data_25864 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the rNedd4 WW1 Domain by NMR ; _BMRB_accession_number 25864 _BMRB_flat_file_name bmr25864.str _Entry_type original _Submission_date 2015-10-27 _Accession_date 2015-10-27 _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 Spagnol Gaelle . . 2 Kieken Fabien . . 3 Sorgen Paul L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 222 "13C chemical shifts" 128 "15N chemical shifts" 36 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-08 update BMRB 'update entry citation' 2016-02-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25865 'rNedd4 WW2 Domain-Cx43CT Peptide Complex' 25866 'rNedd4 WW2 Domain' 26698 'rNedd4 WW3 Domain' stop_ _Original_release_date 2016-02-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Studies of the Nedd4 WW Domains and their Selectivity for the Cx43 Carboxyl-terminus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26841867 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spagnol Gaelle . . 2 Kieken Fabien . . 3 Kopanic Jennifer L. . 4 Li Hanjun . . 5 Zach Sydney . . 6 Stauch Kelly L. . 7 Grosely Rosslyn . . 8 Sorgen Paul L. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 291 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7637 _Page_last 7650 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'rNedd4 WW1 Domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'rNedd4 WW1 Domain' $Nedd4_WW1 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_Nedd4_WW1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Nedd4_WW1 _Molecular_mass 4559.967 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 39 _Mol_residue_sequence ; GSPSPLPPGWEERQDVLGRT YYVNHESRTTQWKRPSPED ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 PRO 4 SER 5 PRO 6 LEU 7 PRO 8 PRO 9 GLY 10 TRP 11 GLU 12 GLU 13 ARG 14 GLN 15 ASP 16 VAL 17 LEU 18 GLY 19 ARG 20 THR 21 TYR 22 TYR 23 VAL 24 ASN 25 HIS 26 GLU 27 SER 28 ARG 29 THR 30 THR 31 GLN 32 TRP 33 LYS 34 ARG 35 PRO 36 SER 37 PRO 38 GLU 39 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Nedd4_WW1 Rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $Nedd4_WW1 'recombinant technology' . Escherichia coli . pGEX-KT 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 $Nedd4_WW1 1 mM '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 1.8 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium chloride' 137 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Dr. Michael Nilges, Institut Pasteur' ; Unite de Bioinformatique Structurale, Institut Pasteur, 25-28 rue du Dr Roux, 75015 Paris, France ; nilges@pasteur.fr stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details 'ARIA 1.1 is using CNS 1.1' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'F. Delaglio, S. Grzesiek, G. W. Vuister, G. Zhu, J. Pfeifer and A. Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'F. Delaglio, S. Grzesiek, G. W. Vuister, G. Zhu, J. Pfeifer and A. Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details Cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 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' 156 . 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 water C 13 protons ppm 46 internal indirect . . . 0.251449530 water H 1 protons ppm 4.758 internal direct . . . 1.0 water N 15 protons ppm 120 internal 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 'rNedd4 WW1 Domain' _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 4 4 SER H H 8.4830 0.05 1 2 4 4 SER HA H 4.7580 0.05 1 3 4 4 SER HB2 H 3.8600 0.05 2 4 4 4 SER HB3 H 3.7700 0.05 2 5 4 4 SER CA C 56.5700 0.3 1 6 4 4 SER CB C 62.7300 0.3 1 7 4 4 SER N N 119.6000 0.3 1 8 5 5 PRO HA H 4.4000 0.05 1 9 5 5 PRO HB2 H 2.2800 0.05 2 10 5 5 PRO HB3 H 1.8600 0.05 2 11 5 5 PRO HG2 H 2.0000 0.05 2 12 5 5 PRO HG3 H 2.0000 0.05 2 13 5 5 PRO CA C 62.9000 0.3 1 14 5 5 PRO CB C 32.1600 0.3 1 15 5 5 PRO CG C 27.6000 0.3 1 16 6 6 LEU H H 8.5620 0.05 1 17 6 6 LEU HA H 4.3400 0.05 1 18 6 6 LEU HB2 H 1.7340 0.05 2 19 6 6 LEU HB3 H 1.3850 0.05 2 20 6 6 LEU HG H 1.8200 0.05 1 21 6 6 LEU HD1 H 1.0150 0.05 2 22 6 6 LEU HD2 H 0.7100 0.05 2 23 6 6 LEU CA C 52.6600 0.3 1 24 6 6 LEU CB C 41.6550 0.3 1 25 6 6 LEU CG C 26.8000 0.3 1 26 6 6 LEU CD1 C 26.4400 0.3 1 27 6 6 LEU CD2 C 24.0000 0.3 1 28 6 6 LEU N N 124.4960 0.3 1 29 7 7 PRO HA H 4.8080 0.05 1 30 7 7 PRO HB2 H 2.4930 0.05 2 31 7 7 PRO HB3 H 2.0040 0.05 2 32 7 7 PRO HG2 H 1.6500 0.05 2 33 7 7 PRO HG3 H 1.6300 0.05 2 34 7 7 PRO HD2 H 3.5100 0.05 2 35 7 7 PRO HD3 H 2.9200 0.05 2 36 7 7 PRO CA C 61.2000 0.3 1 37 7 7 PRO CB C 30.1000 0.3 1 38 7 7 PRO CG C 27.6000 0.3 1 39 7 7 PRO CD C 50.1000 0.3 1 40 8 8 PRO HA H 4.3970 0.05 1 41 8 8 PRO HB2 H 2.3100 0.05 2 42 8 8 PRO HB3 H 1.9000 0.05 2 43 8 8 PRO HG2 H 2.1100 0.05 2 44 8 8 PRO HG3 H 1.9900 0.05 2 45 8 8 PRO HD2 H 3.8500 0.05 2 46 8 8 PRO HD3 H 3.6300 0.05 2 47 8 8 PRO CA C 64.0200 0.3 1 48 8 8 PRO CB C 32.0300 0.3 1 49 8 8 PRO CG C 26.7000 0.3 1 50 8 8 PRO CD C 50.6000 0.3 1 51 9 9 GLY H H 8.7230 0.05 1 52 9 9 GLY HA2 H 4.1830 0.05 2 53 9 9 GLY HA3 H 3.5990 0.05 2 54 9 9 GLY CA C 45.0000 0.3 1 55 9 9 GLY N N 112.1600 0.3 1 56 10 10 TRP H H 7.4030 0.05 1 57 10 10 TRP HA H 5.2900 0.05 1 58 10 10 TRP HB2 H 3.1400 0.05 2 59 10 10 TRP HB3 H 2.9440 0.05 2 60 10 10 TRP HD1 H 7.0000 0.05 1 61 10 10 TRP HE1 H 10.5700 0.05 1 62 10 10 TRP HE3 H 7.3200 0.05 1 63 10 10 TRP HZ2 H 7.4590 0.05 1 64 10 10 TRP HZ3 H 6.7700 0.05 1 65 10 10 TRP HH2 H 6.9720 0.05 1 66 10 10 TRP CA C 56.4000 0.3 1 67 10 10 TRP CB C 32.5000 0.3 1 68 10 10 TRP CD1 C 124.2000 0.3 1 69 10 10 TRP CE3 C 116.6000 0.3 1 70 10 10 TRP CZ2 C 111.4000 0.3 1 71 10 10 TRP CZ3 C 118.6000 0.3 1 72 10 10 TRP CH2 C 121.2000 0.3 1 73 10 10 TRP N N 119.1030 0.3 1 74 10 10 TRP NE1 N 130.8930 0.3 1 75 11 11 GLU H H 9.2940 0.05 1 76 11 11 GLU HA H 4.7280 0.05 1 77 11 11 GLU HB2 H 2.0000 0.05 2 78 11 11 GLU HB3 H 1.9000 0.05 2 79 11 11 GLU HG2 H 2.2300 0.05 2 80 11 11 GLU HG3 H 2.2200 0.05 2 81 11 11 GLU CA C 54.9100 0.3 1 82 11 11 GLU CB C 34.4000 0.3 1 83 11 11 GLU CG C 36.6700 0.3 1 84 11 11 GLU N N 121.8750 0.3 1 85 12 12 GLU H H 8.7530 0.05 1 86 12 12 GLU HA H 4.4920 0.05 1 87 12 12 GLU HB2 H 1.9230 0.05 2 88 12 12 GLU HB3 H 1.9100 0.05 2 89 12 12 GLU HG2 H 1.9200 0.05 2 90 12 12 GLU HG3 H 1.9000 0.05 2 91 12 12 GLU CA C 55.2000 0.3 1 92 12 12 GLU CB C 32.1000 0.3 1 93 12 12 GLU CG C 36.6700 0.3 1 94 12 12 GLU N N 126.0470 0.3 1 95 13 13 ARG H H 8.5210 0.05 1 96 13 13 ARG HA H 4.3980 0.05 1 97 13 13 ARG HB2 H 1.2860 0.05 2 98 13 13 ARG HB3 H 0.0440 0.05 2 99 13 13 ARG HG2 H 1.2370 0.05 2 100 13 13 ARG HG3 H 1.1300 0.05 2 101 13 13 ARG HD2 H 3.1000 0.05 2 102 13 13 ARG HD3 H 2.9400 0.05 2 103 13 13 ARG CA C 53.7000 0.3 1 104 13 13 ARG CB C 34.4500 0.3 1 105 13 13 ARG CG C 27.2000 0.3 1 106 13 13 ARG CD C 43.2000 0.3 1 107 13 13 ARG N N 127.2390 0.3 1 108 14 14 GLN H H 7.9170 0.05 1 109 14 14 GLN HA H 5.3880 0.05 1 110 14 14 GLN HB2 H 1.9020 0.05 2 111 14 14 GLN HB3 H 1.8070 0.05 2 112 14 14 GLN HG2 H 2.2500 0.05 2 113 14 14 GLN HG3 H 2.1170 0.05 2 114 14 14 GLN HE21 H 7.3800 0.05 2 115 14 14 GLN HE22 H 6.8100 0.05 2 116 14 14 GLN CA C 54.5000 0.3 1 117 14 14 GLN CB C 32.5000 0.3 1 118 14 14 GLN CG C 34.6300 0.3 1 119 14 14 GLN N N 116.9200 0.3 1 120 14 14 GLN NE2 N 113.4000 0.3 1 121 15 15 ASP H H 9.0400 0.05 1 122 15 15 ASP HA H 4.9240 0.05 1 123 15 15 ASP HB2 H 3.5200 0.05 2 124 15 15 ASP HB3 H 2.7750 0.05 2 125 15 15 ASP CA C 52.2000 0.3 1 126 15 15 ASP CB C 41.6000 0.3 1 127 15 15 ASP N N 124.7570 0.3 1 128 16 16 VAL H H 8.0600 0.05 1 129 16 16 VAL HA H 4.0600 0.05 1 130 16 16 VAL HB H 2.2900 0.05 1 131 16 16 VAL HG1 H 1.0240 0.05 2 132 16 16 VAL HG2 H 1.0500 0.05 2 133 16 16 VAL CA C 64.4000 0.3 1 134 16 16 VAL CB C 31.7000 0.3 1 135 16 16 VAL CG1 C 20.7000 0.3 1 136 16 16 VAL CG2 C 31.7000 0.3 1 137 16 16 VAL N N 116.2000 0.3 1 138 17 17 LEU H H 7.8360 0.05 1 139 17 17 LEU HA H 4.4600 0.05 1 140 17 17 LEU HB2 H 1.8650 0.05 2 141 17 17 LEU HB3 H 1.7000 0.05 2 142 17 17 LEU HG H 1.5750 0.05 1 143 17 17 LEU HD1 H 0.8580 0.05 2 144 17 17 LEU HD2 H 0.8400 0.05 2 145 17 17 LEU CA C 54.5000 0.3 1 146 17 17 LEU CB C 42.0000 0.3 1 147 17 17 LEU CG C 27.2000 0.3 1 148 17 17 LEU CD1 C 24.8000 0.3 1 149 17 17 LEU CD2 C 22.7500 0.3 1 150 17 17 LEU N N 122.2000 0.3 1 151 18 18 GLY H H 8.3000 0.05 1 152 18 18 GLY HA2 H 4.2150 0.05 2 153 18 18 GLY HA3 H 3.6680 0.05 2 154 18 18 GLY CA C 45.4000 0.3 1 155 18 18 GLY N N 110.1150 0.3 1 156 19 19 ARG H H 8.7650 0.05 1 157 19 19 ARG HA H 4.4800 0.05 1 158 19 19 ARG HB2 H 2.2600 0.05 2 159 19 19 ARG HB3 H 1.9500 0.05 2 160 19 19 ARG HG2 H 1.6600 0.05 2 161 19 19 ARG HG3 H 1.6500 0.05 2 162 19 19 ARG HD2 H 3.1260 0.05 2 163 19 19 ARG HD3 H 2.8800 0.05 2 164 19 19 ARG CA C 56.1000 0.3 1 165 19 19 ARG CB C 31.0000 0.3 1 166 19 19 ARG CG C 26.8500 0.3 1 167 19 19 ARG CD C 43.6000 0.3 1 168 19 19 ARG N N 124.1760 0.3 1 169 20 20 THR H H 8.6750 0.05 1 170 20 20 THR HA H 4.9230 0.05 1 171 20 20 THR HB H 3.9660 0.05 1 172 20 20 THR HG2 H 0.9800 0.05 1 173 20 20 THR CA C 63.3000 0.3 1 174 20 20 THR CB C 70.1000 0.3 1 175 20 20 THR CG2 C 21.9000 0.3 1 176 20 20 THR N N 122.8840 0.3 1 177 21 21 TYR H H 8.7730 0.05 1 178 21 21 TYR HA H 4.6000 0.05 1 179 21 21 TYR HB2 H 2.2770 0.05 2 180 21 21 TYR HB3 H 2.1530 0.05 2 181 21 21 TYR HD1 H 6.6900 0.05 3 182 21 21 TYR HD2 H 6.6900 0.05 3 183 21 21 TYR HE1 H 6.2800 0.05 3 184 21 21 TYR HE2 H 6.2800 0.05 3 185 21 21 TYR CA C 55.3000 0.3 1 186 21 21 TYR CB C 38.9900 0.3 1 187 21 21 TYR CD1 C 130.4000 0.3 3 188 21 21 TYR CD2 C 130.4000 0.3 3 189 21 21 TYR CE1 C 113.5000 0.3 3 190 21 21 TYR CE2 C 113.5000 0.3 3 191 21 21 TYR N N 124.9500 0.3 1 192 22 22 TYR H H 8.6330 0.05 1 193 22 22 TYR HA H 5.3900 0.05 1 194 22 22 TYR HB2 H 2.9650 0.05 2 195 22 22 TYR HB3 H 2.6220 0.05 2 196 22 22 TYR HD1 H 6.7850 0.05 3 197 22 22 TYR HD2 H 6.7850 0.05 3 198 22 22 TYR HE1 H 6.7800 0.05 3 199 22 22 TYR HE2 H 6.7800 0.05 3 200 22 22 TYR CA C 56.8000 0.3 1 201 22 22 TYR CB C 42.0000 0.3 1 202 22 22 TYR CD1 C 130.4000 0.3 3 203 22 22 TYR CD2 C 130.4000 0.3 3 204 22 22 TYR CE1 C 113.5000 0.3 3 205 22 22 TYR CE2 C 113.5000 0.3 3 206 22 22 TYR N N 117.1710 0.3 1 207 23 23 VAL H H 9.0600 0.05 1 208 23 23 VAL HA H 5.1600 0.05 1 209 23 23 VAL HB H 1.7750 0.05 1 210 23 23 VAL HG1 H 0.7000 0.05 2 211 23 23 VAL HG2 H 0.6700 0.05 2 212 23 23 VAL CA C 59.4700 0.3 1 213 23 23 VAL CB C 35.9600 0.3 1 214 23 23 VAL CG1 C 21.1000 0.3 1 215 23 23 VAL CG2 C 20.3000 0.3 1 216 23 23 VAL N N 121.0940 0.3 1 217 24 24 ASN H H 8.3000 0.05 1 218 24 24 ASN HA H 4.5000 0.05 1 219 24 24 ASN HB2 H 1.9870 0.05 2 220 24 24 ASN HB3 H -0.3900 0.05 2 221 24 24 ASN HD21 H 6.6900 0.05 2 222 24 24 ASN HD22 H 4.2500 0.05 2 223 24 24 ASN CA C 51.1000 0.3 1 224 24 24 ASN CB C 37.9000 0.3 1 225 24 24 ASN N N 127.6150 0.3 1 226 24 24 ASN ND2 N 110.1600 0.3 1 227 25 25 HIS H H 8.3380 0.05 1 228 25 25 HIS HA H 4.1830 0.05 1 229 25 25 HIS HB2 H 3.0090 0.05 2 230 25 25 HIS HB3 H 3.0100 0.05 2 231 25 25 HIS HD2 H 6.9200 0.05 1 232 25 25 HIS HE1 H 7.6500 0.05 1 233 25 25 HIS CA C 59.2000 0.3 1 234 25 25 HIS CB C 30.6400 0.3 1 235 25 25 HIS CD2 C 115.5000 0.3 1 236 25 25 HIS CE1 C 135.5000 0.3 1 237 25 25 HIS N N 125.6500 0.3 1 238 26 26 GLU H H 8.4620 0.05 1 239 26 26 GLU HA H 4.0400 0.05 1 240 26 26 GLU HB2 H 2.0080 0.05 2 241 26 26 GLU HB3 H 2.0080 0.05 2 242 26 26 GLU HG2 H 2.2020 0.05 2 243 26 26 GLU CA C 58.7800 0.3 1 244 26 26 GLU CB C 29.5000 0.3 1 245 26 26 GLU CG C 36.2000 0.3 1 246 26 26 GLU N N 121.0830 0.3 1 247 27 27 SER H H 7.8360 0.05 1 248 27 27 SER HA H 4.3400 0.05 1 249 27 27 SER HB2 H 3.8130 0.05 2 250 27 27 SER HB3 H 3.5950 0.05 2 251 27 27 SER CA C 58.0000 0.3 1 252 27 27 SER CB C 64.0000 0.3 1 253 27 27 SER N N 113.1870 0.3 1 254 28 28 ARG H H 7.8430 0.05 1 255 28 28 ARG HA H 3.8300 0.05 1 256 28 28 ARG HB2 H 2.0420 0.05 2 257 28 28 ARG HB3 H 1.8740 0.05 2 258 28 28 ARG HG2 H 1.4900 0.05 2 259 28 28 ARG HG3 H 1.4900 0.05 2 260 28 28 ARG HD2 H 3.1500 0.05 2 261 28 28 ARG HD3 H 3.1000 0.05 2 262 28 28 ARG CA C 57.0000 0.3 1 263 28 28 ARG CB C 26.5000 0.3 1 264 28 28 ARG CG C 26.9000 0.3 1 265 28 28 ARG CD C 43.2200 0.3 1 266 28 28 ARG N N 120.5150 0.3 1 267 29 29 THR H H 7.5750 0.05 1 268 29 29 THR HA H 4.5600 0.05 1 269 29 29 THR HB H 3.7700 0.05 1 270 29 29 THR HG2 H 1.2600 0.05 1 271 29 29 THR CA C 61.7000 0.3 1 272 29 29 THR CB C 70.8700 0.3 1 273 29 29 THR CG2 C 21.9000 0.3 1 274 29 29 THR N N 114.6780 0.3 1 275 30 30 THR H H 8.3990 0.05 1 276 30 30 THR HA H 5.4600 0.05 1 277 30 30 THR HB H 3.8920 0.05 1 278 30 30 THR HG2 H 1.0000 0.05 1 279 30 30 THR CA C 60.6000 0.3 1 280 30 30 THR CB C 71.2500 0.3 1 281 30 30 THR CG2 C 21.9000 0.3 1 282 30 30 THR N N 120.0590 0.3 1 283 31 31 GLN H H 9.3670 0.05 1 284 31 31 GLN HA H 4.8800 0.05 1 285 31 31 GLN HB2 H 2.2600 0.05 2 286 31 31 GLN HB3 H 2.1500 0.05 2 287 31 31 GLN HG2 H 2.5350 0.05 2 288 31 31 GLN HG3 H 2.4130 0.05 2 289 31 31 GLN HE21 H 7.3900 0.05 2 290 31 31 GLN HE22 H 6.7500 0.05 2 291 31 31 GLN CA C 54.5000 0.3 1 292 31 31 GLN CB C 32.3000 0.3 1 293 31 31 GLN CG C 32.3000 0.3 1 294 31 31 GLN N N 120.5130 0.3 1 295 31 31 GLN NE2 N 113.8000 0.3 1 296 32 32 TRP H H 8.4800 0.05 1 297 32 32 TRP HA H 4.8800 0.05 1 298 32 32 TRP HB2 H 3.5880 0.05 2 299 32 32 TRP HB3 H 3.1200 0.05 2 300 32 32 TRP HD1 H 7.3680 0.05 1 301 32 32 TRP HE1 H 10.0830 0.05 1 302 32 32 TRP HE3 H 8.0270 0.05 1 303 32 32 TRP HZ2 H 7.2700 0.05 1 304 32 32 TRP HZ3 H 6.8800 0.05 1 305 32 32 TRP HH2 H 7.1080 0.05 1 306 32 32 TRP CA C 58.7000 0.3 1 307 32 32 TRP CB C 30.2000 0.3 1 308 32 32 TRP CD1 C 124.2000 0.3 1 309 32 32 TRP CE3 C 118.1000 0.3 1 310 32 32 TRP CZ2 C 110.4000 0.3 1 311 32 32 TRP CZ3 C 118.6000 0.3 1 312 32 32 TRP CH2 C 121.2000 0.3 1 313 32 32 TRP N N 121.7330 0.3 1 314 32 32 TRP NE1 N 129.9600 0.3 1 315 33 33 LYS H H 7.5410 0.05 1 316 33 33 LYS HA H 4.3400 0.05 1 317 33 33 LYS HB2 H 1.6800 0.05 2 318 33 33 LYS HB3 H 1.5800 0.05 2 319 33 33 LYS HG2 H 1.3300 0.05 2 320 33 33 LYS HG3 H 1.2700 0.05 2 321 33 33 LYS HD2 H 2.9300 0.05 2 322 33 33 LYS HD3 H 2.9200 0.05 2 323 33 33 LYS CA C 55.3000 0.3 1 324 33 33 LYS CB C 33.6800 0.3 1 325 33 33 LYS CG C 24.3000 0.3 1 326 33 33 LYS CD C 42.0000 0.3 1 327 33 33 LYS N N 120.3870 0.3 1 328 34 34 ARG H H 8.5290 0.05 1 329 34 34 ARG HA H 2.7200 0.05 1 330 34 34 ARG HB2 H 1.3800 0.05 2 331 34 34 ARG HB3 H 1.3600 0.05 2 332 34 34 ARG HG2 H 1.1800 0.05 2 333 34 34 ARG HG3 H 0.8550 0.05 2 334 34 34 ARG HD2 H 3.0200 0.05 2 335 34 34 ARG HD3 H 3.0200 0.05 2 336 34 34 ARG CA C 54.5000 0.3 1 337 34 34 ARG CB C 30.0000 0.3 1 338 34 34 ARG CG C 27.6000 0.3 1 339 34 34 ARG CD C 43.6000 0.3 1 340 34 34 ARG N N 129.0600 0.3 1 341 35 35 PRO HA H 3.8400 0.05 1 342 35 35 PRO HB2 H 0.7100 0.05 2 343 35 35 PRO HB3 H 0.7000 0.05 2 344 35 35 PRO HG2 H 0.5090 0.05 2 345 35 35 PRO HG3 H 0.0150 0.05 2 346 35 35 PRO HD2 H 2.5120 0.05 2 347 35 35 PRO HD3 H 2.2020 0.05 2 348 35 35 PRO CA C 62.0600 0.3 1 349 35 35 PRO CB C 30.9400 0.3 1 350 35 35 PRO CG C 26.0000 0.3 1 351 35 35 PRO CD C 50.1800 0.3 1 352 36 36 SER H H 8.1940 0.05 1 353 36 36 SER HA H 4.6570 0.05 1 354 36 36 SER HB2 H 3.7800 0.05 2 355 36 36 SER HB3 H 3.7200 0.05 2 356 36 36 SER CA C 56.1000 0.3 1 357 36 36 SER CB C 64.0000 0.3 1 358 36 36 SER N N 119.0370 0.3 1 359 37 37 PRO HA H 4.3000 0.05 1 360 37 37 PRO HB2 H 2.3000 0.05 2 361 37 37 PRO HB3 H 1.9400 0.05 2 362 37 37 PRO HG2 H 2.0500 0.05 2 363 37 37 PRO HG3 H 1.9300 0.05 2 364 37 37 PRO HD2 H 3.7800 0.05 2 365 37 37 PRO HD3 H 3.7200 0.05 2 366 37 37 PRO CA C 64.0500 0.3 1 367 37 37 PRO CB C 32.1500 0.3 1 368 37 37 PRO CG C 27.6000 0.3 1 369 37 37 PRO CD C 50.6000 0.3 1 370 38 38 GLU H H 8.2920 0.05 1 371 38 38 GLU HA H 4.2900 0.05 1 372 38 38 GLU HB2 H 2.1100 0.05 2 373 38 38 GLU HB3 H 1.8400 0.05 2 374 38 38 GLU HG2 H 2.2300 0.05 2 375 38 38 GLU HG3 H 2.2300 0.05 2 376 38 38 GLU CA C 56.4400 0.3 1 377 38 38 GLU CB C 30.2700 0.3 1 378 38 38 GLU CG C 36.6000 0.3 1 379 38 38 GLU N N 119.6170 0.3 1 380 39 39 ASP H H 7.6400 0.05 1 381 39 39 ASP HA H 4.3300 0.05 1 382 39 39 ASP HB2 H 2.7000 0.05 2 383 39 39 ASP HB3 H 2.5670 0.05 2 384 39 39 ASP CA C 56.4400 0.3 1 385 39 39 ASP CB C 42.0000 0.3 1 386 39 39 ASP N N 127.8400 0.3 1 stop_ save_