data_7211 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shift Assignments of Erabutoxin b ; _BMRB_accession_number 7211 _BMRB_flat_file_name bmr7211.str _Entry_type original _Submission_date 2006-07-06 _Accession_date 2006-07-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chuang Woei-Jer . . 2 Chen Chu-Chun . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 354 "15N chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-05-28 original author . stop_ _Original_release_date 2009-05-28 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title '1H and 15N Chemical Shifts of recombinant erabutoxin b' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chuang Woei-Jer . . 2 Chen Chu-Chun . . 3 Cheng Chun-Ho . . 4 Chen Yi-Chun . . 5 Chen Chiu-Yueh . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'Erabutoxin b' NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Erabutoxin b monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'erabutoxin b monomer' $snake_toxin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'inhibit nAChR function and block neurotransmission' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_snake_toxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'erabutoxin b' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'binds to nAChR and block neurotransmission' neurotoxin stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; RICFNHQSSQPQTTKTCSPG ESSCYHKQWSDFRGTIIERG CGCPTVKPGIKLSCCESEVC NN ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 ILE 3 CYS 4 PHE 5 ASN 6 HIS 7 GLN 8 SER 9 SER 10 GLN 11 PRO 12 GLN 13 THR 14 THR 15 LYS 16 THR 17 CYS 18 SER 19 PRO 20 GLY 21 GLU 22 SER 23 SER 24 CYS 25 TYR 26 HIS 27 LYS 28 GLN 29 TRP 30 SER 31 ASP 32 PHE 33 ARG 34 GLY 35 THR 36 ILE 37 ILE 38 GLU 39 ARG 40 GLY 41 CYS 42 GLY 43 CYS 44 PRO 45 THR 46 VAL 47 LYS 48 PRO 49 GLY 50 ILE 51 LYS 52 LEU 53 SER 54 CYS 55 CYS 56 GLU 57 SER 58 GLU 59 VAL 60 CYS 61 ASN 62 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-20 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 1ERA "Tertiary Structure Of Erabutoxin B In Aqueous Solution Elucidated By Two-Dimensional Nuclear Magnetic Resonance" 100.00 62 100.00 100.00 1.49e-36 PDB 1FRA "Tertiary Structure Of Erabutoxin B In Aqueous Solution Elucidated By Two-Dimensional Nuclear Magnetic Resonance" 100.00 62 100.00 100.00 1.49e-36 PDB 1QKD Erabutoxin 100.00 62 98.39 100.00 1.09e-35 PDB 1QKE Erabutoxin 100.00 62 98.39 100.00 1.09e-35 PDB 3EBX "Refinement At 1.4 Angstroms Resolution Of A Model Of Erabutoxin B. Treatment Of Ordered Solvent And Discrete Disorder" 100.00 62 100.00 100.00 1.49e-36 PDB 5EBX "The Crystal Structure Of Erabutoxin A At 2.0 Angstroms Resolution" 100.00 62 98.39 100.00 1.09e-35 PDB 6EBX "Structure Determination Of A Dimeric Form Of Erabutoxin B, Crystallized From Thiocyanate Solution" 100.00 62 100.00 100.00 1.49e-36 DBJ BAA75749 "short chain neurotoxin [Laticauda semifasciata]" 100.00 83 100.00 100.00 2.01e-37 DBJ BAA75750 "short chain neurotoxin [Laticauda semifasciata]" 100.00 83 100.00 100.00 2.01e-37 DBJ BAA75751 "short chain neurotoxin [Laticauda semifasciata]" 100.00 83 100.00 100.00 2.01e-37 DBJ BAA75752 "short chain neurotoxin [Laticauda semifasciata]" 100.00 83 98.39 100.00 1.75e-36 DBJ BAC78199 "erabutoxin a [Laticauda semifasciata]" 100.00 83 98.39 100.00 1.75e-36 EMBL CAA26373 "unnamed protein product [Laticauda semifasciata]" 100.00 83 98.39 100.00 1.75e-36 EMBL CAA34824 "unnamed protein product [Laticauda semifasciata]" 100.00 83 100.00 100.00 2.01e-37 EMBL CAA35770 "erabutoxin c precursor [Laticauda semifasciata]" 100.00 83 98.39 98.39 1.06e-36 SP P60775 "RecName: Full=Erabutoxin a; Short=ETXA; AltName: Full=Short neurotoxin 1a; Flags: Precursor [Laticauda semifasciata]" 100.00 83 98.39 100.00 1.75e-36 SP Q7T2I5 "RecName: Full=Erabutoxin c; Short=ETXC; AltName: Full=Short neurotoxin 1c; Flags: Precursor [Laticauda semifasciata]" 100.00 83 98.39 98.39 1.06e-36 SP Q90VW1 "RecName: Full=Erabutoxin b; Short=ETXB; AltName: Full=Short neurotoxin 1b; Flags: Precursor [Laticauda semifasciata]" 100.00 83 100.00 100.00 2.01e-37 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $snake_toxin 'sea snake' 8631 Eukaryota Metazoa Laticauda semifasciata 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 $snake_toxin 'recombinant technology' 'Pichia pastoris' Pichia pastoris . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $snake_toxin 3 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $snake_toxin 3 mM . D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $snake_toxin 3 mM '[U-98% 15N]' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_15N-edited_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY' _Sample_label . save_ save_15N-edited_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY' _Sample_label . save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_DQF-COSY _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N-edited_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N-edited_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details 'in 90% H2O and 10 % D2O or in 100 % D2O' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.05 pH temperature 300 0.01 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $citation_1 $citation_1 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $citation_1 $citation_1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $xwinnmr stop_ loop_ _Experiment_label 1H15N_HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'erabutoxin b monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ARG H H 8.74 0.01 1 2 1 1 ARG HA H 4.68 0.01 1 3 1 1 ARG HB2 H 1.74 0.01 1 4 1 1 ARG HB3 H 1.63 0.01 1 5 1 1 ARG HG2 H 1.52 0.01 1 6 1 1 ARG HG3 H 1.22 0.01 1 7 1 1 ARG HD2 H 3.72 0.01 1 8 1 1 ARG HD3 H 3.19 0.01 1 9 1 1 ARG HE H 6.52 0.01 1 10 1 1 ARG N N 124.2 0.01 1 11 2 2 ILE H H 9.19 0.01 1 12 2 2 ILE HA H 4.74 0.01 1 13 2 2 ILE HB H 1.52 0.01 1 14 2 2 ILE HG12 H 1.91 0.01 1 15 2 2 ILE HG13 H 1.27 0.01 1 16 2 2 ILE HG2 H 0.64 0.01 1 17 2 2 ILE HD1 H 0.9 0.01 1 18 2 2 ILE N N 126.19 0.01 1 19 3 3 CYS H H 8.29 0.01 1 20 3 3 CYS HA H 5.01 0.01 1 21 3 3 CYS HB2 H 3.06 0.01 1 22 3 3 CYS HB3 H 2.3 0.01 1 23 3 3 CYS N N 121.21 0.01 1 24 4 4 PHE H H 9.11 0.01 1 25 4 4 PHE HA H 5.41 0.01 1 26 4 4 PHE HB2 H 4.05 0.01 1 27 4 4 PHE HB3 H 2.67 0.01 1 28 4 4 PHE HD1 H 7.33 0.01 1 29 4 4 PHE HE2 H 7.33 0.01 1 30 5 5 ASN H H 9.03 0.01 1 31 5 5 ASN HA H 4.82 0.01 1 32 5 5 ASN HB2 H 3.11 0.01 1 33 5 5 ASN HB3 H 2.04 0.01 1 34 5 5 ASN HD21 H 7.62 0.01 1 35 5 5 ASN HD22 H 6.89 0.01 1 36 5 5 ASN N N 116.74 0.01 1 37 6 6 HIS H H 9.34 0.01 1 38 6 6 HIS HA H 4.6 0.01 1 39 6 6 HIS HB2 H 3.6 0.01 1 40 6 6 HIS HB3 H 2.77 0.01 1 41 6 6 HIS HD1 H 6.82 0.01 1 42 6 6 HIS N N 122.46 0.01 1 43 7 7 GLN H H 8.52 0.01 1 44 7 7 GLN HA H 4.72 0.01 1 45 7 7 GLN HB2 H 2.08 0.01 1 46 7 7 GLN HB3 H 1.97 0.01 1 47 7 7 GLN HG2 H 2.53 0.01 1 48 7 7 GLN HG3 H 2.43 0.01 1 49 7 7 GLN HE21 H 7.53 0.01 1 50 7 7 GLN HE22 H 6.89 0.01 1 51 7 7 GLN N N 120.22 0.01 1 52 8 8 SER H H 9.45 0.01 1 53 8 8 SER HA H 3.82 0.01 1 54 8 8 SER HB2 H 4.07 0.01 1 55 8 8 SER HB3 H 3.98 0.01 1 56 8 8 SER N N 115.99 0.01 1 57 9 9 SER H H 8.07 0.01 1 58 9 9 SER HA H 4.87 0.01 1 59 9 9 SER HB2 H 4.02 0.01 1 60 9 9 SER HB3 H 3.97 0.01 1 61 9 9 SER N N 117.73 0.01 1 62 10 10 GLN H H 8.12 0.01 1 63 10 10 GLN HA H 4.38 0.01 1 64 10 10 GLN HB2 H 2.4 0.01 1 65 10 10 GLN HB3 H 2.27 0.01 1 66 10 10 GLN HG2 H 2.64 0.01 1 67 10 10 GLN HG3 H 2.51 0.01 1 68 10 10 GLN HE21 H 7.35 0.01 1 69 10 10 GLN HE22 H 6.89 0.01 1 70 10 10 GLN N N 121.21 0.01 1 71 11 11 PRO HA H 4.47 0.01 1 72 11 11 PRO HB2 H 2.46 0.01 1 73 11 11 PRO HB3 H 1.8 0.01 1 74 11 11 PRO HG2 H 2.17 0.01 1 75 11 11 PRO HG3 H 2.03 0.01 1 76 11 11 PRO HD2 H 3.83 0.01 1 77 11 11 PRO HD3 H 3.69 0.01 1 78 12 12 GLN H H 7.82 0.01 1 79 12 12 GLN HA H 2.28 0.01 1 80 12 12 GLN HB2 H 2.06 0.01 1 81 12 12 GLN HB3 H 1.74 0.01 1 82 12 12 GLN HG2 H 1.66 0.01 1 83 12 12 GLN HG3 H 1.48 0.01 1 84 12 12 GLN HE21 H 6.94 0.01 1 85 12 12 GLN HE22 H 6.72 0.01 1 86 12 12 GLN N N 117.98 0.01 1 87 13 13 THR H H 7.53 0.01 1 88 13 13 THR HA H 4.76 0.01 1 89 13 13 THR HB H 4.42 0.01 1 90 13 13 THR HG2 H 1.28 0.01 1 91 13 13 THR N N 113.01 0.01 1 92 14 14 THR H H 8.35 0.01 1 93 14 14 THR HA H 5.25 0.01 1 94 14 14 THR HB H 3.87 0.01 1 95 14 14 THR HG2 H 0.84 0.01 1 96 14 14 THR N N 109.28 0.01 1 97 15 15 LYS H H 8.91 0.01 1 98 15 15 LYS HA H 4.6 0.01 1 99 15 15 LYS HB2 H 1.73 0.01 1 100 15 15 LYS HB3 H 1.52 0.01 1 101 15 15 LYS HG2 H 1.24 0.01 1 102 15 15 LYS HG3 H 1.24 0.01 1 103 15 15 LYS HD2 H 1.27 0.01 1 104 15 15 LYS HD3 H 1.27 0.01 1 105 15 15 LYS HE2 H 3.05 0.01 1 106 15 15 LYS HE3 H 3.05 0.01 1 107 15 15 LYS N N 118.48 0.01 1 108 16 16 THR H H 8.37 0.01 1 109 16 16 THR HA H 4.48 0.01 1 110 16 16 THR HB H 4.08 0.01 1 111 16 16 THR HG2 H 1.3 0.01 1 112 16 16 THR N N 119.22 0.01 1 113 17 17 CYS H H 8.44 0.01 1 114 17 17 CYS HA H 4.72 0.01 1 115 17 17 CYS HB2 H 3.98 0.01 1 116 17 17 CYS HB3 H 2.7 0.01 1 117 17 17 CYS N N 124.2 0.01 1 118 18 18 SER H H 8.98 0.01 1 119 18 18 SER HA H 4.6 0.01 1 120 18 18 SER HB2 H 3.95 0.01 1 121 18 18 SER HB3 H 3.86 0.01 1 122 18 18 SER N N 116.74 0.01 1 123 19 19 PRO HA H 4.4 0.01 1 124 19 19 PRO HB2 H 2.4 0.01 1 125 19 19 PRO HB3 H 1.91 0.01 1 126 19 19 PRO HG2 H 2.17 0.01 1 127 19 19 PRO HG3 H 2.06 0.01 1 128 19 19 PRO HD2 H 3.86 0.01 1 129 19 19 PRO HD3 H 3.73 0.01 1 130 20 20 GLY H H 8.7 0.01 1 131 20 20 GLY HA2 H 4.17 0.01 1 132 20 20 GLY HA3 H 3.72 0.01 1 133 20 20 GLY N N 111.02 0.01 1 134 21 21 GLU H H 7.74 0.01 1 135 21 21 GLU HA H 4.48 0.01 1 136 21 21 GLU HB2 H 2.09 0.01 1 137 21 21 GLU HB3 H 2.09 0.01 1 138 21 21 GLU HG2 H 2.27 0.01 1 139 21 21 GLU HG3 H 2.27 0.01 1 140 21 21 GLU N N 120.74 0.01 1 141 22 22 SER H H 8.59 0.01 1 142 22 22 SER HA H 4.57 0.01 1 143 22 22 SER HB2 H 3.95 0.01 1 144 22 22 SER HB3 H 3.72 0.01 1 145 22 22 SER N N 119.47 0.01 1 146 23 23 SER H H 9.05 0.01 1 147 23 23 SER HA H 5.56 0.01 1 148 23 23 SER HB2 H 3.82 0.01 1 149 23 23 SER HB3 H 3.63 0.01 1 150 23 23 SER N N 119.97 0.01 1 151 24 24 CYS H H 9.32 0.01 1 152 24 24 CYS HA H 5.79 0.01 1 153 24 24 CYS HB2 H 3.43 0.01 1 154 24 24 CYS HB3 H 2.88 0.01 1 155 24 24 CYS N N 117.98 0.01 1 156 25 25 TYR H H 8.8 0.01 1 157 25 25 TYR HA H 6.21 0.01 1 158 25 25 TYR HB2 H 3.84 0.01 1 159 25 25 TYR HB3 H 3.02 0.01 1 160 25 25 TYR HD1 H 6.82 0.01 1 161 25 25 TYR HE2 H 6.82 0.01 1 162 25 25 TYR N N 113.26 0.01 1 163 26 26 HIS H H 9.19 0.01 1 164 26 26 HIS HA H 5.07 0.01 1 165 26 26 HIS HB2 H 3.36 0.01 1 166 26 26 HIS HB3 H 2.91 0.01 1 167 26 26 HIS HD1 H 7.2 0.01 1 168 26 26 HIS N N 124.2 0.01 1 169 27 27 LYS H H 9.88 0.01 1 170 27 27 LYS HA H 5.52 0.01 1 171 27 27 LYS HB2 H 2.18 0.01 1 172 27 27 LYS HB3 H 1.92 0.01 1 173 27 27 LYS HG2 H 1.42 0.01 1 174 27 27 LYS HG3 H 1.42 0.01 1 175 27 27 LYS HD2 H 1.59 0.01 1 176 27 27 LYS HD3 H 1.59 0.01 1 177 27 27 LYS HE2 H 2.49 0.01 1 178 27 27 LYS HE3 H 2.49 0.01 1 179 27 27 LYS N N 129.42 0.01 1 180 28 28 GLN H H 9.32 0.01 1 181 28 28 GLN HA H 5.84 0.01 1 182 28 28 GLN HB2 H 2.1 0.01 1 183 28 28 GLN HB3 H 2.04 0.01 1 184 28 28 GLN HG2 H 2.28 0.01 1 185 28 28 GLN HG3 H 2.28 0.01 1 186 28 28 GLN HE21 H 7.39 0.01 1 187 28 28 GLN HE22 H 6.9 0.01 1 188 28 28 GLN N N 124.69 0.01 1 189 29 29 TRP H H 8.93 0.01 1 190 29 29 TRP HA H 5.12 0.01 1 191 29 29 TRP HB2 H 3.58 0.01 1 192 29 29 TRP HB3 H 3.43 0.01 1 193 29 29 TRP HD1 H 7 0.01 1 194 29 29 TRP HE1 H 10.22 0.01 1 195 29 29 TRP HE3 H 7.27 0.01 1 196 29 29 TRP HZ2 H 6.82 0.01 1 197 29 29 TRP N N 125.94 8.93 1 198 30 30 SER H H 8.47 0.01 1 199 30 30 SER HA H 5.26 0.01 1 200 30 30 SER HB2 H 3.82 0.01 1 201 30 30 SER HB3 H 3.66 0.01 1 202 30 30 SER N N 113.01 0.01 1 203 31 31 ASP H H 8.64 0.01 1 204 31 31 ASP HA H 4.81 0.01 1 205 31 31 ASP HB2 H 3.21 0.01 1 206 31 31 ASP HB3 H 2.9 0.01 1 207 31 31 ASP N N 123.7 0.01 1 208 32 32 PHE H H 8.23 0.01 1 209 32 32 PHE HA H 4.46 0.01 1 210 32 32 PHE HB2 H 3.29 0.01 1 211 32 32 PHE HB3 H 3.21 0.01 1 212 32 32 PHE HD1 H 7.35 0.01 1 213 32 32 PHE HD2 H 7.52 0.01 1 214 32 32 PHE HE1 H 7.52 0.01 1 215 32 32 PHE HE2 H 7.35 0.01 1 216 32 32 PHE N N 117.48 0.01 1 217 33 33 ARG H H 8.33 0.01 1 218 33 33 ARG HA H 4.07 0.01 1 219 33 33 ARG HB2 H 1.68 0.01 1 220 33 33 ARG HB3 H 1.68 0.01 1 221 33 33 ARG HG2 H 1.31 0.01 1 222 33 33 ARG HG3 H 0.84 0.01 1 223 33 33 ARG HD2 H 3.1 0.01 1 224 33 33 ARG HD3 H 2.96 0.01 1 225 33 33 ARG HE H 7.27 0.01 1 226 33 33 ARG N N 119.22 0.01 1 227 34 34 GLY H H 7.94 0.01 1 228 34 34 GLY HA2 H 4.35 0.01 1 229 34 34 GLY HA3 H 3.78 0.01 1 230 34 34 GLY N N 108.03 0.01 1 231 35 35 THR H H 8.4 0.01 1 232 35 35 THR HA H 4.54 0.01 1 233 35 35 THR HB H 3.98 0.01 1 234 35 35 THR HG2 H 1.16 0.01 1 235 35 35 THR N N 116.99 0.01 1 236 36 36 ILE H H 8.82 0.01 1 237 36 36 ILE HA H 3.85 0.01 1 238 36 36 ILE HB H 0.04 0.01 1 239 36 36 ILE HG12 H 0.89 0.01 1 240 36 36 ILE HG13 H 0.58 0.01 1 241 36 36 ILE HG2 H 0.16 0.01 1 242 36 36 ILE HD1 H 0.34 0.01 1 243 36 36 ILE N N 130.16 0.01 1 244 37 37 ILE H H 7.34 0.01 1 245 37 37 ILE HA H 4.98 0.01 1 246 37 37 ILE HB H 1.17 0.01 1 247 37 37 ILE HG12 H 1.45 0.01 1 248 37 37 ILE HG13 H 0.72 0.01 1 249 37 37 ILE HG2 H 0.14 0.01 1 250 37 37 ILE HD1 H 0.71 0.01 1 251 37 37 ILE N N 121.71 0.01 1 252 38 38 GLU H H 9.38 0.01 1 253 38 38 GLU HA H 4.76 0.01 1 254 38 38 GLU HB2 H 2.23 0.01 1 255 38 38 GLU HB3 H 2.23 0.01 1 256 38 38 GLU HG2 H 2.55 0.01 1 257 38 38 GLU HG3 H 2.55 0.01 1 258 38 38 GLU N N 127.68 0.01 1 259 39 39 ARG H H 8.43 0.01 1 260 39 39 ARG HA H 4.85 0.01 1 261 39 39 ARG HB2 H 1.59 0.01 1 262 39 39 ARG HB3 H 1.2 0.01 1 263 39 39 ARG HG2 H 1.03 0.01 1 264 39 39 ARG HG3 H 1.03 0.01 1 265 39 39 ARG HD2 H 3.1 0.01 1 266 39 39 ARG HD3 H 2.39 0.01 1 267 39 39 ARG HE H 6.99 0.01 1 268 39 39 ARG N N 126.19 0.01 1 269 40 40 GLY H H 6.13 0.01 1 270 40 40 GLY HA2 H 3.85 0.01 1 271 40 40 GLY HA3 H 3.05 0.01 1 272 40 40 GLY N N 103.06 0.01 1 273 41 41 CYS H H 8.55 0.01 1 274 41 41 CYS HA H 5.43 0.01 1 275 41 41 CYS HB2 H 3.19 0.01 1 276 41 41 CYS HB3 H 3.04 0.01 1 277 41 41 CYS N N 118.48 0.01 1 278 42 42 GLY H H 9.15 0.01 1 279 42 42 GLY HA2 H 4.16 0.01 1 280 42 42 GLY HA3 H 3.73 0.01 1 281 42 42 GLY N N 110.27 0.01 1 282 43 43 CYS H H 8.13 0.01 1 283 43 43 CYS HA H 5.22 0.01 1 284 43 43 CYS HB2 H 2.96 0.01 1 285 43 43 CYS HB3 H 2.83 0.01 1 286 43 43 CYS N N 113.26 0.01 1 287 44 44 PRO HA H 4.57 0.01 1 288 44 44 PRO HB2 H 2.02 0.01 1 289 44 44 PRO HB3 H 1.76 0.01 1 290 44 44 PRO HG2 H 1.26 0.01 1 291 44 44 PRO HG3 H 0.93 0.01 1 292 44 44 PRO HD2 H 3.07 0.01 1 293 44 44 PRO HD3 H 2.99 0.01 1 294 45 45 THR H H 7.8 0.01 1 295 45 45 THR HA H 4.23 0.01 1 296 45 45 THR HB H 3.99 0.01 1 297 45 45 THR HG2 H 1.19 0.01 1 298 45 45 THR N N 111.02 0.01 1 299 46 46 VAL H H 8.33 0.01 1 300 46 46 VAL HA H 4.44 0.01 1 301 46 46 VAL HB H 2.08 0.01 1 302 46 46 VAL HG1 H 0.86 0.01 1 303 46 46 VAL HG2 H 0.78 0.01 1 304 46 46 VAL N N 118.48 0.01 1 305 47 47 LYS H H 7.84 0.01 1 306 47 47 LYS HA H 4.52 0.01 1 307 47 47 LYS HB2 H 1.8 0.01 1 308 47 47 LYS HB3 H 1.62 0.01 1 309 47 47 LYS HG2 H 1.51 0.01 1 310 47 47 LYS HG3 H 1.43 0.01 1 311 47 47 LYS HD2 H 1.63 0.01 1 312 47 47 LYS HD3 H 1.63 0.01 1 313 47 47 LYS HE2 H 2.9 0.01 1 314 47 47 LYS HE3 H 2.9 0.01 1 315 47 47 LYS N N 122.46 0.01 1 316 48 48 PRO HA H 4.45 0.01 1 317 48 48 PRO HB2 H 2.49 0.01 1 318 48 48 PRO HB3 H 1.78 0.01 1 319 48 48 PRO HG2 H 2.03 0.01 1 320 48 48 PRO HD2 H 3.84 0.01 1 321 48 48 PRO HD3 H 3.67 0.01 1 322 49 49 GLY H H 8.68 0.01 1 323 49 49 GLY HA2 H 4.34 0.01 1 324 49 49 GLY HA3 H 3.68 0.01 1 325 49 49 GLY N N 110.77 0.01 1 326 50 50 ILE H H 7.64 0.01 1 327 50 50 ILE HA H 4.41 0.01 1 328 50 50 ILE HB H 1.96 0.01 1 329 50 50 ILE HG12 H 1.22 0.01 1 330 50 50 ILE HG13 H 0.98 0.01 1 331 50 50 ILE HG2 H 0.81 0.01 1 332 50 50 ILE HD1 H 0.45 0.01 1 333 50 50 ILE N N 120.72 0.01 1 334 51 51 LYS H H 8.81 0.01 1 335 51 51 LYS HA H 4.59 0.01 1 336 51 51 LYS HB2 H 1.96 0.01 1 337 51 51 LYS HB3 H 1.96 0.01 1 338 51 51 LYS HG2 H 1.52 0.01 1 339 51 51 LYS HG3 H 1.4 0.01 1 340 51 51 LYS HD2 H 1.68 0.01 1 341 51 51 LYS HD3 H 1.68 0.01 1 342 51 51 LYS HE2 H 2.95 0.01 1 343 51 51 LYS HE3 H 2.95 0.01 1 344 51 51 LYS N N 127.43 0.01 1 345 52 52 LEU H H 8.95 0.01 1 346 52 52 LEU HA H 5.43 0.01 1 347 52 52 LEU HB2 H 1.93 0.01 1 348 52 52 LEU HB3 H 1.27 0.01 1 349 52 52 LEU HG H 1.52 0.01 1 350 52 52 LEU HD1 H 0.89 0.01 1 351 52 52 LEU HD2 H 0.89 0.01 1 352 52 52 LEU N N 130.46 0.01 1 353 53 53 SER H H 9.2 0.01 1 354 53 53 SER HA H 4.92 0.01 1 355 53 53 SER HB2 H 3.81 0.01 1 356 53 53 SER HB3 H 3.81 0.01 1 357 53 53 SER N N 121.46 0.01 1 358 54 54 CYS H H 9.14 0.01 1 359 54 54 CYS HA H 5.82 0.01 1 360 54 54 CYS HB2 H 3.54 0.01 1 361 54 54 CYS HB3 H 3.2 0.01 1 362 55 55 CYS H H 9.32 0.01 1 363 55 55 CYS HA H 5.12 0.01 1 364 55 55 CYS HB2 H 3.43 0.01 1 365 55 55 CYS HB3 H 3.32 0.01 1 366 55 55 CYS N N 118.48 0.01 1 367 56 56 GLU H H 8.71 0.01 1 368 56 56 GLU HA H 5.26 0.01 1 369 56 56 GLU HB2 H 1.89 0.01 1 370 56 56 GLU HB3 H 1.89 0.01 1 371 56 56 GLU HG2 H 2.27 0.01 1 372 56 56 GLU HG3 H 2.21 0.01 1 373 56 56 GLU N N 120.96 0.01 1 374 57 57 SER H H 7.47 0.01 1 375 57 57 SER HA H 4.57 0.01 1 376 57 57 SER HB2 H 3.94 0.01 1 377 57 57 SER HB3 H 3.89 0.01 1 378 57 57 SER N N 113.5 0.01 1 379 58 58 GLU H H 8.2 0.01 1 380 58 58 GLU HA H 4.74 0.01 1 381 58 58 GLU HB2 H 2 0.01 1 382 58 58 GLU HB3 H 2 0.01 1 383 58 58 GLU HG2 H 2.36 0.01 1 384 58 58 GLU HG3 H 2.36 0.01 1 385 58 58 GLU N N 118.73 0.01 1 386 59 59 VAL H H 8.95 0.01 1 387 59 59 VAL HA H 3.23 0.01 1 388 59 59 VAL HB H 1.73 0.01 1 389 59 59 VAL HG1 H 0.61 0.01 1 390 59 59 VAL HG2 H 0.14 0.01 1 391 59 59 VAL N N 112.26 0.01 1 392 60 60 CYS H H 6.82 0.01 1 393 60 60 CYS HA H 4.63 0.01 1 394 60 60 CYS HB2 H 3.45 0.01 1 395 60 60 CYS HB3 H 3.31 0.01 1 396 60 60 CYS N N 109.77 0.01 1 397 61 61 ASN H H 9.66 0.01 1 398 61 61 ASN HA H 4.83 0.01 1 399 61 61 ASN HB2 H 2.88 0.01 1 400 61 61 ASN HB3 H 2.32 0.01 1 401 61 61 ASN HD21 H 8.12 0.01 1 402 61 61 ASN HD22 H 8.05 0.01 1 403 61 61 ASN N N 121.46 0.01 1 404 62 62 ASN H H 8.18 0.01 1 405 62 62 ASN HA H 3.97 0.01 1 406 62 62 ASN HB2 H 2.63 0.01 1 407 62 62 ASN HB3 H 2.63 0.01 1 408 62 62 ASN HD21 H 7.4 0.01 1 409 62 62 ASN HD22 H 6.7 0.01 1 410 62 62 ASN N N 121.71 0.01 1 stop_ save_