data_17857
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Chemical Shift Assignments and solution structure of human apo-S100A1 E32Q mutant
;
_BMRB_accession_number 17857
_BMRB_flat_file_name bmr17857.str
_Entry_type original
_Submission_date 2011-08-12
_Accession_date 2011-08-12
_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 Ruszczynska-Bartnik Katarzyna . .
2 Zdanowski Konrad . .
3 Zhukov Igor . .
4 Bierzynski Andrzej . .
5 Ejchart Andrzej . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
heteronucl_NOE 3
T1_relaxation 3
T2_relaxation 3
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 553
"13C chemical shifts" 415
"15N chemical shifts" 101
"T1 relaxation values" 231
"T2 relaxation values" 231
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2012-08-01 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
16360 'chemical shifts and relaxation data for wildtype human apo-S100A1'
stop_
_Original_release_date 2012-08-01
save_
#############################
# Citation for this entry #
#############################
save_citations
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Chemical Shift Assignments and solution structure of human apo-S100A1 E32Q mutant'
_Citation_status 'in preparation'
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Ruszczynska-Bartnik Katarzyna . .
2 Zdanowski Konrad . .
3 Zhukov Igor . .
4 Bierzynski Andrzej . .
5 Ejchart Andrzej . .
stop_
_Journal_abbreviation 'Not known'
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year .
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name S100A1E32Q
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
S100A1E32Q_1 $S100A1E32Q
S100A1E32Q_2 $S100A1E32Q
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_S100A1E32Q
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common S100A1E32Q_calcium_binding_protein
_Molecular_mass 10424.699
_Mol_thiol_state .
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 93
_Mol_residue_sequence
;
GSELETAMETLINVFHAHSG
KEGDKYKLSKKQLKELLQTE
LSGFLDAQKDVDAVDKVMKE
LDENGDGEVDFQEYVVLVAA
LTVACNNFFWENS
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 GLY 2 2 SER 3 3 GLU 4 4 LEU 5 5 GLU
6 6 THR 7 7 ALA 8 8 MET 9 9 GLU 10 10 THR
11 11 LEU 12 12 ILE 13 13 ASN 14 14 VAL 15 15 PHE
16 16 HIS 17 17 ALA 18 18 HIS 19 19 SER 20 20 GLY
21 21 LYS 22 22 GLU 23 23 GLY 24 24 ASP 25 25 LYS
26 26 TYR 27 27 LYS 28 28 LEU 29 29 SER 30 30 LYS
31 31 LYS 32 32 GLN 33 33 LEU 34 34 LYS 35 35 GLU
36 36 LEU 37 37 LEU 38 38 GLN 39 39 THR 40 40 GLU
41 41 LEU 42 42 SER 43 43 GLY 44 44 PHE 45 45 LEU
46 46 ASP 47 47 ALA 48 48 GLN 49 49 LYS 50 50 ASP
51 51 VAL 52 52 ASP 53 53 ALA 54 54 VAL 55 55 ASP
56 56 LYS 57 57 VAL 58 58 MET 59 59 LYS 60 60 GLU
61 61 LEU 62 62 ASP 63 63 GLU 64 64 ASN 65 65 GLY
66 66 ASP 67 67 GLY 68 68 GLU 69 69 VAL 70 70 ASP
71 71 PHE 72 72 GLN 73 73 GLU 74 74 TYR 75 75 VAL
76 76 VAL 77 77 LEU 78 78 VAL 79 79 ALA 80 80 ALA
81 81 LEU 82 82 THR 83 83 VAL 84 84 ALA 85 85 CYS
86 86 ASN 87 87 ASN 88 88 PHE 89 89 PHE 90 90 TRP
91 91 GLU 92 92 ASN 93 93 SER
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
BMRB 16360 S100A1(aa)_monomer 100.00 94 98.92 100.00 2.65e-58
BMRB 18087 S100A1C85M 100.00 93 97.85 98.92 6.40e-57
BMRB 18088 "S100A1 with post-translational S-nitrosylation, strand 1" 100.00 93 97.85 98.92 8.78e-57
BMRB 18089 "S100A1 without Post-translational S-nitrosylation, stand 1" 100.00 93 98.92 100.00 2.75e-58
BMRB 18101 S100A1 100.00 94 98.92 100.00 2.65e-58
BMRB 18230 S100A1_monomer_1 100.00 93 98.92 100.00 2.75e-58
BMRB 18231 S100A1_Ca2+ 100.00 93 98.92 100.00 2.75e-58
BMRB 18545 S100A1C85M 100.00 93 97.85 98.92 6.40e-57
PDB 2L0P "Solution Structure Of Human Apo-S100a1 Protein By Nmr Spectroscopy" 100.00 94 98.92 100.00 2.65e-58
PDB 2LHL "Chemical Shift Assignments And Solution Structure Of Human Apo-S100a1 E32q Mutant" 100.00 93 100.00 100.00 6.03e-59
PDB 2LLS "Solution Structure Of Human Apo-S100a1 C85m" 100.00 93 97.85 98.92 6.40e-57
PDB 2LLT "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" 100.00 93 97.85 98.92 8.78e-57
PDB 2LLU "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" 100.00 93 98.92 100.00 2.75e-58
PDB 2LP2 "Solution Structure And Dynamics Of Human S100a1 Protein Modified At Cysteine 85 With Homocysteine Disulfide Bond Formation In C" 100.00 93 98.92 100.00 2.75e-58
PDB 2LP3 "Solution Structure Of S100a1 Ca2+" 100.00 93 98.92 100.00 2.75e-58
PDB 2LUX "Calcium Saturated Form Of Human C85m S100a1 Mutant" 100.00 93 97.85 98.92 6.40e-57
PDB 2M3W "Protein Structure Determination From A Set Of 4d Noesy" 100.00 93 100.00 100.00 6.03e-59
DBJ BAE90380 "unnamed protein product [Macaca fascicularis]" 100.00 94 98.92 100.00 2.65e-58
DBJ BAG35086 "unnamed protein product [Homo sapiens]" 100.00 94 98.92 100.00 2.65e-58
DBJ BAG70130 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 98.92 100.00 2.65e-58
DBJ BAG70260 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 98.92 100.00 2.65e-58
EMBL CAA41107 "S100 alpha protein [Homo sapiens]" 100.00 94 98.92 100.00 2.65e-58
EMBL CAH90674 "hypothetical protein [Pongo abelii]" 100.00 94 98.92 100.00 2.65e-58
GB AAH14392 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 98.92 100.00 2.65e-58
GB AAI41992 "S100A1 protein [Bos taurus]" 100.00 94 97.85 98.92 1.19e-57
GB AAI48020 "S100A1 protein [Bos taurus]" 100.00 94 97.85 98.92 1.19e-57
GB AAP35584 "S100 calcium binding protein A1 [Homo sapiens]" 100.00 94 98.92 100.00 2.65e-58
GB AAP36328 "Homo sapiens S100 calcium binding protein A1 [synthetic construct]" 100.00 95 98.92 100.00 2.47e-58
PRF 2003367A "S-100 protein:SUBUNIT=alpha" 100.00 94 98.92 100.00 2.65e-58
REF NP_001092512 "protein S100-A1 [Bos taurus]" 100.00 94 97.85 98.92 1.19e-57
REF NP_001127319 "protein S100-A1 [Pongo abelii]" 100.00 94 98.92 100.00 2.65e-58
REF NP_001270255 "uncharacterized protein LOC101926181 [Macaca fascicularis]" 100.00 94 98.92 100.00 2.65e-58
REF NP_006262 "protein S100-A1 [Homo sapiens]" 100.00 94 98.92 100.00 2.65e-58
REF XP_001111015 "PREDICTED: protein S100-A1 isoform 1 [Macaca mulatta]" 100.00 94 98.92 100.00 2.65e-58
SP P02639 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 97.85 98.92 1.19e-57
SP P23297 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 98.92 100.00 2.65e-58
SP Q5RC36 "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" 100.00 94 98.92 100.00 2.65e-58
TPG DAA31796 "TPA: S100 calcium binding protein A1 [Bos taurus]" 100.00 94 97.85 98.92 1.19e-57
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Strain
$S100A1E32Q 'Escherichia coli' 562 Bacteria . Escherichia coli BL21(DE3)
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
$S100A1E32Q 'recombinant technology' . Escherichia coli BL21(DE3) pET30a+
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
$S100A1E32Q 1 mM '[U-98% 13C; U-98% 15N]'
TRIS-d11 50 mM 'natural abundance'
EDTA 1 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
D2O 10 % 'natural abundance'
H2O 90 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_Analysis-CCPN
_Saveframe_category software
_Name Analysis-CCPN
_Version 2.1.5
loop_
_Vendor
_Address
_Electronic_address
CCPN . http://www.ccpn.ac.uk/ccpn/software/ccpnmr-analysis
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_CARA
_Saveframe_category software
_Name CARA
_Version 1.8
loop_
_Vendor
_Address
_Electronic_address
'Keller and Wuthrich' . http://cara.nmr-software.org/portal/
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . http://www.cgl.ucsf.edu/home/sparky/
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_NMRDraw
_Saveframe_category software
_Name NMRDraw
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/NMRPipe/
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_X-PLOR_NIH
_Saveframe_category software
_Name 'X-PLOR NIH'
_Version 2.26
loop_
_Vendor
_Address
_Electronic_address
'Schwieters, Kuszewski, Tjandra and Clore' . http://nmr.cit.nih.gov/xplor-nih/
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 400
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model UnityPlus
_Field_strength 500
_Details .
save_
save_spectrometer_3
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model 'Varian NMR System'
_Field_strength 700
_Details .
save_
save_spectrometer_4
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model 'Varian NMR System'
_Field_strength 800
_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-13C_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aliphatic_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aliphatic'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aromatic_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aromatic'
_Sample_label $sample_1
save_
save_3D_C(CO)NH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D C(CO)NH'
_Sample_label $sample_1
save_
save_3D_HBHA(CO)NH_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HN(CO)CA_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $sample_1
save_
save_3D_HNCACB_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_HNCO_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HNCA_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_1
save_
save_2D_1H-15N_T2_relaxation_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N T2 relaxation'
_Sample_label $sample_1
save_
save_2D_1H-15N_T1_relaxation_15
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N T1 relaxation'
_Sample_label $sample_1
save_
save_2D_1H-15N_heteronuclear_NOE_16
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N heteronuclear NOE'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0.05 . M
pH 7.0 0.1 pH
pressure 1 . atm
temperature 310 0.1 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm 0.00 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC'
'3D HBHA(CO)NH'
'3D CBCA(CO)NH'
'3D HN(CO)CA'
'3D HNCACB'
'3D HCCH-TOCSY'
'3D HNCA'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name S100A1E32Q_1
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 GLY HA2 H 3.954 0.020 2
2 1 1 GLY HA3 H 3.954 0.020 2
3 1 1 GLY C C 170.591 0.300 1
4 1 1 GLY CA C 43.368 0.300 1
5 2 2 SER H H 9.211 0.020 1
6 2 2 SER HA H 4.691 0.020 1
7 2 2 SER HB2 H 4.070 0.020 2
8 2 2 SER HB3 H 4.069 0.020 2
9 2 2 SER C C 175.496 0.300 1
10 2 2 SER CA C 57.481 0.300 1
11 2 2 SER CB C 65.371 0.300 1
12 2 2 SER N N 118.698 0.300 1
13 3 3 GLU H H 9.205 0.020 1
14 3 3 GLU HA H 4.115 0.020 1
15 3 3 GLU HB2 H 2.042 0.020 2
16 3 3 GLU HB3 H 2.042 0.020 2
17 3 3 GLU HG2 H 2.355 0.020 2
18 3 3 GLU HG3 H 2.434 0.020 2
19 3 3 GLU C C 179.171 0.300 1
20 3 3 GLU CA C 60.757 0.300 1
21 3 3 GLU CB C 29.039 0.300 1
22 3 3 GLU CG C 37.265 0.300 1
23 3 3 GLU N N 122.860 0.300 1
24 4 4 LEU H H 8.854 0.020 1
25 4 4 LEU HA H 4.036 0.020 1
26 4 4 LEU HB2 H 1.647 0.020 2
27 4 4 LEU HB3 H 1.642 0.020 2
28 4 4 LEU HG H 1.443 0.020 1
29 4 4 LEU HD1 H 0.999 0.020 2
30 4 4 LEU HD2 H 0.809 0.020 2
31 4 4 LEU C C 178.360 0.300 1
32 4 4 LEU CA C 57.911 0.300 1
33 4 4 LEU CB C 42.362 0.300 1
34 4 4 LEU CG C 27.000 0.300 1
35 4 4 LEU CD1 C 24.129 0.300 2
36 4 4 LEU CD2 C 26.420 0.300 2
37 4 4 LEU N N 120.718 0.300 1
38 5 5 GLU H H 7.791 0.020 1
39 5 5 GLU HA H 3.255 0.020 1
40 5 5 GLU HB2 H 1.642 0.020 2
41 5 5 GLU HB3 H 2.014 0.020 2
42 5 5 GLU HG2 H 2.217 0.020 2
43 5 5 GLU HG3 H 0.462 0.020 2
44 5 5 GLU C C 179.204 0.300 1
45 5 5 GLU CA C 59.817 0.300 1
46 5 5 GLU CB C 29.203 0.300 1
47 5 5 GLU CG C 37.808 0.300 1
48 5 5 GLU N N 118.542 0.300 1
49 6 6 THR H H 8.371 0.020 1
50 6 6 THR HA H 4.017 0.020 1
51 6 6 THR HB H 4.385 0.020 1
52 6 6 THR HG2 H 1.289 0.020 1
53 6 6 THR C C 176.807 0.300 1
54 6 6 THR CA C 66.668 0.300 1
55 6 6 THR CB C 68.763 0.300 1
56 6 6 THR CG2 C 21.661 0.300 1
57 6 6 THR N N 115.783 0.300 1
58 7 7 ALA H H 8.267 0.020 1
59 7 7 ALA HA H 4.272 0.020 1
60 7 7 ALA HB H 1.682 0.020 1
61 7 7 ALA C C 179.856 0.300 1
62 7 7 ALA CA C 55.702 0.300 1
63 7 7 ALA CB C 18.230 0.300 1
64 7 7 ALA N N 125.707 0.300 1
65 8 8 MET H H 8.106 0.020 1
66 8 8 MET HA H 4.858 0.020 1
67 8 8 MET HB2 H 2.537 0.020 2
68 8 8 MET HB3 H 2.238 0.020 2
69 8 8 MET HG2 H 2.727 0.020 2
70 8 8 MET HG3 H 2.845 0.020 2
71 8 8 MET HE H 2.027 0.020 1
72 8 8 MET C C 179.635 0.300 1
73 8 8 MET CA C 56.669 0.300 1
74 8 8 MET CB C 29.136 0.300 1
75 8 8 MET CG C 30.936 0.300 1
76 8 8 MET CE C 14.775 0.300 1
77 8 8 MET N N 115.222 0.300 1
78 9 9 GLU H H 8.658 0.020 1
79 9 9 GLU HA H 4.115 0.020 1
80 9 9 GLU HB2 H 2.202 0.020 2
81 9 9 GLU HB3 H 2.427 0.020 2
82 9 9 GLU HG2 H 2.695 0.020 2
83 9 9 GLU HG3 H 2.400 0.020 2
84 9 9 GLU C C 179.531 0.300 1
85 9 9 GLU CA C 60.631 0.300 1
86 9 9 GLU CB C 28.977 0.300 1
87 9 9 GLU CG C 36.698 0.300 1
88 9 9 GLU N N 120.456 0.300 1
89 10 10 THR H H 8.417 0.020 1
90 10 10 THR HA H 4.116 0.020 1
91 10 10 THR HB H 4.684 0.020 1
92 10 10 THR HG2 H 1.246 0.020 1
93 10 10 THR C C 175.942 0.300 1
94 10 10 THR CA C 67.521 0.300 1
95 10 10 THR CB C 67.933 0.300 1
96 10 10 THR CG2 C 22.553 0.300 1
97 10 10 THR N N 118.547 0.300 1
98 11 11 LEU H H 8.324 0.020 1
99 11 11 LEU HA H 4.067 0.020 1
100 11 11 LEU HB2 H 2.534 0.020 2
101 11 11 LEU HB3 H 1.744 0.020 2
102 11 11 LEU HG H 1.866 0.020 1
103 11 11 LEU HD1 H 0.963 0.020 2
104 11 11 LEU HD2 H 0.854 0.020 2
105 11 11 LEU C C 181.784 0.300 1
106 11 11 LEU CA C 60.443 0.300 1
107 11 11 LEU CB C 41.993 0.300 1
108 11 11 LEU CG C 29.519 0.300 1
109 11 11 LEU CD1 C 25.859 0.300 2
110 11 11 LEU CD2 C 24.769 0.300 2
111 11 11 LEU N N 121.715 0.300 1
112 12 12 ILE H H 8.419 0.020 1
113 12 12 ILE HA H 3.564 0.020 1
114 12 12 ILE HB H 1.862 0.020 1
115 12 12 ILE HG12 H 0.167 0.020 2
116 12 12 ILE HG13 H 1.893 0.020 2
117 12 12 ILE HG2 H 0.593 0.020 1
118 12 12 ILE HD1 H -0.060 0.020 1
119 12 12 ILE C C 176.221 0.300 1
120 12 12 ILE CA C 66.178 0.300 1
121 12 12 ILE CB C 38.395 0.300 1
122 12 12 ILE CG1 C 29.514 0.300 1
123 12 12 ILE CG2 C 14.313 0.300 1
124 12 12 ILE CD1 C 16.160 0.300 1
125 12 12 ILE N N 121.081 0.300 1
126 13 13 ASN H H 8.593 0.020 1
127 13 13 ASN HA H 4.370 0.020 1
128 13 13 ASN HB2 H 2.909 0.020 2
129 13 13 ASN HB3 H 3.067 0.020 2
130 13 13 ASN HD21 H 7.659 0.020 2
131 13 13 ASN HD22 H 6.876 0.020 2
132 13 13 ASN C C 179.124 0.300 1
133 13 13 ASN CA C 56.615 0.300 1
134 13 13 ASN CB C 38.155 0.300 1
135 13 13 ASN N N 120.254 0.300 1
136 13 13 ASN ND2 N 111.803 0.300 1
137 14 14 VAL H H 8.838 0.020 1
138 14 14 VAL HA H 3.856 0.020 1
139 14 14 VAL HB H 2.202 0.020 1
140 14 14 VAL HG1 H 1.142 0.020 2
141 14 14 VAL HG2 H 1.153 0.020 2
142 14 14 VAL C C 177.155 0.300 1
143 14 14 VAL CA C 66.705 0.300 1
144 14 14 VAL CB C 31.884 0.300 1
145 14 14 VAL CG1 C 22.120 0.300 2
146 14 14 VAL CG2 C 22.885 0.300 2
147 14 14 VAL N N 121.599 0.300 1
148 15 15 PHE H H 7.456 0.020 1
149 15 15 PHE HA H 3.599 0.020 1
150 15 15 PHE HB2 H 3.345 0.020 2
151 15 15 PHE HB3 H 2.883 0.020 2
152 15 15 PHE HD1 H 6.367 0.020 3
153 15 15 PHE HD2 H 6.367 0.020 3
154 15 15 PHE HE1 H 7.232 0.020 3
155 15 15 PHE HE2 H 7.232 0.020 3
156 15 15 PHE HZ H 7.281 0.020 1
157 15 15 PHE C C 177.601 0.300 1
158 15 15 PHE CA C 62.399 0.300 1
159 15 15 PHE CB C 39.632 0.300 1
160 15 15 PHE CD1 C 131.817 0.300 3
161 15 15 PHE CD2 C 131.817 0.300 3
162 15 15 PHE CE1 C 131.483 0.300 3
163 15 15 PHE CE2 C 131.483 0.300 3
164 15 15 PHE CZ C 129.683 0.300 1
165 15 15 PHE N N 120.139 0.300 1
166 16 16 HIS H H 9.137 0.020 1
167 16 16 HIS HA H 5.143 0.020 1
168 16 16 HIS HB2 H 3.103 0.020 2
169 16 16 HIS HB3 H 2.874 0.020 2
170 16 16 HIS HD2 H 6.984 0.020 1
171 16 16 HIS HE1 H 7.925 0.020 1
172 16 16 HIS C C 177.972 0.300 1
173 16 16 HIS CA C 55.795 0.300 1
174 16 16 HIS CB C 30.327 0.300 1
175 16 16 HIS CD2 C 121.354 0.300 1
176 16 16 HIS CE1 C 137.388 0.300 1
177 16 16 HIS N N 118.175 0.300 1
178 17 17 ALA H H 8.133 0.020 1
179 17 17 ALA HA H 3.820 0.020 1
180 17 17 ALA HB H 1.416 0.020 1
181 17 17 ALA C C 178.713 0.300 1
182 17 17 ALA CA C 54.617 0.300 1
183 17 17 ALA CB C 17.700 0.300 1
184 17 17 ALA N N 121.734 0.300 1
185 18 18 HIS H H 7.286 0.020 1
186 18 18 HIS HA H 4.320 0.020 1
187 18 18 HIS HB2 H 2.722 0.020 2
188 18 18 HIS HB3 H 2.984 0.020 2
189 18 18 HIS HD2 H 7.582 0.020 1
190 18 18 HIS HE1 H 8.479 0.020 1
191 18 18 HIS CA C 57.837 0.300 1
192 18 18 HIS CB C 32.648 0.300 1
193 18 18 HIS CD2 C 121.202 0.300 1
194 18 18 HIS CE1 C 137.096 0.300 1
195 18 18 HIS N N 113.408 0.300 1
196 19 19 SER H H 9.322 0.020 1
197 19 19 SER HA H 4.124 0.020 1
198 19 19 SER HB2 H 3.701 0.020 2
199 19 19 SER HB3 H 2.588 0.020 2
200 19 19 SER C C 176.676 0.300 1
201 19 19 SER CA C 60.979 0.300 1
202 19 19 SER CB C 61.813 0.300 1
203 19 19 SER N N 120.877 0.300 1
204 20 20 GLY H H 8.233 0.020 1
205 20 20 GLY HA2 H 3.691 0.020 2
206 20 20 GLY HA3 H 3.950 0.020 2
207 20 20 GLY C C 174.913 0.300 1
208 20 20 GLY CA C 45.281 0.300 1
209 20 20 GLY N N 107.206 0.300 1
210 21 21 LYS H H 7.333 0.020 1
211 21 21 LYS HA H 4.041 0.020 1
212 21 21 LYS HB2 H 1.762 0.020 2
213 21 21 LYS HB3 H 1.836 0.020 2
214 21 21 LYS HG2 H 1.454 0.020 2
215 21 21 LYS HG3 H 1.333 0.020 2
216 21 21 LYS HD2 H 1.644 0.020 2
217 21 21 LYS HD3 H 1.645 0.020 2
218 21 21 LYS HE2 H 2.915 0.020 2
219 21 21 LYS HE3 H 2.912 0.020 2
220 21 21 LYS C C 176.623 0.300 1
221 21 21 LYS CA C 58.185 0.300 1
222 21 21 LYS CB C 33.157 0.300 1
223 21 21 LYS CG C 25.419 0.300 1
224 21 21 LYS CD C 29.117 0.300 1
225 21 21 LYS CE C 41.923 0.300 1
226 21 21 LYS N N 118.717 0.300 1
227 22 22 GLU H H 7.603 0.020 1
228 22 22 GLU HA H 4.441 0.020 1
229 22 22 GLU HB2 H 2.166 0.020 2
230 22 22 GLU HB3 H 1.925 0.020 2
231 22 22 GLU HG2 H 2.170 0.020 2
232 22 22 GLU HG3 H 2.178 0.020 2
233 22 22 GLU C C 175.554 0.300 1
234 22 22 GLU CA C 55.488 0.300 1
235 22 22 GLU CB C 31.892 0.300 1
236 22 22 GLU CG C 35.992 0.300 1
237 22 22 GLU N N 116.257 0.300 1
238 23 23 GLY H H 8.261 0.020 1
239 23 23 GLY HA2 H 3.969 0.020 2
240 23 23 GLY HA3 H 3.703 0.020 2
241 23 23 GLY C C 173.976 0.300 1
242 23 23 GLY CA C 46.024 0.300 1
243 23 23 GLY N N 108.614 0.300 1
244 24 24 ASP H H 8.313 0.020 1
245 24 24 ASP HA H 4.559 0.020 1
246 24 24 ASP HB2 H 2.595 0.020 2
247 24 24 ASP HB3 H 2.775 0.020 2
248 24 24 ASP C C 177.376 0.300 1
249 24 24 ASP CA C 53.824 0.300 1
250 24 24 ASP CB C 42.692 0.300 1
251 24 24 ASP N N 124.252 0.300 1
252 25 25 LYS H H 8.327 0.020 1
253 25 25 LYS HA H 4.137 0.020 1
254 25 25 LYS HB2 H 1.530 0.020 2
255 25 25 LYS HB3 H 1.661 0.020 2
256 25 25 LYS HG2 H 0.734 0.020 2
257 25 25 LYS HG3 H 0.147 0.020 2
258 25 25 LYS HD2 H 1.237 0.020 2
259 25 25 LYS HD3 H 1.122 0.020 2
260 25 25 LYS HE2 H 2.247 0.020 2
261 25 25 LYS HE3 H 2.244 0.020 2
262 25 25 LYS C C 175.980 0.300 1
263 25 25 LYS CA C 57.436 0.300 1
264 25 25 LYS CB C 32.345 0.300 1
265 25 25 LYS CG C 22.930 0.300 1
266 25 25 LYS CD C 29.442 0.300 1
267 25 25 LYS CE C 41.768 0.300 1
268 25 25 LYS N N 125.006 0.300 1
269 26 26 TYR H H 8.490 0.020 1
270 26 26 TYR HA H 5.086 0.020 1
271 26 26 TYR HB2 H 2.984 0.020 2
272 26 26 TYR HB3 H 3.556 0.020 2
273 26 26 TYR HD1 H 7.146 0.020 3
274 26 26 TYR HD2 H 7.146 0.020 3
275 26 26 TYR HE1 H 6.102 0.020 3
276 26 26 TYR HE2 H 6.102 0.020 3
277 26 26 TYR C C 175.592 0.300 1
278 26 26 TYR CA C 57.552 0.300 1
279 26 26 TYR CB C 38.052 0.300 1
280 26 26 TYR CD1 C 132.418 0.300 3
281 26 26 TYR CD2 C 132.418 0.300 3
282 26 26 TYR CE1 C 117.735 0.300 3
283 26 26 TYR CE2 C 117.735 0.300 3
284 26 26 TYR N N 117.300 0.300 1
285 27 27 LYS H H 7.793 0.020 1
286 27 27 LYS HA H 5.503 0.020 1
287 27 27 LYS HB2 H 1.781 0.020 2
288 27 27 LYS HB3 H 1.706 0.020 2
289 27 27 LYS HG2 H 1.288 0.020 2
290 27 27 LYS HG3 H 1.501 0.020 2
291 27 27 LYS HD2 H 1.764 0.020 2
292 27 27 LYS HD3 H 1.501 0.020 2
293 27 27 LYS HE2 H 3.045 0.020 2
294 27 27 LYS HE3 H 2.982 0.020 2
295 27 27 LYS C C 174.259 0.300 1
296 27 27 LYS CA C 54.094 0.300 1
297 27 27 LYS CB C 37.626 0.300 1
298 27 27 LYS CG C 24.933 0.300 1
299 27 27 LYS CD C 28.842 0.300 1
300 27 27 LYS CE C 42.447 0.300 1
301 27 27 LYS N N 117.820 0.300 1
302 28 28 LEU H H 8.692 0.020 1
303 28 28 LEU HA H 4.748 0.020 1
304 28 28 LEU HB2 H 1.097 0.020 2
305 28 28 LEU HB3 H 1.571 0.020 2
306 28 28 LEU HG H 1.504 0.020 1
307 28 28 LEU HD1 H 0.566 0.020 2
308 28 28 LEU HD2 H 0.527 0.020 2
309 28 28 LEU C C 176.038 0.300 1
310 28 28 LEU CA C 53.042 0.300 1
311 28 28 LEU CB C 46.382 0.300 1
312 28 28 LEU CG C 26.313 0.300 1
313 28 28 LEU CD1 C 26.447 0.300 2
314 28 28 LEU CD2 C 26.405 0.300 2
315 28 28 LEU N N 120.282 0.300 1
316 29 29 SER H H 8.797 0.020 1
317 29 29 SER HA H 5.121 0.020 1
318 29 29 SER HB2 H 4.538 0.020 2
319 29 29 SER HB3 H 4.104 0.020 2
320 29 29 SER C C 175.936 0.300 1
321 29 29 SER CA C 57.760 0.300 1
322 29 29 SER CB C 64.689 0.300 1
323 29 29 SER N N 119.669 0.300 1
324 30 30 LYS H H 8.842 0.020 1
325 30 30 LYS HA H 3.861 0.020 1
326 30 30 LYS HB2 H 1.926 0.020 2
327 30 30 LYS HB3 H 2.240 0.020 2
328 30 30 LYS HG2 H 1.441 0.020 2
329 30 30 LYS HG3 H 1.460 0.020 2
330 30 30 LYS HD2 H 1.438 0.020 2
331 30 30 LYS HD3 H 1.050 0.020 2
332 30 30 LYS HE2 H 2.746 0.020 2
333 30 30 LYS HE3 H 2.755 0.020 2
334 30 30 LYS C C 178.523 0.300 1
335 30 30 LYS CA C 61.591 0.300 1
336 30 30 LYS CB C 32.004 0.300 1
337 30 30 LYS CG C 24.600 0.300 1
338 30 30 LYS CD C 29.743 0.300 1
339 30 30 LYS CE C 42.372 0.300 1
340 30 30 LYS N N 124.194 0.300 1
341 31 31 LYS H H 8.786 0.020 1
342 31 31 LYS HA H 4.157 0.020 1
343 31 31 LYS HB2 H 1.734 0.020 2
344 31 31 LYS HB3 H 1.883 0.020 2
345 31 31 LYS HG2 H 1.448 0.020 2
346 31 31 LYS HG3 H 1.448 0.020 2
347 31 31 LYS HD2 H 1.685 0.020 2
348 31 31 LYS HD3 H 1.692 0.020 2
349 31 31 LYS HE2 H 2.966 0.020 2
350 31 31 LYS HE3 H 2.966 0.020 2
351 31 31 LYS C C 179.293 0.300 1
352 31 31 LYS CA C 59.426 0.300 1
353 31 31 LYS CB C 32.586 0.300 1
354 31 31 LYS CG C 24.768 0.300 1
355 31 31 LYS CD C 29.360 0.300 1
356 31 31 LYS CE C 41.999 0.300 1
357 31 31 LYS N N 119.922 0.300 1
358 32 32 GLN H H 7.769 0.020 1
359 32 32 GLN HA H 4.117 0.020 1
360 32 32 GLN HB2 H 2.027 0.020 2
361 32 32 GLN HB3 H 2.355 0.020 2
362 32 32 GLN HG2 H 2.490 0.020 2
363 32 32 GLN HG3 H 2.440 0.020 2
364 32 32 GLN HE21 H 7.999 0.020 2
365 32 32 GLN HE22 H 6.770 0.020 2
366 32 32 GLN C C 179.272 0.300 1
367 32 32 GLN CA C 58.178 0.300 1
368 32 32 GLN CB C 28.820 0.300 1
369 32 32 GLN CG C 34.748 0.300 1
370 32 32 GLN N N 119.859 0.300 1
371 32 32 GLN NE2 N 112.719 0.300 1
372 33 33 LEU H H 8.918 0.020 1
373 33 33 LEU HA H 4.045 0.020 1
374 33 33 LEU HB2 H 2.277 0.020 2
375 33 33 LEU HB3 H 1.416 0.020 2
376 33 33 LEU HG H 1.646 0.020 1
377 33 33 LEU HD1 H 1.115 0.020 2
378 33 33 LEU HD2 H 1.196 0.020 2
379 33 33 LEU C C 177.408 0.300 1
380 33 33 LEU CA C 57.335 0.300 1
381 33 33 LEU CB C 40.547 0.300 1
382 33 33 LEU CG C 27.171 0.300 1
383 33 33 LEU CD1 C 28.066 0.300 2
384 33 33 LEU CD2 C 24.820 0.300 2
385 33 33 LEU N N 122.146 0.300 1
386 34 34 LYS H H 8.423 0.020 1
387 34 34 LYS HA H 3.626 0.020 1
388 34 34 LYS HB2 H 2.083 0.020 2
389 34 34 LYS HB3 H 1.821 0.020 2
390 34 34 LYS HG2 H 1.333 0.020 2
391 34 34 LYS HG3 H 1.464 0.020 2
392 34 34 LYS HD2 H 1.723 0.020 2
393 34 34 LYS HD3 H 1.476 0.020 2
394 34 34 LYS HE2 H 2.687 0.020 2
395 34 34 LYS HE3 H 2.687 0.020 2
396 34 34 LYS C C 177.675 0.300 1
397 34 34 LYS CA C 60.985 0.300 1
398 34 34 LYS CB C 32.000 0.300 1
399 34 34 LYS CG C 25.600 0.300 1
400 34 34 LYS CD C 29.539 0.300 1
401 34 34 LYS CE C 42.273 0.300 1
402 34 34 LYS N N 120.726 0.300 1
403 35 35 GLU H H 7.186 0.020 1
404 35 35 GLU HA H 4.070 0.020 1
405 35 35 GLU HB2 H 2.121 0.020 2
406 35 35 GLU HB3 H 2.125 0.020 2
407 35 35 GLU HG2 H 2.258 0.020 2
408 35 35 GLU HG3 H 2.402 0.020 2
409 35 35 GLU C C 179.003 0.300 1
410 35 35 GLU CA C 59.502 0.300 1
411 35 35 GLU CB C 29.395 0.300 1
412 35 35 GLU CG C 36.227 0.300 1
413 35 35 GLU N N 116.999 0.300 1
414 36 36 LEU H H 8.141 0.020 1
415 36 36 LEU HA H 3.713 0.020 1
416 36 36 LEU HB2 H 1.145 0.020 2
417 36 36 LEU HB3 H 1.900 0.020 2
418 36 36 LEU HG H 1.082 0.020 1
419 36 36 LEU HD1 H 0.692 0.020 2
420 36 36 LEU HD2 H 0.541 0.020 2
421 36 36 LEU C C 178.810 0.300 1
422 36 36 LEU CA C 59.433 0.300 1
423 36 36 LEU CB C 42.303 0.300 1
424 36 36 LEU CG C 28.005 0.300 1
425 36 36 LEU CD1 C 24.011 0.300 2
426 36 36 LEU CD2 C 27.600 0.300 2
427 36 36 LEU N N 122.908 0.300 1
428 37 37 LEU H H 8.772 0.020 1
429 37 37 LEU HA H 3.689 0.020 1
430 37 37 LEU HB2 H 1.906 0.020 2
431 37 37 LEU HB3 H 1.097 0.020 2
432 37 37 LEU HG H 2.052 0.020 1
433 37 37 LEU HD1 H 0.734 0.020 2
434 37 37 LEU HD2 H 0.711 0.020 2
435 37 37 LEU C C 178.128 0.300 1
436 37 37 LEU CA C 58.416 0.300 1
437 37 37 LEU CB C 41.523 0.300 1
438 37 37 LEU CG C 26.227 0.300 1
439 37 37 LEU CD1 C 22.869 0.300 2
440 37 37 LEU CD2 C 26.238 0.300 2
441 37 37 LEU N N 119.746 0.300 1
442 38 38 GLN H H 8.082 0.020 1
443 38 38 GLN HA H 3.767 0.020 1
444 38 38 GLN HB2 H 1.987 0.020 2
445 38 38 GLN HB3 H 2.152 0.020 2
446 38 38 GLN HG2 H 2.202 0.020 2
447 38 38 GLN HG3 H 2.579 0.020 2
448 38 38 GLN HE21 H 7.198 0.020 2
449 38 38 GLN HE22 H 6.770 0.020 2
450 38 38 GLN C C 177.536 0.300 1
451 38 38 GLN CA C 58.786 0.300 1
452 38 38 GLN CB C 29.014 0.300 1
453 38 38 GLN CG C 35.171 0.300 1
454 38 38 GLN N N 113.312 0.300 1
455 38 38 GLN NE2 N 110.441 0.300 1
456 39 39 THR H H 7.683 0.020 1
457 39 39 THR HA H 4.312 0.020 1
458 39 39 THR HB H 4.241 0.020 1
459 39 39 THR HG2 H 1.304 0.020 1
460 39 39 THR C C 176.802 0.300 1
461 39 39 THR CA C 64.576 0.300 1
462 39 39 THR CB C 69.847 0.300 1
463 39 39 THR CG2 C 21.655 0.300 1
464 39 39 THR N N 109.779 0.300 1
465 40 40 GLU H H 8.971 0.020 1
466 40 40 GLU HA H 4.716 0.020 1
467 40 40 GLU HB2 H 1.703 0.020 2
468 40 40 GLU HB3 H 2.358 0.020 2
469 40 40 GLU HG2 H 2.641 0.020 2
470 40 40 GLU HG3 H 2.254 0.020 2
471 40 40 GLU C C 177.106 0.300 1
472 40 40 GLU CA C 56.922 0.300 1
473 40 40 GLU CB C 30.262 0.300 1
474 40 40 GLU CG C 35.185 0.300 1
475 40 40 GLU N N 118.440 0.300 1
476 41 41 LEU H H 7.733 0.020 1
477 41 41 LEU HA H 5.128 0.020 1
478 41 41 LEU HB2 H 1.942 0.020 2
479 41 41 LEU HB3 H 1.751 0.020 2
480 41 41 LEU HG H 1.576 0.020 1
481 41 41 LEU HD1 H 0.854 0.020 2
482 41 41 LEU HD2 H 0.724 0.020 2
483 41 41 LEU C C 177.669 0.300 1
484 41 41 LEU CA C 53.300 0.300 1
485 41 41 LEU CB C 42.208 0.300 1
486 41 41 LEU CG C 28.119 0.300 1
487 41 41 LEU CD1 C 27.364 0.300 2
488 41 41 LEU CD2 C 24.933 0.300 2
489 41 41 LEU N N 119.219 0.300 1
490 42 42 SER H H 6.915 0.020 1
491 42 42 SER HA H 3.880 0.020 1
492 42 42 SER HB2 H 4.025 0.020 2
493 42 42 SER HB3 H 4.116 0.020 2
494 42 42 SER C C 176.429 0.300 1
495 42 42 SER CA C 61.867 0.300 1
496 42 42 SER CB C 62.864 0.300 1
497 42 42 SER N N 112.897 0.300 1
498 43 43 GLY H H 9.244 0.020 1
499 43 43 GLY HA2 H 3.981 0.020 2
500 43 43 GLY HA3 H 4.053 0.020 2
501 43 43 GLY C C 178.051 0.300 1
502 43 43 GLY CA C 46.844 0.300 1
503 43 43 GLY N N 114.357 0.300 1
504 44 44 PHE H H 8.273 0.020 1
505 44 44 PHE HA H 4.593 0.020 1
506 44 44 PHE HB2 H 3.462 0.020 2
507 44 44 PHE HB3 H 3.166 0.020 2
508 44 44 PHE HD1 H 7.176 0.020 3
509 44 44 PHE HD2 H 7.176 0.020 3
510 44 44 PHE HE1 H 7.628 0.020 3
511 44 44 PHE HE2 H 7.628 0.020 3
512 44 44 PHE HZ H 7.416 0.020 1
513 44 44 PHE C C 178.168 0.300 1
514 44 44 PHE CA C 57.510 0.300 1
515 44 44 PHE CB C 36.143 0.300 1
516 44 44 PHE CD1 C 129.949 0.300 3
517 44 44 PHE CD2 C 129.949 0.300 3
518 44 44 PHE CE1 C 132.157 0.300 3
519 44 44 PHE CE2 C 132.157 0.300 3
520 44 44 PHE CZ C 128.658 0.300 1
521 44 44 PHE N N 124.297 0.300 1
522 45 45 LEU H H 8.559 0.020 1
523 45 45 LEU HA H 4.176 0.020 1
524 45 45 LEU HB2 H 1.863 0.020 2
525 45 45 LEU HB3 H 1.525 0.020 2
526 45 45 LEU HG H 1.880 0.020 1
527 45 45 LEU HD1 H 0.869 0.020 2
528 45 45 LEU HD2 H 0.766 0.020 2
529 45 45 LEU C C 179.069 0.300 1
530 45 45 LEU CA C 57.580 0.300 1
531 45 45 LEU CB C 41.377 0.300 1
532 45 45 LEU CG C 27.422 0.300 1
533 45 45 LEU CD1 C 23.684 0.300 2
534 45 45 LEU CD2 C 26.299 0.300 2
535 45 45 LEU N N 116.097 0.300 1
536 46 46 ASP H H 7.707 0.020 1
537 46 46 ASP HA H 4.713 0.020 1
538 46 46 ASP HB2 H 2.856 0.020 2
539 46 46 ASP HB3 H 2.752 0.020 2
540 46 46 ASP C C 176.152 0.300 1
541 46 46 ASP CA C 55.845 0.300 1
542 46 46 ASP CB C 41.640 0.300 1
543 46 46 ASP N N 119.849 0.300 1
544 47 47 ALA H H 7.710 0.020 1
545 47 47 ALA HA H 4.608 0.020 1
546 47 47 ALA HB H 1.369 0.020 1
547 47 47 ALA C C 176.271 0.300 1
548 47 47 ALA CA C 50.721 0.300 1
549 47 47 ALA CB C 18.985 0.300 1
550 47 47 ALA N N 124.027 0.300 1
551 48 48 GLN H H 7.562 0.020 1
552 48 48 GLN HA H 4.115 0.020 1
553 48 48 GLN HB2 H 1.987 0.020 2
554 48 48 GLN HB3 H 1.760 0.020 2
555 48 48 GLN HG2 H 2.330 0.020 2
556 48 48 GLN HG3 H 2.470 0.020 2
557 48 48 GLN HE21 H 7.638 0.020 2
558 48 48 GLN HE22 H 6.381 0.020 2
559 48 48 GLN C C 175.907 0.300 1
560 48 48 GLN CA C 57.074 0.300 1
561 48 48 GLN CB C 30.504 0.300 1
562 48 48 GLN CG C 33.519 0.300 1
563 48 48 GLN N N 117.138 0.300 1
564 48 48 GLN NE2 N 107.725 0.300 1
565 49 49 LYS H H 7.974 0.020 1
566 49 49 LYS HA H 4.149 0.020 1
567 49 49 LYS HB2 H 0.449 0.020 2
568 49 49 LYS HB3 H 0.366 0.020 2
569 49 49 LYS HG2 H 1.031 0.020 2
570 49 49 LYS HG3 H 0.859 0.020 2
571 49 49 LYS HD2 H 1.185 0.020 2
572 49 49 LYS HD3 H 1.259 0.020 2
573 49 49 LYS HE2 H 2.779 0.020 2
574 49 49 LYS HE3 H 2.715 0.020 2
575 49 49 LYS C C 176.157 0.300 1
576 49 49 LYS CA C 56.337 0.300 1
577 49 49 LYS CB C 31.231 0.300 1
578 49 49 LYS CG C 25.160 0.300 1
579 49 49 LYS CD C 28.071 0.300 1
580 49 49 LYS CE C 42.760 0.300 1
581 49 49 LYS N N 121.265 0.300 1
582 50 50 ASP H H 7.523 0.020 1
583 50 50 ASP HA H 4.682 0.020 1
584 50 50 ASP HB2 H 3.048 0.020 2
585 50 50 ASP HB3 H 2.641 0.020 2
586 50 50 ASP C C 175.466 0.300 1
587 50 50 ASP CA C 51.810 0.300 1
588 50 50 ASP CB C 39.955 0.300 1
589 50 50 ASP N N 119.019 0.300 1
590 51 51 VAL H H 7.618 0.020 1
591 51 51 VAL HA H 3.861 0.020 1
592 51 51 VAL HB H 1.996 0.020 1
593 51 51 VAL HG1 H 0.920 0.020 2
594 51 51 VAL HG2 H 0.917 0.020 2
595 51 51 VAL C C 178.158 0.300 1
596 51 51 VAL CA C 64.804 0.300 1
597 51 51 VAL CB C 31.831 0.300 1
598 51 51 VAL CG1 C 21.111 0.300 2
599 51 51 VAL CG2 C 21.111 0.300 2
600 51 51 VAL N N 121.906 0.300 1
601 52 52 ASP H H 8.081 0.020 1
602 52 52 ASP HA H 4.359 0.020 1
603 52 52 ASP HB2 H 2.614 0.020 2
604 52 52 ASP HB3 H 2.713 0.020 2
605 52 52 ASP C C 178.427 0.300 1
606 52 52 ASP CA C 57.359 0.300 1
607 52 52 ASP CB C 40.921 0.300 1
608 52 52 ASP N N 119.692 0.300 1
609 53 53 ALA H H 7.538 0.020 1
610 53 53 ALA HA H 4.020 0.020 1
611 53 53 ALA HB H 1.431 0.020 1
612 53 53 ALA C C 180.602 0.300 1
613 53 53 ALA CA C 54.730 0.300 1
614 53 53 ALA CB C 18.867 0.300 1
615 53 53 ALA N N 122.046 0.300 1
616 54 54 VAL H H 7.286 0.020 1
617 54 54 VAL HA H 3.350 0.020 1
618 54 54 VAL HB H 2.133 0.020 1
619 54 54 VAL HG1 H 0.818 0.020 2
620 54 54 VAL HG2 H 0.838 0.020 2
621 54 54 VAL C C 177.718 0.300 1
622 54 54 VAL CA C 66.667 0.300 1
623 54 54 VAL CB C 31.715 0.300 1
624 54 54 VAL CG1 C 21.800 0.300 2
625 54 54 VAL CG2 C 22.574 0.300 2
626 54 54 VAL N N 117.817 0.300 1
627 55 55 ASP H H 8.456 0.020 1
628 55 55 ASP HA H 4.287 0.020 1
629 55 55 ASP HB2 H 2.788 0.020 2
630 55 55 ASP HB3 H 2.595 0.020 2
631 55 55 ASP C C 178.508 0.300 1
632 55 55 ASP CA C 57.618 0.300 1
633 55 55 ASP CB C 41.227 0.300 1
634 55 55 ASP N N 119.601 0.300 1
635 56 56 LYS H H 7.921 0.020 1
636 56 56 LYS HA H 3.935 0.020 1
637 56 56 LYS HB2 H 1.892 0.020 2
638 56 56 LYS HB3 H 1.907 0.020 2
639 56 56 LYS HG2 H 1.398 0.020 2
640 56 56 LYS HG3 H 1.390 0.020 2
641 56 56 LYS HD2 H 1.646 0.020 2
642 56 56 LYS HD3 H 1.565 0.020 2
643 56 56 LYS HE2 H 2.963 0.020 2
644 56 56 LYS HE3 H 2.960 0.020 2
645 56 56 LYS C C 179.509 0.300 1
646 56 56 LYS CA C 59.889 0.300 1
647 56 56 LYS CB C 32.520 0.300 1
648 56 56 LYS CG C 25.599 0.300 1
649 56 56 LYS CD C 29.288 0.300 1
650 56 56 LYS CE C 42.139 0.300 1
651 56 56 LYS N N 117.890 0.300 1
652 57 57 VAL H H 7.292 0.020 1
653 57 57 VAL HA H 3.722 0.020 1
654 57 57 VAL HB H 2.244 0.020 1
655 57 57 VAL HG1 H 1.035 0.020 2
656 57 57 VAL HG2 H 0.923 0.020 2
657 57 57 VAL C C 177.928 0.300 1
658 57 57 VAL CA C 66.218 0.300 1
659 57 57 VAL CB C 32.331 0.300 1
660 57 57 VAL CG1 C 22.557 0.300 2
661 57 57 VAL CG2 C 21.460 0.300 2
662 57 57 VAL N N 119.196 0.300 1
663 58 58 MET H H 8.313 0.020 1
664 58 58 MET HA H 4.128 0.020 1
665 58 58 MET HB2 H 2.301 0.020 2
666 58 58 MET HB3 H 1.888 0.020 2
667 58 58 MET HG2 H 2.850 0.020 2
668 58 58 MET HG3 H 2.854 0.020 2
669 58 58 MET HE H 1.991 0.020 1
670 58 58 MET C C 178.952 0.300 1
671 58 58 MET CA C 57.582 0.300 1
672 58 58 MET CB C 31.511 0.300 1
673 58 58 MET CG C 33.524 0.300 1
674 58 58 MET CE C 18.332 0.300 1
675 58 58 MET N N 115.902 0.300 1
676 59 59 LYS H H 8.563 0.020 1
677 59 59 LYS HA H 4.072 0.020 1
678 59 59 LYS HB2 H 1.921 0.020 2
679 59 59 LYS HB3 H 1.882 0.020 2
680 59 59 LYS HG2 H 1.533 0.020 2
681 59 59 LYS HG3 H 1.540 0.020 2
682 59 59 LYS HD2 H 1.639 0.020 2
683 59 59 LYS HD3 H 1.646 0.020 2
684 59 59 LYS HE2 H 2.953 0.020 2
685 59 59 LYS HE3 H 2.975 0.020 2
686 59 59 LYS C C 179.149 0.300 1
687 59 59 LYS CA C 59.160 0.300 1
688 59 59 LYS CB C 32.545 0.300 1
689 59 59 LYS CG C 25.666 0.300 1
690 59 59 LYS CD C 29.140 0.300 1
691 59 59 LYS CE C 42.139 0.300 1
692 59 59 LYS N N 118.845 0.300 1
693 60 60 GLU H H 7.467 0.020 1
694 60 60 GLU HA H 4.032 0.020 1
695 60 60 GLU HB2 H 2.101 0.020 2
696 60 60 GLU HB3 H 2.186 0.020 2
697 60 60 GLU HG2 H 2.259 0.020 2
698 60 60 GLU HG3 H 2.296 0.020 2
699 60 60 GLU C C 179.083 0.300 1
700 60 60 GLU CA C 59.766 0.300 1
701 60 60 GLU CB C 28.757 0.300 1
702 60 60 GLU CG C 36.438 0.300 1
703 60 60 GLU N N 119.868 0.300 1
704 61 61 LEU H H 7.597 0.020 1
705 61 61 LEU HA H 3.967 0.020 1
706 61 61 LEU HB2 H 1.861 0.020 2
707 61 61 LEU HB3 H 1.462 0.020 2
708 61 61 LEU HG H 2.213 0.020 1
709 61 61 LEU HD1 H 0.848 0.020 2
710 61 61 LEU HD2 H 0.793 0.020 2
711 61 61 LEU C C 177.870 0.300 1
712 61 61 LEU CA C 57.251 0.300 1
713 61 61 LEU CB C 40.770 0.300 1
714 61 61 LEU CG C 26.352 0.300 1
715 61 61 LEU CD1 C 22.393 0.300 2
716 61 61 LEU CD2 C 26.287 0.300 2
717 61 61 LEU N N 116.866 0.300 1
718 62 62 ASP H H 7.509 0.020 1
719 62 62 ASP HA H 4.487 0.020 1
720 62 62 ASP HB2 H 2.708 0.020 2
721 62 62 ASP HB3 H 2.727 0.020 2
722 62 62 ASP C C 178.871 0.300 1
723 62 62 ASP CA C 56.121 0.300 1
724 62 62 ASP CB C 41.826 0.300 1
725 62 62 ASP N N 115.773 0.300 1
726 63 63 GLU H H 8.068 0.020 1
727 63 63 GLU HA H 4.131 0.020 1
728 63 63 GLU HB2 H 2.042 0.020 2
729 63 63 GLU HB3 H 2.008 0.020 2
730 63 63 GLU HG2 H 2.431 0.020 2
731 63 63 GLU HG3 H 2.277 0.020 2
732 63 63 GLU C C 176.937 0.300 1
733 63 63 GLU CA C 58.053 0.300 1
734 63 63 GLU CB C 30.119 0.300 1
735 63 63 GLU CG C 36.428 0.300 1
736 63 63 GLU N N 119.120 0.300 1
737 64 64 ASN H H 7.719 0.020 1
738 64 64 ASN HA H 5.122 0.020 1
739 64 64 ASN HB2 H 2.671 0.020 2
740 64 64 ASN HB3 H 2.929 0.020 2
741 64 64 ASN HD21 H 8.004 0.020 2
742 64 64 ASN HD22 H 6.984 0.020 2
743 64 64 ASN C C 176.299 0.300 1
744 64 64 ASN CA C 52.221 0.300 1
745 64 64 ASN CB C 38.943 0.300 1
746 64 64 ASN N N 117.779 0.300 1
747 64 64 ASN ND2 N 114.444 0.300 1
748 65 65 GLY H H 7.705 0.020 1
749 65 65 GLY HA2 H 3.978 0.020 2
750 65 65 GLY HA3 H 3.978 0.020 2
751 65 65 GLY C C 174.113 0.300 1
752 65 65 GLY CA C 47.965 0.300 1
753 65 65 GLY N N 106.860 0.300 1
754 66 66 ASP H H 8.266 0.020 1
755 66 66 ASP HA H 4.837 0.020 1
756 66 66 ASP HB2 H 2.673 0.020 2
757 66 66 ASP HB3 H 2.795 0.020 2
758 66 66 ASP C C 177.865 0.300 1
759 66 66 ASP CA C 54.199 0.300 1
760 66 66 ASP CB C 40.784 0.300 1
761 66 66 ASP N N 115.761 0.300 1
762 67 67 GLY H H 8.237 0.020 1
763 67 67 GLY HA2 H 4.196 0.020 2
764 67 67 GLY HA3 H 3.843 0.020 2
765 67 67 GLY C C 172.364 0.300 1
766 67 67 GLY CA C 45.136 0.300 1
767 67 67 GLY N N 109.034 0.300 1
768 68 68 GLU H H 8.415 0.020 1
769 68 68 GLU HA H 5.169 0.020 1
770 68 68 GLU HB2 H 1.923 0.020 2
771 68 68 GLU HB3 H 1.927 0.020 2
772 68 68 GLU HG2 H 2.082 0.020 2
773 68 68 GLU HG3 H 2.262 0.020 2
774 68 68 GLU C C 176.201 0.300 1
775 68 68 GLU CA C 55.328 0.300 1
776 68 68 GLU CB C 33.900 0.300 1
777 68 68 GLU CG C 36.550 0.300 1
778 68 68 GLU N N 117.964 0.300 1
779 69 69 VAL H H 9.134 0.020 1
780 69 69 VAL HA H 4.901 0.020 1
781 69 69 VAL HB H 2.393 0.020 1
782 69 69 VAL HG1 H 0.928 0.020 2
783 69 69 VAL HG2 H 0.978 0.020 2
784 69 69 VAL C C 174.378 0.300 1
785 69 69 VAL CA C 59.551 0.300 1
786 69 69 VAL CB C 35.098 0.300 1
787 69 69 VAL CG1 C 22.508 0.300 2
788 69 69 VAL CG2 C 20.426 0.300 2
789 69 69 VAL N N 116.232 0.300 1
790 70 70 ASP H H 8.233 0.020 1
791 70 70 ASP HA H 5.531 0.020 1
792 70 70 ASP HB2 H 3.528 0.020 2
793 70 70 ASP HB3 H 2.746 0.020 2
794 70 70 ASP C C 176.081 0.300 1
795 70 70 ASP CA C 51.315 0.300 1
796 70 70 ASP CB C 42.873 0.300 1
797 70 70 ASP N N 121.337 0.300 1
798 71 71 PHE H H 9.370 0.020 1
799 71 71 PHE HA H 3.449 0.020 1
800 71 71 PHE HB2 H 2.807 0.020 2
801 71 71 PHE HB3 H 2.753 0.020 2
802 71 71 PHE HD1 H 6.514 0.020 3
803 71 71 PHE HD2 H 6.514 0.020 3
804 71 71 PHE HE1 H 7.028 0.020 3
805 71 71 PHE HE2 H 7.028 0.020 3
806 71 71 PHE HZ H 7.081 0.020 1
807 71 71 PHE C C 176.693 0.300 1
808 71 71 PHE CA C 61.576 0.300 1
809 71 71 PHE CB C 40.468 0.300 1
810 71 71 PHE CD1 C 132.406 0.300 3
811 71 71 PHE CD2 C 132.406 0.300 3
812 71 71 PHE CE1 C 130.529 0.300 3
813 71 71 PHE CE2 C 130.529 0.300 3
814 71 71 PHE CZ C 128.954 0.300 1
815 71 71 PHE N N 119.131 0.300 1
816 72 72 GLN H H 8.096 0.020 1
817 72 72 GLN HA H 3.438 0.020 1
818 72 72 GLN HB2 H 2.136 0.020 2
819 72 72 GLN HB3 H 2.130 0.020 2
820 72 72 GLN HG2 H 2.293 0.020 2
821 72 72 GLN HG3 H 2.149 0.020 2
822 72 72 GLN HE21 H 7.626 0.020 2
823 72 72 GLN HE22 H 6.771 0.020 2
824 72 72 GLN C C 177.396 0.300 1
825 72 72 GLN CA C 60.767 0.300 1
826 72 72 GLN CB C 28.783 0.300 1
827 72 72 GLN CG C 36.532 0.300 1
828 72 72 GLN N N 116.462 0.300 1
829 72 72 GLN NE2 N 110.924 0.300 1
830 73 73 GLU H H 8.139 0.020 1
831 73 73 GLU HA H 3.987 0.020 1
832 73 73 GLU HB2 H 2.327 0.020 2
833 73 73 GLU HB3 H 1.994 0.020 2
834 73 73 GLU HG2 H 2.235 0.020 2
835 73 73 GLU HG3 H 2.496 0.020 2
836 73 73 GLU C C 178.861 0.300 1
837 73 73 GLU CA C 59.279 0.300 1
838 73 73 GLU CB C 30.306 0.300 1
839 73 73 GLU CG C 36.820 0.300 1
840 73 73 GLU N N 119.541 0.300 1
841 74 74 TYR H H 8.157 0.020 1
842 74 74 TYR HA H 4.322 0.020 1
843 74 74 TYR HB2 H 3.112 0.020 2
844 74 74 TYR HB3 H 3.311 0.020 2
845 74 74 TYR HD1 H 6.960 0.020 3
846 74 74 TYR HD2 H 6.960 0.020 3
847 74 74 TYR HE1 H 6.533 0.020 3
848 74 74 TYR HE2 H 6.533 0.020 3
849 74 74 TYR C C 175.562 0.300 1
850 74 74 TYR CA C 60.327 0.300 1
851 74 74 TYR CB C 36.867 0.300 1
852 74 74 TYR CD1 C 134.838 0.300 3
853 74 74 TYR CD2 C 134.838 0.300 3
854 74 74 TYR CE1 C 117.806 0.300 3
855 74 74 TYR CE2 C 117.806 0.300 3
856 74 74 TYR N N 122.065 0.300 1
857 75 75 VAL H H 7.915 0.020 1
858 75 75 VAL HA H 2.670 0.020 1
859 75 75 VAL HB H 1.620 0.020 1
860 75 75 VAL HG1 H 0.413 0.020 2
861 75 75 VAL HG2 H 0.207 0.020 2
862 75 75 VAL C C 177.425 0.300 1
863 75 75 VAL CA C 67.001 0.300 1
864 75 75 VAL CB C 30.701 0.300 1
865 75 75 VAL CG1 C 22.514 0.300 2
866 75 75 VAL CG2 C 23.834 0.300 2
867 75 75 VAL N N 119.872 0.300 1
868 76 76 VAL H H 7.545 0.020 1
869 76 76 VAL HA H 3.350 0.020 1
870 76 76 VAL HB H 2.172 0.020 1
871 76 76 VAL HG1 H 1.009 0.020 2
872 76 76 VAL HG2 H 0.877 0.020 2
873 76 76 VAL C C 178.933 0.300 1
874 76 76 VAL CA C 66.800 0.300 1
875 76 76 VAL CB C 31.600 0.300 1
876 76 76 VAL CG1 C 23.829 0.300 2
877 76 76 VAL CG2 C 21.000 0.300 2
878 76 76 VAL N N 119.169 0.300 1
879 77 77 LEU H H 7.789 0.020 1
880 77 77 LEU HA H 4.179 0.020 1
881 77 77 LEU HB2 H 1.964 0.020 2
882 77 77 LEU HB3 H 1.303 0.020 2
883 77 77 LEU HG H 1.889 0.020 1
884 77 77 LEU HD1 H 0.909 0.020 2
885 77 77 LEU HD2 H 0.932 0.020 2
886 77 77 LEU C C 179.226 0.300 1
887 77 77 LEU CA C 58.273 0.300 1
888 77 77 LEU CB C 41.992 0.300 1
889 77 77 LEU CG C 27.602 0.300 1
890 77 77 LEU CD1 C 23.540 0.300 2
891 77 77 LEU CD2 C 26.540 0.300 2
892 77 77 LEU N N 121.356 0.300 1
893 78 78 VAL H H 8.350 0.020 1
894 78 78 VAL HA H 3.453 0.020 1
895 78 78 VAL HB H 1.851 0.020 1
896 78 78 VAL HG1 H 0.919 0.020 2
897 78 78 VAL HG2 H 0.634 0.020 2
898 78 78 VAL C C 180.653 0.300 1
899 78 78 VAL CA C 67.253 0.300 1
900 78 78 VAL CB C 31.392 0.300 1
901 78 78 VAL CG1 C 22.820 0.300 2
902 78 78 VAL CG2 C 23.972 0.300 2
903 78 78 VAL N N 119.358 0.300 1
904 79 79 ALA H H 9.009 0.020 1
905 79 79 ALA HA H 4.038 0.020 1
906 79 79 ALA HB H 1.455 0.020 1
907 79 79 ALA C C 178.321 0.300 1
908 79 79 ALA CA C 56.081 0.300 1
909 79 79 ALA CB C 18.289 0.300 1
910 79 79 ALA N N 125.018 0.300 1
911 80 80 ALA H H 8.311 0.020 1
912 80 80 ALA HA H 4.003 0.020 1
913 80 80 ALA HB H 1.522 0.020 1
914 80 80 ALA C C 181.548 0.300 1
915 80 80 ALA CA C 55.419 0.300 1
916 80 80 ALA CB C 17.669 0.300 1
917 80 80 ALA N N 121.933 0.300 1
918 81 81 LEU H H 8.056 0.020 1
919 81 81 LEU HA H 4.033 0.020 1
920 81 81 LEU HB2 H 1.387 0.020 2
921 81 81 LEU HB3 H 2.017 0.020 2
922 81 81 LEU HG H 1.444 0.020 1
923 81 81 LEU HD1 H 0.945 0.020 2
924 81 81 LEU HD2 H 0.912 0.020 2
925 81 81 LEU C C 178.536 0.300 1
926 81 81 LEU CA C 57.663 0.300 1
927 81 81 LEU CB C 41.953 0.300 1
928 81 81 LEU CG C 27.140 0.300 1
929 81 81 LEU CD1 C 27.555 0.300 2
930 81 81 LEU CD2 C 24.805 0.300 2
931 81 81 LEU N N 117.563 0.300 1
932 82 82 THR H H 8.299 0.020 1
933 82 82 THR HA H 3.669 0.020 1
934 82 82 THR HB H 4.682 0.020 1
935 82 82 THR HG2 H 1.192 0.020 1
936 82 82 THR C C 176.658 0.300 1
937 82 82 THR CA C 68.836 0.300 1
938 82 82 THR CB C 67.515 0.300 1
939 82 82 THR CG2 C 21.849 0.300 1
940 82 82 THR N N 117.473 0.300 1
941 83 83 VAL H H 7.953 0.020 1
942 83 83 VAL HA H 3.126 0.020 1
943 83 83 VAL HB H 1.754 0.020 1
944 83 83 VAL HG1 H 0.441 0.020 2
945 83 83 VAL HG2 H 0.418 0.020 2
946 83 83 VAL C C 176.323 0.300 1
947 83 83 VAL CA C 65.247 0.300 1
948 83 83 VAL CB C 31.022 0.300 1
949 83 83 VAL CG1 C 22.434 0.300 2
950 83 83 VAL CG2 C 20.956 0.300 2
951 83 83 VAL N N 121.111 0.300 1
952 84 84 ALA H H 7.105 0.020 1
953 84 84 ALA HA H 4.573 0.020 1
954 84 84 ALA HB H 1.704 0.020 1
955 84 84 ALA C C 177.919 0.300 1
956 84 84 ALA CA C 54.020 0.300 1
957 84 84 ALA CB C 20.943 0.300 1
958 84 84 ALA N N 117.068 0.300 1
959 85 85 CYS H H 7.371 0.020 1
960 85 85 CYS HA H 4.540 0.020 1
961 85 85 CYS HB2 H 2.501 0.020 2
962 85 85 CYS HB3 H 3.048 0.020 2
963 85 85 CYS C C 173.282 0.300 1
964 85 85 CYS CA C 60.342 0.300 1
965 85 85 CYS CB C 32.440 0.300 1
966 85 85 CYS N N 112.195 0.300 1
967 86 86 ASN H H 8.347 0.020 1
968 86 86 ASN HA H 4.497 0.020 1
969 86 86 ASN HB2 H 2.107 0.020 2
970 86 86 ASN HB3 H 2.672 0.020 2
971 86 86 ASN HD21 H 7.204 0.020 2
972 86 86 ASN HD22 H 6.039 0.020 2
973 86 86 ASN CA C 54.737 0.300 1
974 86 86 ASN CB C 42.130 0.300 1
975 86 86 ASN N N 118.815 0.300 1
976 86 86 ASN ND2 N 112.968 0.300 1
977 87 87 ASN HA H 4.325 0.020 1
978 87 87 ASN HB2 H 2.830 0.020 2
979 87 87 ASN HB3 H 2.781 0.020 2
980 87 87 ASN HD21 H 7.504 0.020 2
981 87 87 ASN HD22 H 6.840 0.020 2
982 87 87 ASN C C 176.216 0.300 1
983 87 87 ASN CA C 56.570 0.300 1
984 87 87 ASN CB C 38.479 0.300 1
985 87 87 ASN ND2 N 111.623 0.300 1
986 88 88 PHE H H 8.642 0.020 1
987 88 88 PHE HA H 4.097 0.020 1
988 88 88 PHE HB2 H 3.145 0.020 2
989 88 88 PHE HB3 H 2.046 0.020 2
990 88 88 PHE HD1 H 5.846 0.020 3
991 88 88 PHE HD2 H 5.846 0.020 3
992 88 88 PHE HE1 H 6.357 0.020 3
993 88 88 PHE HE2 H 6.357 0.020 3
994 88 88 PHE HZ H 6.750 0.020 1
995 88 88 PHE C C 176.803 0.300 1
996 88 88 PHE CA C 61.023 0.300 1
997 88 88 PHE CB C 39.682 0.300 1
998 88 88 PHE CD1 C 131.824 0.300 3
999 88 88 PHE CE1 C 129.679 0.300 3
1000 88 88 PHE CE2 C 129.679 0.300 3
1001 88 88 PHE CZ C 128.766 0.300 1
1002 88 88 PHE N N 120.522 0.300 1
1003 89 89 PHE H H 7.408 0.020 1
1004 89 89 PHE HA H 3.803 0.020 1
1005 89 89 PHE HB2 H 2.847 0.020 2
1006 89 89 PHE HB3 H 2.847 0.020 2
1007 89 89 PHE HD1 H 7.258 0.020 3
1008 89 89 PHE HD2 H 7.258 0.020 3
1009 89 89 PHE HE1 H 6.949 0.020 3
1010 89 89 PHE HE2 H 6.949 0.020 3
1011 89 89 PHE HZ H 5.668 0.020 1
1012 89 89 PHE C C 173.691 0.300 1
1013 89 89 PHE CA C 59.208 0.300 1
1014 89 89 PHE CB C 39.029 0.300 1
1015 89 89 PHE CD1 C 133.182 0.300 3
1016 89 89 PHE CD2 C 133.182 0.300 3
1017 89 89 PHE CE1 C 130.641 0.300 3
1018 89 89 PHE CE2 C 130.641 0.300 3
1019 89 89 PHE CZ C 130.499 0.300 1
1020 89 89 PHE N N 112.727 0.300 1
1021 90 90 TRP H H 7.359 0.020 1
1022 90 90 TRP HA H 4.590 0.020 1
1023 90 90 TRP HB2 H 2.665 0.020 2
1024 90 90 TRP HB3 H 3.518 0.020 2
1025 90 90 TRP HD1 H 7.448 0.020 1
1026 90 90 TRP HE1 H 10.465 0.020 1
1027 90 90 TRP HE3 H 7.656 0.020 1
1028 90 90 TRP HZ2 H 7.489 0.020 1
1029 90 90 TRP HZ3 H 7.108 0.020 1
1030 90 90 TRP HH2 H 7.173 0.020 1
1031 90 90 TRP C C 175.269 0.300 1
1032 90 90 TRP CA C 56.840 0.300 1
1033 90 90 TRP CB C 31.400 0.300 1
1034 90 90 TRP CD1 C 128.168 0.300 1
1035 90 90 TRP CE3 C 120.781 0.300 1
1036 90 90 TRP CZ2 C 114.679 0.300 1
1037 90 90 TRP CZ3 C 121.543 0.300 1
1038 90 90 TRP CH2 C 124.159 0.300 1
1039 90 90 TRP N N 118.731 0.300 1
1040 90 90 TRP NE1 N 129.154 0.300 1
1041 91 91 GLU H H 7.766 0.020 1
1042 91 91 GLU HA H 4.342 0.020 1
1043 91 91 GLU HB2 H 1.996 0.020 2
1044 91 91 GLU HB3 H 1.905 0.020 2
1045 91 91 GLU HG2 H 2.255 0.020 2
1046 91 91 GLU HG3 H 2.207 0.020 2
1047 91 91 GLU C C 176.081 0.300 1
1048 91 91 GLU CA C 56.857 0.300 1
1049 91 91 GLU CB C 30.548 0.300 1
1050 91 91 GLU CG C 36.124 0.300 1
1051 91 91 GLU N N 121.302 0.300 1
1052 92 92 ASN H H 8.462 0.020 1
1053 92 92 ASN HA H 4.767 0.020 1
1054 92 92 ASN HB2 H 2.880 0.020 2
1055 92 92 ASN HB3 H 2.712 0.020 2
1056 92 92 ASN HD21 H 7.471 0.020 2
1057 92 92 ASN HD22 H 6.814 0.020 2
1058 92 92 ASN C C 174.283 0.300 1
1059 92 92 ASN CA C 53.407 0.300 1
1060 92 92 ASN CB C 39.276 0.300 1
1061 92 92 ASN N N 120.522 0.300 1
1062 92 92 ASN ND2 N 112.575 0.300 1
1063 93 93 SER H H 7.832 0.020 1
1064 93 93 SER HA H 4.261 0.020 1
1065 93 93 SER HB2 H 3.859 0.020 2
1066 93 93 SER HB3 H 3.857 0.020 2
1067 93 93 SER CA C 60.174 0.300 1
1068 93 93 SER CB C 65.117 0.300 1
1069 93 93 SER N N 121.449 0.300 1
stop_
save_
save_heteronuclear_T1_list_1
_Saveframe_category T1_relaxation
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 400
_T1_coherence_type Nz
_T1_value_units s
_Mol_system_component_name S100A1E32Q_1
_Text_data_format .
_Text_data .
loop_
_T1_ID
_Residue_seq_code
_Residue_label
_Atom_name
_T1_value
_T1_value_error
1 2 SER N 0.433 0.025
2 3 GLU N 0.390 0.023
3 4 LEU N 0.420 0.007
4 5 GLU N 0.406 0.007
5 6 THR N 0.405 0.006
6 7 ALA N 0.410 0.005
7 8 MET N 0.429 0.004
8 10 THR N 0.422 0.005
9 12 ILE N 0.416 0.005
10 14 VAL N 0.415 0.004
11 15 PHE N 0.411 0.005
12 16 HIS N 0.415 0.004
13 17 ALA N 0.414 0.003
14 18 HIS N 0.428 0.004
15 20 GLY N 0.397 0.005
16 21 LYS N 0.411 0.006
17 22 GLU N 0.405 0.011
18 23 GLY N 0.398 0.012
19 24 ASP N 0.418 0.009
20 25 LYS N 0.420 0.010
21 26 TYR N 0.412 0.004
22 27 LYS N 0.425 0.004
23 29 SER N 0.427 0.004
24 30 LYS N 0.414 0.006
25 31 LYS N 0.418 0.004
26 32 GLN N 0.407 0.003
27 33 LEU N 0.419 0.004
28 34 LYS N 0.420 0.004
29 35 GLU N 0.415 0.003
30 36 LEU N 0.411 0.003
31 38 GLN N 0.427 0.003
32 39 THR N 0.433 0.003
33 40 GLU N 0.417 0.005
34 41 LEU N 0.423 0.004
35 42 SER N 0.436 0.004
36 43 GLY N 0.416 0.006
37 44 PHE N 0.450 0.006
38 45 LEU N 0.422 0.004
39 46 ASP N 0.428 0.003
40 47 ALA N 0.457 0.003
41 48 GLN N 0.442 0.004
42 51 VAL N 0.464 0.005
43 52 ASP N 0.434 0.003
44 53 ALA N 0.438 0.002
45 54 VAL N 0.442 0.002
46 55 ASP N 0.429 0.002
47 56 LYS N 0.441 0.002
48 57 VAL N 0.434 0.002
49 58 MET N 0.427 0.002
50 59 LYS N 0.425 0.002
51 60 GLU N 0.435 0.003
52 61 LEU N 0.429 0.003
53 62 ASP N 0.457 0.004
54 63 GLU N 0.459 0.003
55 64 ASN N 0.397 0.008
56 65 GLY N 0.408 0.007
57 66 ASP N 0.395 0.006
58 67 GLY N 0.419 0.005
59 68 GLU N 0.460 0.005
60 69 VAL N 0.440 0.004
61 70 ASP N 0.431 0.003
62 71 PHE N 0.436 0.007
63 72 GLN N 0.455 0.003
64 73 GLU N 0.430 0.003
65 74 TYR N 0.426 0.004
66 75 VAL N 0.419 0.002
67 78 VAL N 0.433 0.003
68 79 ALA N 0.414 0.003
69 81 LEU N 0.423 0.004
70 82 THR N 0.425 0.005
71 84 ALA N 0.416 0.004
72 85 CYS N 0.413 0.005
73 86 ASN N 0.438 0.004
74 89 PHE N 0.410 0.007
75 90 TRP N 0.423 0.009
76 92 ASN N 0.461 0.014
77 93 SER N 0.868 0.038
stop_
save_
save_heteronuclear_T1_list_2
_Saveframe_category T1_relaxation
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 500
_T1_coherence_type Nz
_T1_value_units s
_Mol_system_component_name S100A1E32Q_1
_Text_data_format .
_Text_data .
loop_
_T1_ID
_Residue_seq_code
_Residue_label
_Atom_name
_T1_value
_T1_value_error
1 2 SER N 0.574 0.039
2 3 GLU N 0.615 0.032
3 4 LEU N 0.570 0.007
4 5 GLU N 0.580 0.006
5 6 THR N 0.582 0.010
6 7 ALA N 0.573 0.005
7 8 MET N 0.576 0.006
8 10 THR N 0.587 0.010
9 12 ILE N 0.561 0.009
10 14 VAL N 0.567 0.009
11 15 PHE N 0.577 0.009
12 16 HIS N 0.584 0.008
13 17 ALA N 0.568 0.005
14 18 HIS N 0.582 0.006
15 20 GLY N 0.556 0.003
16 21 LYS N 0.551 0.003
17 22 GLU N 0.560 0.017
18 23 GLY N 0.566 0.015
19 24 ASP N 0.599 0.014
20 25 LYS N 0.558 0.011
21 26 TYR N 0.566 0.009
22 27 LYS N 0.576 0.008
23 29 SER N 0.555 0.008
24 30 LYS N 0.542 0.005
25 31 LYS N 0.562 0.006
26 32 GLN N 0.548 0.005
27 33 LEU N 0.541 0.005
28 34 LYS N 0.555 0.004
29 35 GLU N 0.566 0.004
30 36 LEU N 0.544 0.006
31 38 GLN N 0.569 0.004
32 39 THR N 0.589 0.008
33 40 GLU N 0.569 0.009
34 41 LEU N 0.579 0.008
35 42 SER N 0.605 0.007
36 43 GLY N 0.608 0.010
37 44 PHE N 0.608 0.009
38 45 LEU N 0.560 0.006
39 46 ASP N 0.553 0.005
40 47 ALA N 0.614 0.005
41 48 GLN N 0.564 0.005
42 51 VAL N 0.617 0.008
43 52 ASP N 0.573 0.004
44 53 ALA N 0.574 0.003
45 54 VAL N 0.587 0.005
46 55 ASP N 0.575 0.003
47 56 LYS N 0.575 0.006
48 57 VAL N 0.577 0.004
49 58 MET N 0.577 0.005
50 59 LYS N 0.573 0.005
51 60 GLU N 0.579 0.003
52 61 LEU N 0.575 0.005
53 62 ASP N 0.614 0.004
54 63 GLU N 0.614 0.004
55 64 ASN N 0.560 0.014
56 65 GLY N 0.576 0.009
57 66 ASP N 0.544 0.007
58 67 GLY N 0.561 0.006
59 68 GLU N 0.611 0.003
60 69 VAL N 0.588 0.011
61 70 ASP N 0.563 0.007
62 71 PHE N 0.599 0.007
63 72 GLN N 0.593 0.004
64 73 GLU N 0.583 0.009
65 74 TYR N 0.561 0.005
66 75 VAL N 0.551 0.002
67 78 VAL N 0.570 0.006
68 79 ALA N 0.542 0.005
69 81 LEU N 0.569 0.007
70 82 THR N 0.576 0.003
71 84 ALA N 0.559 0.006
72 85 CYS N 0.582 0.009
73 86 ASN N 0.586 0.002
74 89 PHE N 0.555 0.010
75 90 TRP N 0.570 0.007
76 92 ASN N 0.627 0.015
77 93 SER N 1.084 0.011
stop_
save_
save_heteronuclear_T1_list_3
_Saveframe_category T1_relaxation
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 700
_T1_coherence_type Nz
_T1_value_units s
_Mol_system_component_name S100A1E32Q_1
_Text_data_format .
_Text_data .
loop_
_T1_ID
_Residue_seq_code
_Residue_label
_Atom_name
_T1_value
_T1_value_error
1 2 SER N 0.6626 0.0424
2 3 GLU N 0.6676 0.0452
3 4 LEU N 0.7868 7.9235e-3
4 5 GLU N 0.7668 0.0167
5 6 THR N 0.7698 0.0161
6 7 ALA N 0.8028 0.0128
7 8 MET N 0.8456 0.0115
8 10 THR N 0.8196 0.0169
9 12 ILE N 0.8215 8.9080e-3
10 14 VAL N 0.8116 0.0127
11 15 PHE N 0.7843 0.0141
12 16 HIS N 0.7834 0.0135
13 17 ALA N 0.8030 9.4147e-3
14 18 HIS N 0.8269 0.0108
15 20 GLY N 0.7126 0.0133
16 21 LYS N 0.7557 0.0162
17 22 GLU N 0.7027 0.0253
18 23 GLY N 0.6036 0.0267
19 24 ASP N 0.6821 0.0257
20 25 LYS N 0.6916 0.0178
21 26 TYR N 0.7674 8.9513e-3
22 27 LYS N 0.7906 0.0119
23 29 SER N 0.7601 9.0118e-3
24 30 LYS N 0.7737 0.0133
25 31 LYS N 0.7903 8.4934e-3
26 32 GLN N 0.7885 7.3978e-3
27 33 LEU N 0.7913 5.8236e-3
28 34 LYS N 0.8201 7.1299e-3
29 35 GLU N 0.8508 0.0105
30 36 LEU N 0.8130 0.0124
31 38 GLN N 0.8535 9.7622e-3
32 39 THR N 0.8163 0.0135
33 40 GLU N 0.7926 0.0157
34 41 LEU N 0.8314 0.0136
35 42 SER N 0.8325 0.0121
36 43 GLY N 0.7771 0.0100
37 44 PHE N 0.8515 0.0109
38 45 LEU N 0.8467 0.0128
39 46 ASP N 0.8104 7.6847e-3
40 47 ALA N 0.8690 0.0115
41 48 GLN N 0.7602 4.9695e-3
42 51 VAL N 0.9542 9.1960e-3
43 52 ASP N 0.8481 7.2647e-3
44 53 ALA N 0.8832 0.0107
45 54 VAL N 0.9049 9.9079e-3
46 55 ASP N 0.8892 0.0107
47 56 LYS N 0.8827 0.0103
48 57 VAL N 0.9107 9.8706e-3
49 58 MET N 0.8694 0.0102
50 59 LYS N 0.8870 0.0105
51 60 GLU N 0.8926 8.2067e-3
52 61 LEU N 0.8531 9.3155e-3
53 62 ASP N 0.9094 0.0116
54 63 GLU N 0.8690 0.0102
55 64 ASN N 0.7058 0.0231
56 65 GLY N 0.6926 0.0235
57 66 ASP N 0.6694 0.0167
58 67 GLY N 0.7217 0.0118
59 68 GLU N 0.7938 0.0110
60 69 VAL N 0.8512 9.4917e-3
61 70 ASP N 0.8519 0.0115
62 71 PHE N 0.8491 0.0117
63 72 GLN N 0.8837 9.6055e-3
64 73 GLU N 0.8564 0.0104
65 74 TYR N 0.8483 0.0122
66 75 VAL N 0.8257 6.6132e-3
67 78 VAL N 0.8541 0.0116
68 79 ALA N 0.8129 6.8720e-3
69 81 LEU N 0.8523 0.0104
70 82 THR N 0.8422 9.7878e-3
71 84 ALA N 0.8368 6.8615e-3
72 85 CYS N 0.8080 0.0155
73 86 ASN N 0.8120 0.0149
74 89 PHE N 0.7600 0.0161
75 90 TRP N 0.7065 0.0184
76 92 ASN N 0.5800 0.0301
77 93 SER N 0.8609 0.0316
stop_
save_
save_heteronuclear_T2_list_1
_Saveframe_category T2_relaxation
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 400
_T2_coherence_type Nxy
_T2_value_units s
_Mol_system_component_name S100A1E32Q_1
_Text_data_format .
_Text_data .
loop_
_T2_ID
_Residue_seq_code
_Residue_label
_Atom_name
_T2_value
_T2_value_error
_Rex_value
_Rex_error
1 2 SER N 0.1086 4.0301e-3 . .
2 3 GLU N 0.0856 3.3543e-3 . .
3 4 LEU N 0.1002 1.0243e-3 . .
4 5 GLU N 0.0935 1.6095e-3 . .
5 6 THR N 0.0963 6.9542e-4 . .
6 7 ALA N 0.0987 1.0429e-3 . .
7 8 MET N 0.0953 8.5391e-4 . .
8 10 THR N 0.0942 7.6338e-4 . .
9 12 ILE N 0.0984 8.1343e-4 . .
10 14 VAL N 0.0960 4.6990e-4 . .
11 15 PHE N 0.0919 7.0026e-4 . .
12 16 HIS N 0.0907 1.4140e-3 . .
13 17 ALA N 0.0936 6.4792e-4 . .
14 18 HIS N 0.0930 7.1769e-4 . .
15 20 GLY N 0.1061 1.3388e-3 . .
16 21 LYS N 0.1056 9.2550e-4 . .
17 22 GLU N 0.0605 5.3015e-4 . .
18 23 GLY N 0.0921 1.6298e-3 . .
19 24 ASP N 0.1140 6.6294e-4 . .
20 25 LYS N 0.0854 6.4849e-4 . .
21 26 TYR N 0.0924 1.0320e-3 . .
22 27 LYS N 0.0953 7.3638e-4 . .
23 29 SER N 0.1094 7.3035e-4 . .
24 30 LYS N 0.1053 9.5391e-4 . .
25 31 LYS N 0.1025 4.8350e-4 . .
26 32 GLN N 0.1027 4.9533e-4 . .
27 33 LEU N 0.1047 1.2048e-3 . .
28 34 LYS N 0.1022 6.4715e-4 . .
29 35 GLU N 0.0991 7.7551e-4 . .
30 36 LEU N 0.1049 7.3679e-4 . .
31 38 GLN N 0.1004 5.1452e-4 . .
32 39 THR N 0.1116 7.0953e-4 . .
33 40 GLU N 0.1041 1.1926e-3 . .
34 41 LEU N 0.0998 1.0348e-3 . .
35 42 SER N 0.1055 5.4523e-4 . .
36 43 GLY N 0.0993 1.4679e-3 . .
37 44 PHE N 0.1083 1.1491e-3 . .
38 45 LEU N 0.0969 9.7613e-4 . .
39 46 ASP N 0.1067 9.6732e-4 . .
40 47 ALA N 0.1098 8.6755e-4 . .
41 48 GLN N 0.1280 8.8530e-4 . .
42 51 VAL N 0.1093 5.0188e-4 . .
43 52 ASP N 0.0973 6.5331e-4 . .
44 53 ALA N 0.1038 7.0018e-4 . .
45 54 VAL N 0.1006 5.5610e-4 . .
46 55 ASP N 0.0995 6.9264e-4 . .
47 56 LYS N 0.0976 5.2391e-4 . .
48 57 VAL N 0.1027 9.0634e-4 . .
49 58 MET N 0.0956 6.3004e-4 . .
50 59 LYS N 0.0981 5.7704e-4 . .
51 60 GLU N 0.1006 6.3750e-4 . .
52 61 LEU N 0.0992 7.3858e-4 . .
53 62 ASP N 0.1052 8.4157e-4 . .
54 63 GLU N 0.1070 9.6126e-4 . .
55 64 ASN N 0.1049 1.5088e-3 . .
56 65 GLY N 0.1131 1.8555e-3 . .
57 66 ASP N 0.1055 5.7910e-4 . .
58 67 GLY N 0.1114 1.4636e-3 . .
59 68 GLU N 0.1168 1.4197e-3 . .
60 69 VAL N 0.0961 8.6758e-4 . .
61 70 ASP N 0.1013 7.5901e-4 . .
62 71 PHE N 0.0956 1.5001e-3 . .
63 72 GLN N 0.1036 4.8333e-4 . .
64 73 GLU N 0.0997 7.3573e-4 . .
65 74 TYR N 0.1021 8.4478e-4 . .
66 75 VAL N 0.0971 6.1269e-4 . .
67 78 VAL N 0.0990 6.0766e-4 . .
68 79 ALA N 0.0990 4.6074e-4 . .
69 81 LEU N 0.0943 5.9641e-4 . .
70 82 THR N 0.0963 7.4178e-4 . .
71 84 ALA N 0.0910 5.0468e-4 . .
72 85 CYS N 0.0974 1.2795e-3 . .
73 86 ASN N 0.1082 1.4160e-3 . .
74 89 PHE N 0.0914 1.2777e-3 . .
75 90 TRP N 0.1004 6.2499e-4 . .
76 92 ASN N 0.2061 5.3500e-3 . .
77 93 SER N 0.4757 7.0161e-3 . .
stop_
save_
save_heteronuclear_T2_list_2
_Saveframe_category T2_relaxation
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 500
_T2_coherence_type Nxy
_T2_value_units s
_Mol_system_component_name S100A1E32Q_1
_Text_data_format .
_Text_data .
loop_
_T2_ID
_Residue_seq_code
_Residue_label
_Atom_name
_T2_value
_T2_value_error
_Rex_value
_Rex_error
1 2 SER N 0.1070 6.3887e-3 . .
2 3 GLU N 0.1031 6.9181e-3 . .
3 4 LEU N 0.0986 1.0666e-3 . .
4 5 GLU N 0.0931 1.6082e-3 . .
5 6 THR N 0.0970 9.5102e-4 . .
6 7 ALA N 0.0931 1.4613e-3 . .
7 8 MET N 0.0940 1.1089e-3 . .
8 10 THR N 0.0935 1.0104e-3 . .
9 12 ILE N 0.0952 1.1328e-3 . .
10 14 VAL N 0.0906 1.0297e-3 . .
11 15 PHE N 0.0852 6.9386e-4 . .
12 16 HIS N 0.0869 1.2012e-3 . .
13 17 ALA N 0.0871 1.0625e-3 . .
14 18 HIS N 0.0922 1.8138e-3 . .
15 20 GLY N 0.1023 1.4276e-3 . .
16 21 LYS N 0.1060 1.6633e-3 . .
17 22 GLU N 0.0489 1.3475e-3 . .
18 23 GLY N 0.0792 1.6228e-3 . .
19 24 ASP N 0.1086 2.8320e-3 . .
20 25 LYS N 0.0748 1.6666e-3 . .
21 26 TYR N 0.0859 4.5014e-4 . .
22 27 LYS N 0.0921 7.5383e-4 . .
23 29 SER N 0.1075 1.2715e-3 . .
24 30 LYS N 0.0979 1.5048e-3 . .
25 31 LYS N 0.0975 9.8105e-4 . .
26 32 GLN N 0.0990 7.9105e-4 . .
27 33 LEU N 0.0984 5.4278e-4 . .
28 34 LYS N 0.0963 4.7013e-4 . .
29 35 GLU N 0.0973 7.4079e-4 . .
30 36 LEU N 0.0994 7.6837e-4 . .
31 38 GLN N 0.0991 1.2893e-3 . .
32 39 THR N 0.1058 1.6595e-3 . .
33 40 GLU N 0.1036 1.9920e-3 . .
34 41 LEU N 0.0972 1.2915e-3 . .
35 42 SER N 0.1067 1.2458e-3 . .
36 43 GLY N 0.0978 1.2700e-3 . .
37 44 PHE N 0.1045 1.8497e-3 . .
38 45 LEU N 0.0952 8.4735e-4 . .
39 46 ASP N 0.1018 5.6015e-4 . .
40 47 ALA N 0.1057 5.5060e-4 . .
41 48 GLN N 0.1244 5.7896e-4 . .
42 51 VAL N 0.1040 5.9657e-4 . .
43 52 ASP N 0.0911 5.2642e-4 . .
44 53 ALA N 0.0989 5.0966e-4 . .
45 54 VAL N 0.0991 6.2991e-4 . .
46 55 ASP N 0.0950 3.6849e-4 . .
47 56 LYS N 0.0960 4.7492e-4 . .
48 57 VAL N 0.0993 6.4309e-4 . .
49 58 MET N 0.0960 9.7332e-4 . .
50 59 LYS N 0.0953 4.2111e-4 . .
51 60 GLU N 0.0969 4.5518e-4 . .
52 61 LEU N 0.0968 8.4486e-4 . .
53 62 ASP N 0.1041 5.2983e-4 . .
54 63 GLU N 0.1053 5.9201e-4 . .
55 64 ASN N 0.1067 1.5764e-3 . .
56 65 GLY N 0.1109 1.1368e-3 . .
57 66 ASP N 0.1071 7.2048e-4 . .
58 67 GLY N 0.1119 1.0497e-3 . .
59 68 GLU N 0.1149 8.3942e-4 . .
60 69 VAL N 0.0906 1.0316e-3 . .
61 70 ASP N 0.0935 1.3505e-3 . .
62 71 PHE N 0.0967 1.6416e-3 . .
63 72 GLN N 0.1017 5.6274e-4 . .
64 73 GLU N 0.0967 1.1948e-3 . .
65 74 TYR N 0.0959 5.5195e-4 . .
66 75 VAL N 0.0924 2.9027e-4 . .
67 78 VAL N 0.0949 6.7039e-4 . .
68 79 ALA N 0.0946 1.0491e-3 . .
69 81 LEU N 0.0926 7.5532e-4 . .
70 82 THR N 0.0956 9.0943e-4 . .
71 84 ALA N 0.0875 3.6527e-4 . .
72 85 CYS N 0.0936 1.3455e-3 . .
73 86 ASN N 0.1087 9.8642e-4 . .
74 89 PHE N 0.0889 1.2274e-3 . .
75 90 TRP N 0.0946 1.4802e-3 . .
76 92 ASN N 0.2314 0.0193 . .
77 93 SER N 0.5983 5.1899e-3 . .
stop_
save_
save_heteronuclear_T2_list_3
_Saveframe_category T2_relaxation
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 700
_T2_coherence_type Nxy
_T2_value_units s
_Mol_system_component_name S100A1E32Q_1
_Text_data_format .
_Text_data .
loop_
_T2_ID
_Residue_seq_code
_Residue_label
_Atom_name
_T2_value
_T2_value_error
_Rex_value
_Rex_error
1 2 SER N 0.1002 1.3295e-3 . .
2 3 GLU N 0.0780 1.2125e-3 . .
3 4 LEU N 0.0807 8.6028e-4 . .
4 5 GLU N 0.0788 7.9402e-4 . .
5 6 THR N 0.0803 3.8903e-4 . .
6 7 ALA N 0.0770 5.0764e-4 . .
7 8 MET N 0.0815 3.3448e-4 . .
8 10 THR N 0.0802 3.5295e-4 . .
9 12 ILE N 0.0802 6.9381e-4 . .
10 14 VAL N 0.0780 3.6721e-4 . .
11 15 PHE N 0.0712 4.6882e-4 . .
12 16 HIS N 0.0710 7.3125e-4 . .
13 17 ALA N 0.0708 6.2288e-4 . .
14 18 HIS N 0.0744 9.2490e-4 . .
15 20 GLY N 0.0836 6.3914e-4 . .
16 21 LYS N 0.0886 3.2848e-4 . .
17 22 GLU N 0.0367 1.1810e-3 . .
18 23 GLY N 0.0524 4.3948e-4 . .
19 24 ASP N 0.0873 3.6210e-4 . .
20 25 LYS N 0.0509 7.1953e-4 . .
21 26 TYR N 0.0665 3.9313e-4 . .
22 27 LYS N 0.0760 3.7875e-4 . .
23 29 SER N 0.0897 5.1295e-4 . .
24 30 LYS N 0.0852 3.4592e-4 . .
25 31 LYS N 0.0832 2.0167e-4 . .
26 32 GLN N 0.0838 4.2642e-4 . .
27 33 LEU N 0.0838 3.9065e-4 . .
28 34 LYS N 0.0830 6.6939e-4 . .
29 35 GLU N 0.0837 4.9932e-4 . .
30 36 LEU N 0.0853 5.4971e-4 . .
31 38 GLN N 0.0854 3.7988e-4 . .
32 39 THR N 0.0885 4.0636e-4 . .
33 40 GLU N 0.0876 5.6973e-4 . .
34 41 LEU N 0.0835 4.2503e-4 . .
35 42 SER N 0.0872 2.8689e-4 . .
36 43 GLY N 0.0812 5.0676e-4 . .
37 44 PHE N 0.0868 4.0653e-4 . .
38 45 LEU N 0.0818 5.2066e-4 . .
39 46 ASP N 0.0873 3.3336e-4 . .
40 47 ALA N 0.0888 6.2378e-4 . .
41 48 GLN N 0.1046 4.2761e-4 . .
42 51 VAL N 0.0916 4.4236e-4 . .
43 52 ASP N 0.0748 3.8883e-4 . .
44 53 ALA N 0.0832 3.9429e-4 . .
45 54 VAL N 0.0838 1.7484e-4 . .
46 55 ASP N 0.0813 2.9704e-4 . .
47 56 LYS N 0.0819 2.6788e-4 . .
48 57 VAL N 0.0856 3.2264e-4 . .
49 58 MET N 0.0806 4.5438e-4 . .
50 59 LYS N 0.0808 3.6215e-4 . .
51 60 GLU N 0.0829 2.0501e-4 . .
52 61 LEU N 0.0820 4.9903e-4 . .
53 62 ASP N 0.0881 2.6297e-4 . .
54 63 GLU N 0.0898 4.3741e-4 . .
55 64 ASN N 0.0916 5.2042e-4 . .
56 65 GLY N 0.0924 2.5123e-4 . .
57 66 ASP N 0.0894 3.0785e-4 . .
58 67 GLY N 0.0887 2.6427e-4 . .
59 68 GLU N 0.0932 2.5623e-4 . .
60 69 VAL N 0.0703 7.1899e-4 . .
61 70 ASP N 0.0754 5.8538e-4 . .
62 71 PHE N 0.0826 5.1497e-4 . .
63 72 GLN N 0.0845 5.9587e-4 . .
64 73 GLU N 0.0827 6.2122e-4 . .
65 74 TYR N 0.0831 2.8014e-4 . .
66 75 VAL N 0.0786 2.6873e-4 . .
67 78 VAL N 0.0814 3.5320e-4 . .
68 79 ALA N 0.0788 1.5718e-4 . .
69 81 LEU N 0.0789 4.0887e-4 . .
70 82 THR N 0.0816 3.9421e-4 . .
71 84 ALA N 0.0728 3.1391e-4 . .
72 85 CYS N 0.0797 5.1261e-4 . .
73 86 ASN N 0.0891 6.3620e-4 . .
74 89 PHE N 0.0672 1.3699e-3 . .
75 90 TRP N 0.0728 2.5354e-4 . .
76 92 ASN N 0.1962 5.1304e-3 . .
77 93 SER N 0.4824 8.3316e-3 . .
stop_
save_
save_heteronuclear_noe_list_1
_Saveframe_category heteronuclear_NOE
_Details .
loop_
_Experiment_label
'2D 1H-15N heteronuclear NOE'
stop_
loop_
_Sample_label
.
stop_
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 400
_Mol_system_component_name S100A1E32Q_1
_Atom_one_atom_name H
_Atom_two_atom_name N
_Heteronuclear_NOE_value_type 'peak height'
_NOE_reference_value 1.0
_NOE_reference_description .
_Text_data_format .
_Text_data .
loop_
_Residue_seq_code
_Residue_label
_Heteronuclear_NOE_value
_Heteronuclear_NOE_value_error
2 SER 0.547 0.055
3 GLU 0.704 0.039
4 LEU 0.759 0.021
5 GLU 0.758 0.021
6 THR 0.740 0.018
7 ALA 0.775 0.018
8 MET 0.786 0.017
10 THR 0.771 0.020
12 ILE 0.740 0.019
14 VAL 0.736 0.016
15 PHE 0.768 0.018
16 HIS 0.826 0.022
17 ALA 0.777 0.013
18 HIS 0.733 0.019
20 GLY 0.716 0.016
21 LYS 0.732 0.017
22 GLU 0.616 0.022
23 GLY 0.592 0.020
24 ASP 0.658 0.015
25 LYS 0.621 0.020
26 TYR 0.696 0.017
27 LYS 0.724 0.014
29 SER 0.688 0.014
30 LYS 0.800 0.021
31 LYS 0.776 0.013
32 GLN 0.788 0.015
33 LEU 0.756 0.017
34 LYS 0.711 0.014
35 GLU 0.756 0.014
36 LEU 0.732 0.014
38 GLN 0.740 0.016
39 THR 0.761 0.016
40 GLU 0.699 0.020
41 LEU 0.771 0.019
42 SER 0.725 0.013
43 GLY 0.707 0.022
44 PHE 0.712 0.017
45 LEU 0.766 0.018
46 ASP 0.736 0.012
47 ALA 0.697 0.014
48 GLN 0.574 0.008
51 VAL 0.733 0.013
52 ASP 0.772 0.012
53 ALA 0.750 0.012
54 VAL 0.752 0.015
55 ASP 0.748 0.013
56 LYS 0.728 0.011
57 VAL 0.743 0.014
58 MET 0.758 0.015
59 LYS 0.739 0.012
60 GLU 0.726 0.012
61 LEU 0.721 0.014
62 ASP 0.697 0.013
63 GLU 0.685 0.013
64 ASN 0.716 0.016
65 GLY 0.704 0.015
66 ASP 0.736 0.014
67 GLY 0.650 0.013
68 GLU 0.650 0.013
69 VAL 0.726 0.023
70 ASP 0.770 0.022
71 PHE 0.804 0.024
72 GLN 0.749 0.014
73 GLU 0.737 0.015
74 TYR 0.753 0.020
75 VAL 0.782 0.015
78 VAL 0.761 0.014
79 ALA 0.834 0.019
81 LEU 0.803 0.018
82 THR 0.742 0.018
84 ALA 0.803 0.015
85 CYS 0.786 0.022
86 ASN 0.698 0.017
89 PHE 0.677 0.020
90 TRP 0.670 0.019
92 ASN -0.340 0.036
93 SER -1.693 0.016
stop_
save_
save_heteronuclear_noe_list_2
_Saveframe_category heteronuclear_NOE
_Details .
loop_
_Experiment_label
'2D 1H-15N heteronuclear NOE'
stop_
loop_
_Sample_label
.
stop_
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 500
_Mol_system_component_name S100A1E32Q_1
_Atom_one_atom_name H
_Atom_two_atom_name N
_Heteronuclear_NOE_value_type 'peak height'
_NOE_reference_value 1.0
_NOE_reference_description .
_Text_data_format .
_Text_data .
loop_
_Residue_seq_code
_Residue_label
_Heteronuclear_NOE_value
_Heteronuclear_NOE_value_error
2 SER 0.261 0.068
3 GLU 0.887 0.079
4 LEU 0.798 0.037
5 GLU 0.940 0.046
6 THR 0.845 0.032
7 ALA 0.775 0.026
8 MET 0.817 0.029
10 THR 0.795 0.031
12 ILE 0.732 0.032
14 VAL 0.827 0.029
15 PHE 0.810 0.028
16 HIS 0.816 0.034
17 ALA 0.786 0.022
18 HIS 0.852 0.035
20 GLY 0.769 0.025
21 LYS 0.781 0.026
22 GLU 0.717 0.052
23 GLY 0.583 0.035
24 ASP 0.819 0.034
25 LYS 0.737 0.040
26 TYR 0.771 0.030
27 LYS 0.701 0.025
29 SER 0.699 0.024
30 LYS 0.813 0.035
32 GLN 0.778 0.024
33 LEU 0.769 0.027
34 LYS 0.838 0.024
35 GLU 0.823 0.024
36 LEU 0.801 0.024
38 GLN 0.768 0.027
39 THR 0.846 0.028
40 GLU 0.809 0.036
41 LEU 0.687 0.028
42 SER 0.750 0.023
43 GLY 0.761 0.038
44 PHE 0.819 0.034
45 LEU 0.869 0.033
46 ASP 0.765 0.018
47 ALA 0.726 0.023
48 GLN 0.652 0.014
51 VAL 0.761 0.021
52 ASP 0.783 0.022
53 ALA 0.784 0.020
54 VAL 0.808 0.024
55 ASP 0.769 0.020
56 LYS 0.775 0.020
57 VAL 0.732 0.021
58 MET 0.791 0.026
59 LYS 0.835 0.022
60 GLU 0.800 0.019
61 LEU 0.456 0.013
62 ASP 0.706 0.018
63 GLU 0.647 0.018
64 ASN 0.715 0.025
65 GLY 0.721 0.023
66 ASP 0.799 0.022
67 GLY 0.717 0.020
68 GLU 0.698 0.022
69 VAL 0.728 0.036
70 ASP 0.736 0.030
71 PHE 0.817 0.038
72 GLN 0.795 0.024
73 GLU 0.794 0.025
74 TYR 0.875 0.035
75 VAL 0.768 0.024
78 VAL 0.796 0.022
79 ALA 0.810 0.023
81 LEU 0.782 0.029
82 THR 0.761 0.028
84 ALA 0.869 0.028
85 CYS 0.888 0.036
86 ASN 0.721 0.028
89 PHE 0.765 0.034
90 TRP 0.639 0.032
92 ASN -0.145 0.049
93 SER -2.147 0.028
stop_
save_
save_heteronuclear_noe_list_3
_Saveframe_category heteronuclear_NOE
_Details .
loop_
_Experiment_label
'2D 1H-15N heteronuclear NOE'
stop_
loop_
_Sample_label
.
stop_
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 700
_Mol_system_component_name S100A1E32Q_1
_Atom_one_atom_name H
_Atom_two_atom_name N
_Heteronuclear_NOE_value_type 'peak height'
_NOE_reference_value 1.0
_NOE_reference_description .
_Text_data_format .
_Text_data .
loop_
_Residue_seq_code
_Residue_label
_Heteronuclear_NOE_value
_Heteronuclear_NOE_value_error
2 SER 0.4894 0.0195
3 GLU 0.8400 0.0195
4 LEU 0.8146 0.0119
5 GLU 0.8262 0.0132
6 THR 0.8478 0.0109
7 ALA 0.8375 9.5000e-3
8 MET 0.8558 0.0103
10 THR 0.8606 0.0120
12 ILE 0.8408 0.0113
14 VAL 0.8371 8.9000e-3
15 PHE 0.8426 0.0104
16 HIS 0.8624 0.0144
17 ALA 0.8693 8.5000e-3
18 HIS 0.8455 9.5000e-3
20 GLY 0.7903 9.1000e-3
21 LYS 0.7995 9.0000e-3
22 GLU 0.7012 0.0258
23 GLY 0.6688 0.0129
24 ASP 0.6856 8.4000e-3
25 LYS 0.7027 0.0150
26 TYR 0.8075 0.0109
27 LYS 0.8130 0.0114
29 SER 0.7396 8.1000e-3
30 LYS 0.8206 0.0102
31 LYS 0.8290 7.3000e-3
32 GLN 0.8047 7.9000e-3
33 LEU 0.8263 9.4000e-3
34 LYS 0.8576 8.6000e-3
35 GLU 0.8010 8.8000e-3
36 LEU 0.8577 8.7000e-3
38 GLN 0.8498 9.3000e-3
39 THR 0.8093 8.6000e-3
40 GLU 0.8191 0.0126
41 LEU 0.7965 0.0111
42 SER 0.8117 9.4000e-3
43 GLY 0.8249 0.0130
44 PHE 0.8002 0.0116
45 LEU 0.8273 0.0108
46 ASP 0.7610 6.7000e-3
47 ALA 0.7587 7.3000e-3
48 GLN 0.7606 5.7000e-3
51 VAL 0.8024 7.2000e-3
52 ASP 0.8366 8.0000e-3
53 ALA 0.8271 7.0000e-3
54 VAL 0.8455 9.1000e-3
55 ASP 0.8436 7.6000e-3
56 LYS 0.8280 7.5000e-3
57 VAL 0.8564 8.3000e-3
58 MET 0.8110 8.9000e-3
59 LYS 0.8179 7.5000e-3
60 GLU 0.7874 7.0000e-3
61 LEU 0.8336 9.1000e-3
62 ASP 0.7932 7.0000e-3
63 GLU 0.7353 7.6000e-3
64 ASN 0.7391 9.0000e-3
65 GLY 0.7143 7.7000e-3
66 ASP 0.7708 7.3000e-3
67 GLY 0.7399 6.9000e-3
68 GLU 0.7527 7.8000e-3
69 VAL 0.7501 0.0131
70 ASP 0.7887 0.0113
71 PHE 0.8535 0.0162
72 GLN 0.8301 8.8000e-3
73 GLU 0.8261 9.4000e-3
74 TYR 0.8438 0.0114
75 VAL 0.8411 9.5000e-3
78 VAL 0.8128 8.3000e-3
79 ALA 0.8868 9.1000e-3
81 LEU 0.8479 0.0123
82 THR 0.8586 0.0118
84 ALA 0.8333 0.0116
85 CYS 0.8249 0.0103
86 ASN 0.8054 0.0127
89 PHE 0.8252 0.0118
90 TRP 0.6823 0.0160
92 ASN 0.1700 0.0103
93 SER -0.8301 3.6000e-3
stop_
save_