data_4121 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Assignment of the Isl-1 Homeodomain ; _BMRB_accession_number 4121 _BMRB_flat_file_name bmr4121.str _Entry_type original _Submission_date 1998-03-09 _Accession_date 1998-03-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The data reported here represent the chemical shift assignment of the Isl-1 homeodomain (residues 2-66) obtained from various homonuclear and heteronuclear NMR experiments. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ippel Johannes H. . 2 Larsson Goran . . 3 Behravan Gity . . 4 Lundqvist Martin . . 5 Lycksell Per-Olof . . 6 Schleucher Juergen . . 7 Zdunek Janusz . . 8 Wijmenga Sybren S. . 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" 404 "13C chemical shifts" 162 "15N chemical shifts" 68 "coupling constants" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1998-10-09 original author . stop_ _Original_release_date 1998-10-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Ippel, J.H., Larsson, G., Behravan, G., Lundqvist, M., Lycksell , P.-O., Schleucher, J., Zdunek, J., and Wijmenga, S.S., "1H, 13C and 15N Assignment of the Isl-1 Homeodomain," J. Biomol. NMR 12, 357-359 (1998). ; _Citation_title '1H, 13C and 15N Assignment of the Isl-1 Homeodomain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98424560 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ippel Johannes H. . 2 Larsson Goran . . 3 Behravan Gity . . 4 Lundqvist Martin . . 5 Lycksell Per-Olof . . 6 Schleucher Juergen . . 7 Zdunek Janusz . . 8 Wijmenga Sybren S. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 12 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 357 _Page_last 359 _Year 1998 _Details . loop_ _Keyword alpha-helix assignment DNA-binding homeodomain Isl-1 NMR NMR protein spectroscopy stop_ save_ ################################## # Molecular system description # ################################## save_system_Isl-1-HD _Saveframe_category molecular_system _Mol_system_name 'Isl-1 homeodomain' _Abbreviation_common Isl-1-HD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Isl-1-HD $Isl-1-HD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Isl-1-HD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Isl-1 homeodomain' _Name_variant 'Isl-1-HD (residues 1-66)' _Abbreviation_common Isl-1-HD _Molecular_mass 7860 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; MKTTRVRTVLNEKQLHTLRT CYAANPRPDALMKEQLVEMT GLSPRVIRVWFQNKRCKDKK RSIMMK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 LYS 3 3 THR 4 4 THR 5 5 ARG 6 6 VAL 7 7 ARG 8 8 THR 9 9 VAL 10 10 LEU 11 11 ASN 12 12 GLU 13 13 LYS 14 14 GLN 15 15 LEU 16 16 HIS 17 17 THR 18 18 LEU 19 19 ARG 20 20 THR 21 21 CYS 22 22 TYR 23 23 ALA 24 24 ALA 25 25 ASN 26 26 PRO 27 27 ARG 28 28 PRO 29 29 ASP 30 30 ALA 31 31 LEU 32 32 MET 33 33 LYS 34 34 GLU 35 35 GLN 36 36 LEU 37 37 VAL 38 38 GLU 39 39 MET 40 40 THR 41 41 GLY 42 42 LEU 43 43 SER 44 44 PRO 45 45 ARG 46 46 VAL 47 47 ILE 48 48 ARG 49 49 VAL 50 50 TRP 51 51 PHE 52 52 GLN 53 53 ASN 54 54 LYS 55 55 ARG 56 56 CYS 57 57 LYS 58 58 ASP 59 59 LYS 60 60 LYS 61 61 ARG 62 62 SER 63 63 ILE 64 64 MET 65 65 MET 66 66 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 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 1BW5 "The Nmr Solution Structure Of The Homeodomain Of The Rat Insulin Gene Enhancer Protein Isl-1, 50 Structures" 98.48 66 100.00 100.00 4.33e-39 DBJ BAA04670 "insulin gene enhancer binding protein [Danio rerio]" 98.48 349 96.92 98.46 4.32e-35 DBJ BAA07485 "zfIsl-3 [Danio rerio]" 98.48 358 96.92 98.46 3.98e-35 DBJ BAB29088 "unnamed protein product [Mus musculus]" 98.48 359 96.92 100.00 8.96e-36 DBJ BAC41153 "unnamed protein product [Mus musculus]" 98.48 349 98.46 98.46 1.21e-34 DBJ BAC57891 "transcription factor islet-1 isoform beta [Mus musculus]" 98.48 326 100.00 100.00 1.23e-36 EMBL CAA37349 "insulin gene enhancer binding protein [Rattus rattus]" 98.48 313 100.00 100.00 1.49e-36 EMBL CAB38446 "Lim-homeodomain protein Islet1 [Mus musculus]" 98.48 349 100.00 100.00 1.67e-36 EMBL CAI11499 "islet 3 [Danio rerio]" 98.48 358 96.92 98.46 3.98e-35 EMBL CDQ88523 "unnamed protein product [Oncorhynchus mykiss]" 98.48 363 96.92 98.46 1.35e-34 EMBL CDQ89879 "unnamed protein product [Oncorhynchus mykiss]" 98.48 363 96.92 98.46 1.11e-34 GB AAA62161 "amino acid feature: homeodomain, bp 647 .. 826; amino acid feature: LIM1, bp 155 .. 307; amino acid feature: LIM2, bp 341 .. 49" 98.48 360 96.92 100.00 6.80e-36 GB AAA62171 "amino acid feature: LIM1, bp 331 .. 483; amino acid feature: LIM2, bp 517 .. 669; amino acid feature: homeodomain, bp 820 .. 99" 98.48 349 100.00 100.00 1.74e-36 GB AAA62172 "sequence encoding 37 predicted 5' amino acids has not been determined, partial [Gallus gallus]" 98.48 319 96.92 100.00 9.83e-35 GB AAA80274 "LIM domain homeobox protein, partial [Danio rerio]" 72.73 167 97.92 97.92 6.53e-23 GB AAA80275 "LIM domain homeobox protein, partial [Danio rerio]" 72.73 167 97.92 97.92 4.18e-23 PIR I67418 "transcription factor isl-1 - hamster" 98.48 349 100.00 100.00 1.67e-36 PRF 1608207A "insulin gene enhancer binding protein Isl-1" 98.48 349 100.00 100.00 1.67e-36 REF NP_001092600 "insulin gene enhancer protein ISL-1 [Bos taurus]" 98.48 349 100.00 100.00 1.67e-36 REF NP_001104188 "ISL LIM homeobox 1 [Xenopus laevis]" 98.48 354 96.92 100.00 1.77e-35 REF NP_001159513 "insulin gene enhancer protein ISL-2 [Xenopus (Silurana) tropicalis]" 98.48 333 96.92 100.00 7.55e-36 REF NP_002193 "insulin gene enhancer protein ISL-1 [Homo sapiens]" 98.48 349 100.00 100.00 1.67e-36 REF NP_059035 "insulin gene enhancer protein ISL-1 [Rattus norvegicus]" 98.48 349 100.00 100.00 1.67e-36 SP P50211 "RecName: Full=Insulin gene enhancer protein ISL-1; Short=Islet-1" 98.48 349 100.00 100.00 1.74e-36 SP P50480 "RecName: Full=Insulin gene enhancer protein ISL-2; Short=Islet-2" 98.48 360 96.92 100.00 6.80e-36 SP P53405 "RecName: Full=Insulin gene enhancer protein isl-1; Short=Islet-1" 98.48 349 96.92 98.46 4.32e-35 SP P53407 "RecName: Full=Insulin gene enhancer protein isl-2b; Short=Islet-2B; AltName: Full=Insulin gene enhancer protein isl-3; Short=Is" 98.48 358 96.92 98.46 3.98e-35 SP P53408 "RecName: Full=Insulin gene enhancer protein ISL-2A; Short=Islet-2A" 98.48 358 96.92 96.92 7.35e-35 TPG DAA17547 "TPA: ISL LIM homeobox 2 [Bos taurus]" 98.48 359 96.92 100.00 3.53e-35 TPG DAA17902 "TPA: islet-1 [Bos taurus]" 98.48 349 100.00 100.00 1.67e-36 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Tissue $Isl-1-HD Rat 10117 Eukaryota Metazoa Rattus rattus pancreas 'pancreatic endocrine' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Isl-1-HD 'recombinant technology' 'E. coli' Escherichia coli BL21(DE)3/pLysS plasmid pET11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Isl-1-HD 0.8 mM . DTT 10 mM . NaCl 25 mM . Na2HPO4/NaH2PO4 25 mM . D2O 10 % . H2O 90 % . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Isl-1-HD 0.45 mM [U-15N] DTT 10 mM . NaCl 25 mM . Na2HPO4/NaH2PO4 25 mM . D2O 10 % . H2O 90 % . stop_ save_ save_sample_three _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Isl-1-HD 1.8 mM [U-15N;U-13C] DTT 10 mM . NaCl 25 mM . Na2HPO4/NaH2PO4 25 mM . D2O 10 % . H2O 90 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX600 _Field_strength 600 _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . n/a temperature 281 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 external indirect . . . 0.251449453 DSS H 1 'methyl protons' ppm 0.00 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 external 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_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one $sample_two $sample_three stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name Isl-1-HD _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 LYS HA H 4.35 0.02 1 2 . 2 LYS HB2 H 1.77 0.02 2 3 . 2 LYS HB3 H 1.77 0.02 2 4 . 2 LYS HG2 H 1.36 0.02 2 5 . 2 LYS HG3 H 1.36 0.02 2 6 . 2 LYS HD2 H 1.61 0.02 2 7 . 2 LYS HD3 H 1.61 0.02 2 8 . 2 LYS HE2 H 2.90 0.02 2 9 . 2 LYS HE3 H 2.90 0.02 2 10 . 2 LYS CA C 56.53 0.1 1 11 . 2 LYS CB C 33.21 0.1 1 12 . 3 THR H H 8.443 0.01 1 13 . 3 THR HA H 4.32 0.02 1 14 . 3 THR HB H 4.11 0.02 1 15 . 3 THR HG2 H 1.11 0.02 1 16 . 3 THR CA C 61.82 0.1 1 17 . 3 THR CB C 69.86 0.1 1 18 . 3 THR CG2 C 21.6 0.1 1 19 . 3 THR N N 117.41 0.1 1 20 . 4 THR H H 8.338 0.01 1 21 . 4 THR HA H 4.26 0.02 1 22 . 4 THR HB H 4.08 0.02 1 23 . 4 THR HG2 H 1.10 0.02 1 24 . 4 THR CA C 61.88 0.1 1 25 . 4 THR CB C 69.79 0.1 1 26 . 4 THR CG2 C 21.6 0.1 1 27 . 4 THR N N 118.21 0.1 1 28 . 5 ARG H H 8.487 0.01 1 29 . 5 ARG HA H 4.28 0.02 1 30 . 5 ARG HB2 H 1.69 0.02 2 31 . 5 ARG HB3 H 1.69 0.02 2 32 . 5 ARG HG2 H 1.50 0.02 2 33 . 5 ARG HG3 H 1.50 0.02 2 34 . 5 ARG HD2 H 3.09 0.02 2 35 . 5 ARG HD3 H 3.09 0.02 2 36 . 5 ARG CA C 55.98 0.1 1 37 . 5 ARG CB C 30.97 0.1 1 38 . 5 ARG N N 125.02 0.1 1 39 . 6 VAL H H 8.387 0.01 1 40 . 6 VAL HA H 3.98 0.02 1 41 . 6 VAL HB H 1.94 0.02 1 42 . 6 VAL HG1 H 0.86 0.02 2 43 . 6 VAL HG2 H 0.84 0.02 2 44 . 6 VAL CA C 62.29 0.1 1 45 . 6 VAL CB C 32.77 0.1 1 46 . 6 VAL CG1 C 20.87 0.1 2 47 . 6 VAL CG2 C 21.29 0.1 2 48 . 6 VAL N N 123.58 0.1 1 49 . 7 ARG H H 8.595 0.01 1 50 . 7 ARG HA H 4.34 0.02 1 51 . 7 ARG HB2 H 1.71 0.02 2 52 . 7 ARG HB3 H 1.71 0.02 2 53 . 7 ARG HG2 H 1.53 0.02 2 54 . 7 ARG HG3 H 1.53 0.02 2 55 . 7 ARG HD2 H 3.09 0.02 2 56 . 7 ARG HD3 H 3.09 0.02 2 57 . 7 ARG CA C 55.92 0.1 1 58 . 7 ARG CB C 31.06 0.1 1 59 . 7 ARG N N 126.70 0.1 1 60 . 8 THR H H 8.486 0.01 1 61 . 8 THR HA H 4.19 0.02 1 62 . 8 THR HB H 3.98 0.02 1 63 . 8 THR HG2 H 1.12 0.02 1 64 . 8 THR CA C 62.43 0.1 1 65 . 8 THR CB C 69.74 0.1 1 66 . 8 THR CG2 C 21.68 0.1 1 67 . 8 THR N N 119.42 0.1 1 68 . 9 VAL H H 8.471 0.01 1 69 . 9 VAL HA H 4.05 0.02 1 70 . 9 VAL HB H 1.96 0.02 1 71 . 9 VAL HG1 H 0.83 0.02 2 72 . 9 VAL HG2 H 0.82 0.02 2 73 . 9 VAL CA C 62.17 0.1 1 74 . 9 VAL CB C 32.81 0.1 1 75 . 9 VAL CG1 C 20.69 0.1 2 76 . 9 VAL CG2 C 21.19 0.1 2 77 . 9 VAL N N 126.31 0.1 1 78 . 10 LEU H H 8.405 0.01 1 79 . 10 LEU HA H 4.44 0.02 1 80 . 10 LEU HB2 H 1.57 0.02 2 81 . 10 LEU HB3 H 1.57 0.02 2 82 . 10 LEU HG H 1.29 0.02 1 83 . 10 LEU HD1 H 0.66 0.02 2 84 . 10 LEU HD2 H 0.54 0.02 2 85 . 10 LEU CA C 54.89 0.1 1 86 . 10 LEU CB C 42.94 0.1 1 87 . 10 LEU CD1 C 26.10 0.1 2 88 . 10 LEU CD2 C 25.33 0.1 2 89 . 10 LEU N N 127.41 0.1 1 90 . 11 ASN H H 8.561 0.01 1 91 . 11 ASN HA H 4.75 0.02 1 92 . 11 ASN HB2 H 2.72 0.02 2 93 . 11 ASN HB3 H 3.20 0.02 2 94 . 11 ASN HD21 H 7.509 0.01 2 95 . 11 ASN HD22 H 7.117 0.01 2 96 . 11 ASN CA C 51.27 0.1 1 97 . 11 ASN CB C 39.02 0.1 1 98 . 11 ASN N N 119.89 0.1 1 99 . 11 ASN ND2 N 112.42 0.1 1 100 . 12 GLU H H 8.583 0.01 1 101 . 12 GLU HA H 3.91 0.02 1 102 . 12 GLU HB2 H 1.95 0.02 2 103 . 12 GLU HB3 H 1.95 0.02 2 104 . 12 GLU HG2 H 2.27 0.02 2 105 . 12 GLU HG3 H 2.27 0.02 2 106 . 12 GLU CA C 59.96 0.1 1 107 . 12 GLU CB C 29.44 0.1 1 108 . 12 GLU N N 116.98 0.1 1 109 . 13 LYS H H 8.097 0.01 1 110 . 13 LYS HA H 4.08 0.02 1 111 . 13 LYS HB2 H 1.79 0.02 2 112 . 13 LYS HB3 H 1.79 0.02 2 113 . 13 LYS HG2 H 1.38 0.02 2 114 . 13 LYS HG3 H 1.38 0.02 2 115 . 13 LYS HD2 H 1.61 0.02 2 116 . 13 LYS HD3 H 1.61 0.02 2 117 . 13 LYS HE2 H 2.90 0.02 2 118 . 13 LYS HE3 H 2.90 0.02 2 119 . 13 LYS CA C 59.64 0.1 1 120 . 13 LYS CB C 32.13 0.1 1 121 . 13 LYS N N 121.92 0.1 1 122 . 14 GLN H H 8.558 0.01 1 123 . 14 GLN HA H 3.80 0.02 1 124 . 14 GLN HB2 H 2.28 0.02 2 125 . 14 GLN HB3 H 2.28 0.02 2 126 . 14 GLN HG2 H 2.77 0.02 2 127 . 14 GLN HG3 H 2.77 0.02 2 128 . 14 GLN HE21 H 7.643 0.01 2 129 . 14 GLN HE22 H 6.921 0.01 2 130 . 14 GLN CA C 59.05 0.1 1 131 . 14 GLN CB C 28.59 0.1 1 132 . 14 GLN N N 120.56 0.1 1 133 . 14 GLN NE2 N 113.20 0.1 1 134 . 15 LEU H H 8.409 0.01 1 135 . 15 LEU HA H 3.59 0.02 1 136 . 15 LEU HB2 H 1.58 0.02 2 137 . 15 LEU HB3 H 1.58 0.02 2 138 . 15 LEU HG H 1.41 0.02 4 139 . 15 LEU HD1 H 0.82 0.02 2 140 . 15 LEU HD2 H 0.81 0.02 2 141 . 15 LEU CA C 57.98 0.1 1 142 . 15 LEU CB C 41.92 0.1 1 143 . 15 LEU CD1 C 24.98 0.1 2 144 . 15 LEU CD2 C 24.78 0.1 2 145 . 15 LEU N N 118.01 0.1 1 146 . 16 HIS H H 8.239 0.01 1 147 . 16 HIS HA H 4.19 0.02 1 148 . 16 HIS HB2 H 3.15 0.02 2 149 . 16 HIS HB3 H 3.15 0.02 2 150 . 16 HIS CA C 60.27 0.1 1 151 . 16 HIS CB C 29.67 0.1 1 152 . 16 HIS N N 118.63 0.1 1 153 . 17 THR H H 8.153 0.01 1 154 . 17 THR HA H 3.60 0.02 1 155 . 17 THR HB H 4.05 0.02 1 156 . 17 THR HG2 H 1.01 0.02 1 157 . 17 THR CA C 67.11 0.1 1 158 . 17 THR CB C 68.33 0.1 1 159 . 17 THR CG2 C 22.70 0.2 1 160 . 17 THR N N 119.57 0.1 1 161 . 18 LEU H H 7.969 0.01 1 162 . 18 LEU HA H 3.43 0.02 1 163 . 18 LEU HB2 H 0.57 0.02 1 164 . 18 LEU HB3 H -0.70 0.02 1 165 . 18 LEU HG H 1.23 0.02 1 166 . 18 LEU HD1 H -0.38 0.02 1 167 . 18 LEU HD2 H 0.49 0.02 1 168 . 18 LEU CA C 58.81 0.1 1 169 . 18 LEU CB C 38.45 0.1 1 170 . 18 LEU CD1 C 23.12 0.1 1 171 . 18 LEU CD2 C 24.51 0.1 1 172 . 18 LEU N N 122.29 0.1 1 173 . 19 ARG H H 8.629 0.01 1 174 . 19 ARG HA H 3.87 0.02 1 175 . 19 ARG HB2 H 1.84 0.04 2 176 . 19 ARG HB3 H 1.84 0.04 2 177 . 19 ARG HG2 H 1.64 0.02 2 178 . 19 ARG HG3 H 1.64 0.02 2 179 . 19 ARG HD2 H 3.08 0.02 2 180 . 19 ARG HD3 H 3.08 0.02 2 181 . 19 ARG CA C 60.51 0.1 1 182 . 19 ARG CB C 30.65 0.1 1 183 . 19 ARG N N 117.53 0.1 1 184 . 20 THR H H 8.143 0.01 1 185 . 20 THR HA H 3.78 0.02 1 186 . 20 THR HB H 4.04 0.02 1 187 . 20 THR HG2 H 1.04 0.02 1 188 . 20 THR CA C 66.77 0.1 1 189 . 20 THR CB C 68.60 0.1 1 190 . 20 THR CG2 C 21.27 0.1 1 191 . 20 THR N N 116.92 0.1 1 192 . 21 CYS H H 7.820 0.01 1 193 . 21 CYS HA H 4.24 0.02 1 194 . 21 CYS HB2 H 3.01 0.02 2 195 . 21 CYS HB3 H 3.09 0.02 2 196 . 21 CYS CA C 63.14 0.1 1 197 . 21 CYS CB C 26.91 0.1 1 198 . 21 CYS N N 122.22 0.1 1 199 . 22 TYR H H 8.891 0.01 1 200 . 22 TYR HA H 4.10 0.02 1 201 . 22 TYR HB2 H 3.05 0.02 2 202 . 22 TYR HB3 H 3.05 0.02 2 203 . 22 TYR HD1 H 7.03 0.02 3 204 . 22 TYR HD2 H 7.03 0.02 3 205 . 22 TYR HE1 H 6.73 0.02 3 206 . 22 TYR HE2 H 6.73 0.02 3 207 . 22 TYR CA C 61.87 0.1 1 208 . 22 TYR CB C 38.58 0.1 1 209 . 22 TYR N N 120.38 0.1 1 210 . 23 ALA H H 7.696 0.01 1 211 . 23 ALA HA H 3.94 0.02 1 212 . 23 ALA HB H 1.43 0.02 1 213 . 23 ALA CA C 54.18 0.1 1 214 . 23 ALA CB C 18.34 0.1 1 215 . 23 ALA N N 117.01 0.1 1 216 . 24 ALA H H 7.086 0.01 1 217 . 24 ALA HA H 4.26 0.02 1 218 . 24 ALA HB H 1.43 0.02 1 219 . 24 ALA CA C 53.35 0.1 1 220 . 24 ALA CB C 19.71 0.1 1 221 . 24 ALA N N 118.25 0.1 1 222 . 25 ASN H H 8.243 0.01 1 223 . 25 ASN HA H 4.68 0.02 1 224 . 25 ASN HB2 H 2.75 0.02 2 225 . 25 ASN HB3 H 2.60 0.02 2 226 . 25 ASN HD21 H 7.431 0.01 2 227 . 25 ASN HD22 H 6.786 0.01 2 228 . 25 ASN CA C 50.92 0.2 1 229 . 25 ASN N N 115.54 0.1 1 230 . 25 ASN ND2 N 112.43 0.1 1 231 . 26 PRO HA H 4.20 0.02 1 232 . 26 PRO HB2 H 1.44 0.02 2 233 . 26 PRO HB3 H 1.44 0.02 2 234 . 26 PRO HG2 H 1.68 0.02 2 235 . 26 PRO HG3 H 1.68 0.02 2 236 . 26 PRO HD2 H 3.65 0.02 2 237 . 26 PRO HD3 H 3.27 0.02 2 238 . 26 PRO CA C 63.82 0.1 1 239 . 26 PRO CB C 32.58 0.1 1 240 . 26 PRO CD C 49.95 0.1 1 241 . 27 ARG H H 7.804 0.01 1 242 . 27 ARG HA H 4.47 0.02 1 243 . 27 ARG HB2 H 1.67 0.02 2 244 . 27 ARG HB3 H 1.67 0.02 2 245 . 27 ARG HG2 H 1.42 0.02 2 246 . 27 ARG HG3 H 1.42 0.02 2 247 . 27 ARG CA C 52.99 0.1 1 248 . 27 ARG N N 117.98 0.1 1 249 . 28 PRO HA H 4.08 0.02 1 250 . 28 PRO HB2 H 1.77 0.02 2 251 . 28 PRO HB3 H 1.43 0.02 2 252 . 28 PRO HG2 H 0.92 0.03 2 253 . 28 PRO HG3 H 0.63 0.02 2 254 . 28 PRO HD2 H 3.23 0.02 2 255 . 28 PRO HD3 H 3.04 0.02 2 256 . 28 PRO CA C 62.69 0.1 1 257 . 28 PRO CB C 32.08 0.1 1 258 . 28 PRO CD C 50.75 0.1 1 259 . 29 ASP H H 7.931 0.01 1 260 . 29 ASP HA H 4.42 0.02 1 261 . 29 ASP HB2 H 3.08 0.02 2 262 . 29 ASP HB3 H 2.67 0.02 2 263 . 29 ASP CA C 52.10 0.1 1 264 . 29 ASP CB C 41.03 0.1 1 265 . 29 ASP N N 121.37 0.1 1 266 . 30 ALA H H 8.349 0.01 1 267 . 30 ALA HA H 3.81 0.02 1 268 . 30 ALA HB H 1.35 0.02 1 269 . 30 ALA CA C 55.98 0.1 1 270 . 30 ALA CB C 18.70 0.1 1 271 . 30 ALA N N 119.62 0.1 1 272 . 31 LEU H H 7.837 0.01 1 273 . 31 LEU HA H 4.06 0.02 1 274 . 31 LEU HB2 H 1.55 0.02 2 275 . 31 LEU HB3 H 1.55 0.02 2 276 . 31 LEU HG H 1.41 0.02 1 277 . 31 LEU HD1 H 0.84 0.02 2 278 . 31 LEU HD2 H 0.77 0.02 2 279 . 31 LEU CA C 57.80 0.1 1 280 . 31 LEU CB C 41.00 0.1 1 281 . 31 LEU CD1 C 24.44 0.1 2 282 . 31 LEU CD2 C 24.16 0.1 2 283 . 31 LEU N N 119.37 0.1 1 284 . 32 MET H H 8.286 0.01 1 285 . 32 MET HA H 4.28 0.02 1 286 . 32 MET HB2 H 2.07 0.02 2 287 . 32 MET HB3 H 1.87 0.02 2 288 . 32 MET HG2 H 2.33 0.02 2 289 . 32 MET HG3 H 2.49 0.02 2 290 . 32 MET CA C 57.69 0.1 1 291 . 32 MET CB C 32.17 0.1 1 292 . 32 MET N N 121.33 0.1 1 293 . 33 LYS H H 8.516 0.01 1 294 . 33 LYS HA H 3.64 0.02 1 295 . 33 LYS HB2 H 1.78 0.02 2 296 . 33 LYS HB3 H 1.78 0.02 2 297 . 33 LYS HG2 H 1.32 0.02 2 298 . 33 LYS HG3 H 1.32 0.02 2 299 . 33 LYS CA C 61.53 0.1 1 300 . 33 LYS CB C 31.76 0.1 1 301 . 33 LYS N N 118.63 0.1 1 302 . 34 GLU H H 7.675 0.01 1 303 . 34 GLU HA H 3.92 0.02 1 304 . 34 GLU HB2 H 2.10 0.02 2 305 . 34 GLU HB3 H 2.10 0.02 2 306 . 34 GLU HG2 H 2.37 0.02 2 307 . 34 GLU HG3 H 2.37 0.02 2 308 . 34 GLU CA C 59.70 0.1 1 309 . 34 GLU CB C 29.40 0.1 1 310 . 34 GLU N N 119.22 0.1 1 311 . 35 GLN H H 8.113 0.01 1 312 . 35 GLN HA H 4.05 0.02 1 313 . 35 GLN HB2 H 2.30 0.02 2 314 . 35 GLN HB3 H 2.30 0.02 2 315 . 35 GLN HG2 H 2.50 0.02 2 316 . 35 GLN HG3 H 2.50 0.02 2 317 . 35 GLN HE21 H 7.377 0.01 2 318 . 35 GLN HE22 H 6.766 0.01 2 319 . 35 GLN CA C 58.86 0.1 1 320 . 35 GLN CB C 28.11 0.1 1 321 . 35 GLN N N 121.21 0.1 1 322 . 35 GLN NE2 N 111.50 0.1 1 323 . 36 LEU H H 8.521 0.01 1 324 . 36 LEU HA H 3.95 0.02 1 325 . 36 LEU HB2 H 1.85 0.02 2 326 . 36 LEU HB3 H 1.85 0.02 2 327 . 36 LEU HG H 1.13 0.02 9 328 . 36 LEU HD1 H 0.87 0.02 2 329 . 36 LEU HD2 H 0.82 0.02 2 330 . 36 LEU CA C 58.29 0.1 1 331 . 36 LEU CB C 42.97 0.1 1 332 . 36 LEU CD1 C 26.68 0.1 2 333 . 36 LEU CD2 C 23.76 0.1 2 334 . 36 LEU N N 119.48 0.1 1 335 . 37 VAL H H 7.814 0.01 1 336 . 37 VAL HA H 3.56 0.02 1 337 . 37 VAL HB H 2.26 0.02 1 338 . 37 VAL HG1 H 0.92 0.02 1 339 . 37 VAL HG2 H 0.98 0.02 1 340 . 37 VAL CA C 66.82 0.1 1 341 . 37 VAL CB C 32.10 0.1 1 342 . 37 VAL CG1 C 20.51 0.1 1 343 . 37 VAL CG2 C 23.01 0.1 1 344 . 37 VAL N N 124.69 0.1 1 345 . 38 GLU H H 7.444 0.01 1 346 . 38 GLU HA H 3.94 0.02 1 347 . 38 GLU HB2 H 2.14 0.02 2 348 . 38 GLU HB3 H 2.14 0.02 2 349 . 38 GLU HG2 H 2.24 0.02 2 350 . 38 GLU HG3 H 2.24 0.02 2 351 . 38 GLU CA C 59.29 0.1 1 352 . 38 GLU CB C 29.37 0.1 1 353 . 38 GLU N N 120.44 0.1 1 354 . 39 MET H H 8.487 0.01 1 355 . 39 MET HA H 4.14 0.02 1 356 . 39 MET HB2 H 1.95 0.02 2 357 . 39 MET HB3 H 2.19 0.02 2 358 . 39 MET HG2 H 2.52 0.02 2 359 . 39 MET HG3 H 2.77 0.02 2 360 . 39 MET CA C 58.06 0.2 1 361 . 39 MET N N 114.47 0.1 1 362 . 40 THR H H 7.871 0.01 1 363 . 40 THR HA H 4.56 0.02 1 364 . 40 THR HB H 3.94 0.02 1 365 . 40 THR HG2 H 1.21 0.02 1 366 . 40 THR CA C 62.72 0.1 1 367 . 40 THR CB C 72.17 0.1 1 368 . 40 THR CG2 C 21.10 0.1 1 369 . 40 THR N N 124.78 0.1 1 370 . 41 GLY H H 8.409 0.01 1 371 . 41 GLY HA2 H 3.84 0.02 2 372 . 41 GLY HA3 H 4.09 0.02 2 373 . 41 GLY CA C 46.13 0.1 1 374 . 41 GLY N N 112.14 0.1 1 375 . 42 LEU H H 7.669 0.01 1 376 . 42 LEU HA H 4.42 0.02 1 377 . 42 LEU HB2 H 1.67 0.02 2 378 . 42 LEU HB3 H 1.67 0.02 2 379 . 42 LEU HG H 1.26 0.02 1 380 . 42 LEU HD1 H 0.59 0.02 2 381 . 42 LEU HD2 H 0.79 0.02 2 382 . 42 LEU CA C 53.26 0.1 1 383 . 42 LEU CB C 43.94 0.1 1 384 . 42 LEU CD1 C 25.87 0.1 1 385 . 42 LEU CD2 C 22.79 0.1 1 386 . 42 LEU N N 120.75 0.1 1 387 . 43 SER H H 8.100 0.01 1 388 . 43 SER HA H 4.65 0.02 1 389 . 43 SER HB2 H 3.90 0.02 2 390 . 43 SER HB3 H 3.90 0.02 2 391 . 43 SER CA C 55.64 0.2 1 392 . 43 SER CB C 63.36 0.1 1 393 . 43 SER N N 114.05 0.1 1 394 . 44 PRO HA H 3.98 0.02 1 395 . 44 PRO HB2 H 2.16 0.02 2 396 . 44 PRO HB3 H 2.16 0.02 2 397 . 44 PRO HG2 H 2.06 0.02 2 398 . 44 PRO HG3 H 2.06 0.02 2 399 . 44 PRO HD2 H 3.94 0.02 2 400 . 44 PRO HD3 H 3.80 0.02 2 401 . 44 PRO CA C 65.54 0.1 1 402 . 44 PRO CB C 32.04 0.1 1 403 . 44 PRO CD C 50.32 0.1 1 404 . 45 ARG H H 8.159 0.01 1 405 . 45 ARG HA H 3.95 0.02 1 406 . 45 ARG HB2 H 1.87 0.02 2 407 . 45 ARG HB3 H 1.87 0.02 2 408 . 45 ARG HG2 H 1.65 0.02 2 409 . 45 ARG HG3 H 1.57 0.02 2 410 . 45 ARG HD2 H 3.11 0.02 2 411 . 45 ARG HD3 H 3.11 0.02 2 412 . 45 ARG CA C 59.62 0.1 1 413 . 45 ARG CB C 30.39 0.1 1 414 . 45 ARG N N 117.39 0.1 1 415 . 46 VAL H H 7.493 0.01 1 416 . 46 VAL HA H 3.53 0.02 1 417 . 46 VAL HB H 2.17 0.02 1 418 . 46 VAL HG1 H 0.95 0.02 1 419 . 46 VAL HG2 H 1.02 0.02 1 420 . 46 VAL CA C 66.52 0.1 1 421 . 46 VAL CB C 31.50 0.1 1 422 . 46 VAL CG1 C 22.05 0.1 1 423 . 46 VAL CG2 C 24.03 0.1 1 424 . 46 VAL N N 120.39 0.1 1 425 . 47 ILE H H 7.801 0.01 1 426 . 47 ILE HA H 3.59 0.02 1 427 . 47 ILE HB H 1.79 0.02 1 428 . 47 ILE HG12 H 1.57 0.02 2 429 . 47 ILE HG13 H 1.57 0.02 2 430 . 47 ILE HG2 H 0.93 0.02 1 431 . 47 ILE HD1 H 0.61 0.02 1 432 . 47 ILE CA C 65.54 0.1 1 433 . 47 ILE CB C 38.28 0.1 1 434 . 47 ILE CG2 C 18.15 0.1 1 435 . 47 ILE CD1 C 14.17 0.1 1 436 . 47 ILE N N 119.79 0.1 1 437 . 48 ARG H H 8.294 0.01 1 438 . 48 ARG HA H 4.11 0.02 1 439 . 48 ARG HB2 H 1.90 0.02 2 440 . 48 ARG HB3 H 1.90 0.02 2 441 . 48 ARG HG2 H 1.52 0.02 2 442 . 48 ARG HG3 H 1.52 0.02 2 443 . 48 ARG HD2 H 3.12 0.02 2 444 . 48 ARG HD3 H 3.12 0.02 2 445 . 48 ARG CA C 60.18 0.1 1 446 . 48 ARG CB C 29.99 0.1 1 447 . 48 ARG N N 119.85 0.1 1 448 . 49 VAL H H 8.360 0.01 1 449 . 49 VAL HA H 3.65 0.02 1 450 . 49 VAL HB H 2.08 0.02 1 451 . 49 VAL HG1 H 0.90 0.02 1 452 . 49 VAL HG2 H 1.02 0.02 1 453 . 49 VAL CA C 66.39 0.1 1 454 . 49 VAL CB C 32.06 0.1 1 455 . 49 VAL CG1 C 21.60 0.1 1 456 . 49 VAL CG2 C 23.43 0.1 1 457 . 49 VAL N N 120.23 0.1 1 458 . 50 TRP H H 8.453 0.01 1 459 . 50 TRP HA H 3.90 0.02 1 460 . 50 TRP HB2 H 3.44 0.02 2 461 . 50 TRP HB3 H 3.20 0.02 2 462 . 50 TRP HD1 H 7.04 0.02 1 463 . 50 TRP HE1 H 9.50 0.02 1 464 . 50 TRP HE3 H 6.52 0.02 1 465 . 50 TRP HZ2 H 7.04 0.02 1 466 . 50 TRP HZ3 H 5.65 0.02 1 467 . 50 TRP HH2 H 6.14 0.02 1 468 . 50 TRP CA C 63.44 0.1 1 469 . 50 TRP CB C 28.88 0.1 1 470 . 50 TRP N N 122.12 0.1 1 471 . 50 TRP NE1 N 128.58 0.1 1 472 . 51 PHE H H 8.602 0.01 1 473 . 51 PHE HA H 3.78 0.02 1 474 . 51 PHE HB2 H 3.32 0.02 2 475 . 51 PHE HB3 H 3.32 0.02 2 476 . 51 PHE HD1 H 7.94 0.02 3 477 . 51 PHE HD2 H 7.94 0.02 3 478 . 51 PHE HE1 H 7.41 0.02 3 479 . 51 PHE HE2 H 7.41 0.02 3 480 . 51 PHE HZ H 7.25 0.02 1 481 . 51 PHE CA C 63.39 0.1 1 482 . 51 PHE CB C 39.83 0.1 1 483 . 51 PHE N N 117.70 0.1 1 484 . 52 GLN H H 8.364 0.01 1 485 . 52 GLN HA H 3.91 0.02 1 486 . 52 GLN HB2 H 2.06 0.02 2 487 . 52 GLN HB3 H 2.20 0.02 2 488 . 52 GLN HG2 H 2.39 0.02 2 489 . 52 GLN HG3 H 2.53 0.02 2 490 . 52 GLN HE21 H 7.774 0.01 2 491 . 52 GLN HE22 H 6.885 0.01 2 492 . 52 GLN CA C 59.49 0.1 1 493 . 52 GLN CB C 28.47 0.1 1 494 . 52 GLN N N 119.03 0.1 1 495 . 52 GLN NE2 N 112.50 0.1 1 496 . 53 ASN H H 8.666 0.01 1 497 . 53 ASN HA H 4.24 0.02 1 498 . 53 ASN HB2 H 2.44 0.02 2 499 . 53 ASN HB3 H 2.64 0.02 2 500 . 53 ASN HD21 H 7.553 0.01 2 501 . 53 ASN HD22 H 6.908 0.01 2 502 . 53 ASN CA C 55.58 0.1 1 503 . 53 ASN CB C 37.74 0.1 1 504 . 53 ASN N N 118.69 0.1 1 505 . 53 ASN ND2 N 113.06 0.1 1 506 . 54 LYS H H 7.632 0.01 1 507 . 54 LYS HA H 3.41 0.02 1 508 . 54 LYS HB2 H 0.23 0.04 2 509 . 54 LYS HB3 H 0.87 0.02 2 510 . 54 LYS HG2 H -0.05 0.02 2 511 . 54 LYS HG3 H -0.29 0.02 2 512 . 54 LYS HD2 H 0.74 0.02 2 513 . 54 LYS HD3 H 0.28 0.02 2 514 . 54 LYS CA C 58.14 0.1 1 515 . 54 LYS CB C 31.17 0.1 1 516 . 54 LYS CG C 22.73 0.1 1 517 . 54 LYS CD C 27.69 0.1 1 518 . 54 LYS N N 122.87 0.1 1 519 . 55 ARG H H 8.179 0.01 1 520 . 55 ARG HA H 4.21 0.02 1 521 . 55 ARG HB2 H 1.74 0.02 2 522 . 55 ARG HB3 H 1.74 0.02 2 523 . 55 ARG CA C 60.02 0.02 1 524 . 55 ARG CB C 31.42 0.02 1 525 . 55 ARG N N 117.31 0.1 1 526 . 56 CYS H H 7.795 0.01 1 527 . 56 CYS HA H 4.08 0.02 1 528 . 56 CYS HB2 H 2.93 0.02 2 529 . 56 CYS HB3 H 2.93 0.02 2 530 . 56 CYS CA C 62.10 0.1 1 531 . 56 CYS CB C 26.86 0.1 1 532 . 56 CYS N N 117.73 0.1 1 533 . 57 LYS H H 7.888 0.01 1 534 . 57 LYS HA H 3.95 0.02 1 535 . 57 LYS HB2 H 1.72 0.02 2 536 . 57 LYS HB3 H 1.72 0.02 2 537 . 57 LYS HG2 H 1.32 0.02 2 538 . 57 LYS HG3 H 1.32 0.02 2 539 . 57 LYS HD2 H 1.42 0.02 2 540 . 57 LYS HD3 H 1.42 0.02 2 541 . 57 LYS CA C 58.47 0.1 1 542 . 57 LYS CB C 32.36 0.1 1 543 . 57 LYS N N 121.10 0.1 1 544 . 58 ASP H H 8.077 0.01 1 545 . 58 ASP HA H 4.44 0.02 1 546 . 58 ASP HB2 H 2.66 0.02 2 547 . 58 ASP HB3 H 2.66 0.02 2 548 . 58 ASP CA C 55.58 0.1 1 549 . 58 ASP CB C 40.44 0.1 1 550 . 58 ASP N N 119.93 0.1 1 551 . 59 LYS H H 7.912 0.01 1 552 . 59 LYS HA H 4.10 0.02 1 553 . 59 LYS HB2 H 1.83 0.02 2 554 . 59 LYS HB3 H 1.83 0.02 2 555 . 59 LYS HG2 H 1.43 0.02 2 556 . 59 LYS HG3 H 1.43 0.02 2 557 . 59 LYS HD2 H 1.64 0.02 2 558 . 59 LYS HD3 H 1.64 0.02 2 559 . 59 LYS CA C 57.4 0.2 5 560 . 59 LYS CB C 32.5 0.2 5 561 . 59 LYS N N 121.93 0.1 1 562 . 60 LYS H H 8.00 0.02 5 563 . 60 LYS HA H 4.12 0.02 2 564 . 60 LYS HB2 H 1.80 0.02 2 565 . 60 LYS HB3 H 1.80 0.02 2 566 . 60 LYS HG2 H 1.38 0.02 2 567 . 60 LYS HG3 H 1.38 0.02 2 568 . 60 LYS HD2 H 1.59 0.02 2 569 . 60 LYS HD3 H 1.59 0.02 2 570 . 60 LYS HE2 H 2.91 0.02 2 571 . 60 LYS HE3 H 2.91 0.02 2 572 . 60 LYS CA C 57.4 0.2 5 573 . 60 LYS CB C 32.5 0.2 5 574 . 60 LYS N N 120.45 0.1 5 575 . 61 ARG H H 8.01 0.01 1 576 . 61 ARG HA H 4.18 0.02 1 577 . 61 ARG HB2 H 1.79 0.02 2 578 . 61 ARG HB3 H 1.79 0.02 2 579 . 61 ARG HG2 H 1.58 0.02 2 580 . 61 ARG HG3 H 1.58 0.02 2 581 . 61 ARG HD2 H 3.13 0.02 2 582 . 61 ARG HD3 H 3.13 0.02 2 583 . 61 ARG CA C 56.82 0.1 1 584 . 61 ARG CB C 30.75 0.1 1 585 . 61 ARG N N 120.45 0.1 5 586 . 62 SER H H 8.194 0.01 1 587 . 62 SER HA H 4.33 0.02 1 588 . 62 SER HB2 H 3.83 0.02 2 589 . 62 SER HB3 H 3.83 0.02 2 590 . 62 SER CA C 58.92 0.1 1 591 . 62 SER CB C 63.63 0.1 1 592 . 62 SER N N 116.49 0.1 1 593 . 63 ILE H H 8.003 0.01 1 594 . 63 ILE HA H 4.09 0.02 1 595 . 63 ILE HB H 1.81 0.02 1 596 . 63 ILE HG12 H 1.40 0.02 2 597 . 63 ILE HG13 H 1.14 0.02 2 598 . 63 ILE HG2 H 0.82 0.02 1 599 . 63 ILE HD1 H 0.78 0.02 1 600 . 63 ILE CA C 61.63 0.1 1 601 . 63 ILE CB C 38.60 0.1 1 602 . 63 ILE CG2 C 17.63 0.1 1 603 . 63 ILE CD1 C 13.25 0.1 1 604 . 63 ILE N N 121.84 0.1 1 605 . 64 MET H H 8.229 0.01 1 606 . 64 MET HA H 4.39 0.02 1 607 . 64 MET HB2 H 1.97 0.02 2 608 . 64 MET HB3 H 1.97 0.02 2 609 . 64 MET HG2 H 2.49 0.02 2 610 . 64 MET HG3 H 2.49 0.02 2 611 . 64 MET CA C 55.44 0.1 1 612 . 64 MET CB C 38.60 0.1 1 613 . 64 MET N N 123.26 0.1 1 614 . 65 MET H H 8.274 0.01 1 615 . 65 MET HA H 4.40 0.02 1 616 . 65 MET HB2 H 2.01 0.02 2 617 . 65 MET HB3 H 2.01 0.02 2 618 . 65 MET HG2 H 2.49 0.02 2 619 . 65 MET HG3 H 2.49 0.02 2 620 . 65 MET CA C 55.40 0.1 1 621 . 65 MET CB C 32.73 0.1 1 622 . 65 MET N N 122.37 0.1 1 623 . 66 LYS H H 7.935 0.01 1 624 . 66 LYS HA H 4.38 0.02 1 625 . 66 LYS HB2 H 1.71 0.02 2 626 . 66 LYS HB3 H 1.71 0.02 2 627 . 66 LYS HG2 H 1.32 0.02 2 628 . 66 LYS HG3 H 1.32 0.02 2 629 . 66 LYS HD2 H 1.64 0.02 2 630 . 66 LYS HD3 H 1.64 0.02 2 631 . 66 LYS HE2 H 2.91 0.02 2 632 . 66 LYS HE3 H 2.91 0.02 2 633 . 66 LYS CA C 55.52 0.1 1 634 . 66 LYS N N 127.95 0.1 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Saveframe_category coupling_constants _Details ; Quantitative coupling constants 3J(HNHalpha) (Hz) as measured by a 3D HNHA experiment on a [U-15N] labeled sample. Software used: UXNMR, XEASY Remarks: - For Gly41 the average value 3JHNHA for both HA2 and HA3 signals is given. - Lys60 and Arg61 have near-identical HN and N resonance frequencies, 3JHNHA of Lys60 and Arg61 are therefore indistinguishable from one another. The average value for both residues is listed instead. - 3JHNHA of residues 1 and 2 are not given, because of missing amide proton signals in the proton dimension of the 3D HNHA spectrum. - 3JHNHA of residue 47 is not given, because of overlap on the diagonal with the signal of an impurity. - The minimum threshold value of 3JHNHA is estimated 2.2 Hz in absence of measurable intensity at the HN-Halpha cross peak position. ; loop_ _Sample_label $sample_two stop_ _Sample_conditions_label $sample_conditions_one _Spectrometer_frequency_1H 600 _Mol_system_component_name Isl-1-HD _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 3 THR H 3 THR HA 6.14 . . 0.5 2 3JHNHA 4 THR H 4 THR HA 6.85 . . 0.5 3 3JHNHA 5 ARG H 5 ARG HA 5.65 . . 0.5 4 3JHNHA 6 VAL H 6 VAL HA 7.03 . . 0.5 5 3JHNHA 7 ARG H 7 ARG HA 7.02 . . 0.5 6 3JHNHA 8 THR H 8 THR HA 5.74 . . 0.5 7 3JHNHA 9 VAL H 9 VAL HA 7.88 . . 0.5 8 3JHNHA 10 LEU H 10 LEU HA 7.05 . . 0.5 9 3JHNHA 11 ASN H 11 ASN HA 8.70 . . 0.5 10 3JHNHA 12 GLU H 12 GLU HA 2.27 . . 0.5 11 3JHNHA 13 LYS H 13 LYS HA 5.36 . . 0.5 12 3JHNHA 14 GLN H 14 GLN HA 3.70 . . 0.5 13 3JHNHA 15 LEU H 15 LEU HA 3.38 . . 0.5 14 3JHNHA 16 HIS H 16 HIS HA 3.04 . . 0.5 15 3JHNHA 17 THR H 17 THR HA 3.91 . . 0.5 16 3JHNHA 18 LEU H 18 LEU HA 2.2 . . 0.5 17 3JHNHA 19 ARG H 19 ARG HA 2.52 . . 0.5 18 3JHNHA 20 THR H 20 THR HA 5.26 . . 0.5 19 3JHNHA 21 CYS H 21 CYS HA 3.95 . . 0.5 20 3JHNHA 22 TYR H 22 TYR HA 2.2 . . 0.5 21 3JHNHA 23 ALA H 23 ALA HA 3.3 . . 0.5 22 3JHNHA 24 ALA H 24 ALA HA 8.44 . . 0.5 23 3JHNHA 25 ASN H 25 ASN HA 6.68 . . 0.5 24 3JHNHA 27 ARG H 27 ARG HA 7.56 . . 0.5 25 3JHNHA 29 ASP H 29 ASP HA 6.41 . . 0.5 26 3JHNHA 30 ALA H 30 ALA HA 2.2 . . 0.5 27 3JHNHA 31 LEU H 31 LEU HA 4.94 . . 0.5 28 3JHNHA 32 MET H 32 MET HA 4.4 . . 0.5 29 3JHNHA 33 LYS H 33 LYS HA 2.77 . . 0.5 30 3JHNHA 34 GLU H 34 GLU HA 4.52 . . 0.5 31 3JHNHA 35 GLN H 35 GLN HA 3.83 . . 0.5 32 3JHNHA 36 LEU H 36 LEU HA 2.2 . . 0.5 33 3JHNHA 37 VAL H 37 VAL HA 3.34 . . 0.5 34 3JHNHA 38 GLU H 38 GLU HA 3.25 . . 0.5 35 3JHNHA 39 MET H 39 MET HA 4.48 . . 0.5 36 3JHNHA 40 THR H 40 THR HA 8.40 . . 0.5 37 3JHNHA 41 GLY H 41 GLY HA* 5.15 . . 0.5 38 3JHNHA 42 LEU H 42 LEU HA 6.71 . . 0.5 39 3JHNHA 43 SER H 43 SER HA 4.58 . . 0.5 40 3JHNHA 45 ARG H 45 ARG HA 2.55 . . 0.5 41 3JHNHA 46 VAL H 46 VAL HA 4.20 . . 0.5 42 3JHNHA 48 ARG H 48 ARG HA 2.59 . . 0.5 43 3JHNHA 49 VAL H 49 VAL HA 3.83 . . 0.5 44 3JHNHA 50 TRP H 50 TRP HA 3.50 . . 0.5 45 3JHNHA 51 PHE H 51 PHE HA 2.75 . . 0.5 46 3JHNHA 52 GLN H 52 GLN HA 2.2 . . 0.5 47 3JHNHA 53 ASN H 53 ASN HA 2.2 . . 0.5 48 3JHNHA 54 LYS H 54 LYS HA 2.49 . . 0.5 49 3JHNHA 55 ARG H 55 ARG HA 2.81 . . 0.5 50 3JHNHA 56 CYS H 56 CYS HA 3.52 . . 0.5 51 3JHNHA 57 LYS H 57 LYS HA 4.64 . . 0.5 52 3JHNHA 58 ASP H 58 ASP HA 4.37 . . 0.5 53 3JHNHA 59 LYS H 59 LYS HA 4.74 . . 0.5 54 3JHNHA 60 LYS H 60 LYS HA 5.90 . . 0.5 55 3JHNHA 61 ARG H 61 ARG HA 5.90 . . 0.5 56 3JHNHA 62 SER H 62 SER HA 6.23 . . 0.5 57 3JHNHA 63 ILE H 63 ILE HA 7.01 . . 0.5 58 3JHNHA 64 MET H 64 MET HA 7.10 . . 0.5 59 3JHNHA 65 MET H 65 MET HA 6.67 . . 0.5 60 3JHNHA 66 LYS H 66 LYS HA 7.73 . . 0.5 stop_ save_