data_16857 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human Jagged-1, exon 6 ; _BMRB_accession_number 16857 _BMRB_flat_file_name bmr16857.str _Entry_type new _Submission_date 2010-04-13 _Accession_date 2010-04-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Human Jagged-1, residues 252-295; includes the C-terminal part of EGF1 and the entire EGF2' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pintar Alessandro . . 2 Guarnaccia Corrado . . 3 Pongor Sandor . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 262 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-19 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Exon 6 of human JAG1 encodes a conserved structural unit.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19586525 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pintar Alessandro . . 2 Guarnaccia Corrado . . 3 Dhir Somdutta . . 4 Pongor Sandor . . stop_ _Journal_abbreviation 'BMC Struct. Biol.' _Journal_name_full 'BMC structural biology' _Journal_volume 9 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 43 _Page_last 43 _Year 2009 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title 'Exon 6 of human Jagged-1 encodes an autonomously folding unit' _Citation_status published _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 Guarnaccia Corrado . . 2 Pintar Alessandro . . 3 Pongor Sandor . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full . _Journal_volume 574 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 156 _Page_last 160 _Year 2004 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Exon 6 of human Jagged-1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label JAG1 $JAG1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_JAG1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Exon 6 of human Jagged-1' _Molecular_mass 5048.796 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; RCQYGWQGLYCDKCIPHPGC VHGICNEPWQCLCETNWGGQ LCDK ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 CYS 3 GLN 4 TYR 5 GLY 6 TRP 7 GLN 8 GLY 9 LEU 10 TYR 11 CYS 12 ASP 13 LYS 14 CYS 15 ILE 16 PRO 17 HIS 18 PRO 19 GLY 20 CYS 21 VAL 22 HIS 23 GLY 24 ILE 25 CYS 26 ASN 27 GLU 28 PRO 29 TRP 30 GLN 31 CYS 32 LEU 33 CYS 34 GLU 35 THR 36 ASN 37 TRP 38 GLY 39 GLY 40 GLN 41 LEU 42 CYS 43 ASP 44 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2KB9 "Human Jagged-1, Exon 6" 100.00 44 100.00 100.00 7.51e-23 PDB 2VJ2 "Human Jagged-1, Domains Dsl And Egfs1-3" 100.00 169 100.00 100.00 2.50e-22 PDB 4CBZ "Notch Ligand, Jagged-1, Contains An N-terminal C2 Domain" 100.00 312 100.00 100.00 1.84e-22 PDB 4CC0 "Notch Ligand, Jagged-1, Contains An N-terminal C2 Domain" 100.00 312 100.00 100.00 1.84e-22 PDB 4CC1 "Notch Ligand, Jagged-1, Contains An N-terminal C2 Domain" 100.00 312 100.00 100.00 1.84e-22 DBJ BAE23235 "unnamed protein product [Mus musculus]" 100.00 1218 97.73 97.73 4.19e-21 DBJ BAG35596 "unnamed protein product [Homo sapiens]" 100.00 1218 100.00 100.00 1.14e-21 DBJ BAG63823 "unnamed protein product [Homo sapiens]" 100.00 1059 100.00 100.00 1.74e-21 GB AAB06509 "jagged protein [Rattus norvegicus]" 100.00 1219 97.73 97.73 4.75e-21 GB AAB39007 "transmembrane protein Jagged 1 [Homo sapiens]" 100.00 1218 100.00 100.00 1.16e-21 GB AAB84053 "transmembrane protein Jagged 1 [Homo sapiens]" 100.00 1218 100.00 100.00 1.16e-21 GB AAC51323 "transmembrane protein Jagged [Homo sapiens]" 100.00 1214 100.00 100.00 1.45e-21 GB AAC51731 "Jagged1 [Homo sapiens]" 100.00 1218 100.00 100.00 1.13e-21 REF NP_000205 "protein jagged-1 precursor [Homo sapiens]" 100.00 1218 100.00 100.00 1.16e-21 REF NP_001178107 "protein jagged-1 precursor [Bos taurus]" 100.00 1218 97.73 97.73 3.96e-21 REF NP_038850 "protein jagged-1 precursor [Mus musculus]" 100.00 1218 97.73 97.73 4.19e-21 REF NP_062020 "protein jagged-1 precursor [Rattus norvegicus]" 100.00 1219 97.73 97.73 4.75e-21 REF XP_001116216 "PREDICTED: protein jagged-1 [Macaca mulatta]" 100.00 1181 100.00 100.00 1.21e-21 SP P78504 "RecName: Full=Protein jagged-1; Short=Jagged1; Short=hJ1; AltName: CD_antigen=CD339; Flags: Precursor" 100.00 1218 100.00 100.00 1.16e-21 SP Q63722 "RecName: Full=Protein jagged-1; Short=Jagged1; AltName: CD_antigen=CD339; Flags: Precursor" 100.00 1219 97.73 97.73 4.75e-21 SP Q9QXX0 "RecName: Full=Protein jagged-1; Short=Jagged1; AltName: CD_antigen=CD339; Flags: Precursor" 100.00 1218 97.73 97.73 4.19e-21 TPG DAA23668 "TPA: jagged 1 (Alagille syndrome) [Bos taurus]" 100.00 1218 97.73 97.73 3.96e-21 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_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide JAG1 2 CYS SG JAG1 11 CYS SG single disulfide JAG1 14 CYS SG JAG1 25 CYS SG single disulfide JAG1 20 CYS SG JAG1 31 CYS SG single disulfide JAG1 33 CYS SG JAG1 42 CYS 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 _Gene_mnemonic $JAG1 Human 9606 Eukaryota Metazoa Homo sapiens JAG1 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 $JAG1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $JAG1 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $JAG1 0.5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'G ntert P.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 4.5 . pH pressure 1 . atm stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 4.5 . pH pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CYANA stop_ loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name JAG1 _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 HA H 4.090 0.000 1 2 1 1 ARG HB2 H 1.920 0.000 2 3 1 1 ARG HB3 H 1.920 0.000 2 4 1 1 ARG HD2 H 3.240 0.000 2 5 1 1 ARG HD3 H 3.240 0.000 2 6 1 1 ARG HG2 H 1.670 0.000 2 7 1 1 ARG HG3 H 1.740 0.000 2 8 2 2 CYS H H 8.370 0.000 1 9 2 2 CYS HA H 4.650 0.000 1 10 2 2 CYS HB2 H 2.670 0.000 2 11 2 2 CYS HB3 H 2.720 0.000 2 12 3 3 GLN H H 7.820 0.000 1 13 3 3 GLN HA H 4.160 0.000 1 14 3 3 GLN HB2 H 1.350 0.000 2 15 3 3 GLN HB3 H 1.350 0.000 2 16 3 3 GLN HG2 H 1.680 0.000 2 17 3 3 GLN HG3 H 1.810 0.000 2 18 4 4 TYR H H 8.600 0.000 1 19 4 4 TYR HA H 4.630 0.000 1 20 4 4 TYR HB2 H 3.020 0.000 2 21 4 4 TYR HB3 H 3.320 0.000 2 22 4 4 TYR HD1 H 7.380 0.000 3 23 4 4 TYR HD2 H 7.380 0.000 3 24 4 4 TYR HE1 H 6.870 0.000 3 25 4 4 TYR HE2 H 6.870 0.000 3 26 5 5 GLY H H 8.600 0.000 1 27 5 5 GLY HA2 H 2.310 0.000 2 28 5 5 GLY HA3 H 3.620 0.000 2 29 6 6 TRP H H 7.880 0.000 1 30 6 6 TRP HA H 4.930 0.000 1 31 6 6 TRP HB2 H 2.980 0.000 2 32 6 6 TRP HB3 H 2.980 0.000 2 33 6 6 TRP HD1 H 6.740 0.000 1 34 6 6 TRP HE1 H 10.120 0.000 1 35 6 6 TRP HE3 H 7.090 0.000 1 36 6 6 TRP HH2 H 7.210 0.000 1 37 6 6 TRP HZ2 H 7.460 0.000 1 38 6 6 TRP HZ3 H 6.860 0.000 1 39 7 7 GLN H H 9.610 0.000 1 40 7 7 GLN HA H 5.000 0.000 1 41 7 7 GLN HB2 H 1.750 0.000 2 42 7 7 GLN HB3 H 1.750 0.000 2 43 7 7 GLN HE21 H 7.130 0.000 2 44 7 7 GLN HE22 H 6.780 0.000 2 45 7 7 GLN HG2 H 2.130 0.000 2 46 7 7 GLN HG3 H 2.220 0.000 2 47 8 8 GLY H H 8.150 0.000 1 48 8 8 GLY HA2 H 3.770 0.000 2 49 8 8 GLY HA3 H 4.850 0.000 2 50 9 9 LEU H H 8.460 0.000 1 51 9 9 LEU HA H 3.860 0.000 1 52 9 9 LEU HB2 H 1.090 0.000 2 53 9 9 LEU HB3 H 1.330 0.000 2 54 9 9 LEU HD1 H 0.700 0.000 . 55 9 9 LEU HD2 H 0.770 0.000 . 56 9 9 LEU HG H 0.980 0.000 1 57 10 10 TYR H H 8.720 0.000 1 58 10 10 TYR HA H 4.770 0.000 1 59 10 10 TYR HB2 H 2.560 0.000 2 60 10 10 TYR HB3 H 3.340 0.000 2 61 10 10 TYR HD1 H 7.130 0.000 3 62 10 10 TYR HD2 H 7.130 0.000 3 63 10 10 TYR HE1 H 6.780 0.000 3 64 10 10 TYR HE2 H 6.780 0.000 3 65 11 11 CYS H H 7.970 0.000 1 66 11 11 CYS HA H 4.140 0.000 1 67 11 11 CYS HB2 H 2.870 0.000 2 68 11 11 CYS HB3 H 3.280 0.000 2 69 12 12 ASP H H 8.460 0.000 1 70 12 12 ASP HA H 4.530 0.000 1 71 12 12 ASP HB2 H 2.300 0.000 2 72 12 12 ASP HB3 H 2.940 0.000 2 73 13 13 LYS H H 8.620 0.000 1 74 13 13 LYS HA H 5.080 0.000 1 75 13 13 LYS HB2 H 1.750 0.000 2 76 13 13 LYS HB3 H 1.750 0.000 2 77 13 13 LYS HD2 H 1.710 0.000 2 78 13 13 LYS HD3 H 1.710 0.000 2 79 13 13 LYS HE2 H 3.100 0.000 2 80 13 13 LYS HE3 H 3.100 0.000 2 81 13 13 LYS HG2 H 1.580 0.000 2 82 13 13 LYS HG3 H 1.580 0.000 2 83 14 14 CYS H H 8.440 0.000 1 84 14 14 CYS HA H 3.510 0.000 1 85 14 14 CYS HB2 H 1.940 0.000 2 86 14 14 CYS HB3 H 1.780 0.000 2 87 15 15 ILE H H 7.210 0.000 1 88 15 15 ILE HA H 4.040 0.000 1 89 15 15 ILE HB H 0.430 0.000 1 90 15 15 ILE HD1 H 0.480 0.000 . 91 15 15 ILE HG12 H 0.860 0.000 . 92 15 15 ILE HG13 H 0.860 0.000 . 93 15 15 ILE HG2 H 1.350 0.000 . 94 16 16 PRO HA H 4.390 0.000 1 95 16 16 PRO HB2 H 1.980 0.000 2 96 16 16 PRO HB3 H 1.980 0.000 2 97 16 16 PRO HD2 H 3.550 0.000 2 98 16 16 PRO HD3 H 3.700 0.000 2 99 16 16 PRO HG2 H 1.760 0.000 2 100 16 16 PRO HG3 H 1.890 0.000 2 101 17 17 HIS H H 8.990 0.000 1 102 17 17 HIS HA H 4.990 0.000 1 103 17 17 HIS HB2 H 2.720 0.000 2 104 17 17 HIS HB3 H 3.240 0.000 2 105 17 17 HIS HD2 H 7.470 0.000 1 106 17 17 HIS HE1 H 8.440 0.000 1 107 18 18 PRO HA H 4.410 0.000 1 108 18 18 PRO HB2 H 2.250 0.000 2 109 18 18 PRO HB3 H 2.250 0.000 2 110 18 18 PRO HD2 H 3.600 0.000 2 111 18 18 PRO HD3 H 3.600 0.000 2 112 18 18 PRO HG2 H 1.810 0.000 2 113 18 18 PRO HG3 H 1.890 0.000 2 114 19 19 GLY H H 9.170 0.000 1 115 19 19 GLY HA2 H 3.610 0.000 2 116 19 19 GLY HA3 H 4.180 0.000 2 117 20 20 CYS H H 8.010 0.000 1 118 20 20 CYS HA H 4.120 0.000 1 119 20 20 CYS HB2 H 2.780 0.000 2 120 20 20 CYS HB3 H 3.260 0.000 2 121 21 21 VAL H H 8.770 0.000 1 122 21 21 VAL HA H 3.960 0.000 1 123 21 21 VAL HB H 1.550 0.000 1 124 21 21 VAL HG1 H 0.100 0.000 . 125 21 21 VAL HG2 H 0.930 0.000 . 126 22 22 HIS H H 7.670 0.000 1 127 22 22 HIS HA H 4.580 0.000 1 128 22 22 HIS HB2 H 2.680 0.000 2 129 22 22 HIS HB3 H 2.440 0.000 2 130 22 22 HIS HD2 H 5.390 0.000 1 131 22 22 HIS HE1 H 8.250 0.000 1 132 23 23 GLY H H 7.210 0.000 1 133 23 23 GLY HA2 H 3.460 0.000 2 134 23 23 GLY HA3 H 4.960 0.000 2 135 24 24 ILE H H 8.270 0.000 1 136 24 24 ILE HA H 4.750 0.000 1 137 24 24 ILE HB H 2.100 0.000 1 138 24 24 ILE HD1 H 0.790 0.000 . 139 24 24 ILE HG12 H 1.120 0.000 . 140 24 24 ILE HG13 H 1.120 0.000 . 141 24 24 ILE HG2 H 0.880 0.000 . 142 25 25 CYS H H 8.530 0.000 1 143 25 25 CYS HA H 4.930 0.000 1 144 25 25 CYS HB2 H 4.130 0.000 2 145 25 25 CYS HB3 H 2.570 0.000 2 146 26 26 ASN H H 8.590 0.000 1 147 26 26 ASN HA H 4.860 0.000 1 148 26 26 ASN HB2 H 2.910 0.000 2 149 26 26 ASN HB3 H 2.910 0.000 2 150 26 26 ASN HD21 H 7.740 0.000 2 151 26 26 ASN HD22 H 6.940 0.000 2 152 27 27 GLU H H 7.980 0.000 1 153 27 27 GLU HA H 4.460 0.000 1 154 27 27 GLU HB2 H 2.180 0.000 2 155 27 27 GLU HB3 H 2.180 0.000 2 156 27 27 GLU HG2 H 1.490 0.000 2 157 27 27 GLU HG3 H 2.320 0.000 2 158 28 28 PRO HA H 3.170 0.000 1 159 28 28 PRO HB2 H 1.080 0.000 2 160 28 28 PRO HB3 H 0.790 0.000 2 161 28 28 PRO HD2 H 3.380 0.000 2 162 28 28 PRO HD3 H 2.940 0.000 2 163 28 28 PRO HG2 H 1.350 0.000 2 164 28 28 PRO HG3 H 1.350 0.000 2 165 29 29 TRP H H 9.040 0.000 1 166 29 29 TRP HA H 4.220 0.000 1 167 29 29 TRP HB2 H 3.400 0.000 2 168 29 29 TRP HB3 H 3.520 0.000 2 169 29 29 TRP HD1 H 6.940 0.000 1 170 29 29 TRP HE1 H 9.360 0.000 1 171 29 29 TRP HE3 H 7.120 0.000 1 172 29 29 TRP HH2 H 6.790 0.000 1 173 29 29 TRP HZ2 H 5.870 0.000 1 174 29 29 TRP HZ3 H 6.840 0.000 1 175 30 30 GLN H H 7.160 0.000 1 176 30 30 GLN HA H 4.470 0.000 1 177 30 30 GLN HB2 H 2.090 0.000 2 178 30 30 GLN HB3 H 2.210 0.000 2 179 30 30 GLN HE21 H 7.420 0.000 . 180 30 30 GLN HE22 H 7.420 0.000 . 181 30 30 GLN HG2 H 2.420 0.000 2 182 30 30 GLN HG3 H 2.480 0.000 2 183 31 31 CYS H H 9.100 0.000 1 184 31 31 CYS HA H 4.530 0.000 1 185 31 31 CYS HB2 H 2.530 0.000 2 186 31 31 CYS HB3 H 3.230 0.000 2 187 32 32 LEU H H 9.660 0.000 1 188 32 32 LEU HA H 4.680 0.000 1 189 32 32 LEU HB2 H 1.750 0.000 2 190 32 32 LEU HB3 H 1.400 0.000 2 191 32 32 LEU HD1 H 0.820 0.000 . 192 32 32 LEU HD2 H 0.850 0.000 . 193 32 32 LEU HG H 1.630 0.000 1 194 33 33 CYS H H 8.640 0.000 1 195 33 33 CYS HA H 4.970 0.000 1 196 33 33 CYS HB2 H 2.740 0.000 2 197 33 33 CYS HB3 H 3.450 0.000 2 198 34 34 GLU H H 8.610 0.000 1 199 34 34 GLU HA H 4.430 0.000 1 200 34 34 GLU HB2 H 2.030 0.000 2 201 34 34 GLU HB3 H 2.280 0.000 2 202 34 34 GLU HG2 H 2.370 0.000 2 203 34 34 GLU HG3 H 2.460 0.000 2 204 35 35 THR H H 8.340 0.000 1 205 35 35 THR HA H 3.850 0.000 1 206 35 35 THR HB H 3.990 0.000 1 207 35 35 THR HG2 H 1.260 0.000 . 208 36 36 ASN H H 8.690 0.000 1 209 36 36 ASN HA H 4.260 0.000 1 210 36 36 ASN HB2 H 2.600 0.000 2 211 36 36 ASN HB3 H 2.830 0.000 2 212 36 36 ASN HD21 H 7.340 0.000 2 213 36 36 ASN HD22 H 6.740 0.000 2 214 37 37 TRP H H 8.060 0.000 1 215 37 37 TRP HA H 4.840 0.000 1 216 37 37 TRP HB2 H 3.180 0.000 2 217 37 37 TRP HB3 H 3.080 0.000 2 218 37 37 TRP HD1 H 6.920 0.000 1 219 37 37 TRP HE1 H 9.640 0.000 1 220 37 37 TRP HE3 H 7.630 0.000 1 221 37 37 TRP HH2 H 7.090 0.000 1 222 37 37 TRP HZ2 H 7.000 0.000 1 223 37 37 TRP HZ3 H 6.920 0.000 1 224 38 38 GLY H H 9.270 0.000 1 225 38 38 GLY HA2 H 3.890 0.000 2 226 38 38 GLY HA3 H 4.890 0.000 2 227 39 39 GLY H H 8.060 0.000 1 228 39 39 GLY HA2 H 3.840 0.000 2 229 39 39 GLY HA3 H 4.770 0.000 2 230 40 40 GLN H H 8.670 0.000 1 231 40 40 GLN HA H 3.990 0.000 1 232 40 40 GLN HB2 H 1.940 0.000 2 233 40 40 GLN HB3 H 2.010 0.000 2 234 40 40 GLN HE21 H 7.550 0.000 2 235 40 40 GLN HE22 H 6.870 0.000 2 236 40 40 GLN HG2 H 2.230 0.000 2 237 40 40 GLN HG3 H 2.380 0.000 2 238 41 41 LEU H H 8.770 0.000 1 239 41 41 LEU HA H 4.690 0.000 1 240 41 41 LEU HB2 H 1.430 0.000 2 241 41 41 LEU HB3 H 1.890 0.000 2 242 41 41 LEU HD1 H 0.820 0.000 . 243 41 41 LEU HD2 H 0.450 0.000 . 244 41 41 LEU HG H 1.350 0.000 1 245 42 42 CYS H H 7.870 0.000 1 246 42 42 CYS HA H 4.400 0.000 1 247 42 42 CYS HB2 H 2.450 0.000 2 248 42 42 CYS HB3 H 2.790 0.000 2 249 43 43 ASP H H 8.740 0.000 1 250 43 43 ASP HA H 4.700 0.000 1 251 43 43 ASP HB2 H 2.220 0.000 2 252 43 43 ASP HB3 H 2.980 0.000 2 253 44 44 LYS H H 8.730 0.000 1 254 44 44 LYS HA H 4.700 0.000 1 255 44 44 LYS HB2 H 1.840 0.000 2 256 44 44 LYS HB3 H 1.840 0.000 2 257 44 44 LYS HD2 H 1.450 0.000 2 258 44 44 LYS HD3 H 1.580 0.000 2 259 44 44 LYS HE2 H 3.070 0.000 2 260 44 44 LYS HE3 H 3.070 0.000 2 261 44 44 LYS HG2 H 1.690 0.000 2 262 44 44 LYS HG3 H 1.690 0.000 2 stop_ save_