data_17285 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the first PHD finger (PHD1) from CHD4 (Mi2b). ; _BMRB_accession_number 17285 _BMRB_flat_file_name bmr17285.str _Entry_type original _Submission_date 2010-11-08 _Accession_date 2010-11-08 _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 Mansfield Robyn E. . 2 Kwan Ann H. . 3 Mackay Joel P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 332 "13C chemical shifts" 215 "15N chemical shifts" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-04-08 update BMRB 'update entry citation' 2011-02-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Plant Homeodomain (PHD) Fingers of CHD4 Are Histone H3-binding Modules with Preference for Unmodified H3K4 and Methylated H3K9.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21278251 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mansfield Robyn E. . 2 Musselman Catherine A. . 3 Kwan Ann H. . 4 Oliver Samuel S. . 5 Garske Adam L. . 6 Davrazou Foteini . . 7 Denu John M. . 8 Kutateladze Tatiana G. . 9 Mackay Joel P. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11779 _Page_last 11791 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PHD finger (PHD1) from CHD4 (Mi2b)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CHD4_PHD1 $CHD4_PHD1 'ZINC ION_1' $ZN 'ZINC ION_2' $ZN 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_CHD4_PHD1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CHD4_PHD1 _Molecular_mass 6852.700 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; GPLGSYETDHQDYCEVCQQG GEIILCDTCPRAYHMVCLDP DMEKAPEGKWSCPHCEKEGI Q ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 TYR 7 GLU 8 THR 9 ASP 10 HIS 11 GLN 12 ASP 13 TYR 14 CYS 15 GLU 16 VAL 17 CYS 18 GLN 19 GLN 20 GLY 21 GLY 22 GLU 23 ILE 24 ILE 25 LEU 26 CYS 27 ASP 28 THR 29 CYS 30 PRO 31 ARG 32 ALA 33 TYR 34 HIS 35 MET 36 VAL 37 CYS 38 LEU 39 ASP 40 PRO 41 ASP 42 MET 43 GLU 44 LYS 45 ALA 46 PRO 47 GLU 48 GLY 49 LYS 50 TRP 51 SER 52 CYS 53 PRO 54 HIS 55 CYS 56 GLU 57 LYS 58 GLU 59 GLY 60 ILE 61 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2L5U "Structure Of The First Phd Finger (Phd1) From Chd4 (Mi2b)" 100.00 61 100.00 100.00 4.51e-36 GB ELK10391 "Chromodomain-helicase-DNA-binding protein 4 [Pteropus alecto]" 91.80 1854 100.00 100.00 7.45e-34 GB KKF19752 "Chromodomain-helicase-DNA-binding protein 4, partial [Larimichthys crocea]" 81.97 307 100.00 100.00 3.95e-29 REF XP_010589128 "PREDICTED: LOW QUALITY PROTEIN: chromodomain-helicase-DNA-binding protein 4 [Loxodonta africana]" 81.97 1890 100.00 100.00 7.15e-30 REF XP_011483884 "PREDICTED: chromodomain-helicase-DNA-binding protein 4 [Oryzias latipes]" 81.97 1910 100.00 100.00 2.82e-30 REF XP_014057096 "PREDICTED: chromodomain-helicase-DNA-binding protein 4-like, partial [Salmo salar]" 91.80 485 100.00 100.00 4.93e-33 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state 'not present' _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 _Gene_mnemonic $CHD4_PHD1 Human 9606 Eukaryota Metazoa Homo sapiens chd4 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 _Details $CHD4_PHD1 'recombinant technology' . Escherichia coli . pGEX-6PE 'pGEX-6PE is an edited version of pGEX-2T which contains an HRV3C protease cleavage site.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_double_labelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CHD4_PHD1 0.7 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' DSS 20 uM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ save_unlabelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CHD4_PHD1 1 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' DSS 20 uM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angles from chemical shifts' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $unlabelled save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $double_labelled save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $double_labelled save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $double_labelled save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $double_labelled save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $double_labelled save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $double_labelled save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $double_labelled save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $double_labelled save_ save_3D_HN(CA)CO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $double_labelled save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $double_labelled save_ save_3D_HNHB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $double_labelled save_ save_2D_(HB)CB(CGCD)HD_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $double_labelled save_ save_2D_(HB)CB(CGCDCE)HE_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $double_labelled save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $double_labelled save_ save_2D_1H-1H_TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $unlabelled save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 60 . mM pH 7.5 . pH pressure 1 . atm temperature 298 . K 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D CBCA(CO)NH' '3D HNCACB' '3D HNHA' '3D HBHA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HCCH-TOCSY' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' stop_ loop_ _Sample_label $unlabelled $double_labelled stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name CHD4_PHD1 _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 5 5 SER H H 8.098 0.001 1 2 5 5 SER HA H 4.426 0.001 1 3 5 5 SER HB2 H 3.781 0.003 2 4 5 5 SER HB3 H 3.781 0.003 2 5 6 6 TYR H H 8.251 0.001 1 6 6 6 TYR HA H 4.624 0.000 1 7 6 6 TYR HB2 H 3.113 0.002 2 8 6 6 TYR HB3 H 2.933 0.004 2 9 6 6 TYR HD1 H 7.115 0.002 3 10 6 6 TYR HD2 H 7.115 0.002 3 11 6 6 TYR HE1 H 6.800 0.003 3 12 6 6 TYR HE2 H 6.800 0.003 3 13 6 6 TYR CB C 38.756 0.000 1 14 7 7 GLU H H 7.908 0.003 1 15 7 7 GLU HA H 4.275 0.024 1 16 7 7 GLU HB2 H 2.030 0.017 2 17 7 7 GLU HB3 H 1.890 0.004 2 18 7 7 GLU HG2 H 2.202 0.007 2 19 7 7 GLU HG3 H 2.202 0.007 2 20 7 7 GLU C C 176.552 0.025 1 21 7 7 GLU CA C 57.035 0.045 1 22 7 7 GLU CB C 30.338 0.020 1 23 7 7 GLU CG C 36.261 0.000 1 24 8 8 THR H H 7.901 0.015 1 25 8 8 THR HA H 4.391 0.015 1 26 8 8 THR HB H 4.205 0.010 1 27 8 8 THR HG2 H 1.093 0.012 1 28 8 8 THR C C 174.121 0.038 1 29 8 8 THR CA C 61.439 0.197 1 30 8 8 THR CB C 69.877 0.048 1 31 8 8 THR CG2 C 21.318 0.034 1 32 8 8 THR N N 113.376 0.072 1 33 9 9 ASP H H 8.246 0.010 1 34 9 9 ASP HA H 4.618 0.016 1 35 9 9 ASP HB2 H 2.626 0.018 2 36 9 9 ASP HB3 H 2.626 0.018 2 37 9 9 ASP C C 175.683 0.031 1 38 9 9 ASP CA C 54.476 0.045 1 39 9 9 ASP CB C 41.198 0.035 1 40 9 9 ASP N N 122.261 0.118 1 41 10 10 HIS H H 8.209 0.024 1 42 10 10 HIS HA H 4.892 0.014 1 43 10 10 HIS HB2 H 3.287 0.013 2 44 10 10 HIS HB3 H 2.837 0.014 2 45 10 10 HIS HD2 H 7.635 0.007 1 46 10 10 HIS HE1 H 8.561 0.001 1 47 10 10 HIS C C 175.091 0.052 1 48 10 10 HIS CA C 56.267 0.042 1 49 10 10 HIS CB C 32.801 0.048 1 50 10 10 HIS N N 116.508 0.110 1 51 11 11 GLN H H 8.595 0.006 1 52 11 11 GLN HA H 4.328 0.005 1 53 11 11 GLN HB2 H 1.802 0.007 2 54 11 11 GLN HB3 H 1.608 0.008 2 55 11 11 GLN HG2 H 2.380 0.006 2 56 11 11 GLN HG3 H 2.040 0.009 2 57 11 11 GLN HE21 H 7.255 0.003 2 58 11 11 GLN HE22 H 6.876 0.002 2 59 11 11 GLN C C 174.707 0.041 1 60 11 11 GLN CA C 54.745 0.023 1 61 11 11 GLN CB C 28.144 0.021 1 62 11 11 GLN CG C 32.424 0.000 1 63 11 11 GLN N N 119.228 0.073 1 64 11 11 GLN NE2 N 109.980 0.000 1 65 12 12 ASP H H 7.981 0.008 1 66 12 12 ASP HA H 4.481 0.010 1 67 12 12 ASP HB2 H 2.858 0.017 2 68 12 12 ASP HB3 H 2.567 0.012 2 69 12 12 ASP C C 174.498 0.031 1 70 12 12 ASP CA C 52.485 0.077 1 71 12 12 ASP CB C 40.471 0.024 1 72 12 12 ASP N N 117.016 0.055 1 73 13 13 TYR H H 6.416 0.008 1 74 13 13 TYR HA H 4.462 0.010 1 75 13 13 TYR HB2 H 2.600 0.011 2 76 13 13 TYR HB3 H 2.242 0.011 2 77 13 13 TYR HD1 H 6.883 0.003 3 78 13 13 TYR HD2 H 6.883 0.003 3 79 13 13 TYR HE1 H 6.757 0.002 3 80 13 13 TYR HE2 H 6.757 0.002 3 81 13 13 TYR C C 172.035 0.006 1 82 13 13 TYR CA C 53.592 0.022 1 83 13 13 TYR CB C 40.616 0.093 1 84 13 13 TYR N N 112.948 0.069 1 85 14 14 CYS H H 8.349 0.005 1 86 14 14 CYS HA H 3.961 0.010 1 87 14 14 CYS HB2 H 3.425 0.009 2 88 14 14 CYS HB3 H 1.742 0.009 2 89 14 14 CYS C C 176.716 0.011 1 90 14 14 CYS CA C 57.211 0.062 1 91 14 14 CYS CB C 31.689 0.060 1 92 14 14 CYS N N 121.426 0.067 1 93 15 15 GLU H H 8.801 0.005 1 94 15 15 GLU HA H 4.113 0.011 1 95 15 15 GLU HB2 H 1.385 0.007 2 96 15 15 GLU HB3 H 1.661 0.010 2 97 15 15 GLU HG2 H 2.398 0.008 2 98 15 15 GLU HG3 H 2.398 0.008 2 99 15 15 GLU C C 176.642 0.000 1 100 15 15 GLU CA C 57.531 0.054 1 101 15 15 GLU CB C 31.592 0.029 1 102 15 15 GLU CG C 34.007 0.034 1 103 15 15 GLU N N 130.573 0.065 1 104 16 16 VAL H H 8.820 0.003 1 105 16 16 VAL HA H 3.995 0.007 1 106 16 16 VAL HB H 2.285 0.013 1 107 16 16 VAL HG1 H 1.302 0.008 1 108 16 16 VAL HG2 H 1.142 0.010 1 109 16 16 VAL C C 177.396 0.007 1 110 16 16 VAL CA C 65.444 0.028 1 111 16 16 VAL CB C 33.145 0.076 1 112 16 16 VAL CG1 C 21.203 0.310 2 113 16 16 VAL CG2 C 20.936 0.109 2 114 16 16 VAL N N 119.129 0.062 1 115 17 17 CYS H H 7.945 0.004 1 116 17 17 CYS HA H 5.011 0.010 1 117 17 17 CYS HB2 H 3.368 0.011 2 118 17 17 CYS HB3 H 2.952 0.014 2 119 17 17 CYS C C 176.096 0.017 1 120 17 17 CYS CA C 58.742 0.069 1 121 17 17 CYS CB C 31.636 0.019 1 122 17 17 CYS N N 116.836 0.059 1 123 18 18 GLN H H 8.454 0.003 1 124 18 18 GLN HA H 4.070 0.011 1 125 18 18 GLN HB2 H 2.349 0.014 2 126 18 18 GLN HB3 H 2.147 0.005 2 127 18 18 GLN HG2 H 2.174 0.005 2 128 18 18 GLN HG3 H 2.109 0.011 2 129 18 18 GLN HE21 H 7.147 0.002 2 130 18 18 GLN HE22 H 6.578 0.002 2 131 18 18 GLN C C 174.464 0.021 1 132 18 18 GLN CA C 58.301 0.066 1 133 18 18 GLN CB C 25.682 0.011 1 134 18 18 GLN CG C 34.617 0.066 1 135 18 18 GLN N N 117.161 0.063 1 136 18 18 GLN NE2 N 112.806 0.000 1 137 19 19 GLN H H 8.416 0.003 1 138 19 19 GLN HA H 4.845 0.011 1 139 19 19 GLN HB2 H 2.423 0.015 2 140 19 19 GLN HB3 H 2.325 0.013 2 141 19 19 GLN HG2 H 2.489 0.028 2 142 19 19 GLN HG3 H 2.489 0.028 2 143 19 19 GLN HE21 H 7.411 0.000 2 144 19 19 GLN HE22 H 6.897 0.002 2 145 19 19 GLN C C 176.418 0.004 1 146 19 19 GLN CA C 54.273 0.023 1 147 19 19 GLN CB C 31.283 0.035 1 148 19 19 GLN CG C 33.919 0.023 1 149 19 19 GLN N N 118.402 0.053 1 150 19 19 GLN NE2 N 113.340 0.001 1 151 20 20 GLY H H 8.573 0.004 1 152 20 20 GLY HA2 H 4.436 0.012 2 153 20 20 GLY HA3 H 3.907 0.015 2 154 20 20 GLY C C 174.340 0.014 1 155 20 20 GLY CA C 44.041 0.059 1 156 20 20 GLY N N 108.173 0.094 1 157 21 21 GLY H H 8.668 0.005 1 158 21 21 GLY HA2 H 4.578 0.013 2 159 21 21 GLY HA3 H 3.685 0.011 2 160 21 21 GLY C C 173.088 0.010 1 161 21 21 GLY CA C 44.715 0.035 1 162 21 21 GLY N N 110.692 0.062 1 163 22 22 GLU H H 8.891 0.005 1 164 22 22 GLU HA H 4.326 0.013 1 165 22 22 GLU HB2 H 2.098 0.019 2 166 22 22 GLU HB3 H 2.019 0.013 2 167 22 22 GLU HG2 H 2.247 0.020 2 168 22 22 GLU HG3 H 2.195 0.012 2 169 22 22 GLU C C 175.338 0.003 1 170 22 22 GLU CA C 56.600 0.018 1 171 22 22 GLU CB C 28.407 0.022 1 172 22 22 GLU CG C 36.160 0.000 1 173 22 22 GLU N N 125.737 0.059 1 174 23 23 ILE H H 7.893 0.003 1 175 23 23 ILE HA H 4.629 0.010 1 176 23 23 ILE HB H 1.423 0.009 1 177 23 23 ILE HG12 H 1.158 0.011 2 178 23 23 ILE HG13 H 1.048 0.008 2 179 23 23 ILE HG2 H 0.027 0.006 1 180 23 23 ILE HD1 H 0.373 0.008 1 181 23 23 ILE C C 174.977 0.044 1 182 23 23 ILE CA C 59.162 0.235 1 183 23 23 ILE CB C 40.737 0.063 1 184 23 23 ILE CG1 C 23.437 0.065 1 185 23 23 ILE CG2 C 17.224 0.045 1 186 23 23 ILE CD1 C 12.346 0.175 1 187 23 23 ILE N N 119.280 0.048 1 188 24 24 ILE H H 9.189 0.006 1 189 24 24 ILE HA H 4.308 0.011 1 190 24 24 ILE HB H 1.585 0.010 1 191 24 24 ILE HG12 H 1.255 0.008 2 192 24 24 ILE HG13 H 0.967 0.009 2 193 24 24 ILE HG2 H 0.522 0.007 1 194 24 24 ILE HD1 H 0.074 0.004 1 195 24 24 ILE C C 175.109 0.034 1 196 24 24 ILE CA C 59.767 0.044 1 197 24 24 ILE CB C 39.281 0.075 1 198 24 24 ILE CG1 C 26.497 0.043 1 199 24 24 ILE CG2 C 17.537 0.087 1 200 24 24 ILE CD1 C 12.804 0.073 1 201 24 24 ILE N N 121.444 0.091 1 202 25 25 LEU H H 8.432 0.007 1 203 25 25 LEU HA H 4.624 0.009 1 204 25 25 LEU HB2 H 1.516 0.006 2 205 25 25 LEU HB3 H 0.168 0.008 2 206 25 25 LEU HG H 1.501 0.011 1 207 25 25 LEU HD1 H 0.542 0.009 1 208 25 25 LEU HD2 H 0.498 0.006 1 209 25 25 LEU C C 176.556 0.011 1 210 25 25 LEU CA C 53.762 0.119 1 211 25 25 LEU CB C 41.260 0.089 1 212 25 25 LEU CG C 26.812 0.066 1 213 25 25 LEU CD1 C 24.695 0.021 2 214 25 25 LEU CD2 C 22.900 0.036 2 215 25 25 LEU N N 123.720 0.060 1 216 26 26 CYS H H 8.528 0.006 1 217 26 26 CYS HA H 4.645 0.013 1 218 26 26 CYS HB2 H 3.705 0.007 2 219 26 26 CYS HB3 H 2.536 0.006 2 220 26 26 CYS C C 176.782 0.006 1 221 26 26 CYS CA C 61.240 0.043 1 222 26 26 CYS CB C 30.291 0.056 1 223 26 26 CYS N N 125.169 0.050 1 224 27 27 ASP H H 9.230 0.013 1 225 27 27 ASP HA H 5.008 0.019 1 226 27 27 ASP HB2 H 2.896 0.012 2 227 27 27 ASP HB3 H 2.752 0.017 2 228 27 27 ASP C C 177.918 0.004 1 229 27 27 ASP CA C 57.986 0.053 1 230 27 27 ASP CB C 42.748 0.020 1 231 27 27 ASP N N 127.666 0.100 1 232 28 28 THR H H 10.045 0.003 1 233 28 28 THR HA H 4.551 0.009 1 234 28 28 THR HB H 4.649 0.018 1 235 28 28 THR HG1 H 6.365 0.003 1 236 28 28 THR HG2 H 0.991 0.008 1 237 28 28 THR C C 173.109 0.020 1 238 28 28 THR CA C 61.564 0.020 1 239 28 28 THR CB C 69.569 0.027 1 240 28 28 THR CG2 C 22.023 0.035 1 241 28 28 THR N N 113.406 0.053 1 242 29 29 CYS H H 8.289 0.014 1 243 29 29 CYS HA H 4.846 0.040 1 244 29 29 CYS HB2 H 3.134 0.002 2 245 29 29 CYS HB3 H 2.764 0.011 2 246 29 29 CYS C C 172.227 0.000 1 247 29 29 CYS CA C 58.854 0.089 1 248 29 29 CYS CB C 30.579 0.000 1 249 29 29 CYS N N 128.016 0.104 1 250 30 30 PRO HA H 4.220 0.012 1 251 30 30 PRO HB2 H 2.168 0.009 2 252 30 30 PRO HB3 H 1.881 0.009 2 253 30 30 PRO HG2 H 1.812 0.002 2 254 30 30 PRO HG3 H 1.753 0.001 2 255 30 30 PRO HD2 H 3.613 0.001 2 256 30 30 PRO HD3 H 3.354 0.002 2 257 30 30 PRO C C 176.531 0.004 1 258 30 30 PRO CA C 64.055 0.019 1 259 30 30 PRO CB C 31.960 0.042 1 260 30 30 PRO CG C 27.278 0.000 1 261 30 30 PRO CD C 50.321 0.000 1 262 31 31 ARG H H 9.196 0.007 1 263 31 31 ARG HA H 3.787 0.008 1 264 31 31 ARG HB2 H 2.035 0.013 2 265 31 31 ARG HB3 H 1.464 0.013 2 266 31 31 ARG HG2 H 1.875 0.005 2 267 31 31 ARG HG3 H 1.469 0.004 2 268 31 31 ARG HD2 H 3.283 0.009 2 269 31 31 ARG HD3 H 2.911 0.008 2 270 31 31 ARG HE H 6.784 0.004 1 271 31 31 ARG HH11 H 6.209 0.001 1 272 31 31 ARG HH12 H 6.209 0.001 1 273 31 31 ARG HH21 H 6.207 0.000 1 274 31 31 ARG HH22 H 6.207 0.000 1 275 31 31 ARG C C 173.435 0.003 1 276 31 31 ARG CA C 58.344 0.044 1 277 31 31 ARG CB C 31.792 0.048 1 278 31 31 ARG CG C 29.555 0.038 1 279 31 31 ARG CD C 44.149 0.140 1 280 31 31 ARG N N 121.255 0.067 1 281 32 32 ALA H H 7.078 0.012 1 282 32 32 ALA HA H 5.564 0.009 1 283 32 32 ALA HB H 1.046 0.008 1 284 32 32 ALA C C 175.674 0.011 1 285 32 32 ALA CA C 50.016 0.178 1 286 32 32 ALA CB C 24.536 0.064 1 287 32 32 ALA N N 119.885 0.060 1 288 33 33 TYR H H 8.862 0.008 1 289 33 33 TYR HA H 5.473 0.009 1 290 33 33 TYR HB2 H 3.005 0.010 2 291 33 33 TYR HB3 H 2.503 0.016 2 292 33 33 TYR HD1 H 7.095 0.002 3 293 33 33 TYR HD2 H 7.095 0.002 3 294 33 33 TYR HE1 H 6.913 0.002 3 295 33 33 TYR HE2 H 6.913 0.002 3 296 33 33 TYR C C 176.764 0.005 1 297 33 33 TYR CA C 57.397 0.112 1 298 33 33 TYR CB C 44.588 0.081 1 299 33 33 TYR N N 114.788 0.064 1 300 34 34 HIS H H 9.517 0.003 1 301 34 34 HIS HA H 4.956 0.009 1 302 34 34 HIS HB2 H 3.761 0.010 2 303 34 34 HIS HB3 H 3.505 0.011 2 304 34 34 HIS HD2 H 7.396 0.001 1 305 34 34 HIS HE1 H 7.397 0.000 1 306 34 34 HIS C C 177.345 0.003 1 307 34 34 HIS CA C 57.812 0.058 1 308 34 34 HIS CB C 31.359 0.035 1 309 34 34 HIS N N 120.449 0.052 1 310 35 35 MET H H 9.379 0.003 1 311 35 35 MET HA H 3.985 0.012 1 312 35 35 MET HB2 H 2.086 0.003 2 313 35 35 MET HB3 H 1.996 0.004 2 314 35 35 MET HG2 H 2.504 0.007 2 315 35 35 MET HG3 H 2.355 0.005 2 316 35 35 MET HE H 1.841 0.037 1 317 35 35 MET C C 178.373 0.002 1 318 35 35 MET CA C 60.388 0.115 1 319 35 35 MET CB C 32.547 0.072 1 320 35 35 MET CG C 32.175 0.003 1 321 35 35 MET CE C 16.900 0.000 1 322 35 35 MET N N 125.337 0.057 1 323 36 36 VAL H H 8.174 0.003 1 324 36 36 VAL HA H 4.045 0.017 1 325 36 36 VAL HB H 2.209 0.010 1 326 36 36 VAL HG1 H 1.028 0.008 1 327 36 36 VAL HG2 H 0.998 0.025 1 328 36 36 VAL C C 176.842 0.008 1 329 36 36 VAL CA C 64.151 0.041 1 330 36 36 VAL CB C 31.495 0.052 1 331 36 36 VAL CG1 C 21.015 0.026 2 332 36 36 VAL CG2 C 21.022 0.067 2 333 36 36 VAL N N 111.873 0.067 1 334 37 37 CYS H H 6.912 0.006 1 335 37 37 CYS HA H 4.210 0.013 1 336 37 37 CYS HB2 H 3.133 0.006 2 337 37 37 CYS HB3 H 3.133 0.006 2 338 37 37 CYS C C 176.185 0.010 1 339 37 37 CYS CA C 62.251 0.038 1 340 37 37 CYS CB C 29.669 0.018 1 341 37 37 CYS N N 118.786 0.061 1 342 38 38 LEU H H 7.478 0.003 1 343 38 38 LEU HA H 4.310 0.013 1 344 38 38 LEU HB2 H 1.961 0.017 2 345 38 38 LEU HB3 H 1.579 0.011 2 346 38 38 LEU HG H 1.671 0.020 1 347 38 38 LEU HD1 H 0.696 0.012 1 348 38 38 LEU HD2 H 0.705 0.001 1 349 38 38 LEU C C 177.321 0.012 1 350 38 38 LEU CA C 56.358 0.024 1 351 38 38 LEU CB C 43.292 0.167 1 352 38 38 LEU CD1 C 25.549 0.000 2 353 38 38 LEU CD2 C 24.061 0.000 2 354 38 38 LEU N N 120.422 0.056 1 355 39 39 ASP H H 8.033 0.003 1 356 39 39 ASP HA H 4.782 0.012 1 357 39 39 ASP HB2 H 2.758 0.011 2 358 39 39 ASP HB3 H 2.664 0.007 2 359 39 39 ASP C C 174.372 0.000 1 360 39 39 ASP CA C 52.092 0.041 1 361 39 39 ASP CB C 42.396 0.005 1 362 39 39 ASP N N 117.028 0.068 1 363 40 40 PRO HA H 4.419 0.012 1 364 40 40 PRO HB2 H 2.373 0.009 2 365 40 40 PRO HB3 H 1.987 0.017 2 366 40 40 PRO HG2 H 2.116 0.014 2 367 40 40 PRO HG3 H 2.053 0.039 2 368 40 40 PRO HD2 H 3.915 0.010 2 369 40 40 PRO HD3 H 3.739 0.011 2 370 40 40 PRO C C 176.759 0.000 1 371 40 40 PRO CA C 64.357 0.183 1 372 40 40 PRO CB C 32.174 0.069 1 373 40 40 PRO CG C 27.010 0.030 1 374 40 40 PRO CD C 50.924 0.045 1 375 41 41 ASP H H 8.308 0.005 1 376 41 41 ASP HA H 4.702 0.012 1 377 41 41 ASP HB2 H 2.776 0.012 2 378 41 41 ASP HB3 H 2.562 0.017 2 379 41 41 ASP C C 176.222 0.030 1 380 41 41 ASP CA C 54.221 0.020 1 381 41 41 ASP CB C 41.218 0.048 1 382 41 41 ASP N N 116.733 0.068 1 383 42 42 MET H H 7.701 0.003 1 384 42 42 MET HA H 4.146 0.015 1 385 42 42 MET HB2 H 2.021 0.010 2 386 42 42 MET HB3 H 2.021 0.010 2 387 42 42 MET HG2 H 2.492 0.022 2 388 42 42 MET HG3 H 2.492 0.022 2 389 42 42 MET HE H 1.932 0.054 1 390 42 42 MET C C 175.627 0.018 1 391 42 42 MET CA C 56.958 0.069 1 392 42 42 MET CB C 33.198 0.080 1 393 42 42 MET CG C 31.745 0.000 1 394 42 42 MET CE C 16.704 0.000 1 395 42 42 MET N N 122.495 0.055 1 396 43 43 GLU H H 8.577 0.003 1 397 43 43 GLU HA H 4.237 0.016 1 398 43 43 GLU HB2 H 2.010 0.013 2 399 43 43 GLU HB3 H 1.914 0.018 2 400 43 43 GLU HG2 H 2.260 0.010 2 401 43 43 GLU HG3 H 2.155 0.018 2 402 43 43 GLU C C 175.793 0.034 1 403 43 43 GLU CA C 57.060 0.106 1 404 43 43 GLU CB C 31.528 0.028 1 405 43 43 GLU CG C 36.359 0.000 1 406 43 43 GLU N N 124.628 0.065 1 407 44 44 LYS H H 7.693 0.006 1 408 44 44 LYS HA H 4.360 0.012 1 409 44 44 LYS HB2 H 1.736 0.012 2 410 44 44 LYS HB3 H 1.597 0.013 2 411 44 44 LYS HG2 H 1.326 0.022 2 412 44 44 LYS HG3 H 1.285 0.012 2 413 44 44 LYS HD2 H 1.583 0.001 2 414 44 44 LYS HD3 H 1.583 0.001 2 415 44 44 LYS HE2 H 2.924 0.012 2 416 44 44 LYS HE3 H 2.924 0.012 2 417 44 44 LYS C C 174.408 0.012 1 418 44 44 LYS CA C 54.799 0.045 1 419 44 44 LYS CB C 34.629 0.017 1 420 44 44 LYS CG C 24.096 0.049 1 421 44 44 LYS CD C 29.185 0.015 1 422 44 44 LYS CE C 42.142 0.016 1 423 44 44 LYS N N 119.280 0.052 1 424 45 45 ALA H H 8.438 0.004 1 425 45 45 ALA HA H 4.288 0.007 1 426 45 45 ALA HB H 1.262 0.009 1 427 45 45 ALA C C 175.426 0.000 1 428 45 45 ALA CA C 50.633 0.128 1 429 45 45 ALA CB C 17.342 0.069 1 430 45 45 ALA N N 126.779 0.049 1 431 46 46 PRO HA H 4.231 0.017 1 432 46 46 PRO HB2 H 2.165 0.012 2 433 46 46 PRO HB3 H 1.687 0.010 2 434 46 46 PRO HG2 H 1.382 0.013 2 435 46 46 PRO HG3 H 1.248 0.014 2 436 46 46 PRO HD2 H 3.446 0.018 2 437 46 46 PRO HD3 H 3.250 0.012 2 438 46 46 PRO C C 176.494 0.000 1 439 46 46 PRO CA C 63.378 0.020 1 440 46 46 PRO CB C 32.286 0.019 1 441 46 46 PRO CG C 27.117 0.236 1 442 46 46 PRO CD C 50.127 0.114 1 443 47 47 GLU H H 8.390 0.004 1 444 47 47 GLU HA H 4.379 0.014 1 445 47 47 GLU HB2 H 2.038 0.013 2 446 47 47 GLU HB3 H 1.904 0.016 2 447 47 47 GLU HG2 H 2.243 0.019 2 448 47 47 GLU HG3 H 2.211 0.007 2 449 47 47 GLU C C 176.683 0.009 1 450 47 47 GLU CA C 55.944 0.009 1 451 47 47 GLU CB C 31.192 0.031 1 452 47 47 GLU CG C 36.685 0.201 1 453 47 47 GLU N N 121.555 0.071 1 454 48 48 GLY H H 8.316 0.004 1 455 48 48 GLY HA2 H 4.028 0.017 2 456 48 48 GLY HA3 H 3.911 0.014 2 457 48 48 GLY C C 173.354 0.005 1 458 48 48 GLY CA C 44.740 0.041 1 459 48 48 GLY N N 110.846 0.074 1 460 49 49 LYS H H 8.186 0.003 1 461 49 49 LYS HA H 4.418 0.014 1 462 49 49 LYS HB2 H 1.740 0.013 2 463 49 49 LYS HB3 H 1.740 0.013 2 464 49 49 LYS HG2 H 1.469 0.005 2 465 49 49 LYS HG3 H 1.378 0.013 2 466 49 49 LYS C C 176.375 0.015 1 467 49 49 LYS CA C 56.682 0.036 1 468 49 49 LYS CB C 32.815 0.068 1 469 49 49 LYS CG C 24.824 0.000 1 470 49 49 LYS CD C 29.313 0.000 1 471 49 49 LYS CE C 42.032 0.000 1 472 49 49 LYS N N 122.338 0.063 1 473 50 50 TRP H H 9.782 0.025 1 474 50 50 TRP HA H 4.661 0.017 1 475 50 50 TRP HB2 H 3.305 0.013 2 476 50 50 TRP HB3 H 2.964 0.014 2 477 50 50 TRP HD1 H 7.296 0.008 1 478 50 50 TRP HE1 H 9.862 0.005 1 479 50 50 TRP HE3 H 7.548 0.001 1 480 50 50 TRP HZ2 H 7.073 0.004 1 481 50 50 TRP HZ3 H 6.613 0.001 1 482 50 50 TRP HH2 H 6.464 0.002 1 483 50 50 TRP C C 173.490 0.009 1 484 50 50 TRP CA C 59.114 0.060 1 485 50 50 TRP CB C 30.739 0.138 1 486 50 50 TRP N N 129.570 0.074 1 487 50 50 TRP NE1 N 129.564 0.091 1 488 51 51 SER H H 7.304 0.007 1 489 51 51 SER HA H 5.106 0.008 1 490 51 51 SER HB2 H 3.409 0.011 2 491 51 51 SER HB3 H 3.213 0.014 2 492 51 51 SER C C 172.371 0.036 1 493 51 51 SER CA C 56.923 0.048 1 494 51 51 SER CB C 65.248 0.033 1 495 51 51 SER N N 122.730 0.051 1 496 52 52 CYS H H 9.121 0.006 1 497 52 52 CYS HA H 3.461 0.010 1 498 52 52 CYS HB2 H 3.144 0.006 2 499 52 52 CYS HB3 H 2.342 0.005 2 500 52 52 CYS C C 173.182 0.000 1 501 52 52 CYS CA C 57.030 0.041 1 502 52 52 CYS CB C 31.174 0.032 1 503 52 52 CYS N N 128.696 0.092 1 504 53 53 PRO HA H 4.192 0.009 1 505 53 53 PRO HB2 H 2.361 0.020 2 506 53 53 PRO HB3 H 1.744 0.026 2 507 53 53 PRO HG2 H 2.346 0.001 2 508 53 53 PRO HG3 H 1.920 0.003 2 509 53 53 PRO HD2 H 3.418 0.001 2 510 53 53 PRO HD3 H 3.032 0.004 2 511 53 53 PRO C C 179.228 0.008 1 512 53 53 PRO CA C 65.344 0.095 1 513 53 53 PRO CB C 32.191 0.058 1 514 53 53 PRO CG C 27.965 0.000 1 515 53 53 PRO CD C 50.006 0.000 1 516 54 54 HIS H H 8.241 0.018 1 517 54 54 HIS HA H 4.161 0.016 1 518 54 54 HIS HB2 H 3.216 0.031 2 519 54 54 HIS HB3 H 3.216 0.031 2 520 54 54 HIS HD2 H 7.346 0.084 1 521 54 54 HIS C C 177.484 0.005 1 522 54 54 HIS CA C 60.458 0.045 1 523 54 54 HIS CB C 30.621 0.126 1 524 54 54 HIS N N 119.267 0.101 1 525 55 55 CYS H H 8.250 0.018 1 526 55 55 CYS HA H 3.829 0.020 1 527 55 55 CYS HB2 H 2.971 0.012 2 528 55 55 CYS HB3 H 2.681 0.008 2 529 55 55 CYS C C 178.248 0.012 1 530 55 55 CYS CA C 65.144 0.062 1 531 55 55 CYS CB C 28.237 0.016 1 532 55 55 CYS N N 124.155 0.062 1 533 56 56 GLU H H 8.310 0.008 1 534 56 56 GLU HA H 3.911 0.013 1 535 56 56 GLU HB2 H 1.881 0.025 2 536 56 56 GLU HB3 H 1.835 0.025 2 537 56 56 GLU HG2 H 2.103 0.018 2 538 56 56 GLU HG3 H 2.103 0.018 2 539 56 56 GLU C C 178.617 0.023 1 540 56 56 GLU CA C 58.890 0.075 1 541 56 56 GLU CB C 29.981 0.037 1 542 56 56 GLU CG C 36.484 0.000 1 543 56 56 GLU N N 118.638 0.064 1 544 57 57 LYS H H 7.565 0.020 1 545 57 57 LYS HA H 4.103 0.016 1 546 57 57 LYS HB2 H 1.832 0.009 2 547 57 57 LYS HB3 H 1.832 0.009 2 548 57 57 LYS HG2 H 1.473 0.012 2 549 57 57 LYS HG3 H 1.399 0.014 2 550 57 57 LYS HD2 H 1.627 0.003 2 551 57 57 LYS HD3 H 1.627 0.003 2 552 57 57 LYS HE2 H 3.158 0.101 2 553 57 57 LYS HE3 H 3.158 0.101 2 554 57 57 LYS C C 177.783 0.000 1 555 57 57 LYS CA C 58.016 0.021 1 556 57 57 LYS CB C 32.815 0.228 1 557 57 57 LYS CG C 24.859 0.055 1 558 57 57 LYS CD C 29.078 0.021 1 559 57 57 LYS CE C 42.111 0.030 1 560 57 57 LYS N N 119.075 0.085 1 561 58 58 GLU H H 7.822 0.019 1 562 58 58 GLU HA H 4.170 0.016 1 563 58 58 GLU HB2 H 2.066 0.011 2 564 58 58 GLU HB3 H 1.817 0.012 2 565 58 58 GLU HG2 H 2.147 0.012 2 566 58 58 GLU HG3 H 2.147 0.012 2 567 58 58 GLU C C 177.238 0.010 1 568 58 58 GLU CA C 56.862 0.045 1 569 58 58 GLU CB C 30.133 0.044 1 570 58 58 GLU CG C 36.163 0.000 1 571 58 58 GLU N N 118.445 0.067 1 572 59 59 GLY H H 7.871 0.005 1 573 59 59 GLY HA2 H 3.987 0.012 2 574 59 59 GLY HA3 H 3.869 0.021 2 575 59 59 GLY C C 174.100 0.016 1 576 59 59 GLY CA C 45.530 0.046 1 577 59 59 GLY N N 108.526 0.068 1 578 60 60 ILE H H 7.854 0.003 1 579 60 60 ILE HA H 4.122 0.013 1 580 60 60 ILE HB H 1.831 0.013 1 581 60 60 ILE HG12 H 1.455 0.011 2 582 60 60 ILE HG13 H 1.169 0.012 2 583 60 60 ILE HG2 H 0.914 0.010 1 584 60 60 ILE HD1 H 0.859 0.009 1 585 60 60 ILE C C 175.368 0.003 1 586 60 60 ILE CA C 61.290 0.176 1 587 60 60 ILE CB C 38.523 0.069 1 588 60 60 ILE CG1 C 27.395 0.103 1 589 60 60 ILE CG2 C 17.717 0.071 1 590 60 60 ILE CD1 C 12.749 0.074 1 591 60 60 ILE N N 120.736 0.062 1 592 61 61 GLN H H 7.924 0.003 1 593 61 61 GLN HA H 4.185 0.002 1 594 61 61 GLN HB2 H 2.082 0.000 2 595 61 61 GLN HB3 H 1.894 0.006 2 596 61 61 GLN HE21 H 7.481 0.003 2 597 61 61 GLN HE22 H 6.764 0.000 2 598 61 61 GLN C C 180.455 0.000 1 599 61 61 GLN CA C 57.176 0.043 1 600 61 61 GLN CB C 31.025 0.000 1 601 61 61 GLN N N 129.444 0.073 1 602 61 61 GLN NE2 N 112.541 0.000 1 stop_ save_