data_4628 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Heavy Chain Variable domain from LLama ; _BMRB_accession_number 4628 _BMRB_flat_file_name bmr4628.str _Entry_type original _Submission_date 2000-11-09 _Accession_date 2001-03-13 _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 Renisio J.-G. . . 2 Perez J. . . 3 Czisch M. . . 4 Guenneugues M. . . 5 Bornet O. . . 6 Frenken L. . . 7 Cambillau C. . . 8 Darbon H. . . 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" 579 "coupling constants" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-04-08 original author 'original release' 2004-12-07 update BMRB 'update entry citation' stop_ _Original_release_date 2001-03-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and backbone dynamics of an antigen-free heavy chain variable domain (VHH) from Llama ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Renisio J.-G. . . 2 Perez J. . . 3 Czisch M. . . 4 Guenneugues M. . . 5 Bornet O. . . 6 Frenken L. . . 7 Cambillau C. . . 8 Darbon H. . . stop_ _Journal_abbreviation 'Proteins: Struct., Funct., Genet.' _Journal_volume 47 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 546 _Page_last 555 _Year 2002 _Details . loop_ _Keyword 'beta barrel' stop_ save_ ################################## # Molecular system description # ################################## save_system_H14 _Saveframe_category molecular_system _Mol_system_name H14 _Abbreviation_common H14 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label H14 $H14 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_H14 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common H14 _Abbreviation_common H14 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; QVQLQESGGGLVQAGGSLRL SCAASGRTGSTYDMGWFRQA PGKERESVAAINWDSARTYY ASSVRGRFTISRDNAKKTVY LQMNSLKPEDTAVYTCGAGE GGTWDSWGQGTQVTVSS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLN 2 2 VAL 3 3 GLN 4 4 LEU 5 5 GLN 6 6 GLU 7 7 SER 8 8 GLY 9 9 GLY 10 10 GLY 11 11 LEU 12 12 VAL 13 13 GLN 14 14 ALA 15 15 GLY 16 16 GLY 17 17 SER 18 18 LEU 19 19 ARG 20 20 LEU 21 21 SER 22 22 CYS 23 23 ALA 24 24 ALA 25 25 SER 26 26 GLY 27 27 ARG 28 28 THR 29 29 GLY 30 30 SER 31 31 THR 32 32 TYR 33 33 ASP 34 34 MET 35 35 GLY 36 36 TRP 37 37 PHE 38 38 ARG 39 39 GLN 40 40 ALA 41 41 PRO 42 42 GLY 43 43 LYS 44 44 GLU 45 45 ARG 46 46 GLU 47 47 SER 48 48 VAL 49 49 ALA 50 50 ALA 51 51 ILE 52 52 ASN 53 53 TRP 54 54 ASP 55 55 SER 56 56 ALA 57 57 ARG 58 58 THR 59 59 TYR 60 60 TYR 61 61 ALA 62 62 SER 63 63 SER 64 64 VAL 65 65 ARG 66 66 GLY 67 67 ARG 68 68 PHE 69 69 THR 70 70 ILE 71 71 SER 72 72 ARG 73 73 ASP 74 74 ASN 75 75 ALA 76 76 LYS 77 77 LYS 78 78 THR 79 79 VAL 80 80 TYR 81 81 LEU 82 82 GLN 83 83 MET 84 84 ASN 85 85 SER 86 86 LEU 87 87 LYS 88 88 PRO 89 89 GLU 90 90 ASP 91 91 THR 92 92 ALA 93 93 VAL 94 94 TYR 95 95 THR 96 96 CYS 97 97 GLY 98 98 ALA 99 99 GLY 100 100 GLU 101 101 GLY 102 102 GLY 103 103 THR 104 104 TRP 105 105 ASP 106 106 SER 107 107 TRP 108 108 GLY 109 109 GLN 110 110 GLY 111 111 THR 112 112 GLN 113 113 VAL 114 114 THR 115 115 VAL 116 116 SER 117 117 SER stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1G9E 'Solution Structure And Relaxation Measurements Of An Antigen-Free Heavy Chain Variable Domain (Vhh) From Llama' 100.00 117 100.00 100.00 2.97e-61 PDB 1HCV 'Llama Heavy Chain Variable Domain Against Alpha Subunit Of Hcg (Human Chorionic Gonadotropin)' 99.15 117 100.00 100.00 1.24e-60 EMBL CAA15406 'h14 [Lama glama]' 100.00 117 100.00 100.00 2.97e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $H14 llama 9844 Eukaryota Metazoa Lama glama 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 $H14 . . . . . . 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 $H14 3 mM [U-15N] 'Na acetate' 10 mM [U-2H] H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_UXNMR _Saveframe_category software _Name UXNMR _Version 2.6 loop_ _Task 'data collection' 'data processing' stop_ _Details BRUKER save_ save_xeasy _Saveframe_category software _Name xeasy _Version 1.3.13 loop_ _Task 'data analysis' stop_ _Details Bartels save_ save_diana _Saveframe_category software _Name diana _Version 2.8 loop_ _Task 'structure solution' stop_ _Details Guntert save_ save_cns _Saveframe_category software _Name cns _Version 1.0 loop_ _Task refinement stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.6 . pH pressure 1 . atm temperature 300 . 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 . H 1 . ppm . . . . . . 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_ _Experiment_label '2D NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name H14 _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 GLN H H 7.829 . . 2 . 1 GLN HA H 4.335 . . 3 . 1 GLN HB2 H 2.510 . . 4 . 1 GLN HB3 H 2.510 . . 5 . 1 GLN HG2 H 2.417 . . 6 . 1 GLN HG3 H 2.417 . . 7 . 2 VAL H H 8.338 . . 8 . 2 VAL HA H 4.297 . . 9 . 2 VAL HB H 1.789 . . 10 . 2 VAL HG1 H 0.572 . . 11 . 2 VAL HG2 H 0.572 . . 12 . 3 GLN H H 8.443 . . 13 . 3 GLN HA H 4.509 . . 14 . 3 GLN HB2 H 2.029 . . 15 . 3 GLN HB3 H 1.932 . . 16 . 3 GLN HG2 H 2.310 . . 17 . 3 GLN HG3 H 2.310 . . 18 . 3 GLN HE21 H 7.457 . . 19 . 3 GLN HE22 H 6.790 . . 20 . 4 LEU H H 8.398 . . 21 . 4 LEU HA H 5.110 . . 22 . 4 LEU HB2 H 1.262 . . 23 . 4 LEU HB3 H 1.262 . . 24 . 4 LEU HG H 1.079 . . 25 . 4 LEU HD1 H 0.550 . . 26 . 4 LEU HD2 H 0.429 . . 27 . 5 GLN H H 8.303 . . 28 . 5 GLN HA H 4.725 . . 29 . 5 GLN HB2 H 2.096 . . 30 . 5 GLN HB3 H 1.964 . . 31 . 5 GLN HG2 H 2.427 . . 32 . 5 GLN HG3 H 2.427 . . 33 . 5 GLN HE21 H 7.629 . . 34 . 5 GLN HE22 H 6.816 . . 35 . 6 GLU H H 10.059 . . 36 . 6 GLU HA H 5.556 . . 37 . 6 GLU HB2 H 2.268 . . 38 . 6 GLU HB3 H 2.268 . . 39 . 6 GLU HG2 H 2.380 . . 40 . 6 GLU HG3 H 2.380 . . 41 . 7 SER H H 9.332 . . 42 . 7 SER HA H 4.838 . . 43 . 7 SER HB2 H 3.940 . . 44 . 7 SER HB3 H 3.940 . . 45 . 8 GLY H H 8.559 . . 46 . 8 GLY HA2 H 4.701 . . 47 . 8 GLY HA3 H 3.920 . . 48 . 9 GLY H H 7.948 . . 49 . 9 GLY HA2 H 4.160 . . 50 . 9 GLY HA3 H 3.511 . . 51 . 10 GLY H H 7.718 . . 52 . 10 GLY HA2 H 4.312 . . 53 . 10 GLY HA3 H 3.870 . . 54 . 11 LEU H H 8.083 . . 55 . 11 LEU HA H 5.283 . . 56 . 11 LEU HB2 H 1.662 . . 57 . 11 LEU HB3 H 1.662 . . 58 . 11 LEU HG H 1.488 . . 59 . 11 LEU HD1 H 0.859 . . 60 . 11 LEU HD2 H 0.859 . . 61 . 12 VAL H H 9.003 . . 62 . 12 VAL HA H 4.485 . . 63 . 12 VAL HB H 1.911 . . 64 . 12 VAL HG1 H 0.853 . . 65 . 12 VAL HG2 H 0.853 . . 66 . 13 GLN H H 8.201 . . 67 . 13 GLN HA H 4.570 . . 68 . 13 GLN HB2 H 2.035 . . 69 . 13 GLN HB3 H 1.950 . . 70 . 13 GLN HG2 H 2.429 . . 71 . 13 GLN HG3 H 2.429 . . 72 . 14 ALA H H 8.307 . . 73 . 14 ALA HA H 3.649 . . 74 . 14 ALA HB H 1.387 . . 75 . 15 GLY H H 9.666 . . 76 . 15 GLY HA2 H 4.440 . . 77 . 15 GLY HA3 H 3.572 . . 78 . 16 GLY H H 8.536 . . 79 . 16 GLY HA2 H 4.337 . . 80 . 16 GLY HA3 H 3.781 . . 81 . 17 SER H H 7.884 . . 82 . 17 SER HA H 5.622 . . 83 . 17 SER HB2 H 3.797 . . 84 . 17 SER HB3 H 3.675 . . 85 . 18 LEU H H 8.554 . . 86 . 18 LEU HA H 4.377 . . 87 . 18 LEU HB2 H 1.302 . . 88 . 18 LEU HB3 H 1.302 . . 89 . 18 LEU HG H 0.692 . . 90 . 19 ARG H H 8.133 . . 91 . 19 ARG HA H 5.105 . . 92 . 19 ARG HB2 H 1.738 . . 93 . 19 ARG HB3 H 1.645 . . 94 . 19 ARG HG2 H 1.305 . . 95 . 19 ARG HG3 H 1.305 . . 96 . 19 ARG HD2 H 3.016 . . 97 . 19 ARG HD3 H 3.016 . . 98 . 20 LEU H H 8.695 . . 99 . 20 LEU HA H 4.937 . . 100 . 20 LEU HB2 H 0.744 . . 101 . 20 LEU HG H 1.190 . . 102 . 20 LEU HD1 H 0.348 . . 103 . 20 LEU HD2 H -0.091 . . 104 . 21 SER H H 8.878 . . 105 . 21 SER HA H 5.592 . . 106 . 21 SER HB2 H 3.823 . . 107 . 21 SER HB3 H 3.724 . . 108 . 22 CYS H H 8.885 . . 109 . 22 CYS HA H 5.306 . . 110 . 22 CYS HB2 H 3.023 . . 111 . 22 CYS HB3 H 3.023 . . 112 . 23 ALA H H 8.358 . . 113 . 23 ALA HA H 5.145 . . 114 . 23 ALA HB H 1.387 . . 115 . 24 ALA H H 8.902 . . 116 . 24 ALA HA H 5.333 . . 117 . 24 ALA HB H 1.220 . . 118 . 25 SER H H 8.719 . . 119 . 25 SER HA H 4.623 . . 120 . 25 SER HB2 H 3.834 . . 121 . 25 SER HB3 H 3.834 . . 122 . 26 GLY H H 8.478 . . 123 . 26 GLY HA2 H 4.413 . . 124 . 26 GLY HA3 H 3.818 . . 125 . 27 ARG H H 8.165 . . 126 . 27 ARG HA H 4.369 . . 127 . 27 ARG HB2 H 1.745 . . 128 . 27 ARG HB3 H 1.541 . . 129 . 27 ARG HG2 H 1.447 . . 130 . 27 ARG HG3 H 1.447 . . 131 . 27 ARG HD2 H 3.020 . . 132 . 27 ARG HD3 H 3.020 . . 133 . 28 THR H H 8.148 . . 134 . 28 THR HA H 4.209 . . 135 . 28 THR HB H 4.049 . . 136 . 28 THR HG2 H 0.996 . . 137 . 29 GLY H H 8.406 . . 138 . 29 GLY HA2 H 4.025 . . 139 . 29 GLY HA3 H 3.933 . . 140 . 30 SER H H 8.279 . . 141 . 30 SER HA H 4.762 . . 142 . 30 SER HB2 H 4.335 . . 143 . 30 SER HB3 H 3.698 . . 144 . 31 THR H H 7.887 . . 145 . 31 THR HA H 3.831 . . 146 . 32 TYR H H 6.913 . . 147 . 32 TYR HA H 4.617 . . 148 . 32 TYR HB2 H 3.158 . . 149 . 32 TYR HB3 H 3.069 . . 150 . 32 TYR HE1 H 6.769 . . 151 . 32 TYR HH H 7.333 . . 152 . 33 ASP H H 9.039 . . 153 . 33 ASP HA H 4.904 . . 154 . 33 ASP HB2 H 2.501 . . 155 . 33 ASP HB3 H 2.025 . . 156 . 34 MET H H 8.496 . . 157 . 34 MET HA H 5.660 . . 158 . 34 MET HB2 H 2.127 . . 159 . 34 MET HB3 H 1.680 . . 160 . 34 MET HG2 H 2.615 . . 161 . 34 MET HG3 H 2.465 . . 162 . 35 GLY H H 8.886 . . 163 . 35 GLY HA2 H 4.725 . . 164 . 35 GLY HA3 H 3.564 . . 165 . 36 TRP H H 8.956 . . 166 . 36 TRP HA H 5.406 . . 167 . 36 TRP HB2 H 3.199 . . 168 . 36 TRP HB3 H 2.736 . . 169 . 36 TRP HD1 H 6.821 . . 170 . 36 TRP HE3 H 7.644 . . 171 . 36 TRP HE1 H 7.518 . . 172 . 36 TRP HZ3 H 7.007 . . 173 . 36 TRP HZ2 H 7.468 . . 174 . 36 TRP HH2 H 7.168 . . 175 . 37 PHE H H 9.878 . . 176 . 37 PHE HA H 5.228 . . 177 . 37 PHE HB2 H 2.934 . . 178 . 37 PHE HB3 H 2.825 . . 179 . 37 PHE HD1 H 6.990 . . 180 . 37 PHE HE1 H 6.386 . . 181 . 37 PHE HZ H 5.058 . . 182 . 38 ARG H H 9.508 . . 183 . 38 ARG HA H 5.637 . . 184 . 38 ARG HB2 H 0.781 . . 185 . 38 ARG HB3 H 0.713 . . 186 . 38 ARG HG2 H 1.298 . . 187 . 38 ARG HG3 H 1.155 . . 188 . 38 ARG HD2 H 2.660 . . 189 . 38 ARG HD3 H 2.636 . . 190 . 39 GLN H H 8.453 . . 191 . 39 GLN HA H 4.735 . . 192 . 39 GLN HB2 H 1.911 . . 193 . 39 GLN HB3 H 1.911 . . 194 . 39 GLN HG2 H 2.202 . . 195 . 39 GLN HG3 H 2.064 . . 196 . 39 GLN HE21 H 7.763 . . 197 . 39 GLN HE22 H 6.771 . . 198 . 40 ALA H H 9.281 . . 199 . 40 ALA HA H 4.804 . . 200 . 40 ALA HB H 1.435 . . 201 . 41 PRO HA H 4.302 . . 202 . 41 PRO HB2 H 2.283 . . 203 . 41 PRO HB3 H 2.154 . . 204 . 41 PRO HG2 H 2.002 . . 205 . 41 PRO HG3 H 1.912 . . 206 . 41 PRO HD2 H 3.830 . . 207 . 41 PRO HD3 H 3.639 . . 208 . 42 GLY H H 8.703 . . 209 . 42 GLY HA2 H 4.108 . . 210 . 42 GLY HA3 H 3.736 . . 211 . 43 LYS H H 7.963 . . 212 . 43 LYS HA H 4.802 . . 213 . 43 LYS HB2 H 2.031 . . 214 . 43 LYS HB3 H 1.900 . . 215 . 43 LYS HG2 H 1.690 . . 216 . 43 LYS HG3 H 1.690 . . 217 . 43 LYS HD2 H 1.428 . . 218 . 43 LYS HD3 H 1.308 . . 219 . 43 LYS HE2 H 3.017 . . 220 . 43 LYS HE3 H 3.017 . . 221 . 44 GLU H H 8.308 . . 222 . 44 GLU HA H 4.337 . . 223 . 44 GLU HB2 H 1.925 . . 224 . 44 GLU HB3 H 1.925 . . 225 . 44 GLU HG2 H 2.386 . . 226 . 44 GLU HG3 H 2.386 . . 227 . 45 ARG H H 8.704 . . 228 . 45 ARG HA H 4.389 . . 229 . 45 ARG HB2 H 1.674 . . 230 . 45 ARG HB3 H 1.674 . . 231 . 45 ARG HG2 H 1.488 . . 232 . 45 ARG HG3 H 1.488 . . 233 . 45 ARG HD2 H 2.649 . . 234 . 45 ARG HD3 H 2.610 . . 235 . 45 ARG HE H 6.648 . . 236 . 46 GLU H H 9.403 . . 237 . 46 GLU HA H 5.004 . . 238 . 46 GLU HB2 H 2.045 . . 239 . 46 GLU HB3 H 2.045 . . 240 . 46 GLU HG2 H 2.302 . . 241 . 46 GLU HG3 H 2.165 . . 242 . 47 SER H H 8.919 . . 243 . 47 SER HA H 4.733 . . 244 . 47 SER HB2 H 3.856 . . 245 . 47 SER HB3 H 3.665 . . 246 . 48 VAL H H 8.451 . . 247 . 48 VAL HA H 4.208 . . 248 . 48 VAL HB H 1.995 . . 249 . 48 VAL HG1 H 1.165 . . 250 . 48 VAL HG2 H 0.966 . . 251 . 49 ALA H H 7.667 . . 252 . 49 ALA HA H 5.362 . . 253 . 49 ALA HB H 1.411 . . 254 . 50 ALA H H 9.017 . . 255 . 50 ALA HA H 5.209 . . 256 . 50 ALA HB H 1.528 . . 257 . 51 ILE H H 9.301 . . 258 . 51 ILE HA H 5.293 . . 259 . 51 ILE HB H 1.724 . . 260 . 51 ILE HG2 H 0.993 . . 261 . 52 ASN H H 8.268 . . 262 . 52 ASN HA H 5.328 . . 263 . 52 ASN HB2 H 3.366 . . 264 . 52 ASN HB3 H 2.841 . . 265 . 53 TRP H H 8.791 . . 266 . 53 TRP HA H 3.938 . . 267 . 53 TRP HB2 H 3.230 . . 268 . 53 TRP HB3 H 3.051 . . 269 . 53 TRP HD1 H 7.226 . . 270 . 53 TRP HE1 H 10.080 . . 271 . 56 ALA H H 8.481 . . 272 . 56 ALA HA H 4.190 . . 273 . 56 ALA HB H 1.447 . . 274 . 57 ARG H H 8.246 . . 275 . 57 ARG HA H 4.658 . . 276 . 57 ARG HB2 H 1.586 . . 277 . 57 ARG HB3 H 1.586 . . 278 . 58 THR H H 8.165 . . 279 . 58 THR HA H 5.171 . . 280 . 58 THR HB H 3.833 . . 281 . 58 THR HG2 H 1.171 . . 282 . 59 TYR H H 8.308 . . 283 . 59 TYR HA H 4.718 . . 284 . 59 TYR HB2 H 3.013 . . 285 . 59 TYR HB3 H 2.525 . . 286 . 59 TYR HE1 H 6.616 . . 287 . 59 TYR HH H 6.833 . . 288 . 60 TYR H H 7.622 . . 289 . 60 TYR HA H 4.813 . . 290 . 60 TYR HB2 H 2.820 . . 291 . 60 TYR HB3 H 2.334 . . 292 . 60 TYR HE1 H 6.737 . . 293 . 60 TYR HH H 7.038 . . 294 . 61 ALA H H 8.111 . . 295 . 61 ALA HA H 4.330 . . 296 . 61 ALA HB H 1.664 . . 297 . 62 SER H H 9.076 . . 298 . 62 SER HA H 3.988 . . 299 . 62 SER HB2 H 3.262 . . 300 . 62 SER HB3 H 3.125 . . 301 . 63 SER H H 8.089 . . 302 . 63 SER HA H 4.227 . . 303 . 63 SER HB2 H 3.853 . . 304 . 63 SER HB3 H 3.853 . . 305 . 64 VAL H H 7.304 . . 306 . 64 VAL HA H 4.127 . . 307 . 64 VAL HB H 0.960 . . 308 . 64 VAL HG1 H 0.274 . . 309 . 64 VAL HG2 H 0.274 . . 310 . 65 ARG H H 7.199 . . 311 . 65 ARG HA H 3.648 . . 312 . 65 ARG HB2 H 1.764 . . 313 . 65 ARG HB3 H 1.734 . . 314 . 65 ARG HG2 H 1.580 . . 315 . 65 ARG HG3 H 1.580 . . 316 . 65 ARG HD2 H 3.210 . . 317 . 65 ARG HD3 H 3.210 . . 318 . 65 ARG HE H 7.124 . . 319 . 66 GLY H H 9.201 . . 320 . 66 GLY HA2 H 4.292 . . 321 . 66 GLY HA3 H 3.534 . . 322 . 67 ARG H H 7.710 . . 323 . 67 ARG HA H 4.604 . . 324 . 67 ARG HB2 H 1.622 . . 325 . 67 ARG HB3 H 1.622 . . 326 . 67 ARG HG2 H 1.482 . . 327 . 67 ARG HG3 H 1.407 . . 328 . 67 ARG HD2 H 3.325 . . 329 . 67 ARG HD3 H 3.325 . . 330 . 67 ARG HE H 6.791 . . 331 . 68 PHE H H 7.619 . . 332 . 68 PHE HA H 6.116 . . 333 . 68 PHE HB2 H 2.955 . . 334 . 68 PHE HB3 H 2.955 . . 335 . 68 PHE HZ H 7.092 . . 336 . 68 PHE HE2 H 7.045 . . 337 . 68 PHE HD2 H 7.304 . . 338 . 69 THR H H 8.890 . . 339 . 69 THR HA H 5.143 . . 340 . 69 THR HB H 3.887 . . 341 . 69 THR HG2 H 1.198 . . 342 . 70 ILE H H 9.450 . . 343 . 70 ILE HA H 5.751 . . 344 . 70 ILE HB H 1.610 . . 345 . 70 ILE HG12 H 1.172 . . 346 . 70 ILE HG2 H 1.010 . . 347 . 70 ILE HD1 H 0.745 . . 348 . 71 SER H H 8.555 . . 349 . 71 SER HA H 4.687 . . 350 . 71 SER HB2 H 3.933 . . 351 . 71 SER HB3 H 3.933 . . 352 . 72 ARG H H 9.368 . . 353 . 72 ARG HA H 5.346 . . 354 . 73 ASP H H 8.842 . . 355 . 73 ASP HA H 4.941 . . 356 . 73 ASP HB2 H 3.076 . . 357 . 73 ASP HB3 H 2.672 . . 358 . 74 ASN H H 9.182 . . 359 . 74 ASN HA H 4.609 . . 360 . 74 ASN HB2 H 2.785 . . 361 . 74 ASN HB3 H 2.692 . . 362 . 74 ASN HD21 H 7.214 . . 363 . 74 ASN HD22 H 6.514 . . 364 . 75 ALA H H 8.504 . . 365 . 75 ALA HA H 4.330 . . 366 . 75 ALA HB H 1.579 . . 367 . 76 LYS H H 7.407 . . 368 . 76 LYS HA H 4.387 . . 369 . 76 LYS HB2 H 1.510 . . 370 . 76 LYS HB3 H 1.510 . . 371 . 77 LYS H H 8.089 . . 372 . 77 LYS HA H 4.113 . . 373 . 78 THR H H 7.712 . . 374 . 78 THR HA H 5.531 . . 375 . 78 THR HB H 3.479 . . 376 . 78 THR HG2 H 0.613 . . 377 . 79 VAL H H 8.893 . . 378 . 79 VAL HA H 5.060 . . 379 . 79 VAL HB H 2.332 . . 380 . 79 VAL HG1 H 1.145 . . 381 . 79 VAL HG2 H 0.985 . . 382 . 80 TYR H H 9.188 . . 383 . 80 TYR HA H 5.685 . . 384 . 80 TYR HB2 H 2.885 . . 385 . 80 TYR HB3 H 2.759 . . 386 . 80 TYR HD1 H 6.972 . . 387 . 80 TYR HE1 H 6.705 . . 388 . 81 LEU H H 8.876 . . 389 . 81 LEU HA H 4.808 . . 390 . 81 LEU HB2 H 0.876 . . 391 . 81 LEU HB3 H 0.876 . . 392 . 81 LEU HG H 0.630 . . 393 . 81 LEU HD1 H 0.289 . . 394 . 81 LEU HD2 H -0.356 . . 395 . 82 GLN H H 9.057 . . 396 . 82 GLN HA H 4.254 . . 397 . 82 GLN HB2 H 2.073 . . 398 . 82 GLN HB3 H 1.923 . . 399 . 82 GLN HG2 H 2.409 . . 400 . 82 GLN HG3 H 2.409 . . 401 . 82 GLN HE21 H 7.055 . . 402 . 82 GLN HE22 H 6.937 . . 403 . 83 MET H H 8.870 . . 404 . 83 MET HA H 3.967 . . 405 . 83 MET HB2 H 1.777 . . 406 . 83 MET HB3 H 1.035 . . 407 . 83 MET HG2 H 1.510 . . 408 . 83 MET HG3 H 0.113 . . 409 . 83 MET HE H 1.777 . . 410 . 84 ASN H H 7.636 . . 411 . 84 ASN HA H 5.164 . . 412 . 84 ASN HB2 H 3.164 . . 413 . 84 ASN HB3 H 2.808 . . 414 . 84 ASN HD21 H 7.408 . . 415 . 84 ASN HD22 H 6.818 . . 416 . 85 SER H H 8.609 . . 417 . 85 SER HA H 4.074 . . 418 . 85 SER HB2 H 3.676 . . 419 . 85 SER HB3 H 3.676 . . 420 . 86 LEU H H 8.128 . . 421 . 86 LEU HA H 3.979 . . 422 . 86 LEU HB2 H 1.453 . . 423 . 86 LEU HB3 H 1.314 . . 424 . 86 LEU HG H 0.919 . . 425 . 86 LEU HD1 H 0.555 . . 426 . 86 LEU HD2 H 0.555 . . 427 . 87 LYS H H 9.645 . . 428 . 87 LYS HA H 4.897 . . 429 . 87 LYS HB2 H 2.140 . . 430 . 87 LYS HB3 H 2.140 . . 431 . 87 LYS HG2 H 1.616 . . 432 . 87 LYS HG3 H 1.616 . . 433 . 87 LYS HD2 H 1.509 . . 434 . 87 LYS HD3 H 1.509 . . 435 . 88 PRO HA H 3.864 . . 436 . 88 PRO HB2 H 2.147 . . 437 . 88 PRO HB3 H 1.962 . . 438 . 88 PRO HG2 H 2.296 . . 439 . 88 PRO HG3 H 2.296 . . 440 . 88 PRO HD2 H 3.652 . . 441 . 88 PRO HD3 H 3.652 . . 442 . 89 GLU H H 9.291 . . 443 . 89 GLU HA H 4.345 . . 444 . 89 GLU HB2 H 2.098 . . 445 . 89 GLU HB3 H 2.098 . . 446 . 89 GLU HG2 H 2.227 . . 447 . 89 GLU HG3 H 2.227 . . 448 . 90 ASP H H 8.752 . . 449 . 90 ASP HA H 4.830 . . 450 . 90 ASP HB2 H 3.124 . . 451 . 90 ASP HB3 H 2.832 . . 452 . 91 THR H H 7.936 . . 453 . 91 THR HA H 4.457 . . 454 . 91 THR HB H 4.356 . . 455 . 91 THR HG2 H 1.545 . . 456 . 91 THR HG1 H 5.886 . . 457 . 92 ALA H H 9.189 . . 458 . 92 ALA HA H 4.487 . . 459 . 92 ALA HB H 1.148 . . 460 . 93 VAL H H 7.537 . . 461 . 93 VAL HA H 4.465 . . 462 . 93 VAL HB H 2.000 . . 463 . 93 VAL HG1 H 1.040 . . 464 . 93 VAL HG2 H 0.873 . . 465 . 94 TYR H H 9.766 . . 466 . 94 TYR HA H 5.433 . . 467 . 94 TYR HB2 H 3.098 . . 468 . 94 TYR HB3 H 2.844 . . 469 . 94 TYR HD1 H 7.046 . . 470 . 94 TYR HD2 H 10.499 . . 471 . 94 TYR HH H 6.842 . . 472 . 95 THR H H 9.375 . . 473 . 95 THR HA H 5.201 . . 474 . 95 THR HB H 3.709 . . 475 . 95 THR HG2 H 1.323 . . 476 . 96 CYS H H 10.178 . . 477 . 96 CYS HB2 H 2.199 . . 478 . 96 CYS HB3 H 2.199 . . 479 . 97 GLY H H 8.593 . . 480 . 97 GLY HA2 H 4.880 . . 481 . 97 GLY HA3 H 4.880 . . 482 . 98 ALA H H 8.142 . . 483 . 98 ALA HA H 5.525 . . 484 . 98 ALA HB H 1.228 . . 485 . 99 GLY H H 7.858 . . 486 . 99 GLY HA2 H 4.032 . . 487 . 99 GLY HA3 H 4.032 . . 488 . 100 GLU H H 7.864 . . 489 . 100 GLU HA H 4.580 . . 490 . 100 GLU HB2 H 1.891 . . 491 . 100 GLU HB3 H 1.891 . . 492 . 100 GLU HG2 H 2.132 . . 493 . 100 GLU HG3 H 2.132 . . 494 . 101 GLY H H 8.980 . . 495 . 101 GLY HA2 H 3.799 . . 496 . 101 GLY HA3 H 3.799 . . 497 . 102 GLY H H 8.407 . . 498 . 102 GLY HA2 H 4.153 . . 499 . 102 GLY HA3 H 3.278 . . 500 . 103 THR H H 7.236 . . 501 . 103 THR HA H 4.314 . . 502 . 103 THR HB H 4.083 . . 503 . 103 THR HG2 H 1.123 . . 504 . 104 TRP H H 8.350 . . 505 . 104 TRP HA H 4.370 . . 506 . 104 TRP HB2 H 2.992 . . 507 . 104 TRP HB3 H 2.434 . . 508 . 104 TRP HD1 H 7.259 . . 509 . 104 TRP HE3 H 7.240 . . 510 . 104 TRP HE1 H 10.132 . . 511 . 104 TRP HZ3 H 6.557 . . 512 . 104 TRP HZ2 H 6.814 . . 513 . 104 TRP HH2 H 6.670 . . 514 . 105 ASP H H 8.562 . . 515 . 105 ASP HA H 4.875 . . 516 . 105 ASP HB2 H 2.875 . . 517 . 105 ASP HB3 H 2.533 . . 518 . 106 SER H H 7.506 . . 519 . 106 SER HA H 4.788 . . 520 . 106 SER HB2 H 3.692 . . 521 . 106 SER HB3 H 3.409 . . 522 . 107 TRP H H 8.382 . . 523 . 107 TRP HA H 5.339 . . 524 . 107 TRP HB2 H 3.289 . . 525 . 107 TRP HB3 H 2.867 . . 526 . 107 TRP HD1 H 6.909 . . 527 . 107 TRP HE3 H 7.219 . . 528 . 107 TRP HE1 H 9.171 . . 529 . 107 TRP HZ3 H 5.658 . . 530 . 107 TRP HZ2 H 7.037 . . 531 . 107 TRP HH2 H 5.617 . . 532 . 108 GLY H H 8.838 . . 533 . 108 GLY HA2 H 4.417 . . 534 . 108 GLY HA3 H 4.417 . . 535 . 109 GLN H H 9.248 . . 536 . 109 GLN HA H 4.437 . . 537 . 109 GLN HB2 H 2.361 . . 538 . 109 GLN HB3 H 2.265 . . 539 . 109 GLN HG2 H 2.629 . . 540 . 109 GLN HG3 H 2.629 . . 541 . 109 GLN HE21 H 7.738 . . 542 . 109 GLN HE22 H 7.067 . . 543 . 110 GLY H H 9.101 . . 544 . 110 GLY HA2 H 4.193 . . 545 . 110 GLY HA3 H 4.087 . . 546 . 111 THR H H 9.327 . . 547 . 111 THR HA H 4.834 . . 548 . 111 THR HB H 4.062 . . 549 . 111 THR HG2 H 1.301 . . 550 . 112 GLN H H 8.764 . . 551 . 112 GLN HA H 4.514 . . 552 . 112 GLN HB2 H 2.163 . . 553 . 112 GLN HB3 H 2.102 . . 554 . 112 GLN HG2 H 2.364 . . 555 . 112 GLN HG3 H 2.364 . . 556 . 112 GLN HE21 H 6.982 . . 557 . 112 GLN HE22 H 6.730 . . 558 . 113 VAL H H 8.852 . . 559 . 113 VAL HA H 4.611 . . 560 . 113 VAL HB H 2.384 . . 561 . 113 VAL HG1 H 0.632 . . 562 . 113 VAL HG2 H 0.632 . . 563 . 114 THR H H 8.599 . . 564 . 114 THR HA H 4.645 . . 565 . 114 THR HB H 3.907 . . 566 . 114 THR HG2 H 1.150 . . 567 . 115 VAL H H 8.449 . . 568 . 115 VAL HA H 4.899 . . 569 . 115 VAL HB H 1.917 . . 570 . 115 VAL HG1 H 0.663 . . 571 . 115 VAL HG2 H 0.464 . . 572 . 116 SER H H 8.706 . . 573 . 116 SER HA H 4.561 . . 574 . 116 SER HB2 H 3.907 . . 575 . 116 SER HB3 H 3.778 . . 576 . 117 SER H H 8.136 . . 577 . 117 SER HA H 4.337 . . 578 . 117 SER HB2 H 3.868 . . 579 . 117 SER HB3 H 3.868 . . stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name H14 _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 2 VAL H 2 VAL HA 10.2 . . . 2 3JHNHA 3 GLN H 3 GLN HA 10.5 . . . 3 3JHNHA 4 LEU H 4 LEU HA 9.6 . . . 4 3JHNHA 5 GLN H 5 GLN HA 7.8 . . . 5 3JHNHA 7 SER H 7 SER HA 10.3 . . . 6 3JHNHA 11 LEU H 11 LEU HA 10.3 . . . 7 3JHNHA 12 VAL H 12 VAL HA 9.3 . . . 8 3JHNHA 13 GLN H 13 GLN HA 8.3 . . . 9 3JHNHA 14 ALA H 14 ALA HA 7.3 . . . 10 3JHNHA 17 SER H 17 SER HA 10.4 . . . 11 3JHNHA 18 LEU H 18 LEU HA 6.6 . . . 12 3JHNHA 20 LEU H 20 LEU HA 10.4 . . . 13 3JHNHA 21 SER H 21 SER HA 10.0 . . . 14 3JHNHA 23 ALA H 23 ALA HA 3.8 . . . 15 3JHNHA 24 ALA H 24 ALA HA 12.1 . . . 16 3JHNHA 25 SER H 25 SER HA 10.1 . . . 17 3JHNHA 27 ARG H 27 ARG HA 11.3 . . . 18 3JHNHA 28 THR H 28 THR HA 10.3 . . . 19 3JHNHA 30 SER H 30 SER HA 9.2 . . . 20 3JHNHA 32 TYR H 32 TYR HA 10.0 . . . 21 3JHNHA 34 MET H 34 MET HA 10.1 . . . 22 3JHNHA 36 TRP H 36 TRP HA 10.8 . . . 23 3JHNHA 37 PHE H 37 PHE HA 11.4 . . . 24 3JHNHA 38 ARG H 38 ARG HA 10.4 . . . 25 3JHNHA 39 GLN H 39 GLN HA 9.7 . . . 26 3JHNHA 44 GLU H 44 GLU HA 9.7 . . . 27 3JHNHA 45 ARG H 45 ARG HA 8.5 . . . 28 3JHNHA 46 GLU H 46 GLU HA 10.7 . . . 29 3JHNHA 48 VAL H 48 VAL HA 10.6 . . . 30 3JHNHA 49 ALA H 49 ALA HA 9.5 . . . 31 3JHNHA 50 ALA H 50 ALA HA 9.4 . . . 32 3JHNHA 52 ASN H 52 ASN HA 10.9 . . . 33 3JHNHA 53 TRP H 53 TRP HA 10.7 . . . 34 3JHNHA 59 TYR H 59 TYR HA 11.8 . . . 35 3JHNHA 64 VAL H 64 VAL HA 10.4 . . . 36 3JHNHA 70 ILE H 70 ILE HA 11.3 . . . 37 3JHNHA 74 ASN H 74 ASN HA 9.6 . . . 38 3JHNHA 75 ALA H 75 ALA HA 11.2 . . . 39 3JHNHA 80 TYR H 80 TYR HA 11.2 . . . 40 3JHNHA 92 ALA H 92 ALA HA 8.7 . . . 41 3JHNHA 93 VAL H 93 VAL HA 11.4 . . . 42 3JHNHA 94 TYR H 94 TYR HA 11.5 . . . 43 3JHNHA 95 THR H 95 THR HA 9.6 . . . 44 3JHNHA 113 VAL H 113 VAL HA 9.6 . . . 45 3JHNHA 114 THR H 114 THR HA 10.2 . . . 46 3JHNHA 116 SER H 116 SER HA 10.4 . . . stop_ save_