data_4199 #Corrected using PDB structure: 1C89A # #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 # 4 S HA 5.44 4.49 # 13 I HA 3.41 4.23 # 34 A HA 3.90 4.69 # 45 V HA 5.38 4.37 # 51 L HA 3.40 4.37 # 57 P HA 3.69 4.56 # 64 E HA 4.17 5.13 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.01 N/A N/A N/A -1.52 -0.28 # #bmr4199.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4199.str file): #HA CA CB CO N HN #N/A N/A N/A N/A -1.52 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 N/A N/A N/A +/-0.51 +/-0.09 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.459 N/A N/A N/A 0.812 0.623 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.160 N/A N/A N/A 2.075 0.372 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Determination of the Solution Structure of the N-Domain Plus Linker of Antarctic Eel Pout Antifreeze Protein RD3 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Miura Kazunori . . 2 Ohgiya Satoru . . 3 Hoshino Tamotsu . . 4 Nemoto Nobuaki . . 5 Odaira Masato . . 6 Nitta Katsutoshi . . 7 Tsuda Sakae . . stop_ _BMRB_accession_number 4199 _BMRB_flat_file_name bmr4199.str _Entry_type new _Submission_date 1998-09-10 _Accession_date 1998-09-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR 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' 415 '15N chemical shifts' 74 'coupling constants' 50 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Determination of the Solution Structure of the N-Domain Plus Linker of Antarctic Eel Pout Antifreeze Protein RD3 ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 99353969 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Miura Kazunori . . 2 Ohgiya Satoru . . 3 Hoshino Tamotsu . . 4 Nemoto Nobuaki . . 5 Odaira Masato . . 6 Nitta Katsutoshi . . 7 Tsuda Sakae . . stop_ _Journal_abbreviation "J. Biochem." _Journal_name_full "Journal of Biochemistry" _Journal_volume 126 _Journal_issue 2 _Page_first 387 _Page_last 394 _Year 1999 loop_ _Keyword "antifreeze protein, thermal hysteresis protein, ice binding protein" stop_ save_ ################################## # Molecular system description # ################################## save_system_N-term_linker_Type_III_Antifreeze_protein_RD3 _Saveframe_category molecular_system _Mol_system_name 'N-term linker Type III Antifreeze protein RD3' _Abbreviation_common RD3-Nl loop_ _Mol_system_component_name _Mol_label RD3-N1 $RD3-N1 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 3NLA "Nmr Structure Of The N-Terminal Domain With A Linker Portion Of Antarctic Eel Pout Antifreeze Protein Rd3, 40 Structures" . PDB 3RDN "Nmr Structure Of The N-Terminal Domain With A Linker Portion Of Antarctic Eel Pout Antifreeze Protein Rd3, Minimized Average Structure" . stop_ save_ ######################## # Monomeric polymers # ######################## save_RD3-N1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "N-term. domain with linker Type III Antifreeze protein RD3" _Details ; The region of 65-73 (DGTTSPGLK) is a linker portion which connects N- and C-domains of RD3. ; ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; NKASVVANQLIPINTALTLI MMKAEVVTPMGIPAEEIPNL VGMQVNRAVPLGTTLMPDMV KNYEDGTTSPGLK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASN 2 2 LYS 3 3 ALA 4 4 SER 5 5 VAL 6 6 VAL 7 7 ALA 8 8 ASN 9 9 GLN 10 10 LEU 11 11 ILE 12 12 PRO 13 13 ILE 14 14 ASN 15 15 THR 16 16 ALA 17 17 LEU 18 18 THR 19 19 LEU 20 20 ILE 21 21 MET 22 22 MET 23 23 LYS 24 24 ALA 25 25 GLU 26 26 VAL 27 27 VAL 28 28 THR 29 29 PRO 30 30 MET 31 31 GLY 32 32 ILE 33 33 PRO 34 34 ALA 35 35 GLU 36 36 GLU 37 37 ILE 38 38 PRO 39 39 ASN 40 40 LEU 41 41 VAL 42 42 GLY 43 43 MET 44 44 GLN 45 45 VAL 46 46 ASN 47 47 ARG 48 48 ALA 49 49 VAL 50 50 PRO 51 51 LEU 52 52 GLY 53 53 THR 54 54 THR 55 55 LEU 56 56 MET 57 57 PRO 58 58 ASP 59 59 MET 60 60 VAL 61 61 LYS 62 62 ASN 63 63 TYR 64 64 GLU 65 65 ASP 66 66 GLY 67 67 THR 68 68 THR 69 69 SER 70 70 PRO 71 71 GLY 72 72 LEU 73 73 LYS stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 1UCS "A Chain A, Type Iii Antifreeze Protein Rd1From An Antarctic Eel Pout" 114.06 64 98 98 4e-28 PDB 3NLA "Nmr Structure Of The N-Terminal Domain WithA Linker Portion Of Antarctic Eel Pout AntifreezeProtein Rd3, 40 Structures" 98.65 74 100 100 2e-34 PDB 3RDN "Nmr Structure Of The N-Terminal Domain WithA Linker Portion Of Antarctic Eel Pout AntifreezeProtein Rd3, Minimized Average Structure" 98.65 74 100 100 2e-34 PDB 1C89 "A Chain A, Nmr Structure Of IntramolecularDimer Antifreeze Protein Rd3, 40 Sa Structures" 54.48 134 100 100 2e-34 PDB 1C8A "A Chain A, Nmr Structure Of IntramolecularDimer Antifreeze Protein Rd3, 40 Sa Structures" 54.48 134 100 100 2e-34 PIR S53512 "antifreeze protein RD1 - eelpout(Lycodichthys dearborni)" 114.06 64 98 98 4e-28 PIR S53514 "antifreeze protein RD3 - eelpout(Lycodichthys dearborni)" 54.48 134 100 100 2e-34 PRF 2109220A "antifreeze peptide:ISOTYPE=RD1" 114.06 64 98 98 4e-28 PRF 2109220B "antifreeze peptide:ISOTYPE=RD3" 54.48 134 100 100 2e-34 SWISS-PROT P35751 "ANP1_RHIDE Antifreeze peptide RD1" 114.06 64 98 98 4e-28 SWISS-PROT P35753 "ANP3_RHIDE Antifreeze peptide RD3" 54.48 134 100 100 2e-34 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Variant _Organ _Tissue $RD3-N1 'antarctic eel pout' 8201 Eukaryota Metazoa Lycodichthys dearborni . RD3 . blood_plasma 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 $RD3-N1 'recombinant technology' "Escherichia coli" Escherichia coli JM105 Plasmid pKK223-3UC 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RD3-N1 1.0 mM . . . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $RD3-N1 1.0 mM . . [U-15N] stop_ save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment_two _Saveframe_category NMR_applied_experiment _Sample_label $sample_two _Details ; DQFCOSY TOCSY NOESY 15N-HSQC 15N_TOCSYHSQC 15N-NOESYHSQC ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 save_ save_NMR_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer JEOL _Model JEOL _Field_strength 500 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 0.2 n/a temperature 277 0.1 K ionic_strength 0.05 0.01 M 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 _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.00 . direct . . . . $citation_one DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $citation_one 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_chemical_shift_assignment_one _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_two stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name RD3-N1 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 1 ASN HA H 4.82 . 1 2 1 ASN HB2 H 2.74 . 2 3 1 ASN HB3 H 2.97 . 2 4 1 ASN HD21 H 7.10 . 2 5 1 ASN HD22 H 7.66 . 2 6 1 ASN ND2 N 113.69 . 1 7 2 LYS H H 8.40 . 1 8 2 LYS HA H 4.42 . 1 9 2 LYS HB2 H 2.10 . 1 10 2 LYS HB3 H 2.10 . 1 11 2 LYS HG2 H 1.83 . 1 12 2 LYS HG3 H 1.83 . 1 13 2 LYS HE2 H 3.06 . 1 14 2 LYS HE3 H 3.06 . 1 15 2 LYS N N 118.63 . 1 16 3 ALA H H 8.83 . 1 17 3 ALA HA H 4.33 . 1 18 3 ALA HB H 1.32 . 1 19 3 ALA N N 122.63 . 1 20 4 SER H H 9.05 . 1 21 4 SER HA H 5.45 . 1 22 4 SER HB2 H 3.70 . 1 23 4 SER HB3 H 3.70 . 1 24 4 SER N N 118.14 . 1 25 5 VAL H H 8.40 . 1 26 5 VAL HA H 4.15 . 1 27 5 VAL HB H 1.93 . 1 28 5 VAL HG1 H 0.83 . 1 29 5 VAL HG2 H 0.83 . 1 30 5 VAL N N 120.87 . 1 31 6 VAL H H 9.28 . 1 32 6 VAL HA H 4.61 . 1 33 6 VAL HB H 1.57 . 1 34 6 VAL HG1 H 0.73 . 2 35 6 VAL HG2 H 0.84 . 2 36 6 VAL N N 126.58 . 1 37 7 ALA H H 8.43 . 1 38 7 ALA HA H 4.54 . 1 39 7 ALA HB H 1.72 . 1 40 7 ALA N N 126.55 . 1 41 8 ASN H H 9.19 . 1 42 8 ASN HA H 4.78 . 1 43 8 ASN HB2 H 2.68 . 1 44 8 ASN HB3 H 2.68 . 1 45 8 ASN HD21 H 7.00 . 1 46 8 ASN HD22 H 7.00 . 1 47 8 ASN N N 124.91 . 1 48 8 ASN ND2 N 113.62 . 1 49 9 GLN H H 7.84 . 1 50 9 GLN HA H 4.43 . 1 51 9 GLN HB2 H 2.02 . 2 52 9 GLN HB3 H 1.86 . 2 53 9 GLN HG2 H 2.14 . 2 54 9 GLN HG3 H 3.35 . 2 55 9 GLN HE21 H 6.94 . 2 56 9 GLN HE22 H 7.52 . 2 57 9 GLN N N 111.20 . 1 58 9 GLN NE2 N 111.98 . 1 59 10 LEU H H 8.48 . 1 60 10 LEU HA H 4.76 . 1 61 10 LEU HB2 H 1.71 . 1 62 10 LEU HB3 H 1.71 . 1 63 10 LEU HG H 1.15 . 1 64 10 LEU HD1 H 0.80 . 2 65 10 LEU HD2 H 0.83 . 2 66 10 LEU N N 119.61 . 1 67 11 ILE H H 9.36 . 1 68 11 ILE HA H 4.62 . 1 69 11 ILE HB H 2.04 . 1 70 11 ILE HG12 H 0.94 . 2 71 11 ILE HG13 H 1.09 . 2 72 11 ILE N N 133.01 . 1 73 12 PRO HA H 4.48 . 1 74 12 PRO HB2 H 1.72 . 2 75 12 PRO HB3 H 2.37 . 2 76 12 PRO HG2 H 1.79 . 1 77 12 PRO HG3 H 1.79 . 1 78 12 PRO HD2 H 4.34 . 1 79 12 PRO HD3 H 4.34 . 1 80 13 ILE H H 8.46 . 1 81 13 ILE HA H 3.42 . 1 82 13 ILE HB H 1.69 . 1 83 13 ILE HG12 H 0.97 . 1 84 13 ILE HG13 H 0.97 . 1 85 13 ILE HG2 H 0.90 . 1 86 13 ILE HD1 H 0.90 . 1 87 13 ILE N N 120.11 . 1 88 14 ASN H H 7.56 . 1 89 14 ASN HA H 4.55 . 1 90 14 ASN HB2 H 3.03 . 2 91 14 ASN HB3 H 3.13 . 2 92 14 ASN HD21 H 7.18 . 2 93 14 ASN HD22 H 7.52 . 2 94 14 ASN N N 116.25 . 1 95 14 ASN ND2 N 117.01 . 1 96 15 THR H H 7.53 . 1 97 15 THR HA H 4.07 . 1 98 15 THR HB H 3.96 . 1 99 15 THR HG1 H 5.46 . 1 100 15 THR HG2 H 1.23 . 1 101 15 THR N N 116.15 . 1 102 16 ALA H H 8.64 . 1 103 16 ALA HA H 4.33 . 1 104 16 ALA HB H 1.28 . 1 105 16 ALA N N 127.52 . 1 106 17 LEU H H 9.28 . 1 107 17 LEU HA H 4.64 . 1 108 17 LEU HB2 H 2.26 . 1 109 17 LEU HB3 H 2.26 . 1 110 17 LEU HG H 1.97 . 1 111 17 LEU HD1 H 0.96 . 2 112 17 LEU HD2 H 1.05 . 2 113 17 LEU N N 124.13 . 1 114 18 THR H H 8.12 . 1 115 18 THR HA H 4.73 . 1 116 18 THR HB H 4.56 . 1 117 18 THR HG2 H 1.30 . 1 118 18 THR N N 113.24 . 1 119 19 LEU H H 8.93 . 1 120 19 LEU HA H 3.85 . 1 121 19 LEU HB2 H 1.58 . 2 122 19 LEU HB3 H 1.75 . 2 123 19 LEU HG H 1.74 . 1 124 19 LEU HD1 H 0.81 . 2 125 19 LEU HD2 H 0.94 . 2 126 19 LEU N N 119.85 . 1 127 20 ILE H H 7.75 . 1 128 20 ILE HA H 4.27 . 1 129 20 ILE HB H 1.96 . 1 130 20 ILE HG12 H 1.35 . 2 131 20 ILE HG13 H 1.39 . 2 132 20 ILE HG2 H 0.83 . 1 133 20 ILE HD1 H 0.95 . 1 134 20 ILE N N 112.23 . 1 135 21 MET H H 7.65 . 1 136 21 MET HA H 4.01 . 1 137 21 MET HB2 H 2.49 . 2 138 21 MET HB3 H 2.89 . 2 139 21 MET HG2 H 2.22 . 1 140 21 MET HG3 H 2.22 . 1 141 21 MET N N 117.33 . 1 142 22 MET H H 7.76 . 1 143 22 MET HA H 4.90 . 1 144 22 MET HB2 H 1.80 . 2 145 22 MET HB3 H 2.11 . 2 146 22 MET HG2 H 2.32 . 1 147 22 MET HG3 H 2.32 . 1 148 22 MET N N 117.05 . 1 149 23 LYS H H 9.14 . 1 150 23 LYS HA H 4.76 . 1 151 23 LYS HB2 H 2.02 . 1 152 23 LYS HB3 H 2.02 . 1 153 23 LYS HG2 H 1.64 . 2 154 23 LYS HG3 H 1.74 . 2 155 23 LYS HD2 H 1.82 . 1 156 23 LYS HD3 H 1.82 . 1 157 23 LYS HE2 H 2.90 . 1 158 23 LYS HE3 H 2.90 . 1 159 23 LYS N N 119.74 . 1 160 24 ALA H H 8.55 . 1 161 24 ALA HA H 5.22 . 1 162 24 ALA HB H 1.18 . 1 163 24 ALA N N 123.54 . 1 164 25 GLU H H 9.03 . 1 165 25 GLU HA H 4.62 . 1 166 25 GLU HB2 H 1.77 . 2 167 25 GLU HB3 H 1.90 . 2 168 25 GLU HG2 H 2.15 . 1 169 25 GLU HG3 H 2.15 . 1 170 25 GLU N N 122.14 . 1 171 26 VAL H H 9.22 . 1 172 26 VAL HA H 4.03 . 1 173 26 VAL HB H 2.09 . 1 174 26 VAL HG1 H 0.79 . 2 175 26 VAL HG2 H 0.90 . 2 176 26 VAL N N 126.06 . 1 177 27 VAL H H 8.60 . 1 178 27 VAL HA H 4.76 . 1 179 27 VAL HB H 2.09 . 1 180 27 VAL HG1 H 0.78 . 2 181 27 VAL HG2 H 0.91 . 2 182 27 VAL N N 123.49 . 1 183 28 THR H H 8.46 . 1 184 28 THR HA H 4.38 . 1 185 28 THR HB H 3.93 . 1 186 28 THR HG2 H 1.20 . 1 187 28 THR N N 116.58 . 1 188 29 PRO HA H 4.78 . 1 189 29 PRO HB2 H 2.11 . 2 190 29 PRO HB3 H 2.50 . 2 191 29 PRO HG2 H 1.80 . 2 192 29 PRO HG3 H 1.97 . 2 193 29 PRO HD2 H 3.51 . 2 194 29 PRO HD3 H 3.67 . 2 195 30 MET H H 8.66 . 1 196 30 MET HA H 4.10 . 1 197 30 MET HB2 H 2.00 . 2 198 30 MET HB3 H 2.19 . 2 199 30 MET HG2 H 2.83 . 1 200 30 MET HG3 H 2.83 . 1 201 30 MET HE H 1.17 . 1 202 30 MET N N 119.38 . 1 203 31 GLY H H 8.48 . 1 204 31 GLY HA2 H 3.51 . 2 205 31 GLY HA3 H 5.05 . 2 206 31 GLY N N 111.38 . 1 207 32 ILE H H 8.68 . 1 208 32 ILE HA H 4.03 . 1 209 32 ILE HB H 1.33 . 1 210 32 ILE HG12 H 1.02 . 2 211 32 ILE HG13 H 1.17 . 2 212 32 ILE HG2 H 0.57 . 1 213 32 ILE HD1 H 0.19 . 1 214 32 ILE N N 126.08 . 1 215 33 PRO HA H 4.60 . 1 216 33 PRO HB2 H 2.05 . 2 217 33 PRO HB3 H 2.60 . 2 218 34 ALA H H 8.52 . 1 219 34 ALA HA H 3.91 . 1 220 34 ALA HB H 1.25 . 1 221 34 ALA N N 123.76 . 1 222 35 GLU H H 9.54 . 1 223 35 GLU HA H 4.08 . 1 224 35 GLU HB2 H 2.10 . 1 225 35 GLU HB3 H 2.10 . 1 226 35 GLU HG2 H 2.37 . 2 227 35 GLU HG3 H 2.41 . 2 228 35 GLU N N 118.64 . 1 229 36 GLU H H 8.23 . 1 230 36 GLU HA H 4.38 . 1 231 36 GLU HB2 H 2.06 . 1 232 36 GLU HB3 H 2.06 . 1 233 36 GLU HG2 H 2.25 . 2 234 36 GLU HG3 H 2.45 . 2 235 36 GLU N N 115.30 . 1 236 37 ILE H H 7.59 . 1 237 37 ILE HA H 3.71 . 1 238 37 ILE HB H 1.91 . 1 239 37 ILE HG12 H 1.27 . 1 240 37 ILE HG13 H 1.27 . 1 241 37 ILE HG2 H 0.84 . 1 242 37 ILE HD1 H 0.87 . 1 243 37 ILE N N 119.50 . 1 244 38 PRO HA H 4.22 . 1 245 38 PRO HB2 H 1.81 . 2 246 38 PRO HB3 H 2.36 . 2 247 38 PRO HG2 H 2.01 . 1 248 38 PRO HG3 H 2.01 . 1 249 38 PRO HD2 H 3.52 . 2 250 38 PRO HD3 H 3.69 . 2 251 39 ASN H H 7.60 . 1 252 39 ASN HA H 4.64 . 1 253 39 ASN HB2 H 3.02 . 1 254 39 ASN HB3 H 3.02 . 1 255 39 ASN HD21 H 7.03 . 2 256 39 ASN HD22 H 8.13 . 2 257 39 ASN N N 113.71 . 1 258 39 ASN ND2 N 114.85 . 1 259 40 LEU H H 7.84 . 1 260 40 LEU HA H 4.26 . 1 261 40 LEU HB2 H 1.76 . 1 262 40 LEU HB3 H 1.76 . 1 263 40 LEU HG H 1.45 . 1 264 40 LEU HD1 H 0.81 . 2 265 40 LEU HD2 H 0.86 . 2 266 40 LEU N N 119.15 . 1 267 41 VAL H H 6.71 . 1 268 41 VAL HA H 3.26 . 1 269 41 VAL HB H 1.98 . 1 270 41 VAL HG1 H 1.01 . 2 271 41 VAL HG2 H 1.02 . 2 272 41 VAL N N 116.55 . 1 273 42 GLY H H 9.46 . 1 274 42 GLY HA2 H 3.62 . 2 275 42 GLY HA3 H 4.52 . 2 276 42 GLY N N 116.17 . 1 277 43 MET H H 8.58 . 1 278 43 MET HA H 4.52 . 1 279 43 MET HB2 H 2.24 . 1 280 43 MET HB3 H 2.24 . 1 281 43 MET HG2 H 2.45 . 2 282 43 MET HG3 H 2.67 . 2 283 43 MET HE H 0.98 . 1 284 43 MET N N 120.70 . 1 285 44 GLN H H 8.98 . 1 286 44 GLN HA H 5.32 . 1 287 44 GLN HB2 H 1.80 . 1 288 44 GLN HB3 H 1.80 . 1 289 44 GLN HG2 H 2.15 . 2 290 44 GLN HG3 H 2.29 . 2 291 44 GLN HE21 H 6.92 . 2 292 44 GLN HE22 H 7.61 . 2 293 44 GLN N N 117.66 . 1 294 44 GLN NE2 N 112.22 . 1 295 45 VAL H H 7.65 . 1 296 45 VAL HA H 5.39 . 1 297 45 VAL HB H 2.53 . 1 298 45 VAL HG1 H 1.04 . 2 299 45 VAL HG2 H 1.12 . 2 300 45 VAL N N 110.25 . 1 301 46 ASN H H 8.64 . 1 302 46 ASN HA H 4.71 . 1 303 46 ASN HB2 H 2.44 . 2 304 46 ASN HB3 H 3.27 . 2 305 46 ASN HD21 H 7.33 . 2 306 46 ASN HD22 H 7.40 . 2 307 46 ASN N N 117.67 . 1 308 46 ASN ND2 N 112.44 . 1 309 47 ARG H H 7.88 . 1 310 47 ARG HA H 4.43 . 1 311 47 ARG HB2 H 1.87 . 2 312 47 ARG HB3 H 2.11 . 2 313 47 ARG HG2 H 1.52 . 2 314 47 ARG HG3 H 1.63 . 2 315 47 ARG HD2 H 3.23 . 1 316 47 ARG HD3 H 3.23 . 1 317 47 ARG HE H 7.22 . 1 318 47 ARG N N 114.22 . 1 319 47 ARG NE N 114.63 . 1 320 48 ALA H H 8.60 . 1 321 48 ALA HA H 4.77 . 1 322 48 ALA HB H 1.34 . 1 323 48 ALA N N 119.78 . 1 324 49 VAL H H 9.34 . 1 325 49 VAL HA H 4.50 . 1 326 49 VAL HB H 2.28 . 1 327 49 VAL HG1 H 0.93 . 2 328 49 VAL HG2 H 1.05 . 2 329 49 VAL N N 124.56 . 1 330 50 PRO HA H 4.34 . 1 331 50 PRO HB2 H 2.08 . 1 332 50 PRO HB3 H 2.08 . 1 333 50 PRO HG2 H 2.38 . 1 334 50 PRO HG3 H 2.38 . 1 335 51 LEU H H 8.31 . 1 336 51 LEU HA H 3.41 . 1 337 51 LEU HB2 H 1.58 . 1 338 51 LEU HB3 H 1.58 . 1 339 51 LEU HG H 1.34 . 1 340 51 LEU HD1 H 0.72 . 2 341 51 LEU HD2 H 0.83 . 2 342 51 LEU N N 123.69 . 1 343 52 GLY H H 8.86 . 1 344 52 GLY HA2 H 3.62 . 2 345 52 GLY HA3 H 4.26 . 2 346 52 GLY N N 114.34 . 1 347 53 THR H H 7.87 . 1 348 53 THR HA H 4.28 . 1 349 53 THR HB H 4.14 . 1 350 53 THR HG1 H 5.68 . 1 351 53 THR HG2 H 1.31 . 1 352 53 THR N N 118.20 . 1 353 54 THR H H 8.94 . 1 354 54 THR HA H 4.30 . 1 355 54 THR HB H 3.99 . 1 356 54 THR HG1 H 6.15 . 1 357 54 THR HG2 H 1.17 . 1 358 54 THR N N 124.12 . 1 359 55 LEU H H 9.16 . 1 360 55 LEU HA H 4.39 . 1 361 55 LEU HB2 H 1.14 . 2 362 55 LEU HB3 H 1.56 . 2 363 55 LEU HG H 1.42 . 1 364 55 LEU HD1 H 0.68 . 2 365 55 LEU HD2 H 0.83 . 2 366 55 LEU N N 130.68 . 1 367 56 MET H H 7.91 . 1 368 56 MET HA H 5.11 . 1 369 56 MET HB2 H 1.87 . 2 370 56 MET HB3 H 2.26 . 2 371 56 MET HG2 H 2.61 . 2 372 56 MET HG3 H 2.92 . 2 373 56 MET HE H 2.17 . 1 374 56 MET N N 125.45 . 1 375 57 PRO HA H 3.70 . 1 376 57 PRO HB2 H 2.09 . 1 377 57 PRO HB3 H 2.09 . 1 378 57 PRO HG2 H 2.36 . 1 379 57 PRO HG3 H 2.36 . 1 380 58 ASP H H 7.96 . 1 381 58 ASP HA H 4.49 . 1 382 58 ASP HB2 H 2.67 . 2 383 58 ASP HB3 H 2.94 . 2 384 58 ASP N N 109.64 . 1 385 59 MET H H 8.17 . 1 386 59 MET HA H 4.60 . 1 387 59 MET HB2 H 2.17 . 2 388 59 MET HB3 H 2.18 . 2 389 59 MET HG2 H 2.34 . 2 390 59 MET HG3 H 2.71 . 2 391 59 MET HE H 1.86 . 1 392 59 MET N N 117.16 . 1 393 60 VAL H H 7.22 . 1 394 60 VAL HA H 4.42 . 1 395 60 VAL HB H 1.86 . 1 396 60 VAL HG1 H 0.62 . 2 397 60 VAL HG2 H 0.97 . 2 398 60 VAL N N 117.70 . 1 399 61 LYS H H 9.17 . 1 400 61 LYS HA H 4.15 . 1 401 61 LYS HB2 H 1.78 . 1 402 61 LYS HB3 H 1.78 . 1 403 61 LYS HG2 H 1.29 . 2 404 61 LYS HG3 H 1.48 . 2 405 61 LYS HD2 H 1.64 . 1 406 61 LYS HD3 H 1.64 . 1 407 61 LYS HE2 H 2.82 . 2 408 61 LYS HE3 H 2.97 . 2 409 61 LYS N N 128.16 . 1 410 62 ASN H H 9.30 . 1 411 62 ASN HA H 4.43 . 1 412 62 ASN HB2 H 3.09 . 1 413 62 ASN HB3 H 3.09 . 1 414 62 ASN HD21 H 7.05 . 2 415 62 ASN HD22 H 7.76 . 2 416 62 ASN N N 117.54 . 1 417 62 ASN ND2 N 114.11 . 1 418 63 TYR H H 7.76 . 1 419 63 TYR HA H 4.14 . 1 420 63 TYR HB2 H 2.86 . 2 421 63 TYR HB3 H 3.11 . 2 422 63 TYR HD1 H 6.95 . 1 423 63 TYR HD2 H 6.95 . 1 424 63 TYR HE1 H 6.72 . 1 425 63 TYR HE2 H 6.72 . 1 426 63 TYR N N 120.13 . 1 427 64 GLU H H 8.44 . 1 428 64 GLU HA H 4.18 . 1 429 64 GLU HB2 H 1.86 . 2 430 64 GLU HB3 H 2.00 . 2 431 64 GLU HG2 H 2.15 . 2 432 64 GLU HG3 H 2.22 . 2 433 64 GLU N N 122.11 . 1 434 65 ASP H H 8.24 . 1 435 65 ASP HA H 4.52 . 1 436 65 ASP HB2 H 2.75 . 1 437 65 ASP HB3 H 2.75 . 1 438 65 ASP N N 121.03 . 1 439 66 GLY H H 8.56 . 1 440 66 GLY HA2 H 3.96 . 2 441 66 GLY HA3 H 5.02 . 2 442 66 GLY N N 108.53 . 1 443 67 THR H H 8.29 . 1 444 67 THR HA H 4.36 . 1 445 67 THR HB H 4.26 . 1 446 67 THR HG1 H 5.02 . 1 447 67 THR HG2 H 1.12 . 1 448 67 THR N N 112.93 . 1 449 68 THR H H 8.28 . 1 450 68 THR HA H 4.36 . 1 451 68 THR HB H 4.24 . 1 452 68 THR HG1 H 5.02 . 1 453 68 THR HG2 H 1.22 . 1 454 68 THR N N 115.71 . 1 455 69 SER H H 8.49 . 1 456 69 SER HA H 5.02 . 1 457 69 SER HB2 H 3.87 . 2 458 69 SER HB3 H 4.79 . 2 459 69 SER N N 119.23 . 1 460 70 PRO HA H 4.48 . 1 461 70 PRO HB2 H 2.06 . 2 462 70 PRO HB3 H 2.29 . 2 463 70 PRO HG2 H 2.13 . 1 464 70 PRO HG3 H 2.13 . 1 465 70 PRO HD2 H 3.75 . 2 466 70 PRO HD3 H 3.84 . 2 467 71 GLY H H 8.56 . 1 468 71 GLY HA2 H 3.96 . 2 469 71 GLY HA3 H 5.02 . 2 470 71 GLY N N 108.53 . 1 471 72 LEU H H 8.23 . 1 472 72 LEU HA H 4.40 . 1 473 72 LEU HB2 H 1.66 . 1 474 72 LEU HB3 H 1.66 . 1 475 72 LEU HG H 1.71 . 1 476 72 LEU HD1 H 0.90 . 2 477 72 LEU HD2 H 0.93 . 2 478 72 LEU N N 121.65 . 1 479 73 LYS H H 8.04 . 1 480 73 LYS HA H 4.21 . 1 481 73 LYS HB2 H 1.75 . 1 482 73 LYS HB3 H 1.75 . 1 483 73 LYS HG2 H 1.42 . 1 484 73 LYS HG3 H 1.42 . 1 485 73 LYS HD2 H 1.62 . 2 486 73 LYS HD3 H 1.66 . 2 487 73 LYS HE2 H 3.02 . 1 488 73 LYS HE3 H 3.02 . 1 489 73 LYS N N 126.98 . 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_1 _Saveframe_category coupling_constants loop_ _Sample_label $sample_two stop_ _Sample_conditions_label $sample_conditions _Spectrometer_frequency_1H 500 _Mol_system_component_name RD3-N1 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 2 LYS H 2 LYS HA 7.2 . 3JHNHA 3 ALA H 3 ALA HA 5.2 . 3JHNHA 4 SER H 4 SER HA 9.3 . 3JHNHA 5 VAL H 5 VAL HA 6.0 . 3JHNHA 6 VAL H 6 VAL HA 9.2 . 3JHNHA 7 ALA H 7 ALA HA 4.2 . 3JHNHA 8 ASN H 8 ASN HA 8.2 . 3JHNHA 9 GLN H 9 GLN HA 6.3 . 3JHNHA 10 LEU H 10 LEU HA 6.7 . 3JHNHA 11 ILE H 11 ILE HA 8.9 . 3JHNHA 14 ASN H 14 ASN HA 6.4 . 3JHNHA 15 THR H 15 THR HA 6.5 . 3JHNHA 16 ALA H 16 ALA HA 6.1 . 3JHNHA 18 THR H 18 THR HA 10.1 . 3JHNHA 20 ILE H 20 ILE HA 4.3 . 3JHNHA 21 MET H 21 MET HA 6.4 . 3JHNHA 22 MET H 22 MET HA 8.7 . 3JHNHA 23 LYS H 23 LYS HA 8.6 . 3JHNHA 24 ALA H 24 ALA HA 7.4 . 3JHNHA 25 GLU H 25 GLU HA 8.1 . 3JHNHA 26 VAL H 26 VAL HA 6.5 . 3JHNHA 28 THR H 28 THR HA 8.5 . 3JHNHA 30 MET H 30 MET HA 4.5 . 3JHNHA 35 GLU H 35 GLU HA 3.7 . 3JHNHA 36 GLU H 36 GLU HA 7.3 . 3JHNHA 39 ASN H 39 ASN HA 8.2 . 3JHNHA 40 LEU H 40 LEU HA 3.7 . 3JHNHA 43 MET H 43 MET HA 7.4 . 3JHNHA 44 GLN H 44 GLN HA 7.9 . 3JHNHA 45 VAL H 45 VAL HA 8.6 . 3JHNHA 46 ASN H 46 ASN HA 8.0 . 3JHNHA 47 ARG H 47 ARG HA 6.4 . 3JHNHA 48 ALA H 48 ALA HA 4.9 . 3JHNHA 49 VAL H 49 VAL HA 9.3 . 3JHNHA 53 THR H 53 THR HA 6.3 . 3JHNHA 54 THR H 54 THR HA 4.8 . 3JHNHA 55 LEU H 55 LEU HA 7.0 . 3JHNHA 56 MET H 56 MET HA 8.1 . 3JHNHA 58 ASP H 58 ASP HA 5.6 . 3JHNHA 59 MET H 59 MET HA 8.2 . 3JHNHA 60 VAL H 60 VAL HA 9.1 . 3JHNHA 61 LYS H 61 LYS HA 4.2 . 3JHNHA 62 ASN H 62 ASN HA 6.8 . 3JHNHA 63 TYR H 63 TYR HA 4.7 . 3JHNHA 64 GLU H 64 GLU HA 7.3 . 3JHNHA 65 ASP H 65 ASP HA 6.7 . 3JHNHA 67 THR H 67 THR HA 7.6 . 3JHNHA 68 THR H 68 THR HA 7.9 . 3JHNHA 72 LEU H 72 LEU HA 7.2 . 3JHNHA 73 LYS H 73 LYS HA 7.8 . stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _Citation_full ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; save_