data_17816 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; lactococcin 972 ; _BMRB_accession_number 17816 _BMRB_flat_file_name bmr17816.str _Entry_type original _Submission_date 2011-07-29 _Accession_date 2011-07-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'lactococcin 972 (Lcn972) is a bacteriocin produced by Lactococcus lactis IPLA 972' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Turner David L. . 2 Lamosa Pedro . . 3 Martinez Beatriz . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 375 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-07-30 original author . stop_ _Original_release_date 2012-07-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and properties of lactococcin 972 from Lactococcus lactis' _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 Turner David L. . 2 Lamosa Pedro . . 3 Martinez Beatriz . . 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_ ####################################### # Cited references within the entry # ####################################### save_origin_citation _Saveframe_category citation _Citation_full . _Citation_title 'Lactococcin 972 : a homodimeric lactococcal bacteriocin whose primary target is not the plasma membrane' _Citation_status published _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 Martinez Beatriz . . 2 Suarez Juan E. . 3 Rodriguez Ana . . stop_ _Journal_abbreviation Microbiology _Journal_name_full . _Journal_volume 142 _Journal_issue 9 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 2393 _Page_last 2398 _Year 1996 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Lcn972 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Lcn972 $Lcn972 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_Lcn972 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Lcn972 _Molecular_mass 7392.028 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; EGTWQHGYGVSSAYSNYHHG SKTHSATVVNNNTGRQGKDT QRAGVWAKATVGRNLTEKAS FYYNFW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLU 2 2 GLY 3 3 THR 4 4 TRP 5 5 GLN 6 6 HIS 7 7 GLY 8 8 TYR 9 9 GLY 10 10 VAL 11 11 SER 12 12 SER 13 13 ALA 14 14 TYR 15 15 SER 16 16 ASN 17 17 TYR 18 18 HIS 19 19 HIS 20 20 GLY 21 21 SER 22 22 LYS 23 23 THR 24 24 HIS 25 25 SER 26 26 ALA 27 27 THR 28 28 VAL 29 29 VAL 30 30 ASN 31 31 ASN 32 32 ASN 33 33 THR 34 34 GLY 35 35 ARG 36 36 GLN 37 37 GLY 38 38 LYS 39 39 ASP 40 40 THR 41 41 GLN 42 42 ARG 43 43 ALA 44 44 GLY 45 45 VAL 46 46 TRP 47 47 ALA 48 48 LYS 49 49 ALA 50 50 THR 51 51 VAL 52 52 GLY 53 53 ARG 54 54 ASN 55 55 LEU 56 56 THR 57 57 GLU 58 58 LYS 59 59 ALA 60 60 SER 61 61 PHE 62 62 TYR 63 63 TYR 64 64 ASN 65 65 PHE 66 66 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LGN "Lactococcin 972" 100.00 66 100.00 100.00 6.83e-39 EMBL CAA05247 "lactococcin 972 [Lactococcus lactis subsp. lactis]" 100.00 91 100.00 100.00 1.02e-39 GB AAF64054 "lactococcin 972 [Lactococcus lactis subsp. lactis]" 100.00 91 100.00 100.00 1.02e-39 REF NP_862432 "lactococcin 972 [Lactococcus lactis subsp. lactis]" 100.00 91 100.00 100.00 1.02e-39 REF WP_011117133 "lactococcin 972 [Lactococcus lactis]" 100.00 91 100.00 100.00 1.02e-39 REF YP_009076498 "lactococcin 972 [Lactococcus lactis subsp. lactis]" 100.00 91 100.00 100.00 1.02e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $Lcn972 'Lactococcus lactis' 1358 Bacteria . Lactococcus lactis 'IPLA 972' 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 $Lcn972 'purified from the natural source' . Lactococcus lactis 'IPLA 972' . 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 $Lcn972 1.3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version 'INDYANA extended' loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_AVANCE_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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' 0.1 0.01 M pH 6.8 0.1 pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'H2O at 4.72 ppm' 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 H 1 protons ppm 4.72 internal direct . . . 1.0 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 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 Lcn972 _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 GLU HA H 3.575 0.006 1 2 1 1 GLU HB2 H 1.527 0.002 2 3 1 1 GLU HB3 H 1.600 0.006 2 4 1 1 GLU HG2 H 1.789 0.007 1 5 1 1 GLU HG3 H 1.763 0.007 1 6 2 2 GLY H H 6.833 0.008 1 7 2 2 GLY HA2 H 3.770 0.009 2 8 2 2 GLY HA3 H 3.478 0.008 2 9 3 3 THR H H 8.133 0.005 1 10 3 3 THR HA H 4.304 0.002 1 11 3 3 THR HB H 3.276 0.003 1 12 3 3 THR HG1 H 4.764 0.003 1 13 3 3 THR HG2 H 1.088 0.002 1 14 4 4 TRP H H 9.229 0.003 1 15 4 4 TRP HA H 6.006 0.008 1 16 4 4 TRP HB2 H 3.364 0.001 2 17 4 4 TRP HB3 H 2.401 0.005 2 18 4 4 TRP HD1 H 7.811 0.004 1 19 4 4 TRP HE1 H 9.929 0.005 1 20 4 4 TRP HE3 H 7.471 0.005 1 21 4 4 TRP HZ2 H 6.598 0.010 1 22 4 4 TRP HZ3 H 6.930 0.004 1 23 4 4 TRP HH2 H 6.616 0.009 1 24 5 5 GLN H H 9.617 0.004 1 25 5 5 GLN HA H 4.409 0.004 1 26 5 5 GLN HB2 H 1.882 0.005 1 27 5 5 GLN HB3 H 1.935 0.006 1 28 5 5 GLN HG2 H 2.101 0.005 1 29 5 5 GLN HG3 H 2.206 0.004 1 30 5 5 GLN HE21 H 7.396 0.006 1 31 5 5 GLN HE22 H 6.324 0.009 1 32 6 6 HIS H H 7.761 0.006 1 33 6 6 HIS HA H 4.326 0.004 1 34 6 6 HIS HB2 H 1.946 0.005 2 35 6 6 HIS HB3 H 1.946 0.005 2 36 6 6 HIS HD2 H 4.053 0.006 1 37 6 6 HIS HE1 H 7.205 0.011 1 38 7 7 GLY H H 6.454 0.004 1 39 7 7 GLY HA2 H 3.398 0.002 1 40 7 7 GLY HA3 H 2.854 0.007 1 41 8 8 TYR H H 8.437 0.004 1 42 8 8 TYR HA H 4.791 0.003 1 43 8 8 TYR HB2 H 2.528 0.004 2 44 8 8 TYR HB3 H 2.967 0.006 2 45 8 8 TYR HD1 H 6.923 0.003 3 46 8 8 TYR HD2 H 6.923 0.003 3 47 8 8 TYR HE1 H 6.629 0.006 3 48 8 8 TYR HE2 H 6.629 0.006 3 49 9 9 GLY H H 8.439 0.003 1 50 9 9 GLY HA2 H 4.511 0.007 2 51 9 9 GLY HA3 H 3.511 0.005 2 52 10 10 VAL H H 8.606 0.006 1 53 10 10 VAL HA H 3.672 0.003 1 54 10 10 VAL HB H 1.846 0.000 1 55 10 10 VAL HG1 H 0.817 0.002 1 56 10 10 VAL HG2 H 0.768 0.004 1 57 11 11 SER H H 6.613 0.010 1 58 11 11 SER HA H 4.798 0.005 1 59 11 11 SER HB2 H 2.920 0.008 2 60 11 11 SER HB3 H 2.576 0.008 2 61 12 12 SER H H 7.233 0.005 1 62 12 12 SER HA H 5.296 0.007 1 63 12 12 SER HB2 H 3.671 0.002 1 64 12 12 SER HB3 H 3.553 0.003 1 65 12 12 SER HG H 3.852 0.002 1 66 13 13 ALA H H 8.974 0.003 1 67 13 13 ALA HA H 4.922 0.005 1 68 13 13 ALA HB H 0.879 0.004 1 69 14 14 TYR H H 8.544 0.004 1 70 14 14 TYR HA H 5.678 0.004 1 71 14 14 TYR HB2 H 2.636 0.006 2 72 14 14 TYR HB3 H 2.861 0.003 2 73 14 14 TYR HD1 H 6.422 0.005 3 74 14 14 TYR HD2 H 6.422 0.005 3 75 14 14 TYR HE1 H 5.937 0.005 3 76 14 14 TYR HE2 H 5.937 0.005 3 77 15 15 SER H H 8.359 0.006 1 78 15 15 SER HA H 4.793 0.002 1 79 15 15 SER HB2 H 3.924 0.004 1 80 15 15 SER HB3 H 3.873 0.008 1 81 15 15 SER HG H 4.619 0.003 1 82 16 16 ASN H H 9.800 0.004 1 83 16 16 ASN HA H 6.311 0.004 1 84 16 16 ASN HB2 H 2.816 0.005 2 85 16 16 ASN HB3 H 2.945 0.007 2 86 16 16 ASN HD21 H 7.039 0.005 1 87 16 16 ASN HD22 H 6.086 0.003 1 88 17 17 TYR H H 10.422 0.004 1 89 17 17 TYR HA H 5.929 0.003 1 90 17 17 TYR HB2 H 2.735 0.005 2 91 17 17 TYR HB3 H 3.070 0.004 2 92 18 18 HIS H H 8.110 0.006 1 93 18 18 HIS HA H 2.994 0.004 1 94 18 18 HIS HB2 H 0.864 0.005 2 95 18 18 HIS HB3 H -0.387 0.003 2 96 18 18 HIS HD2 H 5.261 0.003 1 97 18 18 HIS HE1 H 6.934 0.004 1 98 19 19 HIS H H 3.970 0.004 1 99 19 19 HIS HA H 3.467 0.001 1 100 19 19 HIS HB2 H 1.641 0.005 1 101 19 19 HIS HB3 H 2.168 0.003 1 102 19 19 HIS HD1 H 11.973 0.007 1 103 19 19 HIS HD2 H 6.457 0.005 1 104 19 19 HIS HE1 H 7.378 0.003 1 105 20 20 GLY H H 8.897 0.002 1 106 20 20 GLY HA2 H 3.605 0.005 2 107 20 20 GLY HA3 H 3.270 0.006 2 108 21 21 SER H H 10.022 0.004 1 109 21 21 SER HA H 4.543 0.005 1 110 21 21 SER HB2 H 3.769 0.005 2 111 21 21 SER HB3 H 3.433 0.000 2 112 22 22 LYS H H 7.836 0.005 1 113 22 22 LYS HA H 4.504 0.003 1 114 22 22 LYS HB2 H 2.034 0.005 1 115 22 22 LYS HB3 H -0.373 0.003 1 116 22 22 LYS HG2 H 0.906 0.009 2 117 22 22 LYS HG3 H 0.659 0.008 2 118 22 22 LYS HD2 H 1.269 0.005 2 119 22 22 LYS HD3 H 0.552 0.003 2 120 22 22 LYS HE2 H 2.671 0.007 2 121 22 22 LYS HE3 H 2.549 0.004 2 122 23 23 THR H H 8.703 0.003 1 123 23 23 THR HA H 3.740 0.004 1 124 23 23 THR HB H 2.831 0.006 1 125 23 23 THR HG2 H 0.667 0.002 1 126 24 24 HIS H H 7.845 0.004 1 127 24 24 HIS HA H 4.623 0.005 1 128 24 24 HIS HB2 H 3.651 0.003 1 129 24 24 HIS HB3 H 2.829 0.005 1 130 24 24 HIS HD1 H 13.429 0.004 1 131 24 24 HIS HD2 H 6.827 0.002 1 132 24 24 HIS HE1 H 8.790 0.004 1 133 24 24 HIS HE2 H 12.454 0.003 1 134 25 25 SER H H 9.416 0.002 1 135 25 25 SER HA H 5.644 0.003 1 136 25 25 SER HB2 H 3.862 0.004 2 137 25 25 SER HB3 H 3.862 0.004 2 138 26 26 ALA H H 8.525 0.002 1 139 26 26 ALA HA H 4.911 0.006 1 140 26 26 ALA HB H 1.479 0.003 1 141 27 27 THR H H 7.875 0.004 1 142 27 27 THR HA H 5.178 0.005 1 143 27 27 THR HB H 3.549 0.001 1 144 27 27 THR HG2 H 0.909 0.003 1 145 28 28 VAL H H 9.204 0.004 1 146 28 28 VAL HA H 5.028 0.004 1 147 28 28 VAL HB H 1.691 0.004 1 148 28 28 VAL HG1 H 0.616 0.005 1 149 28 28 VAL HG2 H 0.309 0.003 1 150 29 29 VAL H H 8.491 0.003 1 151 29 29 VAL HA H 4.455 0.006 1 152 29 29 VAL HB H 1.619 0.004 1 153 29 29 VAL HG1 H 0.636 0.005 1 154 29 29 VAL HG2 H 0.516 0.003 1 155 30 30 ASN H H 8.783 0.003 1 156 30 30 ASN HA H 4.209 0.004 1 157 30 30 ASN HB2 H 3.031 0.004 2 158 30 30 ASN HB3 H 2.088 0.006 2 159 30 30 ASN HD21 H 7.779 0.008 1 160 30 30 ASN HD22 H 7.565 0.006 1 161 31 31 ASN H H 9.026 0.006 1 162 31 31 ASN HA H 4.120 0.005 1 163 31 31 ASN HB2 H 2.622 0.005 2 164 31 31 ASN HB3 H 2.254 0.004 2 165 31 31 ASN HD21 H 7.030 0.004 1 166 31 31 ASN HD22 H 6.482 0.007 1 167 32 32 ASN H H 8.558 0.004 1 168 32 32 ASN HA H 4.463 0.003 1 169 32 32 ASN HB2 H 2.688 0.006 2 170 32 32 ASN HB3 H 2.688 0.006 2 171 32 32 ASN HD21 H 8.193 0.003 1 172 32 32 ASN HD22 H 6.921 0.002 1 173 33 33 THR H H 7.642 0.003 1 174 33 33 THR HA H 4.111 0.002 1 175 33 33 THR HB H 4.133 0.007 1 176 33 33 THR HG1 H 5.134 0.004 1 177 33 33 THR HG2 H 0.945 0.007 1 178 34 34 GLY H H 8.240 0.004 1 179 34 34 GLY HA2 H 3.886 0.003 2 180 34 34 GLY HA3 H 3.477 0.000 2 181 35 35 ARG H H 7.388 0.002 1 182 35 35 ARG HA H 4.021 0.002 1 183 35 35 ARG HB2 H 1.381 0.007 1 184 35 35 ARG HB3 H 1.589 0.002 1 185 35 35 ARG HG2 H 1.470 0.007 2 186 35 35 ARG HD2 H 3.004 0.004 2 187 35 35 ARG HE H 7.114 0.006 1 188 36 36 GLN H H 8.588 0.002 1 189 36 36 GLN HA H 5.291 0.005 1 190 36 36 GLN HB2 H 1.724 0.000 2 191 36 36 GLN HB3 H 1.724 0.000 2 192 36 36 GLN HG2 H 1.898 0.002 2 193 36 36 GLN HG3 H 1.967 0.006 2 194 36 36 GLN HE21 H 7.230 0.004 1 195 36 36 GLN HE22 H 6.559 0.006 1 196 37 37 GLY H H 9.082 0.002 1 197 37 37 GLY HA2 H 4.534 0.005 1 198 37 37 GLY HA3 H 3.556 0.004 1 199 38 38 LYS H H 8.497 0.004 1 200 38 38 LYS HA H 5.313 0.004 1 201 38 38 LYS HB2 H 1.077 0.005 2 202 38 38 LYS HB3 H 1.526 0.003 2 203 38 38 LYS HG2 H 1.387 0.006 2 204 38 38 LYS HG3 H 1.290 0.002 2 205 38 38 LYS HE2 H 2.455 0.007 2 206 38 38 LYS HE3 H 2.520 0.008 2 207 39 39 ASP H H 8.586 0.006 1 208 39 39 ASP HA H 4.932 0.004 1 209 39 39 ASP HB2 H 2.269 0.003 2 210 39 39 ASP HB3 H 2.635 0.007 2 211 40 40 THR H H 7.728 0.002 1 212 40 40 THR HA H 4.804 0.003 1 213 40 40 THR HB H 3.644 0.004 1 214 40 40 THR HG2 H 0.960 0.004 1 215 41 41 GLN H H 8.593 0.002 1 216 41 41 GLN HA H 4.346 0.005 1 217 41 41 GLN HB2 H 0.617 0.005 1 218 41 41 GLN HB3 H 2.000 0.009 1 219 41 41 GLN HG2 H 2.591 0.004 2 220 41 41 GLN HG3 H 1.771 0.004 2 221 41 41 GLN HE21 H 8.689 0.002 1 222 41 41 GLN HE22 H 6.464 0.004 1 223 42 42 ARG H H 8.279 0.008 1 224 42 42 ARG HA H 3.887 0.005 1 225 42 42 ARG HB2 H 1.592 0.005 1 226 42 42 ARG HB3 H 1.427 0.018 1 227 42 42 ARG HG2 H 2.913 0.000 2 228 42 42 ARG HG3 H 1.400 0.007 2 229 42 42 ARG HD2 H 2.913 0.001 2 230 42 42 ARG HE H 7.091 0.006 1 231 43 43 ALA H H 8.329 0.004 1 232 43 43 ALA HA H 3.496 0.004 1 233 43 43 ALA HB H 0.691 0.002 1 234 44 44 GLY H H 8.765 0.005 1 235 44 44 GLY HA2 H 4.087 0.007 1 236 44 44 GLY HA3 H 3.194 0.004 1 237 45 45 VAL H H 7.418 0.004 1 238 45 45 VAL HA H 4.206 0.004 1 239 45 45 VAL HB H 1.969 0.003 1 240 45 45 VAL HG1 H 0.622 0.002 1 241 45 45 VAL HG2 H 0.854 0.005 1 242 46 46 TRP H H 9.323 0.001 1 243 46 46 TRP HA H 3.788 0.004 1 244 46 46 TRP HB2 H 2.946 0.006 1 245 46 46 TRP HB3 H 2.655 0.001 1 246 46 46 TRP HD1 H 7.306 0.002 1 247 46 46 TRP HE1 H 9.991 0.003 1 248 46 46 TRP HE3 H 7.076 0.004 1 249 46 46 TRP HZ2 H 7.031 0.002 1 250 46 46 TRP HZ3 H 6.732 0.006 1 251 46 46 TRP HH2 H 6.612 0.005 1 252 47 47 ALA H H 9.223 0.005 1 253 47 47 ALA HA H 4.925 0.005 1 254 47 47 ALA HB H 1.344 0.005 1 255 48 48 LYS H H 10.108 0.005 1 256 48 48 LYS HA H 5.144 0.005 1 257 48 48 LYS HB2 H 1.561 0.003 1 258 48 48 LYS HB3 H 1.420 0.008 1 259 48 48 LYS HG2 H 1.199 0.006 2 260 48 48 LYS HG3 H 0.863 0.003 2 261 48 48 LYS HD2 H 1.319 0.009 2 262 48 48 LYS HE2 H 2.370 0.006 2 263 48 48 LYS HE3 H 2.303 0.005 2 264 49 49 ALA H H 8.996 0.002 1 265 49 49 ALA HA H 4.760 0.005 1 266 49 49 ALA HB H 1.242 0.002 1 267 50 50 THR H H 8.396 0.003 1 268 50 50 THR HA H 5.216 0.002 1 269 50 50 THR HB H 3.671 0.003 1 270 50 50 THR HG2 H 0.956 0.003 1 271 51 51 VAL H H 8.493 0.002 1 272 51 51 VAL HA H 4.262 0.002 1 273 51 51 VAL HB H 1.684 0.004 1 274 51 51 VAL HG1 H 0.819 0.004 1 275 51 51 VAL HG2 H 0.470 0.002 1 276 52 52 GLY H H 8.162 0.004 1 277 52 52 GLY HA2 H 3.501 0.003 1 278 52 52 GLY HA3 H 4.114 0.005 1 279 53 53 ARG H H 7.390 0.004 1 280 53 53 ARG HA H 4.110 0.003 1 281 53 53 ARG HB2 H 1.682 0.005 2 282 53 53 ARG HB3 H 1.333 0.008 2 283 53 53 ARG HG2 H 1.185 0.005 2 284 53 53 ARG HG3 H 1.081 0.006 2 285 53 53 ARG HD2 H 2.919 0.009 2 286 53 53 ARG HD3 H 2.564 0.008 2 287 53 53 ARG HE H 7.050 0.012 1 288 54 54 ASN H H 8.246 0.006 1 289 54 54 ASN HA H 4.822 0.013 1 290 54 54 ASN HB2 H 2.575 0.005 2 291 54 54 ASN HB3 H 2.313 0.002 2 292 54 54 ASN HD21 H 7.477 0.004 1 293 54 54 ASN HD22 H 6.792 0.001 1 294 55 55 LEU H H 8.228 0.002 1 295 55 55 LEU HA H 3.722 0.004 1 296 55 55 LEU HB2 H 1.574 0.005 1 297 55 55 LEU HB3 H 1.341 0.002 1 298 55 55 LEU HG H 1.517 0.001 1 299 55 55 LEU HD1 H 0.713 0.003 1 300 56 56 THR H H 7.807 0.006 1 301 56 56 THR HA H 4.075 0.004 1 302 56 56 THR HB H 4.242 0.004 1 303 56 56 THR HG2 H 0.908 0.005 1 304 57 57 GLU H H 7.557 0.003 1 305 57 57 GLU HA H 4.012 0.004 1 306 57 57 GLU HB2 H 1.866 0.007 2 307 57 57 GLU HB3 H 1.866 0.007 2 308 57 57 GLU HG2 H 2.130 0.010 2 309 57 57 GLU HG3 H 2.130 0.010 2 310 58 58 LYS H H 8.213 0.003 1 311 58 58 LYS HA H 4.466 0.005 1 312 58 58 LYS HB2 H 1.702 0.003 1 313 58 58 LYS HB3 H 1.557 0.003 1 314 58 58 LYS HG2 H 1.310 0.005 2 315 58 58 LYS HG3 H 1.187 0.003 2 316 58 58 LYS HD2 H 1.136 0.017 2 317 58 58 LYS HD3 H 1.407 0.005 2 318 58 58 LYS HE2 H 2.715 0.006 2 319 59 59 ALA H H 8.326 0.003 1 320 59 59 ALA HA H 5.087 0.004 1 321 59 59 ALA HB H 0.308 0.003 1 322 60 60 SER H H 8.285 0.004 1 323 60 60 SER HA H 4.227 0.004 1 324 60 60 SER HB2 H 3.250 0.004 1 325 60 60 SER HB3 H 3.387 0.003 1 326 61 61 PHE H H 8.015 0.002 1 327 61 61 PHE HA H 4.718 0.012 1 328 61 61 PHE HB2 H 2.370 0.006 1 329 61 61 PHE HB3 H 2.662 0.004 1 330 61 61 PHE HD1 H 6.757 0.005 3 331 61 61 PHE HD2 H 6.757 0.005 3 332 61 61 PHE HE1 H 6.883 0.004 3 333 61 61 PHE HE2 H 6.883 0.004 3 334 61 61 PHE HZ H 5.625 0.006 1 335 62 62 TYR H H 9.044 0.004 1 336 62 62 TYR HA H 4.737 0.005 1 337 62 62 TYR HB2 H 2.236 0.002 1 338 62 62 TYR HB3 H 2.871 0.004 1 339 62 62 TYR HD1 H 6.571 0.005 3 340 62 62 TYR HD2 H 6.571 0.005 3 341 62 62 TYR HE1 H 6.329 0.005 3 342 62 62 TYR HE2 H 6.329 0.005 3 343 63 63 TYR H H 7.496 0.008 1 344 63 63 TYR HA H 4.901 0.007 1 345 63 63 TYR HB2 H 1.879 0.002 2 346 63 63 TYR HB3 H 1.582 0.005 2 347 63 63 TYR HD1 H 4.684 0.015 3 348 63 63 TYR HD2 H 4.684 0.015 3 349 63 63 TYR HE1 H 5.974 0.002 3 350 63 63 TYR HE2 H 5.974 0.002 3 351 64 64 ASN H H 8.298 0.002 1 352 64 64 ASN HA H 4.398 0.004 1 353 64 64 ASN HB2 H 2.503 0.005 2 354 64 64 ASN HB3 H 2.431 0.007 2 355 64 64 ASN HD21 H 7.146 0.003 1 356 64 64 ASN HD22 H 6.401 0.005 1 357 65 65 PHE H H 7.750 0.006 1 358 65 65 PHE HA H 4.853 0.005 1 359 65 65 PHE HB2 H 2.840 0.005 2 360 65 65 PHE HB3 H 2.455 0.005 2 361 65 65 PHE HD1 H 6.844 0.004 3 362 65 65 PHE HD2 H 6.844 0.000 3 363 65 65 PHE HE1 H 7.180 0.003 3 364 65 65 PHE HE2 H 7.180 0.007 3 365 65 65 PHE HZ H 7.125 0.005 1 366 66 66 TRP H H 7.755 0.004 1 367 66 66 TRP HA H 4.264 0.003 1 368 66 66 TRP HB2 H 2.839 0.006 1 369 66 66 TRP HB3 H 3.187 0.002 1 370 66 66 TRP HD1 H 6.842 0.004 1 371 66 66 TRP HE1 H 9.943 0.006 1 372 66 66 TRP HE3 H 6.695 0.007 1 373 66 66 TRP HZ2 H 6.929 0.005 1 374 66 66 TRP HZ3 H 6.568 0.012 1 375 66 66 TRP HH2 H 6.606 0.006 1 stop_ save_