H 1.20 0.02 2 802 69 69 ARG HD2 H 3.20 0.02 1 803 69 69 ARG HD3 H 3.20 0.02 1 804 69 69 ARG C C 178.67 0.05 1 805 69 69 ARG CA C 60.73 0.05 1 806 69 69 ARG CB C 30.14 0.05 1 807 69 69 ARG CG C 29.06 0.05 1 808 69 69 ARG CD C 44.17 0.05 1 809 69 69 ARG N N 117.78 0.05 1 810 70 70 ASP H H 8.36 0.02 1 811 70 70 ASP HA H 4.58 0.02 1 812 70 70 ASP HB2 H 3.01 0.02 1 813 70 70 ASP HB3 H 3.01 0.02 1 814 70 70 ASP C C 176.94 0.05 1 815 70 70 ASP CA C 55.71 0.05 1 816 70 70 ASP CB C 38.16 0.05 1 817 70 70 ASP N N 116.20 0.05 1 818 71 71 VAL H H 7.71 0.02 1 819 71 71 VAL HA H 4.01 0.02 1 820 71 71 VAL HB H 2.20 0.02 1 821 71 71 VAL HG1 H 1.11 0.02 1 822 71 71 VAL HG2 H 1.22 0.02 1 823 71 71 VAL C C 177.42 0.05 1 824 71 71 VAL CA C 65.79 0.05 1 825 71 71 VAL CB C 32.60 0.05 1 826 71 71 VAL CG1 C 21.29 0.05 1 827 71 71 VAL CG2 C 22.59 0.05 1 828 71 71 VAL N N 119.67 0.05 1 829 72 72 ILE H H 7.99 0.02 1 830 72 72 ILE HA H 4.00 0.02 1 831 72 72 ILE HB H 1.78 0.02 1 832 72 72 ILE HG12 H 1.59 0.02 2 833 72 72 ILE HG13 H 1.12 0.02 2 834 72 72 ILE HG2 H 0.85 0.02 1 835 72 72 ILE HD1 H 0.66 0.02 1 836 72 72 ILE C C 175.09 0.05 1 837 72 72 ILE CA C 62.74 0.05 1 838 72 72 ILE CB C 38.25 0.05 1 839 72 72 ILE CG1 C 28.65 0.05 1 840 72 72 ILE CG2 C 18.56 0.05 1 841 72 72 ILE CD1 C 13.26 0.05 1 842 72 72 ILE N N 116.55 0.05 1 843 73 73 GLY H H 7.59 0.02 1 844 73 73 GLY HA2 H 4.03 0.02 2 845 73 73 GLY HA3 H 3.90 0.02 2 846 73 73 GLY C C 174.85 0.05 1 847 73 73 GLY CA C 46.85 0.05 1 848 73 73 GLY N N 109.28 0.05 1 849 74 74 ILE H H 8.00 0.02 1 850 74 74 ILE HA H 4.31 0.02 1 851 74 74 ILE HB H 1.61 0.02 1 852 74 74 ILE HG12 H 1.47 0.02 2 853 74 74 ILE HG13 H 1.24 0.02 2 854 74 74 ILE HG2 H 0.84 0.02 1 855 74 74 ILE HD1 H 0.78 0.02 1 856 74 74 ILE C C 174.62 0.05 1 857 74 74 ILE CA C 60.19 0.05 1 858 74 74 ILE CB C 39.01 0.05 1 859 74 74 ILE CG1 C 27.69 0.05 1 860 74 74 ILE CG2 C 18.43 0.05 1 861 74 74 ILE CD1 C 13.29 0.05 1 862 74 74 ILE N N 119.78 0.05 1 863 75 75 LYS H H 7.50 0.02 1 864 75 75 LYS HA H 4.21 0.02 1 865 75 75 LYS HB2 H 1.91 0.02 2 866 75 75 LYS HB3 H 1.57 0.02 2 867 75 75 LYS HG2 H 1.44 0.02 1 868 75 75 LYS HG3 H 1.44 0.02 1 869 75 75 LYS HD2 H 1.70 0.02 1 870 75 75 LYS HD3 H 1.70 0.02 1 871 75 75 LYS HE2 H 3.04 0.02 1 872 75 75 LYS HE3 H 3.04 0.02 1 873 75 75 LYS CA C 53.13 0.05 1 874 75 75 LYS CB C 34.06 0.05 1 875 75 75 LYS CG C 24.59 0.05 1 876 75 75 LYS CD C 29.32 0.05 1 877 75 75 LYS CE C 42.35 0.05 1 878 75 75 LYS N N 126.78 0.05 1 879 76 76 PRO HA H 4.02 0.02 1 880 76 76 PRO HB2 H 2.14 0.02 2 881 76 76 PRO HB3 H 1.97 0.02 2 882 76 76 PRO HG2 H 2.29 0.02 2 883 76 76 PRO HG3 H 1.97 0.02 2 884 76 76 PRO HD2 H 3.91 0.02 2 885 76 76 PRO HD3 H 3.67 0.02 2 886 76 76 PRO C C 176.91 0.05 1 887 76 76 PRO CA C 63.63 0.05 1 888 76 76 PRO CB C 31.86 0.05 1 889 76 76 PRO CG C 28.50 0.05 1 890 76 76 PRO CD C 50.78 0.05 1 891 77 77 GLY H H 9.27 0.02 1 892 77 77 GLY HA2 H 4.44 0.02 2 893 77 77 GLY HA3 H 3.54 0.02 2 894 77 77 GLY C C 173.71 0.05 1 895 77 77 GLY CA C 45.01 0.05 1 896 77 77 GLY N N 112.23 0.05 1 897 78 78 GLU H H 7.51 0.02 1 898 78 78 GLU HA H 4.45 0.02 1 899 78 78 GLU HB2 H 2.25 0.02 2 900 78 78 GLU HB3 H 2.10 0.02 2 901 78 78 GLU HG2 H 2.64 0.02 2 902 78 78 GLU HG3 H 2.57 0.02 2 903 78 78 GLU C C 174.45 0.05 1 904 78 78 GLU CA C 55.84 0.05 1 905 78 78 GLU CB C 30.16 0.05 1 906 78 78 GLU CG C 34.21 0.05 1 907 78 78 GLU N N 119.57 0.05 1 908 79 79 VAL H H 8.56 0.02 1 909 79 79 VAL HA H 4.73 0.02 1 910 79 79 VAL HB H 2.06 0.02 1 911 79 79 VAL HG1 H 1.09 0.02 1 912 79 79 VAL HG2 H 1.01 0.02 1 913 79 79 VAL C C 176.35 0.05 1 914 79 79 VAL CA C 62.27 0.05 1 915 79 79 VAL CB C 32.28 0.05 1 916 79 79 VAL CG1 C 21.72 0.05 1 917 79 79 VAL CG2 C 21.52 0.05 1 918 79 79 VAL N N 123.67 0.05 1 919 80 80 ILE H H 8.93 0.02 1 920 80 80 ILE HA H 5.05 0.02 1 921 80 80 ILE HB H 1.87 0.02 1 922 80 80 ILE HG12 H 1.34 0.02 2 923 80 80 ILE HG13 H 1.09 0.02 2 924 80 80 ILE HG2 H 0.85 0.02 1 925 80 80 ILE HD1 H 0.73 0.02 1 926 80 80 ILE C C 173.47 0.05 1 927 80 80 ILE CA C 59.28 0.05 1 928 80 80 ILE CB C 42.41 0.05 1 929 80 80 ILE CG1 C 25.61 0.05 1 930 80 80 ILE CG2 C 18.23 0.05 1 931 80 80 ILE CD1 C 14.99 0.05 1 932 80 80 ILE N N 120.69 0.05 1 933 81 81 GLU H H 8.34 0.02 1 934 81 81 GLU HA H 4.52 0.02 1 935 81 81 GLU HB2 H 1.92 0.02 2 936 81 81 GLU HB3 H 1.86 0.02 2 937 81 81 GLU HG2 H 2.09 0.02 2 938 81 81 GLU HG3 H 1.79 0.02 2 939 81 81 GLU C C 173.16 0.05 1 940 81 81 GLU CA C 54.90 0.05 1 941 81 81 GLU CB C 30.38 0.05 1 942 81 81 GLU CG C 33.22 0.05 1 943 81 81 GLU N N 121.39 0.05 1 944 82 82 VAL H H 8.80 0.02 1 945 82 82 VAL HA H 4.43 0.02 1 946 82 82 VAL HB H 0.52 0.02 1 947 82 82 VAL HG1 H 0.52 0.02 1 948 82 82 VAL HG2 H 0.57 0.02 1 949 82 82 VAL C C 173.04 0.05 1 950 82 82 VAL CA C 60.95 0.05 1 951 82 82 VAL CB C 32.98 0.05 1 952 82 82 VAL CG1 C 23.19 0.05 1 953 82 82 VAL CG2 C 21.91 0.05 1 954 82 82 VAL N N 125.94 0.05 1 955 83 83 LEU H H 9.25 0.02 1 956 83 83 LEU HA H 5.07 0.02 1 957 83 83 LEU HB2 H 1.81 0.02 1 958 83 83 LEU HB3 H 1.41 0.02 1 959 83 83 LEU HG H 1.58 0.02 1 960 83 83 LEU HD1 H 0.89 0.02 1 961 83 83 LEU HD2 H 0.82 0.02 1 962 83 83 LEU C C 175.30 0.05 1 963 83 83 LEU CA C 53.68 0.05 1 964 83 83 LEU CB C 43.19 0.05 1 965 83 83 LEU CG C 28.74 0.05 1 966 83 83 LEU CD1 C 25.81 0.05 1 967 83 83 LEU CD2 C 25.33 0.05 1 968 83 83 LEU N N 124.57 0.05 1 969 84 84 LEU H H 8.95 0.02 1 970 84 84 LEU HA H 4.73 0.02 1 971 84 84 LEU HB2 H 2.03 0.02 1 972 84 84 LEU HB3 H 1.16 0.02 1 973 84 84 LEU HG H 1.47 0.02 1 974 84 84 LEU HD1 H 0.60 0.02 1 975 84 84 LEU HD2 H 0.99 0.02 1 976 84 84 LEU C C 174.31 0.05 1 977 84 84 LEU CA C 54.41 0.05 1 978 84 84 LEU CB C 43.88 0.05 1 979 84 84 LEU CG C 27.69 0.05 1 980 84 84 LEU CD1 C 26.55 0.05 1 981 84 84 LEU CD2 C 24.41 0.05 1 982 84 84 LEU N N 124.32 0.05 1 983 85 85 LEU H H 8.98 0.02 1 984 85 85 LEU HA H 4.73 0.02 1 985 85 85 LEU HB2 H 1.66 0.02 2 986 85 85 LEU HB3 H 1.37 0.02 2 987 85 85 LEU HG H 1.66 0.02 1 988 85 85 LEU HD1 H 0.82 0.02 2 989 85 85 LEU HD2 H 0.85 0.02 2 990 85 85 LEU C C 176.49 0.05 1 991 85 85 LEU CA C 54.99 0.05 1 992 85 85 LEU CB C 43.37 0.05 1 993 85 85 LEU CG C 27.03 0.05 1 994 85 85 LEU CD1 C 23.67 0.05 2 995 85 85 LEU CD2 C 26.39 0.05 2 996 85 85 LEU N N 126.55 0.05 1 997 86 86 GLY H H 7.59 0.02 1 998 86 86 GLY HA2 H 4.28 0.02 2 999 86 86 GLY HA3 H 4.06 0.02 2 1000 86 86 GLY C C 171.29 0.05 1 1001 86 86 GLY CA C 45.51 0.05 1 1002 86 86 GLY N N 103.38 0.05 1 1003 87 87 HIS H H 8.73 0.02 1 1004 87 87 HIS HA H 5.56 0.02 1 1005 87 87 HIS HB2 H 2.99 0.02 1 1006 87 87 HIS HB3 H 2.99 0.02 1 1007 87 87 HIS HD1 H 8.90 0.02 1 1008 87 87 HIS HD2 H 7.12 0.02 1 1009 87 87 HIS HE1 H 8.65 0.02 1 1010 87 87 HIS C C 170.99 0.05 1 1011 87 87 HIS CA C 54.01 0.05 1 1012 87 87 HIS CB C 30.65 0.05 1 1013 87 87 HIS CD2 C 118.78 0.05 1 1014 87 87 HIS CE1 C 137.94 0.05 1 1015 87 87 HIS N N 119.10 0.05 1 1016 88 88 TYR H H 8.87 0.02 1 1017 88 88 TYR HA H 4.79 0.02 1 1018 88 88 TYR HB2 H 3.23 0.02 1 1019 88 88 TYR HB3 H 2.94 0.02 1 1020 88 88 TYR HD1 H 6.91 0.02 1 1021 88 88 TYR HD2 H 6.91 0.02 1 1022 88 88 TYR HE1 H 6.54 0.02 1 1023 88 88 TYR HE2 H 6.54 0.02 1 1024 88 88 TYR C C 173.37 0.05 1 1025 88 88 TYR CA C 56.28 0.05 1 1026 88 88 TYR CB C 39.97 0.05 1 1027 88 88 TYR CD1 C 133.88 0.05 1 1028 88 88 TYR CD2 C 133.88 0.05 1 1029 88 88 TYR CE1 C 117.81 0.05 1 1030 88 88 TYR CE2 C 117.81 0.05 1 1031 88 88 TYR N N 123.79 0.05 1 1032 89 89 LYS H H 8.61 0.02 1 1033 89 89 LYS HA H 4.46 0.02 1 1034 89 89 LYS HB2 H 1.99 0.02 2 1035 89 89 LYS HB3 H 1.79 0.02 2 1036 89 89 LYS HG2 H 1.59 0.02 1 1037 89 89 LYS HG3 H 1.59 0.02 1 1038 89 89 LYS HD2 H 1.79 0.02 1 1039 89 89 LYS HD3 H 1.79 0.02 1 1040 89 89 LYS HE2 H 3.21 0.02 2 1041 89 89 LYS HE3 H 3.14 0.02 2 1042 89 89 LYS CA C 53.39 0.05 1 1043 89 89 LYS CB C 32.16 0.05 1 1044 89 89 LYS CG C 24.52 0.05 1 1045 89 89 LYS CD C 28.73 0.05 1 1046 89 89 LYS CE C 42.32 0.05 1 1047 89 89 LYS N N 122.38 0.05 1 1048 90 90 PRO HA H 4.68 0.02 1 1049 90 90 PRO HB2 H 2.15 0.02 1 1050 90 90 PRO HB3 H 2.48 0.02 1 1051 90 90 PRO HG2 H 2.18 0.02 1 1052 90 90 PRO HG3 H 2.18 0.02 1 1053 90 90 PRO HD2 H 4.04 0.02 2 1054 90 90 PRO HD3 H 3.84 0.02 2 1055 90 90 PRO C C 176.20 0.05 1 1056 90 90 PRO CA C 63.31 0.05 1 1057 90 90 PRO CB C 32.49 0.05 1 1058 90 90 PRO CG C 27.74 0.05 1 1059 90 90 PRO CD C 50.94 0.05 1 1060 91 91 ARG H H 8.52 0.02 1 1061 91 91 ARG HA H 4.42 0.02 1 1062 91 91 ARG HB2 H 1.96 0.02 2 1063 91 91 ARG HB3 H 1.86 0.02 2 1064 91 91 ARG HG2 H 1.76 0.02 1 1065 91 91 ARG HG3 H 1.76 0.02 1 1066 91 91 ARG HD2 H 3.26 0.02 1 1067 91 91 ARG HD3 H 3.26 0.02 1 1068 91 91 ARG HE H 7.22 0.02 1 1069 91 91 ARG C C 175.63 0.05 1 1070 91 91 ARG CA C 56.35 0.05 1 1071 91 91 ARG CB C 31.07 0.05 1 1072 91 91 ARG CG C 27.22 0.05 1 1073 91 91 ARG CD C 43.49 0.05 1 1074 91 91 ARG N N 121.26 0.05 1 1075 92 92 ASN H H 8.38 0.02 1 1076 92 92 ASN HA H 4.60 0.02 1 1077 92 92 ASN HB2 H 2.94 0.02 1 1078 92 92 ASN HB3 H 2.94 0.02 1 1079 92 92 ASN HD21 H 7.64 0.02 1 1080 92 92 ASN HD22 H 6.94 0.02 1 1081 92 92 ASN CA C 52.80 0.05 1 1082 92 92 ASN CB C 39.38 0.05 1 1083 92 92 ASN CG C 179.77 0.05 . 1084 92 92 ASN N N 121.08 0.05 1 1085 92 92 ASN ND2 N 112.49 0.05 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H . _Mol_system_component_name '92aa long hypothetical protein' _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 7 PHE H 7 PHE HA 7.81 . . 0.5 2 3JHNHA 8 HIS H 8 HIS HA 10.02 . . 0.5 3 3JHNHA 9 THR H 9 THR HA 7.74 . . 0.5 4 3JHNHA 11 VAL H 11 VAL HA 6.78 . . 0.5 5 3JHNHA 12 HIS H 12 HIS HA 9.40 . . 0.5 6 3JHNHA 13 ARG H 13 ARG HA 3.52 . . 0.5 7 3JHNHA 14 ILE H 14 ILE HA 7.69 . . 0.5 8 3JHNHA 15 GLY H 15 GLY HA2 6.95 . . 0.5 9 3JHNHA 15 GLY H 15 GLY HA3 6.13 . . 0.5 10 3JHNHA 16 ARG H 16 ARG HA 7.04 . . 0.5 11 3JHNHA 17 ILE H 17 ILE HA 10.10 . . 0.5 12 3JHNHA 18 ILE H 18 ILE HA 9.40 . . 0.5 13 3JHNHA 19 ILE H 19 ILE HA 6.81 . . 0.5 14 3JHNHA 21 ALA H 21 ALA HA 2.39 . . 0.5 15 3JHNHA 22 GLY H 22 GLY HA2 6.78 . . 0.5 16 3JHNHA 22 GLY H 22 GLY HA3 6.40 . . 0.5 17 3JHNHA 23 THR H 23 THR HA 6.18 . . 0.5 18 3JHNHA 24 ARG H 24 ARG HA 2.71 . . 0.5 19 3JHNHA 25 LYS H 25 LYS HA 5.01 . . 0.5 20 3JHNHA 26 PHE H 26 PHE HA 4.25 . . 0.5 21 3JHNHA 27 TYR H 27 TYR HA 8.59 . . 0.5 22 3JHNHA 28 GLY H 28 GLY HA2 6.56 . . 1.0 23 3JHNHA 28 GLY H 28 GLY HA3 6.56 . . 1.0 24 3JHNHA 29 ILE H 29 ILE HA 8.08 . . 0.5 25 3JHNHA 30 GLU H 30 GLU HA 10.26 . . 0.5 26 3JHNHA 32 GLY H 32 GLY HA2 8.44 . . 0.5 27 3JHNHA 32 GLY H 32 GLY HA3 4.29 . . 0.5 28 3JHNHA 33 ASP H 33 ASP HA 5.17 . . 0.5 29 3JHNHA 34 PHE H 34 PHE HA 9.96 . . 0.5 30 3JHNHA 35 VAL H 35 VAL HA 9.88 . . 0.5 31 3JHNHA 36 GLU H 36 GLU HA 10.39 . . 0.5 32 3JHNHA 37 ILE H 37 ILE HA 10.09 . . 0.5 33 3JHNHA 38 LYS H 38 LYS HA 8.92 . . 0.5 34 3JHNHA 39 ILE H 39 ILE HA 10.37 . . 0.5 35 3JHNHA 40 VAL H 40 VAL HA 6.76 . . 0.5 36 3JHNHA 42 TYR H 42 TYR HA 8.91 . . 0.5 37 3JHNHA 43 GLU H 43 GLU HA 9.07 . . 0.5 38 3JHNHA 44 GLY H 44 GLY HA2 3.00 . . 0.5 39 3JHNHA 44 GLY H 44 GLY HA3 5.31 . . 0.5 40 3JHNHA 45 GLU H 45 GLU HA 7.30 . . 0.5 41 3JHNHA 46 GLU H 46 GLU HA 9.66 . . 0.5 42 3JHNHA 48 LYS H 48 LYS HA 9.80 . . 0.5 43 3JHNHA 49 GLU H 49 GLU HA 10.49 . . 0.5 44 3JHNHA 51 THR H 51 THR HA 10.12 . . 0.5 45 3JHNHA 52 PHE H 52 PHE HA 7.45 . . 0.5 46 3JHNHA 53 THR H 53 THR HA 10.14 . . 0.5 47 3JHNHA 54 ALA H 54 ALA HA 8.72 . . 0.5 48 3JHNHA 55 ARG H 55 ARG HA 8.21 . . 0.5 49 3JHNHA 56 VAL H 56 VAL HA 6.51 . . 0.5 50 3JHNHA 57 GLY H 57 GLY HA2 4.93 . . 0.5 51 3JHNHA 57 GLY H 57 GLY HA3 9.69 . . 0.5 52 3JHNHA 58 GLU H 58 GLU HA 4.37 . . 0.5 53 3JHNHA 59 GLN H 59 GLN HA 6.84 . . 0.5 54 3JHNHA 60 GLY H 60 GLY HA2 6.33 . . 0.5 55 3JHNHA 60 GLY H 60 GLY HA3 5.28 . . 0.5 56 3JHNHA 61 SER H 61 SER HA 6.01 . . 0.5 57 3JHNHA 62 VAL H 62 VAL HA 9.25 . . 0.5 58 3JHNHA 63 ILE H 63 ILE HA 9.35 . . 0.5 59 3JHNHA 64 ILE H 64 ILE HA 6.23 . . 0.5 60 3JHNHA 66 LYS H 66 LYS HA 1.72 . . 0.5 61 3JHNHA 67 ALA H 67 ALA HA 3.67 . . 0.5 62 3JHNHA 68 LEU H 68 LEU HA 8.29 . . 0.5 63 3JHNHA 69 ARG H 69 ARG HA 4.33 . . 0.5 64 3JHNHA 70 ASP H 70 ASP HA 5.52 . . 0.5 65 3JHNHA 71 VAL H 71 VAL HA 5.52 . . 0.5 66 3JHNHA 72 ILE H 72 ILE HA 8.91 . . 0.5 67 3JHNHA 73 GLY H 73 GLY HA2 7.04 . . 0.5 68 3JHNHA 73 GLY H 73 GLY HA3 5.73 . . 0.5 69 3JHNHA 74 ILE H 74 ILE HA 8.16 . . 0.5 70 3JHNHA 75 LYS H 75 LYS HA 10.38 . . 0.5 71 3JHNHA 77 GLY H 77 GLY HA2 8.22 . . 0.5 72 3JHNHA 77 GLY H 77 GLY HA3 5.00 . . 0.5 73 3JHNHA 78 GLU H 78 GLU HA 6.30 . . 0.5 74 3JHNHA 79 VAL H 79 VAL HA 8.76 . . 0.5 75 3JHNHA 80 ILE H 80 ILE HA 10.36 . . 0.5 76 3JHNHA 81 GLU H 81 GLU HA 10.00 . . 0.5 77 3JHNHA 82 VAL H 82 VAL HA 9.86 . . 0.5 78 3JHNHA 83 LEU H 83 LEU HA 9.82 . . 0.5 79 3JHNHA 84 LEU H 84 LEU HA 6.37 . . 0.5 80 3JHNHA 85 LEU H 85 LEU HA 9.08 . . 0.5 81 3JHNHA 86 GLY H 86 GLY HA2 2.69 . . 0.5 82 3JHNHA 86 GLY H 86 GLY HA3 5.40 . . 0.5 83 3JHNHA 87 HIS H 87 HIS HA 8.02 . . 0.5 stop_ save_