data_4283 #Corrected using PDB structure: 2FNBA # #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 # 21 S HA 5.19 4.46 # 26 W HA 4.57 5.44 # 32 S HA 4.33 6.07 # 38 R HA 5.00 3.94 # 43 A HA 4.37 3.65 # 48 I HA 4.55 3.53 # 57 S HA 4.00 5.81 # 60 G HA 2.54 3.66 # 76 S HA 5.60 4.70 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 32 S N 114.95 127.18 # 42 V N 126.95 114.41 # 57 S N 111.05 124.67 # 64 V N 104.95 127.13 # 75 I N 105.65 125.49 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.02 N/A N/A N/A -0.25 -0.14 # #bmr4283.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4283.str file): #HA CA CB CO N HN #N/A N/A N/A N/A -0.25 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 +/-0.47 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.559 N/A N/A N/A 0.541 0.489 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.178 N/A N/A N/A 2.162 0.371 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the Angiogenesis Marker Oncofoetal Fibronectin ED-B Domain ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fattorusso Roberto . . 2 Pellecchia Maurizio . . 3 Viti Francesca . . 4 Neri Paolo . . 5 Neri Dario . . 6 Wuthrich Kurt . . stop_ _BMRB_accession_number 4283 _BMRB_flat_file_name bmr4283.str _Entry_type new _Submission_date 1998-12-14 _Accession_date 1998-12-14 _Entry_origination author _NMR_STAR_version 2.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 523 '15N chemical shifts' 97 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Fattorusso, R., Pellecchia, M., Viti, F., Neri, P., Neri, D. and Wuthrich, K. "NMR structure of the human oncofoetal fibronectin ED-B domain, a specific marker for angiogenesis," Structure 7, 381-390 (1999). ; _Citation_title ; NMR Structure of the Angiogenesis Marker Oncofoetal Fibronectin ED-B Domain ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 99216534 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fattorusso Roberto . . 2 Pellecchia Maurizio . . 3 Viti Francesca . . 4 Neri Paolo . . 5 Neri Dario . . 6 Wuthrich Kurt . . stop_ _Journal_abbreviation Structure _Journal_volume 7 _Journal_issue 4 _Page_first 381 _Page_last 390 _Year 1999 loop_ _Keyword 'ED-B' 'Fibronectin' 'type-III domain' 'Angiogenesis' stop_ save_ ################################## # Molecular system description # ################################## save_system_EDB _Saveframe_category molecular_system _Mol_system_name EDB _Abbreviation_common EDB loop_ _Mol_system_component_name _Mol_label EDB $EDB stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no loop_ _Biological_function 'fibronectin module' stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 2FNB "A Chain A, Nmr Structure Of The Fibronectin Ed-B Domain, Nmr, 20 Structures" . stop_ save_ ######################## # Monomeric polymers # ######################## save_EDB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'fibronectin extra domain B' _Abbreviation_common EDB _Molecular_mass 10000 ############################## # Polymer residue sequence # ############################## _Residue_count 95 _Mol_residue_sequence ; MRGSEVPQLTDLSFVDITDS SIGLRWTPLNSSTIIGYRIT VVAAGEGIPIFEDFVDSSVG YYTVTGLEPGIDYDISVITL INGGESAPTTLTQQT ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 GLY 4 SER 5 GLU 6 VAL 7 PRO 8 GLN 9 LEU 10 THR 11 ASP 12 LEU 13 SER 14 PHE 15 VAL 16 ASP 17 ILE 18 THR 19 ASP 20 SER 21 SER 22 ILE 23 GLY 24 LEU 25 ARG 26 TRP 27 THR 28 PRO 29 LEU 30 ASN 31 SER 32 SER 33 THR 34 ILE 35 ILE 36 GLY 37 TYR 38 ARG 39 ILE 40 THR 41 VAL 42 VAL 43 ALA 44 ALA 45 GLY 46 GLU 47 GLY 48 ILE 49 PRO 50 ILE 51 PHE 52 GLU 53 ASP 54 PHE 55 VAL 56 ASP 57 SER 58 SER 59 VAL 60 GLY 61 TYR 62 TYR 63 THR 64 VAL 65 THR 66 GLY 67 LEU 68 GLU 69 PRO 70 GLY 71 ILE 72 ASP 73 TYR 74 ASP 75 ILE 76 SER 77 VAL 78 ILE 79 THR 80 LEU 81 ILE 82 ASN 83 GLY 84 GLY 85 GLU 86 SER 87 ALA 88 PRO 89 THR 90 THR 91 LEU 92 THR 93 GLN 94 GLN 95 THR stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-05-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2FNB "A Chain A, Nmr Structure Of The FibronectinEd-B Domain, Nmr, 20 Structures" 100.00 95 100 100 6e-48 EMBL CAA63654.1 "fibronectin [Mus musculus]" 6.43 1478 100 100 1e-45 EMBL CAE46002.1 "hypothetical protein [Homo sapiens]" 4.33 2193 100 100 1e-45 EMBL CAD97791.1 "hypothetical protein [Homo sapiens]" 3.88 2446 100 100 1e-45 EMBL CAA34020.1 "precursor polypeptide (AA -32 to 2445)[Rattus norvegicus]" 3.84 2477 100 100 1e-45 EMBL CAE45932.1 "hypothetical protein [Homo sapiens]" 3.84 2477 100 100 1e-45 GenBank AAA67749.1 "fibronectin ED-B" 105.56 90 100 100 5e-45 GenBank AAA52461.1 fibronectin 87.16 109 100 100 1e-45 PIR I46162 "fibronectin ED-B - dog (fragment)" 105.56 90 100 100 5e-45 PIR S00848 "fibronectin, transformation-associated spliceform - human (fragment)" 64.63 147 100 100 1e-45 PIR S14428 "fibronectin precursor - rat" 3.84 2477 100 100 1e-45 REF NP_997640.1 "fibronectin 1 isoform 2 preproprotein;cold-insoluble globulin; migration-stimulating factor[Homo sapiens]" 3.92 2421 100 100 1e-45 REF NP_034363.1 "fibronectin 1 [Mus musculus]" 3.84 2477 100 100 1e-45 REF NP_062016.1 "fibronectin 1 [Rattus norvegicus]" 3.84 2477 100 100 1e-45 REF NP_997647.1 "fibronectin 1 isoform 1 preproprotein;cold-insoluble globulin; migration-stimulating factor[Homo sapiens]" 3.84 2477 100 100 1e-45 REF XP_129845.3 "fibronectin 1 [Mus musculus]" 3.84 2477 100 100 1e-45 SWISS-PROT P04937 "FINC_RAT Fibronectin precursor (FN)" 3.84 2477 100 100 1e-45 SWISS-PROT P11276 "FINC_MOUSE Fibronectin precursor (FN)" 3.84 2477 100 100 1e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $EDB human 9606 Eukaryota Metazoa homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain $EDB 'recombinant technology' . . . . 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 $EDB 1.3 mM . NaCl 40 mM . phosphate_buffer 20 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $EDB 1.3 mM . NaCl 40 mM . phosphate_buffer 20 mM . D2O 100 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 save_ save_NMR_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ save_NMR_spectrometer_three _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 750 save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_units pH 7.5 n/a 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 _Indirect_shift_ratio_citation_label DSS H 1 'methyl protons' ppm 0.00 internal direct . . DSS N 15 'methyl protons' ppm 0.00 internal 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_assigned_chemical_shifts _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_one $sample_two stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name EDB 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 MET HA H 3.95 . 1 2 1 MET HB2 H 2.06 . 1 3 1 MET HB3 H 2.06 . 1 4 1 MET HG2 H 2.53 . 1 5 1 MET HG3 H 2.53 . 1 6 2 ARG N N 112.95 . 1 7 2 ARG H H 8.15 . 1 8 2 ARG HA H 4.36 . 1 9 2 ARG HB2 H 1.85 . 2 10 2 ARG HB3 H 1.76 . 2 11 2 ARG HG2 H 1.63 . 1 12 2 ARG HG3 H 1.63 . 1 13 2 ARG HD2 H 3.17 . 1 14 2 ARG HD3 H 3.17 . 1 15 3 GLY N N 111.35 . 1 16 3 GLY H H 7.98 . 1 17 3 GLY HA2 H 3.84 . 2 18 3 GLY HA3 H 3.81 . 2 19 4 SER N N 111.05 . 1 20 4 SER H H 8.18 . 1 21 4 SER HA H 4.42 . 1 22 4 SER HB2 H 3.83 . 2 23 4 SER HB3 H 3.81 . 2 24 5 GLU N N 122.15 . 1 25 5 GLU H H 8.47 . 1 26 5 GLU HA H 4.25 . 1 27 5 GLU HB2 H 1.89 . 1 28 5 GLU HB3 H 1.99 . 1 29 5 GLU HG2 H 2.21 . 2 30 5 GLU HG3 H 2.17 . 2 31 6 VAL N N 124.65 . 1 32 6 VAL H H 8.20 . 1 33 6 VAL HA H 4.18 . 1 34 6 VAL HB H 1.57 . 1 35 6 VAL HG1 H 0.82 . 1 36 6 VAL HG2 H 0.75 . 1 37 7 PRO HA H 4.39 . 1 38 7 PRO HB2 H 2.23 . 1 39 7 PRO HB3 H 1.92 . 1 40 7 PRO HG2 H 2.00 . 1 41 7 PRO HG3 H 2.00 . 1 42 7 PRO HD2 H 3.77 . 2 43 7 PRO HD3 H 3.52 . 2 44 8 GLN N N 118.15 . 1 45 8 GLN H H 8.11 . 1 46 8 GLN HA H 4.41 . 1 47 8 GLN HB2 H 2.08 . 2 48 8 GLN HB3 H 1.98 . 2 49 8 GLN HG2 H 2.37 . 2 50 8 GLN HG3 H 2.30 . 2 51 8 GLN NE2 N 112.40 . 1 52 8 GLN HE21 H 7.12 . 1 53 8 GLN HE22 H 6.70 . 1 54 9 LEU N N 120.45 . 1 55 9 LEU H H 8.15 . 1 56 9 LEU HA H 4.32 . 1 57 9 LEU HB2 H 1.19 . 2 58 9 LEU HB3 H 1.54 . 2 59 9 LEU HG H 0.92 . 1 60 9 LEU HD1 H -0.20 . 1 61 9 LEU HD2 H 0.64 . 1 62 10 THR N N 109.85 . 1 63 10 THR H H 8.20 . 1 64 10 THR HA H 4.72 . 1 65 10 THR HB H 4.38 . 1 66 10 THR HG2 H 1.19 . 1 67 11 ASP N N 121.15 . 1 68 11 ASP H H 7.62 . 1 69 11 ASP HA H 4.75 . 1 70 11 ASP HB2 H 2.89 . 2 71 11 ASP HB3 H 2.44 . 2 72 12 LEU N N 121.15 . 1 73 12 LEU H H 7.47 . 1 74 12 LEU HA H 4.81 . 1 75 12 LEU HB2 H 1.63 . 2 76 12 LEU HB3 H 1.05 . 2 77 12 LEU HG H 1.29 . 1 78 12 LEU HD1 H 0.60 . 1 79 12 LEU HD2 H 0.87 . 1 80 13 SER N N 121.45 . 1 81 13 SER H H 9.27 . 1 82 13 SER HA H 4.56 . 1 83 13 SER HB2 H 3.73 . 1 84 13 SER HB3 H 3.73 . 1 85 14 PHE N N 118.55 . 1 86 14 PHE H H 8.28 . 1 87 14 PHE HA H 5.87 . 1 88 14 PHE HB2 H 3.01 . 1 89 14 PHE HB3 H 2.97 . 1 90 14 PHE HD1 H 7.27 . 1 91 14 PHE HD2 H 7.27 . 1 92 14 PHE HE1 H 7.14 . 1 93 14 PHE HE2 H 7.14 . 1 94 14 PHE HZ H 7.04 . 1 95 15 VAL N N 118.55 . 1 96 15 VAL H H 9.13 . 1 97 15 VAL HA H 4.46 . 1 98 15 VAL HB H 2.05 . 1 99 15 VAL HG1 H 0.83 . 1 100 15 VAL HG2 H 0.77 . 1 101 16 ASP N N 118.25 . 1 102 16 ASP H H 8.39 . 1 103 16 ASP HA H 4.32 . 1 104 16 ASP HB2 H 2.60 . 1 105 16 ASP HB3 H 2.60 . 1 106 17 ILE N N 119.65 . 1 107 17 ILE H H 8.20 . 1 108 17 ILE HA H 4.09 . 1 109 17 ILE HB H 1.73 . 1 110 17 ILE HG2 H 0.88 . 1 111 17 ILE HG12 H 1.50 . 2 112 17 ILE HG13 H 0.94 . 2 113 17 ILE HD1 H 0.77 . 1 114 18 THR N N 119.65 . 1 115 18 THR H H 8.75 . 1 116 18 THR HA H 4.51 . 1 117 18 THR HB H 4.50 . 1 118 18 THR HG2 H 1.10 . 1 119 19 ASP N N 116.05 . 1 120 19 ASP H H 8.44 . 1 121 19 ASP HA H 4.38 . 1 122 19 ASP HB2 H 2.67 . 1 123 19 ASP HB3 H 2.67 . 1 124 20 SER N N 108.55 . 1 125 20 SER H H 7.89 . 1 126 20 SER HA H 4.71 . 1 127 20 SER HB2 H 4.02 . 1 128 20 SER HB3 H 3.63 . 1 129 21 SER N N 116.95 . 1 130 21 SER H H 7.57 . 1 131 21 SER HA H 5.21 . 1 132 21 SER HB2 H 3.66 . 1 133 21 SER HB3 H 3.62 . 1 134 22 ILE N N 118.55 . 1 135 22 ILE H H 8.44 . 1 136 22 ILE HA H 4.37 . 1 137 22 ILE HB H 1.34 . 1 138 22 ILE HG2 H 0.63 . 1 139 22 ILE HG12 H 0.87 . 1 140 22 ILE HG13 H 0.87 . 1 141 22 ILE HD1 H 0.32 . 1 142 23 GLY N N 114.25 . 1 143 23 GLY H H 8.40 . 1 144 23 GLY HA2 H 4.76 . 1 145 23 GLY HA3 H 3.49 . 1 146 24 LEU N N 122.85 . 1 147 24 LEU H H 9.03 . 1 148 24 LEU HA H 5.33 . 1 149 24 LEU HB2 H 2.03 . 1 150 24 LEU HB3 H 1.61 . 1 151 24 LEU HG H 1.84 . 1 152 24 LEU HD1 H 0.82 . 1 153 24 LEU HD2 H 0.85 . 1 154 25 ARG N N 119.35 . 1 155 25 ARG H H 8.77 . 1 156 25 ARG HA H 5.05 . 1 157 25 ARG HB2 H 1.65 . 2 158 25 ARG HB3 H 1.60 . 2 159 25 ARG HG2 H 1.43 . 1 160 25 ARG HG3 H 1.43 . 1 161 25 ARG HD2 H 3.11 . 2 162 25 ARG HD3 H 3.04 . 2 163 25 ARG NE N 106.80 . 1 164 25 ARG HE H 7.01 . 1 165 26 TRP N N 121.45 . 1 166 26 TRP H H 8.38 . 1 167 26 TRP HA H 4.59 . 1 168 26 TRP HB2 H 2.72 . 2 169 26 TRP HB3 H 3.22 . 2 170 26 TRP NE1 N 126.00 . 1 171 26 TRP HD1 H 6.13 . 1 172 26 TRP HE3 H 6.70 . 1 173 26 TRP HE1 H 7.46 . 1 174 26 TRP HZ3 H 6.43 . 1 175 26 TRP HZ2 H 6.69 . 1 176 26 TRP HH2 H 6.43 . 1 177 27 THR N N 118.55 . 1 178 27 THR H H 9.59 . 1 179 27 THR HA H 4.48 . 1 180 27 THR HB H 4.12 . 1 181 27 THR HG2 H 1.18 . 1 182 28 PRO HA H 4.22 . 1 183 28 PRO HB2 H 2.62 . 2 184 28 PRO HB3 H 1.92 . 2 185 28 PRO HG2 H 1.82 . 2 186 28 PRO HG3 H 1.48 . 2 187 28 PRO HD2 H 4.12 . 2 188 28 PRO HD3 H 3.58 . 2 189 29 LEU N N 123.65 . 1 190 29 LEU H H 7.72 . 1 191 29 LEU HA H 4.27 . 1 192 29 LEU HB2 H 1.81 . 2 193 29 LEU HB3 H 1.46 . 2 194 29 LEU HG H 1.88 . 1 195 29 LEU HD1 H 0.64 . 1 196 29 LEU HD2 H 0.93 . 1 197 30 ASN N N 119.35 . 1 198 30 ASN H H 8.60 . 1 199 30 ASN HA H 4.72 . 1 200 30 ASN HB2 H 2.85 . 2 201 30 ASN HB3 H 2.72 . 2 202 30 ASN ND2 N 112.00 . 1 203 30 ASN HD21 H 7.55 . 1 204 30 ASN HD22 H 6.84 . 1 205 31 SER N N 114.65 . 1 206 31 SER H H 7.57 . 1 207 31 SER HA H 4.57 . 1 208 31 SER HB2 H 3.52 . 2 209 31 SER HB3 H 3.96 . 2 210 32 SER N N 114.95 . 1 211 32 SER H H 8.17 . 1 212 32 SER HA H 4.35 . 1 213 32 SER HB2 H 4.02 . 2 214 32 SER HB3 H 3.94 . 2 215 33 THR N N 110.85 . 1 216 33 THR H H 7.83 . 1 217 33 THR HA H 4.76 . 1 218 33 THR HB H 4.20 . 1 219 33 THR HG2 H 1.20 . 1 220 34 ILE N N 120.35 . 1 221 34 ILE H H 7.10 . 1 222 34 ILE HA H 4.22 . 1 223 34 ILE HB H 1.89 . 1 224 34 ILE HG2 H 0.79 . 1 225 34 ILE HG12 H 1.47 . 2 226 34 ILE HG13 H 1.00 . 2 227 34 ILE HD1 H 0.77 . 1 228 35 ILE N N 121.25 . 1 229 35 ILE H H 8.63 . 1 230 35 ILE HA H 4.51 . 1 231 35 ILE HB H 1.94 . 1 232 35 ILE HG2 H 0.87 . 1 233 35 ILE HG12 H 1.10 . 1 234 35 ILE HG13 H 1.10 . 1 235 35 ILE HD1 H 0.69 . 1 236 36 GLY N N 108.55 . 1 237 36 GLY H H 7.24 . 1 238 36 GLY HA2 H 3.11 . 1 239 36 GLY HA3 H 4.54 . 1 240 37 TYR N N 115.35 . 1 241 37 TYR H H 8.53 . 1 242 37 TYR HA H 5.28 . 1 243 37 TYR HB2 H 2.40 . 2 244 37 TYR HB3 H 2.28 . 2 245 37 TYR HD1 H 6.86 . 1 246 37 TYR HD2 H 6.86 . 1 247 37 TYR HE1 H 7.02 . 1 248 37 TYR HE2 H 7.02 . 1 249 37 TYR HH H 10.26 . 1 250 38 ARG N N 122.15 . 1 251 38 ARG H H 9.16 . 1 252 38 ARG HA H 5.02 . 1 253 38 ARG HB2 H 1.61 . 1 254 38 ARG HB3 H 1.61 . 1 255 38 ARG HG2 H 1.28 . 2 256 38 ARG HG3 H 1.18 . 2 257 38 ARG HD2 H 3.03 . 1 258 38 ARG HD3 H 3.03 . 1 259 38 ARG NE N 106.60 . 1 260 38 ARG HE H 6.87 . 1 261 39 ILE N N 128.65 . 1 262 39 ILE H H 8.73 . 1 263 39 ILE HA H 4.83 . 1 264 39 ILE HB H 1.06 . 1 265 39 ILE HG2 H 0.47 . 1 266 39 ILE HG12 H 0.85 . 2 267 39 ILE HG13 H 0.59 . 2 268 39 ILE HD1 H 0.19 . 1 269 40 THR N N 117.55 . 1 270 40 THR H H 8.83 . 1 271 40 THR HA H 5.05 . 1 272 40 THR HB H 3.88 . 1 273 40 THR HG2 H 1.07 . 1 274 41 VAL N N 122.15 . 1 275 41 VAL H H 8.41 . 1 276 41 VAL HA H 4.71 . 1 277 41 VAL HB H 2.00 . 1 278 41 VAL HG1 H 0.72 . 1 279 41 VAL HG2 H 0.88 . 1 280 42 VAL N N 126.95 . 1 281 42 VAL H H 8.87 . 1 282 42 VAL HA H 4.62 . 1 283 42 VAL HB H 1.99 . 1 284 42 VAL HG1 H 0.85 . 1 285 42 VAL HG2 H 0.82 . 1 286 43 ALA N N 130.45 . 1 287 43 ALA H H 9.26 . 1 288 43 ALA HA H 4.39 . 1 289 43 ALA HB H 1.26 . 1 290 44 ALA N N 125.85 . 1 291 44 ALA H H 8.24 . 1 292 44 ALA HA H 3.97 . 1 293 44 ALA HB H 1.22 . 1 294 45 GLY N N 111.05 . 1 295 45 GLY H H 8.66 . 1 296 45 GLY HA2 H 4.06 . 2 297 45 GLY HA3 H 3.66 . 2 298 46 GLU N N 119.45 . 1 299 46 GLU H H 8.10 . 1 300 46 GLU HA H 4.41 . 1 301 46 GLU HB2 H 2.12 . 2 302 46 GLU HB3 H 2.05 . 2 303 46 GLU HG2 H 2.24 . 1 304 46 GLU HG3 H 2.24 . 1 305 47 GLY N N 106.75 . 1 306 47 GLY H H 8.34 . 1 307 47 GLY HA2 H 3.87 . 1 308 47 GLY HA3 H 3.87 . 1 309 48 ILE N N 119.65 . 1 310 48 ILE H H 7.31 . 1 311 48 ILE HA H 4.57 . 1 312 48 ILE HB H 1.81 . 1 313 48 ILE HG2 H 0.94 . 1 314 48 ILE HG12 H 1.11 . 1 315 48 ILE HG13 H 1.46 . 1 316 48 ILE HD1 H 0.82 . 1 317 49 PRO HA H 4.55 . 1 318 49 PRO HB2 H 2.21 . 2 319 49 PRO HB3 H 1.84 . 2 320 49 PRO HG2 H 2.08 . 1 321 49 PRO HG3 H 2.08 . 1 322 49 PRO HD2 H 4.01 . 1 323 49 PRO HD3 H 3.69 . 1 324 50 ILE N N 121.45 . 1 325 50 ILE H H 8.80 . 1 326 50 ILE HA H 4.30 . 1 327 50 ILE HB H 1.89 . 1 328 50 ILE HG2 H 0.99 . 1 329 50 ILE HG12 H 1.55 . 2 330 50 ILE HG13 H 1.34 . 2 331 50 ILE HD1 H 0.94 . 1 332 51 PHE N N 122.15 . 1 333 51 PHE H H 8.12 . 1 334 51 PHE HA H 4.77 . 1 335 51 PHE HB2 H 3.17 . 2 336 51 PHE HB3 H 2.73 . 2 337 51 PHE HD1 H 7.10 . 1 338 51 PHE HD2 H 7.10 . 1 339 51 PHE HE1 H 7.41 . 1 340 51 PHE HE2 H 7.41 . 1 341 51 PHE HZ H 7.54 . 1 342 52 GLU N N 123.95 . 1 343 52 GLU H H 7.57 . 1 344 52 GLU HA H 5.32 . 1 345 52 GLU HB2 H 1.77 . 1 346 52 GLU HB3 H 1.77 . 1 347 52 GLU HG2 H 1.98 . 1 348 52 GLU HG3 H 1.98 . 1 349 53 ASP N N 120.35 . 1 350 53 ASP H H 8.79 . 1 351 53 ASP HA H 4.89 . 1 352 53 ASP HB2 H 2.68 . 2 353 53 ASP HB3 H 2.28 . 2 354 54 PHE N N 120.75 . 1 355 54 PHE H H 8.81 . 1 356 54 PHE HA H 5.43 . 1 357 54 PHE HB2 H 2.95 . 2 358 54 PHE HB3 H 2.90 . 2 359 54 PHE HD1 H 7.06 . 1 360 54 PHE HD2 H 7.06 . 1 361 54 PHE HE1 H 7.13 . 1 362 54 PHE HE2 H 7.13 . 1 363 54 PHE HZ H 7.17 . 1 364 55 VAL N N 117.15 . 1 365 55 VAL H H 8.55 . 1 366 55 VAL HA H 4.72 . 1 367 55 VAL HB H 2.31 . 1 368 55 VAL HG1 H 1.07 . 1 369 55 VAL HG2 H 1.12 . 1 370 56 ASP N N 118.95 . 1 371 56 ASP H H 8.23 . 1 372 56 ASP HA H 4.68 . 1 373 56 ASP HB2 H 3.12 . 2 374 56 ASP HB3 H 2.74 . 2 375 57 SER N N 111.05 . 1 376 57 SER H H 7.71 . 1 377 57 SER HA H 4.02 . 1 378 57 SER HB2 H 3.42 . 1 379 57 SER HB3 H 3.42 . 1 380 58 SER N N 117.15 . 1 381 58 SER H H 8.72 . 1 382 58 SER HA H 4.51 . 1 383 58 SER HB2 H 4.04 . 1 384 58 SER HB3 H 3.87 . 1 385 59 VAL N N 126.85 . 1 386 59 VAL H H 7.73 . 1 387 59 VAL HA H 3.64 . 1 388 59 VAL HB H 2.34 . 1 389 59 VAL HG1 H 1.03 . 1 390 59 VAL HG2 H 1.08 . 1 391 60 GLY N N 108.85 . 1 392 60 GLY H H 7.43 . 1 393 60 GLY HA2 H 2.39 . 1 394 60 GLY HA3 H 2.74 . 1 395 61 TYR N N 117.55 . 1 396 61 TYR H H 6.34 . 1 397 61 TYR HA H 5.04 . 1 398 61 TYR HB2 H 2.71 . 2 399 61 TYR HB3 H 2.59 . 2 400 61 TYR HD1 H 6.81 . 1 401 61 TYR HD2 H 6.81 . 1 402 61 TYR HE1 H 6.61 . 1 403 61 TYR HE2 H 6.61 . 1 404 62 TYR N N 125.05 . 1 405 62 TYR H H 8.31 . 1 406 62 TYR HA H 4.31 . 1 407 62 TYR HB2 H 3.13 . 2 408 62 TYR HB3 H 2.65 . 2 409 62 TYR HD1 H 6.92 . 1 410 62 TYR HD2 H 6.92 . 1 411 62 TYR HE1 H 6.75 . 1 412 62 TYR HE2 H 6.75 . 1 413 63 THR N N 122.55 . 1 414 63 THR H H 7.45 . 1 415 63 THR HA H 4.78 . 1 416 63 THR HB H 3.62 . 1 417 63 THR HG2 H 0.90 . 1 418 64 VAL N N 104.95 . 1 419 64 VAL H H 9.09 . 1 420 64 VAL HA H 3.97 . 1 421 64 VAL HB H 2.01 . 1 422 64 VAL HG1 H 0.68 . 1 423 64 VAL HG2 H 0.95 . 1 424 65 THR N N 116.75 . 1 425 65 THR H H 7.92 . 1 426 65 THR HA H 4.69 . 1 427 65 THR HB H 4.13 . 1 428 65 THR HG2 H 0.95 . 1 429 66 GLY N N 106.05 . 1 430 66 GLY H H 8.35 . 1 431 66 GLY HA2 H 3.89 . 2 432 66 GLY HA3 H 3.68 . 2 433 67 LEU N N 119.25 . 1 434 67 LEU H H 7.99 . 1 435 67 LEU HA H 4.04 . 1 436 67 LEU HB2 H 1.12 . 1 437 67 LEU HB3 H 1.16 . 1 438 67 LEU HG H 0.96 . 1 439 67 LEU HD1 H 0.19 . 1 440 67 LEU HD2 H -0.21 . 1 441 68 GLU N N 122.55 . 1 442 68 GLU H H 8.38 . 1 443 68 GLU HA H 4.66 . 1 444 68 GLU HB2 H 1.92 . 1 445 68 GLU HB3 H 2.02 . 1 446 68 GLU HG2 H 2.29 . 2 447 68 GLU HG3 H 2.23 . 2 448 69 PRO HA H 4.63 . 1 449 69 PRO HB2 H 2.28 . 2 450 69 PRO HB3 H 1.89 . 2 451 69 PRO HG2 H 1.99 . 1 452 69 PRO HG3 H 1.99 . 1 453 69 PRO HD2 H 3.85 . 2 454 69 PRO HD3 H 3.69 . 2 455 70 GLY N N 108.85 . 1 456 70 GLY H H 8.55 . 1 457 70 GLY HA2 H 3.99 . 2 458 70 GLY HA3 H 3.65 . 2 459 71 ILE N N 121.15 . 1 460 71 ILE H H 7.41 . 1 461 71 ILE HA H 4.05 . 1 462 71 ILE HB H 1.61 . 1 463 71 ILE HG2 H 0.18 . 1 464 71 ILE HG12 H 1.16 . 2 465 71 ILE HG13 H 0.95 . 2 466 71 ILE HD1 H 0.63 . 1 467 72 ASP N N 124.35 . 1 468 72 ASP H H 7.98 . 1 469 72 ASP HA H 4.81 . 1 470 72 ASP HB2 H 2.31 . 1 471 72 ASP HB3 H 2.41 . 1 472 73 TYR N N 121.15 . 1 473 73 TYR H H 8.69 . 1 474 73 TYR HA H 5.07 . 1 475 73 TYR HB2 H 2.64 . 1 476 73 TYR HB3 H 2.64 . 1 477 73 TYR HD1 H 6.84 . 1 478 73 TYR HD2 H 6.84 . 1 479 73 TYR HE1 H 6.84 . 1 480 73 TYR HE2 H 6.84 . 1 481 74 ASP N N 122.35 . 1 482 74 ASP H H 9.24 . 1 483 74 ASP HA H 5.19 . 1 484 74 ASP HB2 H 2.54 . 1 485 74 ASP HB3 H 2.27 . 1 486 75 ILE N N 105.65 . 1 487 75 ILE H H 9.30 . 1 488 75 ILE HA H 4.94 . 1 489 75 ILE HB H 1.92 . 1 490 75 ILE HG2 H 0.87 . 1 491 75 ILE HG12 H 1.67 . 2 492 75 ILE HG13 H 1.08 . 2 493 75 ILE HD1 H 0.79 . 1 494 76 SER N N 120.35 . 1 495 76 SER H H 8.98 . 1 496 76 SER HA H 5.62 . 1 497 76 SER HB2 H 3.59 . 2 498 76 SER HB3 H 3.41 . 2 499 77 VAL N N 119.65 . 1 500 77 VAL H H 8.32 . 1 501 77 VAL HA H 4.80 . 1 502 77 VAL HB H 1.23 . 1 503 77 VAL HG1 H -0.21 . 1 504 77 VAL HG2 H 0.28 . 1 505 78 ILE N N 129.75 . 1 506 78 ILE H H 9.25 . 1 507 78 ILE HA H 3.98 . 1 508 78 ILE HB H 1.60 . 1 509 78 ILE HG2 H 0.90 . 1 510 78 ILE HG12 H 1.19 . 1 511 78 ILE HG13 H 1.19 . 1 512 78 ILE HD1 H 0.77 . 1 513 79 THR N N 124.35 . 1 514 79 THR H H 8.63 . 1 515 79 THR HA H 4.21 . 1 516 79 THR HB H 3.92 . 1 517 79 THR HG2 H 1.11 . 1 518 80 LEU N N 125.05 . 1 519 80 LEU H H 8.46 . 1 520 80 LEU HA H 4.89 . 1 521 80 LEU HB2 H 1.46 . 2 522 80 LEU HB3 H 1.32 . 2 523 80 LEU HG H 1.58 . 1 524 80 LEU HD1 H 0.86 . 1 525 80 LEU HD2 H 0.83 . 1 526 81 ILE N N 115.35 . 1 527 81 ILE H H 8.00 . 1 528 81 ILE HA H 4.84 . 1 529 81 ILE HB H 1.82 . 1 530 81 ILE HG2 H 0.77 . 1 531 81 ILE HG12 H 1.10 . 2 532 81 ILE HG13 H 0.88 . 2 533 81 ILE HD1 H 0.67 . 1 534 82 ASN N N 119.65 . 1 535 82 ASN H H 8.88 . 1 536 82 ASN HA H 4.56 . 1 537 82 ASN HB2 H 2.76 . 2 538 82 ASN HB3 H 2.65 . 2 539 82 ASN ND2 N 112.70 . 1 540 82 ASN HD21 H 7.61 . 1 541 82 ASN HD22 H 6.91 . 1 542 83 GLY N N 114.95 . 1 543 83 GLY H H 8.87 . 1 544 83 GLY HA2 H 4.05 . 2 545 83 GLY HA3 H 3.78 . 2 546 84 GLY N N 107.05 . 1 547 84 GLY H H 7.62 . 1 548 84 GLY HA2 H 4.23 . 2 549 84 GLY HA3 H 3.77 . 2 550 85 GLU N N 115.75 . 1 551 85 GLU H H 8.23 . 1 552 85 GLU HA H 5.20 . 1 553 85 GLU HB2 H 1.88 . 1 554 85 GLU HB3 H 1.88 . 1 555 85 GLU HG2 H 2.15 . 1 556 85 GLU HG3 H 2.15 . 1 557 86 SER N N 116.45 . 1 558 86 SER H H 8.75 . 1 559 86 SER HA H 4.43 . 1 560 86 SER HB2 H 4.13 . 1 561 86 SER HB3 H 3.62 . 1 562 87 ALA N N 121.85 . 1 563 87 ALA H H 8.36 . 1 564 87 ALA HA H 4.52 . 1 565 87 ALA HB H 1.33 . 1 566 88 PRO HA H 4.26 . 1 567 88 PRO HB2 H 1.93 . 2 568 88 PRO HB3 H 1.71 . 2 569 88 PRO HG2 H 2.06 . 1 570 88 PRO HG3 H 2.06 . 1 571 88 PRO HD2 H 3.67 . 1 572 88 PRO HD3 H 3.67 . 1 573 89 THR N N 118.55 . 1 574 89 THR H H 7.86 . 1 575 89 THR HA H 4.40 . 1 576 89 THR HB H 4.03 . 1 577 89 THR HG2 H 1.16 . 1 578 90 THR N N 121.45 . 1 579 90 THR H H 8.29 . 1 580 90 THR HA H 5.02 . 1 581 90 THR HB H 3.68 . 1 582 90 THR HG2 H 0.98 . 1 583 91 LEU N N 127.25 . 1 584 91 LEU H H 8.96 . 1 585 91 LEU HA H 4.56 . 1 586 91 LEU HB2 H 1.31 . 1 587 91 LEU HB3 H 1.31 . 1 588 91 LEU HG H 1.28 . 1 589 91 LEU HD1 H 0.26 . 1 590 91 LEU HD2 H 0.68 . 1 591 92 THR N N 116.75 . 1 592 92 THR H H 8.35 . 1 593 92 THR HA H 5.38 . 1 594 92 THR HB H 3.87 . 1 595 92 THR HG2 H 1.13 . 1 596 93 GLN N N 126.15 . 1 597 93 GLN H H 9.06 . 1 598 93 GLN HA H 4.60 . 1 599 93 GLN HB2 H 1.97 . 1 600 93 GLN HB3 H 1.97 . 1 601 93 GLN HG2 H 2.11 . 1 602 93 GLN HG3 H 2.11 . 1 603 93 GLN NE2 N 111.00 . 1 604 93 GLN HE21 H 7.22 . 1 605 93 GLN HE22 H 6.57 . 1 606 94 GLN N N 124.35 . 1 607 94 GLN H H 8.27 . 1 608 94 GLN HA H 4.88 . 1 609 94 GLN HB2 H 1.99 . 1 610 94 GLN HB3 H 2.03 . 1 611 94 GLN HG2 H 2.31 . 2 612 94 GLN HG3 H 2.20 . 2 613 94 GLN NE2 N 112.50 . 1 614 94 GLN HE21 H 7.73 . 1 615 94 GLN HE22 H 6.66 . 1 616 95 THR N N 122.55 . 1 617 95 THR H H 8.59 . 1 618 95 THR HA H 4.40 . 1 619 95 THR HB H 4.41 . 1 620 95 THR HG2 H 1.09 . 1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _Citation_full ; Markley et al, J. Biomol. NMR, 12 (1998), 1-23. ; save_