data_7221 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Amide chemical shifts of free and hyaluronan-bound Link_TSG6 at a range of pH values ; _BMRB_accession_number 7221 _BMRB_flat_file_name bmr7221.str _Entry_type original _Submission_date 2006-07-12 _Accession_date 2006-07-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Amide chemical shifts of free and hyaluronan-bound Link_TSG6 at a range of pH values' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Blundell Charles D. . 2 Day Anthony J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 18 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 750 "15N chemical shifts" 571 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'complete entry citation' 2007-03-05 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6392 'Link_TSG6 free form' 6393 'Complex form with HA octasaccharide' 7222 'Link_TSG6 free form' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Determining the molecular basis for the pH-dependent interaction between the Link module of human TSG-6 and hyaluronan' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17307731 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Blundell Charles D. . 2 Mahoney David J. . 3 Cordell Martin R. . 4 Almond Andrew . . 5 Kahmann Jan D. . 6 Perczel Andras . . 7 Taylor Jon D. . 8 Campbell Iain D. . 9 Day Anthony J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 282 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12976 _Page_last 12988 _Year 2007 _Details . loop_ _Keyword TSG-6 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Link_TSG6 with and without hyaluronan octasaccharides' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Link_TSG6 $Link_TSG6 'hyaluronan octasaccharide' $entity_HA8 stop_ _System_molecular_weight 14500 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function arthritis inflammation stop_ _Database_query_date . _Details ; Link_TSG6 with and without hyaluronan octasaccharides The hyaluronan octasaccharide has not been assigned, nor its structure within the complex determined to date. It is best to note its structure as : D-GlcA-B1-3-D-GlcNAc-B1-4-D-GlcA-B1-3-D-GlcNAc-B1-4-D-GlcA-B1-3-D-GlcNAc-B1- 4-D-GlcA-B1-3-D-GlcNAc-OH ; save_ ######################## # Monomeric polymers # ######################## save_Link_TSG6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Link_TSG6 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details ; C47-C68 C23-C92 ; ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; GVYHREARSGKYKLTYAEAK AVCEFEGGHLATYKQLEAAR KIGFHVCAAGWMAKGRVGYP IVKPGPNCGFGKTGIIDYGI RLNRSERWDAYCYNPHAK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 TYR 4 HIS 5 ARG 6 GLU 7 ALA 8 ARG 9 SER 10 GLY 11 LYS 12 TYR 13 LYS 14 LEU 15 THR 16 TYR 17 ALA 18 GLU 19 ALA 20 LYS 21 ALA 22 VAL 23 CYS 24 GLU 25 PHE 26 GLU 27 GLY 28 GLY 29 HIS 30 LEU 31 ALA 32 THR 33 TYR 34 LYS 35 GLN 36 LEU 37 GLU 38 ALA 39 ALA 40 ARG 41 LYS 42 ILE 43 GLY 44 PHE 45 HIS 46 VAL 47 CYS 48 ALA 49 ALA 50 GLY 51 TRP 52 MET 53 ALA 54 LYS 55 GLY 56 ARG 57 VAL 58 GLY 59 TYR 60 PRO 61 ILE 62 VAL 63 LYS 64 PRO 65 GLY 66 PRO 67 ASN 68 CYS 69 GLY 70 PHE 71 GLY 72 LYS 73 THR 74 GLY 75 ILE 76 ILE 77 ASP 78 TYR 79 GLY 80 ILE 81 ARG 82 LEU 83 ASN 84 ARG 85 SER 86 GLU 87 ARG 88 TRP 89 ASP 90 ALA 91 TYR 92 CYS 93 TYR 94 ASN 95 PRO 96 HIS 97 ALA 98 LYS 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 BMRB 6392 Link_TSG6 100.00 98 100.00 100.00 7.62e-65 BMRB 6393 "human TSG-6" 100.00 98 100.00 100.00 7.62e-65 BMRB 7222 Link_TSG6 100.00 98 100.00 100.00 7.62e-65 PDB 1O7B "Refined Solution Structure Of The Human Tsg-6 Link Module" 100.00 98 100.00 100.00 7.62e-65 PDB 1O7C "Solution Structure Of The Human Tsg-6 Link Module In The Presence Of A Hyaluronan Octasaccharide" 100.00 98 100.00 100.00 7.62e-65 PDB 2PF5 "Crystal Structure Of The Human Tsg-6 Link Module" 100.00 98 100.00 100.00 7.62e-65 DBJ BAE24204 "unnamed protein product [Mus musculus]" 100.00 275 96.94 98.98 2.36e-61 DBJ BAJ20799 "tumor necrosis factor, alpha-induced protein 6 [synthetic construct]" 100.00 277 100.00 100.00 8.65e-64 EMBL CAD12353 "TSG-6 protein [Homo sapiens]" 100.00 277 100.00 100.00 8.65e-64 EMBL CAD13434 "TSG-6 protein [Homo sapiens]" 100.00 277 100.00 100.00 9.33e-64 EMBL CAH74219 "tumor necrosis factor-stimulated protein TSG-6 precursor [Bos taurus]" 100.00 280 98.98 100.00 3.97e-63 GB AAA03342 "secreted hyaluronate binding protein [Oryctolagus cuniculus]" 100.00 276 97.96 97.96 1.96e-61 GB AAB00792 "adhesion receptor CD44 [Homo sapiens]" 100.00 277 97.96 97.96 1.81e-61 GB AAC53527 "TNF-stimulated gene 6 protein [Mus musculus]" 100.00 275 96.94 98.98 2.36e-61 GB AAH21155 "Tnfaip6 protein [Mus musculus]" 100.00 275 96.94 98.98 2.36e-61 GB AAH30205 "Tumor necrosis factor, alpha-induced protein 6 [Homo sapiens]" 100.00 277 100.00 100.00 8.65e-64 REF NP_001007814 "tumor necrosis factor-inducible gene 6 protein precursor [Bos taurus]" 100.00 280 98.98 100.00 3.97e-63 REF NP_001075375 "tumor necrosis factor alpha-induced protein 6 precursor [Equus caballus]" 100.00 277 98.98 100.00 4.20e-63 REF NP_001075780 "tumor necrosis factor-inducible gene 6 protein precursor [Oryctolagus cuniculus]" 100.00 276 97.96 97.96 1.96e-61 REF NP_001252869 "tumor necrosis factor-inducible gene 6 protein precursor [Macaca mulatta]" 100.00 277 97.96 100.00 3.38e-63 REF NP_009046 "tumor necrosis factor-inducible gene 6 protein precursor [Homo sapiens]" 100.00 277 100.00 100.00 8.65e-64 SP O08859 "RecName: Full=Tumor necrosis factor-inducible gene 6 protein; AltName: Full=TNF-stimulated gene 6 protein; Short=TSG-6; AltName" 100.00 275 96.94 98.98 2.36e-61 SP P98065 "RecName: Full=Tumor necrosis factor-inducible gene 6 protein; AltName: Full=Hyaluronate-binding protein PS4; AltName: Full=TNF-" 100.00 276 97.96 97.96 1.96e-61 SP P98066 "RecName: Full=Tumor necrosis factor-inducible gene 6 protein; AltName: Full=Hyaluronate-binding protein; AltName: Full=TNF-stim" 100.00 277 100.00 100.00 8.65e-64 TPG DAA32671 "TPA: tumor necrosis factor, alpha-induced protein 6 [Bos taurus]" 100.00 280 98.98 100.00 3.97e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Link_TSG6 Human 9606 Eukaryota Metazoa Homo sapiens $entity_HA8 Human 9606 Eukaryota Metazoa Homo sapiens 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 $Link_TSG6 'recombinant technology' bacteria . . . . $entity_HA8 'Purified from the natural source' man . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1mM 15N-labelled Link_TSG6 with and without 1mM HA octasaccharide present' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Link_TSG6 1 mM [U-15N] $entity_HA8 1 mM . H2O 90 % . D2O 10 % . 'sodium azide' 0.02 %(w/v) . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz _Saveframe_category NMR_spectrometer _Manufacturer GE _Model Omega _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_(example)_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC_(example) _Sample_label $sample_1 save_ save_1H15N_HSQC_(example) _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC (example)' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.25 0.07 pH temperature 298 0.5 K stop_ save_ save_conditions_2 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 0.07 pH temperature 298 0.5 K stop_ save_ save_conditions_3 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.75 0.07 pH temperature 298 0.5 K stop_ save_ save_conditions_4 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 0.07 pH temperature 298 0.5 K stop_ save_ save_conditions_5 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.25 0.07 pH temperature 298 0.5 K stop_ save_ save_conditions_6 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 0.07 pH temperature 298 0.5 K stop_ save_ save_conditions_7 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.75 0.07 pH temperature 298 0.5 K stop_ save_ save_conditions_8 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.07 pH temperature 298 0.5 K stop_ save_ save_conditions_9 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.25 0.07 pH temperature 298 0.5 K stop_ save_ save_conditions_10 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.07 pH temperature 298 0.5 K stop_ save_ save_conditions_11 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.75 0.07 pH temperature 298 0.5 K stop_ save_ save_conditions_12 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.07 pH temperature 298 0.5 K stop_ save_ save_conditions_13 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.25 0.07 pH temperature 298 0.5 K stop_ save_ save_conditions_14 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.07 pH temperature 298 0.5 K stop_ save_ save_conditions_15 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.75 0.07 pH temperature 298 0.5 K stop_ save_ save_conditions_16 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.07 pH temperature 298 0.5 K stop_ save_ save_conditions_17 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.25 0.07 pH temperature 298 0.5 K stop_ save_ save_conditions_18 _Saveframe_category sample_conditions _Details 'samples made up in 10% D2O, 0.02 % (w/v) sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 0.07 pH temperature 298 0.5 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL H H 8.523 0.02 1 2 2 2 VAL N N 122.827 0.002 1 3 3 3 TYR H H 8.764 0.02 1 4 3 3 TYR N N 120.229 0.002 1 5 4 4 HIS H H 9.473 0.02 1 6 4 4 HIS N N 121.934 0.002 1 7 5 5 ARG H H 8.816 0.02 1 8 5 5 ARG HE H 8.370 0.02 1 9 6 6 GLU H H 8.277 0.02 1 10 7 7 ALA H H 8.620 0.02 1 11 7 7 ALA N N 123.254 0.002 1 12 10 10 GLY N N 109.217 0.002 1 13 11 11 LYS H H 8.159 0.02 1 14 12 12 TYR H H 9.728 0.02 1 15 12 12 TYR N N 122.484 0.002 1 16 13 13 LYS H H 8.414 0.02 1 17 14 14 LEU H H 9.472 0.02 1 18 14 14 LEU N N 122.545 0.002 1 19 15 15 THR H H 8.281 0.02 1 20 15 15 THR N N 115.362 0.002 1 21 18 18 GLU N N 117.097 0.002 1 22 20 20 LYS H H 8.165 0.02 1 23 21 21 ALA H H 7.361 0.02 1 24 21 21 ALA N N 118.187 0.002 1 25 25 25 PHE H H 8.840 0.02 1 26 27 27 GLY H H 7.816 0.02 1 27 28 28 GLY H H 7.707 0.02 1 28 28 28 GLY N N 108.717 0.002 1 29 29 29 HIS H H 8.463 0.02 1 30 29 29 HIS N N 115.720 0.002 1 31 30 30 LEU H H 9.399 0.02 1 32 30 30 LEU N N 124.226 0.002 1 33 34 34 LYS N N 116.968 0.002 1 34 35 35 GLN HE21 H 6.728 0.02 1 35 35 35 GLN HE22 H 5.320 0.02 1 36 35 35 GLN NE2 N 107.261 0.002 1 37 37 37 GLU N N 119.883 0.002 1 38 38 38 ALA N N 121.758 0.002 1 39 39 39 ALA H H 7.635 0.02 1 40 40 40 ARG H H 8.700 0.02 1 41 40 40 ARG HE H 9.150 0.02 1 42 40 40 ARG N N 123.742 0.002 1 43 42 42 ILE H H 7.289 0.02 1 44 44 44 PHE H H 8.108 0.02 1 45 47 47 CYS H H 8.663 0.02 1 46 47 47 CYS N N 127.510 0.002 1 47 48 48 ALA N N 120.607 0.002 1 48 49 49 ALA H H 8.452 0.02 1 49 49 49 ALA N N 130.949 0.002 1 50 50 50 GLY H H 8.769 0.02 1 51 52 52 MET H H 9.141 0.02 1 52 52 52 MET N N 119.027 0.002 1 53 54 54 LYS H H 8.848 0.02 1 54 56 56 ARG HE H 7.876 0.02 1 55 69 69 GLY N N 113.465 0.002 1 56 70 70 PHE N N 112.375 0.002 1 57 71 71 GLY H H 7.479 0.02 1 58 72 72 LYS H H 7.041 0.02 1 59 74 74 GLY N N 108.973 0.002 1 60 77 77 ASP H H 8.133 0.02 1 61 81 81 ARG HE H 9.792 0.02 1 62 90 90 ALA N N 120.912 0.002 1 63 91 91 TYR N N 118.590 0.002 1 64 94 94 ASN HD21 H 7.408 0.02 1 65 94 94 ASN HD22 H 6.902 0.02 1 66 94 94 ASN N N 124.785 0.002 1 67 94 94 ASN ND2 N 113.627 0.002 1 68 96 96 HIS H H 8.381 0.02 1 69 96 96 HIS N N 116.073 0.002 1 70 97 97 ALA H H 7.561 0.02 1 71 98 98 LYS H H 8.130 0.02 1 72 98 98 LYS N N 125.980 0.002 1 stop_ save_ save_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_2 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL H H 8.523 0.02 1 2 2 2 VAL N N 122.900 0.002 1 3 3 3 TYR H H 8.760 0.02 1 4 3 3 TYR N N 120.229 0.002 1 5 4 4 HIS H H 9.471 0.02 1 6 4 4 HIS N N 121.934 0.002 1 7 5 5 ARG H H 8.822 0.02 1 8 5 5 ARG HE H 8.370 0.02 1 9 6 6 GLU H H 8.282 0.02 1 10 7 7 ALA H H 8.638 0.02 1 11 7 7 ALA N N 123.278 0.002 1 12 10 10 GLY N N 109.241 0.002 1 13 11 11 LYS H H 8.145 0.02 1 14 12 12 TYR H H 9.743 0.02 1 15 12 12 TYR N N 122.547 0.002 1 16 13 13 LYS H H 8.410 0.02 1 17 14 14 LEU H H 9.488 0.02 1 18 14 14 LEU N N 122.661 0.002 1 19 15 15 THR H H 8.351 0.02 1 20 15 15 THR N N 115.439 0.002 1 21 18 18 GLU N N 117.164 0.002 1 22 20 20 LYS H H 8.197 0.02 1 23 21 21 ALA H H 7.382 0.02 1 24 21 21 ALA N N 118.048 0.002 1 25 25 25 PHE H H 8.840 0.02 1 26 27 27 GLY H H 7.796 0.02 1 27 28 28 GLY H H 7.726 0.02 1 28 28 28 GLY N N 108.912 0.002 1 29 29 29 HIS H H 8.463 0.02 1 30 29 29 HIS N N 115.720 0.002 1 31 30 30 LEU H H 9.399 0.02 1 32 30 30 LEU N N 124.197 0.002 1 33 34 34 LYS N N 116.779 0.002 1 34 35 35 GLN HE21 H 5.320 0.02 1 35 35 35 GLN HE22 H 6.733 0.02 1 36 35 35 GLN NE2 N 107.253 0.002 1 37 37 37 GLU N N 120.066 0.002 1 38 38 38 ALA N N 121.658 0.002 1 39 39 39 ALA H H 7.614 0.02 1 40 40 40 ARG H H 9.150 0.02 1 41 40 40 ARG HE H 8.727 0.02 1 42 40 40 ARG N N 123.983 0.002 1 43 42 42 ILE H H 7.295 0.02 1 44 44 44 PHE H H 8.103 0.02 1 45 47 47 CYS H H 8.663 0.02 1 46 47 47 CYS N N 127.522 0.002 1 47 48 48 ALA N N 120.595 0.002 1 48 49 49 ALA H H 8.435 0.02 1 49 49 49 ALA N N 130.913 0.002 1 50 50 50 GLY H H 8.766 0.02 1 51 52 52 MET H H 9.148 0.02 1 52 52 52 MET N N 119.017 0.002 1 53 54 54 LYS H H 8.863 0.02 1 54 56 56 ARG HE H 7.895 0.02 1 55 69 69 GLY N N 113.465 0.002 1 56 70 70 PHE N N 112.145 0.002 1 57 71 71 GLY H H 7.457 0.02 1 58 72 72 LYS H H 7.028 0.02 1 59 74 74 GLY N N 109.048 0.002 1 60 77 77 ASP H H 8.098 0.02 1 61 81 81 ARG HE H 9.792 0.02 1 62 90 90 ALA N N 120.969 0.002 1 63 91 91 TYR N N 118.569 0.002 1 64 94 94 ASN HD21 H 7.408 0.02 1 65 94 94 ASN HD22 H 6.917 0.02 1 66 94 94 ASN N N 24.785 0.002 1 67 94 94 ASN ND2 N 113.627 0.002 1 68 96 96 HIS H H 8.395 0.02 1 69 96 96 HIS N N 115.992 0.002 1 70 97 97 ALA H H 7.525 0.02 1 71 98 98 LYS H H 8.105 0.02 1 72 98 98 LYS N N 126.414 0.002 1 stop_ save_ save_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_3 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL N N 122.900 0.002 1 2 2 2 VAL H H 8.523 0.02 1 3 3 3 TYR N N 120.229 0.002 1 4 3 3 TYR H H 8.752 0.02 1 5 4 4 HIS N N 120.934 0.002 1 6 4 4 HIS H H 9.467 0.02 1 7 5 5 ARG H H 8.831 0.02 1 8 5 5 ARG HE H 8.515 0.02 1 9 6 6 GLU H H 8.282 0.02 1 10 7 7 ALA N N 123.368 0.002 1 11 7 7 ALA H H 8.663 0.02 1 12 10 10 GLY N N 109.278 0.002 1 13 11 11 LYS H H 8.134 0.02 1 14 12 12 TYR N N 122.617 0.002 1 15 12 12 TYR H H 9.763 0.02 1 16 13 13 LYS H H 8.417 0.02 1 17 14 14 LEU N N 122.792 0.002 1 18 14 14 LEU H H 9.500 0.02 1 19 15 15 THR N N 115.552 0.002 1 20 15 15 THR H H 8.427 0.02 1 21 18 18 GLU N N 117.289 0.002 1 22 20 20 LYS H H 8.231 0.02 1 23 21 21 ALA N N 117.919 0.002 1 24 21 21 ALA H H 7.401 0.02 1 25 25 25 PHE H H 8.859 0.02 1 26 27 27 GLY H H 7.774 0.02 1 27 28 28 GLY N N 109.095 0.002 1 28 28 28 GLY H H 7.742 0.02 1 29 29 29 HIS N N 115.720 0.002 1 30 29 29 HIS H H 8.463 0.02 1 31 30 30 LEU N N 124.171 0.002 1 32 30 30 LEU H H 9.399 0.02 1 33 34 34 LYS N N 116.691 0.002 1 34 35 35 GLN NE2 N 107.222 0.002 1 35 35 35 GLN HE21 H 6.733 0.02 1 36 35 35 GLN HE22 H 5.314 0.02 1 37 37 37 GLU N N 120.066 0.002 1 38 38 38 ALA N N 121.558 0.002 1 39 39 39 ALA H H 7.594 0.02 1 40 40 40 ARG N N 124.193 0.002 1 41 40 40 ARG H H 8.754 0.02 1 42 40 40 ARG HE H 9.150 0.02 1 43 42 42 ILE H H 7.299 0.02 1 44 44 44 PHE H H 8.093 0.02 1 45 47 47 CYS N N 127.486 0.002 1 46 47 47 CYS H H 8.663 0.02 1 47 48 48 ALA N N 120.571 0.002 1 48 49 49 ALA N N 130.913 0.002 1 49 49 49 ALA H H 8.418 0.02 1 50 50 50 GLY H H 8.765 0.02 1 51 52 52 MET N N 119.017 0.002 1 52 52 52 MET H H 9.148 0.02 1 53 54 54 LYS H H 8.879 0.02 1 54 56 56 ARG HE H 7.913 0.02 1 55 69 69 GLY N N 113.671 0.002 1 56 70 70 PHE N N 111.950 0.002 1 57 71 71 GLY H H 7.433 0.02 1 58 72 72 LYS H H 7.011 0.02 1 59 74 74 GLY N N 109.170 0.002 1 60 77 77 ASP H H 8.059 0.02 1 61 81 81 ARG HE H 9.845 0.02 1 62 90 90 ALA N N 120.983 0.002 1 63 91 91 TYR N N 118.516 0.002 1 64 94 94 ASN N N 124.732 0.002 1 65 94 94 ASN ND2 N 113.627 0.002 1 66 94 94 ASN HD21 H 7.408 0.02 1 67 94 94 ASN HD22 H 6.917 0.02 1 68 96 96 HIS N N 115.962 0.002 1 69 96 96 HIS H H 8.406 0.02 1 70 97 97 ALA H H 7.494 0.02 1 71 98 98 LYS H H 8.087 0.02 1 72 98 98 LYS N N 126.818 0.002 1 stop_ save_ save_chem_shift_list_4 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_4 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL N N 122.900 0.002 1 2 2 2 VAL H H 8.523 0.02 1 3 3 3 TYR N N 120.229 0.002 1 4 3 3 TYR H H 8.756 0.02 1 5 4 4 HIS N N 120.934 0.002 1 6 4 4 HIS H H 9.470 0.02 1 7 5 5 ARG H H 8.841 0.02 1 8 5 5 ARG HE H 8.633 0.02 1 9 6 6 GLU H H 8.287 0.02 1 10 7 7 ALA N N 123.409 0.002 1 11 7 7 ALA H H 8.687 0.02 1 12 10 10 GLY N N 109.363 0.002 1 13 11 11 LYS H H 8.127 0.02 1 14 12 12 TYR N N 122.669 0.002 1 15 12 12 TYR H H 9.783 0.02 1 16 13 13 LYS H H 8.430 0.02 1 17 14 14 LEU N N 122.900 0.002 1 18 14 14 LEU H H 9.511 0.02 1 19 15 15 THR N N 115.729 0.002 1 20 15 15 THR H H 8.534 0.02 1 21 18 18 GLU N N 117.383 0.002 1 22 20 20 LYS H H 8.252 0.02 1 23 21 21 ALA N N 117.833 0.002 1 24 21 21 ALA H H 7.420 0.02 1 25 25 25 PHE H H 8.914 0.02 1 26 27 27 GLY H H 7.764 0.02 1 27 28 28 GLY N N 109.205 0.002 1 28 28 28 GLY H H 7.760 0.02 1 29 29 29 HIS N N 115.718 0.002 1 30 29 29 HIS H H 8.463 0.02 1 31 30 30 LEU N N 124.132 0.002 1 32 30 30 LEU H H 9.399 0.02 1 33 34 34 LYS N N 116.605 0.002 1 34 35 35 GLN NE2 N 107.230 0.002 1 35 35 35 GLN HE21 H 6.733 0.02 1 36 35 35 GLN HE22 H 5.315 0.02 1 37 37 37 GLU N N 120.189 0.002 1 38 38 38 ALA N N 121.502 0.002 1 39 39 39 ALA H H 7.591 0.02 1 40 40 40 ARG N N 124.413 0.002 1 41 40 40 ARG H H 8.776 0.02 1 42 40 40 ARG HE H 9.271 0.02 1 43 42 42 ILE H H 7.308 0.02 1 44 44 44 PHE H H 8.085 0.02 1 45 47 47 CYS N N 127.461 0.002 1 46 47 47 CYS H H 8.663 0.02 1 47 48 48 ALA N N 120.595 0.002 1 48 49 49 ALA N N 130.900 0.002 1 49 49 49 ALA H H 8.406 0.02 1 50 50 50 GLY H H 8.765 0.02 1 51 52 52 MET N N 118.962 0.002 1 52 52 52 MET H H 9.155 0.02 1 53 54 54 LYS H H 8.893 0.02 1 54 56 56 ARG HE H 7.916 0.02 1 55 69 69 GLY N N 113.892 0.002 1 56 70 70 PHE N N 111.821 0.002 1 57 71 71 GLY H H 7.419 0.02 1 58 72 72 LYS H H 7.004 0.02 1 59 74 74 GLY N N 109.275 0.002 1 60 77 77 ASP H H 8.047 0.02 1 61 81 81 ARG HE H 9.889 0.02 1 62 90 90 ALA N N 120.997 0.002 1 63 91 91 TYR N N 118.516 0.002 1 64 94 94 ASN N N 124.743 0.002 1 65 94 94 ASN ND2 N 113.627 0.002 1 66 94 94 ASN HD21 H 7.408 0.02 1 67 94 94 ASN HD22 H 6.928 0.02 1 68 96 96 HIS N N 115.926 0.002 1 69 96 96 HIS H H 8.420 0.02 1 70 97 97 ALA H H 7.475 0.02 1 71 98 98 LYS H H 8.081 0.02 1 72 98 98 LYS N N 127.125 0.002 1 stop_ save_ save_chem_shift_list_5 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_5 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL N N 122.900 0.002 1 2 2 2 VAL H H 8.523 0.02 1 3 3 3 TYR N N 120.229 0.002 1 4 3 3 TYR H H 8.751 0.02 1 5 4 4 HIS N N 120.909 0.002 1 6 4 4 HIS H H 9.459 0.02 1 7 5 5 ARG H H 8.836 0.02 1 8 5 5 ARG HE H 8.663 0.02 1 9 6 6 GLU H H 8.278 0.02 1 10 7 7 ALA N N 123.465 0.002 1 11 7 7 ALA H H 8.708 0.02 1 12 10 10 GLY N N 109.400 0.002 1 13 11 11 LYS H H 8.108 0.02 1 14 12 12 TYR N N 122.728 0.002 1 15 12 12 TYR H H 9.797 0.02 1 16 13 13 LYS H H 8.435 0.02 1 17 14 14 LEU N N 122.991 0.002 1 18 14 14 LEU H H 9.520 0.02 1 19 15 15 THR N N 115.814 0.002 1 20 15 15 THR H H 8.603 0.02 1 21 18 18 GLU N N 117.464 0.002 1 22 20 20 LYS H H 8.278 0.02 1 23 21 21 ALA N N 117.760 0.002 1 24 21 21 ALA H H 7.421 0.02 1 25 25 25 PHE H H 8.942 0.02 1 26 27 27 GLY H H 7.751 0.02 1 27 28 28 GLY N N 109.278 0.002 1 28 28 28 GLY H H 7.769 0.02 1 29 29 29 HIS N N 115.799 0.002 1 30 29 29 HIS H H 8.463 0.02 1 31 30 30 LEU N N 124.144 0.002 1 32 30 30 LEU H H 9.399 0.02 1 33 34 34 LYS N N 116.605 0.002 1 34 35 35 GLN NE2 N 107.179 0.002 1 35 35 35 GLN HE21 H 6.728 0.02 1 36 35 35 GLN HE22 H 5.312 0.02 1 37 37 37 GLU N N 120.376 0.002 1 38 38 38 ALA N N 121.424 0.002 1 39 39 39 ALA H H 7.568 0.02 1 40 40 40 ARG N N 124.547 0.002 1 41 40 40 ARG H H 8.794 0.02 1 42 40 40 ARG HE H 9.366 0.02 1 43 42 42 ILE H H 7.308 0.02 1 44 44 44 PHE H H 8.075 0.02 1 45 47 47 CYS N N 127.425 0.002 1 46 47 47 CYS H H 8.663 0.02 1 47 48 48 ALA N N 120.595 0.002 1 48 49 49 ALA N N 130.852 0.002 1 49 49 49 ALA H H 8.393 0.02 1 50 50 50 GLY H H 8.763 0.02 1 51 52 52 MET N N 118.996 0.002 1 52 52 52 MET H H 9.151 0.02 1 53 54 54 LYS H H 8.898 0.02 1 54 56 56 ARG HE H 7.933 0.02 1 55 69 69 GLY N N 113.994 0.002 1 56 70 70 PHE N N 111.685 0.002 1 57 71 71 GLY H H 7.406 0.02 1 58 72 72 LYS H H 6.990 0.02 1 59 74 74 GLY N N 109.375 0.002 1 60 77 77 ASP H H 8.022 0.02 1 61 81 81 ARG HE H 9.883 0.02 1 62 90 90 ALA N N 121.020 0.002 1 63 91 91 TYR N N 118.489 0.002 1 64 94 94 ASN N N 124.732 0.002 1 65 94 94 ASN ND2 N 113.627 0.002 1 66 94 94 ASN HD21 H 7.408 0.02 1 67 94 94 ASN HD22 H 6.919 0.02 1 68 96 96 HIS N N 115.926 0.002 1 69 96 96 HIS H H 8.420 0.02 1 70 97 97 ALA H H 7.465 0.02 1 71 98 98 LYS H H 8.069 0.02 1 72 98 98 LYS N N 127.271 0.002 1 stop_ save_ save_chem_shift_list_6 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_6 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL N N 122.900 0.002 1 2 2 2 VAL H H 8.528 0.02 1 3 3 3 TYR N N 120.229 0.002 1 4 3 3 TYR H H 8.751 0.02 1 5 4 4 HIS N N 120.897 0.002 1 6 4 4 HIS H H 9.457 0.02 1 7 5 5 ARG H H 8.838 0.02 1 8 5 5 ARG HE H 8.714 0.02 1 9 6 6 GLU H H 8.263 0.02 1 10 7 7 ALA N N 123.522 0.002 1 11 7 7 ALA H H 8.739 0.02 1 12 10 10 GLY N N 109.497 0.002 1 13 11 11 LYS H H 8.086 0.02 1 14 12 12 TYR N N 122.803 0.002 1 15 12 12 TYR H H 9.814 0.02 1 16 13 13 LYS H H 8.449 0.02 1 17 14 14 LEU N N 123.132 0.002 1 18 14 14 LEU H H 9.532 0.02 1 19 15 15 THR N N 115.971 0.002 1 20 15 15 THR H H 8.709 0.02 1 21 18 18 GLU N N 117.598 0.002 1 22 20 20 LYS H H 8.285 0.02 1 23 21 21 ALA N N 117.698 0.002 1 24 21 21 ALA H H 7.428 0.02 1 25 25 25 PHE H H 8.979 0.02 1 26 27 27 GLY H H 7.744 0.02 1 27 28 28 GLY N N 109.375 0.002 1 28 28 28 GLY H H 7.779 0.02 1 29 29 29 HIS N N 115.912 0.002 1 30 29 29 HIS H H 8.463 0.02 1 31 30 30 LEU N N 124.144 0.002 1 32 30 30 LEU H H 9.399 0.02 1 33 34 34 LYS N N 116.542 0.002 1 34 35 35 GLN NE2 N 107.179 0.002 1 35 35 35 GLN HE21 H 6.728 0.02 1 36 35 35 GLN HE22 H 5.312 0.02 1 37 37 37 GLU N N 120.480 0.002 1 38 38 38 ALA N N 121.361 0.002 1 39 39 39 ALA H H 7.556 0.02 1 40 40 40 ARG N N 124.593 0.002 1 41 40 40 ARG H H 8.806 0.02 1 42 40 40 ARG HE H 9.450 0.02 1 43 42 42 ILE H H 7.311 0.02 1 44 44 44 PHE H H 8.068 0.02 1 45 47 47 CYS N N 127.400 0.002 1 46 47 47 CYS H H 8.664 0.02 1 47 48 48 ALA N N 120.620 0.002 1 48 49 49 ALA N N 130.815 0.002 1 49 49 49 ALA H H 8.379 0.02 1 50 50 50 GLY H H 8.762 0.02 1 51 52 52 MET N N 118.954 0.002 1 52 52 52 MET H H 9.153 0.02 1 53 54 54 LYS H H 8.904 0.02 1 54 56 56 ARG HE H 7.940 0.02 1 55 69 69 GLY N N 114.073 0.002 1 56 70 70 PHE N N 111.571 0.002 1 57 71 71 GLY H H 7.395 0.02 1 58 72 72 LYS H H 6.980 0.02 1 59 74 74 GLY N N 109.511 0.002 1 60 77 77 ASP H H 8.008 0.02 1 61 81 81 ARG HE H 9.893 0.02 1 62 90 90 ALA N N 121.020 0.002 1 63 91 91 TYR N N 118.426 0.002 1 64 94 94 ASN N N 124.705 0.002 1 65 94 94 ASN ND2 N 113.627 0.002 1 66 94 94 ASN HD21 H 7.408 0.02 1 67 94 94 ASN HD22 H 6.920 0.02 1 68 96 96 HIS N N 115.948 0.002 1 69 96 96 HIS H H 8.420 0.02 1 70 97 97 ALA H H 7.456 0.02 1 71 98 98 LYS H H 8.064 0.02 1 72 98 98 LYS N N 127.442 0.002 1 73 46 46 VAL N N 126.336 0.002 1 stop_ save_ save_chem_shift_list_7 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_7 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL N N 122.912 0.002 1 2 2 2 VAL H H 8.523 0.02 1 3 3 3 TYR N N 120.232 0.002 1 4 3 3 TYR H H 8.752 0.02 1 5 4 4 HIS N N 120.896 0.002 1 6 4 4 HIS H H 9.453 0.02 1 7 5 5 ARG H H 8.833 0.02 1 8 5 5 ARG HE H 8.735 0.02 1 9 6 6 GLU H H 8.258 0.02 1 10 7 7 ALA N N 123.534 0.002 1 11 7 7 ALA H H 8.762 0.02 1 12 10 10 GLY N N 109.534 0.002 1 13 11 11 LYS H H 8.077 0.02 1 14 12 12 TYR N N 122.891 0.002 1 15 12 12 TYR H H 9.834 0.02 1 16 13 13 LYS H H 8.462 0.02 1 17 14 14 LEU N N 123.198 0.002 1 18 14 14 LEU H H 9.539 0.02 1 19 15 15 THR N N 116.058 0.002 1 20 15 15 THR H H 8.765 0.02 1 21 18 18 GLU N N 117.658 0.002 1 22 20 20 LYS H H 8.295 0.02 1 23 21 21 ALA N N 117.686 0.002 1 24 21 21 ALA H H 7.435 0.02 1 25 25 25 PHE H H 8.997 0.02 1 26 27 27 GLY H H 7.739 0.02 1 27 28 28 GLY N N 109.461 0.002 1 28 28 28 GLY H H 7.784 0.02 1 29 29 29 HIS N N 115.963 0.002 1 30 29 29 HIS H H 8.462 0.02 1 31 30 30 LEU N N 124.120 0.002 1 32 30 30 LEU H H 9.399 0.02 1 33 34 34 LYS N N 116.542 0.002 1 34 35 35 GLN NE2 N 107.179 0.002 1 35 35 35 GLN HE21 H 6.728 0.02 1 36 35 35 GLN HE22 H 5.312 0.02 1 37 37 37 GLU N N 120.543 0.002 1 38 38 38 ALA N N 121.329 0.002 1 39 39 39 ALA H H 7.556 0.02 1 40 40 40 ARG N N 124.646 0.002 1 41 40 40 ARG H H 8.811 0.02 1 42 40 40 ARG HE H 9.483 0.02 1 43 42 42 ILE H H 7.314 0.02 1 44 44 44 PHE H H 8.066 0.02 1 45 47 47 CYS N N 127.364 0.002 1 46 47 47 CYS H H 8.664 0.02 1 47 48 48 ALA N N 120.656 0.002 1 48 49 49 ALA N N 130.778 0.002 1 49 49 49 ALA H H 8.376 0.02 1 50 50 50 GLY H H 8.758 0.02 1 51 52 52 MET N N 118.898 0.002 1 52 52 52 MET H H 9.154 0.02 1 53 54 54 LYS H H 8.911 0.02 1 54 56 56 ARG HE H 7.942 0.02 1 55 69 69 GLY N N 114.252 0.002 1 56 70 70 PHE N N 111.529 0.002 1 57 71 71 GLY H H 7.389 0.02 1 58 72 72 LYS H H 6.973 0.02 1 59 74 74 GLY N N 109.553 0.002 1 60 77 77 ASP H H 7.999 0.02 1 61 81 81 ARG HE H 9.889 0.02 1 62 90 90 ALA N N 121.034 0.002 1 63 91 91 TYR N N 118.378 0.002 1 64 94 94 ASN N N 124.684 0.002 1 65 94 94 ASN ND2 N 113.627 0.002 1 66 94 94 ASN HD21 H 7.408 0.02 1 67 94 94 ASN HD22 H 6.924 0.02 1 68 96 96 HIS N N 115.948 0.002 1 69 96 96 HIS H H 8.420 0.02 1 70 97 97 ALA H H 7.449 0.02 1 71 98 98 LYS N N 127.515 0.02 1 72 98 98 LYS H H 8.063 0.002 1 73 46 46 VAL N N 126.359 0.002 1 74 63 63 LYS H H 7.581 0.02 1 stop_ save_ save_chem_shift_list_8 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_8 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL N N 122.912 0.002 1 2 2 2 VAL H H 8.523 0.02 1 3 3 3 TYR N N 120.256 0.002 1 4 3 3 TYR H H 8.759 0.02 1 5 4 4 HIS N N 120.917 0.002 1 6 4 4 HIS H H 9.451 0.02 1 7 5 5 ARG H H 8.830 0.02 1 8 5 5 ARG HE H 8.755 0.02 1 9 6 6 GLU H H 8.254 0.02 1 10 7 7 ALA N N 123.559 0.002 1 11 7 7 ALA H H 8.777 0.02 1 12 10 10 GLY N N 109.570 0.002 1 13 11 11 LYS H H 8.068 0.02 1 14 12 12 TYR N N 122.925 0.002 1 15 12 12 TYR H H 9.850 0.02 1 16 13 13 LYS H H 8.469 0.02 1 17 14 14 LEU N N 123.266 0.002 1 18 14 14 LEU H H 9.544 0.02 1 19 15 15 THR N N 116.083 0.002 1 20 15 15 THR H H 8.797 0.02 1 21 18 18 GLU N N 117.732 0.002 1 22 20 20 LYS H H 8.300 0.02 1 23 21 21 ALA N N 117.674 0.002 1 24 21 21 ALA H H 7.436 0.02 1 25 25 25 PHE H H 9.007 0.02 1 26 27 27 GLY H H 7.739 0.02 1 27 28 28 GLY N N 109.510 0.002 1 28 28 28 GLY H H 7.790 0.02 1 29 29 29 HIS N N 116.034 0.002 1 30 29 29 HIS H H 8.464 0.02 1 31 30 30 LEU N N 124.120 0.002 1 32 30 30 LEU H H 9.399 0.02 1 33 34 34 LYS N N 116.542 0.002 1 34 35 35 GLN NE2 N 107.179 0.002 1 35 35 35 GLN HE21 H 6.728 0.02 1 36 35 35 GLN HE22 H 5.312 0.02 1 37 37 37 GLU N N 120.543 0.002 1 38 38 38 ALA N N 121.314 0.002 1 39 39 39 ALA H H 7.556 0.02 1 40 40 40 ARG N N 124.647 0.002 1 41 40 40 ARG H H 8.815 0.02 1 42 40 40 ARG HE H 9.500 0.02 1 43 42 42 ILE H H 7.314 0.02 1 44 44 44 PHE H H 8.066 0.02 1 45 47 47 CYS N N 127.364 0.002 1 46 47 47 CYS H H 8.664 0.02 1 47 48 48 ALA N N 120.705 0.002 1 48 49 49 ALA N N 130.754 0.002 1 49 49 49 ALA H H 8.371 0.02 1 50 50 50 GLY H H 8.758 0.02 1 51 52 52 MET N N 118.898 0.002 1 52 52 52 MET H H 9.154 0.02 1 53 54 54 LYS H H 8.913 0.02 1 54 56 56 ARG HE H 7.944 0.02 1 55 69 69 GLY N N 114.326 0.002 1 56 70 70 PHE N N 111.468 0.002 1 57 71 71 GLY H H 7.389 0.02 1 58 72 72 LYS H H 6.973 0.02 1 59 74 74 GLY N N 109.598 0.002 1 60 77 77 ASP H H 7.995 0.02 1 61 81 81 ARG HE H 9.902 0.02 1 62 90 90 ALA N N 121.034 0.002 1 63 91 91 TYR N N 118.335 0.002 1 64 94 94 ASN N N 124.653 0.002 1 65 94 94 ASN ND2 N 113.633 0.002 1 66 94 94 ASN HD21 H 7.409 0.02 1 67 94 94 ASN HD22 H 6.923 0.02 1 68 96 96 HIS N N 115.978 0.002 1 69 96 96 HIS H H 8.415 0.02 1 70 97 97 ALA H H 7.446 0.02 1 71 98 98 LYS N N 127.568 0.02 1 72 98 98 LYS H H 8.063 0.002 1 73 46 46 VAL N N 126.495 0.002 1 74 63 63 LYS H H 7.566 0.02 1 stop_ save_ save_chem_shift_list_9 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_9 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL N N 122.900 0.002 1 2 2 2 VAL H H 8.520 0.02 1 3 3 3 TYR N N 120.292 0.002 1 4 3 3 TYR H H 8.759 0.02 1 5 4 4 HIS N N 121.042 0.002 1 6 4 4 HIS H H 9.426 0.02 1 7 5 5 ARG H H 8.821 0.02 1 8 5 5 ARG HE H 8.755 0.02 1 9 6 6 GLU H H 8.244 0.02 1 10 7 7 ALA N N 123.571 0.002 1 11 7 7 ALA H H 8.792 0.02 1 12 10 10 GLY N N 109.631 0.002 1 13 11 11 LYS H H 8.060 0.02 1 14 12 12 TYR N N 122.998 0.002 1 15 12 12 TYR H H 9.873 0.02 1 16 13 13 LYS H H 8.480 0.02 1 17 14 14 LEU N N 123.303 0.002 1 18 14 14 LEU H H 9.551 0.02 1 19 15 15 THR N N 116.107 0.002 1 20 15 15 THR H H 8.819 0.02 1 21 18 18 GLU N N 117.758 0.002 1 22 20 20 LYS H H 8.304 0.02 1 23 21 21 ALA N N 117.649 0.002 1 24 21 21 ALA H H 7.436 0.02 1 25 25 25 PHE H H 9.011 0.02 1 26 27 27 GLY H H 7.736 0.02 1 27 28 28 GLY N N 109.534 0.002 1 28 28 28 GLY H H 7.793 0.02 1 29 29 29 HIS N N 116.107 0.002 1 30 29 29 HIS H H 8.462 0.02 1 31 30 30 LEU N N 124.034 0.002 1 32 30 30 LEU H H 9.393 0.02 1 33 34 34 LYS N N 116.542 0.002 1 34 35 35 GLN NE2 N 107.124 0.002 1 35 35 35 GLN HE21 H 6.724 0.02 1 36 35 35 GLN HE22 H 5.305 0.02 1 37 37 37 GLU N N 120.525 0.002 1 38 38 38 ALA N N 121.314 0.002 1 39 39 39 ALA H H 7.556 0.02 1 40 40 40 ARG N N 124.654 0.002 1 41 40 40 ARG H H 8.815 0.02 1 42 40 40 ARG HE H 9.508 0.02 1 43 42 42 ILE H H 7.314 0.02 1 44 44 44 PHE H H 8.061 0.02 1 45 47 47 CYS N N 127.327 0.002 1 46 47 47 CYS H H 8.663 0.02 1 47 48 48 ALA N N 120.705 0.002 1 48 49 49 ALA N N 130.717 0.002 1 49 49 49 ALA H H 8.369 0.02 1 50 50 50 GLY H H 8.754 0.02 1 51 52 52 MET N N 118.860 0.002 1 52 52 52 MET H H 9.150 0.02 1 53 54 54 LYS H H 8.915 0.02 1 54 56 56 ARG HE H 7.944 0.02 1 55 69 69 GLY N N 114.326 0.002 1 56 70 70 PHE N N 111.468 0.002 1 57 71 71 GLY H H 7.386 0.02 1 58 72 72 LYS H H 6.970 0.02 1 59 74 74 GLY N N 109.598 0.002 1 60 77 77 ASP H H 7.992 0.02 1 61 81 81 ARG HE H 9.896 0.02 1 62 90 90 ALA N N 121.091 0.002 1 63 91 91 TYR N N 118.298 0.002 1 64 94 94 ASN N N 124.653 0.002 1 65 94 94 ASN ND2 N 113.627 0.002 1 66 94 94 ASN HD21 H 7.407 0.02 1 67 94 94 ASN HD22 H 6.921 0.02 1 68 96 96 HIS N N 116.059 0.002 1 69 96 96 HIS H H 8.402 0.02 1 70 97 97 ALA H H 7.440 0.02 1 71 98 98 LYS N N 127.595 0.02 1 72 98 98 LYS H H 8.062 0.002 1 73 46 46 VAL N N 126.592 0.002 1 74 63 63 LYS H H 7.558 0.02 1 stop_ save_ save_chem_shift_list_10 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_10 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL N N 122.900 0.002 1 2 2 2 VAL H H 8.520 0.02 1 3 3 3 TYR N N 120.354 0.002 1 4 3 3 TYR H H 8.762 0.02 1 5 4 4 HIS N N 121.129 0.002 1 6 4 4 HIS H H 9.410 0.02 1 7 5 5 ARG H H 8.811 0.02 1 8 5 5 ARG HE H 8.755 0.02 1 9 6 6 GLU H H 8.231 0.02 1 10 7 7 ALA N N 123.583 0.002 1 11 7 7 ALA H H 8.807 0.02 1 12 10 10 GLY N N 109.644 0.002 1 13 11 11 LYS H H 8.050 0.02 1 14 12 12 TYR N N 123.083 0.002 1 15 12 12 TYR H H 9.900 0.02 1 16 13 13 LYS H H 8.489 0.02 1 17 14 14 LEU N N 123.364 0.002 1 18 14 14 LEU H H 9.556 0.02 1 19 15 15 THR N N 116.132 0.002 1 20 15 15 THR H H 8.827 0.02 1 21 18 18 GLU N N 117.770 0.002 1 22 20 20 LYS H H 8.304 0.02 1 23 21 21 ALA N N 117.622 0.002 1 24 21 21 ALA H H 7.433 0.02 1 25 25 25 PHE H H 9.013 0.02 1 26 27 27 GLY H H 7.736 0.02 1 27 28 28 GLY N N 109.607 0.002 1 28 28 28 GLY H H 7.795 0.02 1 29 29 29 HIS N N 116.205 0.002 1 30 29 29 HIS H H 8.456 0.02 1 31 30 30 LEU N N 124.010 0.002 1 32 30 30 LEU H H 9.385 0.02 1 33 34 34 LYS N N 116.542 0.002 1 34 35 35 GLN NE2 N 107.116 0.002 1 35 35 35 GLN HE21 H 6.719 0.02 1 36 35 35 GLN HE22 H 5.305 0.02 1 37 37 37 GLU N N 120.525 0.002 1 38 38 38 ALA N N 121.314 0.002 1 39 39 39 ALA H H 7.556 0.02 1 40 40 40 ARG N N 124.654 0.002 1 41 40 40 ARG H H 8.820 0.02 1 42 40 40 ARG HE H 9.515 0.02 1 43 42 42 ILE H H 7.315 0.02 1 44 44 44 PHE H H 8.058 0.02 1 45 47 47 CYS N N 127.315 0.002 1 46 47 47 CYS H H 8.658 0.02 1 47 48 48 ALA N N 120.729 0.002 1 48 49 49 ALA N N 130.648 0.002 1 49 49 49 ALA H H 8.360 0.02 1 50 50 50 GLY H H 8.747 0.02 1 51 52 52 MET N N 118.839 0.002 1 52 52 52 MET H H 9.146 0.02 1 53 54 54 LYS H H 8.915 0.02 1 54 56 56 ARG HE H 7.945 0.02 1 55 69 69 GLY N N 114.326 0.002 1 56 70 70 PHE N N 111.468 0.002 1 57 71 71 GLY H H 7.383 0.02 1 58 72 72 LYS H H 6.970 0.02 1 59 74 74 GLY N N 109.633 0.002 1 60 77 77 ASP H H 7.988 0.02 1 61 81 81 ARG HE H 9.895 0.02 1 62 90 90 ALA N N 121.105 0.002 1 63 91 91 TYR N N 118.192 0.002 1 64 94 94 ASN N N 124.627 0.002 1 65 94 94 ASN ND2 N 113.548 0.002 1 66 94 94 ASN HD21 H 7.407 0.02 1 67 94 94 ASN HD22 H 6.919 0.02 1 68 96 96 HIS N N 116.165 0.002 1 69 96 96 HIS H H 8.383 0.02 1 70 97 97 ALA H H 7.435 0.02 1 71 98 98 LYS N N 127.627 0.02 1 72 98 98 LYS H H 8.061 0.002 1 73 46 46 VAL N N 126.690 0.002 1 74 63 63 LYS H H 7.556 0.02 1 stop_ save_ save_chem_shift_list_11 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_11 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL N N 122.877 0.002 1 2 2 2 VAL H H 8.510 0.02 1 3 3 3 TYR N N 120.389 0.002 1 4 3 3 TYR H H 8.764 0.02 1 5 4 4 HIS N N 121.224 0.002 1 6 4 4 HIS H H 9.387 0.02 1 7 5 5 ARG H H 8.800 0.02 1 8 5 5 ARG HE H 8.778 0.02 1 9 6 6 GLU H H 8.216 0.02 1 10 7 7 ALA N N 123.613 0.002 1 11 7 7 ALA H H 8.823 0.02 1 12 10 10 GLY N N 109.668 0.002 1 13 11 11 LYS H H 8.043 0.02 1 14 12 12 TYR N N 123.182 0.002 1 15 12 12 TYR H H 9.930 0.02 1 16 13 13 LYS H H 8.500 0.02 1 17 14 14 LEU N N 123.398 0.002 1 18 14 14 LEU H H 9.559 0.02 1 19 15 15 THR N N 116.130 0.002 1 20 15 15 THR H H 8.829 0.02 1 21 18 18 GLU N N 117.770 0.002 1 22 20 20 LYS H H 8.304 0.02 1 23 21 21 ALA N N 117.602 0.002 1 24 21 21 ALA H H 7.432 0.02 1 25 25 25 PHE H H 9.013 0.02 1 26 27 27 GLY H H 7.737 0.02 1 27 28 28 GLY N N 109.619 0.002 1 28 28 28 GLY H H 7.798 0.02 1 29 29 29 HIS N N 116.334 0.002 1 30 29 29 HIS H H 8.450 0.02 1 31 30 30 LEU N N 124.000 0.002 1 32 30 30 LEU H H 9.377 0.02 1 33 34 34 LYS N N 116.523 0.002 1 34 35 35 GLN NE2 N 107.076 0.002 1 35 35 35 GLN HE21 H 6.711 0.02 1 36 35 35 GLN HE22 H 5.296 0.02 1 37 37 37 GLU N N 120.525 0.002 1 38 38 38 ALA N N 121.314 0.002 1 39 39 39 ALA H H 7.556 0.02 1 40 40 40 ARG N N 124.654 0.002 1 41 40 40 ARG H H 8.820 0.02 1 42 40 40 ARG HE H 9.515 0.02 1 43 42 42 ILE H H 7.316 0.02 1 44 44 44 PHE H H 8.056 0.02 1 45 47 47 CYS N N 127.317 0.002 1 46 47 47 CYS H H 8.652 0.02 1 47 48 48 ALA N N 120.794 0.002 1 48 49 49 ALA N N 130.648 0.002 1 49 49 49 ALA H H 8.360 0.02 1 50 50 50 GLY H H 8.745 0.02 1 51 52 52 MET N N 118.802 0.002 1 52 52 52 MET H H 9.144 0.02 1 53 54 54 LYS H H 8.914 0.02 1 54 56 56 ARG HE H 7.945 0.02 1 55 69 69 GLY N N 114.357 0.002 1 56 70 70 PHE N N 111.468 0.002 1 57 71 71 GLY H H 7.383 0.02 1 58 72 72 LYS H H 6.970 0.02 1 59 74 74 GLY N N 109.633 0.002 1 60 77 77 ASP H H 7.988 0.02 1 61 81 81 ARG HE H 9.894 0.02 1 62 90 90 ALA N N 121.128 0.002 1 63 91 91 TYR N N 118.112 0.002 1 64 94 94 ASN N N 124.610 0.002 1 65 94 94 ASN ND2 N 113.526 0.002 1 66 94 94 ASN HD21 H 7.403 0.02 1 67 94 94 ASN HD22 H 6.918 0.02 1 68 96 96 HIS N N 116.256 0.002 1 69 96 96 HIS H H 8.365 0.02 1 70 97 97 ALA H H 7.430 0.02 1 71 98 98 LYS N N 127.627 0.02 1 72 98 98 LYS H H 8.061 0.002 1 73 46 46 VAL N N 126.717 0.002 1 74 63 63 LYS H H 7.556 0.02 1 stop_ save_ save_chem_shift_list_12 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_12 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL N N 122.811 0.002 1 2 2 2 VAL H H 8.497 0.02 1 3 3 3 TYR N N 120.545 0.002 1 4 3 3 TYR H H 8.774 0.02 1 5 4 4 HIS N N 121.580 0.002 1 6 4 4 HIS H H 9.325 0.02 1 7 5 5 ARG H H 8.764 0.02 1 8 5 5 ARG HE H 8.778 0.02 1 9 6 6 GLU H H 8.185 0.02 1 10 7 7 ALA N N 123.634 0.002 1 11 7 7 ALA H H 8.847 0.02 1 12 10 10 GLY N N 109.732 0.002 1 13 11 11 LYS H H 8.021 0.02 1 14 12 12 TYR N N 123.409 0.002 1 15 12 12 TYR H H 10.005 0.02 1 16 13 13 LYS H H 8.524 0.02 1 17 14 14 LEU N N 123.428 0.002 1 18 14 14 LEU H H 9.560 0.02 1 19 15 15 THR N N 116.154 0.002 1 20 15 15 THR H H 8.827 0.02 1 21 18 18 GLU N N 117.802 0.002 1 22 20 20 LYS H H 8.304 0.02 1 23 21 21 ALA N N 117.573 0.002 1 24 21 21 ALA H H 7.423 0.02 1 25 25 25 PHE H H 9.010 0.02 1 26 27 27 GLY H H 7.735 0.02 1 27 28 28 GLY N N 109.749 0.002 1 28 28 28 GLY H H 7.796 0.02 1 29 29 29 HIS N N 116.634 0.002 1 30 29 29 HIS H H 8.417 0.02 1 31 30 30 LEU N N 123.781 0.002 1 32 30 30 LEU H H 9.344 0.02 1 33 34 34 LYS N N 116.513 0.002 1 34 35 35 GLN NE2 N 107.066 0.002 1 35 35 35 GLN HE21 H 6.703 0.02 1 36 35 35 GLN HE22 H 5.265 0.02 1 37 37 37 GLU N N 120.480 0.002 1 38 38 38 ALA N N 121.301 0.002 1 39 39 39 ALA H H 7.573 0.02 1 40 40 40 ARG N N 124.620 0.002 1 41 40 40 ARG H H 8.817 0.02 1 42 40 40 ARG HE H 9.515 0.02 1 43 42 42 ILE H H 7.316 0.02 1 44 44 44 PHE H H 8.047 0.02 1 45 47 47 CYS N N 127.302 0.002 1 46 47 47 CYS H H 8.647 0.02 1 47 48 48 ALA N N 120.909 0.002 1 48 49 49 ALA N N 130.583 0.002 1 49 49 49 ALA H H 8.343 0.02 1 50 50 50 GLY H H 8.716 0.02 1 51 52 52 MET N N 118.550 0.002 1 52 52 52 MET H H 9.131 0.02 1 53 54 54 LYS H H 8.914 0.02 1 54 56 56 ARG HE H 7.893 0.02 1 55 69 69 GLY N N 114.367 0.002 1 56 70 70 PHE N N 111.479 0.002 1 57 71 71 GLY H H 7.383 0.02 1 58 72 72 LYS H H 6.968 0.02 1 59 74 74 GLY N N 109.588 0.002 1 60 77 77 ASP H H 8.001 0.02 1 61 81 81 ARG HE H 9.915 0.02 1 62 90 90 ALA N N 121.186 0.002 1 63 91 91 TYR N N 117.814 0.002 1 64 94 94 ASN N N 124.522 0.002 1 65 94 94 ASN ND2 N 113.400 0.002 1 66 94 94 ASN HD21 H 7.396 0.02 1 67 94 94 ASN HD22 H 6.913 0.02 1 68 96 96 HIS N N 116.551 0.002 1 69 96 96 HIS H H 8.310 0.02 1 70 97 97 ALA H H 7.404 0.02 1 71 98 98 LYS N N 127.640 0.02 1 72 98 98 LYS H H 8.060 0.002 1 73 46 46 VAL N N 126.829 0.002 1 74 63 63 LYS H H 7.557 0.02 1 stop_ save_ save_chem_shift_list_13 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_13 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL N N 122.748 0.002 1 2 2 2 VAL H H 8.486 0.02 1 3 3 3 TYR N N 120.612 0.002 1 4 3 3 TYR H H 8.777 0.02 1 5 4 4 HIS N N 121.737 0.002 1 6 4 4 HIS H H 9.294 0.02 1 7 5 5 ARG H H 8.747 0.02 1 8 5 5 ARG HE H 8.772 0.02 1 9 6 6 GLU H H 8.168 0.02 1 10 7 7 ALA N N 123.664 0.002 1 11 7 7 ALA H H 8.866 0.02 1 12 10 10 GLY N N 109.785 0.002 1 13 11 11 LYS H H 8.010 0.02 1 14 12 12 TYR N N 123.530 0.002 1 15 12 12 TYR H H 10.048 0.02 1 16 13 13 LYS H H 8.537 0.02 1 17 14 14 LEU N N 123.473 0.002 1 18 14 14 LEU H H 9.560 0.02 1 19 15 15 THR N N 116.113 0.002 1 20 15 15 THR H H 8.822 0.02 1 21 18 18 GLU N N 117.802 0.002 1 22 20 20 LYS H H 8.304 0.02 1 23 21 21 ALA N N 117.568 0.002 1 24 21 21 ALA H H 7.419 0.02 1 25 25 25 PHE H H 9.006 0.02 1 26 27 27 GLY H H 7.736 0.02 1 27 28 28 GLY N N 109.818 0.002 1 28 28 28 GLY H H 7.800 0.02 1 29 29 29 HIS N N 116.774 0.002 1 30 29 29 HIS H H 8.404 0.02 1 31 30 30 LEU N N 123.727 0.002 1 32 30 30 LEU H H 9.331 0.02 1 33 34 34 LYS N N 116.517 0.002 1 34 35 35 GLN NE2 N 106.979 0.002 1 35 35 35 GLN HE21 H 6.695 0.02 1 36 35 35 GLN HE22 H 5.260 0.02 1 37 37 37 GLU N N 120.471 0.002 1 38 38 38 ALA N N 121.301 0.002 1 39 39 39 ALA H H 7.576 0.02 1 40 40 40 ARG N N 124.620 0.002 1 41 40 40 ARG H H 8.817 0.02 1 42 40 40 ARG HE H 9.515 0.02 1 43 42 42 ILE H H 7.318 0.02 1 44 44 44 PHE H H 8.047 0.02 1 45 47 47 CYS N N 127.254 0.002 1 46 47 47 CYS H H 8.642 0.02 1 47 48 48 ALA N N 120.964 0.002 1 48 49 49 ALA N N 130.536 0.002 1 49 49 49 ALA H H 8.337 0.02 1 50 50 50 GLY H H 8.712 0.02 1 51 52 52 MET N N 118.514 0.002 1 52 52 52 MET H H 9.130 0.02 1 53 54 54 LYS H H 8.914 0.02 1 54 56 56 ARG HE H 7.893 0.02 1 55 69 69 GLY N N 114.382 0.002 1 56 70 70 PHE N N 111.479 0.002 1 57 71 71 GLY H H 7.383 0.02 1 58 72 72 LYS H H 6.968 0.02 1 59 74 74 GLY N N 109.603 0.002 1 60 77 77 ASP H H 7.997 0.02 1 61 81 81 ARG HE H 9.918 0.02 1 62 90 90 ALA N N 121.235 0.002 1 63 91 91 TYR N N 117.688 0.002 1 64 94 94 ASN N N 124.495 0.002 1 65 94 94 ASN ND2 N 113.342 0.002 1 66 94 94 ASN HD21 H 7.394 0.02 1 67 94 94 ASN HD22 H 6.907 0.02 1 68 96 96 HIS N N 116.657 0.002 1 69 96 96 HIS H H 8.281 0.02 1 70 97 97 ALA H H 7.399 0.02 1 71 98 98 LYS N N 127.640 0.02 1 72 98 98 LYS H H 8.060 0.002 1 73 46 46 VAL N N 126.871 0.002 1 74 63 63 LYS H H 7.562 0.02 1 stop_ save_ save_chem_shift_list_14 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_14 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL N N 122.623 0.002 1 2 2 2 VAL H H 8.466 0.02 1 3 3 3 TYR N N 120.728 0.002 1 4 3 3 TYR H H 8.782 0.02 1 5 4 4 HIS N N 121.977 0.002 1 6 4 4 HIS H H 9.244 0.02 1 7 5 5 ARG H H 8.727 0.02 1 8 5 5 ARG HE H 8.766 0.02 1 9 6 6 GLU H H 8.138 0.02 1 10 7 7 ALA N N 123.712 0.002 1 11 7 7 ALA H H 8.893 0.02 1 12 10 10 GLY N N 109.818 0.002 1 13 11 11 LYS H H 7.993 0.02 1 14 12 12 TYR N N 123.706 0.002 1 15 12 12 TYR H H 10.111 0.02 1 16 13 13 LYS H H 8.557 0.02 1 17 14 14 LEU N N 123.536 0.002 1 18 14 14 LEU H H 9.569 0.02 1 19 15 15 THR N N 116.095 0.002 1 20 15 15 THR H H 8.811 0.02 1 21 18 18 GLU N N 117.802 0.002 1 22 20 20 LYS H H 8.304 0.02 1 23 21 21 ALA N N 117.547 0.002 1 24 21 21 ALA H H 7.413 0.02 1 25 25 25 PHE H H 9.003 0.02 1 26 27 27 GLY H H 7.740 0.02 1 27 28 28 GLY N N 109.914 0.002 1 28 28 28 GLY H H 7.807 0.02 1 29 29 29 HIS N N 116.962 0.002 1 30 29 29 HIS H H 8.389 0.02 1 31 30 30 LEU N N 123.647 0.002 1 32 30 30 LEU H H 9.305 0.02 1 33 34 34 LYS N N 116.510 0.002 1 34 35 35 GLN NE2 N 106.979 0.002 1 35 35 35 GLN HE21 H 6.695 0.02 1 36 35 35 GLN HE22 H 5.260 0.02 1 37 37 37 GLU N N 120.461 0.002 1 38 38 38 ALA N N 121.295 0.002 1 39 39 39 ALA H H 7.579 0.02 1 40 40 40 ARG N N 124.620 0.002 1 41 40 40 ARG H H 8.821 0.02 1 42 40 40 ARG HE H 9.515 0.02 1 43 42 42 ILE H H 7.318 0.02 1 44 44 44 PHE H H 8.047 0.02 1 45 47 47 CYS N N 127.201 0.002 1 46 47 47 CYS H H 8.630 0.02 1 47 48 48 ALA N N 121.080 0.002 1 48 49 49 ALA N N 130.461 0.002 1 49 49 49 ALA H H 8.336 0.02 1 50 50 50 GLY H H 8.703 0.02 1 51 52 52 MET N N 118.443 0.002 1 52 52 52 MET H H 9.122 0.02 1 53 54 54 LYS H H 8.914 0.02 1 54 56 56 ARG HE H 7.893 0.02 1 55 69 69 GLY N N 114.346 0.002 1 56 70 70 PHE N N 111.475 0.002 1 57 71 71 GLY H H 7.384 0.02 1 58 72 72 LYS H H 6.968 0.02 1 59 74 74 GLY N N 109.599 0.002 1 60 77 77 ASP H H 7.994 0.02 1 61 81 81 ARG HE H 9.918 0.02 1 62 90 90 ALA N N 121.305 0.002 1 63 91 91 TYR N N 117.545 0.002 1 64 94 94 ASN N N 124.412 0.002 1 65 94 94 ASN ND2 N 113.230 0.002 1 66 94 94 ASN HD21 H 7.390 0.02 1 67 94 94 ASN HD22 H 6.897 0.02 1 68 96 96 HIS N N 116.881 0.002 1 69 96 96 HIS H H 8.238 0.02 1 70 97 97 ALA H H 7.388 0.02 1 71 98 98 LYS N N 127.646 0.02 1 72 98 98 LYS H H 8.057 0.002 1 73 46 46 VAL N N 126.953 0.002 1 74 63 63 LYS H H 7.565 0.02 1 stop_ save_ save_chem_shift_list_15 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_15 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL N N 122.558 0.002 1 2 2 2 VAL H H 8.452 0.02 1 3 3 3 TYR N N 120.788 0.002 1 4 3 3 TYR H H 8.785 0.02 1 5 4 4 HIS N N 122.124 0.002 1 6 4 4 HIS H H 9.213 0.02 1 7 5 5 ARG H H 8.712 0.02 1 8 5 5 ARG HE H 8.761 0.02 1 9 6 6 GLU H H 8.117 0.02 1 10 7 7 ALA N N 123.743 0.002 1 11 7 7 ALA H H 8.909 0.02 1 12 10 10 GLY N N 109.857 0.002 1 13 11 11 LYS H H 7.984 0.02 1 14 12 12 TYR N N 123.802 0.002 1 15 12 12 TYR H H 10.147 0.02 1 16 13 13 LYS H H 8.567 0.02 1 17 14 14 LEU N N 123.545 0.002 1 18 14 14 LEU H H 9.573 0.02 1 19 15 15 THR N N 116.086 0.002 1 20 15 15 THR H H 8.808 0.02 1 21 18 18 GLU N N 117.772 0.002 1 22 20 20 LYS H H 8.304 0.02 1 23 21 21 ALA N N 117.548 0.002 1 24 21 21 ALA H H 7.410 0.02 1 25 25 25 PHE H H 8.999 0.02 1 26 27 27 GLY H H 7.740 0.02 1 27 28 28 GLY N N 109.971 0.002 1 28 28 28 GLY H H 7.810 0.02 1 29 29 29 HIS N N 117.099 0.002 1 30 29 29 HIS H H 8.380 0.02 1 31 30 30 LEU N N 123.548 0.002 1 32 30 30 LEU H H 9.290 0.02 1 33 34 34 LYS N N 116.510 0.002 1 34 35 35 GLN NE2 N 106.838 0.002 1 35 35 35 GLN HE21 H 6.670 0.02 1 36 35 35 GLN HE22 H 5.245 0.02 1 37 37 37 GLU N N 120.461 0.002 1 38 38 38 ALA N N 121.321 0.002 1 39 39 39 ALA H H 7.579 0.02 1 40 40 40 ARG N N 124.620 0.002 1 41 40 40 ARG H H 8.821 0.02 1 42 40 40 ARG HE H 9.515 0.02 1 43 42 42 ILE H H 7.318 0.02 1 44 44 44 PHE H H 8.048 0.02 1 45 47 47 CYS N N 127.193 0.002 1 46 47 47 CYS H H 8.628 0.02 1 47 48 48 ALA N N 121.097 0.002 1 48 49 49 ALA N N 130.419 0.002 1 49 49 49 ALA H H 8.330 0.02 1 50 50 50 GLY H H 8.699 0.02 1 51 52 52 MET N N 118.406 0.002 1 52 52 52 MET H H 9.118 0.02 1 53 54 54 LYS H H 8.914 0.02 1 54 56 56 ARG HE H 7.904 0.02 1 55 69 69 GLY N N 114.377 0.002 1 56 70 70 PHE N N 111.461 0.002 1 57 71 71 GLY H H 7.384 0.02 1 58 72 72 LYS H H 6.968 0.02 1 59 74 74 GLY N N 109.618 0.002 1 60 77 77 ASP H H 7.992 0.02 1 61 81 81 ARG HE H 9.922 0.02 1 62 90 90 ALA N N 121.330 0.002 1 63 91 91 TYR N N 117.431 0.002 1 64 94 94 ASN N N 124.384 0.002 1 65 94 94 ASN ND2 N 113.173 0.002 1 66 94 94 ASN HD21 H 7.385 0.02 1 67 94 94 ASN HD22 H 6.891 0.02 1 68 96 96 HIS N N 117.008 0.002 1 69 96 96 HIS H H 8.215 0.02 1 70 97 97 ALA H H 7.384 0.02 1 71 98 98 LYS N N 127.640 0.02 1 72 98 98 LYS H H 8.054 0.002 1 73 46 46 VAL N N 127.015 0.002 1 74 63 63 LYS H H 7.567 0.02 1 stop_ save_ save_chem_shift_list_16 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_16 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL N N 122.385 0.002 1 2 2 2 VAL H H 8.414 0.02 1 3 3 3 TYR N N 120.895 0.002 1 4 3 3 TYR H H 8.794 0.02 1 5 4 4 HIS N N 122.344 0.002 1 6 4 4 HIS H H 9.168 0.02 1 7 5 5 ARG H H 8.692 0.02 1 8 5 5 ARG HE H 8.758 0.02 1 9 6 6 GLU H H 8.089 0.02 1 10 7 7 ALA N N 123.776 0.002 1 11 7 7 ALA H H 8.934 0.02 1 12 10 10 GLY N N 109.888 0.002 1 13 11 11 LYS H H 7.969 0.02 1 14 12 12 TYR N N 124.010 0.002 1 15 12 12 TYR H H 10.208 0.02 1 16 13 13 LYS H H 8.587 0.02 1 17 14 14 LEU N N 123.626 0.002 1 18 14 14 LEU H H 9.583 0.02 1 19 15 15 THR N N 116.033 0.002 1 20 15 15 THR H H 8.798 0.02 1 21 18 18 GLU N N 117.772 0.002 1 22 20 20 LYS H H 8.304 0.02 1 23 21 21 ALA N N 117.498 0.002 1 24 21 21 ALA H H 7.407 0.02 1 25 25 25 PHE H H 8.998 0.02 1 26 27 27 GLY H H 7.747 0.02 1 27 28 28 GLY N N 110.046 0.002 1 28 28 28 GLY H H 7.817 0.02 1 29 29 29 HIS N N 117.278 0.002 1 30 29 29 HIS H H 8.357 0.02 1 31 30 30 LEU N N 123.437 0.002 1 32 30 30 LEU H H 9.265 0.02 1 33 34 34 LYS N N 116.508 0.002 1 34 35 35 GLN NE2 N 106.837 0.002 1 35 35 35 GLN HE21 H 6.670 0.02 1 36 35 35 GLN HE22 H 5.245 0.02 1 37 37 37 GLU N N 120.461 0.002 1 38 38 38 ALA N N 121.308 0.002 1 39 39 39 ALA H H 7.586 0.02 1 40 40 40 ARG N N 124.606 0.002 1 41 40 40 ARG H H 8.824 0.02 1 42 40 40 ARG HE H 9.515 0.02 1 43 42 42 ILE H H 7.321 0.02 1 44 44 44 PHE H H 8.049 0.02 1 45 47 47 CYS N N 127.174 0.002 1 46 47 47 CYS H H 8.617 0.02 1 47 48 48 ALA N N 121.234 0.002 1 48 49 49 ALA N N 130.363 0.002 1 49 49 49 ALA H H 8.328 0.02 1 50 50 50 GLY H H 8.695 0.02 1 51 52 52 MET N N 118.302 0.002 1 52 52 52 MET H H 9.114 0.02 1 53 54 54 LYS H H 8.914 0.02 1 54 56 56 ARG HE H 7.904 0.02 1 55 69 69 GLY N N 114.377 0.002 1 56 70 70 PHE N N 111.476 0.002 1 57 71 71 GLY H H 7.384 0.02 1 58 72 72 LYS H H 6.970 0.02 1 59 74 74 GLY N N 109.642 0.002 1 60 77 77 ASP H H 7.990 0.02 1 61 81 81 ARG HE H 9.920 0.02 1 62 90 90 ALA N N 121.390 0.002 1 63 91 91 TYR N N 117.293 0.002 1 64 94 94 ASN N N 124.307 0.002 1 65 94 94 ASN ND2 N 113.054 0.002 1 66 94 94 ASN HD21 H 7.383 0.02 1 67 94 94 ASN HD22 H 6.873 0.02 1 68 96 96 HIS N N 117.223 0.002 1 69 96 96 HIS H H 8.174 0.02 1 70 97 97 ALA H H 7.381 0.02 1 71 98 98 LYS N N 127.620 0.02 1 72 98 98 LYS H H 8.048 0.002 1 73 46 46 VAL N N 127.079 0.002 1 74 63 63 LYS H H 7.573 0.02 1 stop_ save_ save_chem_shift_list_17 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_17 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL N N 122.116 0.002 1 2 2 2 VAL H H 8.358 0.02 1 3 3 3 TYR N N 120.975 0.002 1 4 3 3 TYR H H 8.797 0.02 1 5 4 4 HIS N N 122.512 0.002 1 6 4 4 HIS H H 9.137 0.02 1 7 5 5 ARG H H 8.692 0.02 1 8 5 5 ARG HE H 8.755 0.02 1 9 6 6 GLU H H 8.068 0.02 1 10 7 7 ALA N N 123.779 0.002 1 11 7 7 ALA H H 8.947 0.02 1 12 10 10 GLY N N 109.924 0.002 1 13 11 11 LYS H H 7.957 0.02 1 14 12 12 TYR N N 124.101 0.002 1 15 12 12 TYR H H 10.246 0.02 1 16 13 13 LYS H H 8.597 0.02 1 17 14 14 LEU N N 123.655 0.002 1 18 14 14 LEU H H 9.588 0.02 1 19 15 15 THR N N 116.012 0.002 1 20 15 15 THR H H 8.789 0.02 1 21 18 18 GLU N N 117.786 0.002 1 22 20 20 LYS H H 8.304 0.02 1 23 21 21 ALA N N 117.485 0.002 1 24 21 21 ALA H H 7.401 0.02 1 25 25 25 PHE H H 8.992 0.02 1 26 27 27 GLY H H 7.747 0.02 1 27 28 28 GLY N N 110.107 0.002 1 28 28 28 GLY H H 7.818 0.02 1 29 29 29 HIS N N 117.351 0.002 1 30 29 29 HIS H H 8.339 0.02 1 31 30 30 LEU N N 123.388 0.002 1 32 30 30 LEU H H 9.249 0.02 1 33 34 34 LYS N N 116.498 0.002 1 34 35 35 GLN NE2 N 106.698 0.002 1 35 35 35 GLN HE21 H 6.642 0.02 1 36 35 35 GLN HE22 H 5.222 0.02 1 37 37 37 GLU N N 120.401 0.002 1 38 38 38 ALA N N 121.314 0.002 1 39 39 39 ALA H H 7.592 0.02 1 40 40 40 ARG N N 124.606 0.002 1 41 40 40 ARG H H 8.824 0.02 1 42 40 40 ARG HE H 9.515 0.02 1 43 42 42 ILE H H 7.321 0.02 1 44 44 44 PHE H H 8.049 0.02 1 45 47 47 CYS N N 127.125 0.002 1 46 47 47 CYS H H 8.610 0.02 1 47 48 48 ALA N N 121.285 0.002 1 48 49 49 ALA N N 130.292 0.002 1 49 49 49 ALA H H 8.325 0.02 1 50 50 50 GLY H H 8.686 0.02 1 51 52 52 MET N N 118.278 0.002 1 52 52 52 MET H H 9.111 0.02 1 53 54 54 LYS H H 8.926 0.02 1 54 56 56 ARG HE H 7.904 0.02 1 55 69 69 GLY N N 114.377 0.002 1 56 70 70 PHE N N 111.466 0.002 1 57 71 71 GLY H H 7.384 0.02 1 58 72 72 LYS H H 6.970 0.02 1 59 74 74 GLY N N 109.625 0.002 1 60 77 77 ASP H H 7.986 0.02 1 61 81 81 ARG HE H 9.925 0.02 1 62 90 90 ALA N N 121.438 0.002 1 63 91 91 TYR N N 117.169 0.002 1 64 94 94 ASN N N 124.245 0.002 1 65 94 94 ASN ND2 N 112.937 0.002 1 66 94 94 ASN HD21 H 7.373 0.02 1 67 94 94 ASN HD22 H 6.865 0.02 1 68 96 96 HIS N N 117.395 0.002 1 69 96 96 HIS H H 8.135 0.02 1 70 97 97 ALA H H 7.379 0.02 1 71 98 98 LYS N N 127.550 0.02 1 72 98 98 LYS H H 8.034 0.002 1 73 46 46 VAL N N 127.125 0.002 1 74 63 63 LYS H H 7.573 0.02 1 stop_ save_ save_chem_shift_list_18 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC_(example) stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_8 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Link_TSG6 _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 2 2 VAL N N 121.950 0.002 1 2 2 2 VAL H H 8.308 0.02 1 3 3 3 TYR N N 120.996 0.002 1 4 3 3 TYR H H 8.802 0.02 1 5 4 4 HIS N N 122.569 0.002 1 6 4 4 HIS H H 9.123 0.02 1 7 5 5 ARG H H 8.673 0.02 1 8 5 5 ARG HE H 8.755 0.02 1 9 6 6 GLU H H 8.058 0.02 1 10 7 7 ALA N N 123.787 0.002 1 11 7 7 ALA H H 8.953 0.02 1 12 10 10 GLY N N 109.924 0.002 1 13 11 11 LYS H H 7.954 0.02 1 14 12 12 TYR N N 124.149 0.002 1 15 12 12 TYR H H 10.263 0.02 1 16 13 13 LYS H H 8.604 0.02 1 17 14 14 LEU N N 123.675 0.002 1 18 14 14 LEU H H 9.591 0.02 1 19 15 15 THR N N 116.005 0.002 1 20 15 15 THR H H 8.788 0.02 1 21 18 18 GLU N N 117.779 0.002 1 22 20 20 LYS H H 8.304 0.02 1 23 21 21 ALA N N 117.485 0.002 1 24 21 21 ALA H H 7.401 0.02 1 25 25 25 PHE H H 8.990 0.02 1 26 27 27 GLY H H 7.748 0.02 1 27 28 28 GLY N N 110.119 0.002 1 28 28 28 GLY H H 7.821 0.02 1 29 29 29 HIS N N 117.412 0.002 1 30 29 29 HIS H H 8.328 0.02 1 31 30 30 LEU N N 123.339 0.002 1 32 30 30 LEU H H 9.240 0.02 1 33 34 34 LYS N N 116.498 0.002 1 34 35 35 GLN NE2 N 106.663 0.002 1 35 35 35 GLN HE21 H 6.637 0.02 1 36 35 35 GLN HE22 H 5.219 0.02 1 37 37 37 GLU N N 120.401 0.002 1 38 38 38 ALA N N 121.314 0.002 1 39 39 39 ALA H H 7.596 0.02 1 40 40 40 ARG N N 124.606 0.002 1 41 40 40 ARG H H 8.824 0.02 1 42 40 40 ARG HE H 9.515 0.02 1 43 42 42 ILE H H 7.321 0.02 1 44 44 44 PHE H H 8.049 0.02 1 45 47 47 CYS N N 127.125 0.002 1 46 47 47 CYS H H 8.607 0.02 1 47 48 48 ALA N N 121.310 0.002 1 48 49 49 ALA N N 130.292 0.002 1 49 49 49 ALA H H 8.325 0.02 1 50 50 50 GLY H H 8.686 0.02 1 51 52 52 MET N N 118.278 0.002 1 52 52 52 MET H H 9.111 0.02 1 53 54 54 LYS H H 8.926 0.02 1 54 56 56 ARG HE H 7.904 0.02 1 55 69 69 GLY N N 114.377 0.002 1 56 70 70 PHE N N 111.466 0.002 1 57 71 71 GLY H H 7.387 0.02 1 58 72 72 LYS H H 6.970 0.02 1 59 74 74 GLY N N 109.625 0.002 1 60 77 77 ASP H H 7.986 0.02 1 61 81 81 ARG HE H 9.925 0.02 1 62 90 90 ALA N N 121.438 0.002 1 63 91 91 TYR N N 117.161 0.002 1 64 94 94 ASN N N 124.184 0.002 1 65 94 94 ASN ND2 N 112.814 0.002 1 66 94 94 ASN HD21 H 7.368 0.02 1 67 94 94 ASN HD22 H 6.857 0.02 1 68 96 96 HIS N N 117.489 0.002 1 69 96 96 HIS H H 8.112 0.02 1 70 97 97 ALA H H 7.383 0.02 1 71 98 98 LYS N N 127.480 0.02 1 72 98 98 LYS H H 8.022 0.002 1 73 46 46 VAL N N 127.139 0.002 1 74 63 63 LYS H H 7.577 0.02 1 stop_ save_