data_17463

#######################
#  Entry information  #
#######################

save_entry_information
   _Saveframe_category      entry_information

   _Entry_title            
;
Structure of the soluble methane monooxygenase regulatory protein B
;
   _BMRB_accession_number   17463
   _BMRB_flat_file_name     bmr17463.str
   _Entry_type              original
   _Submission_date         2011-02-11
   _Accession_date          2011-02-11
   _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 Walters Kylie   J. . 
      2 Gassner George  T. . 
      3 Lippard Stephen J. . 
      4 Wagner  Gerhard .  . 

   stop_

   loop_
      _Saveframe_category_type
      _Saveframe_category_type_count

      chemical_rates 2 

   stop_

   loop_
      _Revision_date
      _Revision_keyword
      _Revision_author
      _Revision_detail

      2012-06-06 original author . 

   stop_

save_


#############################
#  Citation for this entry  #
#############################

save_entry_citation
   _Saveframe_category           entry_citation

   _Citation_full                .
   _Citation_title              'Structure of the soluble methane monooxygenase regulatory protein B'
   _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 Walters Kylie   J. . 
      2 Gassner George  T. . 
      3 Lippard Stephen J. . 
      4 Wagner  Gerhard .  . 

   stop_

   _Journal_abbreviation        'Proc. Natl. Acad. Sci. U.S.A.'
   _Journal_volume               96
   _Journal_issue                .
   _Journal_CSD                  .
   _Book_chapter_title           .
   _Book_volume                  .
   _Book_series                  .
   _Book_ISBN                    .
   _Conference_state_province    .
   _Conference_abstract_number   .
   _Page_first                   7877
   _Page_last                    7882
   _Year                         1999
   _Details                      .

save_


##################################
#  Molecular system description  #
##################################

save_assembly
   _Saveframe_category         molecular_system

   _Mol_system_name           'MMOB/MMOBHa/MMOBHb/MMOBHg complex'
   _Enzyme_commission_number   .

   loop_
      _Mol_system_component_name
      _Mol_label

      MMOB   $MMOB   
      MMOBHa $MMOBHa 
      MMOBHb $MMOBHb 
      MMOBHg $MMOBHg 

   stop_

   _System_molecular_weight    .
   _System_physical_state      native
   _System_oligomer_state      ?
   _System_paramagnetic        no
   _System_thiol_state         .
   _Database_query_date        .
   _Details                   'MMOBHa, MMOBHb and MMOBHg all one complex'

save_


    ########################
    #  Monomeric polymers  #
    ########################

save_MMOB
   _Saveframe_category                          monomeric_polymer

   _Mol_type                                    polymer
   _Mol_polymer_class                           protein
   _Name_common                                 MMOB
   _Molecular_mass                              .
   _Mol_thiol_state                            'not reported'
   _Details                                     .

   	##############################
   	#  Polymer residue sequence  #
   	##############################
   
      _Residue_count                               141
   _Mol_residue_sequence                       
;
MSVNSNAYDAGIMGLKGKDF
ADQFFADENQVVHESDTVVL
VLKKSDEINTFIEEILLTDY
KKNVNPTVNVEDRAGYWWIK
ANGKIEVDCDEISELLGRQF
NVYDFLVDVSSTIGRAYTLG
NKFTITSELMGLDRKLEDYH
A
;

   loop_
      _Residue_seq_code
      _Residue_label

        1 MET    2 SER    3 VAL    4 ASN    5 SER 
        6 ASN    7 ALA    8 TYR    9 ASP   10 ALA 
       11 GLY   12 ILE   13 MET   14 GLY   15 LEU 
       16 LYS   17 GLY   18 LYS   19 ASP   20 PHE 
       21 ALA   22 ASP   23 GLN   24 PHE   25 PHE 
       26 ALA   27 ASP   28 GLU   29 ASN   30 GLN 
       31 VAL   32 VAL   33 HIS   34 GLU   35 SER 
       36 ASP   37 THR   38 VAL   39 VAL   40 LEU 
       41 VAL   42 LEU   43 LYS   44 LYS   45 SER 
       46 ASP   47 GLU   48 ILE   49 ASN   50 THR 
       51 PHE   52 ILE   53 GLU   54 GLU   55 ILE 
       56 LEU   57 LEU   58 THR   59 ASP   60 TYR 
       61 LYS   62 LYS   63 ASN   64 VAL   65 ASN 
       66 PRO   67 THR   68 VAL   69 ASN   70 VAL 
       71 GLU   72 ASP   73 ARG   74 ALA   75 GLY 
       76 TYR   77 TRP   78 TRP   79 ILE   80 LYS 
       81 ALA   82 ASN   83 GLY   84 LYS   85 ILE 
       86 GLU   87 VAL   88 ASP   89 CYS   90 ASP 
       91 GLU   92 ILE   93 SER   94 GLU   95 LEU 
       96 LEU   97 GLY   98 ARG   99 GLN  100 PHE 
      101 ASN  102 VAL  103 TYR  104 ASP  105 PHE 
      106 LEU  107 VAL  108 ASP  109 VAL  110 SER 
      111 SER  112 THR  113 ILE  114 GLY  115 ARG 
      116 ALA  117 TYR  118 THR  119 LEU  120 GLY 
      121 ASN  122 LYS  123 PHE  124 THR  125 ILE 
      126 THR  127 SER  128 GLU  129 LEU  130 MET 
      131 GLY  132 LEU  133 ASP  134 ARG  135 LYS 
      136 LEU  137 GLU  138 ASP  139 TYR  140 HIS 
      141 ALA 

   stop_

   _Sequence_homology_query_date                .
   _Sequence_homology_query_revised_last_date   2015-08-12

   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

      BMRB         4431 "methane monooxygenase regulatory protein B"                                    100.00 141 100.00 100.00 2.80e-97 
      PDB  1CKV          "Structure Of The Soluble Methane Monooxygenase Regulatory Protein B"           100.00 141 100.00 100.00 2.80e-97 
      PDB  4GAM          "Complex Structure Of Methane Monooxygenase Hydroxylase And Regulatory Subunit" 100.00 141 100.00 100.00 2.80e-97 
      GB   AAF04158      "soluble methane monooxygenase regulatory protein B [Methylococcus capsulatus]" 100.00 141 100.00 100.00 2.80e-97 
      GB   AAU92726      "methane monooxygenase, B subunit [Methylococcus capsulatus str. Bath]"         100.00 141 100.00 100.00 2.80e-97 
      REF  WP_010960484  "methane monooxygenase regulatory protein B [Methylococcus capsulatus]"         100.00 141 100.00 100.00 2.80e-97 
      SP   P18797        "RecName: Full=Methane monooxygenase regulatory protein B"                      100.00 141 100.00 100.00 2.80e-97 

   stop_

save_


save_MMOBHa
   _Saveframe_category                          monomeric_polymer

   _Mol_type                                    polymer
   _Mol_polymer_class                           protein
   _Name_common                                 MMOBHa
   _Molecular_mass                              .
   _Mol_thiol_state                            'not reported'
   _Details                                     .
   _Residue_count                               512
   _Mol_residue_sequence                       
;
AANRAPTSVNAQEVHRWLQS
FNWDFKNNRTKYATKYKMAN
ETKEQFKLIAKEYARMEAVK
DERQFGSLQVALTRLNAGVR
VHPKWNETMKVVSNFLEVGE
YNAIAATGMLWDSAQAAEQK
NGYLAQVLDEIRHTHQCAYV
NYYFAKNGQDPAGHNDARRT
RTIGPLWKGMKRVFSDGFIS
GDAVECSLNLQLVGEACFTN
PLIVAVTEWAAANGDEITPT
VFLSIETDELRHMANGYQTV
VSIANDPASAKYLNTDLNNA
FWTQQKYFTPVLGMLFEYGS
KFKVEPWVKTWDRWVYEDWG
GIWIGRLGKYGVESPRSLKD
AKQDAYWAHHDLYLLAYALW
PTGFFRLALPDQEEMEWFEA
NYPGWYDHYGKIYEEWRARG
CEDPSSGFIPLMWFIENNHP
IYIDRVSQVPFCPSLAKGAS
TLRVHEYNGEMHTFSDQWGE
RMWLAEPERYECQNIFEQYE
GRELSEVIAELHGLRSDGKT
LIAQPHVRGDKLWTLDDIKR
LNCVFKNPVKAF
;

   loop_
      _Residue_seq_code
      _Residue_label

        1 ALA    2 ALA    3 ASN    4 ARG    5 ALA 
        6 PRO    7 THR    8 SER    9 VAL   10 ASN 
       11 ALA   12 GLN   13 GLU   14 VAL   15 HIS 
       16 ARG   17 TRP   18 LEU   19 GLN   20 SER 
       21 PHE   22 ASN   23 TRP   24 ASP   25 PHE 
       26 LYS   27 ASN   28 ASN   29 ARG   30 THR 
       31 LYS   32 TYR   33 ALA   34 THR   35 LYS 
       36 TYR   37 LYS   38 MET   39 ALA   40 ASN 
       41 GLU   42 THR   43 LYS   44 GLU   45 GLN 
       46 PHE   47 LYS   48 LEU   49 ILE   50 ALA 
       51 LYS   52 GLU   53 TYR   54 ALA   55 ARG 
       56 MET   57 GLU   58 ALA   59 VAL   60 LYS 
       61 ASP   62 GLU   63 ARG   64 GLN   65 PHE 
       66 GLY   67 SER   68 LEU   69 GLN   70 VAL 
       71 ALA   72 LEU   73 THR   74 ARG   75 LEU 
       76 ASN   77 ALA   78 GLY   79 VAL   80 ARG 
       81 VAL   82 HIS   83 PRO   84 LYS   85 TRP 
       86 ASN   87 GLU   88 THR   89 MET   90 LYS 
       91 VAL   92 VAL   93 SER   94 ASN   95 PHE 
       96 LEU   97 GLU   98 VAL   99 GLY  100 GLU 
      101 TYR  102 ASN  103 ALA  104 ILE  105 ALA 
      106 ALA  107 THR  108 GLY  109 MET  110 LEU 
      111 TRP  112 ASP  113 SER  114 ALA  115 GLN 
      116 ALA  117 ALA  118 GLU  119 GLN  120 LYS 
      121 ASN  122 GLY  123 TYR  124 LEU  125 ALA 
      126 GLN  127 VAL  128 LEU  129 ASP  130 GLU 
      131 ILE  132 ARG  133 HIS  134 THR  135 HIS 
      136 GLN  137 CYS  138 ALA  139 TYR  140 VAL 
      141 ASN  142 TYR  143 TYR  144 PHE  145 ALA 
      146 LYS  147 ASN  148 GLY  149 GLN  150 ASP 
      151 PRO  152 ALA  153 GLY  154 HIS  155 ASN 
      156 ASP  157 ALA  158 ARG  159 ARG  160 THR 
      161 ARG  162 THR  163 ILE  164 GLY  165 PRO 
      166 LEU  167 TRP  168 LYS  169 GLY  170 MET 
      171 LYS  172 ARG  173 VAL  174 PHE  175 SER 
      176 ASP  177 GLY  178 PHE  179 ILE  180 SER 
      181 GLY  182 ASP  183 ALA  184 VAL  185 GLU 
      186 CYS  187 SER  188 LEU  189 ASN  190 LEU 
      191 GLN  192 LEU  193 VAL  194 GLY  195 GLU 
      196 ALA  197 CYS  198 PHE  199 THR  200 ASN 
      201 PRO  202 LEU  203 ILE  204 VAL  205 ALA 
      206 VAL  207 THR  208 GLU  209 TRP  210 ALA 
      211 ALA  212 ALA  213 ASN  214 GLY  215 ASP 
      216 GLU  217 ILE  218 THR  219 PRO  220 THR 
      221 VAL  222 PHE  223 LEU  224 SER  225 ILE 
      226 GLU  227 THR  228 ASP  229 GLU  230 LEU 
      231 ARG  232 HIS  233 MET  234 ALA  235 ASN 
      236 GLY  237 TYR  238 GLN  239 THR  240 VAL 
      241 VAL  242 SER  243 ILE  244 ALA  245 ASN 
      246 ASP  247 PRO  248 ALA  249 SER  250 ALA 
      251 LYS  252 TYR  253 LEU  254 ASN  255 THR 
      256 ASP  257 LEU  258 ASN  259 ASN  260 ALA 
      261 PHE  262 TRP  263 THR  264 GLN  265 GLN 
      266 LYS  267 TYR  268 PHE  269 THR  270 PRO 
      271 VAL  272 LEU  273 GLY  274 MET  275 LEU 
      276 PHE  277 GLU  278 TYR  279 GLY  280 SER 
      281 LYS  282 PHE  283 LYS  284 VAL  285 GLU 
      286 PRO  287 TRP  288 VAL  289 LYS  290 THR 
      291 TRP  292 ASP  293 ARG  294 TRP  295 VAL 
      296 TYR  297 GLU  298 ASP  299 TRP  300 GLY 
      301 GLY  302 ILE  303 TRP  304 ILE  305 GLY 
      306 ARG  307 LEU  308 GLY  309 LYS  310 TYR 
      311 GLY  312 VAL  313 GLU  314 SER  315 PRO 
      316 ARG  317 SER  318 LEU  319 LYS  320 ASP 
      321 ALA  322 LYS  323 GLN  324 ASP  325 ALA 
      326 TYR  327 TRP  328 ALA  329 HIS  330 HIS 
      331 ASP  332 LEU  333 TYR  334 LEU  335 LEU 
      336 ALA  337 TYR  338 ALA  339 LEU  340 TRP 
      341 PRO  342 THR  343 GLY  344 PHE  345 PHE 
      346 ARG  347 LEU  348 ALA  349 LEU  350 PRO 
      351 ASP  352 GLN  353 GLU  354 GLU  355 MET 
      356 GLU  357 TRP  358 PHE  359 GLU  360 ALA 
      361 ASN  362 TYR  363 PRO  364 GLY  365 TRP 
      366 TYR  367 ASP  368 HIS  369 TYR  370 GLY 
      371 LYS  372 ILE  373 TYR  374 GLU  375 GLU 
      376 TRP  377 ARG  378 ALA  379 ARG  380 GLY 
      381 CYS  382 GLU  383 ASP  384 PRO  385 SER 
      386 SER  387 GLY  388 PHE  389 ILE  390 PRO 
      391 LEU  392 MET  393 TRP  394 PHE  395 ILE 
      396 GLU  397 ASN  398 ASN  399 HIS  400 PRO 
      401 ILE  402 TYR  403 ILE  404 ASP  405 ARG 
      406 VAL  407 SER  408 GLN  409 VAL  410 PRO 
      411 PHE  412 CYS  413 PRO  414 SER  415 LEU 
      416 ALA  417 LYS  418 GLY  419 ALA  420 SER 
      421 THR  422 LEU  423 ARG  424 VAL  425 HIS 
      426 GLU  427 TYR  428 ASN  429 GLY  430 GLU 
      431 MET  432 HIS  433 THR  434 PHE  435 SER 
      436 ASP  437 GLN  438 TRP  439 GLY  440 GLU 
      441 ARG  442 MET  443 TRP  444 LEU  445 ALA 
      446 GLU  447 PRO  448 GLU  449 ARG  450 TYR 
      451 GLU  452 CYS  453 GLN  454 ASN  455 ILE 
      456 PHE  457 GLU  458 GLN  459 TYR  460 GLU 
      461 GLY  462 ARG  463 GLU  464 LEU  465 SER 
      466 GLU  467 VAL  468 ILE  469 ALA  470 GLU 
      471 LEU  472 HIS  473 GLY  474 LEU  475 ARG 
      476 SER  477 ASP  478 GLY  479 LYS  480 THR 
      481 LEU  482 ILE  483 ALA  484 GLN  485 PRO 
      486 HIS  487 VAL  488 ARG  489 GLY  490 ASP 
      491 LYS  492 LEU  493 TRP  494 THR  495 LEU 
      496 ASP  497 ASP  498 ILE  499 LYS  500 ARG 
      501 LEU  502 ASN  503 CYS  504 VAL  505 PHE 
      506 LYS  507 ASN  508 PRO  509 VAL  510 LYS 
      511 ALA  512 PHE 

   stop_

   _Sequence_homology_query_date                .
   _Sequence_homology_query_revised_last_date   2015-01-30

   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 1FYZ         "Methane Monooxygenase Hydroxylase, Form Ii Reduced By Soaking"                                                                   100.00 527  99.80  99.80 0.00e+00 
      PDB 1FZ0         "Methane Monooxygenase Hydroxylase, Form Ii Mixed-Valent Grown Anaerobically"                                                     100.00 527  99.80  99.80 0.00e+00 
      PDB 1FZ1         "Methane Monooxygenase Hydroxylase, Form Iii Oxidized"                                                                            100.00 527  99.80  99.80 0.00e+00 
      PDB 1FZ2         "Methane Monooxygenase Hydroxylase, Form Ii Mixed-Valent Generated By Crystal Soaking"                                            100.00 527  99.80  99.80 0.00e+00 
      PDB 1FZ3         "Methane Monooxygenase Hydroxylase, Form Iii Soak At Ph 6.2 (0.1 M Pipes)"                                                        100.00 527  99.80  99.80 0.00e+00 
      PDB 1FZ4         "Methane Monooxygenase Hydroxylase, Form Iii Soaked At Ph 8.5 (0.1 M Tris)"                                                       100.00 527  99.80  99.80 0.00e+00 
      PDB 1FZ5         "Methane Monooxygenase Hydroxylase, Form Ii Crystallized Anaerobically From Reduced Enzyme"                                       100.00 527  99.80  99.80 0.00e+00 
      PDB 1FZ6         "Methane Monooxygenase Hydroxylase, Form Ii Soaked In 1 M Methanol"                                                               100.00 527  99.80  99.80 0.00e+00 
      PDB 1FZ7         "Methane Monooxygenase Hydroxylase, Form Iii Soaked In 0.9 M Ethanol"                                                             100.00 527  99.80  99.80 0.00e+00 
      PDB 1FZ8         "Methane Monooxygenase Hydroxylase, Form Ii Cocrystallized With Dibromomethane"                                                   100.00 527  99.80  99.80 0.00e+00 
      PDB 1FZ9         "Methane Monooxygenase Hydroxylase, Form Ii Cocrystallized With Iodoethane"                                                       100.00 527  99.80  99.80 0.00e+00 
      PDB 1FZH         "Methane Monooxygenase Hydroxylase, Form Ii Pressurized With Xenon Gas"                                                           100.00 527  99.80  99.80 0.00e+00 
      PDB 1FZI         "Methane Monooxygenase Hydroxylase, Form I Pressurized With Xenon Gas"                                                            100.00 527  99.80  99.80 0.00e+00 
      PDB 1MMO         "Crystal Structure Of A Bacterial Non-Haem Iron Hydroxylase That Catalyses The Biological Oxidation Of Methane"                   100.00 512 100.00 100.00 0.00e+00 
      PDB 1MTY         "Methane Monooxygenase Hydroxylase From Methylococcus Capsulatus (Bath)"                                                          100.00 512 100.00 100.00 0.00e+00 
      PDB 1XMF         "Structure Of Mn(Ii)-Soaked Apo Methane Monooxygenase Hydroxylase Crystals From M. Capsulatus (Bath)"                             100.00 527  99.80  99.80 0.00e+00 
      PDB 1XMG         "Crystal Structure Of Apo Methane Monooxygenase Hydroxylase From M. Capsulatus (Bath)"                                            100.00 527  99.80  99.80 0.00e+00 
      PDB 1XMH         "Structure Of Co(Ii) Reconstituted Methane Monooxygenase Hydroxylase From M. Capsulatus (Bath)"                                   100.00 527  99.80  99.80 0.00e+00 
      PDB 1XU3         "Soluble Methane Monooxygenase Hydroxylase-Soaked With Bromophenol"                                                               100.00 527  99.80  99.80 0.00e+00 
      PDB 1XU5         "Soluble Methane Monooxygenase Hydroxylase-phenol Soaked"                                                                         100.00 527  99.80  99.80 0.00e+00 
      PDB 1XVB         "Soluble Methane Monooxygenase Hydroxylase: 6-Bromohexanol Soaked Structure"                                                      100.00 527  99.80  99.80 0.00e+00 
      PDB 1XVC         "Soluble Methane Monooxygenase Hydroxylase: 8-Bromooctanol Soaked Structure"                                                      100.00 527  99.80  99.80 0.00e+00 
      PDB 1XVD         "Soluble Methane Monooxygenase Hydroxylase: 4-Fluorophenol Soaked Structure"                                                      100.00 527  99.80  99.80 0.00e+00 
      PDB 1XVE         "Soluble Methane Monooxygenase Hydroxylase: 3-bromo-3- Butenol Soaked Structure"                                                  100.00 527  99.80  99.80 0.00e+00 
      PDB 1XVF         "Soluble Methane Monooxygenase Hydroxylase: Chloropropanol Soaked Structure"                                                      100.00 527  99.80  99.80 0.00e+00 
      PDB 1XVG         "Soluble Methane Monooxygenase Hydroxylase: Bromoethanol Soaked Structure"                                                        100.00 527  99.80  99.80 0.00e+00 
      PDB 4GAM         "Complex Structure Of Methane Monooxygenase Hydroxylase And Regulatory Subunit"                                                   100.00 527  99.41  99.80 0.00e+00 
      GB  AAB62392     "methane monooxygenase component A alpha chain [Methylococcus capsulatus]"                                                        100.00 527  99.80  99.80 0.00e+00 
      GB  AAU92736     "methane monooxygenase, A subunit, alpha chain [Methylococcus capsulatus str. Bath]"                                              100.00 527  99.41  99.80 0.00e+00 
      GB  EAA20247     "hypothetical protein [Plasmodium yoelii yoelii]"                                                                                  81.64 419  99.28  99.76 0.00e+00 
      REF WP_010960482 "methane monooxygenase [Methylococcus capsulatus]"                                                                                100.00 527  99.41  99.80 0.00e+00 
      REF XP_728682    "hypothetical protein [Plasmodium yoelii yoelii 17XNL]"                                                                            81.64 419  99.28  99.76 0.00e+00 
      REF YP_113659    "methane monooxygenase subunit A, alpha chain [Methylococcus capsulatus str. Bath]"                                               100.00 527  99.41  99.80 0.00e+00 
      SP  P22869       "RecName: Full=Methane monooxygenase component A alpha chain; AltName: Full=Methane hydroxylase [Methylococcus capsulatus str. B" 100.00 527  99.41  99.80 0.00e+00 

   stop_

save_


save_MMOBHb
   _Saveframe_category                          monomeric_polymer

   _Mol_type                                    polymer
   _Mol_polymer_class                           protein
   _Name_common                                 MMOBHb
   _Molecular_mass                              .
   _Mol_thiol_state                            'not reported'
   _Details                                     .
   _Residue_count                               384
   _Mol_residue_sequence                       
;
ERRRGLTDPEMAAVILKALP
EAPLDGNNKMGYFVTPRWKR
LTEYEALTVYAQPNADWIAG
GLDWGDWTQKFHGGRPSWGN
ETTELRTVDWFKHRDPLRRW
HAPYVKDKAEEWRYTDRFLQ
GYSADGQIRAMNPTWRTSSC
NRYWGAFLFNEYGLFNAHSQ
GAREALSDVTRVSLAFWGFD
KIDIAQMIQLERGFLAKIVP
GFDESTAVPKAEWTNGEVYK
SARLAVEGLWQEVFDWNESA
FSVHAVYDALFGQFVRREFF
QRLAPRFGDNLTPFFINQAQ
TYFQIAKQGVQDLYYNCLGD
DPEFSDYNRTVMRNWTGKWL
EPTIAALRDFMGLFAKLPAG
TTDKEEITASLYRVVDDWIE
DYASAIDFKADRDQIVKAVL
AGLK
;

   loop_
      _Residue_seq_code
      _Residue_label

        1 GLU    2 ARG    3 ARG    4 ARG    5 GLY 
        6 LEU    7 THR    8 ASP    9 PRO   10 GLU 
       11 MET   12 ALA   13 ALA   14 VAL   15 ILE 
       16 LEU   17 LYS   18 ALA   19 LEU   20 PRO 
       21 GLU   22 ALA   23 PRO   24 LEU   25 ASP 
       26 GLY   27 ASN   28 ASN   29 LYS   30 MET 
       31 GLY   32 TYR   33 PHE   34 VAL   35 THR 
       36 PRO   37 ARG   38 TRP   39 LYS   40 ARG 
       41 LEU   42 THR   43 GLU   44 TYR   45 GLU 
       46 ALA   47 LEU   48 THR   49 VAL   50 TYR 
       51 ALA   52 GLN   53 PRO   54 ASN   55 ALA 
       56 ASP   57 TRP   58 ILE   59 ALA   60 GLY 
       61 GLY   62 LEU   63 ASP   64 TRP   65 GLY 
       66 ASP   67 TRP   68 THR   69 GLN   70 LYS 
       71 PHE   72 HIS   73 GLY   74 GLY   75 ARG 
       76 PRO   77 SER   78 TRP   79 GLY   80 ASN 
       81 GLU   82 THR   83 THR   84 GLU   85 LEU 
       86 ARG   87 THR   88 VAL   89 ASP   90 TRP 
       91 PHE   92 LYS   93 HIS   94 ARG   95 ASP 
       96 PRO   97 LEU   98 ARG   99 ARG  100 TRP 
      101 HIS  102 ALA  103 PRO  104 TYR  105 VAL 
      106 LYS  107 ASP  108 LYS  109 ALA  110 GLU 
      111 GLU  112 TRP  113 ARG  114 TYR  115 THR 
      116 ASP  117 ARG  118 PHE  119 LEU  120 GLN 
      121 GLY  122 TYR  123 SER  124 ALA  125 ASP 
      126 GLY  127 GLN  128 ILE  129 ARG  130 ALA 
      131 MET  132 ASN  133 PRO  134 THR  135 TRP 
      136 ARG  137 THR  138 SER  139 SER  140 CYS 
      141 ASN  142 ARG  143 TYR  144 TRP  145 GLY 
      146 ALA  147 PHE  148 LEU  149 PHE  150 ASN 
      151 GLU  152 TYR  153 GLY  154 LEU  155 PHE 
      156 ASN  157 ALA  158 HIS  159 SER  160 GLN 
      161 GLY  162 ALA  163 ARG  164 GLU  165 ALA 
      166 LEU  167 SER  168 ASP  169 VAL  170 THR 
      171 ARG  172 VAL  173 SER  174 LEU  175 ALA 
      176 PHE  177 TRP  178 GLY  179 PHE  180 ASP 
      181 LYS  182 ILE  183 ASP  184 ILE  185 ALA 
      186 GLN  187 MET  188 ILE  189 GLN  190 LEU 
      191 GLU  192 ARG  193 GLY  194 PHE  195 LEU 
      196 ALA  197 LYS  198 ILE  199 VAL  200 PRO 
      201 GLY  202 PHE  203 ASP  204 GLU  205 SER 
      206 THR  207 ALA  208 VAL  209 PRO  210 LYS 
      211 ALA  212 GLU  213 TRP  214 THR  215 ASN 
      216 GLY  217 GLU  218 VAL  219 TYR  220 LYS 
      221 SER  222 ALA  223 ARG  224 LEU  225 ALA 
      226 VAL  227 GLU  228 GLY  229 LEU  230 TRP 
      231 GLN  232 GLU  233 VAL  234 PHE  235 ASP 
      236 TRP  237 ASN  238 GLU  239 SER  240 ALA 
      241 PHE  242 SER  243 VAL  244 HIS  245 ALA 
      246 VAL  247 TYR  248 ASP  249 ALA  250 LEU 
      251 PHE  252 GLY  253 GLN  254 PHE  255 VAL 
      256 ARG  257 ARG  258 GLU  259 PHE  260 PHE 
      261 GLN  262 ARG  263 LEU  264 ALA  265 PRO 
      266 ARG  267 PHE  268 GLY  269 ASP  270 ASN 
      271 LEU  272 THR  273 PRO  274 PHE  275 PHE 
      276 ILE  277 ASN  278 GLN  279 ALA  280 GLN 
      281 THR  282 TYR  283 PHE  284 GLN  285 ILE 
      286 ALA  287 LYS  288 GLN  289 GLY  290 VAL 
      291 GLN  292 ASP  293 LEU  294 TYR  295 TYR 
      296 ASN  297 CYS  298 LEU  299 GLY  300 ASP 
      301 ASP  302 PRO  303 GLU  304 PHE  305 SER 
      306 ASP  307 TYR  308 ASN  309 ARG  310 THR 
      311 VAL  312 MET  313 ARG  314 ASN  315 TRP 
      316 THR  317 GLY  318 LYS  319 TRP  320 LEU 
      321 GLU  322 PRO  323 THR  324 ILE  325 ALA 
      326 ALA  327 LEU  328 ARG  329 ASP  330 PHE 
      331 MET  332 GLY  333 LEU  334 PHE  335 ALA 
      336 LYS  337 LEU  338 PRO  339 ALA  340 GLY 
      341 THR  342 THR  343 ASP  344 LYS  345 GLU 
      346 GLU  347 ILE  348 THR  349 ALA  350 SER 
      351 LEU  352 TYR  353 ARG  354 VAL  355 VAL 
      356 ASP  357 ASP  358 TRP  359 ILE  360 GLU 
      361 ASP  362 TYR  363 ALA  364 SER  365 ALA 
      366 ILE  367 ASP  368 PHE  369 LYS  370 ALA 
      371 ASP  372 ARG  373 ASP  374 GLN  375 ILE 
      376 VAL  377 LYS  378 ALA  379 VAL  380 LEU 
      381 ALA  382 GLY  383 LEU  384 LYS 

   stop_

   _Sequence_homology_query_date                .
   _Sequence_homology_query_revised_last_date   2015-01-30

   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 1FYZ         "Methane Monooxygenase Hydroxylase, Form Ii Reduced By Soaking"                                                                   100.00 389  98.70  98.70 0.00e+00 
      PDB 1FZ0         "Methane Monooxygenase Hydroxylase, Form Ii Mixed-Valent Grown Anaerobically"                                                     100.00 389  98.70  98.70 0.00e+00 
      PDB 1FZ1         "Methane Monooxygenase Hydroxylase, Form Iii Oxidized"                                                                            100.00 389  98.70  98.70 0.00e+00 
      PDB 1FZ2         "Methane Monooxygenase Hydroxylase, Form Ii Mixed-Valent Generated By Crystal Soaking"                                            100.00 389  98.70  98.70 0.00e+00 
      PDB 1FZ3         "Methane Monooxygenase Hydroxylase, Form Iii Soak At Ph 6.2 (0.1 M Pipes)"                                                        100.00 389  98.70  98.70 0.00e+00 
      PDB 1FZ4         "Methane Monooxygenase Hydroxylase, Form Iii Soaked At Ph 8.5 (0.1 M Tris)"                                                       100.00 389  98.70  98.70 0.00e+00 
      PDB 1FZ5         "Methane Monooxygenase Hydroxylase, Form Ii Crystallized Anaerobically From Reduced Enzyme"                                       100.00 389  98.70  98.70 0.00e+00 
      PDB 1FZ6         "Methane Monooxygenase Hydroxylase, Form Ii Soaked In 1 M Methanol"                                                               100.00 389  98.70  98.70 0.00e+00 
      PDB 1FZ7         "Methane Monooxygenase Hydroxylase, Form Iii Soaked In 0.9 M Ethanol"                                                             100.00 389  98.70  98.70 0.00e+00 
      PDB 1FZ8         "Methane Monooxygenase Hydroxylase, Form Ii Cocrystallized With Dibromomethane"                                                   100.00 389  98.70  98.70 0.00e+00 
      PDB 1FZ9         "Methane Monooxygenase Hydroxylase, Form Ii Cocrystallized With Iodoethane"                                                       100.00 389  98.70  98.70 0.00e+00 
      PDB 1FZH         "Methane Monooxygenase Hydroxylase, Form Ii Pressurized With Xenon Gas"                                                           100.00 389  98.70  98.70 0.00e+00 
      PDB 1FZI         "Methane Monooxygenase Hydroxylase, Form I Pressurized With Xenon Gas"                                                            100.00 389  98.70  98.70 0.00e+00 
      PDB 1MMO         "Crystal Structure Of A Bacterial Non-Haem Iron Hydroxylase That Catalyses The Biological Oxidation Of Methane"                   100.00 384 100.00 100.00 0.00e+00 
      PDB 1MTY         "Methane Monooxygenase Hydroxylase From Methylococcus Capsulatus (Bath)"                                                          100.00 384  98.70  98.70 0.00e+00 
      PDB 1XMF         "Structure Of Mn(Ii)-Soaked Apo Methane Monooxygenase Hydroxylase Crystals From M. Capsulatus (Bath)"                             100.00 388  98.44  98.44 0.00e+00 
      PDB 1XMG         "Crystal Structure Of Apo Methane Monooxygenase Hydroxylase From M. Capsulatus (Bath)"                                            100.00 388  98.44  98.44 0.00e+00 
      PDB 1XMH         "Structure Of Co(Ii) Reconstituted Methane Monooxygenase Hydroxylase From M. Capsulatus (Bath)"                                   100.00 388  98.44  98.44 0.00e+00 
      PDB 1XU3         "Soluble Methane Monooxygenase Hydroxylase-Soaked With Bromophenol"                                                               100.00 389  98.70  98.70 0.00e+00 
      PDB 1XU5         "Soluble Methane Monooxygenase Hydroxylase-phenol Soaked"                                                                         100.00 389  98.70  98.70 0.00e+00 
      PDB 1XVB         "Soluble Methane Monooxygenase Hydroxylase: 6-Bromohexanol Soaked Structure"                                                      100.00 389  98.70  98.70 0.00e+00 
      PDB 1XVC         "Soluble Methane Monooxygenase Hydroxylase: 8-Bromooctanol Soaked Structure"                                                      100.00 389  98.70  98.70 0.00e+00 
      PDB 1XVD         "Soluble Methane Monooxygenase Hydroxylase: 4-Fluorophenol Soaked Structure"                                                      100.00 389  98.70  98.70 0.00e+00 
      PDB 1XVE         "Soluble Methane Monooxygenase Hydroxylase: 3-bromo-3- Butenol Soaked Structure"                                                  100.00 389  98.70  98.70 0.00e+00 
      PDB 1XVF         "Soluble Methane Monooxygenase Hydroxylase: Chloropropanol Soaked Structure"                                                      100.00 389  98.70  98.70 0.00e+00 
      PDB 1XVG         "Soluble Methane Monooxygenase Hydroxylase: Bromoethanol Soaked Structure"                                                        100.00 389  98.70  98.70 0.00e+00 
      PDB 4GAM         "Complex Structure Of Methane Monooxygenase Hydroxylase And Regulatory Subunit"                                                   100.00 389  98.70  98.70 0.00e+00 
      GB  AAB62393     "methane monooxygenase A beta chain [Methylococcus capsulatus]"                                                                   100.00 389  98.96  98.96 0.00e+00 
      GB  AAU92727     "methane monooxygenase, A subunit, beta chain [Methylococcus capsulatus str. Bath]"                                               100.00 389  98.70  98.70 0.00e+00 
      GB  EAA20248     "methane monooxygenase component a beta chain [Plasmodium yoelii yoelii]"                                                         100.00 389  98.18  98.18 0.00e+00 
      REF WP_010960483 "methane monooxygenase [Methylococcus capsulatus]"                                                                                100.00 389  98.70  98.70 0.00e+00 
      REF XP_728683    "methane monooxygenase component a subunit beta [Plasmodium yoelii yoelii 17XNL]"                                                 100.00 389  98.18  98.18 0.00e+00 
      REF YP_113660    "methane monooxygenase subunit A, beta chain [Methylococcus capsulatus str. Bath]"                                                100.00 389  98.70  98.70 0.00e+00 
      SP  P18798       "RecName: Full=Methane monooxygenase component A beta chain; AltName: Full=Methane hydroxylase [Methylococcus capsulatus str. Ba" 100.00 389  98.70  98.70 0.00e+00 

   stop_

save_


save_MMOBHg
   _Saveframe_category                          monomeric_polymer

   _Mol_type                                    polymer
   _Mol_polymer_class                           protein
   _Name_common                                 MMOBHg
   _Molecular_mass                              .
   _Mol_thiol_state                            'not reported'
   _Details                                     .
   _Residue_count                               162
   _Mol_residue_sequence                       
;
LGIHSNDTRDAWVNKIAHVN
TLEKAAEMLKQFRMDHTTPF
RNSYELDNDYLWIEAKLEEK
VAVLKARAFNEVDFRHKTAF
GEDAKSVLDGTVAKMNAAKD
KWEAEKIHIGFRQAYKPPIM
PVNYFLDGERQLGTRLMELR
NLNYYDTPLEELRKQRGVRV
VH
;

   loop_
      _Residue_seq_code
      _Residue_label

        1 LEU    2 GLY    3 ILE    4 HIS    5 SER 
        6 ASN    7 ASP    8 THR    9 ARG   10 ASP 
       11 ALA   12 TRP   13 VAL   14 ASN   15 LYS 
       16 ILE   17 ALA   18 HIS   19 VAL   20 ASN 
       21 THR   22 LEU   23 GLU   24 LYS   25 ALA 
       26 ALA   27 GLU   28 MET   29 LEU   30 LYS 
       31 GLN   32 PHE   33 ARG   34 MET   35 ASP 
       36 HIS   37 THR   38 THR   39 PRO   40 PHE 
       41 ARG   42 ASN   43 SER   44 TYR   45 GLU 
       46 LEU   47 ASP   48 ASN   49 ASP   50 TYR 
       51 LEU   52 TRP   53 ILE   54 GLU   55 ALA 
       56 LYS   57 LEU   58 GLU   59 GLU   60 LYS 
       61 VAL   62 ALA   63 VAL   64 LEU   65 LYS 
       66 ALA   67 ARG   68 ALA   69 PHE   70 ASN 
       71 GLU   72 VAL   73 ASP   74 PHE   75 ARG 
       76 HIS   77 LYS   78 THR   79 ALA   80 PHE 
       81 GLY   82 GLU   83 ASP   84 ALA   85 LYS 
       86 SER   87 VAL   88 LEU   89 ASP   90 GLY 
       91 THR   92 VAL   93 ALA   94 LYS   95 MET 
       96 ASN   97 ALA   98 ALA   99 LYS  100 ASP 
      101 LYS  102 TRP  103 GLU  104 ALA  105 GLU 
      106 LYS  107 ILE  108 HIS  109 ILE  110 GLY 
      111 PHE  112 ARG  113 GLN  114 ALA  115 TYR 
      116 LYS  117 PRO  118 PRO  119 ILE  120 MET 
      121 PRO  122 VAL  123 ASN  124 TYR  125 PHE 
      126 LEU  127 ASP  128 GLY  129 GLU  130 ARG 
      131 GLN  132 LEU  133 GLY  134 THR  135 ARG 
      136 LEU  137 MET  138 GLU  139 LEU  140 ARG 
      141 ASN  142 LEU  143 ASN  144 TYR  145 TYR 
      146 ASP  147 THR  148 PRO  149 LEU  150 GLU 
      151 GLU  152 LEU  153 ARG  154 LYS  155 GLN 
      156 ARG  157 GLY  158 VAL  159 ARG  160 VAL 
      161 VAL  162 HIS 

   stop_

   _Sequence_homology_query_date                .
   _Sequence_homology_query_revised_last_date   2014-11-10

   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 1FYZ         "Methane Monooxygenase Hydroxylase, Form Ii Reduced By Soaking"                                                                   100.00 170  98.77  99.38 1.93e-114 
      PDB 1FZ0         "Methane Monooxygenase Hydroxylase, Form Ii Mixed-Valent Grown Anaerobically"                                                     100.00 170  98.77  99.38 1.93e-114 
      PDB 1FZ1         "Methane Monooxygenase Hydroxylase, Form Iii Oxidized"                                                                            100.00 170  98.77  99.38 1.93e-114 
      PDB 1FZ2         "Methane Monooxygenase Hydroxylase, Form Ii Mixed-Valent Generated By Crystal Soaking"                                            100.00 170  98.77  99.38 1.93e-114 
      PDB 1FZ3         "Methane Monooxygenase Hydroxylase, Form Iii Soak At Ph 6.2 (0.1 M Pipes)"                                                        100.00 170  98.77  99.38 1.93e-114 
      PDB 1FZ4         "Methane Monooxygenase Hydroxylase, Form Iii Soaked At Ph 8.5 (0.1 M Tris)"                                                       100.00 170  98.77  99.38 1.93e-114 
      PDB 1FZ5         "Methane Monooxygenase Hydroxylase, Form Ii Crystallized Anaerobically From Reduced Enzyme"                                       100.00 170  98.77  99.38 1.93e-114 
      PDB 1FZ6         "Methane Monooxygenase Hydroxylase, Form Ii Soaked In 1 M Methanol"                                                               100.00 170  98.77  99.38 1.93e-114 
      PDB 1FZ7         "Methane Monooxygenase Hydroxylase, Form Iii Soaked In 0.9 M Ethanol"                                                             100.00 170  98.77  99.38 1.93e-114 
      PDB 1FZ8         "Methane Monooxygenase Hydroxylase, Form Ii Cocrystallized With Dibromomethane"                                                   100.00 170  98.77  99.38 1.93e-114 
      PDB 1FZ9         "Methane Monooxygenase Hydroxylase, Form Ii Cocrystallized With Iodoethane"                                                       100.00 170  98.77  99.38 1.93e-114 
      PDB 1FZH         "Methane Monooxygenase Hydroxylase, Form Ii Pressurized With Xenon Gas"                                                           100.00 170  98.77  99.38 1.93e-114 
      PDB 1FZI         "Methane Monooxygenase Hydroxylase, Form I Pressurized With Xenon Gas"                                                            100.00 170  98.77  99.38 1.93e-114 
      PDB 1MMO         "Crystal Structure Of A Bacterial Non-Haem Iron Hydroxylase That Catalyses The Biological Oxidation Of Methane"                   100.00 162 100.00 100.00 9.53e-116 
      PDB 1MTY         "Methane Monooxygenase Hydroxylase From Methylococcus Capsulatus (Bath)"                                                          100.00 162 100.00 100.00 9.53e-116 
      PDB 1XMF         "Structure Of Mn(Ii)-Soaked Apo Methane Monooxygenase Hydroxylase Crystals From M. Capsulatus (Bath)"                             100.00 169  98.77  99.38 1.86e-114 
      PDB 1XMG         "Crystal Structure Of Apo Methane Monooxygenase Hydroxylase From M. Capsulatus (Bath)"                                            100.00 169  98.77  99.38 1.86e-114 
      PDB 1XMH         "Structure Of Co(Ii) Reconstituted Methane Monooxygenase Hydroxylase From M. Capsulatus (Bath)"                                   100.00 169  98.77  99.38 1.86e-114 
      PDB 1XU3         "Soluble Methane Monooxygenase Hydroxylase-Soaked With Bromophenol"                                                               100.00 170  98.77  99.38 1.93e-114 
      PDB 1XU5         "Soluble Methane Monooxygenase Hydroxylase-phenol Soaked"                                                                         100.00 170  98.77  99.38 1.93e-114 
      PDB 1XVB         "Soluble Methane Monooxygenase Hydroxylase: 6-Bromohexanol Soaked Structure"                                                      100.00 170  98.77  99.38 1.93e-114 
      PDB 1XVC         "Soluble Methane Monooxygenase Hydroxylase: 8-Bromooctanol Soaked Structure"                                                      100.00 170  98.77  99.38 1.93e-114 
      PDB 1XVD         "Soluble Methane Monooxygenase Hydroxylase: 4-Fluorophenol Soaked Structure"                                                      100.00 170  98.77  99.38 1.93e-114 
      PDB 1XVE         "Soluble Methane Monooxygenase Hydroxylase: 3-bromo-3- Butenol Soaked Structure"                                                  100.00 170  98.77  99.38 1.93e-114 
      PDB 1XVF         "Soluble Methane Monooxygenase Hydroxylase: Chloropropanol Soaked Structure"                                                      100.00 170  98.77  99.38 1.93e-114 
      PDB 1XVG         "Soluble Methane Monooxygenase Hydroxylase: Bromoethanol Soaked Structure"                                                        100.00 170  98.77  99.38 1.93e-114 
      PDB 4GAM         "Complex Structure Of Methane Monooxygenase Hydroxylase And Regulatory Subunit"                                                   100.00 170  98.77  99.38 1.93e-114 
      GB  AAF04157     "soluble methane monooxygenase hydroxylase component gamma subunit [Methylococcus capsulatus]"                                    100.00 170  98.77  99.38 1.93e-114 
      GB  AAU92724     "methane monooxygenase, A subunit, gamma chain [Methylococcus capsulatus str. Bath]"                                              100.00 170  98.77  99.38 1.93e-114 
      REF WP_010960485 "methane monooxygenase [Methylococcus capsulatus]"                                                                                100.00 170  98.77  99.38 1.93e-114 
      REF WP_017364983 "methane monooxygenase [Methylococcus capsulatus]"                                                                                100.00 170  98.15  99.38 5.05e-114 
      REF YP_113663    "methane monooxygenase subunit A, gamma chain [Methylococcus capsulatus str. Bath]"                                               100.00 170  98.77  99.38 1.93e-114 
      SP  P11987       "RecName: Full=Methane monooxygenase component A gamma chain; AltName: Full=Methane hydroxylase [Methylococcus capsulatus str. B" 100.00 170  98.77  99.38 1.93e-114 

   stop_

save_


    ####################
    #  Natural source  #
    ####################

save_natural_source
   _Saveframe_category   natural_source


   loop_
      _Mol_label
      _Organism_name_common
      _NCBI_taxonomy_ID
      _Superkingdom
      _Kingdom
      _Genus
      _Species

      $MMOBHa 'M. capsulatus' 414 Bacteria . Methylococcus capsulatus 
      $MMOBHb 'M. capsulatus' 414 Bacteria . Methylococcus capsulatus 
      $MMOBHg 'M. capsulatus' 414 Bacteria . Methylococcus capsulatus 
      $MMOB   'E. coli'       562 Bacteria . Escherichia   coli       

   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

      $MMOBHa 'purified from the natural source' . . . . . 
      $MMOBHb 'purified from the natural source' . . . . . 
      $MMOBHg 'purified from the natural source' . . . . . 
      $MMOB   'purified from the natural source' . . . . . 

   stop_

save_


#####################################
#  Sample contents and methodology  #
#####################################
	 
    ########################
    #  Sample description  #
    ########################

save_sample_1
   _Saveframe_category   sample

   _Sample_type          solution
   _Details             'MMOBa, MMOBb, MMOBg all one construct and titrated into solution'

   loop_
      _Mol_label
      _Concentration_value
      _Concentration_value_units
      _Concentration_min_value
      _Concentration_max_value
      _Isotopic_labeling

      'sodium phosphate buffer' 50   mM  .    .  'natural abundance' 
       Pefabloc                  4   mM  .    .  'natural abundance' 
      $MMOB                      0.2 mM  .    .   [U-15N]            
      'sodium azide'             0.1 %   .    .  'natural abundance' 
      $MMOBHa                     .  mM 0.02 0.1 'natural abundance' 
      $MMOBHb                     .  mM 0.02 0.1 'natural abundance' 
      $MMOBHg                     .  mM 0.02 0.1 'natural abundance' 

   stop_

save_


############################
#  Computer software used  #
############################

save_Felix
   _Saveframe_category   software

   _Name                 Felix
   _Version              .

   loop_
      _Vendor
      _Address
      _Electronic_address

      'Accelrys Software Inc.' . . 

   stop_

   loop_
      _Task

      processing 

   stop_

   _Details              .

save_


save_XEASY
   _Saveframe_category   software

   _Name                 XEASY
   _Version              .

   loop_
      _Vendor
      _Address
      _Electronic_address

      'Bartels et al.' . . 

   stop_

   loop_
      _Task

      'data analysis' 

   stop_

   _Details              .

save_


#########################
#  Experimental detail  #
#########################

    ##################################
    #  NMR Spectrometer definitions  #
    ##################################

save_spectrometer_1
   _Saveframe_category   NMR_spectrometer

   _Manufacturer         Varian
   _Model                INOVA
   _Field_strength       750
   _Details              .

save_


save_spectrometer_2
   _Saveframe_category   NMR_spectrometer

   _Manufacturer         Bruker
   _Model                DMX
   _Field_strength       600
   _Details              .

save_


save_spectrometer_3
   _Saveframe_category   NMR_spectrometer

   _Manufacturer         Varian
   _Model                Unity
   _Field_strength       500
   _Details              .

save_


save_spectrometer_4
   _Saveframe_category   NMR_spectrometer

   _Manufacturer         Varian
   _Model                INOVA
   _Field_strength       500
   _Details              .

save_


save_spectrometer_5
   _Saveframe_category   NMR_spectrometer

   _Manufacturer         Varian
   _Model                UnityPlus
   _Field_strength       400
   _Details              .

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-15N_HSQC_2
   _Saveframe_category   NMR_applied_experiment

   _Experiment_name     '2D 1H-15N HSQC'
   _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

      temperature 298   . K   
      pH            6.5 . pH  
      pressure      1   . atm 

   stop_

save_


save_sample_conditions_2
   _Saveframe_category   sample_conditions

   _Details              .

   loop_
      _Variable_type
      _Variable_value
      _Variable_value_error
      _Variable_value_units

      temperature 318   . K   
      pH            6.5 . pH  
      pressure      1   . atm 

   stop_

save_