data_15438 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of IPI* ; _BMRB_accession_number 15438 _BMRB_flat_file_name bmr15438.str _Entry_type original _Submission_date 2007-08-17 _Accession_date 2007-08-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'T4 phage protein IPI*' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rifat Dalin . . 2 Wright Nathan T. . 3 Varney Kristen M. . 4 Weber David J. . 5 Black Lindsay W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 366 "13C chemical shifts" 221 "15N chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-26 update BMRB 'update entity name' 2008-06-26 original author 'original release' stop_ _Original_release_date 2007-08-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Restriction endonuclease inhibitor IPI* of bacteriophage T4: a novel structure for a dedicated target ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18037438 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rifat Dalin . . 2 Wright Nathan T. . 3 Varney Kristen M. . 4 Weber David J. . 5 Black Lindsay W. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 375 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 720 _Page_last 734 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name IP1* _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label IP1* $entity stop_ _System_molecular_weight 8050 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details monomer save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IP1* _Molecular_mass 8060.466 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; ATLTSEVIKANKGREGKPMI SLVDGEEIKGTVYLGDGWSA KKDGATIVISPAEETALFKA KHISAAHLKIIAKNLL ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 LEU 4 THR 5 SER 6 GLU 7 VAL 8 ILE 9 LYS 10 ALA 11 ASN 12 LYS 13 GLY 14 ARG 15 GLU 16 GLY 17 LYS 18 PRO 19 MET 20 ILE 21 SER 22 LEU 23 VAL 24 ASP 25 GLY 26 GLU 27 GLU 28 ILE 29 LYS 30 GLY 31 THR 32 VAL 33 TYR 34 LEU 35 GLY 36 ASP 37 GLY 38 TRP 39 SER 40 ALA 41 LYS 42 LYS 43 ASP 44 GLY 45 ALA 46 THR 47 ILE 48 VAL 49 ILE 50 SER 51 PRO 52 ALA 53 GLU 54 GLU 55 THR 56 ALA 57 LEU 58 PHE 59 LYS 60 ALA 61 LYS 62 HIS 63 ILE 64 SER 65 ALA 66 ALA 67 HIS 68 LEU 69 LYS 70 ILE 71 ILE 72 ALA 73 LYS 74 ASN 75 LEU 76 LEU 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 _Gene_mnemonic _Details $entity 'T4 phage' 10665 Viruses . 'T4-like viruses' 'Enterobacteria phage T4 sensu lato' ip1 'dispensable internal protein I' 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 'recombinant technology' . Escherichia coli BL21(DE3) pET15b 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 500 mM '[U-100% 13C; U-100% 15N]' 'sodium acetate' 20 mM 'natural abundance' D2O 10 % . H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _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 Bruker _Model DMX _Field_strength 600 _Details 'with cryoprobe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'with 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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_4D_15N-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 15N-13C NOESY' _Sample_label $sample_1 save_ save_4D_13C-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-13C NOESY' _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' 20 . mM pH 4.8 . pH pressure 1 . atm temperature 310 . 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 TSP C 13 'methyl protons' ppm 0 external indirect . . . 0.10132905 TSP H 1 'methyl protons' ppm 0 external direct . . . 1.0 TSP N 15 'methyl protons' ppm 0 external indirect . . . 0.25144953 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' '3D HNCACB' '3D CBCA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' 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 IP1* _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 ALA H H 8.14 0.05 1 2 1 1 ALA HA H 4.45 0.05 1 3 1 1 ALA HB H 1.41 0.05 1 4 1 1 ALA CA C 51.63 0.3 1 5 1 1 ALA CB C 19 0.3 1 6 1 1 ALA N N 125.29 0.1 1 7 2 2 THR H H 7.93 0.05 1 8 2 2 THR HA H 4.47 0.05 1 9 2 2 THR HB H 4.65 0.05 1 10 2 2 THR HG2 H 1.31 0.05 1 11 2 2 THR CA C 60.25 0.3 1 12 2 2 THR CB C 71.13 0.3 1 13 2 2 THR CG2 C 21.63 0.3 1 14 2 2 THR N N 111.88 0.1 1 15 3 3 LEU H H 8.84 0.05 1 16 3 3 LEU HA H 4.11 0.05 1 17 3 3 LEU HB2 H 1.6 0.05 1 18 3 3 LEU HB3 H 1.6 0.05 1 19 3 3 LEU HD1 H 0.79 0.05 1 20 3 3 LEU HD2 H 0.79 0.05 1 21 3 3 LEU HG H 1.5 0.05 1 22 3 3 LEU CA C 57.85 0.3 1 23 3 3 LEU CB C 41.12 0.3 1 24 3 3 LEU CD1 C 23.13 0.3 1 25 3 3 LEU CD2 C 25 0.3 1 26 3 3 LEU CG C 26.88 0.3 1 27 3 3 LEU N N 124.83 0.1 1 28 4 4 THR H H 8.03 0.05 1 29 4 4 THR HA H 3.57 0.05 1 30 4 4 THR HB H 3.8 0.05 1 31 4 4 THR HG2 H 1.31 0.05 1 32 4 4 THR CA C 67.11 0.3 1 33 4 4 THR CB C 68 0.3 1 34 4 4 THR CG2 C 20.7 0.3 1 35 4 4 THR N N 115.16 0.1 1 36 5 5 SER H H 7.92 0.05 1 37 5 5 SER HA H 4.05 0.05 1 38 5 5 SER HB2 H 4.05 0.05 1 39 5 5 SER HB3 H 4.05 0.05 1 40 5 5 SER CA C 61.56 0.3 1 41 5 5 SER CB C 62.34 0.3 1 42 5 5 SER N N 116.86 0.1 1 43 6 6 GLU H H 7.89 0.05 1 44 6 6 GLU HA H 4.11 0.05 1 45 6 6 GLU HB2 H 2.25 0.05 1 46 6 6 GLU HB3 H 2.25 0.05 1 47 6 6 GLU HG2 H 1.78 0.05 1 48 6 6 GLU HG3 H 1.78 0.05 1 49 6 6 GLU CA C 58.82 0.3 1 50 6 6 GLU CB C 29.33 0.3 1 51 6 6 GLU CG C 35.55 0.3 1 52 6 6 GLU N N 123.71 0.1 1 53 7 7 VAL H H 8.59 0.05 1 54 7 7 VAL HA H 3.54 0.05 1 55 7 7 VAL HB H 3 0.05 1 56 7 7 VAL HG1 H 1.19 0.05 1 57 7 7 VAL HG2 H 1 0.05 1 58 7 7 VAL CA C 67.22 0.3 1 59 7 7 VAL CB C 31.67 0.3 1 60 7 7 VAL CG1 C 23.5 0.3 1 61 7 7 VAL CG2 C 22 0.3 1 62 7 7 VAL N N 123.3 0.1 1 63 8 8 ILE H H 8.3 0.05 1 64 8 8 ILE HA H 3.74 0.05 1 65 8 8 ILE HB H 2.02 0.05 1 66 8 8 ILE HG12 H 1.31 0.05 1 67 8 8 ILE HG13 H 1.31 0.05 1 68 8 8 ILE HG2 H 0.8 0.05 1 69 8 8 ILE CA C 65.07 0.3 1 70 8 8 ILE CB C 37.92 0.3 1 71 8 8 ILE CD1 C 16 0.3 1 72 8 8 ILE CG2 C 13.78 0.3 1 73 8 8 ILE N N 121.72 0.1 1 74 9 9 LYS H H 7.86 0.05 1 75 9 9 LYS HA H 4.02 0.05 1 76 9 9 LYS HB2 H 1.34 0.05 1 77 9 9 LYS HB3 H 1.34 0.05 1 78 9 9 LYS HE2 H 3 0.05 1 79 9 9 LYS HE3 H 3 0.05 1 80 9 9 LYS HG2 H 1.71 0.05 1 81 9 9 LYS HG3 H 1.71 0.05 1 82 9 9 LYS CA C 59.6 0.3 1 83 9 9 LYS CB C 32.45 0.3 1 84 9 9 LYS CD C 29.02 0.3 1 85 9 9 LYS CE C 41.55 0.3 1 86 9 9 LYS N N 120.78 0.1 1 87 10 10 ALA H H 7.89 0.05 1 88 10 10 ALA HA H 4.11 0.05 1 89 10 10 ALA HB H 1.19 0.05 1 90 10 10 ALA CA C 53.74 0.3 1 91 10 10 ALA CB C 18.39 0.3 1 92 10 10 ALA N N 119.67 0.1 1 93 11 11 ASN H H 7.32 0.05 1 94 11 11 ASN HA H 3.88 0.05 1 95 11 11 ASN CA C 52.96 0.3 1 96 11 11 ASN CB C 38.31 0.3 1 97 11 11 ASN N N 113.05 0.1 1 98 12 12 LYS H H 6.89 0.05 1 99 12 12 LYS HA H 4.25 0.05 1 100 12 12 LYS HB2 H 1.62 0.05 1 101 12 12 LYS HB3 H 1.62 0.05 1 102 12 12 LYS HD2 H 1.71 0.05 1 103 12 12 LYS HD3 H 1.71 0.05 1 104 12 12 LYS HE2 H 2.9 0.05 1 105 12 12 LYS HE3 H 2.9 0.05 1 106 12 12 LYS HG2 H 1.51 0.05 1 107 12 12 LYS HG3 H 1.51 0.05 1 108 12 12 LYS CA C 58.04 0.3 1 109 12 12 LYS CB C 31.87 0.3 1 110 12 12 LYS CD C 28.67 0.3 1 111 12 12 LYS CE C 41.56 0.3 1 112 12 12 LYS CG C 23.75 0.3 1 113 12 12 LYS N N 122.07 0.1 1 114 13 13 GLY H H 9.54 0.05 1 115 13 13 GLY HA2 H 4.2 0.05 1 116 13 13 GLY HA3 H 4.2 0.05 1 117 13 13 GLY CA C 45.73 0.3 1 118 13 13 GLY N N 116.54 0.1 1 119 14 14 ARG H H 8.15 0.05 1 120 14 14 ARG HA H 4.25 0.05 1 121 14 14 ARG HB2 H 3.74 0.05 1 122 14 14 ARG HB3 H 3.74 0.05 1 123 14 14 ARG CA C 55.5 0.3 1 124 14 14 ARG CB C 28.15 0.3 1 125 14 14 ARG CG C 27.34 0.3 1 126 14 14 ARG N N 118.03 0.1 1 127 15 15 GLU H H 10.05 0.05 1 128 15 15 GLU HA H 3.85 0.05 1 129 15 15 GLU HB2 H 2 0.05 1 130 15 15 GLU HB3 H 2 0.05 1 131 15 15 GLU CA C 60.58 0.3 1 132 15 15 GLU CB C 27.37 0.3 1 133 15 15 GLU CG C 37.5 0.3 1 134 15 15 GLU N N 122.95 0.1 1 135 16 16 GLY H H 9.15 0.05 1 136 16 16 GLY HA2 H 3.74 0.05 1 137 16 16 GLY HA3 H 3.74 0.05 1 138 16 16 GLY CA C 45.54 0.3 1 139 16 16 GLY N N 111.33 0.1 1 140 17 17 LYS H H 8.8 0.05 1 141 17 17 LYS HA H 4.92 0.05 1 142 17 17 LYS HB2 H 1.81 0.05 1 143 17 17 LYS HB3 H 1.81 0.05 1 144 17 17 LYS HD2 H 1.61 0.05 1 145 17 17 LYS HD3 H 1.61 0.05 1 146 17 17 LYS HE2 H 3 0.05 1 147 17 17 LYS HE3 H 3 0.05 1 148 17 17 LYS HG2 H 1.31 0.05 1 149 17 17 LYS HG3 H 1.31 0.05 1 150 17 17 LYS CA C 53.55 0.3 1 151 17 17 LYS CB C 32.26 0.3 1 152 17 17 LYS CD C 29.13 0.3 1 153 17 17 LYS CE C 42 0.3 1 154 17 17 LYS CG C 25.38 0.3 1 155 17 17 LYS N N 122.54 0.1 1 156 18 18 PRO CA C 63.11 0.05 1 157 18 18 PRO HA H 3.13 0.05 1 158 18 18 PRO CB C 32.45 0.1 1 159 19 19 MET H H 8 0.05 1 160 19 19 MET HA H 4.35 0.05 1 161 19 19 MET HB2 H 2 0.05 1 162 19 19 MET HB3 H 2 0.05 1 163 19 19 MET HE H 1.61 0.05 1 164 19 19 MET HG2 H 2.19 0.05 1 165 19 19 MET HG3 H 2.19 0.05 1 166 19 19 MET CA C 55.5 0.3 1 167 19 19 MET CB C 34.8 0.3 1 168 19 19 MET CE C 17.87 0.3 1 169 19 19 MET CG C 31.25 0.3 1 170 19 19 MET N N 124.01 0.1 1 171 20 20 ILE H H 9.27 0.05 1 172 20 20 ILE HA H 4.29 0.05 1 173 20 20 ILE HB H 1.41 0.05 1 174 20 20 ILE HD1 H 1.51 0.05 1 175 20 20 ILE HG2 H 0.53 0.05 1 176 20 20 ILE CA C 58.43 0.3 1 177 20 20 ILE CB C 38.51 0.3 1 178 20 20 ILE CD1 C 18.62 0.3 1 179 20 20 ILE CG2 C 16.25 0.3 1 180 20 20 ILE N N 123.71 0.1 1 181 21 21 SER H H 8.18 0.05 1 182 21 21 SER HA H 4.45 0.05 1 183 21 21 SER HB2 H 3.94 0.05 1 184 21 21 SER HB3 H 3.94 0.05 1 185 21 21 SER CA C 56.67 0.3 1 186 21 21 SER CB C 64.1 0.3 1 187 21 21 SER N N 118.44 0.1 1 188 22 22 LEU H H 8.81 0.05 1 189 22 22 LEU HA H 4.15 0.05 1 190 22 22 LEU HB2 H 1.62 0.05 1 191 22 22 LEU HB3 H 1.62 0.05 1 192 22 22 LEU HD2 H 0.72 0.05 1 193 22 22 LEU HG H 1.71 0.05 1 194 22 22 LEU CA C 55.89 0.3 1 195 22 22 LEU CB C 41.24 0.3 1 196 22 22 LEU CD2 C 22.7 0.3 1 197 22 22 LEU CG C 25.51 0.3 1 198 22 22 LEU N N 128.46 0.1 1 199 23 23 VAL H H 8.13 0.05 1 200 23 23 VAL HA H 3.74 0.05 1 201 23 23 VAL HB H 1.92 0.05 1 202 23 23 VAL HG1 H 1.31 0.05 1 203 23 23 VAL HG2 H 1.31 0.05 1 204 23 23 VAL CA C 64.68 0.3 1 205 23 23 VAL CB C 31.87 0.3 1 206 23 23 VAL CG1 C 20.85 0.3 1 207 23 23 VAL CG2 C 17.22 0.3 1 208 23 23 VAL N N 118.97 0.1 1 209 24 24 ASP H H 7.1 0.05 1 210 24 24 ASP HA H 4.76 0.05 1 211 24 24 ASP HB2 H 2.37 0.05 1 212 24 24 ASP HB3 H 2.37 0.05 1 213 24 24 ASP CA C 52.38 0.3 1 214 24 24 ASP CB C 41.63 0.3 1 215 24 24 ASP N N 114.04 0.1 1 216 25 25 GLY H H 7.63 0.05 1 217 25 25 GLY HA2 H 4.02 0.05 1 218 25 25 GLY HA3 H 4.02 0.05 1 219 25 25 GLY CA C 46.13 0.3 1 220 25 25 GLY N N 108.83 0.1 1 221 26 26 GLU H H 7.78 0.05 1 222 26 26 GLU HA H 4.45 0.05 1 223 26 26 GLU HB2 H 2.09 0.05 1 224 26 26 GLU HB3 H 2.09 0.05 1 225 26 26 GLU HG2 H 2.22 0.05 1 226 26 26 GLU HG3 H 2.22 0.05 1 227 26 26 GLU CA C 54.53 0.3 1 228 26 26 GLU CB C 30.3 0.3 1 229 26 26 GLU CG C 34.65 0.3 1 230 26 26 GLU N N 119.38 0.1 1 231 27 27 GLU H H 8.61 0.05 1 232 27 27 GLU HA H 4.25 0.05 1 233 27 27 GLU HB2 H 1.81 0.05 1 234 27 27 GLU HB3 H 1.81 0.05 1 235 27 27 GLU HG2 H 2.37 0.05 1 236 27 27 GLU HG3 H 2.37 0.05 1 237 27 27 GLU CA C 56.67 0.3 1 238 27 27 GLU CB C 30.3 0.3 1 239 27 27 GLU CG C 36.29 0.3 1 240 27 27 GLU N N 121.19 0.1 1 241 28 28 ILE H H 8.85 0.05 1 242 28 28 ILE HA H 4.45 0.05 1 243 28 28 ILE HG12 H 1.51 0.05 1 244 28 28 ILE HG13 H 1.51 0.05 1 245 28 28 ILE CA C 60.58 0.3 1 246 28 28 ILE CD1 C 17.89 0.3 1 247 28 28 ILE CG1 C 26.55 0.3 1 248 28 28 ILE CG2 C 13.09 0.3 1 249 28 28 ILE N N 125.12 0.1 1 250 29 29 LYS H H 8.47 0.05 1 251 29 29 LYS HA H 4.11 0.05 1 252 29 29 LYS HB2 H 1.62 0.05 1 253 29 29 LYS HB3 H 1.62 0.05 1 254 29 29 LYS HD2 H 1.9 0.05 1 255 29 29 LYS HD3 H 1.9 0.05 1 256 29 29 LYS HE2 H 3 0.05 1 257 29 29 LYS HE3 H 3 0.05 1 258 29 29 LYS HG2 H 1.7 0.05 1 259 29 29 LYS HG3 H 1.7 0.05 1 260 29 29 LYS CA C 58.04 0.3 1 261 29 29 LYS CB C 31.87 0.3 1 262 29 29 LYS CD C 28.55 0.3 1 263 29 29 LYS CE C 41.68 0.3 1 264 29 29 LYS CG C 24.44 0.3 1 265 29 29 LYS N N 130.1 0.1 1 266 30 30 GLY H H 8.99 0.05 1 267 30 30 GLY HA2 H 3.85 0.05 1 268 30 30 GLY HA3 H 3.85 0.05 1 269 30 30 GLY CA C 44.95 0.3 1 270 30 30 GLY N N 111.76 0.1 1 271 31 31 THR H H 7.42 0.05 1 272 31 31 THR HA H 5.47 0.05 1 273 31 31 THR HB H 1.06 0.05 1 274 31 31 THR CA C 59.99 0.3 1 275 31 31 THR CB C 73.47 0.3 1 276 31 31 THR N N 107.71 0.1 1 277 32 32 VAL H H 8.75 0.05 1 278 32 32 VAL HA H 4.25 0.05 1 279 32 32 VAL HB H 1.71 0.05 1 280 32 32 VAL HG1 H 0.7 0.05 1 281 32 32 VAL CA C 60.19 0.3 1 282 32 32 VAL CB C 34.8 0.3 1 283 32 32 VAL CG1 C 20.82 0.3 1 284 32 32 VAL N N 117.44 0.1 1 285 33 33 TYR H H 9.45 0.05 1 286 33 33 TYR HA H 4.18 0.05 1 287 33 33 TYR HB2 H 2.44 0.05 1 288 33 33 TYR HB3 H 2.44 0.05 1 289 33 33 TYR CA C 58.63 0.3 1 290 33 33 TYR CB C 37.34 0.3 1 291 33 33 TYR N N 129.04 0.1 1 292 34 34 LEU H H 8.15 0.05 1 293 34 34 LEU HA H 4.35 0.05 1 294 34 34 LEU HB2 H 1.71 0.05 1 295 34 34 LEU HB3 H 1.71 0.05 1 296 34 34 LEU CA C 53.94 0.3 1 297 34 34 LEU CB C 41.24 0.3 1 298 34 34 LEU N N 126.35 0.1 1 299 36 36 ASP H H 9.15 0.05 1 300 36 36 ASP HA H 4.35 0.05 1 301 36 36 ASP HB2 H 3.16 0.05 1 302 36 36 ASP HB3 H 3.16 0.05 1 303 36 36 ASP CA C 55.77 0.3 1 304 36 36 ASP CB C 39.77 0.3 1 305 36 36 ASP N N 119.73 0.1 1 306 37 37 GLY H H 8.39 0.05 1 307 37 37 GLY HA2 H 3.47 0.05 1 308 37 37 GLY HA3 H 3.47 0.05 1 309 37 37 GLY CA C 45.15 0.3 1 310 37 37 GLY N N 103.95 0.1 1 311 38 38 TRP H H 7.83 0.05 1 312 38 38 TRP HA H 4.74 0.05 1 313 38 38 TRP HB2 H 2.62 0.05 1 314 38 38 TRP HB3 H 2.62 0.05 1 315 38 38 TRP CA C 57.06 0.3 1 316 38 38 TRP CB C 29.91 0.3 1 317 38 38 TRP N N 121.08 0.1 1 318 39 39 SER H H 8.88 0.05 1 319 39 39 SER HA H 4.86 0.05 1 320 39 39 SER HB2 H 3.6 0.05 1 321 39 39 SER HB3 H 3.6 0.05 1 322 39 39 SER CA C 57.06 0.3 1 323 39 39 SER CB C 67.42 0.3 1 324 39 39 SER N N 113.63 0.1 1 325 40 40 ALA H H 8.81 0.05 1 326 40 40 ALA HA H 4.05 0.05 1 327 40 40 ALA HB H 1.06 0.05 1 328 40 40 ALA CA C 49.06 0.3 1 329 40 40 ALA CB C 23.86 0.3 1 330 40 40 ALA N N 120.49 0.1 1 331 41 41 LYS H H 8.32 0.05 1 332 41 41 LYS HA H 4.86 0.05 1 333 41 41 LYS HB2 H 1.69 0.05 1 334 41 41 LYS HB3 H 1.69 0.05 1 335 41 41 LYS HD2 H 0.97 0.05 1 336 41 41 LYS HD3 H 0.97 0.05 1 337 41 41 LYS HE2 H 2.75 0.05 1 338 41 41 LYS HE3 H 2.75 0.05 1 339 41 41 LYS HG2 H 1.37 0.05 1 340 41 41 LYS HG3 H 1.37 0.05 1 341 41 41 LYS CA C 54.53 0.3 1 342 41 41 LYS CB C 36.16 0.3 1 343 41 41 LYS CD C 29.02 0.3 1 344 41 41 LYS CE C 41.68 0.3 1 345 41 41 LYS CG C 22.53 0.3 1 346 41 41 LYS N N 116.8 0.1 1 347 42 42 LYS H H 8.9 0.05 1 348 42 42 LYS HA H 4.74 0.05 1 349 42 42 LYS HB2 H 1.56 0.05 1 350 42 42 LYS HB3 H 1.56 0.05 1 351 42 42 LYS HD2 H 1.8 0.05 1 352 42 42 LYS HD3 H 1.8 0.05 1 353 42 42 LYS HE2 H 3 0.05 1 354 42 42 LYS HE3 H 3 0.05 1 355 42 42 LYS HG2 H 1.28 0.05 1 356 42 42 LYS HG3 H 1.28 0.05 1 357 42 42 LYS CA C 56.09 0.3 1 358 42 42 LYS CB C 34.01 0.3 1 359 42 42 LYS CD C 29.14 0.3 1 360 42 42 LYS CE C 41.56 0.3 1 361 42 42 LYS CG C 25.02 0.3 1 362 42 42 LYS N N 123.77 0.1 1 363 43 43 ASP H H 8.81 0.05 1 364 43 43 ASP HA H 4.86 0.05 1 365 43 43 ASP HB2 H 2 0.05 1 366 43 43 ASP HB3 H 2 0.05 1 367 43 43 ASP CA C 52.38 0.3 1 368 43 43 ASP CB C 41.44 0.3 1 369 43 43 ASP N N 127.52 0.1 1 370 44 44 GLY H H 8.72 0.05 1 371 44 44 GLY HA2 H 3.64 0.05 1 372 44 44 GLY HA3 H 3.64 0.05 1 373 44 44 GLY CA C 47.1 0.3 1 374 44 44 GLY N N 115.51 0.1 1 375 45 45 ALA H H 8.76 0.05 1 376 45 45 ALA HA H 4.56 0.05 1 377 45 45 ALA HB H 1.37 0.05 1 378 45 45 ALA CA C 51.79 0.3 1 379 45 45 ALA CB C 18.58 0.3 1 380 45 45 ALA N N 131.45 0.1 1 381 46 46 THR H H 7.96 0.05 1 382 46 46 THR HA H 3.95 0.05 1 383 46 46 THR HB H 4.15 0.05 1 384 46 46 THR HG2 H 1 0.05 1 385 46 46 THR CA C 61.56 0.3 1 386 46 46 THR CB C 70.93 0.3 1 387 46 46 THR CG2 C 21.76 0.3 1 388 46 46 THR N N 116.68 0.1 1 389 47 47 ILE H H 9.17 0.05 1 390 47 47 ILE HA H 4.35 0.05 1 391 47 47 ILE HB H 1.92 0.05 1 392 47 47 ILE HD1 H 0.59 0.05 1 393 47 47 ILE HG12 H 1.31 0.05 1 394 47 47 ILE HG13 H 1.31 0.05 1 395 47 47 ILE HG2 H 0.7 0.05 1 396 47 47 ILE CA C 58.43 0.3 1 397 47 47 ILE CB C 36.94 0.3 1 398 47 47 ILE CD1 C 17.09 0.3 1 399 47 47 ILE CG1 C 27.03 0.3 1 400 47 47 ILE CG2 C 16.75 0.3 1 401 47 47 ILE N N 126.11 0.1 1 402 48 48 VAL H H 8.76 0.05 1 403 48 48 VAL HA H 4.65 0.05 1 404 48 48 VAL HB H 1.74 0.05 1 405 48 48 VAL HG1 H 0.7 0.05 1 406 48 48 VAL HG2 H 0.7 0.05 1 407 48 48 VAL CA C 60.58 0.3 1 408 48 48 VAL CB C 32.45 0.3 1 409 48 48 VAL CG1 C 20 0.3 1 410 48 48 VAL N N 128.4 0.1 1 411 49 49 ILE H H 9.19 0.05 1 412 49 49 ILE HA H 4.92 0.05 1 413 49 49 ILE HB H 2.25 0.05 1 414 49 49 ILE HG2 H 0.56 0.05 1 415 49 49 ILE CA C 60.58 0.3 1 416 49 49 ILE CB C 39.68 0.3 1 417 49 49 ILE CG1 C 17.66 0.3 1 418 49 49 ILE CG2 C 14.61 0.3 1 419 49 49 ILE N N 132.15 0.1 1 420 50 50 SER H H 9.42 0.05 1 421 50 50 SER HA H 4.83 0.05 1 422 50 50 SER HB2 H 3.64 0.05 1 423 50 50 SER HB3 H 3.64 0.05 1 424 50 50 SER CA C 55.5 0.3 1 425 50 50 SER CB C 64.29 0.3 1 426 50 50 SER N N 122.01 0.1 1 427 51 51 PRO CA C 60.97 0.05 1 428 51 51 PRO CB C 31.28 0.1 1 429 52 52 ALA H H 8.02 0.05 1 430 52 52 ALA HA H 3.85 0.05 1 431 52 52 ALA HB H 1.34 0.05 1 432 52 52 ALA CA C 54.53 0.3 1 433 52 52 ALA CB C 18.58 0.3 1 434 52 52 ALA N N 124.42 0.1 1 435 53 53 GLU H H 6.96 0.05 1 436 53 53 GLU HA H 4.29 0.05 1 437 53 53 GLU HB2 H 2 0.05 1 438 53 53 GLU HB3 H 2 0.05 1 439 53 53 GLU HG2 H 1.81 0.05 1 440 53 53 GLU HG3 H 1.81 0.05 1 441 53 53 GLU CA C 54.53 0.3 1 442 53 53 GLU CB C 32.84 0.3 1 443 53 53 GLU CG C 36.41 0.3 1 444 53 53 GLU N N 110.88 0.1 1 445 54 54 GLU H H 8.6 0.05 1 446 54 54 GLU HA H 4.65 0.05 1 447 54 54 GLU HB2 H 2.03 0.05 1 448 54 54 GLU HB3 H 2.03 0.05 1 449 54 54 GLU HG2 H 2.5 0.05 1 450 54 54 GLU HG3 H 2.5 0.05 1 451 54 54 GLU CA C 56.48 0.3 1 452 54 54 GLU CB C 30.11 0.3 1 453 54 54 GLU CG C 37.58 0.3 1 454 54 54 GLU N N 124.3 0.1 1 455 55 55 THR H H 8.84 0.05 1 456 55 55 THR HA H 4.86 0.05 1 457 55 55 THR HB H 1.12 0.05 1 458 55 55 THR CA C 58.82 0.3 1 459 55 55 THR CB C 72.29 0.3 1 460 55 55 THR N N 116.56 0.1 1 461 56 56 ALA H H 8.5 0.05 1 462 56 56 ALA HA H 4.02 0.05 1 463 56 56 ALA HB H 1.34 0.05 1 464 56 56 ALA CA C 54.92 0.3 1 465 56 56 ALA CB C 18 0.3 1 466 56 56 ALA N N 121.13 0.1 1 467 57 57 LEU H H 7.5 0.05 1 468 57 57 LEU HA H 4.29 0.05 1 469 57 57 LEU HB2 H 1.31 0.05 1 470 57 57 LEU HB3 H 1.31 0.05 1 471 57 57 LEU HD1 H 0.68 0.05 1 472 57 57 LEU HD2 H 0.68 0.05 1 473 57 57 LEU HG H 1.06 0.05 1 474 57 57 LEU CA C 54.92 0.3 1 475 57 57 LEU CB C 43.2 0.3 1 476 57 57 LEU CD1 C 23.87 0.3 1 477 57 57 LEU CD2 C 22.58 0.3 1 478 57 57 LEU CG C 26.56 0.3 1 479 57 57 LEU N N 114.45 0.1 1 480 58 58 PHE H H 7.52 0.05 1 481 58 58 PHE HA H 5.27 0.05 1 482 58 58 PHE HB2 H 3.13 0.05 1 483 58 58 PHE HB3 H 3.13 0.05 1 484 58 58 PHE CA C 55.5 0.3 1 485 58 58 PHE CB C 39.29 0.3 1 486 58 58 PHE N N 120.96 0.1 1 487 59 59 LYS H H 8.13 0.05 1 488 59 59 LYS HA H 4.92 0.05 1 489 59 59 LYS HB2 H 1.75 0.05 1 490 59 59 LYS HB3 H 1.75 0.05 1 491 59 59 LYS HD2 H 1.71 0.05 1 492 59 59 LYS HD3 H 1.71 0.05 1 493 59 59 LYS HE2 H 2.94 0.05 1 494 59 59 LYS HE3 H 2.94 0.05 1 495 59 59 LYS HG2 H 1.44 0.05 1 496 59 59 LYS HG3 H 1.44 0.05 1 497 59 59 LYS CA C 53.35 0.3 1 498 59 59 LYS CB C 35.97 0.3 1 499 59 59 LYS CD C 28.42 0.3 1 500 59 59 LYS CE C 42.15 0.3 1 501 59 59 LYS CG C 24.32 0.3 1 502 59 59 LYS N N 121.54 0.1 1 503 60 60 ALA H H 8.98 0.05 1 504 60 60 ALA HA H 5.06 0.05 1 505 60 60 ALA HB H 1.37 0.05 1 506 60 60 ALA CA C 52.38 0.3 1 507 60 60 ALA CB C 18.78 0.3 1 508 60 60 ALA N N 123.24 0.1 1 509 61 61 LYS H H 9.36 0.05 1 510 61 61 LYS HA H 4.92 0.05 1 511 61 61 LYS HB2 H 1.81 0.05 1 512 61 61 LYS HB3 H 1.81 0.05 1 513 61 61 LYS HG2 H 2.9 0.05 1 514 61 61 LYS HG3 H 2.9 0.05 1 515 61 61 LYS CA C 54.53 0.3 1 516 61 61 LYS CB C 35.97 0.3 1 517 61 61 LYS CG C 29.88 0.3 1 518 61 61 LYS N N 120.43 0.1 1 519 63 63 ILE H H 8.92 0.05 1 520 63 63 ILE HA H 4.45 0.05 1 521 63 63 ILE HB H 1.72 0.05 1 522 63 63 ILE HD1 H 0.8 0.05 1 523 63 63 ILE HG2 H 0.9 0.05 1 524 63 63 ILE CA C 58.82 0.3 1 525 63 63 ILE CB C 41.63 0.3 1 526 63 63 ILE CD1 C 14.02 0.3 1 527 63 63 ILE CG2 C 16.48 0.3 1 528 63 63 ILE N N 121.78 0.1 1 529 64 64 SER H H 8.83 0.05 1 530 64 64 SER HA H 4.35 0.05 1 531 64 64 SER HB2 H 3.24 0.05 1 532 64 64 SER HB3 H 3.24 0.05 1 533 64 64 SER CA C 57.85 0.3 1 534 64 64 SER CB C 62.73 0.3 1 535 64 64 SER N N 123.65 0.1 1 536 65 65 ALA H H 8.68 0.05 1 537 65 65 ALA HA H 3.95 0.05 1 538 65 65 ALA HB H 1.22 0.05 1 539 65 65 ALA CA C 55.32 0.3 1 540 65 65 ALA CB C 17.81 0.3 1 541 65 65 ALA N N 130.28 0.1 1 542 66 66 ALA H H 8.35 0.05 1 543 66 66 ALA HA H 4.05 0.05 1 544 66 66 ALA HB H 1.25 0.05 1 545 66 66 ALA CA C 54.72 0.3 1 546 66 66 ALA CB C 17.81 0.3 1 547 66 66 ALA N N 120.37 0.1 1 548 67 67 HIS H H 7.47 0.05 1 549 67 67 HIS HA H 4.26 0.05 1 550 67 67 HIS HB2 H 3.09 0.05 1 551 67 67 HIS HB3 H 3.09 0.05 1 552 67 67 HIS CA C 57.06 0.3 1 553 67 67 HIS CB C 31.28 0.3 1 554 67 67 HIS N N 117.21 0.1 1 555 68 68 LEU H H 8 0.05 1 556 68 68 LEU HA H 3.93 0.05 1 557 68 68 LEU HB2 H 1.59 0.05 1 558 68 68 LEU HB3 H 1.59 0.05 1 559 68 68 LEU HD1 H 0.8 0.05 1 560 68 68 LEU HD2 H 0.75 0.05 1 561 68 68 LEU HG H 1.19 0.05 1 562 68 68 LEU CA C 57.85 0.3 1 563 68 68 LEU CB C 40.66 0.3 1 564 68 68 LEU CD1 C 23.88 0.3 1 565 68 68 LEU CD2 C 24.57 0.3 1 566 68 68 LEU CG C 28.67 0.3 1 567 68 68 LEU N N 119.02 0.1 1 568 69 69 LYS H H 8.25 0.05 1 569 69 69 LYS HA H 3.85 0.05 1 570 69 69 LYS HB2 H 1.94 0.05 1 571 69 69 LYS HB3 H 1.94 0.05 1 572 69 69 LYS HD2 H 1.71 0.05 1 573 69 69 LYS HD3 H 1.71 0.05 1 574 69 69 LYS HE2 H 3 0.05 1 575 69 69 LYS HE3 H 3 0.05 1 576 69 69 LYS HG2 H 1.56 0.05 1 577 69 69 LYS HG3 H 1.56 0.05 1 578 69 69 LYS CA C 59.99 0.3 1 579 69 69 LYS CB C 32.26 0.3 1 580 69 69 LYS CD C 29.02 0.3 1 581 69 69 LYS CE C 41.67 0.3 1 582 69 69 LYS CG C 25.39 0.3 1 583 69 69 LYS N N 119.9 0.1 1 584 70 70 ILE H H 7.13 0.05 1 585 70 70 ILE HA H 3.74 0.05 1 586 70 70 ILE HB H 1.92 0.05 1 587 70 70 ILE HG12 H 1.28 0.05 1 588 70 70 ILE HG13 H 1.28 0.05 1 589 70 70 ILE HG2 H 0.81 0.05 1 590 70 70 ILE CA C 64.68 0.3 1 591 70 70 ILE CB C 38.12 0.3 1 592 70 70 ILE CG1 C 18.81 0.3 1 593 70 70 ILE CG2 C 13 0.3 1 594 70 70 ILE N N 118.91 0.1 1 595 71 71 ILE H H 8.14 0.05 1 596 71 71 ILE HA H 3.34 0.05 1 597 71 71 ILE HB H 1.72 0.05 1 598 71 71 ILE HD1 H 0.6 0.05 1 599 71 71 ILE HG2 H 0.8 0.05 1 600 71 71 ILE CA C 65.85 0.3 1 601 71 71 ILE CB C 38.31 0.3 1 602 71 71 ILE CD1 C 13.79 0.3 1 603 71 71 ILE CG2 C 17.72 0.3 1 604 71 71 ILE N N 121.72 0.1 1 605 72 72 ALA H H 8.89 0.05 1 606 72 72 ALA HA H 3.95 0.05 1 607 72 72 ALA HB H 1.25 0.05 1 608 72 72 ALA CA C 54.53 0.3 1 609 72 72 ALA CB C 17.61 0.3 1 610 72 72 ALA N N 122.36 0.1 1 611 73 73 LYS H H 7.24 0.05 1 612 73 73 LYS HA H 4.25 0.05 1 613 73 73 LYS HB2 H 1.75 0.05 1 614 73 73 LYS HB3 H 1.75 0.05 1 615 73 73 LYS HD2 H 1.71 0.05 1 616 73 73 LYS HD3 H 1.71 0.05 1 617 73 73 LYS HE2 H 2.94 0.05 1 618 73 73 LYS HE3 H 2.94 0.05 1 619 73 73 LYS HG2 H 1.4 0.05 1 620 73 73 LYS HG3 H 1.4 0.05 1 621 73 73 LYS CA C 57.62 0.3 1 622 73 73 LYS CB C 32.84 0.3 1 623 73 73 LYS CD C 28.2 0.3 1 624 73 73 LYS CE C 41.68 0.3 1 625 73 73 LYS CG C 24.08 0.3 1 626 73 73 LYS N N 114.81 0.1 1 627 74 74 ASN H H 7.41 0.05 1 628 74 74 ASN HA H 4.96 0.05 1 629 74 74 ASN HB2 H 2.25 0.05 1 630 74 74 ASN HB3 H 2.25 0.05 1 631 74 74 ASN CA C 55 0.3 1 632 74 74 ASN CB C 42.61 0.3 1 633 74 74 ASN N N 113.46 0.1 1 634 75 75 LEU H H 8.5 0.05 1 635 75 75 LEU HA H 4.66 0.05 1 636 75 75 LEU HB2 H 1.51 0.05 1 637 75 75 LEU HB3 H 1.51 0.05 1 638 75 75 LEU HD1 H 0.8 0.05 1 639 75 75 LEU HD2 H 0.8 0.05 1 640 75 75 LEU HG H 1.37 0.05 1 641 75 75 LEU CA C 54.63 0.3 1 642 75 75 LEU CB C 44.56 0.3 1 643 75 75 LEU CD1 C 23.5 0.3 1 644 75 75 LEU CD2 C 23.5 0.3 1 645 75 75 LEU CG C 26.68 0.3 1 646 75 75 LEU N N 118.15 0.1 1 647 76 76 LEU H H 6.87 0.05 1 648 76 76 LEU HA H 4.2 0.05 1 649 76 76 LEU HB2 H 1.71 0.05 1 650 76 76 LEU HB3 H 1.71 0.05 1 651 76 76 LEU HD1 H 0.8 0.05 1 652 76 76 LEU HD2 H 0.8 0.05 1 653 76 76 LEU HG H 1.51 0.05 1 654 76 76 LEU CA C 55.75 0.3 1 655 76 76 LEU CB C 42.61 0.3 1 656 76 76 LEU CD1 C 23.5 0.3 1 657 76 76 LEU CD2 C 23.5 0.3 1 658 76 76 LEU CG C 26.88 0.3 1 659 76 76 LEU N N 123.36 0.1 1 stop_ save_