data_25096 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of MciZ from Bacillus subtilis ; _BMRB_accession_number 25096 _BMRB_flat_file_name bmr25096.str _Entry_type original _Submission_date 2014-07-16 _Accession_date 2014-07-16 _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 Castellen Patricia . . 2 Sforca Mauricio L. . 3 Zeri Ana 'C. M.' . 4 Gueiros-Filho Frederico J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 227 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-03-10 original author . stop_ _Original_release_date 2015-03-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Filament capping regulates the bacterial FtsZ cytoskeleton' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bisson-Filho Alexandre W. . 2 Discola Karen F. . 3 Castellen Patricia . . 4 Blasios Valdir . . 5 Martins Alexandre . . 6 Sforca Mauricio L. . 7 Garcia Wanius . . 8 Zeri Ana 'C. M.' . 9 Erickson Harold P. . 10 Dessen Andrea . . 11 Gueiros-Filho Frederico J. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MciZ from Bacillus subtilis' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MciZ from Bacillus subtilis' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 4785.832 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; MKVHRMPKGVVLVGKAWEIR AKLKEYGRTFQYVKDWISKP ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 VAL 4 HIS 5 ARG 6 MET 7 PRO 8 LYS 9 GLY 10 VAL 11 VAL 12 LEU 13 VAL 14 GLY 15 LYS 16 ALA 17 TRP 18 GLU 19 ILE 20 ARG 21 ALA 22 LYS 23 LEU 24 LYS 25 GLU 26 TYR 27 GLY 28 ARG 29 THR 30 PHE 31 GLN 32 TYR 33 VAL 34 LYS 35 ASP 36 TRP 37 ILE 38 SER 39 LYS 40 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MRW "Solution Structure Of Mciz From Bacillus Subtilis" 100.00 40 100.00 100.00 2.21e-19 PDB 4U39 "Crystal Structure Of Ftsz:mciz Complex From Bacillus Subtilis" 100.00 60 100.00 100.00 1.06e-19 DBJ BAM52846 "hypothetical protein BEST7613_3915 [Synechocystis sp. PCC 6803]" 100.00 40 100.00 100.00 2.21e-19 DBJ BAM58420 "hypothetical protein BEST7003_2219 [Bacillus subtilis BEST7003]" 100.00 40 100.00 100.00 2.21e-19 DBJ BAO93450 "hypothetical protein BSNT_08784 [Bacillus subtilis subsp. natto BEST195]" 100.00 56 97.50 100.00 1.40e-18 DBJ GAK81792 "hypothetical protein BSMD_037280 [Bacillus subtilis Miyagi-4]" 100.00 40 100.00 100.00 2.21e-19 EMBL CCQ48600 "cell division factor [Bacillus subtilis subsp. subtilis str. 168]" 100.00 40 100.00 100.00 2.21e-19 EMBL CCU58870 "hypothetical protein BSUBE1_2239 [Bacillus subtilis E1]" 100.00 40 100.00 100.00 2.21e-19 EMBL CEI57579 "hypothetical protein BS49_25950 [Bacillus subtilis]" 100.00 40 100.00 100.00 2.21e-19 EMBL CEJ78001 "hypothetical protein BS34A_25950 [Bacillus sp.]" 100.00 40 100.00 100.00 2.21e-19 EMBL CJR81485 "Uncharacterised protein [Streptococcus pneumoniae]" 100.00 40 100.00 100.00 2.21e-19 GB ADV93099 "hypothetical protein BSn5_02325 [Bacillus subtilis BSn5]" 100.00 40 97.50 100.00 1.22e-18 GB AEP87211 "conserved hypothetical protein [Bacillus subtilis subsp. spizizenii TU-B-10]" 100.00 40 97.50 100.00 3.91e-19 GB AEP91387 "conserved hypothetical protein [Bacillus subtilis subsp. subtilis str. RO-NN-1]" 100.00 40 100.00 100.00 2.21e-19 GB AFQ58312 "Cell division factor [Bacillus subtilis QB928]" 100.00 40 100.00 100.00 2.21e-19 GB AGE64010 "hypothetical protein C663_2240 [Bacillus subtilis XF-1]" 100.00 40 100.00 100.00 2.21e-19 REF WP_003230420 "MULTISPECIES: cell division protein [Bacillus]" 100.00 40 100.00 100.00 2.21e-19 REF WP_014114281 "MULTISPECIES: cell division protein [Bacillales]" 100.00 40 97.50 100.00 3.91e-19 REF WP_015714212 "cell division protein [Bacillus subtilis]" 100.00 40 97.50 100.00 1.22e-18 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis 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 $entity '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 $entity 0.2 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.2 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'chemical shift calculation' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' 'chemical shift assignment' processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_2 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 4.0 . pH pressure 1 . atm 'ionic strength' 0.05 . M 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 . . . 1.000000000 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-1H TOCSY' '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 'MciZ from Bacillus subtilis' _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 MET HA H 4.111 0.02 1 2 1 1 MET HB2 H 2.137 0.02 2 3 1 1 MET HG2 H 2.560 0.02 2 4 2 2 LYS H H 7.980 0.02 1 5 2 2 LYS HA H 4.494 0.02 1 6 2 2 LYS HB2 H 1.689 0.02 2 7 2 2 LYS HB3 H 1.601 0.02 2 8 2 2 LYS HG2 H 1.268 0.02 2 9 2 2 LYS HD2 H 1.365 0.02 2 10 2 2 LYS HE2 H 2.932 0.02 2 11 3 3 VAL H H 8.270 0.02 1 12 3 3 VAL HA H 4.069 0.02 1 13 3 3 VAL HB H 1.972 0.02 1 14 3 3 VAL HG1 H 0.852 0.02 1 15 3 3 VAL HG2 H 0.897 0.02 1 16 4 4 HIS H H 8.622 0.02 1 17 4 4 HIS HA H 4.690 0.02 1 18 4 4 HIS HB2 H 3.158 0.02 2 19 4 4 HIS HB3 H 3.076 0.02 2 20 4 4 HIS HD2 H 7.162 0.02 1 21 4 4 HIS HE2 H 8.315 0.02 1 22 5 5 ARG H H 8.451 0.02 1 23 5 5 ARG HA H 4.319 0.02 1 24 5 5 ARG HB2 H 1.763 0.02 2 25 5 5 ARG HB3 H 1.702 0.02 2 26 5 5 ARG HG2 H 1.558 0.02 2 27 5 5 ARG HD2 H 3.153 0.02 2 28 5 5 ARG HE H 7.206 0.02 1 29 6 6 MET H H 8.506 0.02 1 30 6 6 MET HA H 4.741 0.02 1 31 6 6 MET HB2 H 2.009 0.02 2 32 6 6 MET HB3 H 1.916 0.02 2 33 6 6 MET HG2 H 2.581 0.02 2 34 6 6 MET HG3 H 2.522 0.02 2 35 7 7 PRO HA H 4.401 0.02 1 36 7 7 PRO HB2 H 2.277 0.02 2 37 7 7 PRO HB3 H 1.990 0.02 2 38 7 7 PRO HG2 H 1.874 0.02 2 39 7 7 PRO HD2 H 3.823 0.02 2 40 7 7 PRO HD3 H 3.599 0.02 2 41 8 8 LYS H H 8.396 0.02 1 42 8 8 LYS HA H 4.233 0.02 1 43 8 8 LYS HB2 H 1.799 0.02 2 44 8 8 LYS HB3 H 1.755 0.02 2 45 8 8 LYS HG2 H 1.434 0.02 2 46 8 8 LYS HD2 H 1.668 0.02 2 47 8 8 LYS HE2 H 2.989 0.02 2 48 8 8 LYS HE3 H 2.964 0.02 2 49 9 9 GLY H H 8.417 0.02 1 50 9 9 GLY HA2 H 3.917 0.02 2 51 10 10 VAL H H 7.860 0.02 1 52 10 10 VAL HA H 4.123 0.02 1 53 10 10 VAL HB H 1.987 0.02 1 54 10 10 VAL HG2 H 0.860 0.02 1 55 11 11 VAL H H 8.273 0.02 1 56 11 11 VAL HA H 4.086 0.02 1 57 11 11 VAL HB H 1.972 0.02 1 58 11 11 VAL HG1 H 0.898 0.02 1 59 11 11 VAL HG2 H 0.852 0.02 1 60 12 12 LEU H H 8.341 0.02 1 61 12 12 LEU HA H 4.385 0.02 1 62 12 12 LEU HB2 H 1.522 0.02 2 63 12 12 LEU HG H 1.417 0.02 1 64 12 12 LEU HD1 H 0.796 0.02 1 65 12 12 LEU HD2 H 0.757 0.02 1 66 13 13 VAL H H 8.102 0.02 1 67 13 13 VAL HA H 4.149 0.02 1 68 13 13 VAL HB H 2.019 0.02 1 69 13 13 VAL HG2 H 0.880 0.02 1 70 14 14 GLY H H 8.418 0.02 1 71 14 14 GLY HA2 H 3.957 0.02 2 72 15 15 LYS H H 8.308 0.02 1 73 15 15 LYS HA H 4.169 0.02 1 74 15 15 LYS HB2 H 1.543 0.02 2 75 15 15 LYS HB3 H 1.506 0.02 2 76 15 15 LYS HG2 H 1.336 0.02 2 77 15 15 LYS HD2 H 1.364 0.02 2 78 15 15 LYS HE2 H 2.939 0.02 2 79 16 16 ALA H H 8.374 0.02 1 80 16 16 ALA HA H 4.131 0.02 1 81 16 16 ALA HB H 1.361 0.02 1 82 17 17 TRP H H 7.811 0.02 1 83 17 17 TRP HA H 4.490 0.02 1 84 17 17 TRP HB2 H 3.263 0.02 2 85 17 17 TRP HB3 H 3.265 0.02 2 86 17 17 TRP HD1 H 7.248 0.02 1 87 17 17 TRP HE1 H 10.174 0.02 4 88 17 17 TRP HE3 H 7.532 0.02 4 89 17 17 TRP HZ2 H 7.471 0.02 4 90 17 17 TRP HZ3 H 7.124 0.02 4 91 17 17 TRP HH2 H 7.212 0.02 1 92 18 18 GLU H H 7.810 0.02 1 93 18 18 GLU HA H 4.046 0.02 1 94 18 18 GLU HB2 H 1.841 0.02 2 95 18 18 GLU HB3 H 1.890 0.02 2 96 18 18 GLU HG2 H 1.911 0.02 2 97 18 18 GLU HG3 H 1.959 0.02 2 98 19 19 ILE H H 7.907 0.02 1 99 19 19 ILE HA H 3.935 0.02 1 100 19 19 ILE HB H 1.834 0.02 1 101 19 19 ILE HG12 H 1.119 0.02 2 102 19 19 ILE HG2 H 0.848 0.02 1 103 19 19 ILE HD1 H 0.820 0.02 1 104 20 20 ARG H H 8.041 0.02 1 105 20 20 ARG HA H 4.135 0.02 1 106 20 20 ARG HB2 H 1.799 0.02 2 107 20 20 ARG HB3 H 1.758 0.02 2 108 20 20 ARG HG2 H 1.622 0.02 2 109 20 20 ARG HG3 H 1.551 0.02 2 110 20 20 ARG HD2 H 3.099 0.02 2 111 20 20 ARG HE H 7.210 0.02 1 112 21 21 ALA H H 8.045 0.02 1 113 21 21 ALA HA H 4.149 0.02 1 114 21 21 ALA HB H 1.330 0.02 1 115 22 22 LYS H H 8.114 0.02 1 116 22 22 LYS HA H 4.167 0.02 1 117 22 22 LYS HB2 H 1.750 0.02 2 118 22 22 LYS HB3 H 1.639 0.02 2 119 22 22 LYS HG2 H 1.329 0.02 2 120 22 22 LYS HD2 H 1.375 0.02 2 121 22 22 LYS HE2 H 2.955 0.02 2 122 23 23 LEU H H 8.005 0.02 1 123 23 23 LEU HA H 4.239 0.02 1 124 23 23 LEU HB2 H 1.663 0.02 2 125 23 23 LEU HB3 H 1.547 0.02 2 126 23 23 LEU HG H 1.374 0.02 1 127 23 23 LEU HD1 H 0.869 0.02 1 128 23 23 LEU HD2 H 0.823 0.02 1 129 24 24 LYS H H 8.010 0.02 1 130 24 24 LYS HA H 4.198 0.02 1 131 24 24 LYS HB2 H 1.804 0.02 2 132 24 24 LYS HB3 H 1.770 0.02 2 133 24 24 LYS HG2 H 1.395 0.02 2 134 24 24 LYS HD2 H 1.643 0.02 2 135 24 24 LYS HE2 H 2.939 0.02 2 136 25 25 GLU H H 8.104 0.02 1 137 25 25 GLU HA H 4.181 0.02 1 138 25 25 GLU HB2 H 1.865 0.02 2 139 25 25 GLU HB3 H 1.803 0.02 2 140 25 25 GLU HG2 H 2.112 0.02 2 141 26 26 TYR H H 8.086 0.02 1 142 26 26 TYR HA H 4.506 0.02 1 143 26 26 TYR HB2 H 2.992 0.02 2 144 26 26 TYR HB3 H 2.890 0.02 2 145 26 26 TYR HD1 H 7.063 0.02 3 146 26 26 TYR HE1 H 6.764 0.02 3 147 27 27 GLY H H 8.264 0.02 1 148 27 27 GLY HA2 H 3.902 0.02 2 149 27 27 GLY HA3 H 3.864 0.02 2 150 28 28 ARG H H 8.080 0.02 1 151 28 28 ARG HA H 4.336 0.02 1 152 28 28 ARG HB2 H 1.802 0.02 2 153 28 28 ARG HB3 H 1.738 0.02 2 154 28 28 ARG HG2 H 1.558 0.02 2 155 28 28 ARG HD2 H 3.134 0.02 2 156 28 28 ARG HE H 7.168 0.02 1 157 29 29 THR H H 8.053 0.02 1 158 29 29 THR HA H 4.265 0.02 1 159 29 29 THR HB H 4.132 0.02 1 160 29 29 THR HG2 H 1.102 0.02 1 161 30 30 PHE H H 8.154 0.02 1 162 30 30 PHE HA H 4.491 0.02 1 163 30 30 PHE HB2 H 3.062 0.02 2 164 30 30 PHE HB3 H 2.928 0.02 2 165 30 30 PHE HD1 H 7.105 0.02 3 166 30 30 PHE HE1 H 7.220 0.02 3 167 31 31 GLN H H 8.157 0.02 1 168 31 31 GLN HA H 4.181 0.02 1 169 31 31 GLN HB2 H 1.932 0.02 2 170 31 31 GLN HB3 H 1.874 0.02 2 171 31 31 GLN HG2 H 2.172 0.02 2 172 31 31 GLN HG3 H 2.111 0.02 2 173 31 31 GLN HE21 H 6.801 0.02 2 174 31 31 GLN HE22 H 7.399 0.02 2 175 32 32 TYR H H 8.146 0.02 1 176 32 32 TYR HA H 4.529 0.02 1 177 32 32 TYR HB2 H 2.980 0.02 2 178 32 32 TYR HB3 H 2.913 0.02 2 179 32 32 TYR HD2 H 7.077 0.02 3 180 32 32 TYR HE2 H 6.793 0.02 3 181 33 33 VAL H H 7.885 0.02 1 182 33 33 VAL HA H 3.949 0.02 1 183 33 33 VAL HB H 1.937 0.02 1 184 33 33 VAL HG2 H 0.831 0.02 1 185 34 34 LYS H H 8.189 0.02 1 186 34 34 LYS HA H 4.104 0.02 1 187 34 34 LYS HB2 H 1.608 0.02 2 188 34 34 LYS HG2 H 1.265 0.02 2 189 34 34 LYS HE2 H 2.862 0.02 2 190 34 34 LYS HE3 H 2.885 0.02 2 191 35 35 ASP H H 8.168 0.02 1 192 35 35 ASP HA H 4.528 0.02 1 193 35 35 ASP HB2 H 2.614 0.02 2 194 36 36 TRP H H 7.922 0.02 1 195 36 36 TRP HA H 4.591 0.02 1 196 36 36 TRP HB2 H 3.240 0.02 2 197 36 36 TRP HB3 H 3.213 0.02 2 198 36 36 TRP HD1 H 7.178 0.02 1 199 36 36 TRP HE1 H 10.092 0.02 4 200 36 36 TRP HE3 H 7.569 0.02 4 201 36 36 TRP HZ2 H 7.455 0.02 4 202 36 36 TRP HZ3 H 7.110 0.02 4 203 36 36 TRP HH2 H 7.195 0.02 1 204 37 37 ILE H H 7.779 0.02 1 205 37 37 ILE HA H 4.051 0.02 1 206 37 37 ILE HB H 1.708 0.02 1 207 37 37 ILE HG12 H 1.300 0.02 2 208 37 37 ILE HG13 H 1.005 0.02 2 209 37 37 ILE HG2 H 0.787 0.02 1 210 37 37 ILE HD1 H 0.764 0.02 1 211 38 38 SER H H 8.130 0.02 1 212 38 38 SER HA H 4.315 0.02 1 213 38 38 SER HB2 H 3.770 0.02 2 214 39 39 LYS H H 8.151 0.02 1 215 39 39 LYS HA H 4.563 0.02 1 216 39 39 LYS HB2 H 1.807 0.02 2 217 39 39 LYS HB3 H 1.687 0.02 2 218 39 39 LYS HG2 H 1.417 0.02 2 219 39 39 LYS HD2 H 1.653 0.02 2 220 39 39 LYS HE2 H 2.963 0.02 2 221 39 39 LYS HE3 H 2.938 0.02 2 222 40 40 PRO HA H 4.199 0.02 1 223 40 40 PRO HB2 H 2.180 0.02 2 224 40 40 PRO HB3 H 1.931 0.02 2 225 40 40 PRO HG2 H 1.878 0.02 2 226 40 40 PRO HD2 H 3.695 0.02 2 227 40 40 PRO HD3 H 3.578 0.02 2 stop_ loop_ _Atom_shift_assign_ID_ambiguity 87,88,89,90 199,200,201,202 stop_ save_