data_4410 #Corrected using PDB structure: 1QK7A # #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 # 3 L HA 3.92 4.79 # 23 W HA 4.14 4.98 # 32 W HA 4.63 3.66 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.01 N/A N/A N/A N/A -0.06 # #bmr4410.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4410.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.07 N/A N/A N/A N/A +/-0.13 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.679 N/A N/A N/A N/A 0.547 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.191 N/A N/A N/A N/A 0.357 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Three dimensional structure of Selenocosmia huwena Lectin-I (SHL-I) from the venom of the spider Selenocosmia huwena by 2D-NMR ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lu Shanyun . . 2 Liang Songping . . 3 Gu Xiaocheng . . stop_ _BMRB_accession_number 4410 _BMRB_flat_file_name bmr4410.str _Entry_type new _Submission_date 1999-09-16 _Accession_date 1999-09-16 _Entry_origination author _NMR_STAR_version 2.1 _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' 173 'coupling constants' 11 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Lu, S., Liang, S., and Gu, X., "Three dimensional structure of Selenocosmia huwena Lectin-I (SHL-I) from the venom of the spider Selenocosmia huwena by 2D-NMR," J. Protein Chem. 18, 609-617 (1999). ; _Citation_title ; Three dimensional structure of Selenocosmia huwena Lectin-I (SHL-I) from the venom of the spider Selenocosmia huwena by 2D-NMR ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 99452410 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lu Shanyun . . 2 Liang Songping . . 3 Gu Xiaocheng . . stop_ _Journal_abbreviation "J. Protein Chem." _Journal_name_full . _Journal_volume 18 _Page_first 609 _Page_last 617 _Year 1999 loop_ _Keyword lectin stop_ save_ ################################## # Molecular system description # ################################## save_system_SHL-I _Saveframe_category molecular_system _Mol_system_name SHL-I _Abbreviation_common SHL-I loop_ _Mol_system_component_name _Mol_label SHL-I $SHL-I stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'fully oxidized' loop_ _Biological_function lectin stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1QK7 "A Chain A, Solution Structure Of Selenocosmia Huwena Lectin-I(Shl-I) By 2d-Nmr" . stop_ save_ ######################## # Monomeric polymers # ######################## save_SHL-I _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Selenocosmia huwena lectin-I" _Abbreviation_common SHL-I ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; GCLGDKCDYNNGCCSGYVCS RTWKWCVLAGPW ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 LEU 4 GLY 5 ASP 6 LYS 7 CYS 8 ASP 9 TYR 10 ASN 11 ASN 12 GLY 13 CYS 14 CYS 15 SER 16 GLY 17 TYR 18 VAL 19 CYS 20 SER 21 ARG 22 THR 23 TRP 24 LYS 25 TRP 26 CYS 27 VAL 28 LEU 29 ALA 30 GLY 31 PRO 32 TRP 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 1QK7 "A Chain A, Solution Structure Of SelenocosmiaHuwena Lectin-I(Shl-I) By 2d-Nmr" 100.00 32 100 100 1e-15 GenBank AAB36098.1 "SHLP-I=lectin-like haemagglutinatingpeptide [Selenocosmia huwena=Chinese bird spiders,venom, Peptide, 32 aa]" 100.00 32 100 100 3e-16 GenBank AAP33075.1 "huwenlectin-I precursor [Ornithoctonushuwena]" 38.55 83 100 100 3e-16 SWISS-PROT Q86C51 "TXL1_ORNHU Huwenlectin-I precursor (SHL-I)(SHLP-I)" 38.55 83 100 100 3e-16 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_atom_name single disulfide SHL-I 2 SG SHL-I 14 SG single disulfide SHL-I 7 SG SHL-I 19 SG single disulfide SHL-I 13 SG SHL-I 26 SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Secretion $SHL-I "Chinese bird spider" 29017 Eukaryota Metazoa Selenocosmia huwena "venom gland" stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $SHL-I 'natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SHL-I 5.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_SYBYL _Saveframe_category software _Name SYBYL _Version 6.3 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 600 save_ save_NMR_spectrometer2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Details ; 2D 1H-1H COSY 2D 1H-1H DQF-COSY 2D 1H-1H NOESY 2D 1H-1H TOCSY ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 0.1 n/a temperature 283 1 K stop_ save_ save_Ex-cond_2 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 4.5 0.1 n/a temperature 292 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 TSP H 1 'methyl protons' ppm 0.00 internal direct . internal . . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name SHL-I 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 GLY HA2 H 3.91 . 2 2 1 GLY HA3 H 3.78 . 2 3 2 CYS H H 7.79 . 1 4 2 CYS HA H 4.76 . 1 5 2 CYS HB2 H 3.50 . 2 6 2 CYS HB3 H 2.80 . 2 7 3 LEU H H 7.93 . 1 8 3 LEU HA H 3.93 . 1 9 3 LEU HB2 H 1.71 . 2 10 3 LEU HG H 1.46 . 1 11 3 LEU HD1 H 1.35 . 2 12 3 LEU HD2 H 0.97 . 2 13 4 GLY H H 9.35 . 1 14 4 GLY HA2 H 3.71 . 2 15 4 GLY HA3 H 2.85 . 2 16 5 ASP H H 7.70 . 1 17 5 ASP HA H 4.55 . 1 18 5 ASP HB2 H 2.85 . 2 19 5 ASP HB3 H 2.64 . 2 20 6 LYS H H 8.74 . 1 21 6 LYS HA H 4.50 . 1 22 6 LYS HB2 H 1.91 . 2 23 6 LYS HB3 H 1.74 . 2 24 6 LYS HG2 H 1.96 . 2 25 6 LYS HD2 H 1.86 . 2 26 6 LYS HD3 H 1.68 . 2 27 6 LYS HE2 H 3.14 . 2 28 6 LYS HZ H 7.68 . 1 29 7 CYS H H 8.19 . 1 30 7 CYS HA H 5.03 . 1 31 7 CYS HB2 H 3.23 . 2 32 7 CYS HB3 H 3.06 . 2 33 8 ASP H H 8.73 . 1 34 8 ASP HA H 4.59 . 1 35 8 ASP HB2 H 2.96 . 2 36 8 ASP HB3 H 2.88 . 2 37 9 TYR H H 8.31 . 1 38 9 TYR HA H 4.34 . 1 39 9 TYR HB2 H 3.06 . 2 40 9 TYR HB3 H 3.00 . 2 41 9 TYR HD1 H 7.14 . 1 42 9 TYR HD2 H 7.14 . 1 43 9 TYR HE1 H 6.82 . 1 44 9 TYR HE2 H 6.82 . 1 45 10 ASN H H 8.32 . 1 46 10 ASN HA H 4.59 . 1 47 10 ASN HB2 H 2.81 . 2 48 10 ASN HB3 H 2.69 . 2 49 10 ASN HD21 H 7.01 . 2 50 10 ASN HD22 H 7.76 . 2 51 11 ASN H H 8.09 . 1 52 11 ASN HA H 4.78 . 1 53 11 ASN HB2 H 2.74 . 2 54 11 ASN HB3 H 2.61 . 2 55 11 ASN HD21 H 6.93 . 2 56 11 ASN HD22 H 7.95 . 2 57 12 GLY H H 8.36 . 1 58 12 GLY HA2 H 4.26 . 2 59 12 GLY HA3 H 3.93 . 2 60 13 CYS H H 8.53 . 1 61 13 CYS HA H 4.92 . 1 62 13 CYS HB2 H 3.06 . 2 63 13 CYS HB3 H 2.72 . 2 64 14 CYS H H 7.81 . 1 65 14 CYS HA H 4.76 . 1 66 14 CYS HB2 H 3.40 . 2 67 14 CYS HB3 H 3.16 . 2 68 15 SER H H 8.43 . 1 69 15 SER HA H 4.31 . 1 70 15 SER HB2 H 3.87 . 2 71 16 GLY H H 9.08 . 1 72 16 GLY HA2 H 4.38 . 2 73 16 GLY HA3 H 3.67 . 2 74 17 TYR H H 8.54 . 1 75 17 TYR HA H 5.28 . 1 76 17 TYR HB2 H 3.23 . 2 77 17 TYR HB3 H 2.70 . 2 78 17 TYR HD1 H 6.74 . 1 79 17 TYR HD2 H 6.74 . 1 80 17 TYR HE1 H 6.97 . 1 81 17 TYR HE2 H 6.97 . 1 82 18 VAL H H 9.85 . 1 83 18 VAL HA H 4.62 . 1 84 18 VAL HB H 2.10 . 1 85 18 VAL HG1 H 0.94 . 2 86 18 VAL HG2 H 0.84 . 2 87 19 CYS H H 9.02 . 1 88 19 CYS HA H 4.72 . 1 89 19 CYS HB2 H 2.85 . 2 90 19 CYS HB3 H 2.65 . 2 91 20 SER H H 8.42 . 1 92 20 SER HA H 4.40 . 1 93 20 SER HB2 H 3.92 . 2 94 21 ARG H H 9.26 . 1 95 21 ARG HA H 4.06 . 1 96 21 ARG HB2 H 1.82 . 2 97 21 ARG HB3 H 1.62 . 2 98 21 ARG HG2 H 1.85 . 2 99 21 ARG HG3 H 1.72 . 2 100 21 ARG HD2 H 3.14 . 2 101 22 THR H H 7.57 . 1 102 22 THR HA H 3.73 . 1 103 22 THR HB H 3.03 . 1 104 22 THR HG2 H 0.16 . 1 105 23 TRP H H 7.25 . 1 106 23 TRP HA H 4.15 . 1 107 23 TRP HB2 H 1.33 . 2 108 23 TRP HB3 H 1.02 . 2 109 23 TRP HD1 H 6.87 . 1 110 23 TRP HE1 H 10.13 . 1 111 23 TRP HE3 H 7.70 . 1 112 23 TRP HZ2 H 7.48 . 1 113 23 TRP HZ3 H 7.16 . 1 114 23 TRP HH2 H 7.24 . 1 115 24 LYS H H 7.85 . 1 116 24 LYS HA H 3.87 . 1 117 24 LYS HB2 H 2.20 . 2 118 24 LYS HB3 H 2.13 . 2 119 24 LYS HG2 H 1.27 . 2 120 24 LYS HG3 H 1.22 . 2 121 24 LYS HD2 H 1.65 . 2 122 24 LYS HD3 H 1.41 . 2 123 24 LYS HE2 H 2.97 . 2 124 24 LYS HZ H 7.51 . 1 125 25 TRP H H 7.05 . 1 126 25 TRP HA H 5.61 . 1 127 25 TRP HB2 H 3.23 . 2 128 25 TRP HB3 H 2.77 . 2 129 25 TRP HD1 H 7.09 . 1 130 25 TRP HE1 H 10.21 . 1 131 25 TRP HE3 H 7.55 . 1 132 25 TRP HZ2 H 6.65 . 1 133 25 TRP HZ3 H 7.18 . 1 134 25 TRP HH2 H 6.83 . 1 135 26 CYS H H 9.22 . 1 136 26 CYS HA H 5.32 . 1 137 26 CYS HB2 H 3.41 . 2 138 26 CYS HB3 H 2.84 . 2 139 27 VAL H H 9.86 . 1 140 27 VAL HA H 5.08 . 1 141 27 VAL HB H 2.55 . 1 142 27 VAL HG1 H 1.40 . 2 143 27 VAL HG2 H 1.01 . 2 144 28 LEU H H 8.69 . 1 145 28 LEU HA H 3.42 . 1 146 28 LEU HB2 H 1.47 . 2 147 28 LEU HB3 H 1.41 . 2 148 28 LEU HG H 1.45 . 1 149 28 LEU HD1 H 0.72 . 2 150 28 LEU HD2 H 0.58 . 2 151 29 ALA H H 8.13 . 1 152 29 ALA HA H 4.18 . 1 153 29 ALA HB H 1.23 . 1 154 30 GLY H H 8.03 . 1 155 30 GLY HA2 H 4.02 . 2 156 30 GLY HA3 H 3.83 . 2 157 31 PRO HA H 4.37 . 1 158 31 PRO HB2 H 2.03 . 2 159 31 PRO HB3 H 1.79 . 2 160 31 PRO HG2 H 1.62 . 2 161 31 PRO HG3 H 1.86 . 2 162 31 PRO HD2 H 3.42 . 2 163 31 PRO HD3 H 3.34 . 2 164 32 TRP H H 7.89 . 1 165 32 TRP HA H 4.64 . 1 166 32 TRP HB2 H 3.38 . 2 167 32 TRP HB3 H 3.26 . 2 168 32 TRP HD1 H 7.25 . 1 169 32 TRP HE1 H 10.15 . 1 170 32 TRP HE3 H 7.71 . 1 171 32 TRP HZ2 H 7.41 . 1 172 32 TRP HZ3 H 7.12 . 1 173 32 TRP HH2 H 7.19 . 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name SHL-I 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 6 LYS H 6 LYS HA 3.5 . 3JHNHA 10 ASN H 10 ASN HA 9.5 . 3JHNHA 13 CYS H 13 CYS HA 8.3 . 3JHNHA 15 SER H 15 SER HA 4.9 . 3JHNHA 17 TYR H 17 TYR HA 10.4 . 3JHNHA 18 VAL H 18 VAL HA 9.2 . 3JHNHA 20 SER H 20 SER HA 5.2 . 3JHNHA 21 ARG H 21 ARG HA 3.4 . 3JHNHA 26 CYS H 26 CYS HA 2.6 . 3JHNHA 27 VAL H 27 VAL HA 12.0 . 3JHNHA 28 LEU H 28 LEU HA 5.3 . stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _MEDLINE_UI_code 96172664 _Citation_full ; Liang SP, Pan X, "A lectin-like peptide isolated from the venom of the Chinese bird spider Selenocosmia huwena," Toxicon. 1995 Jul;33(7):875-82. ; save_