data_4121 #Corrected using PDB structure: 1BW5_ # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 2 K HA 4.41 3.54 # 4 T HA 4.32 3.37 # 65 M HA 4.46 3.11 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 21 C CB 26.77 31.81 # 64 M CB 38.46 32.62 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 8 T N 117.76 107.39 # 40 T N 123.12 111.83 # 65 M N 120.71 133.08 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.06 -0.23 -0.14 N/A -1.66 -0.20 # #bmr4121.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4121.str file): #HA CA CB CO N HN #N/A -0.19 -0.19 N/A -1.66 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.18 +/-0.30 N/A +/-0.55 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.603 0.966 0.991 N/A 0.489 0.424 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.108 0.707 1.159 N/A 2.113 0.258 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Assignment of the Isl-1 Homeodomain ; 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_ _BMRB_accession_number 4121 _BMRB_flat_file_name bmr4121.str _Entry_type new _Submission_date 1998-03-09 _Accession_date 1998-03-09 _Entry_origination author _NMR_STAR_version 2.1 _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_ _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_ 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 _MEDLINE_UI_code 98424560 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 _Page_first 357 _Page_last 359 _Year 1998 loop_ _Keyword Isl-1 protein homeodomain DNA-binding NMR spectroscopy NMR assignment alpha-helix 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 loop_ _Mol_system_component_name _Mol_label Isl-1-HD $Isl-1-HD stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1BW5 "The Nmr Solution Structure Of The Homeodomain Of The Rat Insulin Gene Enhancer Protein Isl-1, 50 Structures" . stop_ 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 ############################## # 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 2004-07-29 _Sequence_homology_query_revised_last_date 2004-06-03 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 TheHomeodomain Of The Rat Insulin Gene Enhancer ProteinIsl-1, 50 Structures" 100.00 66 100 100 3e-31 DBJ BAC57891.1 "transcription factor islet-1 isoformbeta [Mus musculus]" 20.25 326 100 100 3e-31 DBJ BAC41153.1 "unnamed protein product [Mus musculus]" 18.91 349 98 98 5e-30 EMBL CAA37349.1 "insulin gene enhancer binding protein[Rattus rattus]" 21.09 313 100 100 3e-31 EMBL CAB38446.1 "Lim-homeodomain protein Islet1 [Musmusculus]" 18.91 349 100 100 3e-31 GenBank AAA62171.1 "amino acid feature: LIM1, bp 331 .. 483;amino acid feature: LIM2, bp 517 .. 669; amino acidfeature: homeodomain, bp 820 .. 999" 18.91 349 100 100 3e-31 GenBank AAB30128.1 "homeobox [Rattus sp.]" 18.91 349 100 100 3e-31 GenBank AAD14064.1 "homeobox [Homo sapiens]" 18.91 349 100 100 3e-31 GenBank AAH31213.1 "ISL1 protein [Homo sapiens]" 18.91 349 100 100 3e-31 GenBank AAP20776.1 "Isl-1 [Cricetulus sp.]" 18.91 349 100 100 3e-31 PIR I50369 "transcription factor isl-1 - chicken" 18.91 349 100 100 3e-31 PIR I53277 "transcription factor isl-1 - human" 18.91 349 100 100 3e-31 PIR I67417 "transcription factor isl-1 - rat" 18.91 349 100 100 3e-31 PIR I67418 "transcription factor isl-1 - hamster" 18.91 349 100 100 3e-31 PRF 1608207A "insulin gene enhancer binding protein Isl-1" 18.91 349 100 100 3e-31 REF NP_002193.1 "islet-1 [Homo sapiens]" 19.08 346 100 100 3e-31 REF NP_059035.1 "ISL1 transcription factor,LIM/homeodomain 1; islet-1; isl-1=homeobox; ISL1transcription factor LIM/homeodomain; ISL1 transcriptionfactor LIM/homeodomain (islet-1) [Rattus norvegicus]" 18.91 349 100 100 3e-31 REF NP_990745.1 "domesticus (clone 1.7 kB) islet-1[Gallus gallus]" 18.91 349 100 100 3e-31 REF NP_067434.2 "ISL1 transcription factor,LIM/homeodomain (islet 1); insulin related protein; ISL1transcription factor, LIM/homeodomain, (islet-1); Islet1; Lim-homeodomain protein Islet1; ISL1 transcriptionfactor, LIM/homeodomain (islet-1) [Mus musculus]" 18.91 349 98 98 5e-30 SWISS-PROT P50211 "ISL1_CHICK Insulin gene enhancer protein ISL-1(Islet-1)" 18.91 349 100 100 3e-31 SWISS-PROT P61371 "ISL1_HUMAN Insulin gene enhancer proteinISL-1 (Islet-1)" 18.91 349 100 100 3e-31 SWISS-PROT P61372 "ISL1_MOUSE Insulin gene enhancer proteinISL-1 (Islet-1)" 18.91 349 100 100 3e-31 SWISS-PROT P61373 "ISL1_MESAU Insulin gene enhancer proteinISL-1 (Islet-1)" 18.91 349 100 100 3e-31 SWISS-PROT P61374 "ISL1_RAT Insulin gene enhancer protein ISL-1(Islet-1)" 18.91 349 100 100 3e-31 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 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 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 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 save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 ? n/a temperature 8 ? C stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _Indirect_shift_ratio DSS H 1 methyl ppm 0.00 external direct . DSS N 15 methyl ppm 0.00 external indirect 0.101329118 DSS C 13 methyl ppm 0.00 external indirect 0.251449453 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts 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 loop_ _Atom_shift_assign_ID _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 56.34 0.1 1 11 2 LYS CB C 33.02 0.1 1 12 3 THR H H 8.44 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 61.63 0.1 1 17 3 THR CB C 69.67 0.1 1 18 3 THR CG2 C 21.41 0.1 1 19 3 THR N N 115.75 0.1 1 20 4 THR H H 8.34 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 61.69 0.1 1 25 4 THR CB C 69.60 0.1 1 26 4 THR CG2 C 21.41 0.1 1 27 4 THR N N 116.55 0.1 1 28 5 ARG H H 8.49 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 55.79 0.1 1 37 5 ARG CB C 30.78 0.1 1 38 5 ARG N N 123.36 0.1 1 39 6 VAL H H 8.39 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 62.10 0.1 1 45 6 VAL CB C 32.58 0.1 1 46 6 VAL CG1 C 20.68 0.1 2 47 6 VAL CG2 C 21.10 0.1 2 48 6 VAL N N 121.92 0.1 1 49 7 ARG H H 8.60 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 55.73 0.1 1 58 7 ARG CB C 30.87 0.1 1 59 7 ARG N N 125.04 0.1 1 60 8 THR H H 8.49 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 62.24 0.1 1 65 8 THR CB C 69.55 0.1 1 66 8 THR CG2 C 21.49 0.1 1 67 8 THR N N 117.76 0.1 1 68 9 VAL H H 8.47 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 61.98 0.1 1 74 9 VAL CB C 32.62 0.1 1 75 9 VAL CG1 C 20.50 0.1 2 76 9 VAL CG2 C 21.00 0.1 2 77 9 VAL N N 124.65 0.1 1 78 10 LEU H H 8.40 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 54.70 0.1 1 86 10 LEU CB C 42.75 0.1 1 87 10 LEU CD1 C 25.91 0.1 2 88 10 LEU CD2 C 25.14 0.1 2 89 10 LEU N N 125.75 0.1 1 90 11 ASN H H 8.56 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 7.51 0.01 2 95 11 ASN HD22 H 7.12 0.01 2 96 11 ASN CA C 51.08 0.1 1 97 11 ASN CB C 38.83 0.1 1 98 11 ASN N N 118.23 0.1 1 99 11 ASN ND2 N 112.42 0.1 1 100 12 GLU H H 8.58 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 59.77 0.1 1 107 12 GLU CB C 29.25 0.1 1 108 12 GLU N N 115.32 0.1 1 109 13 LYS H H 8.10 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 59.45 0.1 1 120 13 LYS CB C 31.94 0.1 1 121 13 LYS N N 120.26 0.1 1 122 14 GLN H H 8.56 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 7.64 0.01 2 129 14 GLN HE22 H 6.92 0.01 2 130 14 GLN CA C 58.86 0.1 1 131 14 GLN CB C 28.40 0.1 1 132 14 GLN N N 118.90 0.1 1 133 14 GLN NE2 N 113.20 0.1 1 134 15 LEU H H 8.41 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 57.79 0.1 1 142 15 LEU CB C 41.73 0.1 1 143 15 LEU CD1 C 24.79 0.1 2 144 15 LEU CD2 C 24.59 0.1 2 145 15 LEU N N 116.35 0.1 1 146 16 HIS H H 8.24 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 60.08 0.1 1 151 16 HIS CB C 29.48 0.1 1 152 16 HIS N N 116.97 0.1 1 153 17 THR H H 8.15 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 66.92 0.1 1 158 17 THR CB C 68.14 0.1 1 159 17 THR CG2 C 22.51 0.2 1 160 17 THR N N 117.91 0.1 1 161 18 LEU H H 7.97 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 58.62 0.1 1 169 18 LEU CB C 38.26 0.1 1 170 18 LEU CD1 C 22.93 0.1 1 171 18 LEU CD2 C 24.32 0.1 1 172 18 LEU N N 120.63 0.1 1 173 19 ARG H H 8.63 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 60.32 0.1 1 182 19 ARG CB C 30.46 0.1 1 183 19 ARG N N 115.87 0.1 1 184 20 THR H H 8.14 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 66.58 0.1 1 189 20 THR CB C 68.41 0.1 1 190 20 THR CG2 C 21.08 0.1 1 191 20 THR N N 115.26 0.1 1 192 21 CYS H H 7.82 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 62.95 0.1 1 197 21 CYS CB C 26.72 0.1 1 198 21 CYS N N 120.56 0.1 1 199 22 TYR H H 8.89 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 61.68 0.1 1 208 22 TYR CB C 38.39 0.1 1 209 22 TYR N N 118.72 0.1 1 210 23 ALA H H 7.70 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 53.99 0.1 1 214 23 ALA CB C 18.15 0.1 1 215 23 ALA N N 115.35 0.1 1 216 24 ALA H H 7.09 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 53.16 0.1 1 221 24 ALA N N 116.59 0.1 1 222 25 ASN H H 8.24 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 7.43 0.01 2 227 25 ASN HD22 H 6.79 0.01 2 228 25 ASN CA C 50.73 0.2 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 63.63 0.1 1 240 26 PRO CD C 49.76 0.1 1 241 27 ARG H H 7.80 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 52.80 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 62.50 0.1 1 257 28 PRO CB C 31.89 0.1 1 258 28 PRO CD C 50.56 0.1 1 259 29 ASP H H 7.93 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 51.91 0.1 1 264 29 ASP CB C 40.84 0.1 1 265 29 ASP N N 119.71 0.1 1 266 30 ALA H H 8.35 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 55.79 0.1 1 270 30 ALA CB C 18.51 0.1 1 271 30 ALA N N 117.96 0.1 1 272 31 LEU H H 7.84 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 57.61 0.1 1 280 31 LEU CB C 40.81 0.1 1 281 31 LEU CD1 C 24.25 0.1 2 282 31 LEU CD2 C 23.97 0.1 2 283 31 LEU N N 117.71 0.1 1 284 32 MET H H 8.29 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 57.50 0.1 1 291 32 MET CB C 31.98 0.1 1 292 32 MET N N 119.67 0.1 1 293 33 LYS H H 8.52 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 61.34 0.1 1 300 33 LYS CB C 31.57 0.1 1 301 33 LYS N N 116.97 0.1 1 302 34 GLU H H 7.67 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 59.51 0.1 1 309 34 GLU CB C 29.21 0.1 1 310 34 GLU N N 117.56 0.1 1 311 35 GLN H H 8.11 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 7.38 0.01 2 318 35 GLN HE22 H 6.77 0.01 2 319 35 GLN CA C 58.67 0.1 1 320 35 GLN CB C 27.92 0.1 1 321 35 GLN N N 119.55 0.1 1 322 35 GLN NE2 N 111.50 0.1 1 323 36 LEU H H 8.52 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 58.10 0.1 1 331 36 LEU CB C 42.78 0.1 1 332 36 LEU CD1 C 26.49 0.1 2 333 36 LEU CD2 C 23.57 0.1 2 334 36 LEU N N 117.82 0.1 1 335 37 VAL H H 7.81 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 66.63 0.1 1 341 37 VAL CB C 31.91 0.1 1 342 37 VAL CG1 C 20.32 0.1 1 343 37 VAL CG2 C 22.82 0.1 1 344 37 VAL N N 123.03 0.1 1 345 38 GLU H H 7.44 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 59.10 0.1 1 353 38 GLU N N 118.78 0.1 1 354 39 MET H H 8.49 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 57.87 0.2 1 361 39 MET N N 112.81 0.1 1 362 40 THR H H 7.87 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 62.53 0.1 1 368 40 THR CG2 C 20.91 0.1 1 369 40 THR N N 123.12 0.1 1 370 41 GLY H H 8.41 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 45.94 0.1 1 374 41 GLY N N 110.48 0.1 1 375 42 LEU H H 7.67 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 53.07 0.1 1 383 42 LEU CB C 43.75 0.1 1 384 42 LEU CD1 C 25.68 0.1 1 385 42 LEU CD2 C 22.60 0.1 1 386 42 LEU N N 119.09 0.1 1 387 43 SER H H 8.10 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 55.45 0.2 1 392 43 SER CB C 63.17 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 65.35 0.1 1 402 44 PRO CB C 31.85 0.1 1 403 44 PRO CD C 50.13 0.1 1 404 45 ARG H H 8.16 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 59.43 0.1 1 413 45 ARG CB C 30.20 0.1 1 414 45 ARG N N 115.73 0.1 1 415 46 VAL H H 7.49 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 66.33 0.1 1 421 46 VAL CB C 31.31 0.1 1 422 46 VAL CG1 C 21.86 0.1 1 423 46 VAL CG2 C 23.84 0.1 1 424 46 VAL N N 118.73 0.1 1 425 47 ILE H H 7.80 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 65.35 0.1 1 433 47 ILE CB C 38.09 0.1 1 434 47 ILE CG2 C 17.96 0.1 1 435 47 ILE CD1 C 13.98 0.1 1 436 47 ILE N N 118.13 0.1 1 437 48 ARG H H 8.29 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 59.99 0.1 1 446 48 ARG CB C 29.80 0.1 1 447 48 ARG N N 118.19 0.1 1 448 49 VAL H H 8.36 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 66.20 0.1 1 454 49 VAL CB C 31.87 0.1 1 455 49 VAL CG1 C 21.41 0.1 1 456 49 VAL CG2 C 23.24 0.1 1 457 49 VAL N N 118.57 0.1 1 458 50 TRP H H 8.45 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 63.25 0.1 1 469 50 TRP CB C 28.69 0.1 1 470 50 TRP N N 120.46 0.1 1 471 50 TRP NE1 N 128.58 0.1 1 472 51 PHE H H 8.60 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 63.20 0.1 1 482 51 PHE CB C 39.64 0.1 1 483 51 PHE N N 116.04 0.1 1 484 52 GLN H H 8.36 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 7.77 0.01 2 491 52 GLN HE22 H 6.88 0.01 2 492 52 GLN CA C 59.30 0.1 1 493 52 GLN CB C 28.28 0.1 1 494 52 GLN N N 117.37 0.1 1 495 52 GLN NE2 N 112.50 0.1 1 496 53 ASN H H 8.67 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 7.55 0.01 2 501 53 ASN HD22 H 6.91 0.01 2 502 53 ASN CA C 55.39 0.1 1 503 53 ASN CB C 37.55 0.1 1 504 53 ASN N N 117.03 0.1 1 505 53 ASN ND2 N 113.06 0.1 1 506 54 LYS H H 7.63 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 57.95 0.1 1 515 54 LYS CB C 30.98 0.1 1 516 54 LYS CG C 22.54 0.1 1 517 54 LYS CD C 27.50 0.1 1 518 54 LYS N N 121.21 0.1 1 519 55 ARG H H 8.18 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 59.83 0.02 1 524 55 ARG CB C 31.23 0.02 1 525 55 ARG N N 115.65 0.1 1 526 56 CYS H H 7.79 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 61.91 0.1 1 531 56 CYS CB C 26.67 0.1 1 532 56 CYS N N 116.07 0.1 1 533 57 LYS H H 7.89 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 58.28 0.1 1 542 57 LYS CB C 32.17 0.1 1 543 57 LYS N N 119.44 0.1 1 544 58 ASP H H 8.08 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 55.39 0.1 1 549 58 ASP CB C 40.25 0.1 1 550 58 ASP N N 118.27 0.1 1 551 59 LYS H H 7.91 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 57.21 0.2 5 560 59 LYS CB C 32.31 0.2 5 561 59 LYS N N 120.27 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 57.21 0.2 5 573 60 LYS CB C 32.31 0.2 5 574 60 LYS N N 118.79 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 56.63 0.1 1 584 61 ARG CB C 30.56 0.1 1 585 61 ARG N N 118.79 0.1 5 586 62 SER H H 8.19 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 58.73 0.1 1 591 62 SER CB C 63.44 0.1 1 592 62 SER N N 114.83 0.1 1 593 63 ILE H H 8.00 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 61.44 0.1 1 601 63 ILE CB C 38.41 0.1 1 602 63 ILE CG2 C 17.44 0.1 1 603 63 ILE CD1 C 13.06 0.1 1 604 63 ILE N N 120.18 0.1 1 605 64 MET H H 8.23 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 55.25 0.1 1 612 64 MET CB C 38.41 0.1 1 613 64 MET N N 121.60 0.1 1 614 65 MET H H 8.27 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 55.21 0.1 1 622 65 MET N N 120.71 0.1 1 623 66 LYS H H 7.93 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 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 _Mol_system_component_name Isl-1-HD loop_ _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_value_error 3JHNHA 3 THR H 3 THR HA 6.14 0.5 3JHNHA 4 THR H 4 THR HA 6.85 0.5 3JHNHA 5 ARG H 5 ARG HA 5.65 0.5 3JHNHA 6 VAL H 6 VAL HA 7.03 0.5 3JHNHA 7 ARG H 7 ARG HA 7.02 0.5 3JHNHA 8 THR H 8 THR HA 5.74 0.5 3JHNHA 9 VAL H 9 VAL HA 7.88 0.5 3JHNHA 10 LEU H 10 LEU HA 7.05 0.5 3JHNHA 11 ASN H 11 ASN HA 8.70 0.5 3JHNHA 12 GLU H 12 GLU HA 2.27 0.5 3JHNHA 13 LYS H 13 LYS HA 5.36 0.5 3JHNHA 14 GLN H 14 GLN HA 3.70 0.5 3JHNHA 15 LEU H 15 LEU HA 3.38 0.5 3JHNHA 16 HIS H 16 HIS HA 3.04 0.5 3JHNHA 17 THR H 17 THR HA 3.91 0.5 3JHNHA 18 LEU H 18 LEU HA 2.2 0.5 3JHNHA 19 ARG H 19 ARG HA 2.52 0.5 3JHNHA 20 THR H 20 THR HA 5.26 0.5 3JHNHA 21 CYS H 21 CYS HA 3.95 0.5 3JHNHA 22 TYR H 22 TYR HA 2.2 0.5 3JHNHA 23 ALA H 23 ALA HA 3.3 0.5 3JHNHA 24 ALA H 24 ALA HA 8.44 0.5 3JHNHA 25 ASN H 25 ASN HA 6.68 0.5 3JHNHA 27 ARG H 27 ARG HA 7.56 0.5 3JHNHA 29 ASP H 29 ASP HA 6.41 0.5 3JHNHA 30 ALA H 30 ALA HA 2.2 0.5 3JHNHA 31 LEU H 31 LEU HA 4.94 0.5 3JHNHA 32 MET H 32 MET HA 4.4 0.5 3JHNHA 33 LYS H 33 LYS HA 2.77 0.5 3JHNHA 34 GLU H 34 GLU HA 4.52 0.5 3JHNHA 35 GLN H 35 GLN HA 3.83 0.5 3JHNHA 36 LEU H 36 LEU HA 2.2 0.5 3JHNHA 37 VAL H 37 VAL HA 3.34 0.5 3JHNHA 38 GLU H 38 GLU HA 3.25 0.5 3JHNHA 39 MET H 39 MET HA 4.48 0.5 3JHNHA 40 THR H 40 THR HA 8.40 0.5 3JHNHA 41 GLY H 41 GLY HA* 5.15 0.5 3JHNHA 42 LEU H 42 LEU HA 6.71 0.5 3JHNHA 43 SER H 43 SER HA 4.58 0.5 3JHNHA 45 ARG H 45 ARG HA 2.55 0.5 3JHNHA 46 VAL H 46 VAL HA 4.20 0.5 3JHNHA 48 ARG H 48 ARG HA 2.59 0.5 3JHNHA 49 VAL H 49 VAL HA 3.83 0.5 3JHNHA 50 TRP H 50 TRP HA 3.50 0.5 3JHNHA 51 PHE H 51 PHE HA 2.75 0.5 3JHNHA 52 GLN H 52 GLN HA 2.2 0.5 3JHNHA 53 ASN H 53 ASN HA 2.2 0.5 3JHNHA 54 LYS H 54 LYS HA 2.49 0.5 3JHNHA 55 ARG H 55 ARG HA 2.81 0.5 3JHNHA 56 CYS H 56 CYS HA 3.52 0.5 3JHNHA 57 LYS H 57 LYS HA 4.64 0.5 3JHNHA 58 ASP H 58 ASP HA 4.37 0.5 3JHNHA 59 LYS H 59 LYS HA 4.74 0.5 3JHNHA 60 LYS H 60 LYS HA 5.90 0.5 3JHNHA 61 ARG H 61 ARG HA 5.90 0.5 3JHNHA 62 SER H 62 SER HA 6.23 0.5 3JHNHA 63 ILE H 63 ILE HA 7.01 0.5 3JHNHA 64 MET H 64 MET HA 7.10 0.5 3JHNHA 65 MET H 65 MET HA 6.67 0.5 3JHNHA 66 LYS H 66 LYS HA 7.73 0.5 stop_ save_