data_4898
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Assignment of 1H, 13C, 15N and 31P resonances of the FYVE domain in the complex
with phosphatidylinositol 3-phosphate.
;
_BMRB_accession_number 4898
_BMRB_flat_file_name bmr4898.str
_Entry_type original
_Submission_date 2000-11-13
_Accession_date 2000-11-13
_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 Kutateladze Tatiana G. .
2 Overduin Michael . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 542
"13C chemical shifts" 383
"15N chemical shifts" 109
"31P chemical shifts" 2
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2005-06-02 original author .
stop_
_Original_release_date 2005-06-02
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Multivalent mechanism of membrane insertion by the FYVE domain'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 14578346
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Kutateladze Tatiana G. .
2 Capelluto D. G. .
3 Ferguson C. G. .
4 Cheever M. L. .
5 Kutateladze A. G. .
6 Prestwich G. D. .
7 Overduin Michael . .
stop_
_Journal_abbreviation 'J. Biol. Chem.'
_Journal_volume 279
_Journal_issue 4
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 3050
_Page_last 3057
_Year 2004
_Details .
save_
#######################################
# Cited references within the entry #
#######################################
save_ref_1
_Saveframe_category citation
_Citation_full .
_Citation_title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes'
_Citation_status .
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code 96088118
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Delaglio F. . .
2 Grzesiek S. . .
3 Vuister G. W. .
4 Zhu G. . .
5 Pfeifer J. . .
6 Bax A. . .
stop_
_Journal_abbreviation 'J. Biomol. NMR'
_Journal_name_full .
_Journal_volume 6
_Journal_issue 3
_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 277
_Page_last 293
_Year 1995
_Details .
loop_
_Keyword
'Data processing'
software
stop_
save_
save_ref_2
_Saveframe_category citation
_Citation_full .
_Citation_title
;
A Common Sense Approach to Peak Picking in Two-, Three-, and Four-Dimensional
Spectra Uning Automatic Computer Analysis of Contour Diagrams
;
_Citation_status .
_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 Garrett D. S. .
2 Powers R. . .
3 Gronenborn A. M. .
4 Clore G. M. .
stop_
_Journal_abbreviation 'J. Magn. Reson.'
_Journal_name_full .
_Journal_volume 95
_Journal_issue .
_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 214
_Page_last 220
_Year 1991
_Details .
loop_
_Keyword
'Peak picking'
software
stop_
save_
##################################
# Molecular system description #
##################################
save_FYVE_PtdIns3P
_Saveframe_category molecular_system
_Mol_system_name 'complex of the FYVE domain of EEA1 with PtdIns3P'
_Abbreviation_common 'FYVE, PtdIns3P'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
FYVE $EEA1
PtdIns3P $PTDINS3P
Zn-1 $entity_ZN
Zn-2 $entity_ZN
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'all other bound'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_EEA1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'Early Endosome Antigen 1'
_Abbreviation_common EEA1
_Molecular_mass .
_Mol_thiol_state 'all other bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 86
_Mol_residue_sequence
;
AVQELGRENQSLQIKHTQAL
NRKWAEDNEVQNCMACGKGF
SVTVRRHHCRQCGNIFCAEC
SAKNALTPSSKKPVRVCDAC
FNDLQG
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1325 ALA 2 1326 VAL 3 1327 GLN 4 1328 GLU 5 1329 LEU
6 1330 GLY 7 1331 ARG 8 1332 GLU 9 1333 ASN 10 1334 GLN
11 1335 SER 12 1336 LEU 13 1337 GLN 14 1338 ILE 15 1339 LYS
16 1340 HIS 17 1341 THR 18 1342 GLN 19 1343 ALA 20 1344 LEU
21 1345 ASN 22 1346 ARG 23 1347 LYS 24 1348 TRP 25 1349 ALA
26 1350 GLU 27 1351 ASP 28 1352 ASN 29 1353 GLU 30 1354 VAL
31 1355 GLN 32 1356 ASN 33 1357 CYS 34 1358 MET 35 1359 ALA
36 1360 CYS 37 1361 GLY 38 1362 LYS 39 1363 GLY 40 1364 PHE
41 1365 SER 42 1366 VAL 43 1367 THR 44 1368 VAL 45 1369 ARG
46 1370 ARG 47 1371 HIS 48 1372 HIS 49 1373 CYS 50 1374 ARG
51 1375 GLN 52 1376 CYS 53 1377 GLY 54 1378 ASN 55 1379 ILE
56 1380 PHE 57 1381 CYS 58 1382 ALA 59 1383 GLU 60 1384 CYS
61 1385 SER 62 1386 ALA 63 1387 LYS 64 1388 ASN 65 1389 ALA
66 1390 LEU 67 1391 THR 68 1392 PRO 69 1393 SER 70 1394 SER
71 1395 LYS 72 1396 LYS 73 1397 PRO 74 1398 VAL 75 1399 ARG
76 1400 VAL 77 1401 CYS 78 1402 ASP 79 1403 ALA 80 1404 CYS
81 1405 PHE 82 1406 ASN 83 1407 ASP 84 1408 LEU 85 1409 GLN
86 1410 GLY
stop_
_Sequence_homology_query_date 2008-08-19
_Sequence_homology_query_revised_last_date 2008-08-19
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
REF XP_001926390 'PREDICTED: similar to Early endosome antigen 1 (Endosome-associated protein p162) (Zinc finger FYVE domain-containing protein 2) [Sus scrofa]' 100.00 1410 98.84 100.00 6.54e-49
SWISS-PROT Q15075 'Early endosome antigen 1 (Endosome-associated protein p162) (Zinc finger FYVE domain-containing protein 2)' 100.00 1411 100.00 100.00 2.59e-49
REF XP_001510589 'PREDICTED: similar to endosomal protein [Ornithorhynchus anatinus]' 100.00 1453 98.84 98.84 2.61e-48
REF XP_001915836 'PREDICTED: similar to Early endosome antigen 1 (Endosome-associated protein p162) (Zinc finger FYVE domain-containing protein 2) [Equus caballus]' 100.00 1494 100.00 100.00 2.31e-48
REF NP_003557 'early endosome antigen 1, 162kD [Homo sapiens]' 100.00 1411 100.00 100.00 2.59e-49
REF XP_001104577 'PREDICTED: early endosome antigen 1, 162kD [Macaca mulatta]' 100.00 1411 100.00 100.00 2.68e-49
GenBank AAI56546 'Early endosome antigen 1 [synthetic construct]' 100.00 1411 100.00 100.00 2.59e-49
GenBank EAW97471 'early endosome antigen 1, 162kD, isoform CRA_a [Homo sapiens]' 100.00 1411 100.00 100.00 2.59e-49
EMBL CAA55632 'endosomal protein [Homo sapiens]' 100.00 1411 100.00 100.00 2.59e-49
GenBank AAA79121 'endosome-associated protein' 100.00 1410 100.00 100.00 2.66e-49
PDB 1HYJ 'Solution Structure Of The Eea1 Fyve Domain' 75.58 65 100.00 100.00 1.88e-31
PDB 1JOC 'Eea1 Homodimer Of C-Terminal Fyve Domain Bound To Inositol 1,3-Diphosphate' 100.00 125 100.00 100.00 1.95e-44
BMRB 4579 'Early Endosome autoantigen 1' 100.00 86 100.00 100.00 9.30e-44
PDB 1HYI 'Solution Structure Of The Eea1 Fyve Domain Complexed With Inositol 1,3-Bisphosphate' 75.58 65 100.00 100.00 1.88e-31
stop_
save_
#############
# Ligands #
#############
save_PTDINS3P
_Saveframe_category ligand
_Mol_type non-polymer
_Name_common '1,2 Dibutanoyl-sn-glycero-3-phospho[1D-myo-inositol]'
_Abbreviation_common PtdIns3P
_BMRB_code PtdIns3P
_PDB_code .
_Molecular_mass .
_Mol_charge .
_Mol_paramagnetic no
_Mol_aromatic .
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C1' . C . 0 . ?
C2' . C . 0 . ?
C3' . C . 0 . ?
C4' . C . 0 . ?
C5' . C . 0 . ?
C6' . C . 0 . ?
H1' . H . 0 . ?
H2' . H . 0 . ?
H3' . H . 0 . ?
H4' . H . 0 . ?
H5' . H . 0 . ?
H6' . H . 0 . ?
O1' . O . 0 . ?
O2' . O . 0 . ?
O3' . O . 0 . ?
O4' . O . 0 . ?
O5' . O . 0 . ?
O6' . O . 0 . ?
HO2' . H . 0 . ?
HO4' . H . 0 . ?
HO5' . H . 0 . ?
HO6' . H . 0 . ?
P2 . P . 0 . ?
OP3 . O . 0 . ?
OP4 . O . 0 . ?
OP5 . O . 0 . ?
HOP4 . H . 0 . ?
HOP5 . H . 0 . ?
P1 . P . 0 . ?
OP1 . O . 0 . ?
OP2 . O . 0 . ?
HOP2 . H . 0 . ?
O3 . O . 0 . ?
C3 . C . 0 . ?
C2 . C . 0 . ?
C1 . C . 0 . ?
H32 . H . 0 . ?
H33 . H . 0 . ?
H2 . H . 0 . ?
O2 . O . 0 . ?
H12 . H . 0 . ?
H13 . H . 0 . ?
O1 . O . 0 . ?
C4 . C . 0 . ?
C5 . C . 0 . ?
C6 . C . 0 . ?
C7 . C . 0 . ?
O4 . O . 0 . ?
H52 . H . 0 . ?
H53 . H . 0 . ?
H62 . H . 0 . ?
H63 . H . 0 . ?
H71 . H . 0 . ?
H72 . H . 0 . ?
H73 . H . 0 . ?
C8 . C . 0 . ?
C9 . C . 0 . ?
C10 . C . 0 . ?
C11 . C . 0 . ?
O8 . O . 0 . ?
H92 . H . 0 . ?
H93 . H . 0 . ?
H102 . H . 0 . ?
H103 . H . 0 . ?
H111 . H . 0 . ?
H112 . H . 0 . ?
H113 . H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING C1' C2' ? ?
SING C1' C6' ? ?
SING C1' H1' ? ?
SING C1' O1' ? ?
SING C2' C3' ? ?
SING C2' H2' ? ?
SING C2' O2' ? ?
SING O2' HO2' ? ?
SING C3' C4' ? ?
SING C3' H3' ? ?
SING C3' O3' ? ?
SING O3' P2 ? ?
DOUB P2 OP3 ? ?
SING P2 OP4 ? ?
SING OP4 HOP4 ? ?
SING P2 OP5 ? ?
SING OP5 HOP5 ? ?
SING C4' C5' ? ?
SING C4' H4' ? ?
SING C4' O4' ? ?
SING O4' HO4' ? ?
SING C5' C6' ? ?
SING C5' H5' ? ?
SING C5' O5' ? ?
SING O5' HO5' ? ?
SING C6' H6' ? ?
SING C6' O6' ? ?
SING O6' HO6' ? ?
SING O1' P1 ? ?
DOUB P1 OP1 ? ?
SING P1 OP2 ? ?
SING OP2 HOP2 ? ?
SING P1 O3 ? ?
SING O3 C3 ? ?
SING C3 C2 ? ?
SING C3 H32 ? ?
SING C3 H33 ? ?
SING C2 C1 ? ?
SING C2 H2 ? ?
SING C2 O2 ? ?
SING C1 H12 ? ?
SING C1 H13 ? ?
SING C1 O1 ? ?
SING O1 C4 ? ?
SING C4 C5 ? ?
DOUB C4 O4 ? ?
SING C5 C6 ? ?
SING C5 H52 ? ?
SING C5 H53 ? ?
SING C6 C7 ? ?
SING C6 H62 ? ?
SING C6 H63 ? ?
SING C7 H71 ? ?
SING C7 H72 ? ?
SING C7 H73 ? ?
SING O2 C8 ? ?
SING C8 C9 ? ?
DOUB C8 O8 ? ?
SING C9 C10 ? ?
SING C9 H92 ? ?
SING C9 H93 ? ?
SING C10 C11 ? ?
SING C10 H102 ? ?
SING C10 H103 ? ?
SING C11 H111 ? ?
SING C11 H112 ? ?
SING C11 H113 ? ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
save_ZN
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common 'ZINC ION'
_BMRB_code ZN
_PDB_code ZN
_Molecular_mass 65.409
_Mol_charge 2
_Mol_paramagnetic .
_Mol_aromatic no
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
ZN ZN ZN . 2 . ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$EEA1 human 9606 Eukaryota Metazoa Homo sapiens
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
$EEA1 'recombinant technology' . . . . .
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
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$EEA1 2.0 mM 0.25 2.0 [U-15N]
$PTDINS3P 1.0 mM 0.25 5.0 .
$entity_ZN 2.0 mM 0.25 2.0 .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$EEA1 2.0 mM 0.25 2.0 '[U-15N; U-13C]'
$PTDINS3P 1.0 mM 0.25 5.0 .
$entity_ZN 2.0 mM 0.25 2.0 .
stop_
save_
############################
# Computer software used #
############################
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Task
'data processing'
stop_
_Details .
_Citation_label $ref_1
save_
save_PIPP
_Saveframe_category software
_Name PIPP
_Version .
loop_
_Task
'peak picking'
stop_
_Details .
_Citation_label $ref_2
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Inova
_Field_strength 600
_Details .
save_
save_NMR_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Inova
_Field_strength 500
_Details .
save_
save_NMR_spectrometer_3
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Mercury
_Field_strength 400
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_DIPSI_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DIPSI'
_Sample_label .
save_
save_2D_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label .
save_
save_1H-15N_HSQC_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HSQC'
_Sample_label .
save_
save_1H-13C_HSQC_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-13C HSQC'
_Sample_label .
save_
save_1H-15N_NOESY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N NOESY'
_Sample_label .
save_
save_1H-15N_HMQCJ_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HMQCJ'
_Sample_label .
save_
save_1H-13C_NOESY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-13C NOESY'
_Sample_label .
save_
save_H(CCO)NH_TOCSY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name 'H(CCO)NH TOCSY'
_Sample_label .
save_
save_C(CO)NH_TOCSY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name 'C(CO)NH TOCSY'
_Sample_label .
save_
save_1H-31P_HARTMANN-HAHN_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-31P HARTMANN-HAHN'
_Sample_label .
save_
save_HNHA_11
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_Sample_label .
save_
save_13C_F1-filtered,_F2-edited_NOESY_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '13C F1-filtered, F2-edited NOESY'
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DIPSI'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-13C HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HMQCJ'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-13C NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_8
_Saveframe_category NMR_applied_experiment
_Experiment_name 'H(CCO)NH TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_9
_Saveframe_category NMR_applied_experiment
_Experiment_name 'C(CO)NH TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-31P HARTMANN-HAHN'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_11
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '13C F1-filtered, F2-edited NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_Ex-cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.7 0.1 n/a
temperature 298 1 K
'ionic strength' 0.2 0.02 M
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118
DSS P 31 'methyl protons' ppm 0.0 . indirect . . . 0.404808636
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530
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_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $Ex-cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name FYVE
_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 ALA H H 8.49 0.05 1
2 . 1 ALA HA H 4.35 0.05 1
3 . 1 ALA HB H 1.37 0.05 1
4 . 1 ALA C C 177.86 0.1 1
5 . 1 ALA CA C 52.66 0.1 1
6 . 1 ALA CB C 19.28 0.1 1
7 . 1 ALA N N 126.22 0.1 1
8 . 2 VAL H H 8.11 0.05 1
9 . 2 VAL HA H 4.03 0.05 1
10 . 2 VAL HB H 2.02 0.05 1
11 . 2 VAL HG1 H 0.91 0.05 1
12 . 2 VAL HG2 H 0.91 0.05 1
13 . 2 VAL C C 176.28 0.1 1
14 . 2 VAL CA C 62.84 0.1 1
15 . 2 VAL CB C 32.71 0.1 1
16 . 2 VAL CG1 C 21.02 0.1 1
17 . 2 VAL CG2 C 21.02 0.1 1
18 . 2 VAL N N 119.18 0.1 1
19 . 3 GLN H H 8.36 0.05 1
20 . 3 GLN HA H 4.30 0.05 1
21 . 3 GLN HB2 H 1.96 0.05 2
22 . 3 GLN HB3 H 2.04 0.05 2
23 . 3 GLN HG2 H 2.32 0.05 1
24 . 3 GLN HG3 H 2.32 0.05 1
25 . 3 GLN HE21 H 6.84 0.05 2
26 . 3 GLN HE22 H 7.51 0.05 2
27 . 3 GLN C C 175.80 0.1 1
28 . 3 GLN CA C 55.92 0.1 1
29 . 3 GLN CB C 29.58 0.1 1
30 . 3 GLN CG C 33.89 0.1 1
31 . 3 GLN CD C 180.42 0.1 1
32 . 3 GLN N N 123.77 0.1 1
33 . 3 GLN NE2 N 112.28 0.1 1
34 . 4 GLU H H 8.41 0.05 1
35 . 4 GLU HA H 4.26 0.05 1
36 . 4 GLU HB2 H 1.90 0.05 2
37 . 4 GLU HB3 H 2.01 0.05 2
38 . 4 GLU HG2 H 2.22 0.05 1
39 . 4 GLU HG3 H 2.22 0.05 1
40 . 4 GLU C C 176.41 0.1 1
41 . 4 GLU CA C 56.46 0.1 1
42 . 4 GLU CB C 30.33 0.1 1
43 . 4 GLU CG C 36.26 0.1 1
44 . 4 GLU N N 122.60 0.1 1
45 . 5 LEU H H 8.29 0.05 1
46 . 5 LEU HA H 4.31 0.05 1
47 . 5 LEU HB2 H 1.65 0.05 1
48 . 5 LEU HB3 H 1.65 0.05 1
49 . 5 LEU HG H 1.57 0.05 1
50 . 5 LEU HD1 H 0.84 0.05 2
51 . 5 LEU HD2 H 0.90 0.05 2
52 . 5 LEU C C 178.05 0.1 1
53 . 5 LEU CA C 55.50 0.1 1
54 . 5 LEU CB C 42.39 0.1 1
55 . 5 LEU CG C 27.01 0.1 1
56 . 5 LEU CD1 C 23.46 0.1 2
57 . 5 LEU CD2 C 24.98 0.1 2
58 . 5 LEU N N 123.38 0.1 1
59 . 6 GLY H H 8.51 0.05 1
60 . 6 GLY HA2 H 3.94 0.05 1
61 . 6 GLY HA3 H 3.94 0.05 1
62 . 6 GLY C C 174.45 0.1 1
63 . 6 GLY CA C 45.52 0.1 1
64 . 6 GLY N N 109.61 0.1 1
65 . 7 ARG H H 8.12 0.05 1
66 . 7 ARG HA H 4.31 0.05 1
67 . 7 ARG HB2 H 1.74 0.05 2
68 . 7 ARG HB3 H 1.86 0.05 2
69 . 7 ARG HG2 H 1.59 0.05 1
70 . 7 ARG HG3 H 1.59 0.05 1
71 . 7 ARG HD2 H 3.17 0.05 1
72 . 7 ARG HD3 H 3.17 0.05 1
73 . 7 ARG HE H 7.22 0.05 1
74 . 7 ARG C C 176.67 0.1 1
75 . 7 ARG CA C 56.24 0.1 1
76 . 7 ARG CB C 30.79 0.1 1
77 . 7 ARG CG C 27.41 0.1 1
78 . 7 ARG CD C 43.33 0.1 1
79 . 7 ARG N N 120.12 0.1 1
80 . 7 ARG NE N 84.83 0.1 1
81 . 8 GLU H H 8.66 0.05 1
82 . 8 GLU HA H 4.22 0.05 1
83 . 8 GLU HB2 H 1.94 0.05 2
84 . 8 GLU HB3 H 2.02 0.05 2
85 . 8 GLU HG2 H 2.24 0.05 1
86 . 8 GLU HG3 H 2.24 0.05 1
87 . 8 GLU C C 176.50 0.1 1
88 . 8 GLU CA C 57.11 0.1 1
89 . 8 GLU CB C 29.92 0.1 1
90 . 8 GLU CG C 36.30 0.1 1
91 . 8 GLU N N 121.15 0.1 1
92 . 9 ASN H H 8.42 0.05 1
93 . 9 ASN HA H 4.65 0.05 1
94 . 9 ASN HB2 H 2.75 0.05 2
95 . 9 ASN HB3 H 2.83 0.05 2
96 . 9 ASN HD21 H 6.93 0.05 2
97 . 9 ASN HD22 H 7.61 0.05 2
98 . 9 ASN C C 175.52 0.1 1
99 . 9 ASN CA C 53.50 0.1 1
100 . 9 ASN CB C 38.75 0.1 1
101 . 9 ASN CG C 176.97 0.1 1
102 . 9 ASN N N 118.97 0.1 1
103 . 9 ASN ND2 N 113.04 0.1 1
104 . 10 GLN H H 8.36 0.05 1
105 . 10 GLN HA H 4.29 0.05 1
106 . 10 GLN HB2 H 1.95 0.05 2
107 . 10 GLN HB3 H 2.14 0.05 2
108 . 10 GLN HG2 H 2.35 0.05 1
109 . 10 GLN HG3 H 2.35 0.05 1
110 . 10 GLN HE21 H 6.84 0.05 2
111 . 10 GLN HE22 H 7.49 0.05 2
112 . 10 GLN C C 176.29 0.1 1
113 . 10 GLN CA C 56.45 0.1 1
114 . 10 GLN CB C 29.28 0.1 1
115 . 10 GLN CG C 33.89 0.1 1
116 . 10 GLN CD C 180.35 0.1 1
117 . 10 GLN N N 120.71 0.1 1
118 . 10 GLN NE2 N 112.29 0.1 1
119 . 11 SER H H 8.31 0.05 1
120 . 11 SER HA H 4.39 0.05 1
121 . 11 SER HB2 H 3.86 0.05 1
122 . 11 SER HB3 H 3.86 0.05 1
123 . 11 SER C C 174.74 0.1 1
124 . 11 SER CA C 58.80 0.1 1
125 . 11 SER CB C 63.53 0.1 1
126 . 11 SER N N 116.22 0.1 1
127 . 12 LEU H H 8.11 0.05 1
128 . 12 LEU HA H 4.29 0.05 1
129 . 12 LEU HB2 H 1.62 0.05 1
130 . 12 LEU HB3 H 1.62 0.05 1
131 . 12 LEU HG H 1.57 0.05 1
132 . 12 LEU HD1 H 0.84 0.05 2
133 . 12 LEU HD2 H 0.90 0.05 2
134 . 12 LEU C C 177.36 0.1 1
135 . 12 LEU CA C 55.51 0.1 1
136 . 12 LEU CB C 42.24 0.1 1
137 . 12 LEU CG C 27.05 0.1 1
138 . 12 LEU CD1 C 23.56 0.1 2
139 . 12 LEU CD2 C 25.00 0.1 2
140 . 12 LEU N N 123.24 0.1 1
141 . 13 GLN H H 8.21 0.05 1
142 . 13 GLN HA H 4.27 0.05 1
143 . 13 GLN HB2 H 1.96 0.05 2
144 . 13 GLN HB3 H 2.04 0.05 2
145 . 13 GLN HG2 H 2.32 0.05 1
146 . 13 GLN HG3 H 2.32 0.05 1
147 . 13 GLN HE21 H 6.83 0.05 2
148 . 13 GLN C C 176.10 0.1 1
149 . 13 GLN CA C 56.02 0.1 1
150 . 13 GLN CB C 29.21 0.1 1
151 . 13 GLN CG C 33.85 0.1 1
152 . 13 GLN CD C 180.36 0.1 1
153 . 13 GLN N N 120.50 0.1 1
154 . 13 GLN NE2 N 111.70 0.1 1
155 . 14 ILE H H 8.04 0.05 1
156 . 14 ILE HA H 4.05 0.05 1
157 . 14 ILE HB H 1.78 0.05 1
158 . 14 ILE HG12 H 1.15 0.05 2
159 . 14 ILE HG13 H 1.40 0.05 2
160 . 14 ILE HG2 H 0.78 0.05 1
161 . 14 ILE HD1 H 0.78 0.05 1
162 . 14 ILE C C 176.24 0.1 1
163 . 14 ILE CA C 61.35 0.1 1
164 . 14 ILE CB C 38.40 0.1 1
165 . 14 ILE CG1 C 27.95 0.1 1
166 . 14 ILE CG2 C 17.51 0.1 1
167 . 14 ILE CD1 C 12.95 0.1 1
168 . 14 ILE N N 121.90 0.1 1
169 . 15 LYS H H 8.26 0.05 1
170 . 15 LYS HA H 4.26 0.05 1
171 . 15 LYS HB2 H 1.63 0.05 2
172 . 15 LYS HB3 H 1.68 0.05 2
173 . 15 LYS HG2 H 1.36 0.05 1
174 . 15 LYS HG3 H 1.36 0.05 1
175 . 15 LYS HD2 H 1.63 0.05 1
176 . 15 LYS HD3 H 1.63 0.05 1
177 . 15 LYS HE2 H 2.98 0.05 1
178 . 15 LYS HE3 H 2.98 0.05 1
179 . 15 LYS C C 176.12 0.1 1
180 . 15 LYS CA C 56.26 0.1 1
181 . 15 LYS CB C 32.83 0.1 1
182 . 15 LYS CG C 24.79 0.1 1
183 . 15 LYS CD C 29.03 0.1 1
184 . 15 LYS CE C 42.01 0.1 1
185 . 15 LYS N N 124.62 0.1 1
186 . 16 HIS H H 8.21 0.05 1
187 . 16 HIS HA H 4.69 0.05 1
188 . 16 HIS HB2 H 3.08 0.05 2
189 . 16 HIS HB3 H 3.14 0.05 2
190 . 16 HIS HD2 H 7.02 0.05 1
191 . 16 HIS HE1 H 7.87 0.05 1
192 . 16 HIS C C 175.74 0.1 1
193 . 16 HIS CA C 56.32 0.1 1
194 . 16 HIS CB C 31.06 0.1 1
195 . 16 HIS CD2 C 119.77 0.1 1
196 . 16 HIS CE1 C 138.11 0.1 1
197 . 16 HIS N N 122.13 0.1 1
198 . 17 THR H H 8.04 0.05 1
199 . 17 THR HA H 4.29 0.05 1
200 . 17 THR HB H 4.19 0.05 1
201 . 17 THR HG2 H 1.14 0.05 1
202 . 17 THR C C 174.62 0.1 1
203 . 17 THR CA C 62.27 0.1 1
204 . 17 THR CB C 69.73 0.1 1
205 . 17 THR CG2 C 21.73 0.1 1
206 . 17 THR N N 115.25 0.1 1
207 . 18 GLN H H 8.38 0.05 1
208 . 18 GLN HA H 4.28 0.05 1
209 . 18 GLN HB2 H 1.97 0.05 2
210 . 18 GLN HB3 H 2.08 0.05 2
211 . 18 GLN HG2 H 2.34 0.05 1
212 . 18 GLN HG3 H 2.34 0.05 1
213 . 18 GLN HE21 H 6.85 0.05 2
214 . 18 GLN HE22 H 7.53 0.05 2
215 . 18 GLN C C 175.77 0.1 1
216 . 18 GLN CA C 56.13 0.1 1
217 . 18 GLN CB C 29.41 0.1 1
218 . 18 GLN CG C 33.90 0.1 1
219 . 18 GLN CD C 180.66 0.1 1
220 . 18 GLN N N 122.18 0.1 1
221 . 18 GLN NE2 N 112.94 0.1 1
222 . 19 ALA H H 8.21 0.05 1
223 . 19 ALA HA H 4.25 0.05 1
224 . 19 ALA HB H 1.35 0.05 1
225 . 19 ALA C C 177.69 0.1 1
226 . 19 ALA CA C 52.68 0.1 1
227 . 19 ALA CB C 19.14 0.1 1
228 . 19 ALA N N 124.52 0.1 1
229 . 20 LEU H H 8.11 0.05 1
230 . 20 LEU HA H 4.26 0.05 1
231 . 20 LEU HB2 H 1.60 0.05 1
232 . 20 LEU HB3 H 1.60 0.05 1
233 . 20 LEU HG H 1.54 0.05 1
234 . 20 LEU HD1 H 0.83 0.05 2
235 . 20 LEU HD2 H 0.88 0.05 2
236 . 20 LEU C C 177.14 0.1 1
237 . 20 LEU CA C 55.49 0.1 1
238 . 20 LEU CB C 42.33 0.1 1
239 . 20 LEU CG C 27.08 0.1 1
240 . 20 LEU CD1 C 23.61 0.1 2
241 . 20 LEU CD2 C 24.96 0.1 2
242 . 20 LEU N N 120.67 0.1 1
243 . 21 ASN H H 8.30 0.05 1
244 . 21 ASN HA H 4.63 0.05 1
245 . 21 ASN HB2 H 2.71 0.05 2
246 . 21 ASN HB3 H 2.79 0.05 2
247 . 21 ASN HD21 H 6.87 0.05 2
248 . 21 ASN HD22 H 7.54 0.05 2
249 . 21 ASN C C 174.86 0.1 1
250 . 21 ASN CA C 53.23 0.1 1
251 . 21 ASN CB C 38.63 0.1 1
252 . 21 ASN CG C 177.01 0.1 1
253 . 21 ASN N N 118.66 0.1 1
254 . 21 ASN ND2 N 112.49 0.1 1
255 . 22 ARG H H 8.12 0.05 1
256 . 22 ARG HA H 4.29 0.05 1
257 . 22 ARG HB2 H 1.71 0.05 2
258 . 22 ARG HB3 H 1.80 0.05 2
259 . 22 ARG HG2 H 1.57 0.05 1
260 . 22 ARG HG3 H 1.57 0.05 1
261 . 22 ARG HD2 H 3.18 0.05 1
262 . 22 ARG HD3 H 3.18 0.05 1
263 . 22 ARG HE H 7.16 0.05 1
264 . 22 ARG C C 175.81 0.1 1
265 . 22 ARG CA C 56.03 0.1 1
266 . 22 ARG CB C 30.82 0.1 1
267 . 22 ARG CG C 27.13 0.1 1
268 . 22 ARG CD C 43.38 0.1 1
269 . 22 ARG N N 120.95 0.1 1
270 . 22 ARG NE N 84.92 0.1 1
271 . 23 LYS H H 8.35 0.05 1
272 . 23 LYS HA H 4.32 0.05 1
273 . 23 LYS HB2 H 1.73 0.05 1
274 . 23 LYS HB3 H 1.73 0.05 1
275 . 23 LYS HG2 H 1.38 0.05 1
276 . 23 LYS HG3 H 1.38 0.05 1
277 . 23 LYS HD2 H 1.73 0.05 1
278 . 23 LYS HD3 H 1.73 0.05 1
279 . 23 LYS HE2 H 2.93 0.05 1
280 . 23 LYS HE3 H 2.93 0.05 1
281 . 23 LYS C C 176.14 0.1 1
282 . 23 LYS CA C 55.94 0.1 1
283 . 23 LYS CB C 33.07 0.1 1
284 . 23 LYS CG C 24.79 0.1 1
285 . 23 LYS CD C 29.03 0.1 1
286 . 23 LYS CE C 42.01 0.1 1
287 . 23 LYS N N 123.20 0.1 1
288 . 24 TRP H H 8.54 0.05 1
289 . 24 TRP HA H 4.86 0.05 1
290 . 24 TRP HB2 H 3.04 0.05 2
291 . 24 TRP HB3 H 3.07 0.05 2
292 . 24 TRP HD1 H 6.97 0.05 1
293 . 24 TRP HE1 H 10.02 0.05 1
294 . 24 TRP HE3 H 7.20 0.05 1
295 . 24 TRP HZ2 H 7.16 0.05 1
296 . 24 TRP HZ3 H 6.87 0.05 1
297 . 24 TRP HH2 H 6.97 0.05 1
298 . 24 TRP C C 176.03 0.1 1
299 . 24 TRP CA C 56.69 0.1 1
300 . 24 TRP CB C 29.75 0.1 1
301 . 24 TRP CD1 C 127.03 0.1 1
302 . 24 TRP CE3 C 120.70 0.1 1
303 . 24 TRP CZ2 C 114.49 0.1 1
304 . 24 TRP CZ3 C 121.73 0.1 1
305 . 24 TRP CH2 C 124.40 0.1 1
306 . 24 TRP N N 124.65 0.1 1
307 . 24 TRP NE1 N 129.00 0.1 1
308 . 25 ALA H H 8.54 0.05 1
309 . 25 ALA HA H 4.18 0.05 1
310 . 25 ALA HB H 1.34 0.05 1
311 . 25 ALA C C 178.22 0.1 1
312 . 25 ALA CA C 52.80 0.1 1
313 . 25 ALA CB C 19.17 0.1 1
314 . 25 ALA N N 127.27 0.1 1
315 . 26 GLU H H 8.28 0.05 1
316 . 26 GLU HA H 4.36 0.05 1
317 . 26 GLU HB2 H 1.90 0.05 2
318 . 26 GLU HB3 H 2.10 0.05 2
319 . 26 GLU HG2 H 2.35 0.05 1
320 . 26 GLU HG3 H 2.35 0.05 1
321 . 26 GLU C C 177.15 0.1 1
322 . 26 GLU CA C 56.19 0.1 1
323 . 26 GLU CB C 30.07 0.1 1
324 . 26 GLU CG C 36.24 0.1 1
325 . 26 GLU N N 119.25 0.1 1
326 . 27 ASP H H 8.70 0.05 1
327 . 27 ASP HA H 4.32 0.05 1
328 . 27 ASP HB2 H 2.56 0.05 1
329 . 27 ASP HB3 H 2.56 0.05 1
330 . 27 ASP C C 177.42 0.1 1
331 . 27 ASP CA C 56.20 0.1 1
332 . 27 ASP CB C 40.80 0.1 1
333 . 27 ASP N N 123.63 0.1 1
334 . 28 ASN H H 8.34 0.05 1
335 . 28 ASN HA H 4.37 0.05 1
336 . 28 ASN HB2 H 2.74 0.05 1
337 . 28 ASN HB3 H 2.74 0.05 1
338 . 28 ASN HD21 H 6.83 0.05 2
339 . 28 ASN HD22 H 7.52 0.05 2
340 . 28 ASN C C 176.04 0.1 1
341 . 28 ASN CA C 54.40 0.1 1
342 . 28 ASN CB C 38.38 0.1 1
343 . 28 ASN CG C 176.79 0.1 1
344 . 28 ASN N N 112.17 0.1 1
345 . 28 ASN ND2 N 112.46 0.1 1
346 . 29 GLU H H 7.86 0.05 1
347 . 29 GLU HA H 4.29 0.05 1
348 . 29 GLU HB2 H 2.00 0.05 2
349 . 29 GLU HB3 H 2.13 0.05 2
350 . 29 GLU HG2 H 2.29 0.05 1
351 . 29 GLU HG3 H 2.29 0.05 1
352 . 29 GLU C C 176.33 0.1 1
353 . 29 GLU CA C 56.51 0.1 1
354 . 29 GLU CB C 30.57 0.1 1
355 . 29 GLU CG C 36.90 0.1 1
356 . 29 GLU N N 117.10 0.1 1
357 . 30 VAL H H 7.50 0.05 1
358 . 30 VAL HA H 4.35 0.05 1
359 . 30 VAL HB H 1.92 0.05 1
360 . 30 VAL HG1 H 0.86 0.05 2
361 . 30 VAL HG2 H 1.02 0.05 2
362 . 30 VAL C C 175.35 0.1 1
363 . 30 VAL CA C 61.79 0.1 1
364 . 30 VAL CB C 32.44 0.1 1
365 . 30 VAL CG1 C 21.32 0.1 2
366 . 30 VAL CG2 C 22.37 0.1 2
367 . 30 VAL N N 118.77 0.1 1
368 . 31 GLN H H 8.89 0.05 1
369 . 31 GLN HA H 4.47 0.05 1
370 . 31 GLN HB2 H 1.93 0.05 2
371 . 31 GLN HB3 H 2.28 0.05 2
372 . 31 GLN HG2 H 2.35 0.05 2
373 . 31 GLN HG3 H 2.39 0.05 2
374 . 31 GLN HE21 H 6.70 0.05 2
375 . 31 GLN HE22 H 7.29 0.05 2
376 . 31 GLN C C 175.51 0.1 1
377 . 31 GLN CA C 56.24 0.1 1
378 . 31 GLN CB C 29.88 0.1 1
379 . 31 GLN CG C 33.75 0.1 1
380 . 31 GLN CD C 180.15 0.1 1
381 . 31 GLN N N 123.29 0.1 1
382 . 31 GLN NE2 N 112.59 0.1 1
383 . 32 ASN H H 7.40 0.05 1
384 . 32 ASN HA H 4.79 0.05 1
385 . 32 ASN HB2 H 2.02 0.05 1
386 . 32 ASN HB3 H 2.02 0.05 1
387 . 32 ASN HD21 H 6.75 0.05 2
388 . 32 ASN HD22 H 7.13 0.05 2
389 . 32 ASN C C 172.48 0.1 1
390 . 32 ASN CA C 51.57 0.1 1
391 . 32 ASN CB C 41.64 0.1 1
392 . 32 ASN CG C 176.08 0.1 1
393 . 32 ASN N N 116.21 0.1 1
394 . 32 ASN ND2 N 112.09 0.1 1
395 . 33 CYS H H 8.46 0.05 1
396 . 33 CYS HA H 3.79 0.05 1
397 . 33 CYS HB2 H 2.47 0.05 2
398 . 33 CYS HB3 H 3.08 0.05 2
399 . 33 CYS C C 177.68 0.1 1
400 . 33 CYS CA C 60.70 0.1 1
401 . 33 CYS CB C 30.34 0.1 1
402 . 33 CYS N N 123.61 0.1 1
403 . 34 MET H H 8.06 0.05 1
404 . 34 MET HA H 4.02 0.05 1
405 . 34 MET HB2 H 1.42 0.05 2
406 . 34 MET HB3 H 2.10 0.05 2
407 . 34 MET HG2 H 2.50 0.05 2
408 . 34 MET HG3 H 2.73 0.05 2
409 . 34 MET HE H 2.13 0.05 1
410 . 34 MET C C 175.11 0.1 1
411 . 34 MET CA C 58.71 0.1 1
412 . 34 MET CB C 31.49 0.1 1
413 . 34 MET CG C 33.71 0.1 1
414 . 34 MET CE C 17.39 0.1 1
415 . 34 MET N N 129.16 0.1 1
416 . 35 ALA H H 9.22 0.05 1
417 . 35 ALA HA H 4.94 0.05 1
418 . 35 ALA HB H 2.03 0.05 1
419 . 35 ALA C C 177.99 0.1 1
420 . 35 ALA CA C 54.32 0.1 1
421 . 35 ALA CB C 21.07 0.1 1
422 . 35 ALA N N 123.35 0.1 1
423 . 36 CYS H H 8.43 0.05 1
424 . 36 CYS HA H 4.87 0.05 1
425 . 36 CYS HB2 H 2.73 0.05 2
426 . 36 CYS HB3 H 3.22 0.05 2
427 . 36 CYS C C 177.34 0.1 1
428 . 36 CYS CA C 59.56 0.1 1
429 . 36 CYS CB C 32.93 0.1 1
430 . 36 CYS N N 117.50 0.1 1
431 . 37 GLY H H 7.67 0.05 1
432 . 37 GLY HA2 H 3.71 0.05 2
433 . 37 GLY HA3 H 4.19 0.05 2
434 . 37 GLY C C 174.05 0.1 1
435 . 37 GLY CA C 46.18 0.1 1
436 . 37 GLY N N 111.52 0.1 1
437 . 38 LYS H H 8.80 0.05 1
438 . 38 LYS HA H 4.03 0.05 1
439 . 38 LYS HB2 H 1.42 0.05 2
440 . 38 LYS HB3 H 1.97 0.05 2
441 . 38 LYS HG2 H 1.37 0.05 1
442 . 38 LYS HG3 H 1.37 0.05 1
443 . 38 LYS HD2 H 1.60 0.05 2
444 . 38 LYS HD3 H 1.76 0.05 2
445 . 38 LYS HE2 H 3.03 0.05 2
446 . 38 LYS HE3 H 3.17 0.05 2
447 . 38 LYS C C 176.01 0.1 1
448 . 38 LYS CA C 57.87 0.1 1
449 . 38 LYS CB C 33.42 0.1 1
450 . 38 LYS CG C 24.27 0.1 1
451 . 38 LYS CD C 30.17 0.1 1
452 . 38 LYS CE C 41.38 0.1 1
453 . 38 LYS N N 126.63 0.1 1
454 . 39 GLY H H 8.57 0.05 1
455 . 39 GLY HA2 H 3.45 0.05 2
456 . 39 GLY HA3 H 4.18 0.05 2
457 . 39 GLY C C 173.88 0.1 1
458 . 39 GLY CA C 45.53 0.1 1
459 . 39 GLY N N 111.08 0.1 1
460 . 40 PHE H H 7.43 0.05 1
461 . 40 PHE HA H 4.90 0.05 1
462 . 40 PHE HB2 H 2.43 0.05 2
463 . 40 PHE HB3 H 3.33 0.05 2
464 . 40 PHE HD1 H 6.92 0.05 1
465 . 40 PHE HD2 H 6.92 0.05 1
466 . 40 PHE HE1 H 6.71 0.05 1
467 . 40 PHE HE2 H 6.71 0.05 1
468 . 40 PHE HZ H 6.54 0.05 1
469 . 40 PHE C C 176.49 0.1 1
470 . 40 PHE CA C 58.79 0.1 1
471 . 40 PHE CB C 39.02 0.1 1
472 . 40 PHE CD1 C 131.76 0.1 1
473 . 40 PHE CD2 C 131.76 0.1 1
474 . 40 PHE CE1 C 130.61 0.1 1
475 . 40 PHE CE2 C 130.61 0.1 1
476 . 40 PHE CZ C 127.71 0.1 1
477 . 40 PHE N N 121.50 0.1 1
478 . 41 SER H H 9.60 0.05 1
479 . 41 SER HA H 4.80 0.05 1
480 . 41 SER HB2 H 3.86 0.05 2
481 . 41 SER HB3 H 4.27 0.05 2
482 . 41 SER C C 174.73 0.1 1
483 . 41 SER CA C 57.37 0.1 1
484 . 41 SER CB C 66.30 0.1 1
485 . 41 SER N N 118.34 0.1 1
486 . 42 VAL H H 8.40 0.05 1
487 . 42 VAL HA H 3.88 0.05 1
488 . 42 VAL HB H 2.16 0.05 1
489 . 42 VAL HG1 H 1.01 0.05 2
490 . 42 VAL C C 177.19 0.1 1
491 . 42 VAL CA C 65.50 0.1 1
492 . 42 VAL CB C 31.61 0.1 1
493 . 42 VAL CG1 C 21.42 0.1 2
494 . 42 VAL N N 116.62 0.1 1
495 . 43 THR H H 7.77 0.05 1
496 . 43 THR HA H 4.41 0.05 1
497 . 43 THR HB H 4.27 0.05 1
498 . 43 THR HG2 H 1.20 0.05 1
499 . 43 THR C C 174.77 0.1 1
500 . 43 THR CA C 62.50 0.1 1
501 . 43 THR CB C 69.26 0.1 1
502 . 43 THR CG2 C 22.64 0.1 1
503 . 43 THR N N 108.23 0.1 1
504 . 44 VAL H H 7.56 0.05 1
505 . 44 VAL HA H 4.23 0.05 1
506 . 44 VAL HB H 2.41 0.05 1
507 . 44 VAL HG1 H 0.89 0.05 2
508 . 44 VAL HG2 H 0.94 0.05 2
509 . 44 VAL C C 174.25 0.1 1
510 . 44 VAL CA C 61.82 0.1 1
511 . 44 VAL CB C 31.59 0.1 1
512 . 44 VAL CG1 C 20.86 0.1 2
513 . 44 VAL CG2 C 21.42 0.1 2
514 . 44 VAL N N 126.95 0.1 1
515 . 45 ARG H H 7.84 0.05 1
516 . 45 ARG HA H 4.39 0.05 1
517 . 45 ARG HB2 H 1.86 0.05 1
518 . 45 ARG HB3 H 1.86 0.05 1
519 . 45 ARG HG2 H 1.61 0.05 1
520 . 45 ARG HG3 H 1.61 0.05 1
521 . 45 ARG HD2 H 3.16 0.05 1
522 . 45 ARG HD3 H 3.16 0.05 1
523 . 45 ARG HE H 7.80 0.05 1
524 . 45 ARG C C 175.80 0.1 1
525 . 45 ARG CA C 55.39 0.1 1
526 . 45 ARG CB C 31.16 0.1 1
527 . 45 ARG CG C 27.24 0.1 1
528 . 45 ARG CD C 43.24 0.1 1
529 . 45 ARG N N 123.00 0.1 1
530 . 45 ARG NE N 84.51 0.1 1
531 . 46 ARG H H 7.91 0.05 1
532 . 46 ARG HA H 3.21 0.05 1
533 . 46 ARG HB2 H 0.64 0.05 2
534 . 46 ARG HB3 H 1.13 0.05 2
535 . 46 ARG HG2 H -0.86 0.05 2
536 . 46 ARG HG3 H 0.74 0.05 2
537 . 46 ARG HD2 H 2.47 0.05 2
538 . 46 ARG HD3 H 2.61 0.05 2
539 . 46 ARG HE H 6.55 0.05 1
540 . 46 ARG HH11 H 6.58 0.05 2
541 . 46 ARG HH12 H 6.76 0.05 2
542 . 46 ARG HH21 H 6.58 0.05 2
543 . 46 ARG HH22 H 6.76 0.05 2
544 . 46 ARG C C 176.14 0.1 1
545 . 46 ARG CA C 56.21 0.1 1
546 . 46 ARG CB C 31.75 0.1 1
547 . 46 ARG CG C 26.23 0.1 1
548 . 46 ARG CD C 42.99 0.1 1
549 . 46 ARG N N 116.82 0.1 1
550 . 46 ARG NE N 83.75 0.1 1
551 . 46 ARG NH1 N 71.72 0.1 2
552 . 46 ARG NH2 N 72.25 0.1 2
553 . 47 HIS H H 7.70 0.05 1
554 . 47 HIS HA H 4.45 0.05 1
555 . 47 HIS HB2 H 3.21 0.05 2
556 . 47 HIS HB3 H 3.14 0.05 2
557 . 47 HIS HD2 H 6.70 0.05 1
558 . 47 HIS HE1 H 7.70 0.05 1
559 . 47 HIS C C 173.85 0.1 1
560 . 47 HIS CA C 55.22 0.1 1
561 . 47 HIS CD2 C 118.88 0.1 1
562 . 47 HIS CE1 C 137.94 0.1 1
563 . 47 HIS N N 114.09 0.1 1
564 . 48 HIS H H 8.53 0.05 1
565 . 48 HIS HA H 5.29 0.05 1
566 . 48 HIS HB2 H 2.77 0.05 2
567 . 48 HIS HB3 H 2.84 0.05 2
568 . 48 HIS HD2 H 6.84 0.05 1
569 . 48 HIS HE1 H 7.92 0.05 1
570 . 48 HIS C C 175.42 0.1 1
571 . 48 HIS CA C 54.69 0.1 1
572 . 48 HIS CB C 30.84 0.1 1
573 . 48 HIS CD2 C 119.66 0.1 1
574 . 48 HIS CE1 C 138.40 0.1 1
575 . 48 HIS N N 117.80 0.1 1
576 . 49 CYS H H 8.46 0.05 1
577 . 49 CYS HA H 4.43 0.05 1
578 . 49 CYS HB2 H 2.72 0.05 2
579 . 49 CYS HB3 H 3.59 0.05 2
580 . 49 CYS C C 177.16 0.1 1
581 . 49 CYS CA C 58.54 0.1 1
582 . 49 CYS CB C 32.62 0.1 1
583 . 49 CYS N N 123.66 0.1 1
584 . 50 ARG H H 9.22 0.05 1
585 . 50 ARG HA H 4.33 0.05 1
586 . 50 ARG HB2 H 2.08 0.05 2
587 . 50 ARG HB3 H 2.19 0.05 2
588 . 50 ARG HG2 H 2.04 0.05 1
589 . 50 ARG HG3 H 2.04 0.05 1
590 . 50 ARG HD2 H 3.14 0.05 2
591 . 50 ARG HD3 H 3.16 0.05 2
592 . 50 ARG HE H 8.01 0.05 1
593 . 50 ARG HH11 H 6.29 0.05 2
594 . 50 ARG HH12 H 6.41 0.05 2
595 . 50 ARG HH21 H 6.29 0.05 2
596 . 50 ARG HH22 H 6.41 0.05 2
597 . 50 ARG C C 176.35 0.1 1
598 . 50 ARG CA C 58.64 0.1 1
599 . 50 ARG CB C 30.61 0.1 1
600 . 50 ARG CG C 30.61 0.1 1
601 . 50 ARG CD C 43.03 0.1 1
602 . 50 ARG N N 129.92 0.1 1
603 . 50 ARG NE N 82.42 0.1 1
604 . 50 ARG NH1 N 70.38 0.1 2
605 . 50 ARG NH2 N 72.42 0.1 2
606 . 51 GLN H H 9.48 0.05 1
607 . 51 GLN HA H 4.91 0.05 1
608 . 51 GLN HB2 H 1.97 0.05 2
609 . 51 GLN HB3 H 2.49 0.05 2
610 . 51 GLN HG2 H 2.38 0.05 1
611 . 51 GLN HG3 H 2.38 0.05 1
612 . 51 GLN HE21 H 6.44 0.05 2
613 . 51 GLN HE22 H 7.52 0.05 2
614 . 51 GLN C C 175.89 0.1 1
615 . 51 GLN CA C 57.63 0.1 1
616 . 51 GLN CB C 28.83 0.1 1
617 . 51 GLN CG C 32.86 0.1 1
618 . 51 GLN CD C 178.43 0.1 1
619 . 51 GLN N N 123.78 0.1 1
620 . 51 GLN NE2 N 109.22 0.1 1
621 . 52 CYS H H 8.92 0.05 1
622 . 52 CYS HA H 4.84 0.05 1
623 . 52 CYS HB2 H 2.86 0.05 2
624 . 52 CYS HB3 H 3.24 0.05 2
625 . 52 CYS C C 176.69 0.1 1
626 . 52 CYS CA C 59.32 0.1 1
627 . 52 CYS CB C 32.25 0.1 1
628 . 52 CYS N N 119.64 0.1 1
629 . 53 GLY H H 7.72 0.05 1
630 . 53 GLY HA2 H 3.82 0.05 2
631 . 53 GLY HA3 H 4.26 0.05 2
632 . 53 GLY C C 173.29 0.1 1
633 . 53 GLY CA C 46.72 0.1 1
634 . 53 GLY N N 111.27 0.1 1
635 . 54 ASN H H 8.26 0.05 1
636 . 54 ASN HA H 4.98 0.05 1
637 . 54 ASN HB2 H 2.80 0.05 2
638 . 54 ASN HB3 H 3.52 0.05 2
639 . 54 ASN HD21 H 7.20 0.05 2
640 . 54 ASN HD22 H 7.65 0.05 2
641 . 54 ASN C C 172.73 0.1 1
642 . 54 ASN CA C 52.91 0.1 1
643 . 54 ASN CB C 39.92 0.1 1
644 . 54 ASN CG C 176.54 0.1 1
645 . 54 ASN N N 118.85 0.1 1
646 . 54 ASN ND2 N 114.58 0.1 1
647 . 55 ILE H H 6.95 0.05 1
648 . 55 ILE HA H 4.47 0.05 1
649 . 55 ILE HB H 1.12 0.05 1
650 . 55 ILE HG12 H 0.87 0.05 1
651 . 55 ILE HG13 H 0.87 0.05 1
652 . 55 ILE HG2 H 0.36 0.05 1
653 . 55 ILE HD1 H 0.46 0.05 1
654 . 55 ILE C C 173.18 0.1 1
655 . 55 ILE CA C 60.92 0.1 1
656 . 55 ILE CB C 39.39 0.1 1
657 . 55 ILE CG1 C 28.01 0.1 1
658 . 55 ILE CG2 C 19.06 0.1 1
659 . 55 ILE CD1 C 13.96 0.1 1
660 . 55 ILE N N 117.28 0.1 1
661 . 56 PHE H H 8.69 0.05 1
662 . 56 PHE HA H 5.87 0.05 1
663 . 56 PHE HB2 H 2.16 0.05 2
664 . 56 PHE HB3 H 3.39 0.05 2
665 . 56 PHE HD1 H 7.24 0.05 1
666 . 56 PHE HD2 H 7.24 0.05 1
667 . 56 PHE HE1 H 7.07 0.05 1
668 . 56 PHE HE2 H 7.07 0.05 1
669 . 56 PHE HZ H 7.50 0.05 1
670 . 56 PHE C C 175.26 0.1 1
671 . 56 PHE CA C 56.45 0.1 1
672 . 56 PHE CB C 46.17 0.1 1
673 . 56 PHE CD1 C 132.20 0.1 1
674 . 56 PHE CD2 C 132.20 0.1 1
675 . 56 PHE CE1 C 132.35 0.1 1
676 . 56 PHE CE2 C 132.35 0.1 1
677 . 56 PHE CZ C 131.35 0.1 1
678 . 56 PHE N N 122.78 0.1 1
679 . 57 CYS H H 9.82 0.05 1
680 . 57 CYS HA H 5.32 0.05 1
681 . 57 CYS HB2 H 2.67 0.05 2
682 . 57 CYS HB3 H 3.59 0.05 2
683 . 57 CYS C C 176.98 0.1 1
684 . 57 CYS CA C 58.23 0.1 1
685 . 57 CYS CB C 31.45 0.1 1
686 . 57 CYS N N 119.10 0.1 1
687 . 58 ALA H H 9.90 0.05 1
688 . 58 ALA HA H 3.38 0.05 1
689 . 58 ALA HB H 1.40 0.05 1
690 . 58 ALA C C 179.99 0.1 1
691 . 58 ALA CA C 54.97 0.1 1
692 . 58 ALA CB C 18.50 0.1 1
693 . 58 ALA N N 123.58 0.1 1
694 . 59 GLU H H 8.48 0.05 1
695 . 59 GLU HA H 3.98 0.05 1
696 . 59 GLU HB2 H 2.05 0.05 2
697 . 59 GLU HB3 H 2.36 0.05 2
698 . 59 GLU HG2 H 2.25 0.05 2
699 . 59 GLU HG3 H 2.46 0.05 2
700 . 59 GLU C C 178.90 0.1 1
701 . 59 GLU CA C 60.46 0.1 1
702 . 59 GLU CB C 29.27 0.1 1
703 . 59 GLU CG C 38.39 0.1 1
704 . 59 GLU N N 118.50 0.1 1
705 . 60 CYS H H 7.98 0.05 1
706 . 60 CYS HA H 4.20 0.05 1
707 . 60 CYS HB2 H 3.05 0.05 2
708 . 60 CYS HB3 H 3.36 0.05 2
709 . 60 CYS C C 173.60 0.1 1
710 . 60 CYS CA C 61.07 0.1 1
711 . 60 CYS CB C 31.18 0.1 1
712 . 60 CYS N N 121.80 0.1 1
713 . 61 SER H H 7.35 0.05 1
714 . 61 SER HA H 4.75 0.05 1
715 . 61 SER HB2 H 3.05 0.05 2
716 . 61 SER HB3 H 3.51 0.05 2
717 . 61 SER C C 172.69 0.1 1
718 . 61 SER CA C 56.70 0.1 1
719 . 61 SER CB C 61.85 0.1 1
720 . 61 SER N N 113.15 0.1 1
721 . 62 ALA H H 8.16 0.05 1
722 . 62 ALA HA H 4.18 0.05 1
723 . 62 ALA HB H 1.34 0.05 1
724 . 62 ALA C C 178.22 0.1 1
725 . 62 ALA CA C 52.80 0.1 1
726 . 62 ALA CB C 19.17 0.1 1
727 . 62 ALA N N 122.37 0.1 1
728 . 63 LYS H H 8.28 0.05 1
729 . 63 LYS HA H 4.20 0.05 1
730 . 63 LYS HB2 H 1.18 0.05 2
731 . 63 LYS HB3 H 1.44 0.05 2
732 . 63 LYS HG2 H 0.80 0.05 2
733 . 63 LYS HG3 H 0.88 0.05 2
734 . 63 LYS HD2 H 0.45 0.05 2
735 . 63 LYS HD3 H 0.49 0.05 2
736 . 63 LYS HE2 H 2.35 0.05 1
737 . 63 LYS HE3 H 2.35 0.05 1
738 . 63 LYS C C 174.60 0.1 1
739 . 63 LYS CA C 55.23 0.1 1
740 . 63 LYS CB C 33.80 0.1 1
741 . 63 LYS CG C 25.08 0.1 1
742 . 63 LYS CD C 28.34 0.1 1
743 . 63 LYS CE C 41.92 0.1 1
744 . 63 LYS N N 119.29 0.1 1
745 . 64 ASN H H 7.87 0.05 1
746 . 64 ASN HA H 5.64 0.05 1
747 . 64 ASN HB2 H 2.12 0.05 2
748 . 64 ASN HB3 H 2.39 0.05 2
749 . 64 ASN HD21 H 6.54 0.05 2
750 . 64 ASN HD22 H 7.17 0.05 2
751 . 64 ASN C C 174.62 0.1 1
752 . 64 ASN CA C 51.36 0.1 1
753 . 64 ASN CB C 42.70 0.1 1
754 . 64 ASN CG C 176.15 0.1 1
755 . 64 ASN N N 114.51 0.1 1
756 . 64 ASN ND2 N 112.61 0.1 1
757 . 65 ALA H H 9.29 0.05 1
758 . 65 ALA HA H 4.68 0.05 1
759 . 65 ALA HB H 1.29 0.05 1
760 . 65 ALA C C 175.92 0.1 1
761 . 65 ALA CA C 51.12 0.1 1
762 . 65 ALA CB C 23.99 0.1 1
763 . 65 ALA N N 120.91 0.1 1
764 . 66 LEU H H 8.44 0.05 1
765 . 66 LEU HA H 4.31 0.05 1
766 . 66 LEU HB2 H 1.55 0.05 2
767 . 66 LEU HB3 H 1.66 0.05 2
768 . 66 LEU HG H 1.48 0.05 1
769 . 66 LEU HD1 H 0.67 0.05 2
770 . 66 LEU HD2 H 0.79 0.05 2
771 . 66 LEU C C 176.48 0.1 1
772 . 66 LEU CA C 55.27 0.1 1
773 . 66 LEU CB C 42.14 0.1 1
774 . 66 LEU CG C 27.21 0.1 1
775 . 66 LEU CD1 C 24.00 0.1 2
776 . 66 LEU CD2 C 24.88 0.1 2
777 . 66 LEU N N 121.44 0.1 1
778 . 67 THR H H 8.34 0.05 1
779 . 67 THR HA H 4.83 0.05 1
780 . 67 THR HB H 4.61 0.05 1
781 . 67 THR HG2 H 1.03 0.05 1
782 . 67 THR CA C 59.07 0.1 1
783 . 67 THR CB C 68.86 0.1 1
784 . 67 THR CG2 C 21.99 0.1 1
785 . 67 THR N N 115.39 0.1 1
786 . 68 PRO HA H 4.35 0.05 1
787 . 68 PRO HB2 H 1.93 0.05 2
788 . 68 PRO HB3 H 2.40 0.05 2
789 . 68 PRO HG2 H 1.97 0.05 2
790 . 68 PRO HG3 H 2.13 0.05 2
791 . 68 PRO HD2 H 3.74 0.05 2
792 . 68 PRO HD3 H 3.89 0.05 2
793 . 68 PRO C C 177.45 0.1 1
794 . 68 PRO CA C 64.78 0.1 1
795 . 68 PRO CB C 32.01 0.1 1
796 . 68 PRO CG C 27.89 0.1 1
797 . 68 PRO CD C 50.72 0.1 1
798 . 69 SER H H 7.75 0.05 1
799 . 69 SER HA H 4.50 0.05 1
800 . 69 SER HB2 H 3.86 0.05 2
801 . 69 SER HB3 H 3.97 0.05 2
802 . 69 SER C C 174.11 0.1 1
803 . 69 SER CA C 58.43 0.1 1
804 . 69 SER CB C 64.11 0.1 1
805 . 69 SER N N 108.77 0.1 1
806 . 70 SER H H 7.75 0.05 1
807 . 70 SER HA H 4.67 0.05 1
808 . 70 SER HB2 H 3.93 0.05 2
809 . 70 SER HB3 H 4.00 0.05 2
810 . 70 SER CA C 57.90 0.1 1
811 . 70 SER CB C 64.77 0.1 1
812 . 70 SER N N 117.16 0.1 1
813 . 71 LYS H H 8.73 0.05 1
814 . 71 LYS HA H 4.29 0.05 1
815 . 71 LYS HB2 H 1.78 0.05 2
816 . 71 LYS HB3 H 1.97 0.05 2
817 . 71 LYS HG2 H 1.42 0.05 2
818 . 71 LYS HG3 H 1.50 0.05 2
819 . 71 LYS HD2 H 1.66 0.05 1
820 . 71 LYS HD3 H 1.66 0.05 1
821 . 71 LYS HE2 H 2.98 0.05 1
822 . 71 LYS HE3 H 2.98 0.05 1
823 . 71 LYS C C 175.80 0.1 1
824 . 71 LYS CA C 56.81 0.1 1
825 . 71 LYS CB C 32.47 0.1 1
826 . 71 LYS CG C 25.09 0.1 1
827 . 71 LYS CD C 29.04 0.1 1
828 . 71 LYS CE C 42.22 0.1 1
829 . 71 LYS N N 122.29 0.1 1
830 . 72 LYS H H 7.86 0.05 1
831 . 72 LYS HA H 4.75 0.05 1
832 . 72 LYS HB2 H 1.67 0.05 2
833 . 72 LYS HB3 H 1.80 0.05 2
834 . 72 LYS HG2 H 1.37 0.05 1
835 . 72 LYS HG3 H 1.37 0.05 1
836 . 72 LYS HD2 H 1.67 0.05 1
837 . 72 LYS HD3 H 1.67 0.05 1
838 . 72 LYS HE2 H 3.57 0.05 2
839 . 72 LYS HE3 H 3.84 0.05 2
840 . 72 LYS CA C 53.02 0.1 1
841 . 72 LYS CB C 33.34 0.1 1
842 . 72 LYS N N 118.27 0.1 1
843 . 73 PRO HA H 4.15 0.05 1
844 . 73 PRO HB2 H 1.73 0.05 2
845 . 73 PRO HB3 H 1.90 0.05 2
846 . 73 PRO HG2 H 1.83 0.05 2
847 . 73 PRO HG3 H 2.12 0.05 2
848 . 73 PRO HD2 H 3.57 0.05 2
849 . 73 PRO HD3 H 3.85 0.05 2
850 . 73 PRO C C 176.13 0.1 1
851 . 73 PRO CA C 63.38 0.1 1
852 . 73 PRO CB C 32.08 0.1 1
853 . 73 PRO CG C 28.12 0.1 1
854 . 73 PRO CD C 50.62 0.1 1
855 . 74 VAL H H 8.68 0.05 1
856 . 74 VAL HA H 4.69 0.05 1
857 . 74 VAL HB H 2.18 0.05 1
858 . 74 VAL HG1 H 0.94 0.05 2
859 . 74 VAL HG2 H 1.01 0.05 2
860 . 74 VAL C C 174.29 0.1 1
861 . 74 VAL CA C 59.17 0.1 1
862 . 74 VAL CB C 37.61 0.1 1
863 . 74 VAL CG1 C 19.32 0.1 2
864 . 74 VAL CG2 C 22.35 0.1 2
865 . 74 VAL N N 117.44 0.1 1
866 . 75 ARG H H 8.25 0.05 1
867 . 75 ARG HA H 4.34 0.05 1
868 . 75 ARG HB2 H 1.77 0.05 2
869 . 75 ARG HB3 H 2.05 0.05 2
870 . 75 ARG HG2 H 1.11 0.05 2
871 . 75 ARG HG3 H 2.21 0.05 2
872 . 75 ARG HD2 H 3.26 0.05 2
873 . 75 ARG HD3 H 3.39 0.05 2
874 . 75 ARG HE H 7.53 0.05 1
875 . 75 ARG C C 175.60 0.1 1
876 . 75 ARG CA C 57.68 0.1 1
877 . 75 ARG CB C 31.72 0.1 1
878 . 75 ARG CG C 28.41 0.1 1
879 . 75 ARG CD C 43.37 0.1 1
880 . 75 ARG N N 122.00 0.1 1
881 . 75 ARG NE N 84.05 0.1 1
882 . 76 VAL H H 7.90 0.05 1
883 . 76 VAL HA H 5.96 0.05 1
884 . 76 VAL HB H 2.29 0.05 1
885 . 76 VAL HG1 H 0.77 0.05 2
886 . 76 VAL HG2 H 0.92 0.05 2
887 . 76 VAL C C 174.96 0.1 1
888 . 76 VAL CA C 57.36 0.1 1
889 . 76 VAL CB C 37.31 0.1 1
890 . 76 VAL CG1 C 19.77 0.1 2
891 . 76 VAL CG2 C 22.39 0.1 2
892 . 76 VAL N N 117.23 0.1 1
893 . 77 CYS H H 9.23 0.05 1
894 . 77 CYS HA H 4.51 0.05 1
895 . 77 CYS HB2 H 1.30 0.05 2
896 . 77 CYS HB3 H 2.16 0.05 2
897 . 77 CYS C C 175.39 0.1 1
898 . 77 CYS CA C 56.93 0.1 1
899 . 77 CYS CB C 30.20 0.1 1
900 . 77 CYS N N 118.44 0.1 1
901 . 78 ASP H H 7.61 0.05 1
902 . 78 ASP HA H 4.07 0.05 1
903 . 78 ASP HB2 H 2.55 0.05 1
904 . 78 ASP HB3 H 2.55 0.05 1
905 . 78 ASP C C 178.18 0.1 1
906 . 78 ASP CA C 58.07 0.1 1
907 . 78 ASP CB C 39.90 0.1 1
908 . 78 ASP N N 118.39 0.1 1
909 . 79 ALA H H 8.26 0.05 1
910 . 79 ALA HA H 4.15 0.05 1
911 . 79 ALA HB H 1.54 0.05 1
912 . 79 ALA C C 180.93 0.1 1
913 . 79 ALA CA C 56.08 0.1 1
914 . 79 ALA CB C 18.70 0.1 1
915 . 79 ALA N N 123.60 0.1 1
916 . 80 CYS H H 9.01 0.05 1
917 . 80 CYS HA H 3.90 0.05 1
918 . 80 CYS HB2 H 2.49 0.05 2
919 . 80 CYS HB3 H 3.01 0.05 2
920 . 80 CYS C C 177.99 0.1 1
921 . 80 CYS CA C 65.30 0.1 1
922 . 80 CYS CB C 29.35 0.1 1
923 . 80 CYS N N 122.96 0.1 1
924 . 81 PHE H H 8.80 0.05 1
925 . 81 PHE HA H 3.62 0.05 1
926 . 81 PHE HB2 H 2.95 0.05 2
927 . 81 PHE HB3 H 3.18 0.05 2
928 . 81 PHE HD1 H 6.96 0.05 1
929 . 81 PHE HD2 H 6.96 0.05 1
930 . 81 PHE HE1 H 7.39 0.05 1
931 . 81 PHE HE2 H 7.39 0.05 1
932 . 81 PHE HZ H 7.30 0.05 1
933 . 81 PHE C C 177.65 0.1 1
934 . 81 PHE CA C 63.09 0.1 1
935 . 81 PHE CB C 38.60 0.1 1
936 . 81 PHE CD1 C 132.04 0.1 1
937 . 81 PHE CD2 C 132.04 0.1 1
938 . 81 PHE CE1 C 131.73 0.1 1
939 . 81 PHE CE2 C 131.73 0.1 1
940 . 81 PHE CZ C 130.49 0.1 1
941 . 81 PHE N N 119.25 0.1 1
942 . 82 ASN HA H 4.32 0.05 1
943 . 82 ASN HB2 H 2.90 0.05 1
944 . 82 ASN HB3 H 2.90 0.05 1
945 . 82 ASN HD21 H 6.90 0.05 2
946 . 82 ASN HD22 H 7.68 0.05 2
947 . 82 ASN C C 177.94 0.1 1
948 . 82 ASN CA C 56.00 0.1 1
949 . 82 ASN CB C 38.39 0.1 1
950 . 82 ASN CG C 176.22 0.1 1
951 . 82 ASN N N 116.26 0.1 1
952 . 82 ASN ND2 N 112.96 0.1 1
953 . 83 ASP H H 7.85 0.05 1
954 . 83 ASP HA H 4.40 0.05 1
955 . 83 ASP HB2 H 2.67 0.05 2
956 . 83 ASP HB3 H 2.76 0.05 2
957 . 83 ASP C C 177.94 0.1 1
958 . 83 ASP CA C 56.72 0.1 1
959 . 83 ASP CB C 41.17 0.1 1
960 . 83 ASP N N 120.71 0.1 1
961 . 84 LEU H H 7.80 0.05 1
962 . 84 LEU HA H 4.13 0.05 1
963 . 84 LEU HB2 H 1.42 0.05 2
964 . 84 LEU HB3 H 1.52 0.05 2
965 . 84 LEU HG H 1.72 0.05 1
966 . 84 LEU HD1 H 0.65 0.05 2
967 . 84 LEU HD2 H 0.85 0.05 2
968 . 84 LEU C C 177.76 0.1 1
969 . 84 LEU CA C 55.91 0.1 1
970 . 84 LEU CB C 42.41 0.1 1
971 . 84 LEU CG C 26.72 0.1 1
972 . 84 LEU CD1 C 26.32 0.1 2
973 . 84 LEU CD2 C 22.62 0.1 2
974 . 84 LEU N N 118.90 0.1 1
975 . 85 GLN H H 7.55 0.05 1
976 . 85 GLN HA H 4.07 0.05 1
977 . 85 GLN HB2 H 1.78 0.05 2
978 . 85 GLN HB3 H 1.96 0.05 2
979 . 85 GLN HG2 H 2.03 0.05 2
980 . 85 GLN HG3 H 2.18 0.05 2
981 . 85 GLN HE21 H 6.55 0.05 2
982 . 85 GLN HE22 H 6.79 0.05 2
983 . 85 GLN C C 175.79 0.1 1
984 . 85 GLN CA C 55.77 0.1 1
985 . 85 GLN CB C 28.99 0.1 1
986 . 85 GLN CG C 33.45 0.1 1
987 . 85 GLN CD C 180.44 0.1 1
988 . 85 GLN N N 117.79 0.1 1
989 . 85 GLN NE2 N 113.18 0.1 1
990 . 86 GLY H H 7.61 0.05 1
991 . 86 GLY HA2 H 3.69 0.05 1
992 . 86 GLY HA3 H 3.69 0.05 1
993 . 86 GLY CA C 46.32 0.1 1
994 . 86 GLY N N 114.28 0.1 1
stop_
save_
save_shift_set_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $Ex-cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name PtdIns3P
_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 PTDINS3P C1' C 78.48 0.1 1
2 . 1 PTDINS3P C2' C 73.71 0.1 1
3 . 1 PTDINS3P C3' C 76.47 0.1 1
4 . 1 PTDINS3P C4' C 75.15 0.1 1
5 . 1 PTDINS3P C5' C 77.43 0.1 1
6 . 1 PTDINS3P C6' C 74.03 0.1 1
7 . 1 PTDINS3P H1' H 4.10 0.05 1
8 . 1 PTDINS3P H2' H 4.43 0.05 1
9 . 1 PTDINS3P H3' H 4.21 0.05 1
10 . 1 PTDINS3P H4' H 4.02 0.05 1
11 . 1 PTDINS3P H5' H 3.26 0.05 1
12 . 1 PTDINS3P H6' H 3.80 0.05 1
13 . 1 PTDINS3P P2 P -1.78 0.1 1
14 . 1 PTDINS3P P1 P -2.17 0.1 1
15 . 1 PTDINS3P C3 C 66.65 0.1 1
16 . 1 PTDINS3P C2 C 73.66 0.1 1
17 . 1 PTDINS3P C1 C 65.48 0.1 1
18 . 1 PTDINS3P H32 H 4.13 0.05 2
19 . 1 PTDINS3P H33 H 4.13 0.05 2
20 . 1 PTDINS3P H2 H 5.36 0.05 1
21 . 1 PTDINS3P H12 H 4.46 0.05 1
22 . 1 PTDINS3P H13 H 4.32 0.05 1
23 . 1 PTDINS3P C5 C 38.59 0.1 1
24 . 1 PTDINS3P C6 C 20.71 0.1 1
25 . 1 PTDINS3P C7 C 15.55 0.1 1
26 . 1 PTDINS3P H52 H 2.43 0.05 2
27 . 1 PTDINS3P H53 H 2.43 0.05 2
28 . 1 PTDINS3P H62 H 1.64 0.05 2
29 . 1 PTDINS3P H63 H 1.64 0.05 2
30 . 1 PTDINS3P H71 H 0.94 0.05 2
31 . 1 PTDINS3P H72 H 0.94 0.05 2
32 . 1 PTDINS3P H73 H 0.94 0.05 2
33 . 1 PTDINS3P C9 C 38.45 0.1 2
34 . 1 PTDINS3P C10 C 20.71 0.1 2
35 . 1 PTDINS3P C11 C 15.55 0.1 2
36 . 1 PTDINS3P H92 H 2.40 0.05 2
37 . 1 PTDINS3P H93 H 2.40 0.05 2
38 . 1 PTDINS3P H102 H 1.64 0.05 2
39 . 1 PTDINS3P H103 H 1.64 0.05 2
40 . 1 PTDINS3P H111 H 0.94 0.05 2
41 . 1 PTDINS3P H112 H 0.94 0.05 2
42 . 1 PTDINS3P H113 H 0.94 0.05 2
stop_
save_