data_15999
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution NMR structure of HTH_XRE family transcriptional regulator BT_p548217 from Bacteroides
thetaiotaomicron. Northeast Structural Genomics Consortium Target BtR244.
;
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Ramelot Theresa A. .
2 Cort John R. .
3 Zhao Li . .
4 Jiang Mei . .
5 Foote Erica L. .
6 Xiao Rong . .
7 Nair Rajesh . .
8 Baran Michael C. .
9 Swapna G.V.T. . .
10 Acton Thomas B. .
11 Rost Burkhard . .
12 Montelione Gaetano T. .
13 Kennedy Michael A. .
stop_
_BMRB_accession_number 15999
_BMRB_flat_file_name bmr15999.str
_Entry_type new
_Submission_date 2008-10-23
_Accession_date 2008-10-23
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details
;
HTH_XRE superfamily protein
all helix
HTH_3
helix-turn-helix
;
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
'1H chemical shifts' 559
'13C chemical shifts' 338
'15N chemical shifts' 83
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2008-12-03 original author .
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Solution NMR structure of HTH_XRE family transcriptional regulator BT_p548217 from Bacteroides
thetaiotaomicron. Northeast Structural Genomics Consortium Target BtR244.
;
_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 Ramelot Theresa A. .
2 Cort John R. .
3 Zhao Li . .
4 Jiang Mei . .
5 Foote Erica L. .
6 Xiao Rong . .
7 Nair Rajesh . .
8 Baran Michael C. .
9 Swapna G.V.T. . .
10 Acton Thomas B. .
11 Rost Burkhard . .
12 Montelione Gaetano T. .
13 Kennedy Michael A. .
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 .
loop_
_Keyword
HTH_XRE
'DNA binding'
'transcription factors'
HTH_3
HTH
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name PROTEIN
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'entity_1, chain A' $HTH_3
'entity_1, chain B' $HTH_3
stop_
_System_molecular_weight 17776
_System_physical_state native
_System_oligomer_state dimer
_System_paramagnetic no
_System_thiol_state .
loop_
_Biological_function
'DNA binding'
'transcriptional regulator'
stop_
_Database_query_date .
_Details homodimer
save_
########################
# Monomeric polymers #
########################
save_HTH_3
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common XRE
_Molecular_mass 8888
_Mol_thiol_state 'all free'
loop_
_Biological_function
'DNA binding'
'transcriptional regulator'
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 77
_Mol_residue_sequence
;
MELSNELKVERIRLSLTAKS
VAEEMGISRQQLCNIEQSET
APVVVKYIAFLRSKGVDLNA
LFDRIIVNKLEHHHHHH
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 GLU 3 LEU 4 SER 5 ASN
6 GLU 7 LEU 8 LYS 9 VAL 10 GLU
11 ARG 12 ILE 13 ARG 14 LEU 15 SER
16 LEU 17 THR 18 ALA 19 LYS 20 SER
21 VAL 22 ALA 23 GLU 24 GLU 25 MET
26 GLY 27 ILE 28 SER 29 ARG 30 GLN
31 GLN 32 LEU 33 CYS 34 ASN 35 ILE
36 GLU 37 GLN 38 SER 39 GLU 40 THR
41 ALA 42 PRO 43 VAL 44 VAL 45 VAL
46 LYS 47 TYR 48 ILE 49 ALA 50 PHE
51 LEU 52 ARG 53 SER 54 LYS 55 GLY
56 VAL 57 ASP 58 LEU 59 ASN 60 ALA
61 LEU 62 PHE 63 ASP 64 ARG 65 ILE
66 ILE 67 VAL 68 ASN 69 LYS 70 LEU
71 GLU 72 HIS 73 HIS 74 HIS 75 HIS
76 HIS 77 HIS
stop_
_Sequence_homology_query_date 2009-03-03
_Sequence_homology_query_revised_last_date 2008-12-26
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
PDB 2K9Q "Solution Nmr Structure Of Hth_xre Family Transcriptional Regulator Bt_p548217 From Bacteroides Thetaiotaomicron. Northeast Structural Genomics Consortium Target Btr244" 100.00 77 100.00 100.00 6.26e-37
GenBank AAO45315 "hypothetical protein BT_p548217 [Bacteroides thetaiotaomicron VPI-5482]" 89.61 69 100.00 100.00 5.00e-32
GenBank EEB29500 "hypothetical protein BACFIN_02467 [Bacteroides finegoldii DSM 17565]" 89.61 69 100.00 100.00 5.00e-32
REF NP_818970 "hypothetical protein BT_p548217 [Bacteroides thetaiotaomicron VPI-5482]" 89.61 69 100.00 100.00 5.00e-32
REF ZP_03308117 "hypothetical protein BACFIN_02467 [Bacteroides finegoldii DSM 17565]" 89.61 69 100.00 100.00 5.00e-32
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Gene_mnemonic
_Details
$HTH_3 'Bacteroides thetaiotaomicron' 818 Bacteria . Bacteroides thetaiotaomicron BT_p548217 homodimer
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
$HTH_3 'recombinant technology' . Escherichia coli 'BL21(DE3) pMGK' pET21-23C
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_NC_sample
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
'ammonium acetate' 20 mM 'natural abundance'
'sodium chloride' 100 mM 'natural abundance'
'calcium chloride' 5 mM 'natural abundance'
DTT 10 mM 'natural abundance'
'sodium azide' 0.02 % 'natural abundance'
$HTH_3 0.9 mM '[U-100% 13C; U-100% 15N]'
H2O 95 % 'natural abundance'
D2O 5 % 'natural abundance'
stop_
save_
save_NC_sample_in_D2O
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
'ammonium acetate' 20 mM 'natural abundance'
'sodium chloride' 100 mM 'natural abundance'
'calcium chloride' 5 mM 'natural abundance'
DTT 10 mM 'natural abundance'
'sodium azide' 0.02 % 'natural abundance'
$HTH_3 .9 mM '[U-100% 13C; U-100% 15N]'
D2O 100 % 'natural abundance'
stop_
save_
save_NC50_sample
_Saveframe_category sample
_Sample_type solution
_Details 'mix 50% NC-labeled and 50% unlabeled protein together'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
'ammonium acetate' 20 mM 'natural abundance'
'sodium chloride' 100 mM 'natural abundance'
'calcium chloride' 5 mM 'natural abundance'
DTT 10 mM 'natural abundance'
'sodium azide' 0.02 % 'natural abundance'
$HTH_3 .5 mM '[U-100% 13C; U-100% 15N]'
$HTH_3 .5 mM 'natural abundance'
H2O 95 % 'natural abundance'
D2O 5 % 'natural abundance'
stop_
save_
save_NC5_sample
_Saveframe_category sample
_Sample_type solution
_Details '5% 13C labeled'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
'ammonium acetate' 20 mM 'natural abundance'
'sodium chloride' 100 mM 'natural abundance'
'calcium chloride' 5 mM 'natural abundance'
DTT 10 mM 'natural abundance'
'sodium azide' 0.02 % 'natural abundance'
$HTH_3 1 mM '[U-5% 13C; U-100% 15N]'
H2O 95 % 'natural abundance'
D2O 5 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version linux9
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_VNMR
_Saveframe_category software
_Name VNMR
_Version 6.1C
loop_
_Vendor
_Address
_Electronic_address
Varian . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version 2.1
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_AutoStructure
_Saveframe_category software
_Name AutoStructure
_Version 2.2.1
loop_
_Vendor
_Address
_Electronic_address
'Huang, Tejero, Powers and Montelione' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_X-PLOR_NIH
_Saveframe_category software
_Name X-PLOR_NIH
_Version 2.20
loop_
_Vendor
_Address
_Electronic_address
'Schwieters, Kuszewski, Tjandra and Clore' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version 3.113
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_PSVS
_Saveframe_category software
_Name PSVS
_Version 1.3
loop_
_Vendor
_Address
_Electronic_address
'Bhattacharya and Montelione' . .
stop_
loop_
_Task
'structure validation'
stop_
_Details .
save_
save_AutoAssign
_Saveframe_category software
_Name AutoAssign
_Version 2.3.0
loop_
_Vendor
_Address
_Electronic_address
'Zimmerman, Moseley, Kulikowski and Montelione' . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_PDBStat
_Saveframe_category software
_Name PDBStat
_Version 5.0
loop_
_Vendor
_Address
_Electronic_address
'(PDBStat) R. Tejero, G.T. Montelione' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 600
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 750
_Details .
save_
save_spectrometer_3
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AvanceIII
_Field_strength 850
_Details .
save_
save_spectrometer_4
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $NC_sample
save_
save_2D_1H-13C_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $NC_sample
save_
save_2D_1H-13C_HSQC_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $NC5_sample
save_
save_2D_1H-13C_HSQC_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $NC50_sample
save_
save_3D_1H-15N_NOESY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $NC_sample
save_
save_3D_1H-13C_NOESY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $NC_sample
save_
save_4D_1H-13C_NOESY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '4D 1H-13C NOESY'
_Sample_label $NC_sample_in_D2O
save_
save_3D_HNCO_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $NC_sample
save_
save_3D_1H-13C_NOESY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $NC_sample_in_D2O
save_
save_3D_HNCA_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $NC_sample
save_
save_3D_HN(CO)CA_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $NC_sample
save_
save_3D_CBCA(CO)NH_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $NC_sample
save_
save_3D_HNCACB_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $NC_sample
save_
save_3D_C(CO)NH_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D C(CO)NH'
_Sample_label $NC_sample
save_
save_3D_HBHA(CO)NH_15
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $NC_sample
save_
save_3D_HCCH-TOCSY_16
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $NC_sample
save_
save_3D_HCCH-COSY_17
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-COSY'
_Sample_label $NC_sample
save_
save_2D_1H-15N_HSQC_18
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $NC_sample_in_D2O
save_
save_2D_1H-13C_HSQC_19
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $NC_sample_in_D2O
save_
save_3D_1H-13C_ED-FILT_NOESY_20
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C ED-FILT_NOESY'
_Sample_label $NC50_sample
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
temperature 273 .5 K
pH 5.5 .1 pH
pressure 1 . atm
'ionic strength' 100 5 mM
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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# Index Value Definition #
# #
# 1 Unique (geminal atoms and geminal methyl #
# groups with identical chemical shifts #
# are assumed to be assigned to #
# stereospecific atoms) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups #
# 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) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$SPARKY
stop_
loop_
_Sample_label
$NC_sample
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 'entity_1, chain A'
_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 MET HA H 4.14 0.02 1
2 1 1 MET HB2 H 2.15 0.02 2
3 1 1 MET HB3 H 2.15 0.02 2
4 1 1 MET HE H 2.03 0.02 1
5 1 1 MET HG2 H 2.52 0.02 2
6 1 1 MET HG3 H 2.61 0.02 2
7 1 1 MET C C 172.4 0.2 1
8 1 1 MET CA C 55.5 0.2 1
9 1 1 MET CB C 33.9 0.2 1
10 1 1 MET CE C 17.3 0.2 1
11 1 1 MET CG C 31.6 0.2 1
12 2 2 GLU H H 9.07 0.02 1
13 2 2 GLU HA H 4.52 0.02 1
14 2 2 GLU HB2 H 1.91 0.02 2
15 2 2 GLU HB3 H 2.21 0.02 2
16 2 2 GLU HG2 H 2.34 0.02 2
17 2 2 GLU HG3 H 2.37 0.02 2
18 2 2 GLU C C 176.3 0.2 1
19 2 2 GLU CA C 55.8 0.2 1
20 2 2 GLU CB C 31.0 0.2 1
21 2 2 GLU CG C 36.0 0.2 1
22 2 2 GLU N N 123.1 0.2 1
23 3 3 LEU H H 8.75 0.02 1
24 3 3 LEU HA H 3.75 0.02 1
25 3 3 LEU HB2 H 1.41 0.02 2
26 3 3 LEU HB3 H 1.75 0.02 2
27 3 3 LEU HD1 H 0.45 0.02 1
28 3 3 LEU HD2 H 0.82 0.02 1
29 3 3 LEU HG H 1.42 0.02 1
30 3 3 LEU C C 177.4 0.2 1
31 3 3 LEU CA C 58.3 0.2 1
32 3 3 LEU CB C 41.5 0.2 1
33 3 3 LEU CD1 C 23.3 0.02 1
34 3 3 LEU CD2 C 26.3 0.02 1
35 3 3 LEU CG C 27.1 0.2 1
36 3 3 LEU N N 122.6 0.2 1
37 4 4 SER H H 8.35 0.02 1
38 4 4 SER HA H 3.89 0.02 1
39 4 4 SER HB2 H 3.91 0.02 2
40 4 4 SER HB3 H 3.91 0.02 2
41 4 4 SER C C 175.1 0.2 1
42 4 4 SER CA C 61.5 0.2 1
43 4 4 SER CB C 62.0 0.2 1
44 4 4 SER N N 112.9 0.2 1
45 5 5 ASN H H 7.18 0.02 1
46 5 5 ASN HA H 4.47 0.02 1
47 5 5 ASN HB2 H 2.88 0.02 2
48 5 5 ASN HB3 H 2.88 0.02 2
49 5 5 ASN HD21 H 7.65 0.02 1
50 5 5 ASN HD22 H 7.05 0.02 1
51 5 5 ASN C C 177.4 0.2 1
52 5 5 ASN CA C 56.0 0.2 1
53 5 5 ASN CB C 39.4 0.2 1
54 5 5 ASN CG C 176.3 0.2 1
55 5 5 ASN N N 116.6 0.2 1
56 5 5 ASN ND2 N 114.3 0.2 1
57 6 6 GLU H H 7.95 0.02 1
58 6 6 GLU HA H 4.07 0.02 1
59 6 6 GLU HB2 H 1.73 0.02 2
60 6 6 GLU HB3 H 1.88 0.02 2
61 6 6 GLU HG2 H 2.02 0.02 2
62 6 6 GLU HG3 H 2.32 0.02 2
63 6 6 GLU C C 178.5 0.2 1
64 6 6 GLU CA C 58.1 0.2 1
65 6 6 GLU CB C 29.3 0.2 1
66 6 6 GLU CG C 36.3 0.2 1
67 6 6 GLU N N 117.6 0.2 1
68 7 7 LEU H H 8.14 0.02 1
69 7 7 LEU HA H 3.64 0.02 1
70 7 7 LEU HB2 H 1.12 0.02 2
71 7 7 LEU HB3 H 1.98 0.02 2
72 7 7 LEU HD1 H 0.33 0.02 1
73 7 7 LEU HD2 H 0.68 0.02 1
74 7 7 LEU HG H 1.81 0.02 1
75 7 7 LEU C C 177.7 0.2 1
76 7 7 LEU CA C 58.3 0.2 1
77 7 7 LEU CB C 40.6 0.2 1
78 7 7 LEU CD1 C 22.4 0.02 1
79 7 7 LEU CD2 C 25.9 0.02 1
80 7 7 LEU CG C 25.9 0.2 1
81 7 7 LEU N N 118.5 0.2 1
82 8 8 LYS H H 7.09 0.02 1
83 8 8 LYS HA H 4.08 0.02 1
84 8 8 LYS HB2 H 1.68 0.02 2
85 8 8 LYS HB3 H 2.16 0.02 2
86 8 8 LYS HD2 H 1.67 0.02 2
87 8 8 LYS HD3 H 1.67 0.02 2
88 8 8 LYS HE2 H 2.86 0.02 2
89 8 8 LYS HE3 H 2.94 0.02 2
90 8 8 LYS HG2 H 1.30 0.02 2
91 8 8 LYS HG3 H 1.49 0.02 2
92 8 8 LYS C C 178.3 0.2 1
93 8 8 LYS CA C 59.7 0.2 1
94 8 8 LYS CB C 32.3 0.2 1
95 8 8 LYS CD C 29.9 0.2 1
96 8 8 LYS CE C 42.1 0.2 1
97 8 8 LYS CG C 24.7 0.2 1
98 8 8 LYS N N 118.2 0.2 1
99 9 9 VAL H H 7.94 0.02 1
100 9 9 VAL HA H 3.44 0.02 1
101 9 9 VAL HB H 2.21 0.02 1
102 9 9 VAL HG1 H 0.83 0.02 1
103 9 9 VAL HG2 H 1.00 0.02 1
104 9 9 VAL C C 179.5 0.2 1
105 9 9 VAL CA C 66.7 0.2 1
106 9 9 VAL CB C 31.6 0.2 1
107 9 9 VAL CG1 C 20.7 0.02 1
108 9 9 VAL CG2 C 22.9 0.02 1
109 9 9 VAL N N 117.6 0.2 1
110 10 10 GLU H H 7.83 0.02 1
111 10 10 GLU HA H 4.13 0.02 1
112 10 10 GLU HB2 H 1.99 0.02 2
113 10 10 GLU HB3 H 1.99 0.02 2
114 10 10 GLU HG2 H 2.03 0.02 2
115 10 10 GLU HG3 H 2.56 0.02 2
116 10 10 GLU C C 178.7 0.2 1
117 10 10 GLU CA C 58.3 0.2 1
118 10 10 GLU CB C 28.5 0.2 1
119 10 10 GLU CG C 35.6 0.2 1
120 10 10 GLU N N 118.3 0.2 1
121 11 11 ARG H H 8.33 0.02 1
122 11 11 ARG HA H 3.77 0.02 1
123 11 11 ARG HB2 H 2.24 0.02 2
124 11 11 ARG HB3 H 2.24 0.02 2
125 11 11 ARG HD2 H 2.83 0.02 2
126 11 11 ARG HD3 H 3.42 0.02 2
127 11 11 ARG HE H 10.44 0.02 1
128 11 11 ARG HG2 H 1.40 0.02 2
129 11 11 ARG HG3 H 1.89 0.02 2
130 11 11 ARG C C 174.6 0.2 1
131 11 11 ARG CA C 61.3 0.2 1
132 11 11 ARG CB C 28.5 0.2 1
133 11 11 ARG CD C 42.1 0.2 1
134 11 11 ARG CG C 28.4 0.2 1
135 11 11 ARG N N 121.4 0.2 1
136 11 11 ARG NE N 82.4 0.2 1
137 12 12 ILE H H 8.54 0.02 1
138 12 12 ILE HA H 3.78 0.02 1
139 12 12 ILE HB H 1.92 0.02 1
140 12 12 ILE HD1 H 0.81 0.02 1
141 12 12 ILE HG12 H 1.19 0.02 2
142 12 12 ILE HG13 H 1.71 0.02 2
143 12 12 ILE HG2 H 0.90 0.02 1
144 12 12 ILE C C 181.4 0.2 1
145 12 12 ILE CA C 64.8 0.2 1
146 12 12 ILE CB C 37.7 0.2 1
147 12 12 ILE CD1 C 13.6 0.2 1
148 12 12 ILE CG1 C 29.4 0.2 1
149 12 12 ILE CG2 C 17.0 0.2 1
150 12 12 ILE N N 118.7 0.2 1
151 13 13 ARG H H 8.47 0.02 1
152 13 13 ARG HA H 4.06 0.02 1
153 13 13 ARG HB2 H 1.99 0.02 2
154 13 13 ARG HB3 H 2.01 0.02 2
155 13 13 ARG HD2 H 3.13 0.02 2
156 13 13 ARG HD3 H 3.13 0.02 2
157 13 13 ARG HE H 7.35 0.02 1
158 13 13 ARG HG2 H 1.63 0.02 2
159 13 13 ARG HG3 H 1.79 0.02 2
160 13 13 ARG C C 178.6 0.2 1
161 13 13 ARG CA C 59.6 0.2 1
162 13 13 ARG CB C 30.0 0.2 1
163 13 13 ARG CD C 43.5 0.2 1
164 13 13 ARG CG C 27.5 0.2 1
165 13 13 ARG N N 124.6 0.2 1
166 13 13 ARG NE N 83.5 0.2 1
167 14 14 LEU H H 7.43 0.02 1
168 14 14 LEU HA H 4.24 0.02 1
169 14 14 LEU HB2 H 1.60 0.02 2
170 14 14 LEU HB3 H 1.95 0.02 2
171 14 14 LEU HD1 H 0.71 0.02 1
172 14 14 LEU HD2 H 0.82 0.02 1
173 14 14 LEU HG H 1.75 0.02 1
174 14 14 LEU C C 176.0 0.2 1
175 14 14 LEU CA C 55.3 0.2 1
176 14 14 LEU CB C 43.0 0.2 1
177 14 14 LEU CD1 C 26.4 0.02 1
178 14 14 LEU CD2 C 22.5 0.02 1
179 14 14 LEU CG C 26.5 0.2 1
180 14 14 LEU N N 118.5 0.2 1
181 15 15 SER H H 8.26 0.02 1
182 15 15 SER HA H 4.03 0.02 1
183 15 15 SER HB2 H 4.06 0.02 2
184 15 15 SER HB3 H 4.17 0.02 2
185 15 15 SER C C 174.0 0.2 1
186 15 15 SER CA C 58.7 0.2 1
187 15 15 SER CB C 61.3 0.2 1
188 15 15 SER N N 112.5 0.2 1
189 16 16 LEU H H 7.31 0.02 1
190 16 16 LEU HA H 4.88 0.02 1
191 16 16 LEU HB2 H 1.27 0.02 2
192 16 16 LEU HB3 H 1.72 0.02 2
193 16 16 LEU HD1 H 0.97 0.02 2
194 16 16 LEU HD2 H 0.93 0.02 2
195 16 16 LEU HG H 1.68 0.02 1
196 16 16 LEU C C 177.9 0.2 1
197 16 16 LEU CA C 52.6 0.2 1
198 16 16 LEU CB C 43.5 0.2 1
199 16 16 LEU CD1 C 26.0 0.02 2
200 16 16 LEU CD2 C 22.6 0.02 2
201 16 16 LEU CG C 26.0 0.2 1
202 16 16 LEU N N 117.8 0.2 1
203 17 17 THR H H 8.64 0.02 1
204 17 17 THR HA H 4.25 0.02 1
205 17 17 THR HB H 4.74 0.02 1
206 17 17 THR HG2 H 1.37 0.02 1
207 17 17 THR C C 174.9 0.2 1
208 17 17 THR CA C 60.5 0.2 1
209 17 17 THR CB C 70.5 0.2 1
210 17 17 THR CG2 C 21.9 0.2 1
211 17 17 THR N N 115.2 0.2 1
212 18 18 ALA H H 8.82 0.02 1
213 18 18 ALA HA H 3.68 0.02 1
214 18 18 ALA HB H 1.31 0.02 1
215 18 18 ALA C C 178.9 0.2 1
216 18 18 ALA CA C 55.2 0.2 1
217 18 18 ALA CB C 17.8 0.2 1
218 18 18 ALA N N 125.6 0.2 1
219 19 19 LYS H H 8.28 0.02 1
220 19 19 LYS HA H 3.74 0.02 1
221 19 19 LYS HB2 H 1.68 0.02 2
222 19 19 LYS HB3 H 1.83 0.02 2
223 19 19 LYS HD2 H 1.61 0.02 2
224 19 19 LYS HD3 H 1.61 0.02 2
225 19 19 LYS HE2 H 2.95 0.02 2
226 19 19 LYS HE3 H 2.95 0.02 2
227 19 19 LYS HG2 H 1.28 0.02 2
228 19 19 LYS HG3 H 1.39 0.02 2
229 19 19 LYS C C 177.9 0.2 1
230 19 19 LYS CA C 59.8 0.2 1
231 19 19 LYS CB C 33.3 0.2 1
232 19 19 LYS CD C 29.6 0.2 1
233 19 19 LYS CE C 42.0 0.2 1
234 19 19 LYS CG C 24.6 0.2 1
235 19 19 LYS N N 115.8 0.2 1
236 20 20 SER H H 7.86 0.02 1
237 20 20 SER HA H 4.21 0.02 1
238 20 20 SER HB2 H 3.93 0.02 2
239 20 20 SER HB3 H 3.93 0.02 2
240 20 20 SER HG H 5.70 0.02 1
241 20 20 SER C C 177.2 0.2 1
242 20 20 SER CA C 61.9 0.2 1
243 20 20 SER CB C 63.0 0.2 1
244 20 20 SER N N 114.6 0.2 1
245 21 21 VAL H H 7.83 0.02 1
246 21 21 VAL HA H 3.28 0.02 1
247 21 21 VAL HB H 1.74 0.02 1
248 21 21 VAL HG1 H 0.35 0.02 2
249 21 21 VAL HG2 H 1.04 0.02 2
250 21 21 VAL C C 177.5 0.2 1
251 21 21 VAL CA C 66.8 0.2 1
252 21 21 VAL CB C 31.4 0.2 1
253 21 21 VAL CG1 C 22.3 0.02 2
254 21 21 VAL CG2 C 24.6 0.02 2
255 21 21 VAL N N 122.6 0.2 1
256 22 22 ALA H H 8.23 0.02 1
257 22 22 ALA HA H 3.51 0.02 1
258 22 22 ALA HB H 1.24 0.02 1
259 22 22 ALA C C 179.5 0.2 1
260 22 22 ALA CA C 55.5 0.2 1
261 22 22 ALA CB C 16.9 0.2 1
262 22 22 ALA N N 121.2 0.2 1
263 23 23 GLU H H 7.90 0.02 1
264 23 23 GLU HA H 3.99 0.02 1
265 23 23 GLU HB2 H 2.00 0.02 2
266 23 23 GLU HB3 H 2.14 0.02 2
267 23 23 GLU HG2 H 2.25 0.02 2
268 23 23 GLU HG3 H 2.49 0.02 2
269 23 23 GLU C C 180.0 0.2 1
270 23 23 GLU CA C 59.3 0.2 1
271 23 23 GLU CB C 29.3 0.2 1
272 23 23 GLU CG C 36.6 0.2 1
273 23 23 GLU N N 115.3 0.2 1
274 24 24 GLU H H 7.95 0.02 1
275 24 24 GLU HA H 4.06 0.02 1
276 24 24 GLU HB2 H 2.07 0.02 2
277 24 24 GLU HB3 H 2.13 0.02 2
278 24 24 GLU HG2 H 2.34 0.02 2
279 24 24 GLU HG3 H 2.50 0.02 2
280 24 24 GLU C C 179.1 0.2 1
281 24 24 GLU CA C 59.7 0.2 1
282 24 24 GLU CB C 29.5 0.2 1
283 24 24 GLU CG C 36.8 0.2 1
284 24 24 GLU N N 120.1 0.2 1
285 25 25 MET H H 8.15 0.02 1
286 25 25 MET HA H 4.11 0.02 1
287 25 25 MET HB2 H 1.76 0.02 2
288 25 25 MET HB3 H 1.92 0.02 2
289 25 25 MET HE H 1.59 0.02 1
290 25 25 MET HG2 H 1.91 0.02 2
291 25 25 MET HG3 H 2.04 0.02 2
292 25 25 MET C C 176.6 0.2 1
293 25 25 MET CA C 57.1 0.2 1
294 25 25 MET CB C 34.9 0.2 1
295 25 25 MET CE C 15.9 0.2 1
296 25 25 MET CG C 32.2 0.2 1
297 25 25 MET N N 115.5 0.2 1
298 26 26 GLY H H 7.94 0.02 1
299 26 26 GLY HA2 H 3.86 0.02 2
300 26 26 GLY HA3 H 3.96 0.02 2
301 26 26 GLY C C 175.1 0.2 1
302 26 26 GLY CA C 46.6 0.2 1
303 26 26 GLY N N 109.0 0.2 1
304 27 27 ILE H H 7.88 0.02 1
305 27 27 ILE HA H 4.79 0.02 1
306 27 27 ILE HB H 1.98 0.02 1
307 27 27 ILE HD1 H 0.46 0.02 1
308 27 27 ILE HG12 H 0.78 0.02 2
309 27 27 ILE HG13 H 1.23 0.02 2
310 27 27 ILE HG2 H 0.72 0.02 1
311 27 27 ILE C C 174.3 0.2 1
312 27 27 ILE CA C 59.0 0.2 1
313 27 27 ILE CB C 40.9 0.2 1
314 27 27 ILE CD1 C 13.4 0.2 1
315 27 27 ILE CG1 C 24.5 0.2 1
316 27 27 ILE CG2 C 17.1 0.2 1
317 27 27 ILE N N 112.7 0.2 1
318 28 28 SER H H 8.57 0.02 1
319 28 28 SER HA H 4.54 0.02 1
320 28 28 SER HB2 H 3.94 0.02 2
321 28 28 SER HB3 H 4.35 0.02 2
322 28 28 SER C C 175.6 0.2 1
323 28 28 SER CA C 56.8 0.2 1
324 28 28 SER CB C 65.5 0.2 1
325 28 28 SER N N 115.4 0.2 1
326 29 29 ARG H H 8.98 0.02 1
327 29 29 ARG HA H 3.66 0.02 1
328 29 29 ARG HB2 H 1.78 0.02 2
329 29 29 ARG HB3 H 1.78 0.02 2
330 29 29 ARG HD2 H 3.07 0.02 2
331 29 29 ARG HD3 H 3.10 0.02 2
332 29 29 ARG HE H 7.35 0.02 1
333 29 29 ARG HG2 H 1.51 0.02 2
334 29 29 ARG HG3 H 1.51 0.02 2
335 29 29 ARG C C 178.7 0.2 1
336 29 29 ARG CA C 59.5 0.2 1
337 29 29 ARG CB C 29.5 0.2 1
338 29 29 ARG CD C 43.4 0.2 1
339 29 29 ARG CG C 27.9 0.2 1
340 29 29 ARG N N 122.0 0.2 1
341 29 29 ARG NE N 83.5 0.2 1
342 30 30 GLN H H 8.58 0.02 1
343 30 30 GLN HA H 3.86 0.02 1
344 30 30 GLN HB2 H 1.89 0.02 2
345 30 30 GLN HB3 H 2.09 0.02 2
346 30 30 GLN HE21 H 7.47 0.02 1
347 30 30 GLN HE22 H 6.96 0.02 1
348 30 30 GLN HG2 H 2.30 0.02 2
349 30 30 GLN HG3 H 2.39 0.02 2
350 30 30 GLN C C 178.1 0.2 1
351 30 30 GLN CA C 59.2 0.2 1
352 30 30 GLN CB C 28.1 0.2 1
353 30 30 GLN CD C 180.4 0.2 1
354 30 30 GLN CG C 33.9 0.2 1
355 30 30 GLN N N 118.7 0.2 1
356 30 30 GLN NE2 N 113.5 0.2 1
357 31 31 GLN H H 7.99 0.02 1
358 31 31 GLN HA H 3.98 0.02 1
359 31 31 GLN HB2 H 1.88 0.02 2
360 31 31 GLN HB3 H 2.28 0.02 2
361 31 31 GLN HE21 H 7.60 0.02 1
362 31 31 GLN HE22 H 7.02 0.02 1
363 31 31 GLN HG2 H 2.34 0.02 2
364 31 31 GLN HG3 H 2.40 0.02 2
365 31 31 GLN C C 178.7 0.2 1
366 31 31 GLN CA C 59.1 0.2 1
367 31 31 GLN CB C 28.7 0.2 1
368 31 31 GLN CD C 180.0 0.2 1
369 31 31 GLN CG C 35.0 0.2 1
370 31 31 GLN N N 119.6 0.2 1
371 31 31 GLN NE2 N 112.1 0.2 1
372 32 32 LEU H H 7.63 0.02 1
373 32 32 LEU HA H 3.74 0.02 1
374 32 32 LEU HB2 H 1.07 0.02 2
375 32 32 LEU HB3 H 1.89 0.02 2
376 32 32 LEU HD1 H 0.22 0.02 1
377 32 32 LEU HD2 H 0.58 0.02 1
378 32 32 LEU HG H 1.31 0.02 1
379 32 32 LEU C C 178.3 0.2 1
380 32 32 LEU CA C 57.7 0.2 1
381 32 32 LEU CB C 41.5 0.2 1
382 32 32 LEU CD1 C 23.0 0.02 1
383 32 32 LEU CD2 C 26.1 0.02 1
384 32 32 LEU CG C 27.1 0.2 1
385 32 32 LEU N N 120.7 0.2 1
386 33 33 CYS H H 8.24 0.02 1
387 33 33 CYS HA H 3.99 0.02 1
388 33 33 CYS HB2 H 2.85 0.02 2
389 33 33 CYS HB3 H 2.87 0.02 2
390 33 33 CYS C C 177.0 0.2 1
391 33 33 CYS CA C 63.1 0.2 1
392 33 33 CYS CB C 26.1 0.2 1
393 33 33 CYS N N 117.4 0.2 1
394 34 34 ASN H H 8.21 0.02 1
395 34 34 ASN HA H 4.37 0.02 1
396 34 34 ASN HB2 H 2.82 0.02 2
397 34 34 ASN HB3 H 2.94 0.02 2
398 34 34 ASN HD21 H 7.59 0.02 1
399 34 34 ASN HD22 H 6.95 0.02 1
400 34 34 ASN C C 178.7 0.2 1
401 34 34 ASN CA C 56.0 0.2 1
402 34 34 ASN CB C 37.8 0.2 1
403 34 34 ASN CG C 176.0 0.2 1
404 34 34 ASN N N 117.3 0.2 1
405 34 34 ASN ND2 N 111.1 0.2 1
406 35 35 ILE H H 7.85 0.02 1
407 35 35 ILE HA H 3.85 0.02 1
408 35 35 ILE HB H 2.08 0.02 1
409 35 35 ILE HD1 H 0.67 0.02 1
410 35 35 ILE HG12 H 1.20 0.02 2
411 35 35 ILE HG13 H 1.78 0.02 2
412 35 35 ILE HG2 H 0.98 0.02 1
413 35 35 ILE C C 178.1 0.2 1
414 35 35 ILE CA C 64.8 0.2 1
415 35 35 ILE CB C 38.0 0.2 1
416 35 35 ILE CD1 C 14.4 0.2 1
417 35 35 ILE CG1 C 28.2 0.2 1
418 35 35 ILE CG2 C 17.9 0.2 1
419 35 35 ILE N N 120.4 0.2 1
420 36 36 GLU H H 7.68 0.02 1
421 36 36 GLU HA H 4.12 0.02 1
422 36 36 GLU HB2 H 2.08 0.02 2
423 36 36 GLU HB3 H 2.08 0.02 2
424 36 36 GLU HG2 H 2.13 0.02 2
425 36 36 GLU HG3 H 2.71 0.02 2
426 36 36 GLU C C 176.3 0.2 1
427 36 36 GLU CA C 58.6 0.2 1
428 36 36 GLU CB C 30.0 0.2 1
429 36 36 GLU CG C 38.2 0.2 1
430 36 36 GLU N N 116.5 0.2 1
431 37 37 GLN H H 7.63 0.02 1
432 37 37 GLN HA H 4.54 0.02 1
433 37 37 GLN HB2 H 2.04 0.02 2
434 37 37 GLN HB3 H 2.18 0.02 2
435 37 37 GLN HE21 H 7.41 0.02 1
436 37 37 GLN HE22 H 6.85 0.02 1
437 37 37 GLN HG2 H 2.46 0.02 2
438 37 37 GLN HG3 H 2.46 0.02 2
439 37 37 GLN C C 176.0 0.2 1
440 37 37 GLN CA C 54.9 0.2 1
441 37 37 GLN CB C 29.6 0.2 1
442 37 37 GLN CD C 180.8 0.2 1
443 37 37 GLN CG C 34.1 0.2 1
444 37 37 GLN N N 115.0 0.2 1
445 37 37 GLN NE2 N 111.3 0.2 1
446 38 38 SER H H 7.38 0.02 1
447 38 38 SER HA H 4.41 0.02 1
448 38 38 SER HB2 H 4.03 0.02 2
449 38 38 SER HB3 H 4.06 0.02 2
450 38 38 SER C C 175.5 0.2 1
451 38 38 SER CA C 59.2 0.2 1
452 38 38 SER CB C 64.1 0.2 1
453 38 38 SER N N 115.2 0.2 1
454 39 39 GLU H H 9.04 0.02 1
455 39 39 GLU HA H 4.45 0.02 1
456 39 39 GLU HB2 H 2.00 0.02 2
457 39 39 GLU HB3 H 2.21 0.02 2
458 39 39 GLU HG2 H 2.26 0.02 2
459 39 39 GLU HG3 H 2.38 0.02 2
460 39 39 GLU C C 176.3 0.2 1
461 39 39 GLU CA C 57.1 0.2 1
462 39 39 GLU CB C 30.3 0.2 1
463 39 39 GLU CG C 36.3 0.2 1
464 39 39 GLU N N 125.4 0.2 1
465 40 40 THR H H 7.92 0.02 1
466 40 40 THR HA H 4.59 0.02 1
467 40 40 THR HB H 4.10 0.02 1
468 40 40 THR HG2 H 1.16 0.02 1
469 40 40 THR C C 173.5 0.2 1
470 40 40 THR CA C 60.5 0.2 1
471 40 40 THR CB C 71.1 0.2 1
472 40 40 THR CG2 C 21.5 0.2 1
473 40 40 THR N N 112.8 0.2 1
474 41 41 ALA H H 8.78 0.02 1
475 41 41 ALA HA H 4.87 0.02 1
476 41 41 ALA HB H 1.35 0.02 1
477 41 41 ALA CA C 49.7 0.2 1
478 41 41 ALA CB C 19.3 0.2 1
479 41 41 ALA N N 127.0 0.2 1
480 42 42 PRO HA H 4.66 0.02 1
481 42 42 PRO HB2 H 2.09 0.02 2
482 42 42 PRO HB3 H 2.61 0.02 2
483 42 42 PRO HD2 H 3.53 0.02 2
484 42 42 PRO HD3 H 4.01 0.02 2
485 42 42 PRO HG2 H 1.94 0.02 2
486 42 42 PRO HG3 H 2.20 0.02 2
487 42 42 PRO C C 178.3 0.2 1
488 42 42 PRO CA C 62.5 0.2 1
489 42 42 PRO CB C 32.6 0.2 1
490 42 42 PRO CD C 50.6 0.2 1
491 42 42 PRO CG C 27.9 0.2 1
492 43 43 VAL H H 8.84 0.02 1
493 43 43 VAL HA H 3.66 0.02 1
494 43 43 VAL HB H 2.16 0.02 1
495 43 43 VAL HG1 H 0.91 0.02 1
496 43 43 VAL HG2 H 1.10 0.02 1
497 43 43 VAL CA C 66.8 0.2 1
498 43 43 VAL CB C 31.1 0.2 1
499 43 43 VAL CG1 C 22.1 0.02 1
500 43 43 VAL CG2 C 22.7 0.02 1
501 43 43 VAL N N 123.0 0.2 1
502 44 44 VAL HA H 4.03 0.02 1
503 44 44 VAL HB H 2.27 0.02 1
504 44 44 VAL HG1 H 0.96 0.02 2
505 44 44 VAL HG2 H 1.10 0.02 2
506 44 44 VAL C C 176.7 0.2 1
507 44 44 VAL CA C 65.9 0.2 1
508 44 44 VAL CB C 30.9 0.2 1
509 44 44 VAL CG1 C 20.9 0.02 2
510 44 44 VAL CG2 C 22.0 0.02 2
511 45 45 VAL H H 7.50 0.02 1
512 45 45 VAL HA H 3.76 0.02 1
513 45 45 VAL HB H 2.30 0.02 1
514 45 45 VAL HG1 H 1.12 0.02 1
515 45 45 VAL HG2 H 1.05 0.02 1
516 45 45 VAL C C 177.5 0.2 1
517 45 45 VAL CA C 66.7 0.2 1
518 45 45 VAL CB C 31.0 0.2 1
519 45 45 VAL CG1 C 22.3 0.02 1
520 45 45 VAL CG2 C 24.4 0.02 1
521 45 45 VAL N N 120.1 0.2 1
522 46 46 LYS H H 7.61 0.02 1
523 46 46 LYS HA H 4.14 0.02 1
524 46 46 LYS HB2 H 2.00 0.02 2
525 46 46 LYS HB3 H 2.10 0.02 2
526 46 46 LYS HD2 H 1.67 0.02 2
527 46 46 LYS HD3 H 1.71 0.02 2
528 46 46 LYS HE2 H 3.06 0.02 2
529 46 46 LYS HE3 H 3.06 0.02 2
530 46 46 LYS HG2 H 1.45 0.02 2
531 46 46 LYS HG3 H 1.59 0.02 2
532 46 46 LYS C C 179.5 0.2 1
533 46 46 LYS CA C 59.9 0.2 1
534 46 46 LYS CB C 31.5 0.2 1
535 46 46 LYS CD C 29.7 0.2 1
536 46 46 LYS CE C 42.0 0.2 1
537 46 46 LYS CG C 25.8 0.2 1
538 46 46 LYS N N 120.7 0.2 1
539 47 47 TYR H H 8.55 0.02 1
540 47 47 TYR HA H 5.00 0.02 1
541 47 47 TYR HB2 H 2.94 0.02 2
542 47 47 TYR HB3 H 3.44 0.02 2
543 47 47 TYR HD1 H 7.10 0.02 3
544 47 47 TYR HD2 H 7.10 0.02 3
545 47 47 TYR HE1 H 6.51 0.02 3
546 47 47 TYR HE2 H 6.51 0.02 3
547 47 47 TYR C C 177.3 0.2 1
548 47 47 TYR CA C 57.3 0.2 1
549 47 47 TYR CB C 37.7 0.2 1
550 47 47 TYR CD1 C 131.7 0.02 3
551 47 47 TYR CD2 C 131.7 0.02 3
552 47 47 TYR CE1 C 117.9 0.02 3
553 47 47 TYR CE2 C 117.9 0.02 3
554 47 47 TYR N N 122.7 0.2 1
555 48 48 ILE H H 8.25 0.02 1
556 48 48 ILE HA H 3.16 0.02 1
557 48 48 ILE HB H 1.86 0.02 1
558 48 48 ILE HD1 H 0.97 0.02 1
559 48 48 ILE HG12 H 0.68 0.02 2
560 48 48 ILE HG13 H 2.07 0.02 2
561 48 48 ILE HG2 H 0.22 0.02 1
562 48 48 ILE C C 177.1 0.2 1
563 48 48 ILE CA C 67.0 0.2 1
564 48 48 ILE CB C 37.8 0.2 1
565 48 48 ILE CD1 C 13.9 0.2 1
566 48 48 ILE CG1 C 30.3 0.2 1
567 48 48 ILE CG2 C 18.7 0.2 1
568 48 48 ILE N N 121.2 0.2 1
569 49 49 ALA H H 8.31 0.02 1
570 49 49 ALA HA H 3.94 0.02 1
571 49 49 ALA HB H 1.73 0.02 1
572 49 49 ALA C C 179.3 0.2 1
573 49 49 ALA CA C 55.5 0.2 1
574 49 49 ALA CB C 18.20 0.2 1
575 49 49 ALA N N 120.3 0.2 1
576 50 50 PHE H H 8.63 0.02 1
577 50 50 PHE HA H 4.20 0.02 1
578 50 50 PHE HB2 H 3.38 0.02 2
579 50 50 PHE HB3 H 3.70 0.02 2
580 50 50 PHE HD1 H 7.21 0.02 3
581 50 50 PHE HD2 H 7.21 0.02 3
582 50 50 PHE HE1 H 7.31 0.02 3
583 50 50 PHE HE2 H 7.31 0.02 3
584 50 50 PHE C C 179.0 0.2 1
585 50 50 PHE CA C 61.3 0.2 1
586 50 50 PHE CB C 39.2 0.2 1
587 50 50 PHE CD1 C 131.7 0.02 3
588 50 50 PHE CD2 C 131.7 0.02 3
589 50 50 PHE CE1 C 130.0 0.02 3
590 50 50 PHE CE2 C 130.0 0.02 3
591 50 50 PHE N N 121.3 0.2 1
592 51 51 LEU H H 8.92 0.02 1
593 51 51 LEU HA H 3.63 0.02 1
594 51 51 LEU HB2 H 0.94 0.02 2
595 51 51 LEU HB3 H 1.78 0.02 2
596 51 51 LEU HD1 H 0.33 0.02 1
597 51 51 LEU HD2 H 0.71 0.02 1
598 51 51 LEU HG H 1.68 0.02 1
599 51 51 LEU C C 180.0 0.2 1
600 51 51 LEU CA C 58.1 0.2 1
601 51 51 LEU CB C 39.8 0.2 1
602 51 51 LEU CD1 C 26.6 0.02 1
603 51 51 LEU CD2 C 20.8 0.02 1
604 51 51 LEU CG C 26.7 0.2 1
605 51 51 LEU N N 121.9 0.2 1
606 52 52 ARG H H 8.41 0.02 1
607 52 52 ARG HA H 4.42 0.02 1
608 52 52 ARG HB2 H 1.69 0.02 2
609 52 52 ARG HB3 H 2.27 0.02 2
610 52 52 ARG HD2 H 3.17 0.02 2
611 52 52 ARG HD3 H 3.75 0.02 2
612 52 52 ARG HE H 8.31 0.02 1
613 52 52 ARG HG2 H 1.54 0.02 2
614 52 52 ARG HG3 H 1.86 0.02 2
615 52 52 ARG C C 179.8 0.2 1
616 52 52 ARG CA C 57.8 0.2 1
617 52 52 ARG CB C 28.2 0.2 1
618 52 52 ARG CD C 42.2 0.2 1
619 52 52 ARG N N 120.5 0.2 1
620 52 52 ARG NE N 86.4 0.2 1
621 53 53 SER H H 8.48 0.02 1
622 53 53 SER HA H 4.30 0.02 1
623 53 53 SER HB2 H 4.01 0.02 2
624 53 53 SER HB3 H 4.01 0.02 2
625 53 53 SER C C 174.6 0.2 1
626 53 53 SER CA C 61.5 0.2 1
627 53 53 SER CB C 62.3 0.2 1
628 53 53 SER N N 119.5 0.2 1
629 54 54 LYS H H 7.08 0.02 1
630 54 54 LYS HA H 4.35 0.02 1
631 54 54 LYS HB2 H 1.72 0.02 2
632 54 54 LYS HB3 H 2.03 0.02 2
633 54 54 LYS HD2 H 1.36 0.02 2
634 54 54 LYS HD3 H 1.36 0.02 2
635 54 54 LYS HE2 H 2.29 0.02 2
636 54 54 LYS HE3 H 2.70 0.02 2
637 54 54 LYS HG2 H 0.75 0.02 2
638 54 54 LYS HG3 H 0.87 0.02 2
639 54 54 LYS C C 176.5 0.2 1
640 54 54 LYS CA C 53.7 0.2 1
641 54 54 LYS CB C 31.8 0.2 1
642 54 54 LYS CD C 27.2 0.2 1
643 54 54 LYS CE C 42.8 0.2 1
644 54 54 LYS CG C 23.3 0.2 1
645 54 54 LYS N N 119.2 0.2 1
646 55 55 GLY H H 8.04 0.02 1
647 55 55 GLY HA2 H 3.54 0.02 2
648 55 55 GLY HA3 H 4.30 0.02 2
649 55 55 GLY C C 174.5 0.2 1
650 55 55 GLY CA C 44.7 0.2 1
651 55 55 GLY N N 106.6 0.2 1
652 56 56 VAL H H 7.58 0.02 1
653 56 56 VAL HA H 3.63 0.02 1
654 56 56 VAL HB H 1.25 0.02 1
655 56 56 VAL HG1 H 0.60 0.02 1
656 56 56 VAL HG2 H 0.95 0.02 1
657 56 56 VAL C C 174.7 0.2 1
658 56 56 VAL CA C 64.0 0.2 1
659 56 56 VAL CB C 31.6 0.2 1
660 56 56 VAL CG1 C 21.0 0.02 1
661 56 56 VAL CG2 C 25.0 0.02 1
662 56 56 VAL N N 122.0 0.2 1
663 57 57 ASP H H 8.44 0.02 1
664 57 57 ASP HA H 4.50 0.02 1
665 57 57 ASP HB2 H 2.69 0.02 2
666 57 57 ASP HB3 H 2.93 0.02 2
667 57 57 ASP C C 176.9 0.2 1
668 57 57 ASP CA C 52.6 0.2 1
669 57 57 ASP CB C 39.9 0.2 1
670 57 57 ASP N N 124.1 0.2 1
671 58 58 LEU H H 9.72 0.02 1
672 58 58 LEU HA H 4.02 0.02 1
673 58 58 LEU HB2 H 1.08 0.02 2
674 58 58 LEU HB3 H 1.76 0.02 2
675 58 58 LEU HD1 H 0.33 0.02 1
676 58 58 LEU HD2 H 0.54 0.02 1
677 58 58 LEU HG H 1.70 0.02 1
678 58 58 LEU C C 179.4 0.2 1
679 58 58 LEU CA C 56.3 0.2 1
680 58 58 LEU CB C 43.3 0.2 1
681 58 58 LEU CD1 C 27.5 0.02 1
682 58 58 LEU CD2 C 21.5 0.02 1
683 58 58 LEU CG C 26.4 0.2 1
684 58 58 LEU N N 127.8 0.2 1
685 59 59 ASN H H 7.74 0.02 1
686 59 59 ASN HA H 4.34 0.02 1
687 59 59 ASN HB2 H 2.65 0.02 2
688 59 59 ASN HB3 H 3.13 0.02 2
689 59 59 ASN HD21 H 7.74 0.02 1
690 59 59 ASN HD22 H 7.12 0.02 1
691 59 59 ASN C C 176.3 0.2 1
692 59 59 ASN CA C 56.3 0.2 1
693 59 59 ASN CB C 36.4 0.2 1
694 59 59 ASN CG C 175.0 0.2 1
695 59 59 ASN N N 119.5 0.2 1
696 59 59 ASN ND2 N 112.4 0.2 1
697 60 60 ALA H H 7.22 0.02 1
698 60 60 ALA HA H 4.03 0.02 1
699 60 60 ALA HB H 1.31 0.02 1
700 60 60 ALA C C 180.1 0.2 1
701 60 60 ALA CA C 54.3 0.2 1
702 60 60 ALA CB C 18.2 0.2 1
703 60 60 ALA N N 121.4 0.2 1
704 61 61 LEU H H 7.32 0.02 1
705 61 61 LEU HA H 3.84 0.02 1
706 61 61 LEU HB2 H 1.48 0.02 2
707 61 61 LEU HB3 H 1.79 0.02 2
708 61 61 LEU HD1 H 0.59 0.02 1
709 61 61 LEU HD2 H 0.41 0.02 1
710 61 61 LEU HG H 1.06 0.02 1
711 61 61 LEU C C 177.2 0.2 1
712 61 61 LEU CA C 58.5 0.2 1
713 61 61 LEU CB C 42.6 0.2 1
714 61 61 LEU CD1 C 25.0 0.02 1
715 61 61 LEU CD2 C 25.4 0.02 1
716 61 61 LEU CG C 27.2 0.2 1
717 61 61 LEU N N 118.6 0.2 1
718 62 62 PHE H H 8.36 0.02 1
719 62 62 PHE HA H 3.93 0.02 1
720 62 62 PHE HB2 H 2.86 0.02 2
721 62 62 PHE HB3 H 3.06 0.02 2
722 62 62 PHE HD1 H 7.41 0.02 3
723 62 62 PHE HD2 H 7.41 0.02 3
724 62 62 PHE HE1 H 7.05 0.02 3
725 62 62 PHE HE2 H 7.05 0.02 3
726 62 62 PHE HZ H 6.96 0.02 1
727 62 62 PHE C C 178.2 0.2 1
728 62 62 PHE CA C 62.8 0.2 1
729 62 62 PHE CB C 38.5 0.2 1
730 62 62 PHE CD1 C 131.7 0.02 3
731 62 62 PHE CD2 C 131.7 0.02 3
732 62 62 PHE CE1 C 129.9 0.02 3
733 62 62 PHE CE2 C 129.9 0.02 3
734 62 62 PHE CZ C 128.6 0.2 1
735 62 62 PHE N N 114.4 0.2 1
736 63 63 ASP H H 8.68 0.02 1
737 63 63 ASP HA H 4.53 0.02 1
738 63 63 ASP HB2 H 2.56 0.02 2
739 63 63 ASP HB3 H 2.75 0.02 2
740 63 63 ASP C C 178.6 0.2 1
741 63 63 ASP CA C 57.5 0.2 1
742 63 63 ASP CB C 39.6 0.2 1
743 63 63 ASP N N 120.4 0.2 1
744 64 64 ARG H H 7.54 0.02 1
745 64 64 ARG HA H 4.29 0.02 1
746 64 64 ARG HB2 H 1.70 0.02 2
747 64 64 ARG HB3 H 2.00 0.02 2
748 64 64 ARG HD2 H 3.01 0.02 2
749 64 64 ARG HD3 H 3.24 0.02 2
750 64 64 ARG HE H 7.34 0.02 1
751 64 64 ARG HG2 H 1.62 0.02 2
752 64 64 ARG HG3 H 1.82 0.02 2
753 64 64 ARG C C 177.6 0.2 1
754 64 64 ARG CA C 58.3 0.2 1
755 64 64 ARG CB C 30.0 0.2 1
756 64 64 ARG CD C 43.9 0.2 1
757 64 64 ARG CG C 27.7 0.2 1
758 64 64 ARG N N 116.8 0.2 1
759 64 64 ARG NE N 84.1 0.2 1
760 65 65 ILE H H 7.26 0.02 1
761 65 65 ILE HA H 4.13 0.02 1
762 65 65 ILE HB H 1.93 0.02 1
763 65 65 ILE HD1 H 0.33 0.02 1
764 65 65 ILE HG12 H 1.07 0.02 2
765 65 65 ILE HG13 H 1.42 0.02 2
766 65 65 ILE HG2 H 0.75 0.02 1
767 65 65 ILE C C 177.0 0.2 1
768 65 65 ILE CA C 62.6 0.2 1
769 65 65 ILE CB C 38.7 0.2 1
770 65 65 ILE CD1 C 13.8 0.2 1
771 65 65 ILE CG1 C 27.3 0.2 1
772 65 65 ILE CG2 C 17.5 0.2 1
773 65 65 ILE N N 117.0 0.2 1
774 66 66 ILE H H 7.98 0.02 1
775 66 66 ILE HA H 4.00 0.02 1
776 66 66 ILE HB H 1.91 0.02 1
777 66 66 ILE HD1 H 0.92 0.02 1
778 66 66 ILE HG12 H 1.23 0.02 2
779 66 66 ILE HG13 H 1.71 0.02 2
780 66 66 ILE HG2 H 0.94 0.02 1
781 66 66 ILE C C 176.4 0.2 1
782 66 66 ILE CA C 63.1 0.2 1
783 66 66 ILE CB C 38.8 0.2 1
784 66 66 ILE CD1 C 13.8 0.2 1
785 66 66 ILE CG1 C 28.4 0.2 1
786 66 66 ILE CG2 C 17.5 0.2 1
787 66 66 ILE N N 120.7 0.2 1
788 67 67 VAL H H 8.13 0.02 1
789 67 67 VAL HA H 3.98 0.02 1
790 67 67 VAL HB H 2.10 0.02 1
791 67 67 VAL HG1 H 0.93 0.02 1
792 67 67 VAL HG2 H 1.00 0.02 1
793 67 67 VAL C C 177.3 0.2 1
794 67 67 VAL CA C 63.9 0.2 1
795 67 67 VAL CB C 32.5 0.2 1
796 67 67 VAL CG1 C 21.2 0.02 1
797 67 67 VAL CG2 C 21.6 0.02 1
798 67 67 VAL N N 121.6 0.2 1
799 68 68 ASN H H 8.17 0.02 1
800 68 68 ASN HA H 4.68 0.02 1
801 68 68 ASN HB2 H 2.83 0.02 2
802 68 68 ASN HB3 H 2.83 0.02 2
803 68 68 ASN HD21 H 7.82 0.02 1
804 68 68 ASN HD22 H 7.05 0.02 1
805 68 68 ASN CA C 54.2 0.2 1
806 68 68 ASN CB C 39.1 0.2 1
807 68 68 ASN CG C 176.8 0.2 1
808 68 68 ASN N N 120.5 0.2 1
809 68 68 ASN ND2 N 113.2 0.2 1
810 69 69 LYS H H 8.23 0.02 1
811 69 69 LYS HA H 4.26 0.02 1
812 69 69 LYS HB2 H 1.84 0.02 2
813 69 69 LYS HB3 H 1.89 0.02 2
814 69 69 LYS HD2 H 1.68 0.02 2
815 69 69 LYS HD3 H 1.68 0.02 2
816 69 69 LYS HE2 H 2.98 0.02 2
817 69 69 LYS HE3 H 2.98 0.02 2
818 69 69 LYS HG2 H 1.43 0.02 2
819 69 69 LYS HG3 H 1.48 0.02 2
820 69 69 LYS C C 176.9 0.2 1
821 69 69 LYS CA C 57.0 0.2 1
822 69 69 LYS CB C 32.8 0.2 1
823 69 69 LYS CD C 29.0 0.2 1
824 69 69 LYS CE C 42.0 0.2 1
825 69 69 LYS CG C 24.9 0.2 1
826 69 69 LYS N N 121.3 0.2 1
827 70 70 LEU H H 8.15 0.02 1
828 70 70 LEU HA H 4.30 0.02 1
829 70 70 LEU HB2 H 1.54 0.02 2
830 70 70 LEU HB3 H 1.70 0.02 2
831 70 70 LEU HD1 H 0.90 0.02 1
832 70 70 LEU HD2 H 0.85 0.02 1
833 70 70 LEU HG H 1.63 0.02 1
834 70 70 LEU C C 178.9 0.2 1
835 70 70 LEU CA C 55.4 0.2 1
836 70 70 LEU CB C 42.1 0.2 1
837 70 70 LEU CD1 C 24.9 0.02 1
838 70 70 LEU CD2 C 23.4 0.02 1
839 70 70 LEU CG C 26.9 0.2 1
840 70 70 LEU N N 121.9 0.2 1
841 71 71 GLU H H 8.21 0.02 1
842 71 71 GLU HA H 4.18 0.02 1
843 71 71 GLU HB2 H 1.90 0.02 2
844 71 71 GLU HB3 H 1.90 0.02 2
845 71 71 GLU HG2 H 2.15 0.02 2
846 71 71 GLU HG3 H 2.21 0.02 2
847 71 71 GLU C C 176.3 0.2 1
848 71 71 GLU CA C 56.6 0.2 1
849 71 71 GLU CB C 30.2 0.2 1
850 71 71 GLU CG C 36.0 0.2 1
851 71 71 GLU N N 120.9 0.2 1
852 72 72 HIS H H 8.38 0.02 1
853 72 72 HIS HA H 4.60 0.02 1
854 72 72 HIS HB2 H 3.11 0.02 2
855 72 72 HIS HB3 H 3.11 0.02 2
856 72 72 HIS C C 174.6 0.2 1
857 72 72 HIS CA C 55.6 0.2 1
858 72 72 HIS CB C 29.6 0.2 1
859 72 72 HIS N N 119.3 0.2 1
860 73 73 HIS H H 8.41 0.02 1
861 73 73 HIS HA H 4.61 0.02 1
862 73 73 HIS HB2 H 3.08 0.02 2
863 73 73 HIS HB3 H 3.08 0.02 2
864 73 73 HIS C C 173.7 0.2 1
865 73 73 HIS CA C 55.7 0.2 1
866 73 73 HIS CB C 29.6 0.2 1
867 73 73 HIS N N 119.41 0.2 1
868 74 74 HIS H H 8.31 0.02 1
869 74 74 HIS HA H 4.63 0.02 1
870 74 74 HIS HB2 H 3.16 0.02 2
871 74 74 HIS HB3 H 3.16 0.02 2
872 74 74 HIS CA C 57.1 0.2 1
873 74 74 HIS CB C 29.8 0.2 1
874 74 74 HIS N N 125.4 0.2 1
stop_
save_
save_Nnoesy_peak_list
_Saveframe_category spectral_peak_list
_Details .
_Experiment_label '3D 1H-15N NOESY'
_Number_of_spectral_dimensions .
loop_
_Expt_dimension_ID
_Atom_type
_Spectral_region
1 N N
2 H H
3 H HN
stop_
_Sample_label $NC_sample
_Sample_conditions_label $sample_conditions_1
_Text_data_format text
_Text_data
;
w1 w2 w3 Data Height
106.561 0.582 8.041 289392
106.719 7.288 8.054 158463
108.019 9.723 10.442 336130
112.014 4.358 8.303 315083
112.139 2.612 8.305 228592
112.170 1.097 7.018 285931
112.230 0.938 7.033 183245
112.444 1.694 8.260 593183
112.753 1.768 7.883 689504
112.805 4.809 7.908 1172685
113.200 4.805 7.818 239173
113.220 4.803 7.052 219129
113.454 2.866 6.947 246688
113.534 4.810 7.471 457774
114.384 7.067 8.365 279625
114.557 8.647 7.866 240560
115.171 7.867 8.645 337873
115.336 2.484 8.158 182721
115.369 8.171 8.577 192393
115.411 0.766 8.156 349945
115.451 3.866 8.147 267481
115.488 2.331 8.151 255229
115.771 3.090 8.277 356395
117.390 2.308 8.215 452897
117.426 2.085 8.221 602064
117.435 4.810 8.229 333743
117.567 2.580 7.947 201164
118.373 1.777 7.825 333690
118.374 0.333 7.834 285352
118.621 3.100 8.568 158275
118.648 4.809 8.570 907055
118.648 2.880 8.572 275424
119.228 4.816 7.087 411114
119.271 4.810 8.374 4238548
119.530 0.913 8.476 625994
119.556 2.939 7.736 242729
119.572 1.266 8.476 207953
119.617 4.812 7.992 767699
119.661 0.924 7.994 177273
119.720 8.179 7.993 343108
120.254 1.847 8.681 417813
120.494 7.285 8.403 141507
120.551 8.865 8.323 192867
121.026 4.797 8.224 1566360
121.099 3.992 8.226 770814
121.296 0.353 8.313 363612
121.355 2.026 8.635 263420
121.363 0.732 8.330 505311
121.402 3.867 7.216 216976
121.766 4.807 8.145 360191
121.856 2.075 8.913 194192
121.937 1.257 8.979 485256
121.970 4.806 8.979 651719
122.619 0.676 8.551 377711
122.629 1.279 7.823 644670
122.640 4.807 7.827 222254
124.001 3.195 8.430 191460
125.400 4.813 9.034 648167
115.310 1.999 7.894 2022564
123.078 4.136 9.079 987640
123.040 4.522 9.082 350687
123.068 1.910 9.084 483258
123.073 2.353 9.083 399918
123.056 2.174 9.081 634860
122.611 4.526 8.748 1791784
122.636 2.220 8.752 496781
122.629 2.332 8.754 381473
122.634 3.758 8.750 559911
122.613 1.778 8.749 990966
122.629 0.451 8.751 341383
122.637 0.809 8.755 373278
122.627 8.348 8.753 547367
122.608 1.409 8.749 1251682
112.949 2.202 8.351 289630
112.858 8.749 8.350 405043
112.915 3.756 8.353 341805
112.934 1.415 8.352 453969
112.864 1.767 8.351 457397
112.939 7.191 8.348 268321
112.926 3.905 8.354 919804
116.609 2.339 7.189 188181
116.599 8.370 7.180 187877
116.548 4.479 7.187 243454
116.597 2.881 7.182 491406
116.585 7.979 7.190 223714
116.576 3.874 7.189 158706
114.314 4.502 7.650 218990
114.373 4.491 7.041 209785
114.353 7.653 7.048 9034554
114.345 7.048 7.651 9511356
114.325 2.881 7.652 1245010
114.339 2.886 7.050 658549
114.341 1.015 7.655 238630
114.325 1.012 7.049 351971
117.611 3.746 7.962 148665
117.573 2.887 7.961 260182
117.607 1.900 7.945 414361
117.597 4.482 7.947 177367
117.627 1.699 7.949 683234
117.609 4.076 7.947 1121974
118.432 0.804 8.137 232152
118.535 1.406 8.134 239574
118.541 3.845 8.135 207916
118.509 4.035 8.133 196772
118.509 1.739 8.137 574280
118.509 1.879 8.140 671127
118.616 2.346 8.149 156127
118.460 3.628 8.135 347883
118.551 1.087 8.136 431365
118.486 2.020 8.141 730252
118.538 0.322 8.142 498909
118.540 0.680 8.138 502288
118.447 7.101 8.132 625577
118.517 7.981 8.134 636465
118.267 3.926 7.104 228795
118.197 4.483 7.087 281254
118.220 8.142 7.095 570669
118.214 3.664 7.096 181758
118.176 1.108 7.097 418924
118.188 1.990 7.094 688307
118.183 0.350 7.108 195670
118.198 0.702 7.089 169216
118.135 4.095 7.091 614330
118.185 1.674 7.095 814473
118.182 2.159 7.093 1037107
118.212 1.302 7.082 225709
118.169 0.817 7.100 166907
118.196 7.938 7.095 652759
117.577 1.314 7.952 208252
117.609 3.445 7.948 932309
117.596 2.212 7.947 2054404
117.593 0.834 7.947 795696
117.608 1.007 7.947 1962937
117.605 7.810 7.949 663127
117.604 7.105 7.945 773824
118.262 3.642 7.815 286493
118.341 7.116 7.821 195914
118.308 7.958 7.827 664224
118.349 3.449 7.825 238616
118.279 2.214 7.823 895231
118.357 0.834 7.828 566340
118.319 0.995 7.824 464127
118.284 4.123 7.820 829287
118.318 2.563 7.830 723775
118.341 2.005 7.827 1782238
118.322 8.325 7.825 681714
118.420 8.542 7.832 160431
121.396 1.324 8.323 326995
121.256 3.413 8.318 430788
121.346 0.953 8.314 438107
121.379 7.828 8.322 983142
121.274 2.529 8.321 288883
121.378 1.989 8.323 1437809
121.340 3.772 8.323 921042
121.391 2.242 8.323 2059388
121.313 8.542 8.321 870320
121.323 1.731 8.321 502563
121.357 4.102 8.323 616394
108.082 2.814 10.435 274666
107.999 3.422 10.441 386251
108.029 10.445 10.440 1315775
108.137 2.239 10.437 252250
108.130 1.332 10.443 184532
118.629 4.064 8.544 332756
118.648 3.441 8.544 454179
118.692 8.315 8.546 906680
118.661 1.193 8.544 746839
118.684 0.886 8.542 994643
118.692 3.754 8.542 1082340
118.674 1.892 8.561 2947562
124.624 3.437 8.476 297367
124.617 3.788 8.478 515349
124.565 0.857 8.475 815193
124.596 4.078 8.476 1709904
124.589 1.989 8.475 3385024
124.589 1.635 8.478 658765
124.589 1.788 8.475 1311721
124.642 3.157 8.478 403338
124.612 7.429 8.476 1212943
124.626 8.298 8.479 481842
109.207 0.849 7.348 177997
109.202 1.631 7.352 425319
109.185 3.151 7.351 1269639
109.184 7.348 7.348 10204496
109.225 1.792 7.346 304385
118.529 8.477 7.431 1139939
118.562 4.057 7.432 1017780
118.544 4.234 7.432 1064132
118.543 0.784 7.431 984706
118.550 1.742 7.432 1807563
118.558 8.267 7.432 1553469
118.541 3.777 7.431 588801
118.532 0.940 7.429 661550
118.540 1.969 7.432 2352845
112.466 3.790 8.262 678420
112.485 8.471 8.258 424799
112.481 7.420 8.261 1655372
112.485 4.236 8.262 743184
112.521 1.967 8.262 588810
112.485 0.823 8.262 396945
112.496 7.306 8.266 1308802
112.494 0.910 8.260 427374
112.477 4.038 8.261 5074847
117.775 3.789 7.307 904294
117.787 1.954 7.315 789414
117.762 0.726 7.307 425687
117.748 8.272 7.309 1386937
117.730 4.026 7.311 1674457
117.730 4.062 7.311 1497013
117.730 4.161 7.310 508967
117.744 4.894 7.311 700559
117.761 1.288 7.310 845541
117.742 0.951 7.312 1462066
117.668 8.638 7.313 336448
117.745 1.702 7.310 2372652
115.175 7.329 8.648 449167
115.142 4.886 8.644 2854052
115.144 1.692 8.644 658609
115.142 0.946 8.645 1140628
115.149 8.645 8.645 11034729
115.119 4.252 8.642 958700
115.134 4.750 8.643 646655
115.143 1.366 8.645 2703309
115.169 3.939 8.644 1112245
125.498 4.250 8.822 2728368
125.490 4.737 8.822 1541180
125.472 3.694 8.821 933201
125.464 8.283 8.820 1484960
125.460 1.854 8.820 285972
125.453 0.561 8.820 178541
125.485 1.328 8.821 3012938
125.450 1.716 8.820 412199
125.461 7.850 8.823 347167
115.732 4.252 8.276 592349
115.722 4.744 8.279 1032894
115.737 8.824 8.279 1225134
115.795 3.684 8.275 1092646
115.744 3.752 8.276 1576972
115.745 1.683 8.279 2705346
115.752 1.849 8.280 2406842
115.718 3.926 8.282 206623
115.745 1.324 8.278 2571894
115.729 7.859 8.279 1337822
114.576 4.743 7.865 759452
114.561 1.343 7.865 981360
114.573 8.817 7.864 333276
114.571 8.281 7.865 1440569
114.543 3.732 7.865 652679
114.573 1.684 7.866 1873823
114.564 1.843 7.866 967326
114.565 4.216 7.866 1727193
114.591 5.703 7.869 410658
114.561 3.933 7.865 2944658
114.577 1.023 7.864 329767
122.630 3.700 7.826 595984
122.633 4.217 7.827 563977
122.618 3.934 7.824 1384037
122.621 3.287 7.826 1093502
122.620 1.736 7.825 2220734
122.616 0.352 7.823 830371
122.625 1.038 7.825 2346063
122.651 8.223 7.827 1409500
122.630 0.572 7.822 461300
121.164 3.271 8.217 501329
121.161 0.352 8.219 886672
121.119 3.519 8.217 1082417
121.138 1.256 8.216 3197830
121.162 0.584 8.220 986214
121.166 3.720 8.222 892248
121.122 7.864 8.217 2797732
121.036 1.738 8.217 2721136
115.327 3.723 7.897 391680
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122.001 4.460 7.580 986059
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127.748 3.175 9.725 252002
119.514 4.496 7.739 469015
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119.477 1.302 7.732 482266
112.384 4.495 7.741 239054
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109.760 1.824 7.337 387140
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121.550 2.099 8.130 1127230
121.589 0.992 8.137 1736923
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120.546 3.977 8.168 2308058
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120.528 4.676 8.168 1433129
120.469 7.853 8.168 355268
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113.229 7.819 7.052 10270445
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125.406 3.163 8.306 784400
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;
save_
save_Cnoesy_peak_list
_Saveframe_category spectral_peak_list
_Details .
_Experiment_label '3D 1H-13C NOESY'
_Number_of_spectral_dimensions .
loop_
_Expt_dimension_ID
_Atom_type
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1 C C
2 H H
3 H H
stop_
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;
w1 w2 w3 Data Height
13.389 7.637 0.471 10172774
13.399 2.171 0.820 6971217
13.401 3.524 0.477 6663734
13.412 1.244 0.474 48662636
13.412 8.016 0.445 764330
13.417 1.924 0.476 38064420
13.421 0.906 0.476 38110960
13.424 2.313 0.469 11123277
13.430 1.595 0.472 24128794
13.434 1.098 0.475 28209432
13.438 3.760 0.473 14518375
13.459 4.055 0.818 6017834
13.473 2.914 0.816 23353600
13.498 1.478 0.817 20754560
13.503 3.448 0.812 18086222
13.516 1.707 0.817 82229112
13.532 8.517 0.816 15430403
13.536 1.917 0.817 46170236
13.538 1.199 0.817 74196936
13.542 3.777 0.817 21003782
13.558 7.874 0.475 10617456
13.824 7.403 0.328 4049505
13.838 2.847 0.925 8244069
13.843 3.785 0.328 7546850
13.844 3.891 0.327 9196873
13.847 1.925 0.327 15113163
13.848 1.430 0.327 27815100
13.857 1.073 0.328 23668536
13.858 3.987 0.928 34376188
13.865 1.763 0.327 10332625
13.865 2.304 0.923 11163054
13.868 4.531 0.929 21117828
13.871 4.314 0.927 15133197
13.871 1.718 0.927 75775304
13.875 1.894 0.932 52349680
13.881 0.766 0.327 29934058
13.888 1.222 0.927 59087156
13.898 1.573 0.928 18150116
13.988 2.061 0.972 42571264
14.012 0.705 0.972 51288448
14.012 3.760 0.973 31196318
14.023 0.354 0.972 21805288
14.024 3.178 0.968 9021772
14.036 0.220 0.973 50333428
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14.096 8.265 0.971 13204189
14.119 1.447 0.967 6884274
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14.299 1.788 0.672 40832700
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15.941 8.185 1.604 4900954
15.985 7.086 1.602 9914937
15.989 3.712 1.606 8491315
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66.470 8.197 3.284 6064035
66.500 7.306 3.286 4032789
66.556 8.561 3.674 3696212
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66.668 2.069 3.175 10510016
66.670 1.889 3.763 14907874
66.673 1.005 3.451 50977900
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66.698 1.920 3.452 18934358
66.703 7.928 3.455 9401548
66.707 1.714 3.449 3939237
66.711 2.297 3.763 8681943
66.715 0.349 3.177 16143911
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66.719 7.490 3.757 6474240
66.724 0.242 3.168 18040048
66.731 0.963 3.176 14724627
66.733 8.525 3.464 6501566
66.745 0.702 3.169 14787813
66.746 1.884 3.184 8778621
66.747 8.271 3.164 8160338
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66.800 8.278 3.766 6089718
66.865 1.702 3.671 13271221
66.874 1.095 3.673 32302228
66.890 2.137 3.670 29200428
66.891 0.919 3.672 25633292
66.928 7.626 3.675 7740972
70.433 8.288 4.724 8148744
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71.059 4.576 4.108 30928252
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71.066 1.156 4.108 67515624
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w1 w2 w3 Data Height
117.768 2.717 6.520 207616
117.775 2.118 6.522 432769
117.775 2.118 6.522 432769
117.822 0.696 6.521 612032
117.828 1.707 6.521 264763
117.839 7.106 6.521 2206006
117.844 6.521 6.521 10579690
117.845 0.344 6.522 858568
117.857 1.016 6.520 396122
117.895 1.066 6.522 405206
117.902 9.717 6.522 401769
128.637 0.972 6.960 264394
128.690 0.262 6.963 127570
129.838 1.728 7.055 213231
129.910 7.417 7.057 533272
129.934 0.235 7.052 287472
129.953 1.004 7.056 270063
129.964 1.114 7.056 318688
129.979 0.519 7.053 146594
129.991 7.298 7.310 1803832
130.006 0.992 7.310 270722
130.015 0.355 7.056 253327
130.225 1.726 7.053 191710
131.551 2.080 7.209 270691
131.553 0.347 7.202 243518
131.573 1.000 7.208 425723
131.584 3.716 7.210 171455
131.608 3.730 7.107 155822
131.626 1.099 7.410 223109
131.638 8.364 7.411 281869
131.639 2.075 7.099 165311
131.657 1.625 7.099 220532
131.657 3.059 7.415 257622
131.666 0.715 7.207 361952
131.668 0.341 7.101 358453
131.678 6.519 7.104 1902814
131.683 0.992 7.105 561892
131.685 0.680 7.102 717945
131.687 2.932 7.104 207140
131.691 5.015 7.113 145971
131.694 3.428 7.105 307387
131.694 2.859 7.413 290623
131.695 1.699 7.218 258248
131.704 0.341 7.413 502163
131.706 3.935 7.416 354626
131.716 1.748 7.416 469517
131.731 7.057 7.414 824099
131.747 3.391 7.212 173639
;
save_
save_d2o_Cnoesy_peak_list
_Saveframe_category spectral_peak_list
_Details .
_Experiment_label '4D 1H-13C NOESY'
_Number_of_spectral_dimensions .
loop_
_Expt_dimension_ID
_Atom_type
_Spectral_region
1 C C
2 H H
3 H H
stop_
_Sample_label $NC_sample_in_D2O
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;
w1 w2 w3 Data Height
13.372 3.978 0.462 4403800
13.381 3.510 0.468 11623962
13.398 2.308 0.470 15232008
13.420 1.596 0.470 26277976
13.420 1.089 0.467 29567410
13.429 0.243 0.468 31193232
13.433 0.916 0.466 32403908
13.435 0.736 0.467 86901184
13.436 1.246 0.467 49777312
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13.449 3.443 0.808 22307046
13.458 3.758 0.468 13857433
13.476 3.781 0.809 23736284
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13.502 1.911 0.808 53797728
13.505 2.919 0.809 29895334
13.508 2.211 0.809 8935720
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13.524 1.498 0.808 23930342
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13.870 1.757 0.333 16488332
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13.917 4.524 0.918 21590324
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14.045 0.697 0.969 42810816
14.059 2.067 0.970 30725408
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14.125 6.983 0.971 25918410
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17.028 1.790 1.247 27439920
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63.138 2.079 3.978 20054522
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63.300 1.254 3.981 8928652
63.487 0.941 3.974 31665480
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63.948 0.956 3.628 47390800
63.950 1.255 3.628 11848192
63.996 7.574 3.626 13865520
64.085 4.399 4.056 27128370
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65.911 1.097 4.029 23540134
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66.529 1.037 3.273 34678548
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66.572 0.350 3.274 29749300
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66.591 1.910 3.760 9402861
66.600 2.306 3.758 7495528
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66.623 0.826 3.444 47777412
66.624 1.005 3.446 50774496
66.637 1.095 3.756 31427622
66.637 1.005 3.756 30431238
66.655 2.073 3.751 5262018
66.714 1.604 3.662 13041509
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66.736 0.914 3.665 22651516
66.763 1.702 3.662 13739020
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66.782 2.140 3.663 28969128
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66.874 0.700 3.161 12591215
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67.136 8.246 3.171 5327931
70.443 4.725 4.727 186022400
70.444 1.365 4.728 76450776
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;
save_
save_4D_CC_noesy_peak_list
_Saveframe_category spectral_peak_list
_Details .
_Experiment_label '4D 1H-13C NOESY'
_Number_of_spectral_dimensions .
loop_
_Expt_dimension_ID
_Atom_type
_Spectral_region
1 C C
3 H H
4 H H
2 C C
stop_
_Sample_label $NC_sample_in_D2O
_Sample_conditions_label $sample_conditions_1
_Text_data_format text
_Text_data
;
w1 w2 w3 w4 Data Height
13.832 18.208 1.725 0.926 116887
13.840 22.318 0.342 0.342 -354327
13.840 27.609 0.345 0.340 -128256
13.840 23.352 0.848 0.849 -2900781
13.840 22.484 0.317 0.951 93954
13.840 21.857 1.615 4.245 -116021
13.840 13.517 0.807 0.808 10532404
13.840 29.544 1.715 0.809 254333
13.840 29.395 1.189 0.810 252310
13.840 26.219 0.825 0.821 -481618
13.840 22.550 0.813 0.813 -717113
13.840 24.864 1.314 0.809 111684
13.840 20.607 0.832 0.832 -672638
13.840 16.804 1.908 0.806 -153714
13.840 23.231 3.777 0.810 138059
13.840 25.155 3.468 0.803 94146
13.840 17.062 0.901 0.808 667559
13.840 24.990 0.906 0.907 -2888873
13.840 28.361 1.236 0.922 260483
13.840 28.541 1.717 0.922 289479
13.840 62.493 3.989 0.922 107161
13.840 61.500 4.316 0.928 103424
13.840 27.068 0.345 0.340 -142444
13.840 29.715 2.039 4.550 118744
13.840 17.645 0.951 0.914 314871
13.840 26.352 0.721 4.241 64484
13.840 22.558 0.817 4.230 452601
13.840 26.672 1.756 4.237 78226
13.840 25.360 3.157 0.963 87831
13.840 17.167 1.887 0.965 -117242
13.840 30.344 0.696 0.970 114168
13.840 30.311 2.084 0.970 108799
13.840 18.756 0.231 0.969 412854
13.840 25.237 -0.046 0.974 -83012
13.840 26.246 0.027 0.984 -86087
13.840 18.177 1.731 3.934 207007
13.840 16.699 3.761 0.336 89035
13.840 20.770 1.397 0.337 -69438
13.840 23.398 0.467 0.339 188841
13.840 21.390 3.920 0.326 118554
13.840 17.747 1.945 0.335 -135724
13.840 27.409 1.082 0.336 162357
13.840 27.388 1.436 0.334 175912
13.840 17.506 0.767 0.335 384417
13.840 16.115 4.518 0.925 163155
13.840 22.280 0.330 0.967 103087
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