data_5625
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Sequential assignment of the ferricytochrome c3 from Desulfovibrio vulgaris
Hildenborough
;
_BMRB_accession_number 5625
_BMRB_flat_file_name bmr5625.str
_Entry_type original
_Submission_date 2002-12-16
_Accession_date 2002-12-17
_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 Messias Ana C. .
2 Aguiar Antonio P. .
3 Turner David L. .
4 Xavier Antonio V. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 5
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 666
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2007-11-05 update BMRB 'complete the entry citation'
2006-01-24 original author 'original release'
stop_
loop_
_Related_BMRB_accession_number
_Relationship
5239 'assignments of ferri-cytochrome c3 by CNRS.'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Solution structures of tetrahaem ferricytochrome c3 from Desulfovibrio vulgaris
(Hildenborough) and its K45Q mutant: The molecular basis of cooperativity
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 16527248
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Messiasa Ana C. .
2 Aguiara Antonio P. .
3 Brennana Lorraine . .
4 Salgueiroa Carlos A. .
5 Saraivaa Ligia M. .
6 Xaviera Antonio V. .
7 Turner David L. .
stop_
_Journal_abbreviation 'Biochim. Biophys. Acta.'
_Journal_volume 1757
_Journal_issue 2
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 143
_Page_last 153
_Year 2006
_Details .
save_
##################################
# Molecular system description #
##################################
save_system_cyt_c3
_Saveframe_category molecular_system
_Mol_system_name 'cytochrome c3'
_Abbreviation_common 'cyt c3'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'cytochrome c3' $cyt_c3
'heme, I' $HEC
'heme, II' $HEC
'heme, III' $HEC
'heme, IV' $HEC
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic yes
_System_thiol_state 'all other bound'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_cyt_c3
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'cytochrome c3'
_Abbreviation_common 'cyt c3'
_Molecular_mass 14000
_Mol_thiol_state 'all other bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 107
_Mol_residue_sequence
;
APKAPADGLKMEATKQPVVF
NHSTHKSVKCGDCHHPVNGK
EDYRKCGTAGCHDSMDKKDK
SAKGYYHVMHDKNTKFKSCV
GCHVEVAGADAAKKKDLTGC
KKSKCHE
;
loop_
_Residue_seq_code
_Residue_label
1 ALA 2 PRO 3 LYS 4 ALA 5 PRO
6 ALA 7 ASP 8 GLY 9 LEU 10 LYS
11 MET 12 GLU 13 ALA 14 THR 15 LYS
16 GLN 17 PRO 18 VAL 19 VAL 20 PHE
21 ASN 22 HIS 23 SER 24 THR 25 HIS
26 LYS 27 SER 28 VAL 29 LYS 30 CYS
31 GLY 32 ASP 33 CYS 34 HIS 35 HIS
36 PRO 37 VAL 38 ASN 39 GLY 40 LYS
41 GLU 42 ASP 43 TYR 44 ARG 45 LYS
46 CYS 47 GLY 48 THR 49 ALA 50 GLY
51 CYS 52 HIS 53 ASP 54 SER 55 MET
56 ASP 57 LYS 58 LYS 59 ASP 60 LYS
61 SER 62 ALA 63 LYS 64 GLY 65 TYR
66 TYR 67 HIS 68 VAL 69 MET 70 HIS
71 ASP 72 LYS 73 ASN 74 THR 75 LYS
76 PHE 77 LYS 78 SER 79 CYS 80 VAL
81 GLY 82 CYS 83 HIS 84 VAL 85 GLU
86 VAL 87 ALA 88 GLY 89 ALA 90 ASP
91 ALA 92 ALA 93 LYS 94 LYS 95 LYS
96 ASP 97 LEU 98 THR 99 GLY 100 CYS
101 LYS 102 LYS 103 SER 104 LYS 105 CYS
106 HIS 107 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-10-26
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 4291 cytochrome_c3_peptide 100.00 107 100.00 100.00 6.34e-69
BMRB 5239 c3 100.00 107 100.00 100.00 6.34e-69
BMRB 6634 cyt_c3 100.00 107 99.07 100.00 1.17e-68
PDB 1A2I "Solution Structure Of Desulfovibrio Vulgaris (Hildenborough) Ferrocytochrome C3, Nmr, 20 Structures" 100.00 107 100.00 100.00 6.34e-69
PDB 1GX7 "Best Model Of The Electron Transfer Complex Between Cytochrome C3 And [fe]-Hydrogenase" 100.00 107 100.00 100.00 6.34e-69
PDB 1MDV "Key Role Of Phenylalanine 20 In Cytochrome C3: Structure, Stability And Function Studies" 100.00 107 99.07 99.07 2.22e-68
PDB 2BPN "Solution Structure Of Desulfovibrio Vulgaris (Hildenborough) Ferricytochrome C3, Nmr, 20 Structures" 100.00 107 100.00 100.00 6.34e-69
PDB 2CTH "Cytochrome C3 From Desulfovibrio Vulgaris Hildenborough" 100.00 107 100.00 100.00 6.34e-69
PDB 2CYM "Effects Of Amino Acid Substitution On Three-Dimensional Structure: An X-Ray Analysis Of Cytochrome C3 From Desulfovibrio Vulgar" 100.00 107 100.00 100.00 6.34e-69
EMBL CAA27847 "unnamed protein product [Desulfovibrio vulgaris str. Hildenborough]" 100.00 129 100.00 100.00 2.84e-69
GB AAS97641 "cytochrome c3 [Desulfovibrio vulgaris str. Hildenborough]" 100.00 129 100.00 100.00 2.84e-69
GB ABM27239 "cytochrome c, class III [Desulfovibrio vulgaris DP4]" 100.00 129 100.00 100.00 2.84e-69
GB ADP88070 "Cytochrome c, class III, conserved region [Desulfovibrio vulgaris RCH1]" 100.00 129 100.00 100.00 2.84e-69
REF WP_010940429 "cytochrome C [Desulfovibrio vulgaris]" 100.00 129 100.00 100.00 2.84e-69
REF YP_005703708 "cytochrome c, class III, conserved region [Desulfovibrio vulgaris RCH1]" 100.00 129 100.00 100.00 2.84e-69
REF YP_012381 "cytochrome c3 [Desulfovibrio vulgaris str. Hildenborough]" 100.00 129 100.00 100.00 2.84e-69
REF YP_965666 "cytochrome C class III [Desulfovibrio vulgaris DP4]" 100.00 129 100.00 100.00 2.84e-69
SP P00131 "RecName: Full=Cytochrome c3; Flags: Precursor [Desulfovibrio vulgaris str. Hildenborough]" 100.00 129 100.00 100.00 2.84e-69
stop_
save_
#############
# Ligands #
#############
save_HEC
_Saveframe_category ligand
_Mol_type non-polymer
_Name_common "HEC (HEME C)"
_BMRB_code .
_PDB_code HEC
_Molecular_mass 618.503
_Mol_charge 0
_Mol_paramagnetic .
_Mol_aromatic yes
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Fri Jun 10 14:10:11 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
FE FE FE . 0 . ?
CHA CHA C . 0 . ?
CHB CHB C . 0 . ?
CHC CHC C . 0 . ?
CHD CHD C . 0 . ?
NA NA N . 0 . ?
C1A C1A C . 0 . ?
C2A C2A C . 0 . ?
C3A C3A C . 0 . ?
C4A C4A C . 0 . ?
CMA CMA C . 0 . ?
CAA CAA C . 0 . ?
CBA CBA C . 0 . ?
CGA CGA C . 0 . ?
O1A O1A O . 0 . ?
O2A O2A O . 0 . ?
NB NB N . 0 . ?
C1B C1B C . 0 . ?
C2B C2B C . 0 . ?
C3B C3B C . 0 . ?
C4B C4B C . 0 . ?
CMB CMB C . 0 . ?
CAB CAB C . 0 . ?
CBB CBB C . 0 . ?
NC NC N . 0 . ?
C1C C1C C . 0 . ?
C2C C2C C . 0 . ?
C3C C3C C . 0 . ?
C4C C4C C . 0 . ?
CMC CMC C . 0 . ?
CAC CAC C . 0 . ?
CBC CBC C . 0 . ?
ND ND N . 0 . ?
C1D C1D C . 0 . ?
C2D C2D C . 0 . ?
C3D C3D C . 0 . ?
C4D C4D C . 0 . ?
CMD CMD C . 0 . ?
CAD CAD C . 0 . ?
CBD CBD C . 0 . ?
CGD CGD C . 0 . ?
O1D O1D O . 0 . ?
O2D O2D O . 0 . ?
HHA HHA H . 0 . ?
HHB HHB H . 0 . ?
HHC HHC H . 0 . ?
HHD HHD H . 0 . ?
HMA1 HMA1 H . 0 . ?
HMA2 HMA2 H . 0 . ?
HMA3 HMA3 H . 0 . ?
HAA1 HAA1 H . 0 . ?
HAA2 HAA2 H . 0 . ?
HBA1 HBA1 H . 0 . ?
HBA2 HBA2 H . 0 . ?
H2A H2A H . 0 . ?
HMB1 HMB1 H . 0 . ?
HMB2 HMB2 H . 0 . ?
HMB3 HMB3 H . 0 . ?
HAB HAB H . 0 . ?
HBB1 HBB1 H . 0 . ?
HBB2 HBB2 H . 0 . ?
HBB3 HBB3 H . 0 . ?
HMC1 HMC1 H . 0 . ?
HMC2 HMC2 H . 0 . ?
HMC3 HMC3 H . 0 . ?
HAC HAC H . 0 . ?
HBC1 HBC1 H . 0 . ?
HBC2 HBC2 H . 0 . ?
HBC3 HBC3 H . 0 . ?
HMD1 HMD1 H . 0 . ?
HMD2 HMD2 H . 0 . ?
HMD3 HMD3 H . 0 . ?
HAD1 HAD1 H . 0 . ?
HAD2 HAD2 H . 0 . ?
HBD1 HBD1 H . 0 . ?
HBD2 HBD2 H . 0 . ?
H2D H2D 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 FE NA ? ?
SING FE NB ? ?
SING FE NC ? ?
SING FE ND ? ?
DOUB CHA C1A ? ?
SING CHA C4D ? ?
SING CHA HHA ? ?
DOUB CHB C4A ? ?
SING CHB C1B ? ?
SING CHB HHB ? ?
DOUB CHC C4B ? ?
SING CHC C1C ? ?
SING CHC HHC ? ?
DOUB CHD C4C ? ?
SING CHD C1D ? ?
SING CHD HHD ? ?
SING NA C1A ? ?
SING NA C4A ? ?
SING C1A C2A ? ?
DOUB C2A C3A ? ?
SING C2A CAA ? ?
SING C3A C4A ? ?
SING C3A CMA ? ?
SING CMA HMA1 ? ?
SING CMA HMA2 ? ?
SING CMA HMA3 ? ?
SING CAA CBA ? ?
SING CAA HAA1 ? ?
SING CAA HAA2 ? ?
SING CBA CGA ? ?
SING CBA HBA1 ? ?
SING CBA HBA2 ? ?
DOUB CGA O1A ? ?
SING CGA O2A ? ?
SING O2A H2A ? ?
SING NB C1B ? ?
SING NB C4B ? ?
DOUB C1B C2B ? ?
SING C2B C3B ? ?
SING C2B CMB ? ?
SING C3B C4B ? ?
DOUB C3B CAB ? ?
SING CMB HMB1 ? ?
SING CMB HMB2 ? ?
SING CMB HMB3 ? ?
SING CAB CBB ? ?
SING CAB HAB ? ?
SING CBB HBB1 ? ?
SING CBB HBB2 ? ?
SING CBB HBB3 ? ?
SING NC C1C ? ?
SING NC C4C ? ?
DOUB C1C C2C ? ?
SING C2C C3C ? ?
SING C2C CMC ? ?
SING C3C C4C ? ?
DOUB C3C CAC ? ?
SING CMC HMC1 ? ?
SING CMC HMC2 ? ?
SING CMC HMC3 ? ?
SING CAC CBC ? ?
SING CAC HAC ? ?
SING CBC HBC1 ? ?
SING CBC HBC2 ? ?
SING CBC HBC3 ? ?
SING ND C1D ? ?
SING ND C4D ? ?
DOUB C1D C2D ? ?
SING C2D C3D ? ?
SING C2D CMD ? ?
DOUB C3D C4D ? ?
SING C3D CAD ? ?
SING CMD HMD1 ? ?
SING CMD HMD2 ? ?
SING CMD HMD3 ? ?
SING CAD CBD ? ?
SING CAD HAD1 ? ?
SING CAD HAD2 ? ?
SING CBD CGD ? ?
SING CBD HBD1 ? ?
SING CBD HBD2 ? ?
DOUB CGD O1D ? ?
SING CGD O2D ? ?
SING O2D H2D ? ?
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
_Strain
_Fraction
$cyt_c3 'Desulfovibrio vulgaris Hildenborough' 881 Bacteria . Desulfovibrio vulgaris Hildenborough periplasm
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
$cyt_c3 'purified from the natural source' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$cyt_c3 2.7 mM .
ampicillin 127 uM .
kanamicin 78 uM .
chloramphenicol 141 uM .
H2O 92 % .
D2O 8 % .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$cyt_c3 2.7 mM .
ampicillin 127 uM .
kanamicin 78 uM .
chloramphenicol 141 uM .
D2O 100 % .
stop_
save_
############################
# Computer software used #
############################
save_XEASY
_Saveframe_category software
_Name XEASY
_Version .
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer BRUKER
_Model DRX
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D-1H-NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name 2D-1H-NOESY
_Sample_label .
save_
save_2D-1H-TOCSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name 2D-1H-TOCSY
_Sample_label .
save_
save_2D-1H-COSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name 2D-1H-COSY
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name 2D-1H-NOESY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name 2D-1H-TOCSY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name 2D-1H-COSY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH* 7.1 0.1 pH
temperature 303 1 K
stop_
save_
save_conditions_2
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH* 7.1 0.1 pH
temperature 303 1 K
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
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
H2O H 1 protons ppm 4.7 internal direct . . . 1.0 $entry_citation $entry_citation
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_
_Experiment_label
2D-1H-NOESY
2D-1H-TOCSY
2D-1H-COSY
stop_
_Sample_conditions_label $conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'cytochrome c3'
_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 HA H 3.55 0.01 1
2 . 1 ALA HB H 0.65 0.01 1
3 . 2 PRO HA H 3.31 0.01 1
4 . 2 PRO HB2 H -0.45 0.01 2
5 . 2 PRO HB3 H 0.72 0.01 2
6 . 2 PRO HG2 H -0.42 0.01 2
7 . 2 PRO HG3 H 0.44 0.01 2
8 . 2 PRO HD2 H 2.57 0.01 2
9 . 2 PRO HD3 H 1.58 0.01 2
10 . 3 LYS H H 6.59 0.01 1
11 . 3 LYS HA H 2.63 0.01 1
12 . 3 LYS HB2 H 0.72 0.01 2
13 . 3 LYS HG2 H 0.61 0.01 2
14 . 3 LYS HD2 H 1.08 0.01 2
15 . 3 LYS HE2 H 2.58 0.01 2
16 . 4 ALA H H 6.58 0.01 1
17 . 4 ALA HA H -2.52 0.01 1
18 . 4 ALA HB H 0.22 0.01 1
19 . 5 PRO HA H 4.51 0.01 1
20 . 5 PRO HB2 H 2.39 0.01 2
21 . 5 PRO HB3 H 3.62 0.01 2
22 . 5 PRO HG2 H 3.78 0.01 2
23 . 5 PRO HG3 H 2.65 0.01 2
24 . 5 PRO HD2 H -1.84 0.01 1
25 . 5 PRO HD3 H -1.84 0.01 1
26 . 6 ALA H H 8.56 0.01 1
27 . 6 ALA HA H 4.97 0.01 1
28 . 6 ALA HB H 1.88 0.01 1
29 . 7 ASP H H 9.46 0.01 1
30 . 7 ASP HA H 6.28 0.01 1
31 . 7 ASP HB2 H 3.09 0.01 2
32 . 7 ASP HB3 H 3.39 0.01 2
33 . 8 GLY H H 9.03 0.01 1
34 . 8 GLY HA2 H 3.48 0.01 2
35 . 8 GLY HA3 H 4.25 0.01 2
36 . 9 LEU H H 7.47 0.01 1
37 . 9 LEU HA H 4.33 0.01 1
38 . 9 LEU HB2 H 2.40 0.01 2
39 . 9 LEU HB3 H 2.52 0.01 2
40 . 9 LEU HG H 2.19 0.01 1
41 . 9 LEU HD1 H 1.00 0.01 2
42 . 9 LEU HD2 H 1.62 0.01 2
43 . 10 LYS H H 8.64 0.01 1
44 . 10 LYS HA H 4.05 0.01 1
45 . 10 LYS HB2 H 1.43 0.01 2
46 . 10 LYS HB3 H 1.16 0.01 2
47 . 10 LYS HG2 H 1.03 0.01 1
48 . 10 LYS HG3 H 1.03 0.01 1
49 . 10 LYS HD2 H 1.54 0.01 1
50 . 10 LYS HD3 H 1.54 0.01 1
51 . 10 LYS HE2 H 2.88 0.01 2
52 . 10 LYS HE3 H 2.84 0.01 2
53 . 11 MET H H 8.51 0.01 1
54 . 11 MET HA H 3.58 0.01 1
55 . 11 MET HB2 H 0.62 0.01 2
56 . 11 MET HB3 H 0.99 0.01 2
57 . 11 MET HG2 H 0.82 0.01 1
58 . 11 MET HG3 H 0.82 0.01 1
59 . 11 MET HE H -0.59 0.01 1
60 . 12 GLU H H 8.08 0.01 1
61 . 12 GLU HA H 4.80 0.01 1
62 . 12 GLU HB2 H 1.49 0.01 2
63 . 12 GLU HB3 H 1.50 0.01 2
64 . 12 GLU HG2 H 2.01 0.01 2
65 . 13 ALA H H 9.84 0.01 1
66 . 13 ALA HA H 4.25 0.01 1
67 . 13 ALA HB H 1.12 0.01 1
68 . 14 THR H H 10.12 0.01 1
69 . 14 THR HA H 5.03 0.01 1
70 . 14 THR HB H 4.81 0.01 1
71 . 14 THR HG2 H 1.61 0.01 1
72 . 14 THR HG1 H 7.34 0.01 1
73 . 15 LYS H H 8.42 0.01 1
74 . 15 LYS HA H 4.58 0.01 1
75 . 15 LYS HB2 H 2.08 0.01 1
76 . 15 LYS HB3 H 2.08 0.01 1
77 . 15 LYS HG2 H 2.32 0.01 2
78 . 15 LYS HG3 H 1.74 0.01 2
79 . 15 LYS HD2 H 1.83 0.01 1
80 . 15 LYS HD3 H 1.83 0.01 1
81 . 15 LYS HE2 H 3.15 0.01 1
82 . 15 LYS HE3 H 3.15 0.01 1
83 . 16 GLN H H 9.30 0.01 1
84 . 16 GLN HA H 5.89 0.01 1
85 . 16 GLN HB2 H 3.56 0.01 2
86 . 16 GLN HB3 H 3.36 0.01 2
87 . 16 GLN HG2 H 2.67 0.01 2
88 . 16 GLN HG3 H 5.50 0.01 2
89 . 17 PRO HA H 4.85 0.01 1
90 . 17 PRO HB2 H 2.21 0.01 2
91 . 17 PRO HB3 H 1.75 0.01 2
92 . 17 PRO HG2 H 2.08 0.01 1
93 . 17 PRO HG3 H 2.08 0.01 1
94 . 17 PRO HD2 H 4.13 0.01 2
95 . 17 PRO HD3 H 3.71 0.01 2
96 . 18 VAL H H 7.84 0.01 1
97 . 18 VAL HA H 4.17 0.01 1
98 . 18 VAL HB H -0.88 0.01 1
99 . 18 VAL HG1 H -1.31 0.01 2
100 . 18 VAL HG2 H -2.07 0.01 2
101 . 19 VAL H H 7.60 0.01 1
102 . 19 VAL HA H 3.87 0.01 1
103 . 19 VAL HB H 1.44 0.01 1
104 . 19 VAL HG1 H 0.66 0.01 2
105 . 19 VAL HG2 H 0.41 0.01 2
106 . 20 PHE H H 8.97 0.01 1
107 . 20 PHE HA H 3.48 0.01 1
108 . 20 PHE HB2 H 1.55 0.01 2
109 . 20 PHE HB3 H 0.79 0.01 2
110 . 20 PHE HD1 H 6.00 0.01 3
111 . 20 PHE HD2 H 5.08 0.01 3
112 . 21 ASN H H 9.03 0.01 1
113 . 21 ASN HA H 6.15 0.01 1
114 . 21 ASN HB2 H 2.92 0.01 1
115 . 21 ASN HB3 H 2.92 0.01 1
116 . 21 ASN HD21 H 7.98 0.01 2
117 . 21 ASN HD22 H 5.93 0.01 2
118 . 22 HIS H H 11.89 0.01 1
119 . 22 HIS HA H 8.86 0.01 1
120 . 22 HIS HB2 H 10.68 0.01 2
121 . 22 HIS HB3 H 9.24 0.01 2
122 . 23 SER H H 11.94 0.01 1
123 . 23 SER HA H 5.52 0.01 1
124 . 23 SER HB2 H 4.97 0.01 2
125 . 23 SER HB3 H 4.52 0.01 2
126 . 24 THR H H 8.10 0.01 1
127 . 24 THR HA H 4.61 0.01 1
128 . 24 THR HB H 2.87 0.01 1
129 . 24 THR HG2 H 0.25 0.01 1
130 . 24 THR HG1 H 4.13 0.01 1
131 . 25 HIS H H 10.39 0.01 1
132 . 25 HIS HA H 7.44 0.01 1
133 . 25 HIS HB2 H 9.58 0.01 2
134 . 25 HIS HB3 H 10.57 0.01 2
135 . 26 LYS H H 8.76 0.01 1
136 . 26 LYS HA H 5.61 0.01 1
137 . 26 LYS HB2 H 2.75 0.01 2
138 . 26 LYS HG2 H 2.37 0.01 2
139 . 26 LYS HD2 H 2.28 0.01 2
140 . 26 LYS HE2 H 3.47 0.01 2
141 . 27 SER H H 9.09 0.01 1
142 . 27 SER HA H 4.76 0.01 1
143 . 27 SER HB2 H 4.42 0.01 2
144 . 27 SER HB3 H 4.28 0.01 2
145 . 28 VAL H H 8.69 0.01 1
146 . 28 VAL HA H 4.24 0.01 1
147 . 28 VAL HB H 2.70 0.01 1
148 . 28 VAL HG1 H 0.45 0.01 2
149 . 28 VAL HG2 H 0.61 0.01 2
150 . 29 LYS H H 8.57 0.01 1
151 . 29 LYS HA H 4.60 0.01 1
152 . 29 LYS HB2 H 1.94 0.01 2
153 . 29 LYS HB3 H 2.04 0.01 2
154 . 29 LYS HG2 H 1.76 0.01 2
155 . 29 LYS HG3 H 1.70 0.01 2
156 . 29 LYS HE2 H 3.24 0.01 1
157 . 29 LYS HE3 H 3.24 0.01 1
158 . 30 CYS H H 8.32 0.01 1
159 . 30 CYS HA H 4.79 0.01 1
160 . 30 CYS HB2 H 2.91 0.01 2
161 . 30 CYS HB3 H 2.27 0.01 2
162 . 31 GLY H H 9.17 0.01 1
163 . 31 GLY HA2 H 5.57 0.01 2
164 . 31 GLY HA3 H 4.59 0.01 2
165 . 32 ASP H H 8.16 0.01 1
166 . 32 ASP HA H 5.09 0.01 1
167 . 32 ASP HB2 H 1.92 0.01 2
168 . 32 ASP HB3 H 2.54 0.01 2
169 . 33 CYS H H 7.08 0.01 1
170 . 33 CYS HA H 3.09 0.01 1
171 . 33 CYS HB2 H 1.13 0.01 2
172 . 33 CYS HB3 H -2.75 0.01 2
173 . 34 HIS H H 10.63 0.01 1
174 . 34 HIS HA H 7.14 0.01 1
175 . 34 HIS HB2 H 6.10 0.01 2
176 . 34 HIS HB3 H 13.97 0.01 2
177 . 35 HIS H H 11.72 0.01 1
178 . 35 HIS HA H 9.10 0.01 1
179 . 35 HIS HB2 H 11.37 0.01 2
180 . 35 HIS HB3 H 8.28 0.01 2
181 . 36 PRO HA H 6.46 0.01 1
182 . 36 PRO HB2 H 3.19 0.01 2
183 . 36 PRO HB3 H 3.45 0.01 2
184 . 36 PRO HG2 H 3.80 0.01 2
185 . 36 PRO HG3 H 3.45 0.01 2
186 . 36 PRO HD2 H 6.59 0.01 2
187 . 36 PRO HD3 H 6.30 0.01 2
188 . 37 VAL H H 10.28 0.01 1
189 . 37 VAL HA H 4.70 0.01 1
190 . 37 VAL HB H 2.47 0.01 1
191 . 37 VAL HG1 H 1.52 0.01 2
192 . 37 VAL HG2 H 0.03 0.01 2
193 . 38 ASN H H 9.74 0.01 1
194 . 38 ASN HA H 4.38 0.01 1
195 . 38 ASN HB2 H 2.80 0.01 2
196 . 38 ASN HB3 H 3.05 0.01 2
197 . 38 ASN HD21 H 7.49 0.01 2
198 . 38 ASN HD22 H 6.58 0.01 2
199 . 39 GLY H H 9.15 0.01 1
200 . 39 GLY HA2 H 4.11 0.01 2
201 . 39 GLY HA3 H 4.53 0.01 2
202 . 40 LYS H H 8.10 0.01 1
203 . 40 LYS HA H 5.36 0.01 1
204 . 40 LYS HB2 H 2.26 0.01 2
205 . 40 LYS HB3 H 2.14 0.01 2
206 . 40 LYS HG2 H 1.78 0.01 1
207 . 40 LYS HG3 H 1.78 0.01 1
208 . 40 LYS HD2 H 1.95 0.01 1
209 . 40 LYS HD3 H 1.95 0.01 1
210 . 40 LYS HE2 H 3.23 0.01 1
211 . 40 LYS HE3 H 3.23 0.01 1
212 . 41 GLU H H 9.67 0.01 1
213 . 41 GLU HA H 5.35 0.01 1
214 . 41 GLU HB2 H 2.67 0.01 2
215 . 41 GLU HB3 H 3.11 0.01 2
216 . 41 GLU HG2 H 3.67 0.01 2
217 . 41 GLU HG3 H 3.36 0.01 2
218 . 42 ASP H H 9.21 0.01 1
219 . 42 ASP HA H 5.55 0.01 1
220 . 42 ASP HB2 H 4.34 0.01 2
221 . 42 ASP HB3 H 3.29 0.01 2
222 . 43 TYR H H 9.44 0.01 1
223 . 43 TYR HA H 6.82 0.01 1
224 . 43 TYR HB2 H 2.48 0.01 2
225 . 43 TYR HB3 H 2.94 0.01 2
226 . 43 TYR HD1 H 5.54 0.01 1
227 . 43 TYR HE1 H 5.36 0.01 1
228 . 43 TYR HE2 H 5.36 0.01 1
229 . 43 TYR HD2 H 5.54 0.01 1
230 . 44 ARG H H 8.66 0.01 1
231 . 44 ARG HA H 4.59 0.01 1
232 . 44 ARG HB2 H 2.02 0.01 1
233 . 44 ARG HB3 H 2.02 0.01 1
234 . 44 ARG HG2 H 2.00 0.01 2
235 . 44 ARG HG3 H 2.01 0.01 2
236 . 44 ARG HD2 H 3.14 0.01 2
237 . 44 ARG HD3 H 3.44 0.01 2
238 . 44 ARG HE H 8.80 0.01 1
239 . 45 LYS H H 8.26 0.01 1
240 . 45 LYS HA H 3.50 0.01 1
241 . 45 LYS HB2 H 1.38 0.01 2
242 . 45 LYS HB3 H 1.66 0.01 2
243 . 45 LYS HG2 H 1.16 0.01 2
244 . 45 LYS HD2 H 1.62 0.01 1
245 . 45 LYS HD3 H 1.62 0.01 1
246 . 45 LYS HE2 H 2.97 0.01 2
247 . 45 LYS HE3 H 2.98 0.01 2
248 . 46 CYS H H 8.06 0.01 1
249 . 46 CYS HA H 1.27 0.01 1
250 . 46 CYS HB2 H 0.89 0.01 2
251 . 46 CYS HB3 H 0.04 0.01 2
252 . 47 GLY H H 8.49 0.01 1
253 . 47 GLY HA2 H 5.88 0.01 2
254 . 47 GLY HA3 H 3.86 0.01 2
255 . 48 THR H H 7.36 0.01 1
256 . 48 THR HA H 3.98 0.01 1
257 . 48 THR HB H 4.08 0.01 1
258 . 48 THR HG2 H 1.44 0.01 1
259 . 48 THR HG1 H 6.87 0.01 1
260 . 49 ALA H H 8.60 0.01 1
261 . 49 ALA HA H 4.74 0.01 1
262 . 49 ALA HB H 1.55 0.01 1
263 . 50 GLY H H 9.19 0.01 1
264 . 50 GLY HA2 H 3.76 0.01 2
265 . 50 GLY HA3 H 4.32 0.01 2
266 . 51 CYS H H 9.26 0.01 1
267 . 51 CYS HA H 4.06 0.01 1
268 . 51 CYS HB2 H 4.34 0.01 2
269 . 51 CYS HB3 H 5.13 0.01 2
270 . 52 HIS H H 12.61 0.01 1
271 . 52 HIS HA H 10.85 0.01 1
272 . 52 HIS HB2 H 9.38 0.01 2
273 . 52 HIS HB3 H 16.11 0.01 2
274 . 52 HIS HD1 H 12.96 0.01 1
275 . 53 ASP H H 9.62 0.01 1
276 . 53 ASP HA H 5.76 0.01 1
277 . 53 ASP HB2 H 3.72 0.01 2
278 . 53 ASP HB3 H 3.36 0.01 2
279 . 54 SER H H 9.85 0.01 1
280 . 54 SER HA H 5.56 0.01 1
281 . 54 SER HB2 H 4.53 0.01 2
282 . 54 SER HB3 H 5.10 0.01 2
283 . 55 MET H H 9.73 0.01 1
284 . 55 MET HA H 5.68 0.01 1
285 . 55 MET HB2 H 2.41 0.01 2
286 . 55 MET HB3 H 2.82 0.01 2
287 . 55 MET HG2 H 3.38 0.01 2
288 . 55 MET HG3 H 2.89 0.01 2
289 . 55 MET HE H 2.18 0.01 1
290 . 56 ASP H H 7.70 0.01 1
291 . 56 ASP HA H 5.08 0.01 1
292 . 56 ASP HB2 H 3.06 0.01 2
293 . 56 ASP HB3 H 3.25 0.01 2
294 . 57 LYS H H 9.17 0.01 1
295 . 57 LYS HA H 4.87 0.01 1
296 . 57 LYS HB2 H 1.72 0.01 2
297 . 57 LYS HB3 H 1.81 0.01 2
298 . 57 LYS HG2 H 1.31 0.01 2
299 . 57 LYS HG3 H 1.30 0.01 2
300 . 57 LYS HD2 H 1.03 0.01 2
301 . 57 LYS HD3 H 1.05 0.01 2
302 . 57 LYS HE2 H 2.52 0.01 2
303 . 57 LYS HE3 H 2.48 0.01 2
304 . 58 LYS H H 8.69 0.01 1
305 . 58 LYS HA H 4.44 0.01 1
306 . 58 LYS HB2 H 2.04 0.01 1
307 . 58 LYS HB3 H 2.04 0.01 1
308 . 58 LYS HG2 H 1.50 0.01 1
309 . 58 LYS HG3 H 1.50 0.01 1
310 . 58 LYS HD2 H 1.76 0.01 1
311 . 58 LYS HD3 H 1.76 0.01 1
312 . 58 LYS HE2 H 3.04 0.01 1
313 . 58 LYS HE3 H 3.04 0.01 1
314 . 59 ASP H H 8.27 0.01 1
315 . 59 ASP HA H 4.77 0.01 1
316 . 59 ASP HB2 H 3.14 0.01 2
317 . 59 ASP HB3 H 3.98 0.01 2
318 . 60 LYS H H 9.10 0.01 1
319 . 60 LYS HA H 4.58 0.01 1
320 . 60 LYS HB2 H 1.84 0.01 2
321 . 60 LYS HB3 H 2.13 0.01 2
322 . 60 LYS HG2 H 1.78 0.01 2
323 . 60 LYS HG3 H 1.82 0.01 2
324 . 60 LYS HD2 H 2.04 0.01 1
325 . 60 LYS HD3 H 2.04 0.01 1
326 . 60 LYS HE2 H 3.39 0.01 2
327 . 60 LYS HE3 H 3.31 0.01 2
328 . 61 SER H H 9.07 0.01 1
329 . 61 SER HA H 4.46 0.01 1
330 . 61 SER HB2 H 4.19 0.01 2
331 . 61 SER HB3 H 4.26 0.01 2
332 . 62 ALA H H 8.45 0.01 1
333 . 62 ALA HA H 4.20 0.01 1
334 . 62 ALA HB H -0.47 0.01 1
335 . 63 LYS H H 8.30 0.01 1
336 . 63 LYS HA H 6.95 0.01 1
337 . 63 LYS HB2 H 2.73 0.01 2
338 . 63 LYS HB3 H 3.07 0.01 2
339 . 63 LYS HG2 H 2.09 0.01 2
340 . 63 LYS HG3 H 1.98 0.01 2
341 . 63 LYS HD2 H 3.14 0.01 2
342 . 63 LYS HD3 H 3.26 0.01 2
343 . 64 GLY H H 9.74 0.01 1
344 . 64 GLY HA2 H 5.69 0.01 2
345 . 64 GLY HA3 H 5.32 0.01 2
346 . 65 TYR H H 10.31 0.01 1
347 . 65 TYR HA H 6.65 0.01 1
348 . 65 TYR HB2 H 4.95 0.01 2
349 . 65 TYR HB3 H 4.17 0.01 2
350 . 65 TYR HD1 H 8.30 0.01 1
351 . 65 TYR HE1 H 6.37 0.01 1
352 . 65 TYR HE2 H 6.37 0.01 1
353 . 65 TYR HD2 H 8.30 0.01 1
354 . 65 TYR HH H 10.28 0.01 1
355 . 66 TYR H H 11.26 0.01 1
356 . 66 TYR HA H 6.46 0.01 1
357 . 66 TYR HB2 H 4.70 0.01 2
358 . 66 TYR HB3 H 4.92 0.01 2
359 . 66 TYR HD1 H 8.87 0.01 1
360 . 66 TYR HE1 H 6.03 0.01 1
361 . 66 TYR HE2 H 6.03 0.01 1
362 . 66 TYR HD2 H 8.87 0.01 1
363 . 67 HIS H H 10.69 0.01 1
364 . 67 HIS HA H 6.02 0.01 1
365 . 67 HIS HB2 H 4.76 0.01 2
366 . 67 HIS HB3 H 5.13 0.01 2
367 . 67 HIS HD2 H 8.21 0.01 1
368 . 67 HIS HE1 H 8.79 0.01 1
369 . 68 VAL H H 9.62 0.01 1
370 . 68 VAL HA H 3.89 0.01 1
371 . 68 VAL HB H 1.00 0.01 1
372 . 68 VAL HG1 H 4.27 0.01 2
373 . 68 VAL HG2 H 2.77 0.01 2
374 . 69 MET H H 8.04 0.01 1
375 . 69 MET HA H 3.17 0.01 1
376 . 69 MET HB2 H 0.17 0.01 2
377 . 69 MET HB3 H -1.58 0.01 2
378 . 69 MET HG2 H 2.27 0.01 2
379 . 69 MET HG3 H 2.75 0.01 2
380 . 69 MET HE H -0.42 0.01 1
381 . 70 HIS H H 9.71 0.01 1
382 . 70 HIS HA H 6.92 0.01 1
383 . 70 HIS HB2 H 8.71 0.01 2
384 . 70 HIS HB3 H 8.86 0.01 2
385 . 71 ASP H H 9.23 0.01 1
386 . 71 ASP HA H 5.71 0.01 1
387 . 71 ASP HB2 H 3.32 0.01 2
388 . 72 LYS H H 8.89 0.01 1
389 . 72 LYS HA H 4.41 0.01 1
390 . 72 LYS HB2 H 2.02 0.01 2
391 . 72 LYS HB3 H 1.85 0.01 2
392 . 72 LYS HG2 H 1.74 0.01 2
393 . 72 LYS HG3 H 1.51 0.01 2
394 . 72 LYS HD2 H 1.89 0.01 2
395 . 72 LYS HD3 H 2.12 0.01 2
396 . 72 LYS HE2 H 3.29 0.01 2
397 . 72 LYS HE3 H 3.15 0.01 2
398 . 73 ASN HA H 4.52 0.01 1
399 . 73 ASN HB2 H 2.90 0.01 2
400 . 73 ASN HD21 H 7.62 0.01 2
401 . 73 ASN HD22 H 6.86 0.01 2
402 . 74 THR H H 7.03 0.01 1
403 . 74 THR HA H 4.05 0.01 1
404 . 74 THR HB H 3.92 0.01 1
405 . 74 THR HG2 H 0.66 0.01 1
406 . 74 THR HG1 H 5.10 0.01 1
407 . 75 LYS H H 8.83 0.01 1
408 . 75 LYS HA H 3.54 0.01 1
409 . 75 LYS HB2 H 1.22 0.01 2
410 . 75 LYS HB3 H 0.80 0.01 2
411 . 75 LYS HG2 H 0.42 0.01 1
412 . 75 LYS HG3 H 0.42 0.01 1
413 . 75 LYS HD2 H 0.91 0.01 1
414 . 75 LYS HD3 H 0.91 0.01 1
415 . 75 LYS HE2 H 2.66 0.01 2
416 . 75 LYS HE3 H 2.58 0.01 2
417 . 76 PHE H H 6.12 0.01 1
418 . 76 PHE HA H 4.87 0.01 1
419 . 76 PHE HB2 H 2.12 0.01 2
420 . 76 PHE HB3 H 3.65 0.01 2
421 . 76 PHE HD1 H 8.41 0.01 1
422 . 76 PHE HE1 H 8.82 0.01 1
423 . 76 PHE HZ H 9.29 0.01 1
424 . 76 PHE HE2 H 8.82 0.01 1
425 . 76 PHE HD2 H 8.41 0.01 1
426 . 77 LYS H H 8.20 0.01 1
427 . 77 LYS HA H 3.20 0.01 1
428 . 77 LYS HB2 H 0.17 0.01 2
429 . 77 LYS HB3 H -0.06 0.01 2
430 . 77 LYS HG2 H 0.77 0.01 1
431 . 77 LYS HG3 H 0.77 0.01 1
432 . 77 LYS HD2 H 0.62 0.01 2
433 . 77 LYS HD3 H 0.81 0.01 2
434 . 77 LYS HE2 H 2.57 0.01 2
435 . 77 LYS HE3 H 2.58 0.01 2
436 . 78 SER H H 7.34 0.01 1
437 . 78 SER HA H 2.27 0.01 1
438 . 78 SER HB2 H 5.03 0.01 2
439 . 78 SER HB3 H 2.92 0.01 2
440 . 79 CYS H H 4.79 0.01 1
441 . 79 CYS HA H -2.78 0.01 1
442 . 79 CYS HB2 H 0.50 0.01 2
443 . 80 VAL H H 6.48 0.01 1
444 . 80 VAL HA H 4.45 0.01 1
445 . 80 VAL HB H 2.99 0.01 1
446 . 80 VAL HG1 H 1.73 0.01 2
447 . 80 VAL HG2 H 2.17 0.01 2
448 . 81 GLY H H 7.86 0.01 1
449 . 81 GLY HA2 H 3.43 0.01 2
450 . 81 GLY HA3 H 3.95 0.01 2
451 . 82 CYS H H 7.30 0.01 1
452 . 82 CYS HA H 3.52 0.01 1
453 . 82 CYS HB2 H 0.13 0.01 2
454 . 82 CYS HB3 H -1.58 0.01 2
455 . 83 HIS H H 8.55 0.01 1
456 . 83 HIS HA H 6.73 0.01 1
457 . 83 HIS HB2 H 19.82 0.01 2
458 . 83 HIS HB3 H 14.51 0.01 2
459 . 84 VAL H H 9.50 0.01 1
460 . 84 VAL HA H 4.21 0.01 1
461 . 84 VAL HB H 2.49 0.01 1
462 . 84 VAL HG1 H 1.22 0.01 2
463 . 84 VAL HG2 H 1.59 0.01 2
464 . 85 GLU H H 7.30 0.01 1
465 . 85 GLU HA H 4.20 0.01 1
466 . 85 GLU HB2 H 2.21 0.01 2
467 . 85 GLU HB3 H 2.09 0.01 2
468 . 85 GLU HG2 H 2.39 0.01 2
469 . 85 GLU HG3 H 2.38 0.01 2
470 . 86 VAL H H 8.33 0.01 1
471 . 86 VAL HA H 3.82 0.01 1
472 . 86 VAL HB H 2.79 0.01 1
473 . 86 VAL HG1 H 1.11 0.01 2
474 . 86 VAL HG2 H 1.41 0.01 2
475 . 87 ALA H H 9.04 0.01 1
476 . 87 ALA HA H 4.05 0.01 1
477 . 87 ALA HB H 1.69 0.01 1
478 . 88 GLY H H 7.46 0.01 1
479 . 88 GLY HA2 H 3.89 0.01 1
480 . 88 GLY HA3 H 3.89 0.01 1
481 . 89 ALA H H 8.72 0.01 1
482 . 89 ALA HA H 4.50 0.01 1
483 . 89 ALA HB H 1.44 0.01 1
484 . 90 ASP H H 7.73 0.01 1
485 . 90 ASP HA H 4.56 0.01 1
486 . 90 ASP HB2 H 2.62 0.01 2
487 . 90 ASP HB3 H 3.17 0.01 2
488 . 91 ALA H H 8.86 0.01 1
489 . 91 ALA HA H 3.97 0.01 1
490 . 91 ALA HB H 1.50 0.01 1
491 . 92 ALA H H 8.17 0.01 1
492 . 92 ALA HA H 4.13 0.01 1
493 . 92 ALA HB H 1.43 0.01 1
494 . 93 LYS H H 8.11 0.01 1
495 . 93 LYS HA H 3.99 0.01 1
496 . 93 LYS HB2 H 1.99 0.01 2
497 . 93 LYS HB3 H 1.65 0.01 2
498 . 93 LYS HG2 H 1.26 0.01 2
499 . 93 LYS HG3 H 1.27 0.01 2
500 . 93 LYS HD2 H 1.50 0.01 1
501 . 93 LYS HD3 H 1.50 0.01 1
502 . 93 LYS HE2 H 2.73 0.01 1
503 . 93 LYS HE3 H 2.73 0.01 1
504 . 94 LYS H H 8.89 0.01 1
505 . 94 LYS HA H 4.04 0.01 1
506 . 94 LYS HB2 H 1.97 0.01 1
507 . 94 LYS HB3 H 1.97 0.01 1
508 . 94 LYS HG2 H 1.50 0.01 2
509 . 94 LYS HG3 H 1.75 0.01 2
510 . 94 LYS HD2 H 1.86 0.01 1
511 . 94 LYS HD3 H 1.86 0.01 1
512 . 94 LYS HE2 H 3.04 0.01 2
513 . 94 LYS HE3 H 3.05 0.01 2
514 . 95 LYS H H 7.92 0.01 1
515 . 95 LYS HA H 4.17 0.01 1
516 . 95 LYS HB2 H 2.09 0.01 2
517 . 95 LYS HB3 H 2.02 0.01 2
518 . 95 LYS HG2 H 1.68 0.01 2
519 . 95 LYS HG3 H 1.56 0.01 2
520 . 95 LYS HD2 H 1.78 0.01 1
521 . 95 LYS HD3 H 1.78 0.01 1
522 . 95 LYS HE2 H 3.06 0.01 1
523 . 95 LYS HE3 H 3.06 0.01 1
524 . 96 ASP H H 7.94 0.01 1
525 . 96 ASP HA H 4.47 0.01 1
526 . 96 ASP HB2 H 2.46 0.01 2
527 . 96 ASP HB3 H 1.79 0.01 2
528 . 97 LEU H H 8.93 0.01 1
529 . 97 LEU HA H 5.12 0.01 1
530 . 97 LEU HB2 H 2.92 0.01 2
531 . 97 LEU HB3 H 3.46 0.01 2
532 . 97 LEU HG H 1.37 0.01 1
533 . 97 LEU HD1 H 0.46 0.01 2
534 . 97 LEU HD2 H -2.28 0.01 2
535 . 98 THR H H 8.97 0.01 1
536 . 98 THR HA H 6.26 0.01 1
537 . 98 THR HB H 5.17 0.01 1
538 . 98 THR HG2 H 2.22 0.01 1
539 . 98 THR HG1 H 6.20 0.01 1
540 . 99 GLY H H 8.00 0.01 1
541 . 99 GLY HA2 H 4.48 0.01 2
542 . 99 GLY HA3 H 4.67 0.01 2
543 . 100 CYS H H 8.63 0.01 1
544 . 100 CYS HA H 3.07 0.01 1
545 . 100 CYS HB2 H 1.55 0.01 2
546 . 100 CYS HB3 H -0.15 0.01 2
547 . 101 LYS H H 7.48 0.01 1
548 . 101 LYS HA H 5.25 0.01 1
549 . 101 LYS HB2 H 1.87 0.01 2
550 . 101 LYS HB3 H 1.56 0.01 2
551 . 101 LYS HG2 H 1.13 0.01 1
552 . 101 LYS HG3 H 1.13 0.01 1
553 . 101 LYS HD2 H 1.65 0.01 2
554 . 101 LYS HE2 H 2.82 0.01 2
555 . 101 LYS HE3 H 2.66 0.01 2
556 . 102 LYS H H 9.47 0.01 1
557 . 102 LYS HA H 4.50 0.01 1
558 . 102 LYS HB2 H 2.15 0.01 2
559 . 102 LYS HG2 H 1.61 0.01 2
560 . 102 LYS HD2 H 1.92 0.01 2
561 . 102 LYS HD3 H 1.82 0.01 2
562 . 102 LYS HE2 H 3.11 0.01 2
563 . 103 SER H H 9.53 0.01 1
564 . 103 SER HA H 5.50 0.01 1
565 . 103 SER HB2 H 4.36 0.01 2
566 . 103 SER HB3 H 4.98 0.01 2
567 . 103 SER HG H 6.15 0.01 1
568 . 104 LYS H H 9.56 0.01 1
569 . 104 LYS HA H 3.99 0.01 1
570 . 104 LYS HB2 H 0.36 0.01 2
571 . 104 LYS HG2 H 0.60 0.01 2
572 . 104 LYS HD2 H 0.76 0.01 2
573 . 104 LYS HD3 H 0.41 0.01 2
574 . 104 LYS HE2 H 2.12 0.01 2
575 . 105 CYS H H 7.73 0.01 1
576 . 105 CYS HA H 4.92 0.01 1
577 . 105 CYS HB2 H 1.02 0.01 2
578 . 105 CYS HB3 H 4.29 0.01 2
579 . 106 HIS H H 9.51 0.01 1
580 . 106 HIS HA H 8.66 0.01 1
581 . 106 HIS HB2 H 7.48 0.01 2
582 . 106 HIS HB3 H 18.45 0.01 2
583 . 107 GLU H H 9.97 0.01 1
584 . 107 GLU HA H 4.82 0.01 1
585 . 107 GLU HB2 H 2.56 0.01 2
586 . 107 GLU HG2 H 2.74 0.01 2
stop_
save_
save_shift_set_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'heme, I'
_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 HEC HAC H -3.26 0.01 1
2 . 1 HEC HBC H -2.28 0.01 1
3 . 1 HEC HMC H 9.96 0.01 1
4 . 1 HEC HHD H -6.37 0.01 1
5 . 1 HEC HMD H 17.97 0.01 1
6 . 1 HEC HAD1 H 0.13 0.01 2
7 . 1 HEC HAD2 H -4.07 0.01 2
8 . 1 HEC HBD1 H 1.41 0.01 2
9 . 1 HEC HBD2 H 0.34 0.01 2
10 . 1 HEC HHA H 11.56 0.01 1
11 . 1 HEC HAA1 H 6.09 0.01 2
12 . 1 HEC HAA2 H 3.99 0.01 2
13 . 1 HEC HBA1 H 2.72 0.01 2
14 . 1 HEC HBA2 H 2.48 0.01 2
15 . 1 HEC HMA H 29.11 0.01 1
16 . 1 HEC HHB H -3.60 0.01 1
17 . 1 HEC HMB H 18.30 0.01 1
18 . 1 HEC HAB H 2.83 0.01 1
19 . 1 HEC HBB H 0.64 0.01 1
20 . 1 HEC HHC H 12.37 0.01 1
stop_
save_
save_shift_set_3
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'heme, II'
_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 HEC HAC H 2.08 0.01 1
2 . 1 HEC HBC H 2.22 0.01 1
3 . 1 HEC HMC H 21.91 0.01 1
4 . 1 HEC HHD H 0.97 0.01 1
5 . 1 HEC HMD H 5.08 0.01 1
6 . 1 HEC HAD1 H 1.36 0.01 2
7 . 1 HEC HAD2 H -1.26 0.01 2
8 . 1 HEC HBD1 H -0.94 0.01 2
9 . 1 HEC HBD2 H -0.94 0.01 2
10 . 1 HEC HHA H 2.00 0.01 1
11 . 1 HEC HAA1 H 12.40 0.01 2
12 . 1 HEC HAA2 H 6.45 0.01 2
13 . 1 HEC HBA1 H -0.45 0.01 2
14 . 1 HEC HBA2 H 0.99 0.01 2
15 . 1 HEC HMA H 21.95 0.01 1
16 . 1 HEC HHB H 0.85 0.01 1
17 . 1 HEC HMB H 4.36 0.01 1
18 . 1 HEC HAB H -1.67 0.01 1
19 . 1 HEC HBB H -3.25 0.01 1
20 . 1 HEC HHC H 3.43 0.01 1
stop_
save_
save_shift_set_4
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'heme, III'
_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 HEC HAC H -0.75 0.01 1
2 . 1 HEC HBC H -0.81 0.01 1
3 . 1 HEC HMC H 9.97 0.01 1
4 . 1 HEC HHD H 10.28 0.01 1
5 . 1 HEC HMD H 20.46 0.01 1
6 . 1 HEC HAD1 H 17.13 0.01 2
7 . 1 HEC HAD2 H 16.96 0.01 2
8 . 1 HEC HBD1 H -0.01 0.01 2
9 . 1 HEC HBD2 H -1.27 0.01 2
10 . 1 HEC HHA H -0.66 0.01 1
11 . 1 HEC HAA1 H -2.66 0.01 2
12 . 1 HEC HAA2 H 6.59 0.01 2
13 . 1 HEC HBA1 H 0.59 0.01 2
14 . 1 HEC HBA2 H -3.77 0.01 2
15 . 1 HEC HMA H -3.93 0.01 1
16 . 1 HEC HHB H 8.94 0.01 1
17 . 1 HEC HMB H 13.65 0.01 1
18 . 1 HEC HAB H -0.90 0.01 1
19 . 1 HEC HBB H -2.30 0.01 1
20 . 1 HEC HHC H -2.41 0.01 1
stop_
save_
save_shift_set_5
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'heme, IV'
_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 HEC HAC H 1.62 0.01 1
2 . 1 HEC HBC H -0.69 0.01 1
3 . 1 HEC HMC H 9.92 0.01 1
4 . 1 HEC HHD H -3.72 0.01 1
5 . 1 HEC HMD H 17.07 0.01 1
6 . 1 HEC HAD1 H -3.49 0.01 2
7 . 1 HEC HAD2 H -0.21 0.01 2
8 . 1 HEC HBD1 H 1.32 0.01 2
9 . 1 HEC HBD2 H 0.49 0.01 2
10 . 1 HEC HHA H 11.98 0.01 1
11 . 1 HEC HAA1 H 9.10 0.01 2
12 . 1 HEC HAA2 H 5.56 0.01 2
13 . 1 HEC HBA1 H 3.46 0.01 2
14 . 1 HEC HBA2 H 3.11 0.01 2
15 . 1 HEC HMA H 29.52 0.01 1
16 . 1 HEC HHB H -0.32 0.01 1
17 . 1 HEC HMB H 18.06 0.01 1
18 . 1 HEC HAB H 1.44 0.01 1
19 . 1 HEC HBB H 0.98 0.01 1
20 . 1 HEC HHC H 12.59 0.01 1
stop_
save_