data_11076
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR based model structure of mesoderm development (MESD) in solution.
;
_BMRB_accession_number 11076
_BMRB_flat_file_name bmr11076.str
_Entry_type original
_Submission_date 2009-08-05
_Accession_date 2009-08-06
_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 Koehler Christian . .
2 Lighthouse Janet K. .
3 Werther Tobias . .
4 Andersen Olav M. .
5 Diehl Annette . .
6 Schmieder Peter . .
7 Holdener Bernadette C. .
8 Oschkinat Hartmut . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
T1_relaxation 1
T2_relaxation 1
residual_dipolar_couplings 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 729
"13C chemical shifts" 460
"15N chemical shifts" 133
"T1 relaxation values" 94
"T2 relaxation values" 94
"residual dipolar couplings" 36
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2011-06-03 original author .
stop_
_Original_release_date 2011-06-03
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'The structure of MESD45-184 brings light into the mechanism of LDLR family folding.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 21397185
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Kohler Christian . .
2 Lighthouse Janet K. .
3 Werther Tobias . .
4 Andersen Olav M. .
5 Diehl Annette . .
6 Schmieder Peter . .
7 Du Jianguang . .
8 Holdener Bernadette C. .
9 Oschkinat Hartmut . .
stop_
_Journal_abbreviation Structure
_Journal_name_full 'Structure (London, England : 1993)'
_Journal_volume 19
_Journal_issue 3
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 337
_Page_last 348
_Year 2011
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'MESD core region'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'MESD polymer chain' $MESD
stop_
_System_molecular_weight 16000
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_MESD
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'MESD polymer chain'
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details
;
The conserved core region of mesoderm development (D45-K184). Flexible loop
region (D71-K103) is ommitted.
First Gly is a purification tag residual
;
##############################
# Polymer residue sequence #
##############################
_Residue_count 141
_Mol_residue_sequence
;
GDIRDYNDADMARLLEQWEK
DDDIEEGDLPEHKRPSAPID
FSKLDPGKPESILKMTKKGK
TLMMFVTVSGNPTEKETEEI
TSLWQGSLFNANYDVQRFIV
GSDRAIFMLRDGSYAWEIKD
FLVSQDRCAEVTLEGQMYPG
K
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 ASP 3 ILE 4 ARG 5 ASP
6 TYR 7 ASN 8 ASP 9 ALA 10 ASP
11 MET 12 ALA 13 ARG 14 LEU 15 LEU
16 GLU 17 GLN 18 TRP 19 GLU 20 LYS
21 ASP 22 ASP 23 ASP 24 ILE 25 GLU
26 GLU 27 GLY 28 ASP 29 LEU 30 PRO
31 GLU 32 HIS 33 LYS 34 ARG 35 PRO
36 SER 37 ALA 38 PRO 39 ILE 40 ASP
41 PHE 42 SER 43 LYS 44 LEU 45 ASP
46 PRO 47 GLY 48 LYS 49 PRO 50 GLU
51 SER 52 ILE 53 LEU 54 LYS 55 MET
56 THR 57 LYS 58 LYS 59 GLY 60 LYS
61 THR 62 LEU 63 MET 64 MET 65 PHE
66 VAL 67 THR 68 VAL 69 SER 70 GLY
71 ASN 72 PRO 73 THR 74 GLU 75 LYS
76 GLU 77 THR 78 GLU 79 GLU 80 ILE
81 THR 82 SER 83 LEU 84 TRP 85 GLN
86 GLY 87 SER 88 LEU 89 PHE 90 ASN
91 ALA 92 ASN 93 TYR 94 ASP 95 VAL
96 GLN 97 ARG 98 PHE 99 ILE 100 VAL
101 GLY 102 SER 103 ASP 104 ARG 105 ALA
106 ILE 107 PHE 108 MET 109 LEU 110 ARG
111 ASP 112 GLY 113 SER 114 TYR 115 ALA
116 TRP 117 GLU 118 ILE 119 LYS 120 ASP
121 PHE 122 LEU 123 VAL 124 SER 125 GLN
126 ASP 127 ARG 128 CYS 129 ALA 130 GLU
131 VAL 132 THR 133 LEU 134 GLU 135 GLY
136 GLN 137 MET 138 TYR 139 PRO 140 GLY
141 LYS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-04-26
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
BMRB 16213 MESD 99.29 195 100.00 100.00 4.32e-98
PDB 2I9S "The Solution Structure Of The Core Of Mesoderm Development (Mesd)" 68.09 97 100.00 100.00 2.82e-63
PDB 2KGL "Nmr Solution Structure Of Mesd" 99.29 195 100.00 100.00 4.32e-98
PDB 2KMI "Mesd(12-155), The Core Structural Domain Of Mesd That Is Essential For Proper Folding Of Lrp56" 99.29 145 100.00 100.00 5.50e-98
PDB 2RQK "Nmr Solution Structure Of Mesoderm Development (Mesd) - Closed Conformation" 100.00 141 100.00 100.00 8.37e-99
PDB 2RQM "Nmr Solution Structure Of Mesoderm Development (Mesd) - Open Conformation" 100.00 141 100.00 100.00 8.37e-99
PDB 3OFH "Structured Domain Of Mus Musculus Mesd" 60.99 89 100.00 100.00 7.73e-56
DBJ BAB25865 "unnamed protein product [Mus musculus]" 99.29 189 100.00 100.00 2.05e-97
DBJ BAC27617 "unnamed protein product [Mus musculus]" 99.29 224 100.00 100.00 2.06e-97
DBJ BAC36471 "unnamed protein product [Mus musculus]" 99.29 224 100.00 100.00 2.13e-97
DBJ BAC36476 "unnamed protein product [Mus musculus]" 99.29 237 100.00 100.00 3.35e-97
GB AAG33621 "MESDC2 [Mus musculus]" 99.29 224 100.00 100.00 2.13e-97
GB AAH14742 "Mesdc2 protein [Mus musculus]" 92.91 171 100.00 100.00 6.95e-91
GB AAH85892 "Mesoderm development candidate 2 [Rattus norvegicus]" 99.29 224 98.57 100.00 1.24e-96
GB EDL06865 "mesoderm development candiate 2, isoform CRA_a, partial [Mus musculus]" 61.70 106 100.00 100.00 9.44e-57
GB EDL06866 "mesoderm development candiate 2, isoform CRA_b, partial [Mus musculus]" 99.29 227 100.00 100.00 1.79e-97
REF NP_001008346 "LDLR chaperone MESD precursor [Rattus norvegicus]" 99.29 224 98.57 100.00 1.24e-96
REF NP_075892 "LDLR chaperone MESD precursor [Mus musculus]" 99.29 224 100.00 100.00 2.13e-97
REF XP_001928898 "PREDICTED: LDLR chaperone MESD [Sus scrofa]" 99.29 232 97.14 100.00 7.23e-96
REF XP_003511746 "PREDICTED: LDLR chaperone MESD [Cricetulus griseus]" 99.29 226 97.86 100.00 6.53e-96
REF XP_004658300 "PREDICTED: LDLR chaperone MESD [Jaculus jaculus]" 99.29 228 97.14 99.29 3.21e-95
SP Q5U2R7 "RecName: Full=LDLR chaperone MESD; AltName: Full=Mesoderm development candidate 2; AltName: Full=Mesoderm development protein; " 99.29 224 98.57 100.00 1.24e-96
SP Q9ERE7 "RecName: Full=LDLR chaperone MESD; AltName: Full=Mesoderm development candidate 2; AltName: Full=Mesoderm development protein; " 99.29 224 100.00 100.00 2.13e-97
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
$MESD 'house mouse' 10090 Eukaryota Metazoa Mus musculus MESDC2
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_type
_Vector_name
$MESD 'recombinant technology' . Escherichia coli 'BL21 (DE3)' plasmid 'pET-30 Xa/LIC'
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
$MESD 1 mM '[U-100% 13C; U-100% 15N]'
'sodium phosphate' 20 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
'sodium azide' 0.02 % 'natural abundance'
EDTA 0.1 mM 'natural abundance'
H2O 90 % .
D2O 10 % .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$MESD 1 mM '[U-100% 13C; U-100% 15N]'
'sodium phosphate' 20 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
'sodium azide' 0.02 % 'natural abundance'
EDTA 0.1 mM 'natural abundance'
D2O 100 % .
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$MESD 1 mM '[U-100% 15N]'
'sodium phosphate' 20 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
'sodium azide' 0.02 % 'natural abundance'
EDTA 0.1 mM 'natural abundance'
H2O 90 % .
D2O 10 % .
stop_
save_
save_sample_4
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$MESD 1 mM '[U-100% 15N]'
'sodium phosphate' 20 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
'sodium azide' 0.02 % 'natural abundance'
EDTA 0.1 mM 'natural abundance'
D2O 100 % .
stop_
save_
############################
# Computer software used #
############################
save_xwinnmr
_Saveframe_category software
_Name xwinnmr
_Version 3.5
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
processing
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version 3.10
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
'peak picking'
stop_
_Details .
save_
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version 2.0
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
processing
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 2.0
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_X-PLOR_NIH
_Saveframe_category software
_Name 'X-PLOR NIH'
_Version 2.14
loop_
_Vendor
_Address
_Electronic_address
'Schwieters, Kuszewski, Tjandra and Clore' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version 1.1
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AV
_Field_strength 900
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 600
_Details .
save_
save_spectrometer_3
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DMX
_Field_strength 750
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_No.1_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC No.1'
_Sample_label $sample_3
save_
save_2D_1H-15N_HSQC_No.2_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC No.2'
_Sample_label $sample_4
save_
save_2D_1H-13C_HSQC_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_2
save_
save_3D_CBCA(CO)NH_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_CBCANNH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCANNH'
_Sample_label $sample_1
save_
save_3D_HNCO_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HNCACO_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACO'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_2
save_
save_3D_HCCH-COSY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-COSY'
_Sample_label $sample_2
save_
save_3D_H(CCCO)NH-TOCSY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H(CCCO)NH-TOCSY'
_Sample_label $sample_1
save_
save_3D_(H)CC(CO)NH-TOCSY_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D (H)CC(CO)NH-TOCSY'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_3
save_
save_3D_1H-13C_NOESY_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $sample_2
save_
save_2D_1H-15N_HSQC_coupled_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC coupled'
_Sample_label $sample_3
save_
save_2D_1H-15N_HSQC_15N_T1-edited_15
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC 15N_T1-edited'
_Sample_label $sample_3
save_
save_2D_1H-15N_HSQC_15N_T2-edited_16
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC 15N_T2-edited'
_Sample_label $sample_3
save_
save_2D_1H-15N_HSQC_coupled
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC coupled'
_BMRB_pulse_sequence_accession_number .
_Details 'Pf1 phages as anisotropic medium'
save_
save_2D_1H-15N_HSQC_15N_T1-edited
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC 15N_T1-edited'
_BMRB_pulse_sequence_accession_number .
_Details 'T1-delay in ms: 12, 52, 102, 152, 202, 302, 402, 602, 902, 2002, 5002'
save_
save_2D_1H-15N_HSQC_15N_T2-edited
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC 15N_T2-edited'
_BMRB_pulse_sequence_accession_number .
_Details 'T2-delay in ms: 6, 10, 18, 26, 34, 42, 82, 122, 162, 202, 242'
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 5.5 . pH
pressure 1 . atm
temperature 300 . 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 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530
DSS H 1 'methyl protons' ppm 0 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1
DSS N 15 'methyl protons' ppm 0 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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_
_Software_label
$SPARKY
stop_
loop_
_Experiment_label
'3D CBCA(CO)NH'
'3D CBCANNH'
'3D HNCO'
'3D HNCACO'
'3D HCCH-TOCSY'
'3D HCCH-COSY'
'3D H(CCCO)NH-TOCSY'
'3D (H)CC(CO)NH-TOCSY'
'3D 1H-15N NOESY'
'3D 1H-13C NOESY'
stop_
loop_
_Sample_label
$sample_1
$sample_2
$sample_3
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 'MESD polymer chain'
_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 3.869 0.000 1
2 1 1 GLY HA3 H 3.869 0.000 1
3 1 1 GLY C C 177.154 0.000 1
4 1 1 GLY CA C 43.362 0.022 1
5 2 2 ASP H H 8.657 0.003 1
6 2 2 ASP HA H 4.709 0.012 1
7 2 2 ASP HB2 H 2.720 0.000 2
8 2 2 ASP HB3 H 2.588 0.000 2
9 2 2 ASP C C 176.296 0.000 1
10 2 2 ASP CA C 54.267 0.118 1
11 2 2 ASP CB C 41.850 0.028 1
12 2 2 ASP N N 120.900 0.016 1
13 3 3 ILE H H 8.310 0.006 1
14 3 3 ILE HA H 4.136 0.014 1
15 3 3 ILE HB H 1.872 0.007 1
16 3 3 ILE HD1 H 0.832 0.017 1
17 3 3 ILE HG12 H 1.468 0.007 2
18 3 3 ILE HG13 H 1.185 0.006 2
19 3 3 ILE HG2 H 0.882 0.011 1
20 3 3 ILE C C 176.267 0.013 1
21 3 3 ILE CA C 61.484 0.117 1
22 3 3 ILE CB C 38.440 0.136 1
23 3 3 ILE CD1 C 13.456 0.309 1
24 3 3 ILE CG1 C 27.481 0.035 1
25 3 3 ILE CG2 C 17.756 0.228 1
26 3 3 ILE N N 121.698 0.015 1
27 4 4 ARG H H 8.440 0.009 1
28 4 4 ARG HA H 4.282 0.008 1
29 4 4 ARG HB2 H 1.733 0.009 1
30 4 4 ARG HB3 H 1.733 0.009 1
31 4 4 ARG HD2 H 3.151 0.009 1
32 4 4 ARG HD3 H 3.151 0.009 1
33 4 4 ARG HG2 H 1.568 0.008 1
34 4 4 ARG HG3 H 1.568 0.008 1
35 4 4 ARG C C 175.778 0.001 1
36 4 4 ARG CA C 56.182 0.019 1
37 4 4 ARG CB C 30.655 0.047 1
38 4 4 ARG CD C 43.220 0.000 1
39 4 4 ARG N N 124.408 0.000 1
40 5 5 ASP H H 8.193 0.008 1
41 5 5 ASP HA H 4.571 0.001 1
42 5 5 ASP HB2 H 2.676 0.000 2
43 5 5 ASP HB3 H 2.546 0.000 2
44 5 5 ASP C C 176.117 0.000 1
45 5 5 ASP CA C 54.303 0.035 1
46 5 5 ASP CB C 41.056 0.003 1
47 5 5 ASP N N 120.703 0.010 1
48 6 6 TYR H H 7.985 0.010 1
49 6 6 TYR HA H 4.522 0.012 1
50 6 6 TYR HB2 H 3.044 0.006 2
51 6 6 TYR HB3 H 2.948 0.003 2
52 6 6 TYR HD1 H 7.061 0.013 3
53 6 6 TYR HD2 H 7.061 0.013 3
54 6 6 TYR HE1 H 6.806 0.012 3
55 6 6 TYR HE2 H 6.806 0.012 3
56 6 6 TYR C C 175.969 0.385 1
57 6 6 TYR CA C 57.997 0.105 1
58 6 6 TYR CB C 38.787 0.052 1
59 6 6 TYR CD1 C 132.866 0.023 3
60 6 6 TYR CD2 C 132.866 0.023 3
61 6 6 TYR CE1 C 118.089 0.041 3
62 6 6 TYR CE2 C 118.089 0.041 3
63 6 6 TYR N N 120.286 0.158 1
64 7 7 ASN H H 8.461 0.006 1
65 7 7 ASN HA H 4.706 0.011 1
66 7 7 ASN HB2 H 2.842 0.001 1
67 7 7 ASN HB3 H 2.842 0.001 1
68 7 7 ASN HD21 H 6.889 0.000 1
69 7 7 ASN HD22 H 7.623 0.000 1
70 7 7 ASN C C 175.131 0.000 1
71 7 7 ASN CA C 53.094 0.067 1
72 7 7 ASN CB C 39.229 0.018 1
73 7 7 ASN N N 120.401 0.022 1
74 7 7 ASN ND2 N 112.876 0.018 1
75 8 8 ASP H H 8.270 0.008 1
76 8 8 ASP HA H 4.483 0.009 1
77 8 8 ASP HB2 H 2.686 0.002 1
78 8 8 ASP HB3 H 2.686 0.002 1
79 8 8 ASP C C 176.825 0.015 1
80 8 8 ASP CA C 55.367 0.147 1
81 8 8 ASP CB C 40.943 0.035 1
82 8 8 ASP N N 121.032 0.012 1
83 9 9 ALA H H 8.262 0.008 1
84 9 9 ALA HA H 4.164 0.015 1
85 9 9 ALA HB H 1.432 0.008 1
86 9 9 ALA C C 178.786 0.019 1
87 9 9 ALA CA C 54.260 0.082 1
88 9 9 ALA CB C 18.757 0.038 1
89 9 9 ALA N N 123.981 0.035 1
90 10 10 ASP H H 8.215 0.008 1
91 10 10 ASP HA H 4.480 0.009 1
92 10 10 ASP HB2 H 2.711 0.000 1
93 10 10 ASP HB3 H 2.711 0.000 1
94 10 10 ASP C C 178.192 0.013 1
95 10 10 ASP CA C 55.811 0.042 1
96 10 10 ASP CB C 40.695 0.050 1
97 10 10 ASP N N 118.950 0.043 1
98 11 11 MET H H 8.095 0.009 1
99 11 11 MET HA H 3.969 0.010 1
100 11 11 MET HB2 H 1.795 0.001 1
101 11 11 MET HB3 H 1.795 0.001 1
102 11 11 MET HE H 1.884 0.015 1
103 11 11 MET HG2 H 2.151 0.000 1
104 11 11 MET HG3 H 2.151 0.000 1
105 11 11 MET C C 176.728 0.000 1
106 11 11 MET CA C 57.661 0.012 1
107 11 11 MET CE C 17.465 0.027 1
108 11 11 MET N N 120.442 0.036 1
109 12 12 ALA H H 8.066 0.011 1
110 12 12 ALA HA H 4.049 0.024 1
111 12 12 ALA HB H 1.476 0.016 1
112 12 12 ALA C C 179.908 0.034 1
113 12 12 ALA CA C 54.863 0.008 1
114 12 12 ALA CB C 18.106 0.016 1
115 12 12 ALA N N 121.232 0.007 1
116 13 13 ARG H H 7.760 0.012 1
117 13 13 ARG HA H 4.112 0.012 1
118 13 13 ARG HB2 H 1.893 0.000 1
119 13 13 ARG HB3 H 1.893 0.000 1
120 13 13 ARG HD2 H 3.236 0.000 1
121 13 13 ARG HD3 H 3.236 0.000 1
122 13 13 ARG C C 178.530 0.021 1
123 13 13 ARG CA C 58.385 0.000 1
124 13 13 ARG CB C 30.267 0.000 1
125 13 13 ARG N N 117.725 0.033 1
126 14 14 LEU H H 8.353 0.013 1
127 14 14 LEU HA H 4.649 0.031 1
128 14 14 LEU HB2 H 1.581 0.033 1
129 14 14 LEU HB3 H 1.581 0.033 1
130 14 14 LEU HD1 H 0.907 0.013 1
131 14 14 LEU HD2 H 0.907 0.013 1
132 14 14 LEU C C 178.745 0.063 1
133 14 14 LEU CA C 53.154 0.040 1
134 14 14 LEU CB C 41.222 0.108 1
135 14 14 LEU CD1 C 25.148 0.000 1
136 14 14 LEU CD2 C 25.148 0.000 1
137 14 14 LEU N N 122.350 0.024 1
138 15 15 LEU H H 8.430 0.035 1
139 15 15 LEU HA H 4.701 0.000 1
140 15 15 LEU HD1 H 0.893 0.006 1
141 15 15 LEU HD2 H 0.893 0.006 1
142 15 15 LEU C C 177.366 0.000 1
143 15 15 LEU CA C 53.226 0.000 1
144 15 15 LEU CB C 40.908 0.000 1
145 15 15 LEU CD1 C 27.598 0.000 1
146 15 15 LEU CD2 C 27.598 0.000 1
147 15 15 LEU N N 123.091 0.022 1
148 16 16 GLU H H 8.086 0.016 1
149 16 16 GLU HA H 4.482 0.058 1
150 16 16 GLU HB2 H 2.369 0.000 2
151 16 16 GLU HB3 H 2.129 0.004 2
152 16 16 GLU HG2 H 1.926 0.030 1
153 16 16 GLU HG3 H 1.926 0.030 1
154 16 16 GLU CB C 34.463 0.000 1
155 16 16 GLU N N 121.085 0.073 1
156 18 18 TRP HA H 4.728 0.005 1
157 18 18 TRP HB2 H 3.899 0.035 2
158 18 18 TRP HB3 H 3.436 0.009 2
159 18 18 TRP HD1 H 7.203 0.026 1
160 18 18 TRP HE1 H 10.095 0.010 1
161 18 18 TRP HE3 H 7.377 0.000 1
162 18 18 TRP HH2 H 7.085 0.020 1
163 18 18 TRP HZ2 H 7.385 0.019 1
164 18 18 TRP HZ3 H 7.252 0.018 1
165 18 18 TRP CB C 27.311 0.000 1
166 18 18 TRP CD1 C 124.868 0.017 1
167 18 18 TRP CH2 C 124.542 0.017 1
168 18 18 TRP CZ2 C 113.907 0.000 1
169 18 18 TRP CZ3 C 120.545 0.002 1
170 18 18 TRP NE1 N 128.792 0.000 1
171 20 20 LYS H H 7.808 0.000 1
172 20 20 LYS HA H 4.257 0.008 1
173 20 20 LYS HB2 H 1.854 0.008 1
174 20 20 LYS HB3 H 1.854 0.008 1
175 20 20 LYS HD2 H 1.710 0.000 1
176 20 20 LYS HD3 H 1.710 0.000 1
177 20 20 LYS HE2 H 3.001 0.000 1
178 20 20 LYS HE3 H 3.001 0.000 1
179 20 20 LYS HG2 H 1.432 0.000 1
180 20 20 LYS HG3 H 1.432 0.000 1
181 20 20 LYS C C 176.755 0.000 1
182 20 20 LYS CA C 56.898 0.270 1
183 20 20 LYS CB C 33.051 0.231 1
184 20 20 LYS CD C 29.386 0.000 1
185 20 20 LYS CE C 42.181 0.000 1
186 20 20 LYS CG C 24.928 0.000 1
187 20 20 LYS N N 120.421 0.000 1
188 21 21 ASP H H 8.283 0.015 1
189 21 21 ASP HA H 4.615 0.006 1
190 21 21 ASP HB2 H 2.753 0.000 2
191 21 21 ASP HB3 H 2.630 0.000 2
192 21 21 ASP C C 176.192 0.031 1
193 21 21 ASP CA C 54.564 0.016 1
194 21 21 ASP CB C 40.985 0.019 1
195 21 21 ASP N N 121.239 0.027 1
196 22 22 ASP H H 8.233 0.019 1
197 22 22 ASP HA H 4.623 0.012 1
198 22 22 ASP HB2 H 2.734 0.000 2
199 22 22 ASP HB3 H 2.604 0.000 2
200 22 22 ASP C C 175.976 0.000 1
201 22 22 ASP CA C 54.532 0.000 1
202 22 22 ASP CB C 41.053 0.000 1
203 22 22 ASP N N 120.363 0.099 1
204 23 23 ASP H H 8.280 0.016 1
205 23 23 ASP HA H 4.641 0.004 1
206 23 23 ASP HB2 H 2.737 0.000 2
207 23 23 ASP HB3 H 2.613 0.006 2
208 23 23 ASP C C 176.091 0.000 1
209 23 23 ASP CA C 54.349 0.000 1
210 23 23 ASP CB C 40.811 0.000 1
211 23 23 ASP N N 120.324 0.000 1
212 24 24 ILE H H 7.977 0.008 1
213 24 24 ILE HA H 4.145 0.008 1
214 24 24 ILE HB H 1.879 0.005 1
215 24 24 ILE HD1 H 0.837 0.012 1
216 24 24 ILE HG12 H 1.459 0.000 2
217 24 24 ILE HG13 H 1.180 0.000 2
218 24 24 ILE HG2 H 0.882 0.005 1
219 24 24 ILE C C 176.328 0.000 1
220 24 24 ILE CA C 61.188 0.071 1
221 24 24 ILE CB C 38.677 0.042 1
222 24 24 ILE CD1 C 13.121 0.000 1
223 24 24 ILE N N 120.539 0.009 1
224 25 25 GLU H H 8.476 0.008 1
225 25 25 GLU HA H 4.317 0.009 1
226 25 25 GLU HB2 H 2.066 0.006 2
227 25 25 GLU HB3 H 1.961 0.013 2
228 25 25 GLU HG2 H 2.297 0.009 1
229 25 25 GLU HG3 H 2.297 0.009 1
230 25 25 GLU C C 176.519 0.016 1
231 25 25 GLU CA C 56.305 0.086 1
232 25 25 GLU CB C 29.996 0.041 1
233 25 25 GLU CG C 36.240 0.000 1
234 25 25 GLU N N 124.806 0.026 1
235 26 26 GLU H H 8.465 0.013 1
236 26 26 GLU HA H 4.269 0.012 1
237 26 26 GLU HB2 H 2.074 0.000 2
238 26 26 GLU HB3 H 1.951 0.000 2
239 26 26 GLU HG2 H 2.312 0.000 1
240 26 26 GLU HG3 H 2.312 0.000 1
241 26 26 GLU C C 177.064 0.019 1
242 26 26 GLU CA C 57.013 0.052 1
243 26 26 GLU CB C 30.363 0.266 1
244 26 26 GLU CG C 36.111 0.000 1
245 26 26 GLU N N 122.150 0.005 1
246 27 27 GLY H H 8.418 0.007 1
247 27 27 GLY HA2 H 3.939 0.010 1
248 27 27 GLY HA3 H 3.939 0.010 1
249 27 27 GLY C C 173.767 0.007 1
250 27 27 GLY CA C 45.363 0.014 1
251 27 27 GLY N N 109.313 0.018 1
252 28 28 ASP H H 8.235 0.004 1
253 28 28 ASP HA H 4.649 0.013 1
254 28 28 ASP HB2 H 2.675 0.003 1
255 28 28 ASP HB3 H 2.675 0.003 1
256 28 28 ASP C C 175.969 0.007 1
257 28 28 ASP CA C 54.138 0.069 1
258 28 28 ASP CB C 41.092 0.076 1
259 28 28 ASP N N 119.900 0.015 1
260 29 29 LEU H H 8.095 0.007 1
261 29 29 LEU HA H 4.600 0.007 1
262 29 29 LEU HB2 H 1.555 0.006 1
263 29 29 LEU HB3 H 1.555 0.006 1
264 29 29 LEU HD1 H 0.925 0.000 1
265 29 29 LEU HD2 H 0.925 0.000 1
266 29 29 LEU HG H 1.672 0.000 1
267 29 29 LEU C C 175.700 0.000 1
268 29 29 LEU CA C 53.217 0.012 1
269 29 29 LEU CB C 41.727 0.048 1
270 29 29 LEU N N 122.808 0.026 1
271 30 30 PRO HA H 4.354 0.005 1
272 30 30 PRO HB2 H 2.303 0.015 2
273 30 30 PRO HB3 H 1.892 0.006 2
274 30 30 PRO HD2 H 3.833 0.013 2
275 30 30 PRO HD3 H 3.668 0.003 2
276 30 30 PRO HG2 H 2.014 0.000 1
277 30 30 PRO HG3 H 2.014 0.000 1
278 30 30 PRO C C 177.426 0.000 1
279 30 30 PRO CA C 63.859 0.011 1
280 30 30 PRO CB C 31.916 0.000 1
281 30 30 PRO CD C 50.516 0.046 1
282 30 30 PRO CG C 27.735 0.000 1
283 31 31 GLU H H 8.560 0.012 1
284 31 31 GLU HA H 4.155 0.012 1
285 31 31 GLU HB2 H 1.954 0.028 1
286 31 31 GLU HB3 H 1.954 0.028 1
287 31 31 GLU HG2 H 2.287 0.000 1
288 31 31 GLU HG3 H 2.287 0.000 1
289 31 31 GLU C C 176.502 0.005 1
290 31 31 GLU CA C 57.206 0.038 1
291 31 31 GLU CB C 29.748 0.052 1
292 31 31 GLU CG C 36.320 0.000 1
293 31 31 GLU N N 118.576 0.007 1
294 32 32 HIS H H 8.309 0.008 1
295 32 32 HIS HA H 4.758 0.044 1
296 32 32 HIS HB2 H 3.304 0.001 2
297 32 32 HIS HB3 H 3.189 0.010 2
298 32 32 HIS HE1 H 8.529 0.000 1
299 32 32 HIS C C 174.349 0.007 1
300 32 32 HIS CA C 55.218 0.022 1
301 32 32 HIS CB C 29.103 0.029 1
302 32 32 HIS CE1 C 136.626 0.000 1
303 32 32 HIS N N 118.180 0.035 1
304 33 33 LYS H H 8.173 0.010 1
305 33 33 LYS HA H 4.341 0.005 1
306 33 33 LYS HB2 H 1.765 0.003 1
307 33 33 LYS HB3 H 1.765 0.003 1
308 33 33 LYS HD2 H 1.668 0.000 1
309 33 33 LYS HD3 H 1.668 0.000 1
310 33 33 LYS HE2 H 2.988 0.010 1
311 33 33 LYS HE3 H 2.988 0.010 1
312 33 33 LYS HG2 H 1.394 0.000 1
313 33 33 LYS HG3 H 1.394 0.000 1
314 33 33 LYS C C 176.178 0.011 1
315 33 33 LYS CA C 56.155 0.032 1
316 33 33 LYS CB C 33.197 0.014 1
317 33 33 LYS CD C 29.221 0.000 1
318 33 33 LYS CE C 42.039 0.112 1
319 33 33 LYS CG C 25.176 0.000 1
320 33 33 LYS N N 122.022 0.036 1
321 34 34 ARG H H 8.402 0.011 1
322 34 34 ARG HA H 4.609 0.006 1
323 34 34 ARG HB2 H 1.842 0.011 2
324 34 34 ARG HB3 H 1.740 0.001 2
325 34 34 ARG HD2 H 3.220 0.021 1
326 34 34 ARG HD3 H 3.220 0.021 1
327 34 34 ARG HG2 H 1.685 0.003 1
328 34 34 ARG HG3 H 1.685 0.003 1
329 34 34 ARG C C 174.293 0.000 1
330 34 34 ARG CA C 54.205 0.026 1
331 34 34 ARG CB C 30.080 0.015 1
332 34 34 ARG CD C 43.220 0.000 1
333 34 34 ARG N N 123.661 0.022 1
334 35 35 PRO HA H 4.449 0.008 1
335 35 35 PRO HB2 H 2.288 0.017 2
336 35 35 PRO HB3 H 1.906 0.017 2
337 35 35 PRO HD2 H 3.811 0.011 2
338 35 35 PRO HD3 H 3.627 0.004 2
339 35 35 PRO HG2 H 2.012 0.000 1
340 35 35 PRO HG3 H 2.012 0.000 1
341 35 35 PRO C C 176.709 0.000 1
342 35 35 PRO CA C 63.199 0.008 1
343 35 35 PRO CB C 32.082 0.000 1
344 35 35 PRO CD C 50.569 0.037 1
345 35 35 PRO CG C 27.727 0.000 1
346 36 36 SER H H 8.443 0.012 1
347 36 36 SER HA H 4.418 0.009 1
348 36 36 SER HB2 H 3.858 0.002 1
349 36 36 SER HB3 H 3.858 0.002 1
350 36 36 SER C C 173.768 0.010 1
351 36 36 SER CA C 58.331 0.067 1
352 36 36 SER CB C 63.933 0.036 1
353 36 36 SER N N 116.308 0.034 1
354 37 37 ALA H H 8.264 0.008 1
355 37 37 ALA HA H 4.608 0.009 1
356 37 37 ALA HB H 1.332 0.016 1
357 37 37 ALA C C 175.388 0.000 1
358 37 37 ALA CA C 50.382 0.031 1
359 37 37 ALA CB C 18.250 0.008 1
360 37 37 ALA N N 126.743 0.061 1
361 38 38 PRO HA H 4.437 0.015 1
362 38 38 PRO HB2 H 2.266 0.010 2
363 38 38 PRO HB3 H 1.881 0.014 2
364 38 38 PRO HD2 H 3.777 0.025 2
365 38 38 PRO HD3 H 3.612 0.016 2
366 38 38 PRO HG2 H 1.996 0.004 1
367 38 38 PRO HG3 H 1.996 0.004 1
368 38 38 PRO C C 176.763 0.000 1
369 38 38 PRO CA C 63.013 0.010 1
370 38 38 PRO CB C 31.976 0.025 1
371 38 38 PRO CD C 50.299 0.000 1
372 38 38 PRO CG C 27.727 0.000 1
373 39 39 ILE H H 8.115 0.011 1
374 39 39 ILE HA H 3.965 0.011 1
375 39 39 ILE HB H 1.601 0.010 1
376 39 39 ILE HD1 H 0.821 0.021 1
377 39 39 ILE HG12 H 1.392 0.000 2
378 39 39 ILE HG13 H 1.036 0.000 2
379 39 39 ILE HG2 H 0.542 0.012 1
380 39 39 ILE C C 175.266 0.002 1
381 39 39 ILE CA C 61.058 0.052 1
382 39 39 ILE CB C 38.816 0.043 1
383 39 39 ILE CD1 C 13.585 0.034 1
384 39 39 ILE CG1 C 27.487 0.000 1
385 39 39 ILE CG2 C 17.543 0.167 1
386 39 39 ILE N N 120.958 0.006 1
387 40 40 ASP H H 8.193 0.011 1
388 40 40 ASP HA H 4.657 0.012 1
389 40 40 ASP HB2 H 2.720 0.017 2
390 40 40 ASP HB3 H 2.553 0.012 2
391 40 40 ASP C C 176.571 0.009 1
392 40 40 ASP CA C 53.102 0.045 1
393 40 40 ASP CB C 40.802 0.062 1
394 40 40 ASP N N 124.015 0.028 1
395 41 41 PHE H H 8.437 0.013 1
396 41 41 PHE HA H 4.449 0.021 1
397 41 41 PHE HB2 H 3.253 0.006 2
398 41 41 PHE HB3 H 2.997 0.005 2
399 41 41 PHE HD1 H 7.264 0.018 3
400 41 41 PHE HD2 H 7.264 0.018 3
401 41 41 PHE C C 176.655 0.000 1
402 41 41 PHE CA C 59.119 0.024 1
403 41 41 PHE CB C 38.872 0.024 1
404 41 41 PHE CD1 C 131.451 0.024 3
405 41 41 PHE CD2 C 131.451 0.024 3
406 41 41 PHE N N 123.468 0.039 1
407 42 42 SER H H 8.439 0.009 1
408 42 42 SER HA H 4.331 0.014 1
409 42 42 SER HB2 H 3.927 0.026 1
410 42 42 SER HB3 H 3.927 0.026 1
411 42 42 SER C C 174.917 0.006 1
412 42 42 SER CA C 60.014 0.106 1
413 42 42 SER CB C 63.598 0.012 1
414 42 42 SER N N 116.508 0.048 1
415 43 43 LYS H H 7.764 0.006 1
416 43 43 LYS HA H 4.361 0.001 1
417 43 43 LYS HB2 H 1.914 0.001 2
418 43 43 LYS HB3 H 1.729 0.009 2
419 43 43 LYS HD2 H 1.700 0.000 1
420 43 43 LYS HD3 H 1.700 0.000 1
421 43 43 LYS HE2 H 2.996 0.000 1
422 43 43 LYS HE3 H 2.996 0.000 1
423 43 43 LYS HG2 H 1.422 0.000 1
424 43 43 LYS HG3 H 1.422 0.000 1
425 43 43 LYS C C 176.313 0.012 1
426 43 43 LYS CA C 55.867 0.037 1
427 43 43 LYS CB C 32.584 0.051 1
428 43 43 LYS CD C 29.146 0.000 1
429 43 43 LYS CE C 42.142 0.159 1
430 43 43 LYS CG C 25.212 0.000 1
431 43 43 LYS N N 121.203 0.027 1
432 44 44 LEU H H 7.707 0.026 1
433 44 44 LEU HA H 4.297 0.010 1
434 44 44 LEU HB2 H 1.630 0.014 2
435 44 44 LEU HB3 H 1.538 0.013 2
436 44 44 LEU HD1 H 0.890 0.009 2
437 44 44 LEU HD2 H 0.847 0.024 2
438 44 44 LEU C C 176.387 0.000 1
439 44 44 LEU CA C 54.866 0.018 1
440 44 44 LEU CB C 42.566 0.041 1
441 44 44 LEU CD1 C 27.239 0.001 2
442 44 44 LEU CD2 C 23.669 0.132 2
443 44 44 LEU N N 121.536 0.035 1
444 45 45 ASP H H 8.311 0.010 1
445 45 45 ASP HA H 4.887 0.006 1
446 45 45 ASP HB2 H 2.801 0.013 2
447 45 45 ASP HB3 H 2.555 0.001 2
448 45 45 ASP C C 174.872 0.000 1
449 45 45 ASP CA C 51.733 0.044 1
450 45 45 ASP CB C 41.514 0.018 1
451 45 45 ASP N N 122.736 0.025 1
452 46 46 PRO HA H 4.361 0.002 1
453 46 46 PRO HB2 H 2.271 0.017 2
454 46 46 PRO HB3 H 1.987 0.000 2
455 46 46 PRO HD2 H 3.836 0.006 2
456 46 46 PRO HD3 H 3.654 0.000 2
457 46 46 PRO HG2 H 2.018 0.000 1
458 46 46 PRO HG3 H 2.018 0.000 1
459 46 46 PRO C C 177.384 0.000 1
460 46 46 PRO CA C 63.825 0.029 1
461 46 46 PRO CB C 32.104 0.024 1
462 46 46 PRO CD C 50.751 0.000 1
463 46 46 PRO CG C 27.469 0.000 1
464 47 47 GLY H H 8.546 0.013 1
465 47 47 GLY HA2 H 3.997 0.000 2
466 47 47 GLY HA3 H 3.907 0.065 2
467 47 47 GLY C C 174.087 0.006 1
468 47 47 GLY CA C 45.127 0.022 1
469 47 47 GLY N N 107.661 0.017 1
470 48 48 LYS H H 7.816 0.014 1
471 48 48 LYS HA H 4.661 0.008 1
472 48 48 LYS HB2 H 1.754 0.013 1
473 48 48 LYS HB3 H 1.754 0.013 1
474 48 48 LYS HD2 H 1.723 0.000 1
475 48 48 LYS HD3 H 1.723 0.000 1
476 48 48 LYS HE2 H 3.001 0.000 1
477 48 48 LYS HE3 H 3.001 0.000 1
478 48 48 LYS HG2 H 1.428 0.021 1
479 48 48 LYS HG3 H 1.428 0.021 1
480 48 48 LYS C C 174.727 0.000 1
481 48 48 LYS CA C 54.177 0.019 1
482 48 48 LYS CB C 32.287 0.006 1
483 48 48 LYS N N 121.173 0.024 1
484 49 49 PRO HA H 4.252 0.008 1
485 49 49 PRO HB2 H 2.237 0.016 2
486 49 49 PRO HB3 H 1.822 0.007 2
487 49 49 PRO HD2 H 3.790 0.000 2
488 49 49 PRO HD3 H 3.616 0.000 2
489 49 49 PRO C C 177.606 0.000 1
490 49 49 PRO CA C 64.523 0.028 1
491 49 49 PRO CB C 31.841 0.018 1
492 49 49 PRO CD C 50.601 0.000 1
493 49 49 PRO CG C 27.900 0.000 1
494 50 50 GLU H H 8.906 0.010 1
495 50 50 GLU HA H 3.954 0.006 1
496 50 50 GLU HB2 H 1.776 0.001 1
497 50 50 GLU HB3 H 1.776 0.001 1
498 50 50 GLU HG2 H 2.151 0.004 1
499 50 50 GLU HG3 H 2.151 0.004 1
500 50 50 GLU C C 177.314 0.004 1
501 50 50 GLU CA C 58.217 0.048 1
502 50 50 GLU CB C 29.043 0.172 1
503 50 50 GLU CG C 36.238 0.000 1
504 50 50 GLU N N 119.060 0.042 1
505 51 51 SER H H 8.011 0.005 1
506 51 51 SER HA H 4.331 0.000 1
507 51 51 SER HB2 H 3.908 0.000 1
508 51 51 SER HB3 H 3.908 0.000 1
509 51 51 SER C C 175.472 0.009 1
510 51 51 SER CA C 59.805 0.075 1
511 51 51 SER CB C 63.341 0.089 1
512 51 51 SER N N 115.812 0.024 1
513 52 52 ILE H H 7.811 0.012 1
514 52 52 ILE HA H 3.992 0.012 1
515 52 52 ILE HB H 1.876 0.003 1
516 52 52 ILE HD1 H 0.819 0.025 1
517 52 52 ILE HG12 H 1.512 0.000 2
518 52 52 ILE HG13 H 1.175 0.004 2
519 52 52 ILE HG2 H 0.881 0.000 1
520 52 52 ILE C C 177.601 0.015 1
521 52 52 ILE CA C 62.655 0.016 1
522 52 52 ILE CB C 38.110 0.011 1
523 52 52 ILE CD1 C 13.301 0.225 1
524 52 52 ILE CG2 C 17.829 0.000 1
525 52 52 ILE N N 121.722 0.015 1
526 53 53 LEU H H 7.967 0.016 1
527 53 53 LEU HA H 4.144 0.024 1
528 53 53 LEU HB2 H 1.546 0.113 1
529 53 53 LEU HB3 H 1.546 0.113 1
530 53 53 LEU HD1 H 0.799 0.109 1
531 53 53 LEU HD2 H 0.799 0.109 1
532 53 53 LEU C C 178.108 0.035 1
533 53 53 LEU CA C 56.677 0.010 1
534 53 53 LEU CB C 41.792 0.040 1
535 53 53 LEU CD1 C 27.501 0.000 2
536 53 53 LEU CD2 C 25.348 0.045 2
537 53 53 LEU N N 122.790 0.000 1
538 54 54 LYS H H 7.891 0.015 1
539 54 54 LYS HA H 4.119 0.016 1
540 54 54 LYS HB2 H 1.816 0.007 1
541 54 54 LYS HB3 H 1.816 0.007 1
542 54 54 LYS HD2 H 1.704 0.000 1
543 54 54 LYS HD3 H 1.704 0.000 1
544 54 54 LYS HE2 H 3.007 0.000 1
545 54 54 LYS HE3 H 3.007 0.000 1
546 54 54 LYS HG2 H 1.444 0.017 1
547 54 54 LYS HG3 H 1.444 0.017 1
548 54 54 LYS C C 177.231 0.018 1
549 54 54 LYS CA C 57.837 0.000 1
550 54 54 LYS CB C 32.630 0.125 1
551 54 54 LYS CD C 29.662 0.000 1
552 54 54 LYS CE C 42.367 0.000 1
553 54 54 LYS CG C 25.599 0.000 1
554 54 54 LYS N N 119.093 0.021 1
555 55 55 MET H H 7.945 0.023 1
556 55 55 MET HA H 4.073 0.022 1
557 55 55 MET HB2 H 1.745 0.024 1
558 55 55 MET HB3 H 1.745 0.024 1
559 55 55 MET HE H 1.877 0.010 1
560 55 55 MET HG2 H 2.314 0.010 1
561 55 55 MET HG3 H 2.314 0.010 1
562 55 55 MET CB C 34.553 0.012 1
563 55 55 MET CE C 17.441 0.000 1
564 55 55 MET N N 117.965 0.031 1
565 58 58 LYS HB2 H 1.816 0.016 1
566 58 58 LYS HB3 H 1.816 0.016 1
567 58 58 LYS CB C 32.284 0.000 1
568 59 59 GLY H H 8.687 0.000 1
569 59 59 GLY N N 112.563 0.000 1
570 60 60 LYS H H 7.886 0.009 1
571 60 60 LYS HA H 4.098 0.012 1
572 60 60 LYS HB2 H 1.764 0.000 1
573 60 60 LYS HB3 H 1.764 0.000 1
574 60 60 LYS HE2 H 2.952 0.000 1
575 60 60 LYS HE3 H 2.952 0.000 1
576 60 60 LYS HG2 H 1.424 0.000 1
577 60 60 LYS HG3 H 1.424 0.000 1
578 60 60 LYS CA C 58.612 0.000 1
579 60 60 LYS N N 118.499 0.000 1
580 62 62 LEU H H 8.377 0.016 1
581 62 62 LEU HA H 4.577 0.000 1
582 62 62 LEU HB2 H 1.638 0.023 2
583 62 62 LEU HB3 H 1.555 0.000 2
584 62 62 LEU HD1 H 0.923 0.032 1
585 62 62 LEU HD2 H 0.923 0.032 1
586 62 62 LEU CA C 54.580 0.000 1
587 62 62 LEU CB C 46.571 0.032 1
588 62 62 LEU N N 125.057 0.018 1
589 63 63 MET H H 7.910 0.013 1
590 63 63 MET HB2 H 2.099 0.020 1
591 63 63 MET HB3 H 2.099 0.020 1
592 63 63 MET HE H 1.898 0.051 1
593 63 63 MET HG2 H 2.388 0.000 1
594 63 63 MET HG3 H 2.388 0.000 1
595 63 63 MET CA C 54.473 0.000 1
596 63 63 MET CB C 35.499 0.013 1
597 63 63 MET CE C 17.338 0.096 1
598 63 63 MET N N 118.537 0.000 1
599 64 64 MET H H 8.822 0.012 1
600 64 64 MET HB2 H 2.006 0.005 1
601 64 64 MET HB3 H 2.006 0.005 1
602 64 64 MET HE H 1.872 0.006 1
603 64 64 MET HG2 H 2.217 0.000 1
604 64 64 MET HG3 H 2.217 0.000 1
605 64 64 MET CB C 36.623 0.015 1
606 64 64 MET CE C 17.481 0.000 1
607 64 64 MET N N 120.568 0.054 1
608 65 65 PHE H H 8.729 0.011 1
609 65 65 PHE HB2 H 3.028 0.005 1
610 65 65 PHE HB3 H 3.028 0.005 1
611 65 65 PHE HD1 H 7.119 0.025 3
612 65 65 PHE HD2 H 7.119 0.025 3
613 65 65 PHE C C 175.459 0.000 1
614 65 65 PHE CA C 57.325 0.000 1
615 65 65 PHE CB C 41.059 0.000 1
616 65 65 PHE N N 123.259 0.046 1
617 66 66 VAL H H 9.407 0.010 1
618 66 66 VAL HA H 5.184 0.012 1
619 66 66 VAL HB H 2.147 0.015 1
620 66 66 VAL HG1 H 1.179 0.009 2
621 66 66 VAL HG2 H 0.930 0.023 2
622 66 66 VAL C C 174.079 0.000 1
623 66 66 VAL CA C 60.834 0.007 1
624 66 66 VAL CB C 35.845 0.182 1
625 66 66 VAL N N 122.661 0.017 1
626 67 67 THR H H 8.534 0.009 1
627 67 67 THR HA H 5.458 0.009 1
628 67 67 THR HB H 4.015 0.015 1
629 67 67 THR HG2 H 1.238 0.023 1
630 67 67 THR C C 173.942 0.000 1
631 67 67 THR CA C 61.057 0.040 1
632 67 67 THR CB C 70.726 0.009 1
633 67 67 THR N N 121.971 0.042 1
634 68 68 VAL H H 9.091 0.008 1
635 68 68 VAL HA H 5.035 0.015 1
636 68 68 VAL HB H 1.948 0.016 1
637 68 68 VAL HG1 H 1.225 0.000 1
638 68 68 VAL HG2 H 1.225 0.000 1
639 68 68 VAL C C 175.747 0.000 1
640 68 68 VAL CA C 61.453 0.006 1
641 68 68 VAL CB C 33.228 0.000 1
642 68 68 VAL N N 130.071 0.021 1
643 69 69 SER H H 9.104 0.004 1
644 69 69 SER HA H 4.399 0.007 1
645 69 69 SER HB2 H 3.678 0.029 1
646 69 69 SER HB3 H 3.678 0.029 1
647 69 69 SER C C 175.913 0.004 1
648 69 69 SER CA C 58.326 0.130 1
649 69 69 SER CB C 65.183 0.020 1
650 69 69 SER N N 122.248 0.025 1
651 70 70 GLY H H 8.942 0.006 1
652 70 70 GLY HA2 H 3.831 0.000 1
653 70 70 GLY HA3 H 3.831 0.000 1
654 70 70 GLY C C 174.305 0.000 1
655 70 70 GLY CA C 46.611 0.021 1
656 70 70 GLY N N 107.891 0.016 1
657 71 71 ASN H H 8.974 0.003 1
658 71 71 ASN HA H 4.573 0.013 1
659 71 71 ASN HB2 H 2.966 0.006 2
660 71 71 ASN HB3 H 2.719 0.000 2
661 71 71 ASN HD21 H 6.838 0.000 1
662 71 71 ASN HD22 H 7.612 0.000 1
663 71 71 ASN C C 171.886 0.000 1
664 71 71 ASN CA C 53.562 0.013 1
665 71 71 ASN CB C 37.909 0.033 1
666 71 71 ASN N N 116.909 0.031 1
667 71 71 ASN ND2 N 112.650 0.003 1
668 72 72 PRO HA H 4.646 0.008 1
669 72 72 PRO HB2 H 2.341 0.030 2
670 72 72 PRO HB3 H 2.127 0.011 2
671 72 72 PRO HD2 H 3.821 0.000 2
672 72 72 PRO HD3 H 3.663 0.000 2
673 72 72 PRO HG2 H 1.868 0.000 1
674 72 72 PRO HG3 H 1.868 0.000 1
675 72 72 PRO C C 177.636 0.000 1
676 72 72 PRO CA C 62.704 0.019 1
677 72 72 PRO CB C 32.585 0.012 1
678 73 73 THR H H 8.136 0.008 1
679 73 73 THR HA H 4.525 0.012 1
680 73 73 THR HB H 4.700 0.016 1
681 73 73 THR HG2 H 1.401 0.000 1
682 73 73 THR C C 175.321 0.010 1
683 73 73 THR CA C 60.537 0.060 1
684 73 73 THR CB C 71.260 0.116 1
685 73 73 THR CG2 C 21.999 0.000 1
686 73 73 THR N N 108.506 0.009 1
687 74 74 GLU H H 9.024 0.007 1
688 74 74 GLU HA H 4.216 0.007 1
689 74 74 GLU HB2 H 2.044 0.015 1
690 74 74 GLU HB3 H 2.044 0.015 1
691 74 74 GLU HG2 H 2.320 0.000 1
692 74 74 GLU HG3 H 2.320 0.000 1
693 74 74 GLU C C 178.536 0.018 1
694 74 74 GLU CA C 60.349 0.022 1
695 74 74 GLU CB C 29.050 0.043 1
696 74 74 GLU N N 121.034 0.021 1
697 75 75 LYS H H 7.999 0.004 1
698 75 75 LYS HA H 4.095 0.006 1
699 75 75 LYS HB2 H 2.054 0.000 2
700 75 75 LYS HB3 H 1.886 0.000 2
701 75 75 LYS HD2 H 1.704 0.000 1
702 75 75 LYS HD3 H 1.704 0.000 1
703 75 75 LYS HE2 H 2.944 0.005 1
704 75 75 LYS HE3 H 2.944 0.005 1
705 75 75 LYS HG2 H 1.425 0.000 1
706 75 75 LYS HG3 H 1.425 0.000 1
707 75 75 LYS C C 179.034 0.018 1
708 75 75 LYS CA C 59.078 0.049 1
709 75 75 LYS CB C 32.403 0.000 1
710 75 75 LYS CE C 41.950 0.000 1
711 75 75 LYS N N 117.799 0.026 1
712 76 76 GLU H H 7.697 0.010 1
713 76 76 GLU HA H 4.101 0.020 1
714 76 76 GLU HB2 H 2.044 0.012 1
715 76 76 GLU HB3 H 2.044 0.012 1
716 76 76 GLU HG2 H 2.397 0.000 1
717 76 76 GLU HG3 H 2.397 0.000 1
718 76 76 GLU C C 178.901 0.000 1
719 76 76 GLU CA C 59.591 0.000 1
720 76 76 GLU CB C 29.663 0.013 1
721 76 76 GLU N N 121.496 0.021 1
722 77 77 THR H H 8.851 0.010 1
723 77 77 THR HA H 3.634 0.000 1
724 77 77 THR HB H 4.265 0.000 1
725 77 77 THR HG2 H 0.952 0.001 1
726 77 77 THR C C 178.510 0.000 1
727 77 77 THR CA C 67.384 0.000 1
728 77 77 THR CB C 67.248 0.013 1
729 77 77 THR N N 120.604 0.038 1
730 78 78 GLU H H 8.833 0.005 1
731 78 78 GLU HA H 3.651 0.006 1
732 78 78 GLU HB2 H 2.222 0.017 1
733 78 78 GLU HB3 H 2.222 0.017 1
734 78 78 GLU HG2 H 2.271 0.000 1
735 78 78 GLU HG3 H 2.271 0.000 1
736 78 78 GLU C C 177.452 0.012 1
737 78 78 GLU CA C 60.517 0.061 1
738 78 78 GLU CB C 28.812 0.031 1
739 78 78 GLU N N 126.055 0.050 1
740 79 79 GLU H H 7.938 0.007 1
741 79 79 GLU HA H 3.953 0.008 1
742 79 79 GLU HB2 H 2.205 0.003 2
743 79 79 GLU HB3 H 2.089 0.004 2
744 79 79 GLU HG2 H 2.465 0.003 1
745 79 79 GLU HG3 H 2.465 0.003 1
746 79 79 GLU C C 179.452 0.016 1
747 79 79 GLU CA C 59.746 0.043 1
748 79 79 GLU CB C 29.686 0.010 1
749 79 79 GLU N N 120.414 0.024 1
750 80 80 ILE H H 8.826 0.005 1
751 80 80 ILE HA H 3.402 0.014 1
752 80 80 ILE HB H 1.320 0.009 1
753 80 80 ILE HD1 H 0.715 0.004 1
754 80 80 ILE HG12 H 1.646 0.000 2
755 80 80 ILE HG13 H 0.899 0.000 2
756 80 80 ILE HG2 H -0.065 0.006 1
757 80 80 ILE C C 177.621 0.000 1
758 80 80 ILE CA C 65.076 0.025 1
759 80 80 ILE CB C 39.006 0.080 1
760 80 80 ILE CD1 C 14.024 0.000 1
761 80 80 ILE CG2 C 17.045 0.023 1
762 80 80 ILE N N 120.469 0.000 1
763 81 81 THR H H 7.861 0.007 1
764 81 81 THR HA H 3.709 0.003 1
765 81 81 THR HB H 4.146 0.012 1
766 81 81 THR HG2 H 1.114 0.018 1
767 81 81 THR C C 177.857 0.000 1
768 81 81 THR CA C 65.221 0.033 1
769 81 81 THR CB C 69.639 0.000 1
770 81 81 THR CG2 C 21.086 0.000 1
771 81 81 THR N N 105.661 0.009 1
772 82 82 SER H H 7.949 0.007 1
773 82 82 SER HA H 4.158 0.000 1
774 82 82 SER HB2 H 4.085 0.000 1
775 82 82 SER HB3 H 4.085 0.000 1
776 82 82 SER C C 177.634 0.000 1
777 82 82 SER CA C 61.965 0.000 1
778 82 82 SER CB C 62.624 0.000 1
779 82 82 SER N N 119.924 0.000 1
780 83 83 LEU H H 7.521 0.013 1
781 83 83 LEU HA H 4.307 0.010 1
782 83 83 LEU HB2 H 1.968 0.011 2
783 83 83 LEU HB3 H 1.840 0.016 2
784 83 83 LEU HD1 H 1.003 0.004 1
785 83 83 LEU HD2 H 1.003 0.004 1
786 83 83 LEU C C 180.855 0.021 1
787 83 83 LEU CA C 58.383 0.106 1
788 83 83 LEU CB C 40.749 0.054 1
789 83 83 LEU N N 125.547 0.017 1
790 84 84 TRP H H 7.824 0.011 1
791 84 84 TRP HA H 4.908 0.006 1
792 84 84 TRP HB2 H 3.770 0.011 1
793 84 84 TRP HB3 H 3.770 0.011 1
794 84 84 TRP HD1 H 7.323 0.008 1
795 84 84 TRP HE1 H 10.220 0.005 1
796 84 84 TRP HE3 H 7.112 0.003 1
797 84 84 TRP HH2 H 6.950 0.000 1
798 84 84 TRP HZ2 H 7.269 0.000 1
799 84 84 TRP HZ3 H 6.821 0.001 1
800 84 84 TRP C C 178.319 0.000 1
801 84 84 TRP CA C 58.367 0.021 1
802 84 84 TRP CB C 29.095 0.031 1
803 84 84 TRP N N 120.514 0.025 1
804 84 84 TRP NE1 N 129.738 0.000 1
805 85 85 GLN H H 8.762 0.006 1
806 85 85 GLN HA H 3.879 0.000 1
807 85 85 GLN HE21 H 6.883 0.027 1
808 85 85 GLN HE22 H 7.512 0.005 1
809 85 85 GLN C C 177.652 0.011 1
810 85 85 GLN CA C 60.274 0.084 1
811 85 85 GLN CB C 27.953 0.037 1
812 85 85 GLN N N 118.529 0.032 1
813 85 85 GLN NE2 N 112.265 0.047 1
814 86 86 GLY H H 8.652 0.005 1
815 86 86 GLY HA2 H 4.125 0.000 2
816 86 86 GLY HA3 H 3.982 0.000 2
817 86 86 GLY C C 176.723 0.000 1
818 86 86 GLY CA C 47.398 0.001 1
819 86 86 GLY N N 107.716 0.017 1
820 87 87 SER H H 8.428 0.006 1
821 87 87 SER HA H 4.407 0.013 1
822 87 87 SER HB2 H 3.881 0.015 1
823 87 87 SER HB3 H 3.881 0.015 1
824 87 87 SER C C 177.418 0.000 1
825 87 87 SER CA C 62.305 0.049 1
826 87 87 SER CB C 63.274 0.079 1
827 87 87 SER N N 119.399 0.021 1
828 88 88 LEU H H 8.160 0.009 1
829 88 88 LEU HA H 3.926 0.016 1
830 88 88 LEU HB2 H 1.490 0.000 1
831 88 88 LEU HB3 H 1.490 0.000 1
832 88 88 LEU HD1 H 0.664 0.014 2
833 88 88 LEU HD2 H 0.286 0.010 2
834 88 88 LEU HG H 1.432 0.000 1
835 88 88 LEU C C 178.924 0.033 1
836 88 88 LEU CA C 57.974 0.020 1
837 88 88 LEU CB C 41.110 0.000 1
838 88 88 LEU CD1 C 26.473 0.000 2
839 88 88 LEU CD2 C 23.536 0.021 2
840 88 88 LEU N N 123.129 0.019 1
841 89 89 PHE H H 8.873 0.006 1
842 89 89 PHE HA H 4.597 0.000 1
843 89 89 PHE HB2 H 3.472 0.019 2
844 89 89 PHE HB3 H 3.313 0.016 2
845 89 89 PHE HD1 H 7.431 0.008 3
846 89 89 PHE HD2 H 7.431 0.008 3
847 89 89 PHE C C 180.741 0.047 1
848 89 89 PHE CA C 60.933 0.064 1
849 89 89 PHE CB C 38.582 0.085 1
850 89 89 PHE CD1 C 131.577 0.036 3
851 89 89 PHE CD2 C 131.577 0.036 3
852 89 89 PHE N N 121.924 0.035 1
853 90 90 ASN H H 8.274 0.009 1
854 90 90 ASN HA H 4.455 0.009 1
855 90 90 ASN HB2 H 2.949 0.003 1
856 90 90 ASN HB3 H 2.949 0.003 1
857 90 90 ASN HD21 H 7.668 0.000 1
858 90 90 ASN HD22 H 6.919 0.000 1
859 90 90 ASN C C 175.437 0.017 1
860 90 90 ASN CA C 55.496 0.007 1
861 90 90 ASN CB C 38.075 0.119 1
862 90 90 ASN N N 119.626 0.045 1
863 90 90 ASN ND2 N 111.971 0.001 1
864 91 91 ALA H H 7.359 0.005 1
865 91 91 ALA HA H 4.288 0.005 1
866 91 91 ALA HB H 1.323 0.007 1
867 91 91 ALA C C 174.806 0.000 1
868 91 91 ALA CA C 51.449 0.037 1
869 91 91 ALA CB C 18.271 0.053 1
870 91 91 ALA N N 122.186 0.007 1
871 92 92 ASN H H 7.684 0.004 1
872 92 92 ASN HA H 4.087 0.005 1
873 92 92 ASN HB2 H 2.818 0.005 2
874 92 92 ASN HB3 H 2.661 0.002 2
875 92 92 ASN HD21 H 6.660 0.000 1
876 92 92 ASN HD22 H 7.267 0.000 1
877 92 92 ASN C C 174.177 0.003 1
878 92 92 ASN CA C 54.479 0.074 1
879 92 92 ASN CB C 36.419 0.007 1
880 92 92 ASN N N 110.233 0.013 1
881 92 92 ASN ND2 N 112.408 0.001 1
882 93 93 TYR H H 7.839 0.004 1
883 93 93 TYR HA H 4.486 0.011 1
884 93 93 TYR HB2 H 2.746 0.000 2
885 93 93 TYR HB3 H 2.579 0.077 2
886 93 93 TYR HD1 H 6.636 0.010 3
887 93 93 TYR HD2 H 6.636 0.010 3
888 93 93 TYR HE1 H 6.488 0.009 3
889 93 93 TYR HE2 H 6.488 0.009 3
890 93 93 TYR C C 174.688 0.006 1
891 93 93 TYR CA C 56.340 0.124 1
892 93 93 TYR CB C 39.284 0.096 1
893 93 93 TYR CD1 C 132.364 0.023 3
894 93 93 TYR CD2 C 132.364 0.023 3
895 93 93 TYR CE1 C 117.128 0.020 3
896 93 93 TYR CE2 C 117.128 0.020 3
897 93 93 TYR N N 117.441 0.013 1
898 94 94 ASP H H 8.466 0.012 1
899 94 94 ASP HA H 4.840 0.000 1
900 94 94 ASP HB2 H 2.880 0.000 2
901 94 94 ASP HB3 H 2.556 0.000 2
902 94 94 ASP C C 175.184 0.006 1
903 94 94 ASP CA C 53.792 0.000 1
904 94 94 ASP CB C 41.038 0.000 1
905 94 94 ASP N N 123.067 0.022 1
906 95 95 VAL H H 7.781 0.007 1
907 95 95 VAL HA H 5.311 0.076 1
908 95 95 VAL HB H 2.105 0.003 1
909 95 95 VAL HG1 H 0.965 0.003 1
910 95 95 VAL HG2 H 0.965 0.003 1
911 95 95 VAL C C 174.373 0.003 1
912 95 95 VAL CA C 58.834 0.052 1
913 95 95 VAL CB C 35.718 0.027 1
914 95 95 VAL N N 119.398 0.007 1
915 96 96 GLN H H 8.584 0.026 1
916 96 96 GLN HA H 4.391 0.000 1
917 96 96 GLN HB2 H 1.893 0.004 1
918 96 96 GLN HB3 H 1.893 0.004 1
919 96 96 GLN HE21 H 6.957 0.000 1
920 96 96 GLN HE22 H 7.417 0.001 1
921 96 96 GLN HG2 H 2.288 0.006 1
922 96 96 GLN HG3 H 2.288 0.006 1
923 96 96 GLN C C 173.811 0.008 1
924 96 96 GLN CA C 57.015 0.000 1
925 96 96 GLN CB C 32.235 0.026 1
926 96 96 GLN N N 122.017 0.040 1
927 96 96 GLN NE2 N 111.076 0.000 1
928 97 97 ARG H H 8.476 0.014 1
929 97 97 ARG HA H 5.272 0.118 1
930 97 97 ARG HB2 H 2.442 0.052 1
931 97 97 ARG HB3 H 2.442 0.052 1
932 97 97 ARG HD2 H 2.960 0.000 1
933 97 97 ARG HD3 H 2.960 0.000 1
934 97 97 ARG HG2 H 2.119 0.012 1
935 97 97 ARG HG3 H 2.119 0.012 1
936 97 97 ARG C C 174.423 0.000 1
937 97 97 ARG CA C 53.633 0.028 1
938 97 97 ARG CB C 33.469 0.016 1
939 97 97 ARG N N 123.056 0.015 1
940 98 98 PHE H H 8.892 0.010 1
941 98 98 PHE HA H 4.811 0.027 1
942 98 98 PHE HB2 H 2.976 0.013 2
943 98 98 PHE HB3 H 2.602 0.030 2
944 98 98 PHE HD1 H 7.051 0.016 3
945 98 98 PHE HD2 H 7.051 0.016 3
946 98 98 PHE C C 174.492 0.000 1
947 98 98 PHE CA C 56.193 0.031 1
948 98 98 PHE CB C 38.386 0.025 1
949 98 98 PHE CD1 C 131.447 0.027 3
950 98 98 PHE CD2 C 131.447 0.027 3
951 98 98 PHE N N 122.336 0.010 1
952 99 99 ILE H H 9.220 0.008 1
953 99 99 ILE HA H 4.374 0.019 1
954 99 99 ILE HB H 2.092 0.003 1
955 99 99 ILE HD1 H 0.720 0.004 1
956 99 99 ILE HG12 H 1.414 0.003 1
957 99 99 ILE HG13 H 1.414 0.003 1
958 99 99 ILE HG2 H 1.140 0.004 1
959 99 99 ILE C C 179.413 0.000 1
960 99 99 ILE CD1 C 11.189 0.012 1
961 99 99 ILE CG2 C 18.167 0.015 1
962 99 99 ILE N N 126.044 0.016 1
963 100 100 VAL H H 8.227 0.000 1
964 100 100 VAL HA H 4.682 0.005 1
965 100 100 VAL HB H 2.418 0.008 1
966 100 100 VAL HG1 H 0.862 0.011 2
967 100 100 VAL HG2 H 0.762 0.000 2
968 100 100 VAL C C 174.519 0.000 1
969 100 100 VAL CA C 60.841 0.015 1
970 100 100 VAL CB C 32.929 0.061 1
971 100 100 VAL CG1 C 22.110 0.026 2
972 100 100 VAL CG2 C 19.485 0.213 2
973 100 100 VAL N N 118.937 0.000 1
974 101 101 GLY H H 8.134 0.007 1
975 101 101 GLY HA2 H 4.066 0.000 1
976 101 101 GLY HA3 H 4.066 0.000 1
977 101 101 GLY C C 172.590 0.016 1
978 101 101 GLY CA C 45.070 0.034 1
979 101 101 GLY N N 110.722 0.018 1
980 102 102 SER H H 8.784 0.012 1
981 102 102 SER HA H 4.463 0.030 1
982 102 102 SER HB2 H 3.886 0.019 1
983 102 102 SER HB3 H 3.886 0.019 1
984 102 102 SER C C 173.948 0.000 1
985 102 102 SER CA C 62.297 0.058 1
986 102 102 SER CB C 62.961 0.013 1
987 102 102 SER N N 114.536 0.020 1
988 103 103 ASP H H 7.898 0.005 1
989 103 103 ASP HA H 4.727 0.018 1
990 103 103 ASP HB2 H 2.769 0.017 2
991 103 103 ASP HB3 H 2.546 0.000 2
992 103 103 ASP C C 175.308 0.003 1
993 103 103 ASP CA C 52.198 0.031 1
994 103 103 ASP CB C 41.769 0.011 1
995 103 103 ASP N N 114.786 0.014 1
996 104 104 ARG H H 7.066 0.005 1
997 104 104 ARG HA H 5.626 0.010 1
998 104 104 ARG HB2 H 1.699 0.021 1
999 104 104 ARG HB3 H 1.699 0.021 1
1000 104 104 ARG HD2 H 3.103 0.000 1
1001 104 104 ARG HD3 H 3.103 0.000 1
1002 104 104 ARG C C 174.188 0.021 1
1003 104 104 ARG CA C 54.440 0.074 1
1004 104 104 ARG CB C 35.337 0.037 1
1005 104 104 ARG N N 116.602 0.034 1
1006 105 105 ALA H H 9.165 0.006 1
1007 105 105 ALA HA H 5.377 0.017 1
1008 105 105 ALA HB H 1.265 0.007 1
1009 105 105 ALA C C 175.350 0.002 1
1010 105 105 ALA CA C 50.021 0.115 1
1011 105 105 ALA CB C 23.660 0.093 1
1012 105 105 ALA N N 123.009 0.029 1
1013 106 106 ILE H H 9.329 0.008 1
1014 106 106 ILE HA H 4.599 0.000 1
1015 106 106 ILE HB H 1.510 0.087 1
1016 106 106 ILE HD1 H 0.707 0.010 1
1017 106 106 ILE HG12 H 1.572 0.071 2
1018 106 106 ILE HG13 H 0.928 0.000 2
1019 106 106 ILE HG2 H 0.544 0.247 1
1020 106 106 ILE C C 176.002 0.005 1
1021 106 106 ILE CA C 60.049 0.010 1
1022 106 106 ILE CB C 41.371 0.015 1
1023 106 106 ILE CD1 C 14.771 0.006 1
1024 106 106 ILE CG2 C 17.587 0.019 1
1025 106 106 ILE N N 120.274 0.016 1
1026 107 107 PHE H H 9.219 0.014 1
1027 107 107 PHE HA H 5.249 0.012 1
1028 107 107 PHE HB2 H 2.876 0.022 2
1029 107 107 PHE HB3 H 2.562 0.005 2
1030 107 107 PHE HD1 H 7.112 0.011 3
1031 107 107 PHE HD2 H 7.112 0.011 3
1032 107 107 PHE C C 173.979 0.015 1
1033 107 107 PHE CA C 56.190 0.024 1
1034 107 107 PHE CB C 40.441 0.048 1
1035 107 107 PHE CD1 C 131.419 0.000 3
1036 107 107 PHE CD2 C 131.419 0.000 3
1037 107 107 PHE N N 126.039 0.016 1
1038 108 108 MET H H 9.363 0.007 1
1039 108 108 MET HA H 5.027 0.020 1
1040 108 108 MET HB2 H 2.121 0.000 1
1041 108 108 MET HB3 H 2.121 0.000 1
1042 108 108 MET HE H 1.840 0.024 1
1043 108 108 MET HG2 H 2.270 0.000 1
1044 108 108 MET HG3 H 2.270 0.000 1
1045 108 108 MET C C 174.374 0.013 1
1046 108 108 MET CA C 54.090 0.048 1
1047 108 108 MET CB C 35.239 0.000 1
1048 108 108 MET CE C 17.384 0.000 1
1049 108 108 MET N N 123.596 0.034 1
1050 109 109 LEU H H 9.265 0.017 1
1051 109 109 LEU HA H 4.365 0.033 1
1052 109 109 LEU HB2 H 1.677 0.040 1
1053 109 109 LEU HB3 H 1.677 0.040 1
1054 109 109 LEU HD1 H 0.890 0.028 1
1055 109 109 LEU HD2 H 0.890 0.028 1
1056 109 109 LEU CA C 52.754 0.000 1
1057 109 109 LEU CB C 41.884 0.000 1
1058 109 109 LEU N N 128.215 0.000 1
1059 110 110 ARG H H 7.954 0.009 1
1060 110 110 ARG HA H 4.013 0.006 1
1061 110 110 ARG HB2 H 1.973 0.005 1
1062 110 110 ARG HB3 H 1.973 0.005 1
1063 110 110 ARG HD2 H 3.227 0.010 1
1064 110 110 ARG HD3 H 3.227 0.010 1
1065 110 110 ARG HG2 H 1.624 0.004 1
1066 110 110 ARG HG3 H 1.624 0.004 1
1067 110 110 ARG C C 175.621 0.000 1
1068 110 110 ARG CA C 57.213 0.000 1
1069 110 110 ARG CB C 30.386 0.073 1
1070 110 110 ARG CD C 43.180 0.000 1
1071 110 110 ARG N N 118.945 0.020 1
1072 111 111 ASP H H 7.941 0.023 1
1073 111 111 ASP HA H 4.870 0.024 1
1074 111 111 ASP HB2 H 2.786 0.000 2
1075 111 111 ASP HB3 H 2.553 0.004 2
1076 111 111 ASP CA C 52.275 0.000 1
1077 111 111 ASP CB C 42.239 0.019 1
1078 111 111 ASP N N 115.072 0.019 1
1079 112 112 GLY H H 8.842 0.000 1
1080 112 112 GLY CA C 45.006 0.000 1
1081 112 112 GLY N N 110.436 0.000 1
1082 113 113 SER H H 8.411 0.000 1
1083 113 113 SER HA H 4.188 0.010 1
1084 113 113 SER HB2 H 3.671 0.006 1
1085 113 113 SER HB3 H 3.671 0.006 1
1086 113 113 SER C C 175.812 0.000 1
1087 113 113 SER CA C 61.683 0.021 1
1088 113 113 SER CB C 62.700 0.118 1
1089 113 113 SER N N 115.796 0.000 1
1090 114 114 TYR H H 7.308 0.008 1
1091 114 114 TYR HA H 4.951 0.015 1
1092 114 114 TYR HB2 H 3.335 0.012 2
1093 114 114 TYR HB3 H 2.875 0.015 2
1094 114 114 TYR HD1 H 7.236 0.010 3
1095 114 114 TYR HD2 H 7.236 0.010 3
1096 114 114 TYR HE1 H 6.926 0.011 3
1097 114 114 TYR HE2 H 6.926 0.011 3
1098 114 114 TYR C C 175.644 0.008 1
1099 114 114 TYR CA C 57.443 0.002 1
1100 114 114 TYR CB C 37.835 0.022 1
1101 114 114 TYR CD1 C 132.897 0.019 3
1102 114 114 TYR CD2 C 132.897 0.019 3
1103 114 114 TYR CE1 C 118.344 0.017 3
1104 114 114 TYR CE2 C 118.344 0.017 3
1105 114 114 TYR N N 117.512 0.020 1
1106 115 115 ALA H H 7.708 0.015 1
1107 115 115 ALA HA H 3.607 0.006 1
1108 115 115 ALA HB H 1.207 0.015 1
1109 115 115 ALA C C 178.079 0.012 1
1110 115 115 ALA CA C 56.041 0.000 1
1111 115 115 ALA CB C 19.864 0.101 1
1112 115 115 ALA N N 121.095 0.000 1
1113 116 116 TRP H H 8.336 0.009 1
1114 116 116 TRP HA H 4.710 0.000 1
1115 116 116 TRP HB2 H 3.258 0.019 1
1116 116 116 TRP HB3 H 3.258 0.019 1
1117 116 116 TRP HD1 H 7.152 0.002 1
1118 116 116 TRP HE1 H 10.009 0.003 1
1119 116 116 TRP HE3 H 7.460 0.009 1
1120 116 116 TRP HH2 H 7.241 0.011 1
1121 116 116 TRP HZ2 H 7.506 0.025 1
1122 116 116 TRP HZ3 H 7.137 0.004 1
1123 116 116 TRP C C 174.273 0.000 1
1124 116 116 TRP CA C 57.300 0.000 1
1125 116 116 TRP CB C 28.393 0.000 1
1126 116 116 TRP CH2 C 124.146 0.019 1
1127 116 116 TRP CZ2 C 113.798 0.020 1
1128 116 116 TRP N N 117.911 0.029 1
1129 116 116 TRP NE1 N 129.192 0.000 1
1130 117 117 GLU H H 8.101 0.013 1
1131 117 117 GLU HA H 4.152 0.002 1
1132 117 117 GLU HB2 H 2.057 0.000 1
1133 117 117 GLU HB3 H 2.057 0.000 1
1134 117 117 GLU HG2 H 2.325 0.008 1
1135 117 117 GLU HG3 H 2.325 0.008 1
1136 117 117 GLU CA C 57.045 0.168 1
1137 117 117 GLU CB C 28.922 0.095 1
1138 117 117 GLU N N 119.403 0.000 1
1139 118 118 ILE H H 7.745 0.016 1
1140 118 118 ILE HA H 3.345 0.000 1
1141 118 118 ILE HB H 1.617 0.014 1
1142 118 118 ILE HD1 H 0.421 0.012 1
1143 118 118 ILE HG12 H 1.205 0.000 2
1144 118 118 ILE HG13 H 0.278 0.020 2
1145 118 118 ILE HG2 H 0.647 0.005 1
1146 118 118 ILE CA C 65.415 0.000 1
1147 118 118 ILE CB C 37.148 0.000 1
1148 118 118 ILE CD1 C 13.825 0.032 1
1149 118 118 ILE CG1 C 28.881 0.000 1
1150 118 118 ILE CG2 C 16.917 0.019 1
1151 118 118 ILE N N 121.165 0.022 1
1152 119 119 LYS HA H 3.601 0.021 1
1153 119 119 LYS HB2 H 1.649 0.024 1
1154 119 119 LYS HB3 H 1.649 0.024 1
1155 119 119 LYS HE2 H 2.964 0.000 1
1156 119 119 LYS HE3 H 2.964 0.000 1
1157 119 119 LYS HG2 H 1.407 0.000 1
1158 119 119 LYS HG3 H 1.407 0.000 1
1159 119 119 LYS C C 177.152 0.000 1
1160 119 119 LYS CA C 61.026 0.069 1
1161 119 119 LYS CB C 30.492 0.000 1
1162 120 120 ASP H H 8.104 0.009 1
1163 120 120 ASP HA H 4.197 0.000 1
1164 120 120 ASP HB2 H 2.478 0.000 1
1165 120 120 ASP HB3 H 2.478 0.000 1
1166 120 120 ASP C C 178.499 0.022 1
1167 120 120 ASP CA C 57.283 0.047 1
1168 120 120 ASP CB C 39.486 0.028 1
1169 120 120 ASP N N 118.355 0.029 1
1170 121 121 PHE H H 7.590 0.008 1
1171 121 121 PHE HA H 4.095 0.017 1
1172 121 121 PHE HB2 H 3.086 0.012 1
1173 121 121 PHE HB3 H 3.086 0.012 1
1174 121 121 PHE HD1 H 7.107 0.062 3
1175 121 121 PHE HD2 H 7.107 0.062 3
1176 121 121 PHE HE1 H 6.950 0.011 3
1177 121 121 PHE HE2 H 6.950 0.011 3
1178 121 121 PHE C C 178.493 0.000 1
1179 121 121 PHE CA C 61.157 0.037 1
1180 121 121 PHE CB C 38.513 0.003 1
1181 121 121 PHE CD1 C 131.481 0.041 3
1182 121 121 PHE CD2 C 131.481 0.041 3
1183 121 121 PHE CE1 C 131.499 0.000 3
1184 121 121 PHE CE2 C 131.499 0.000 3
1185 121 121 PHE N N 120.441 0.026 1
1186 122 122 LEU H H 8.371 0.006 1
1187 122 122 LEU HA H 3.066 0.005 1
1188 122 122 LEU HB2 H 1.692 0.000 2
1189 122 122 LEU HB3 H 0.923 0.008 2
1190 122 122 LEU HD1 H 0.387 0.035 2
1191 122 122 LEU HD2 H 0.271 0.006 2
1192 122 122 LEU C C 178.286 0.002 1
1193 122 122 LEU CA C 58.336 0.000 1
1194 122 122 LEU CB C 41.818 0.000 1
1195 122 122 LEU CD1 C 26.693 0.024 2
1196 122 122 LEU CD2 C 22.600 0.013 2
1197 122 122 LEU N N 122.282 0.010 1
1198 123 123 VAL H H 8.299 0.002 1
1199 123 123 VAL HA H 3.905 0.000 1
1200 123 123 VAL HB H 2.140 0.010 1
1201 123 123 VAL HG1 H 0.864 0.018 1
1202 123 123 VAL HG2 H 0.864 0.018 1
1203 123 123 VAL C C 176.359 0.000 1
1204 123 123 VAL CA C 64.366 0.017 1
1205 123 123 VAL CB C 30.816 0.046 1
1206 123 123 VAL N N 109.533 0.023 1
1207 124 124 SER H H 6.908 0.006 1
1208 124 124 SER HA H 4.379 0.000 1
1209 124 124 SER HB2 H 3.806 0.000 1
1210 124 124 SER HB3 H 3.806 0.000 1
1211 124 124 SER C C 174.426 0.006 1
1212 124 124 SER CA C 58.581 0.036 1
1213 124 124 SER CB C 64.031 0.020 1
1214 124 124 SER N N 112.491 0.041 1
1215 125 125 GLN H H 7.623 0.009 1
1216 125 125 GLN HA H 4.047 0.013 1
1217 125 125 GLN HE22 H 6.141 0.179 1
1218 125 125 GLN HG2 H 2.658 0.000 1
1219 125 125 GLN HG3 H 2.658 0.000 1
1220 125 125 GLN C C 177.128 0.012 1
1221 125 125 GLN CA C 53.846 0.044 1
1222 125 125 GLN CB C 28.116 0.000 1
1223 125 125 GLN N N 120.959 0.017 1
1224 125 125 GLN NE2 N 117.610 0.000 1
1225 126 126 ASP H H 8.623 0.012 1
1226 126 126 ASP HA H 4.338 0.012 1
1227 126 126 ASP HB2 H 2.683 0.010 1
1228 126 126 ASP HB3 H 2.683 0.010 1
1229 126 126 ASP C C 177.391 0.026 1
1230 126 126 ASP CA C 56.807 0.015 1
1231 126 126 ASP CB C 40.726 0.032 1
1232 126 126 ASP N N 123.069 0.023 1
1233 127 127 ARG H H 8.384 0.009 1
1234 127 127 ARG N N 112.354 0.022 1
1235 128 128 CYS C C 174.422 0.000 1
1236 128 128 CYS CA C 59.302 0.000 1
1237 129 129 ALA H H 9.251 0.013 1
1238 129 129 ALA HA H 4.466 0.013 1
1239 129 129 ALA HB H 1.298 0.010 1
1240 129 129 ALA C C 178.849 0.000 1
1241 129 129 ALA CA C 54.087 0.048 1
1242 129 129 ALA CB C 19.441 0.025 1
1243 129 129 ALA N N 132.292 0.021 1
1244 130 130 GLU H H 7.543 0.006 1
1245 130 130 GLU C C 173.733 0.002 1
1246 130 130 GLU CA C 55.526 0.022 1
1247 130 130 GLU CB C 32.308 0.083 1
1248 130 130 GLU N N 114.183 0.035 1
1249 131 131 VAL H H 8.722 0.007 1
1250 131 131 VAL HA H 5.036 0.015 1
1251 131 131 VAL HB H 1.833 0.019 1
1252 131 131 VAL HG1 H 0.861 0.014 1
1253 131 131 VAL HG2 H 0.861 0.014 1
1254 131 131 VAL C C 175.372 0.015 1
1255 131 131 VAL CA C 60.704 0.072 1
1256 131 131 VAL CB C 35.554 0.091 1
1257 131 131 VAL N N 121.794 0.031 1
1258 132 132 THR H H 9.484 0.009 1
1259 132 132 THR HA H 4.408 0.000 1
1260 132 132 THR HB H 4.290 0.006 1
1261 132 132 THR HG2 H 1.257 0.007 1
1262 132 132 THR C C 173.373 0.000 1
1263 132 132 THR CA C 61.803 0.065 1
1264 132 132 THR CB C 69.957 0.020 1
1265 132 132 THR CG2 C 21.802 0.000 1
1266 132 132 THR N N 123.249 0.026 1
1267 133 133 LEU H H 8.977 0.015 1
1268 133 133 LEU HA H 4.868 0.013 1
1269 133 133 LEU HB2 H 1.901 0.000 2
1270 133 133 LEU HB3 H 1.388 0.000 2
1271 133 133 LEU HD1 H 0.821 0.007 2
1272 133 133 LEU HD2 H 0.352 0.015 2
1273 133 133 LEU HG H 1.512 0.000 1
1274 133 133 LEU C C 173.275 0.000 1
1275 133 133 LEU CA C 54.175 0.019 1
1276 133 133 LEU CB C 45.203 0.016 1
1277 133 133 LEU CD1 C 24.553 0.000 2
1278 133 133 LEU CD2 C 25.348 0.025 2
1279 133 133 LEU N N 127.493 0.008 1
1280 134 134 GLU H H 8.316 0.012 1
1281 134 134 GLU N N 123.597 0.026 1
1282 135 135 GLY H H 8.758 0.000 1
1283 135 135 GLY CA C 45.551 0.000 1
1284 135 135 GLY N N 104.929 0.000 1
1285 136 136 GLN H H 8.078 0.019 1
1286 136 136 GLN HA H 4.312 0.000 1
1287 136 136 GLN HB2 H 2.082 0.009 1
1288 136 136 GLN HB3 H 2.082 0.009 1
1289 136 136 GLN HE21 H 6.881 0.000 1
1290 136 136 GLN HE22 H 7.514 0.000 1
1291 136 136 GLN CB C 29.724 0.043 1
1292 136 136 GLN N N 112.749 0.000 1
1293 136 136 GLN NE2 N 112.880 0.000 1
1294 138 138 TYR HE1 H 6.950 0.028 3
1295 138 138 TYR HE2 H 6.950 0.028 3
1296 139 139 PRO HA H 4.647 0.026 1
1297 139 139 PRO HB2 H 2.321 0.032 2
1298 139 139 PRO HB3 H 2.130 0.003 2
1299 139 139 PRO HD2 H 3.687 0.000 1
1300 139 139 PRO HD3 H 3.687 0.000 1
1301 139 139 PRO C C 177.187 0.000 1
1302 139 139 PRO CA C 62.682 0.046 1
1303 139 139 PRO CB C 32.602 0.068 1
1304 140 140 GLY H H 7.731 0.007 1
1305 140 140 GLY HA2 H 4.198 0.000 2
1306 140 140 GLY HA3 H 3.941 0.000 2
1307 140 140 GLY C C 173.545 0.000 1
1308 140 140 GLY CA C 44.445 0.010 1
1309 140 140 GLY N N 107.435 0.016 1
1310 141 141 LYS H H 8.150 0.006 1
1311 141 141 LYS HA H 4.111 0.004 1
1312 141 141 LYS HB2 H 1.743 0.010 1
1313 141 141 LYS HB3 H 1.743 0.010 1
1314 141 141 LYS HD2 H 1.664 0.000 1
1315 141 141 LYS HD3 H 1.664 0.000 1
1316 141 141 LYS HE2 H 2.945 0.000 1
1317 141 141 LYS HE3 H 2.945 0.000 1
1318 141 141 LYS HG2 H 1.392 0.000 1
1319 141 141 LYS HG3 H 1.392 0.000 1
1320 141 141 LYS CA C 58.021 0.076 1
1321 141 141 LYS CB C 33.391 0.025 1
1322 141 141 LYS N N 126.642 0.003 1
stop_
save_
save_RDC_list_1
_Saveframe_category residual_dipolar_couplings
loop_
_Sample_label
$sample_3
$sample_3
stop_
loop_
_Residual_dipolar_coupling_ID
_Atom_one_residue_seq_code
_Atom_one_residue_label
_Atom_one_atom_name
_Atom_two_residue_seq_code
_Atom_two_residue_label
_Atom_two_atom_name
_Residual_dipolar_coupling_value
_Software_label
_Atom_one_mol_system_component_name
_Atom_two_mol_system_component_name
_Residual_dipolar_coupling_min_value
_Residual_dipolar_coupling_max_value
DHN 2 ASP H 2 ASP N -1.972 $TOPSPIN ? ? . .
DHN 7 ASN H 7 ASN N -2.799 $TOPSPIN ? ? . .
DHN 13 ARG H 13 ARG N -3.603 $TOPSPIN ? ? . .
DHN 27 GLY H 27 GLY N 1.7928 $TOPSPIN ? ? . .
DHN 29 LEU H 29 LEU N -3.7329 $TOPSPIN ? ? . .
DHN 31 GLU H 31 GLU N -0.9263 $TOPSPIN ? ? . .
DHN 36 SER H 36 SER N -1.0756 $TOPSPIN ? ? . .
DHN 37 ALA H 37 ALA N 2.4202 $TOPSPIN ? ? . .
DHN 40 ASP H 40 ASP N 2.8755 $TOPSPIN ? ? . .
DHN 42 SER H 42 SER N 3.6174 $TOPSPIN ? ? . .
DHN 47 GLY H 47 GLY N 3.1673 $TOPSPIN ? ? . .
DHN 50 GLU H 50 GLU N -1.1055 $TOPSPIN ? ? . .
DHN 51 SER H 51 SER N -1.1645 $TOPSPIN ? ? . .
DHN 66 VAL H 66 VAL N 2.5247 $TOPSPIN ? ? . .
DHN 74 GLU H 74 GLU N 0.500 $TOPSPIN ? ? . .
DHN 78 GLU H 78 GLU N 0.2839 $TOPSPIN ? ? . .
DHN 81 THR H 81 THR N 0.792 $TOPSPIN ? ? . .
DHN 85 GLN H 85 GLN N 1.5687 $TOPSPIN ? ? . .
DHN 86 GLY H 86 GLY N 2.5024 $TOPSPIN ? ? . .
DHN 88 LEU H 88 LEU N 0.314 $TOPSPIN ? ? . .
DHN 89 PHE H 89 PHE N -0.545 $TOPSPIN ? ? . .
DHN 98 PHE H 98 PHE N 3.272 $TOPSPIN ? ? . .
DHN 103 ASP H 103 ASP N 0.822 $TOPSPIN ? ? . .
DHN 104 ARG H 104 ARG N 0.896 $TOPSPIN ? ? . .
DHN 105 ALA H 105 ALA N -0.8367 $TOPSPIN ? ? . .
DHN 106 ILE H 106 ILE N 3.698 $TOPSPIN ? ? . .
DHN 114 TYR H 114 TYR N -3.856 $TOPSPIN ? ? . .
DHN 121 PHE H 121 PHE N -6.589 $TOPSPIN ? ? . .
DHN 125 GLN H 125 GLN N 2.824 $TOPSPIN ? ? . .
DHN 126 ASP H 126 ASP N -2.0033 $TOPSPIN ? ? . .
DHN 127 ARG H 127 ARG N 0.5155 $TOPSPIN ? ? . .
DHN 129 ALA H 129 ALA N 0.5079 $TOPSPIN ? ? . .
DHN 132 THR H 132 THR N 2.5771 $TOPSPIN ? ? . .
DHN 133 LEU H 133 LEU N 3.025 $TOPSPIN ? ? . .
DHN 116 TRP HE1 116 TRP NE1 -2.0169 $TOPSPIN ? ? . .
DHN 18 TRP HE1 18 TRP NE1 5.3783 $TOPSPIN ? ? . .
stop_
_Details 'Pf1 phages as anisotropic medium'
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 599.97994980
_Text_data_format .
_Text_data .
save_
save_heteronuclear_T1_list_1
_Saveframe_category T1_relaxation
_Details 'T1-delay in ms: 12, 52, 102, 152, 202, 302, 402, 602, 902, 2002, 5002'
loop_
_Software_label
$SPARKY
stop_
loop_
_Sample_label
$sample_3
$sample_3
stop_
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 599.97994980
_T1_coherence_type NzHz
_T1_value_units ms
_Mol_system_component_name 'MESD polymer chain'
_Text_data_format .
_Text_data .
loop_
_T1_ID
_Residue_seq_code
_Residue_label
_Atom_name
_T1_value
_T1_value_error
1 2 ASP N 222.2 14.9
2 3 ILE N 176 15.7
3 4 ARG N 154.3 7.07
4 5 ASP N 152 18.8
5 6 TYR N 161.4 10.4
6 7 ASN N 177.3 13.4
7 9 ALA N 173.1 19.6
8 11 MET N 173.8 14
9 12 ALA N 176.1 17.6
10 13 ARG N 175.1 9.79
11 21 ASP N 164.7 13.5
12 22 ASP N 157.8 11.6
13 23 ASP N 157.3 11.8
14 24 ILE N 151.5 6.11
15 25 GLU N 141.4 9.54
16 26 GLU N 149.1 5.28
17 27 GLY N 142.7 5.8
18 28 ASP N 155.4 3.93
19 29 LEU N 147.9 3.51
20 31 GLU N 139.1 5.33
21 32 HIS N 125.5 9.57
22 33 LYS N 137.8 7.76
23 34 ARG N 133.9 5.93
24 36 SER N 146.8 7.61
25 37 ALA N 166.4 8.74
26 40 ASP N 155 10.2
27 41 PHE N 158.7 11.1
28 42 SER N 147.4 3.82
29 45 ASP N 158.2 6.33
30 47 GLY N 160.6 10.2
31 48 LYS N 179.8 21.1
32 50 GLU N 157.7 7.85
33 51 SER N 154.7 7.06
34 52 ILE N 174 12.5
35 53 LEU N 174.8 17.4
36 54 LYS N 170.5 9.03
37 55 MET N 220.7 22.5
38 62 LEU N 224.4 29.5
39 65 PHE N 204.7 49.6
40 66 VAL N 200.1 18.6
41 67 THR N 208.8 22.9
42 68 VAL N 213.2 11.2
43 69 SER N 206.5 18
44 70 GLY N 194.2 12.2
45 71 ASN N 205.6 9.86
46 73 THR N 223.2 17.6
47 74 GLU N 209.2 8.13
48 75 LYS N 215.8 15.7
49 78 GLU N 209 26
50 79 GLU N 212.2 11.7
51 81 THR N 210.2 11.9
52 82 SER N 245.4 21.5
53 83 LEU N 200 9.25
54 85 GLN N 208.5 17
55 86 GLY N 205.3 11.6
56 87 SER N 230.8 15
57 88 LEU N 211.6 18.5
58 89 PHE N 205.4 11.2
59 90 ASN N 194.4 12.6
60 91 ALA N 215.5 10.9
61 92 ASN N 209.7 13.8
62 93 TYR N 236.8 16.5
63 95 VAL N 228.3 18.9
64 96 GLN N 223.3 17
65 98 PHE N 185.2 19.3
66 101 GLY N 174.4 6.95
67 102 SER N 185.8 15.4
68 103 ASP N 194.9 14.4
69 104 ARG N 197.3 16
70 105 ALA N 211.7 28.1
71 106 ILE N 241.2 19.9
72 108 MET N 212.1 6.73
73 109 LEU N 182.4 20.9
74 110 ARG N 171.2 12.6
75 111 ASP N 218.3 21
76 114 TYR N 221 13.9
77 116 TRP N 187.7 10.9
78 117 GLU N 167.7 24.4
79 120 ASP N 233.3 21.4
80 121 PHE N 231.9 12
81 123 VAL N 205.5 23.4
82 124 SER N 213.4 11.3
83 125 GLN N 213.8 10.7
84 126 ASP N 210.8 5.83
85 127 ARG N 208.1 22.5
86 129 ALA N 209.1 17.9
87 130 GLU N 203.1 11
88 131 VAL N 216.1 19.4
89 132 THR N 186.2 10.6
90 133 LEU N 239.6 51.5
91 134 GLU N 196 23
92 136 GLN N 148.2 20.6
93 140 GLY N 203.5 22.9
94 141 LYS N 183.1 12.8
stop_
save_
save_heteronuclear_T2_list_1
_Saveframe_category T2_relaxation
_Details 'T2-delay in ms: 6, 10, 18, 26, 34, 42, 82, 122, 162, 202, 242'
loop_
_Software_label
$SPARKY
stop_
loop_
_Experiment_label
$2D_1H-15N_HSQC_15N_T2-edited_16
stop_
loop_
_Sample_label
$sample_3
$sample_3
stop_
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 599.97994980
_T2_coherence_type NzHz
_T2_value_units ms
_Mol_system_component_name 'MESD polymer chain'
_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 ASP N 82.2 13.5 . .
2 3 ILE N 45.27 3.14 . .
3 4 ARG N 21.06 1.78 . .
4 5 ASP N 24.49 1.57 . .
5 6 TYR N 19.3 1.95 . .
6 7 ASN N 36.15 3.94 . .
7 9 ALA N 24.96 3.34 . .
8 11 MET N 19.27 1.63 . .
9 12 ALA N 18.99 2.5 . .
10 13 ARG N 15.45 0.473 . .
11 21 ASP N 20.41 1.28 . .
12 22 ASP N 33.3 2.92 . .
13 23 ASP N 37.68 2.56 . .
14 24 ILE N 41.21 1.62 . .
15 25 GLU N 43.37 3.04 . .
16 26 GLU N 47 3.08 . .
17 27 GLY N 59.23 3.77 . .
18 28 ASP N 61.61 3.16 . .
19 29 LEU N 56.03 4.28 . .
20 31 GLU N 46.28 4.87 . .
21 32 HIS N 42.05 4.09 . .
22 33 LYS N 46.15 2.85 . .
23 34 ARG N 47.03 2.11 . .
24 36 SER N 29.94 1.14 . .
25 37 ALA N 50.74 1.71 . .
26 40 ASP N 38.98 2.04 . .
27 41 PHE N 26.21 2.93 . .
28 42 SER N 45.83 3.97 . .
29 45 ASP N 35.33 2.85 . .
30 47 GLY N 19.52 1.88 . .
31 48 LYS N 22.68 1.9 . .
32 50 GLU N 15.8 1.24 . .
33 51 SER N 20.23 1.1 . .
34 52 ILE N 24.34 1.63 . .
35 53 LEU N 13.44 1.5 . .
36 54 LYS N 12.11 2.31 . .
37 55 MET N 9.156 0.355 . .
38 62 LEU N 14.44 2.24 . .
39 65 PHE N 6.83 0.773 . .
40 66 VAL N 9.197 0.592 . .
41 67 THR N 13.11 0.709 . .
42 68 VAL N 12.66 0.949 . .
43 69 SER N 11.83 1.93 . .
44 70 GLY N 11.13 0.607 . .
45 71 ASN N 13.08 0.665 . .
46 73 THR N 11.96 0.72 . .
47 74 GLU N 13.02 0.98 . .
48 75 LYS N 12.77 1.27 . .
49 78 GLU N 12.41 0.722 . .
50 79 GLU N 14.87 0.527 . .
51 81 THR N 12.36 0.456 . .
52 82 SER N 13.09 1.3 . .
53 83 LEU N 12.37 0.374 . .
54 85 GLN N 12.71 0.637 . .
55 86 GLY N 10.92 0.966 . .
56 87 SER N 11.05 0.701 . .
57 88 LEU N 16.79 2.21 . .
58 89 PHE N 13.54 0.733 . .
59 90 ASN N 10.08 1.86 . .
60 91 ALA N 13.01 1.09 . .
61 92 ASN N 13.32 0.698 . .
62 93 TYR N 13.15 1.32 . .
63 95 VAL N 13.65 0.608 . .
64 96 GLN N 12.06 0.747 . .
65 98 PHE N 13.27 1.5 . .
66 101 GLY N 12.33 1.78 . .
67 102 SER N 11.94 0.496 . .
68 103 ASP N 13.5 1.22 . .
69 104 ARG N 10.85 1.17 . .
70 105 ALA N 11.88 0.617 . .
71 106 ILE N 13.29 1.36 . .
72 108 MET N 11.77 0.736 . .
73 109 LEU N 9.14 0.655 . .
74 110 ARG N 10.33 0.951 . .
75 111 ASP N 8.938 0.861 . .
76 114 TYR N 12.56 0.846 . .
77 116 TRP N 11.75 1.48 . .
78 117 GLU N 9.344 0.389 . .
79 120 ASP N 11.05 0.377 . .
80 121 PHE N 11.53 0.847 . .
81 123 VAL N 6.43 0.377 . .
82 124 SER N 20.67 2.49 . .
83 125 GLN N 13.26 0.922 . .
84 126 ASP N 14.45 0.668 . .
85 127 ARG N 13.85 1.33 . .
86 129 ALA N 10.02 1.07 . .
87 130 GLU N 12.39 1.28 . .
88 131 VAL N 10.53 0.598 . .
89 132 THR N 9.575 0.491 . .
90 133 LEU N 9.12 1.06 . .
91 134 GLU N 14.75 0.519 . .
92 136 GLN N 6.351 1.07 . .
93 140 GLY N 9.779 0.633 . .
94 141 LYS N 21.43 1.17 . .
stop_
save_