data_5817 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of a Prototype LNR Module from Human Notch1 ; _BMRB_accession_number 5817 _BMRB_flat_file_name bmr5817.str _Entry_type original _Submission_date 2003-06-04 _Accession_date 2003-06-04 _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 Vardar D. . . 2 North C. L. . 3 Sanchez-Irizarry C. . . 4 Aster J. C. . 5 Blacklow S. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 165 "13C chemical shifts" 82 "15N chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-09-08 original BMRB . stop_ _Original_release_date 2003-06-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Nuclear Magnetic Resonance Structure of a Prototype Lin12-Notch Repeat Module from Human Notch1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22680620 _PubMed_ID 12795601 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vardar D. . . 2 North C. L. . 3 Sanchez-Irizarry C. . . 4 Aster J. C. . 5 Blacklow S. C. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 23 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7061 _Page_last 7067 _Year 2003 _Details . loop_ _Keyword 'LIN12/Notch repeat' 'Notch signaling' 'calcium-binding domain' 'disulfide bond' 'protein module' stop_ save_ ################################## # Molecular system description # ################################## save_system_Intersectin_2 _Saveframe_category molecular_system _Mol_system_name 'Neurogenic locus notch homolog protein 1' _Abbreviation_common 'Intersectin 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Intersectin 2' $Intersectin_2 'CALCIUM ION' $CA stop_ _System_molecular_weight . _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Intersectin_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Neurogenic locus notch homolog protein 1' _Name_variant 'Intersectin 2' _Abbreviation_common 'Intersectin 2' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; EEACELPECQEDAGNKVCSL QCNNHACGWDGGDCS ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 GLU 3 ALA 4 CYS 5 GLU 6 LEU 7 PRO 8 GLU 9 CYS 10 GLN 11 GLU 12 ASP 13 ALA 14 GLY 15 ASN 16 LYS 17 VAL 18 CYS 19 SER 20 LEU 21 GLN 22 CYS 23 ASN 24 ASN 25 HIS 26 ALA 27 CYS 28 GLY 29 TRP 30 ASP 31 GLY 32 GLY 33 ASP 34 CYS 35 SER stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1PB5 'Nmr Structure Of A Prototype Lnr Module From Human Notch1' 100.00 35 100.00 100.00 2.55e-11 DBJ BAD93110 'notch1 preproprotein variant [Homo sapiens]' 100.00 2067 100.00 100.00 2.94e-12 EMBL CAI13934 'Notch homolog 1, translocation-associated (Drosophila) [Homo sapiens]' 100.00 2555 100.00 100.00 4.42e-12 EMBL CAI16149 'Notch homolog 1, translocation-associated (Drosophila) [Homo sapiens]' 100.00 2555 100.00 100.00 4.42e-12 GenBank AAA60614 TAN1 100.00 2444 100.00 100.00 5.05e-12 GenBank AAG33848 'NOTCH 1 [Homo sapiens]' 100.00 2556 100.00 100.00 4.24e-12 GenBank EAW88241 'Notch homolog 1, translocation-associated (Drosophila) [Homo sapiens]' 100.00 2514 100.00 100.00 4.17e-12 REF NP_060087 'notch1 preproprotein [Homo sapiens]' 100.00 2555 100.00 100.00 4.42e-12 REF XP_001116824 'PREDICTED: notch1, partial [Macaca mulatta]' 100.00 332 100.00 100.00 6.49e-12 REF XP_001171581 'PREDICTED: notch1 isoform 1 [Pan troglodytes]' 100.00 2556 100.00 100.00 4.46e-12 REF XP_520371 'PREDICTED: notch1 isoform 2 [Pan troglodytes]' 100.00 2555 100.00 100.00 4.46e-12 SWISS-PROT P46531 ; Neurogenic locus notch homolog protein 1 precursor (Notch 1) (hN1) (Translocation-associated notch protein TAN-1) [Contains: Notch 1 extracellular truncation; Notch 1 intracellular domain] ; 100.00 2556 100.00 100.00 4.24e-12 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 15:27:54 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Intersectin_2 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 _Vector_name $Intersectin_2 'recombinant technology' . . . . . 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 $Intersectin_2 1 mM [U-15N] 'calcium salt' 10 mM . DSS 0.5 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 $Intersectin_2 1 mM '[U-13C; U-15N]' 'calcium salt' 10 mM . DSS 0.5 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Intersectin_2 1.5 mM [U-15N] 'calcium salt' 10 mM . DSS 0.5 mM . PIPES 50 mM [U-2H] H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version . loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details 'Delaglio, F.' save_ save_NmrView _Saveframe_category software _Name NmrView _Version 5.0.4 loop_ _Task 'data analysis' stop_ _Details 'Johnson, B.' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure refinement' 'structure solution' stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCOCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label . save_ save_13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label . save_ save_3D_15N-separated_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated TOCSY' _Sample_label . save_ save_2D_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_15N-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_15N-HMQC-J_7 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HMQC-J _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6.5 . n/a pressure 1 . atm temperature 298 . K stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 60 . mM pH 7.0 . n/a pressure 1 . atm temperature 283 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HNCA HNCOCA '13C HSQC' '3D 15N-separated TOCSY' '2D TOCSY' 15N-HSQC 15N-HMQC-J stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Intersectin 2' _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 GLU N N 123.670 0.015 1 2 . 1 GLU H H 8.950 0.015 1 3 . 1 GLU HA H 4.048 0.015 1 4 . 1 GLU CB C 28.680 1.5 1 5 . 1 GLU HB2 H 2.083 0.015 2 6 . 1 GLU CG C 35.000 1.5 1 7 . 1 GLU HG2 H 2.360 0.015 2 8 . 2 GLU N N 123.835 0.015 1 9 . 2 GLU H H 8.933 0.015 1 10 . 2 GLU CA C 56.728 1.5 1 11 . 2 GLU HA H 4.354 0.015 1 12 . 2 GLU CB C 31.147 1.5 1 13 . 2 GLU HB3 H 2.083 0.015 2 14 . 2 GLU HB2 H 1.921 0.015 2 15 . 2 GLU HG2 H 2.297 0.015 2 16 . 3 ALA N N 125.267 0.015 1 17 . 3 ALA H H 8.552 0.015 1 18 . 3 ALA CA C 51.500 1.5 1 19 . 3 ALA HA H 4.383 0.015 1 20 . 3 ALA CB C 20.400 1.5 1 21 . 3 ALA HB H 1.330 0.015 1 22 . 4 CYS N N 120.312 0.015 1 23 . 4 CYS H H 8.638 0.015 1 24 . 4 CYS CA C 56.000 1.5 1 25 . 4 CYS HA H 4.290 0.015 1 26 . 4 CYS CB C 42.000 1.5 1 27 . 4 CYS HB3 H 3.045 0.015 2 28 . 4 CYS HB2 H 3.125 0.015 2 29 . 5 GLU N N 129.841 0.015 1 30 . 5 GLU H H 9.407 0.015 1 31 . 5 GLU CA C 57.500 1.5 1 32 . 5 GLU HA H 4.274 0.015 1 33 . 5 GLU CB C 29.850 1.5 1 34 . 5 GLU HB3 H 2.230 0.015 2 35 . 5 GLU HB2 H 1.905 0.015 2 36 . 5 GLU CG C 36.200 1.5 1 37 . 5 GLU HG3 H 2.230 0.015 2 38 . 5 GLU HG2 H 2.328 0.015 2 39 . 6 LEU N N 121.456 0.015 1 40 . 6 LEU H H 7.139 0.015 1 41 . 6 LEU CA C 51.800 1.5 1 42 . 6 LEU HA H 4.971 0.015 1 43 . 6 LEU CB C 42.700 1.5 1 44 . 6 LEU HB3 H 1.953 0.015 2 45 . 6 LEU HB2 H 1.533 0.015 2 46 . 6 LEU CG C 25.700 1.5 1 47 . 6 LEU HG H 1.532 0.015 1 48 . 6 LEU CD1 C 24.000 1.5 1 49 . 6 LEU HD1 H 0.863 0.015 2 50 . 6 LEU CD2 C 26.000 1.5 1 51 . 7 PRO CA C 64.700 1.5 1 52 . 7 PRO HA H 4.325 0.015 1 53 . 7 PRO CB C 32.000 1.5 1 54 . 7 PRO HB3 H 2.087 0.015 2 55 . 7 PRO HB2 H 2.377 0.015 2 56 . 7 PRO CG C 27.000 1.5 1 57 . 7 PRO HG3 H 2.110 0.015 2 58 . 7 PRO HG2 H 2.020 0.015 2 59 . 7 PRO CD C 55.860 1.5 1 60 . 7 PRO HD2 H 4.023 0.015 2 61 . 8 GLU N N 118.025 0.015 1 62 . 8 GLU H H 10.090 0.015 1 63 . 8 GLU CA C 58.100 1.5 1 64 . 8 GLU HA H 4.313 0.015 1 65 . 8 GLU CB C 28.700 1.5 1 66 . 8 GLU HB2 H 2.082 0.015 2 67 . 8 GLU HG2 H 2.140 0.015 2 68 . 9 CYS N N 118.025 0.015 1 69 . 9 CYS H H 7.821 0.015 1 70 . 9 CYS CA C 56.600 1.5 1 71 . 9 CYS HA H 4.512 0.015 1 72 . 9 CYS CB C 36.700 1.5 1 73 . 9 CYS HB3 H 3.410 0.015 2 74 . 9 CYS HB2 H 3.085 0.015 2 75 . 10 GLN N N 123.362 0.015 1 76 . 10 GLN H H 8.108 0.015 1 77 . 10 GLN CA C 59.800 1.5 1 78 . 10 GLN HA H 4.138 0.015 1 79 . 10 GLN CB C 28.100 1.5 1 80 . 10 GLN HB2 H 2.189 0.015 2 81 . 10 GLN CG C 33.400 1.5 1 82 . 10 GLN HG3 H 2.455 0.015 2 83 . 10 GLN HG2 H 2.464 0.015 2 84 . 10 GLN NE2 N 113.070 0.015 1 85 . 10 GLN HE21 H 7.701 0.015 2 86 . 10 GLN HE22 H 7.000 0.015 2 87 . 11 GLU N N 117.263 0.015 1 88 . 11 GLU H H 8.285 0.015 1 89 . 11 GLU CA C 57.500 1.5 1 90 . 11 GLU HA H 4.269 0.015 1 91 . 11 GLU CB C 30.000 1.5 1 92 . 11 GLU HB2 H 2.084 0.015 2 93 . 11 GLU CG C 36.100 1.5 1 94 . 11 GLU HG3 H 2.084 0.015 2 95 . 11 GLU HG2 H 2.350 0.015 2 96 . 12 ASP N N 118.025 0.015 1 97 . 12 ASP H H 7.517 0.015 1 98 . 12 ASP CA C 53.600 1.5 1 99 . 12 ASP HA H 4.452 0.015 1 100 . 12 ASP CB C 43.400 1.5 1 101 . 12 ASP HB3 H 2.672 0.015 2 102 . 12 ASP HB2 H 2.743 0.015 2 103 . 13 ALA N N 125.649 0.015 1 104 . 13 ALA H H 7.332 0.015 1 105 . 13 ALA CA C 53.600 1.5 1 106 . 13 ALA HA H 4.135 0.015 1 107 . 13 ALA CB C 18.500 1.5 1 108 . 13 ALA HB H 1.456 0.015 1 109 . 14 GLY N N 114.595 0.015 1 110 . 14 GLY H H 7.651 0.015 1 111 . 14 GLY CA C 47.500 1.5 1 112 . 14 GLY HA3 H 4.065 0.015 2 113 . 14 GLY HA2 H 4.151 0.015 2 114 . 15 ASN N N 121.456 0.015 1 115 . 15 ASN H H 9.038 0.015 1 116 . 15 ASN CA C 51.400 1.5 1 117 . 15 ASN HA H 4.752 0.015 1 118 . 15 ASN CB C 38.000 1.5 1 119 . 15 ASN HB3 H 2.682 0.015 2 120 . 15 ASN HB2 H 3.337 0.015 2 121 . 15 ASN ND2 N 113.833 0.015 1 122 . 15 ASN HD21 H 8.230 0.015 2 123 . 15 ASN HD22 H 6.673 0.015 2 124 . 16 LYS N N 112.308 0.015 1 125 . 16 LYS H H 8.746 0.015 1 126 . 16 LYS CA C 57.700 1.5 1 127 . 16 LYS HA H 3.743 0.015 1 128 . 16 LYS CB C 28.800 1.5 1 129 . 16 LYS HB3 H 2.210 0.015 2 130 . 16 LYS HB2 H 2.010 0.015 2 131 . 16 LYS CG C 24.500 1.5 1 132 . 16 LYS HG3 H 1.303 0.015 2 133 . 16 LYS HG2 H 1.422 0.015 2 134 . 16 LYS HD2 H 1.630 0.015 2 135 . 16 LYS CE C 41.740 1.5 1 136 . 16 LYS HE2 H 2.989 0.015 2 137 . 17 VAL N N 119.169 0.015 1 138 . 17 VAL H H 7.585 0.015 1 139 . 17 VAL CA C 61.500 1.5 1 140 . 17 VAL HA H 4.154 0.015 1 141 . 17 VAL CB C 33.700 1.5 1 142 . 17 VAL HB H 1.970 0.015 1 143 . 17 VAL CG2 C 20.400 1.5 1 144 . 17 VAL CG1 C 21.000 1.5 1 145 . 17 VAL HG1 H 0.824 0.015 2 146 . 18 CYS N N 130.604 0.015 1 147 . 18 CYS H H 9.615 0.015 1 148 . 18 CYS CA C 56.500 1.5 1 149 . 18 CYS HA H 4.654 0.015 1 150 . 18 CYS CB C 39.500 1.5 1 151 . 18 CYS HB3 H 3.200 0.015 2 152 . 18 CYS HB2 H 2.832 0.015 2 153 . 19 SER N N 132.128 0.015 1 154 . 19 SER H H 9.259 0.015 1 155 . 19 SER CA C 56.300 1.5 1 156 . 19 SER HA H 4.668 0.015 1 157 . 19 SER CB C 62.430 1.5 1 158 . 19 SER HB2 H 3.517 0.015 2 159 . 20 LEU N N 127.935 0.015 1 160 . 20 LEU H H 8.973 0.015 1 161 . 20 LEU CA C 58.400 1.5 1 162 . 20 LEU HA H 3.966 0.015 1 163 . 20 LEU CB C 41.800 1.5 1 164 . 20 LEU HB3 H 1.800 0.015 2 165 . 20 LEU HB2 H 1.834 0.015 2 166 . 20 LEU CG C 27.000 1.5 1 167 . 20 LEU HG H 1.614 0.015 1 168 . 20 LEU CD1 C 25.050 1.5 1 169 . 20 LEU HD1 H 1.029 0.015 2 170 . 20 LEU CD2 C 23.500 1.5 1 171 . 21 GLN N N 120.693 0.015 1 172 . 21 GLN H H 9.912 0.015 1 173 . 21 GLN CA C 58.000 1.5 1 174 . 21 GLN HA H 4.209 0.015 1 175 . 21 GLN CB C 26.500 1.5 1 176 . 21 GLN HB2 H 2.000 0.015 2 177 . 21 GLN CG C 33.200 1.5 1 178 . 21 GLN HG3 H 2.382 0.015 2 179 . 21 GLN HG2 H 2.526 0.015 2 180 . 21 GLN NE2 N 112.308 0.015 1 181 . 21 GLN HE21 H 8.069 0.015 2 182 . 21 GLN HE22 H 7.064 0.015 2 183 . 22 CYS N N 115.738 0.015 1 184 . 22 CYS H H 7.614 0.015 1 185 . 22 CYS CA C 53.800 1.5 1 186 . 22 CYS HA H 4.752 0.015 1 187 . 22 CYS CB C 40.400 1.5 1 188 . 22 CYS HB3 H 3.717 0.015 2 189 . 22 CYS HB2 H 2.490 0.015 2 190 . 23 ASN N N 122.599 0.015 1 191 . 23 ASN H H 7.793 0.015 1 192 . 23 ASN CA C 52.000 1.5 1 193 . 23 ASN HA H 4.729 0.015 1 194 . 23 ASN CB C 40.500 1.5 1 195 . 23 ASN HB3 H 2.667 0.015 2 196 . 23 ASN HB2 H 3.303 0.015 2 197 . 23 ASN ND2 N 109.259 0.015 1 198 . 23 ASN HD21 H 7.212 0.015 2 199 . 23 ASN HD22 H 6.877 0.015 2 200 . 24 ASN N N 114.595 0.015 1 201 . 24 ASN H H 7.551 0.015 1 202 . 24 ASN CA C 51.300 1.5 1 203 . 24 ASN HA H 4.001 0.015 1 204 . 24 ASN CB C 40.300 1.5 1 205 . 24 ASN HB3 H 2.741 0.015 2 206 . 24 ASN HB2 H 2.482 0.015 2 207 . 24 ASN ND2 N 115.357 0.015 1 208 . 24 ASN HD21 H 7.691 0.015 2 209 . 24 ASN HD22 H 5.696 0.015 2 210 . 25 HIS N N 121.456 0.015 1 211 . 25 HIS H H 8.370 0.015 1 212 . 25 HIS CA C 59.850 1.5 1 213 . 25 HIS HA H 2.840 0.015 1 214 . 25 HIS CB C 30.100 1.5 1 215 . 25 HIS HB3 H 3.181 0.015 2 216 . 25 HIS HB2 H 2.908 0.015 2 217 . 25 HIS HD2 H 7.258 0.015 3 218 . 25 HIS HE2 H 8.440 0.015 3 219 . 25 HIS HE1 H 8.030 0.015 3 220 . 26 ALA N N 122.599 0.015 1 221 . 26 ALA H H 8.656 0.015 1 222 . 26 ALA CA C 55.000 1.5 1 223 . 26 ALA HA H 3.849 0.015 1 224 . 26 ALA CB C 18.000 1.5 1 225 . 26 ALA HB H 1.293 0.015 1 226 . 27 CYS N N 110.783 0.015 1 227 . 27 CYS H H 7.549 0.015 1 228 . 27 CYS CA C 54.100 1.5 1 229 . 27 CYS HA H 4.723 0.015 1 230 . 27 CYS CB C 45.000 1.5 1 231 . 27 CYS HB3 H 3.484 0.015 2 232 . 27 CYS HB2 H 3.079 0.015 2 233 . 28 GLY N N 109.259 0.015 1 234 . 28 GLY H H 7.710 0.015 1 235 . 28 GLY CA C 47.200 1.5 1 236 . 28 GLY HA3 H 3.908 0.015 2 237 . 28 GLY HA2 H 3.850 0.015 2 238 . 29 TRP N N 116.882 0.015 1 239 . 29 TRP H H 8.681 0.015 1 240 . 29 TRP CA C 57.300 1.5 1 241 . 29 TRP HA H 4.374 0.015 1 242 . 29 TRP CB C 26.400 1.5 1 243 . 29 TRP HB2 H 3.382 0.015 2 244 . 29 TRP HD1 H 7.078 0.015 1 245 . 29 TRP NE1 N 129.079 0.015 1 246 . 29 TRP HE1 H 10.409 0.015 3 247 . 29 TRP HZ2 H 7.562 0.015 3 248 . 29 TRP HH2 H 7.282 0.015 1 249 . 29 TRP HZ3 H 7.027 0.015 3 250 . 29 TRP HE3 H 7.343 0.015 3 251 . 30 ASP N N 118.025 0.015 1 252 . 30 ASP H H 7.700 0.015 1 253 . 30 ASP CA C 54.200 1.5 1 254 . 30 ASP HA H 4.789 0.015 1 255 . 30 ASP CB C 40.400 1.5 1 256 . 30 ASP HB3 H 1.917 0.015 2 257 . 30 ASP HB2 H 3.198 0.015 2 258 . 31 GLY N N 105.447 0.015 1 259 . 31 GLY H H 8.164 0.015 1 260 . 31 GLY CA C 47.300 1.5 1 261 . 31 GLY HA3 H 4.141 0.015 2 262 . 31 GLY HA2 H 3.836 0.015 2 263 . 32 GLY N N 105.828 0.015 1 264 . 32 GLY H H 7.981 0.015 1 265 . 32 GLY CA C 45.500 1.5 1 266 . 32 GLY HA3 H 4.010 0.015 2 267 . 32 GLY HA2 H 4.418 0.015 2 268 . 33 ASP N N 118.788 0.015 1 269 . 33 ASP H H 7.697 0.015 1 270 . 33 ASP CA C 56.800 1.5 1 271 . 33 ASP HA H 4.391 0.015 1 272 . 33 ASP CB C 41.700 1.5 1 273 . 33 ASP HB3 H 3.401 0.015 2 274 . 33 ASP HB2 H 2.231 0.015 2 275 . 34 CYS N N 116.882 0.015 1 276 . 34 CYS H H 8.942 0.015 1 277 . 34 CYS CA C 54.600 1.5 1 278 . 34 CYS HA H 4.825 0.015 1 279 . 34 CYS CB C 44.200 1.5 1 280 . 34 CYS HB3 H 3.396 0.015 2 281 . 34 CYS HB2 H 2.964 0.015 2 282 . 35 SER N N 122.980 0.015 1 283 . 35 SER H H 7.523 0.015 1 284 . 35 SER CA C 60.200 1.5 1 285 . 35 SER HA H 4.203 0.015 1 286 . 35 SER CB C 64.300 1.5 1 287 . 35 SER HB2 H 3.837 0.015 2 stop_ save_