data_6762
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
The response regulator TorI belongs to a new family of atypical excisionase
;
_BMRB_accession_number 6762
_BMRB_flat_file_name bmr6762.str
_Entry_type original
_Submission_date 2005-08-04
_Accession_date 2005-08-05
_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 Elantak Latifa . .
2 Ansaldi Mireille . .
3 Guerlesquin Fran?oise . .
4 Mejean Vincent . .
5 Morelli Xavier . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 766
"13C chemical shifts" 222
"15N chemical shifts" 124
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2007-02-06 original author .
stop_
_Original_release_date 2007-02-06
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Structural and Genetic analyses reveal a key role in prophage excision for the
TorI response regulator inhibitor
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 16079126
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Elantak Latifa . .
2 Ansaldi Mireille . .
3 Guerlesquin Fran?oise . .
4 Mejean Vincent . .
5 Morelli Xavier . .
stop_
_Journal_abbreviation 'J. Biol. Chem.'
_Journal_volume 280
_Journal_issue 44
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 36802
_Page_last 36808
_Year 2005
_Details .
loop_
_Keyword
'winged helix'
'reverse turn'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_torI
_Saveframe_category molecular_system
_Mol_system_name 'Tor inhibition protein'
_Abbreviation_common torI
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Tor inhibition protein' $torI
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'all free'
loop_
_Biological_function
'prophage excisionase'
'inhibitor of the Tor sytem'
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_torI
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'prophage excisionase'
_Abbreviation_common torI
_Molecular_mass 7677
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 66
_Mol_residue_sequence
;
MQHELQPDSLVDLKFIMADT
GFGKTFIYDRIKSGDLPKAK
VIHGRARWLYRDHCEFKNKL
LSRANG
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 GLN 3 HIS 4 GLU 5 LEU
6 GLN 7 PRO 8 ASP 9 SER 10 LEU
11 VAL 12 ASP 13 LEU 14 LYS 15 PHE
16 ILE 17 MET 18 ALA 19 ASP 20 THR
21 GLY 22 PHE 23 GLY 24 LYS 25 THR
26 PHE 27 ILE 28 TYR 29 ASP 30 ARG
31 ILE 32 LYS 33 SER 34 GLY 35 ASP
36 LEU 37 PRO 38 LYS 39 ALA 40 LYS
41 VAL 42 ILE 43 HIS 44 GLY 45 ARG
46 ALA 47 ARG 48 TRP 49 LEU 50 TYR
51 ARG 52 ASP 53 HIS 54 CYS 55 GLU
56 PHE 57 LYS 58 ASN 59 LYS 60 LEU
61 LEU 62 SER 63 ARG 64 ALA 65 ASN
66 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-21
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 1Z4H "The Response Regulator Tori Belongs To A New Family Of Atypical Excisionase" 100.00 66 100.00 100.00 3.13e-41
DBJ BAE76704 "response regulator inhibitor for tor operon [Escherichia coli str. K-12 substr. W3110]" 100.00 66 100.00 100.00 3.13e-41
DBJ BAI26599 "hypothetical protein ECO26_3393 [Escherichia coli O26:H11 str. 11368]" 100.00 66 100.00 100.00 3.13e-41
DBJ BAJ44158 "response regulator inhibitor for tor operon [Escherichia coli DH1]" 100.00 66 100.00 100.00 3.13e-41
DBJ BAL39139 "response regulator inhibitor for tor operon [Escherichia coli str. K-12 substr. MDS42]" 100.00 66 100.00 100.00 3.13e-41
EMBL CAR03832 "response regulator inhibitor for tor operon [Escherichia coli S88]" 100.00 66 100.00 100.00 3.13e-41
EMBL CAS10101 "response regulator inhibitor for tor operon [Escherichia coli O127:H6 str. E2348/69]" 100.00 66 100.00 100.00 3.13e-41
EMBL CAU98520 "response regulator inhibitor for tor operon [Escherichia coli 55989]" 100.00 66 100.00 100.00 3.13e-41
EMBL CCK47653 "unnamed protein product [Escherichia coli chi7122]" 100.00 66 100.00 100.00 3.13e-41
EMBL CCQ29767 "response regulator inhibitor for tor operon [Escherichia coli]" 100.00 66 100.00 100.00 3.13e-41
GB AAK28851 "unknown [Salmonella phage HK620]" 100.00 66 100.00 100.00 3.13e-41
GB AAQ12208 "gene 18 protein [Shigella phage Sf6]" 100.00 66 100.00 100.00 3.13e-41
GB AAY17072 "TorI [Escherichia coli]" 100.00 66 100.00 100.00 3.13e-41
GB ABD18695 "response regulator inhibitor for tor operon [Escherichia coli str. K-12 substr. MG1655]" 100.00 66 100.00 100.00 3.13e-41
GB ABE08160 "hypothetical protein UTI89_C2694 [Escherichia coli UTI89]" 100.00 66 100.00 100.00 3.13e-41
REF NP_112036 "hypothetical protein HK620p03 [Enterobacteria phage HK620]" 100.00 66 100.00 100.00 3.13e-41
REF NP_958194 "gene 18 protein [Enterobacteria phage Sf6]" 100.00 66 100.00 100.00 3.13e-41
REF WP_001163427 "excisionase [Shigella dysenteriae]" 100.00 66 98.48 100.00 1.17e-40
REF WP_001163428 "MULTISPECIES: response regulator inhibitor for tor operon [Enterobacteriaceae]" 100.00 66 100.00 100.00 3.13e-41
REF WP_001163429 "excisionase [Escherichia coli]" 100.00 66 98.48 98.48 1.22e-40
SP Q1R904 "RecName: Full=Response regulator inhibitor for tor operon; Short=Tor inhibitor [Escherichia coli UTI89]" 100.00 66 100.00 100.00 3.13e-41
SP Q2EES9 "RecName: Full=Response regulator inhibitor for tor operon; Short=Tor inhibitor [Escherichia coli K-12]" 100.00 66 100.00 100.00 3.13e-41
SP Q716F7 "RecName: Full=Probable excisionase hkaC [Shigella phage Sf6]" 100.00 66 100.00 100.00 3.13e-41
SP Q9AZ38 "RecName: Full=Probable excisionase hkaC [Salmonella phage HK620]" 100.00 66 100.00 100.00 3.13e-41
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Strain
$torI 'E. coli' 562 Eubacteria . Escherichia coli BL21
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
$torI 'recombinant technology' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$torI 1.5 mM '[U-95% 13C; U-95% 15N]'
'phosphate buffer' 50 mM .
H20 90 % .
D20 10 % .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$torI 1.5 mM .
'phosphate buffer' 50 mM .
H20 90 % .
D20 10 % .
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$torI 1.5 mM '[U-95% 15N]'
'phosphate buffer' 50 mM .
H20 90 % .
D20 10 % .
stop_
save_
save_sample_4
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$torI 1.5 mM '[U-95% 13C]'
'phosphate buffer' 50 mM .
H20 90 % .
D20 10 % .
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Saveframe_category software
_Name XWINNMR
_Version 3.1
loop_
_Task
Processing
stop_
_Details Bruker
save_
save_FELIX
_Saveframe_category software
_Name FELIX
_Version 2002
loop_
_Task
'data analysis'
stop_
_Details Accelrys
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version 'ARIA 1.2'
loop_
_Task
'structure solution'
refinement
stop_
_Details Brunger/Nilges
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_15N-separated_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_Sample_label .
save_
save_3D-HNCO_2
_Saveframe_category NMR_applied_experiment
_Experiment_name 3D-HNCO
_Sample_label .
save_
save_3D-HNCA_3
_Saveframe_category NMR_applied_experiment
_Experiment_name 3D-HNCA
_Sample_label .
save_
save_CBCA(CO)NH_4
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCA(CO)NH
_Sample_label .
save_
save_HN(CO)CA_5
_Saveframe_category NMR_applied_experiment
_Experiment_name HN(CO)CA
_Sample_label .
save_
save_HCCH-TOCSY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name HCCH-TOCSY
_Sample_label .
save_
save_2D_NOESY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label .
save_
save_2D_TOCSY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_Sample_label .
save_
save_3D_13C-separated_NOESY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_Sample_label .
save_
save_HNHA_10
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name 3D-HNCO
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name 3D-HNCA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCA(CO)NH
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name HN(CO)CA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_6
_Saveframe_category NMR_applied_experiment
_Experiment_name HCCH-TOCSY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_10
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_Condition_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 5.9 0.1 pH
temperature 278 1 K
pressure 1 . atm
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
DSS H 1 'methyl protons' ppm 0.0 . direct . . . 1.000000000 $entry_citation $entry_citation
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'3D 15N-separated NOESY'
3D-HNCO
3D-HNCA
CBCA(CO)NH
HN(CO)CA
HCCH-TOCSY
'2D NOESY'
'2D TOCSY'
'3D 13C-separated NOESY'
HNHA
stop_
_Sample_conditions_label $Condition_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'Tor inhibition protein'
_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 . 3 HIS H H 8.471 0.02 .
2 . 3 HIS HA H 4.410 0.02 .
3 . 3 HIS HB2 H 2.946 0.02 .
4 . 3 HIS HB3 H 2.859 0.02 .
5 . 3 HIS CB C 29.540 0.05 .
6 . 3 HIS N N 121.938 0.05 .
7 . 4 GLU H H 8.377 0.02 .
8 . 4 GLU HA H 4.012 0.02 .
9 . 4 GLU HB2 H 2.001 0.02 .
10 . 4 GLU HG2 H 1.754 0.02 .
11 . 4 GLU HG3 H 1.754 0.02 .
12 . 4 GLU CA C 56.144 0.05 .
13 . 4 GLU CB C 29.959 0.05 .
14 . 4 GLU N N 123.250 0.05 .
15 . 5 LEU H H 7.908 0.02 .
16 . 5 LEU HA H 3.830 0.02 .
17 . 5 LEU HB2 H 0.960 0.02 .
18 . 5 LEU HB3 H 0.960 0.02 .
19 . 5 LEU HG H 0.433 0.02 .
20 . 5 LEU HD1 H 0.178 0.02 .
21 . 5 LEU HD2 H -0.064 0.02 .
22 . 5 LEU CA C 54.534 0.05 .
23 . 5 LEU CB C 41.867 0.05 .
24 . 5 LEU N N 125.188 0.05 .
25 . 6 GLN H H 8.310 0.02 .
26 . 6 GLN HA H 4.453 0.02 .
27 . 6 GLN HB2 H 1.692 0.02 .
28 . 6 GLN HB3 H 1.692 0.02 .
29 . 6 GLN HG2 H 2.182 0.02 .
30 . 6 GLN HG3 H 2.134 0.02 .
31 . 6 GLN HE21 H 7.321 0.02 .
32 . 6 GLN HE22 H 6.733 0.02 .
33 . 6 GLN CA C 53.047 0.05 .
34 . 6 GLN N N 121.938 0.05 .
35 . 7 PRO HA H 4.212 0.02 .
36 . 7 PRO HB2 H 2.214 0.02 .
37 . 7 PRO HB3 H 1.999 0.02 .
38 . 7 PRO HG2 H 1.890 0.02 .
39 . 7 PRO HG3 H 1.814 0.02 .
40 . 7 PRO HD2 H 3.707 0.02 .
41 . 7 PRO HD3 H 3.649 0.02 .
42 . 7 PRO CB C 32.178 0.05 .
43 . 8 ASP H H 7.809 0.02 .
44 . 8 ASP HA H 4.648 0.02 .
45 . 8 ASP HB2 H 2.552 0.02 .
46 . 8 ASP HB3 H 2.458 0.02 .
47 . 8 ASP CA C 52.731 0.05 .
48 . 8 ASP CB C 39.406 0.05 .
49 . 8 ASP N N 111.438 0.05 .
50 . 9 SER H H 7.889 0.02 .
51 . 9 SER HA H 4.045 0.02 .
52 . 9 SER HB2 H 3.619 0.02 .
53 . 9 SER HB3 H 3.572 0.02 .
54 . 9 SER CA C 60.330 0.05 .
55 . 9 SER CB C 63.253 0.05 .
56 . 9 SER N N 119.312 0.05 .
57 . 10 LEU H H 8.326 0.02 .
58 . 10 LEU HA H 5.011 0.02 .
59 . 10 LEU HB2 H 1.591 0.02 .
60 . 10 LEU HB3 H 1.591 0.02 .
61 . 10 LEU HG H 1.485 0.02 .
62 . 10 LEU CA C 53.300 0.05 .
63 . 10 LEU CB C 43.021 0.05 .
64 . 10 LEU N N 123.906 0.05 .
65 . 11 VAL H H 9.625 0.02 .
66 . 11 VAL HA H 4.601 0.02 .
67 . 11 VAL HB H 1.750 0.02 .
68 . 11 VAL HG1 H 0.598 0.02 .
69 . 11 VAL HG2 H 0.598 0.02 .
70 . 11 VAL CA C 58.302 0.05 .
71 . 11 VAL CB C 34.368 0.05 .
72 . 11 VAL N N 118.656 0.05 .
73 . 12 ASP H H 7.785 0.02 .
74 . 12 ASP HA H 5.280 0.02 .
75 . 12 ASP HB2 H 3.255 0.02 .
76 . 12 ASP HB3 H 3.255 0.02 .
77 . 12 ASP CA C 50.774 0.05 .
78 . 12 ASP CB C 43.060 0.05 .
79 . 12 ASP N N 121.281 0.05 .
80 . 13 LEU H H 8.981 0.02 .
81 . 13 LEU HA H 3.720 0.02 .
82 . 13 LEU HB2 H 1.724 0.02 .
83 . 13 LEU HB3 H 1.724 0.02 .
84 . 13 LEU HG H 1.804 0.02 .
85 . 13 LEU HD1 H 0.880 0.02 .
86 . 13 LEU HD2 H 0.880 0.02 .
87 . 13 LEU CA C 57.725 0.05 .
88 . 13 LEU CB C 41.742 0.05 .
89 . 13 LEU N N 121.938 0.05 .
90 . 14 LYS H H 7.814 0.02 .
91 . 14 LYS HA H 3.719 0.02 .
92 . 14 LYS HB2 H 1.750 0.02 .
93 . 14 LYS HB3 H 1.750 0.02 .
94 . 14 LYS HG2 H 1.689 0.02 .
95 . 14 LYS HG3 H 1.689 0.02 .
96 . 14 LYS HD2 H 1.572 0.02 .
97 . 14 LYS HD3 H 1.572 0.02 .
98 . 14 LYS CA C 59.726 0.05 .
99 . 14 LYS CB C 31.207 0.05 .
100 . 14 LYS N N 118.810 0.05 .
101 . 15 PHE H H 8.089 0.02 .
102 . 15 PHE HA H 3.859 0.02 .
103 . 15 PHE HB2 H 3.252 0.02 .
104 . 15 PHE HB3 H 3.122 0.02 .
105 . 15 PHE HD1 H 6.640 0.02 .
106 . 15 PHE HD2 H 6.640 0.02 .
107 . 15 PHE HE1 H 6.712 0.02 .
108 . 15 PHE HE2 H 6.712 0.02 .
109 . 15 PHE HZ H 6.940 0.02 .
110 . 15 PHE CA C 61.722 0.05 .
111 . 15 PHE CB C 39.021 0.05 .
112 . 15 PHE N N 122.906 0.05 .
113 . 16 ILE H H 7.821 0.02 .
114 . 16 ILE HA H 3.128 0.02 .
115 . 16 ILE HB H 1.481 0.02 .
116 . 16 ILE HG12 H 1.577 0.02 .
117 . 16 ILE HG13 H 1.027 0.02 .
118 . 16 ILE HG2 H 0.771 0.02 .
119 . 16 ILE HD1 H -0.227 0.02 .
120 . 16 ILE CA C 65.931 0.05 .
121 . 16 ILE CB C 37.967 0.05 .
122 . 16 ILE N N 122.594 0.05 .
123 . 17 MET H H 8.630 0.02 .
124 . 17 MET HA H 3.771 0.02 .
125 . 17 MET HB2 H 1.821 0.02 .
126 . 17 MET HB3 H 1.821 0.02 .
127 . 17 MET HG2 H 2.265 0.02 .
128 . 17 MET HG3 H 2.265 0.02 .
129 . 17 MET CA C 59.782 0.05 .
130 . 17 MET N N 121.281 0.05 .
131 . 18 ALA H H 7.874 0.02 .
132 . 18 ALA HA H 3.858 0.02 .
133 . 18 ALA HB H 1.138 0.02 .
134 . 18 ALA CA C 54.446 0.05 .
135 . 18 ALA CB C 17.563 0.05 .
136 . 18 ALA N N 123.906 0.05 .
137 . 19 ASP H H 8.184 0.02 .
138 . 19 ASP HA H 4.107 0.02 .
139 . 19 ASP HB2 H 1.984 0.02 .
140 . 19 ASP HB3 H 1.984 0.02 .
141 . 19 ASP CA C 55.882 0.05 .
142 . 19 ASP CB C 43.158 0.05 .
143 . 19 ASP N N 116.688 0.05 .
144 . 20 THR H H 7.142 0.02 .
145 . 20 THR HA H 3.831 0.02 .
146 . 20 THR HB H 3.773 0.02 .
147 . 20 THR HG2 H 0.951 0.02 .
148 . 20 THR CA C 61.409 0.05 .
149 . 20 THR CB C 70.916 0.05 .
150 . 20 THR N N 103.562 0.05 .
151 . 21 GLY H H 7.912 0.02 .
152 . 21 GLY HA2 H 3.694 0.02 .
153 . 21 GLY HA3 H 3.445 0.02 .
154 . 21 GLY CA C 45.256 0.05 .
155 . 21 GLY N N 112.096 0.05 .
156 . 22 PHE H H 7.633 0.02 .
157 . 22 PHE HA H 4.539 0.02 .
158 . 22 PHE HB2 H 3.024 0.02 .
159 . 22 PHE HB3 H 2.655 0.02 .
160 . 22 PHE HD1 H 6.561 0.02 .
161 . 22 PHE HD2 H 6.561 0.02 .
162 . 22 PHE HE1 H 6.648 0.02 .
163 . 22 PHE HE2 H 6.648 0.02 .
164 . 22 PHE HZ H 6.759 0.02 .
165 . 22 PHE CA C 54.851 0.05 .
166 . 22 PHE CB C 40.622 0.05 .
167 . 22 PHE N N 120.625 0.05 .
168 . 23 GLY H H 8.270 0.02 .
169 . 23 GLY HA2 H 4.130 0.02 .
170 . 23 GLY HA3 H 4.130 0.02 .
171 . 23 GLY CA C 43.574 0.05 .
172 . 23 GLY N N 106.847 0.05 .
173 . 24 LYS H H 8.377 0.02 .
174 . 24 LYS HA H 3.486 0.02 .
175 . 24 LYS HB2 H 1.660 0.02 .
176 . 24 LYS HB3 H 1.660 0.02 .
177 . 24 LYS HG2 H 1.557 0.02 .
178 . 24 LYS HG3 H 1.557 0.02 .
179 . 24 LYS CA C 60.636 0.05 .
180 . 24 LYS CB C 32.425 0.05 .
181 . 24 LYS N N 121.281 0.05 .
182 . 25 THR H H 8.248 0.02 .
183 . 25 THR HA H 3.642 0.02 .
184 . 25 THR HB H 3.958 0.02 .
185 . 25 THR HG2 H 1.050 0.02 .
186 . 25 THR CA C 66.268 0.05 .
187 . 25 THR CB C 67.948 0.05 .
188 . 25 THR N N 114.050 0.05 .
189 . 26 PHE H H 7.551 0.02 .
190 . 26 PHE HA H 4.003 0.02 .
191 . 26 PHE HB2 H 2.924 0.02 .
192 . 26 PHE HB3 H 2.924 0.02 .
193 . 26 PHE HD1 H 6.652 0.02 .
194 . 26 PHE HD2 H 6.652 0.02 .
195 . 26 PHE HE1 H 6.360 0.02 .
196 . 26 PHE HE2 H 6.360 0.02 .
197 . 26 PHE HZ H 6.564 0.02 .
198 . 26 PHE CA C 61.153 0.05 .
199 . 26 PHE CB C 39.093 0.05 .
200 . 26 PHE N N 123.562 0.05 .
201 . 27 ILE H H 7.837 0.02 .
202 . 27 ILE HA H 3.075 0.02 .
203 . 27 ILE HB H 1.641 0.02 .
204 . 27 ILE HG12 H 1.080 0.02 .
205 . 27 ILE HG13 H 1.080 0.02 .
206 . 27 ILE HG2 H 0.101 0.02 .
207 . 27 ILE HD1 H 0.574 0.02 .
208 . 27 ILE CA C 65.027 0.05 .
209 . 27 ILE CB C 36.265 0.05 .
210 . 27 ILE N N 120.125 0.05 .
211 . 28 TYR H H 8.449 0.02 .
212 . 28 TYR HA H 4.013 0.02 .
213 . 28 TYR HB2 H 2.945 0.02 .
214 . 28 TYR HB3 H 2.856 0.02 .
215 . 28 TYR HD1 H 6.992 0.02 .
216 . 28 TYR HD2 H 6.992 0.02 .
217 . 28 TYR HE1 H 6.643 0.02 .
218 . 28 TYR HE2 H 6.643 0.02 .
219 . 28 TYR CA C 61.222 0.05 .
220 . 28 TYR CB C 36.090 0.05 .
221 . 28 TYR N N 119.312 0.05 .
222 . 29 ASP HB3 H 2.270 0.02 .
223 . 29 ASP H H 8.356 0.02 .
224 . 29 ASP HA H 4.235 0.02 .
225 . 29 ASP HB2 H 2.612 0.02 .
226 . 29 ASP CA C 57.270 0.05 .
227 . 29 ASP CB C 39.541 0.05 .
228 . 29 ASP N N 125.210 0.05 .
229 . 30 ARG H H 7.793 0.02 .
230 . 30 ARG HA H 4.152 0.02 .
231 . 30 ARG HB2 H 1.820 0.02 .
232 . 30 ARG HB3 H 1.820 0.02 .
233 . 30 ARG HG2 H 1.495 0.02 .
234 . 30 ARG HG3 H 1.495 0.02 .
235 . 30 ARG HD2 H 2.792 0.02 .
236 . 30 ARG HD3 H 2.792 0.02 .
237 . 30 ARG HE H 6.637 0.02 .
238 . 30 ARG CA C 56.452 0.05 .
239 . 30 ARG CB C 29.640 0.05 .
240 . 30 ARG N N 121.938 0.05 .
241 . 31 ILE H H 7.909 0.02 .
242 . 31 ILE HA H 4.236 0.02 .
243 . 31 ILE HB H 1.307 0.02 .
244 . 31 ILE HG12 H 0.209 0.02 .
245 . 31 ILE HG13 H -0.630 0.02 .
246 . 31 ILE HG2 H -0.037 0.02 .
247 . 31 ILE HD1 H 0.660 0.02 .
248 . 31 ILE CA C 63.884 0.05 .
249 . 31 ILE CB C 38.103 0.05 .
250 . 31 ILE N N 124.562 0.05 .
251 . 32 LYS H H 7.625 0.02 .
252 . 32 LYS HA H 3.807 0.02 .
253 . 32 LYS HB2 H 1.810 0.02 .
254 . 32 LYS HB3 H 1.757 0.02 .
255 . 32 LYS HG2 H 1.362 0.02 .
256 . 32 LYS HG3 H 1.221 0.02 .
257 . 32 LYS HD2 H 1.494 0.02 .
258 . 32 LYS HD3 H 1.494 0.02 .
259 . 32 LYS CA C 59.454 0.05 .
260 . 32 LYS CB C 31.431 0.05 .
261 . 32 LYS N N 123.906 0.05 .
262 . 33 SER H H 7.574 0.02 .
263 . 33 SER HA H 4.127 0.02 .
264 . 33 SER HB2 H 3.770 0.02 .
265 . 33 SER HB3 H 3.597 0.02 .
266 . 33 SER CA C 59.210 0.05 .
267 . 33 SER CB C 63.603 0.05 .
268 . 33 SER N N 112.094 0.05 .
269 . 34 GLY H H 7.439 0.02 .
270 . 34 GLY HA2 H 3.994 0.02 .
271 . 34 GLY HA3 H 3.994 0.02 .
272 . 34 GLY CA C 45.083 0.05 .
273 . 34 GLY N N 110.128 0.05 .
274 . 35 ASP H H 8.040 0.02 .
275 . 35 ASP HA H 4.240 0.02 .
276 . 35 ASP HB2 H 2.604 0.02 .
277 . 35 ASP HB3 H 2.252 0.02 .
278 . 35 ASP CA C 56.025 0.05 .
279 . 35 ASP CB C 51.091 0.05 .
280 . 35 ASP N N 121.281 0.05 .
281 . 36 LEU H H 6.743 0.02 .
282 . 36 LEU HA H 4.439 0.02 .
283 . 36 LEU HB2 H 1.344 0.02 .
284 . 36 LEU HB3 H 1.344 0.02 .
285 . 36 LEU HG H 0.622 0.02 .
286 . 36 LEU HD1 H -0.046 0.02 .
287 . 36 LEU HD2 H -0.046 0.02 .
288 . 36 LEU N N 122.594 0.05 .
289 . 37 PRO HA H 4.193 0.02 .
290 . 37 PRO HB2 H 1.671 0.02 .
291 . 37 PRO HB3 H 1.671 0.02 .
292 . 37 PRO HG2 H 1.923 0.02 .
293 . 37 PRO HG3 H 1.923 0.02 .
294 . 37 PRO HD2 H 3.848 0.02 .
295 . 37 PRO HD3 H 3.848 0.02 .
296 . 37 PRO CB C 32.685 0.05 .
297 . 38 LYS HD2 H 2.750 0.02 .
298 . 38 LYS H H 7.843 0.02 .
299 . 38 LYS HA H 3.882 0.02 .
300 . 38 LYS HB2 H 1.533 0.02 .
301 . 38 LYS HB3 H 1.533 0.02 .
302 . 38 LYS HG2 H 1.286 0.02 .
303 . 38 LYS HG3 H 1.286 0.02 .
304 . 38 LYS HD3 H 1.420 0.02 .
305 . 38 LYS CA C 56.675 0.05 .
306 . 38 LYS CB C 32.518 0.05 .
307 . 38 LYS N N 118.001 0.05 .
308 . 39 ALA H H 8.208 0.02 .
309 . 39 ALA HA H 2.428 0.02 .
310 . 39 ALA HB H 0.144 0.02 .
311 . 39 ALA CA C 52.026 0.05 .
312 . 39 ALA CB C 18.763 0.05 .
313 . 39 ALA N N 125.700 0.05 .
314 . 40 LYS H H 7.949 0.02 .
315 . 40 LYS HA H 4.018 0.02 .
316 . 40 LYS HB2 H 1.308 0.02 .
317 . 40 LYS HB3 H 1.308 0.02 .
318 . 40 LYS HG2 H 1.050 0.02 .
319 . 40 LYS HG3 H 1.050 0.02 .
320 . 40 LYS HD2 H 1.211 0.02 .
321 . 40 LYS HD3 H 1.211 0.02 .
322 . 40 LYS CA C 54.769 0.05 .
323 . 40 LYS CB C 33.229 0.05 .
324 . 40 LYS N N 122.250 0.05 .
325 . 41 VAL H H 8.358 0.02 .
326 . 41 VAL HA H 3.908 0.02 .
327 . 41 VAL HB H 1.592 0.02 .
328 . 41 VAL HG1 H 0.442 0.02 .
329 . 41 VAL HG2 H 0.353 0.02 .
330 . 41 VAL CA C 62.249 0.05 .
331 . 41 VAL CB C 30.231 0.05 .
332 . 41 VAL N N 125.531 0.05 .
333 . 42 ILE H H 8.392 0.02 .
334 . 42 ILE HA H 3.913 0.02 .
335 . 42 ILE HB H 1.302 0.02 .
336 . 42 ILE HG12 H 0.965 0.02 .
337 . 42 ILE HG13 H 0.965 0.02 .
338 . 42 ILE HG2 H 0.440 0.02 .
339 . 42 ILE HD1 H 0.695 0.02 .
340 . 42 ILE CA C 59.334 0.05 .
341 . 42 ILE CB C 39.504 0.05 .
342 . 42 ILE N N 131.125 0.05 .
343 . 43 HIS H H 9.561 0.02 .
344 . 43 HIS HA H 4.734 0.02 .
345 . 43 HIS HB2 H 2.965 0.02 .
346 . 43 HIS HB3 H 2.965 0.02 .
347 . 43 HIS CA C 55.932 0.05 .
348 . 43 HIS CB C 27.190 0.05 .
349 . 43 HIS N N 129.811 0.05 .
350 . 44 GLY H H 8.284 0.02 .
351 . 44 GLY HA2 H 3.884 0.02 .
352 . 44 GLY HA3 H 3.228 0.02 .
353 . 44 GLY CA C 45.266 0.05 .
354 . 44 GLY N N 103.567 0.05 .
355 . 45 ARG H H 7.414 0.02 .
356 . 45 ARG HA H 4.483 0.02 .
357 . 45 ARG HB2 H 1.584 0.02 .
358 . 45 ARG HB3 H 1.584 0.02 .
359 . 45 ARG HG2 H 1.424 0.02 .
360 . 45 ARG HG3 H 1.424 0.02 .
361 . 45 ARG HD2 H 3.229 0.02 .
362 . 45 ARG HD3 H 3.229 0.02 .
363 . 45 ARG CA C 53.953 0.05 .
364 . 45 ARG CB C 31.994 0.05 .
365 . 45 ARG N N 121.281 0.05 .
366 . 46 ALA H H 8.527 0.02 .
367 . 46 ALA HA H 3.952 0.02 .
368 . 46 ALA HB H 0.862 0.02 .
369 . 46 ALA CA C 52.040 0.05 .
370 . 46 ALA CB C 18.333 0.05 .
371 . 46 ALA N N 127.844 0.05 .
372 . 47 ARG H H 8.530 0.02 .
373 . 47 ARG HA H 4.975 0.02 .
374 . 47 ARG HB2 H 1.328 0.02 .
375 . 47 ARG HB3 H 1.328 0.02 .
376 . 47 ARG HG2 H 1.525 0.02 .
377 . 47 ARG HG3 H 1.525 0.02 .
378 . 47 ARG CA C 53.146 0.05 .
379 . 47 ARG CB C 35.631 0.05 .
380 . 47 ARG N N 125.219 0.05 .
381 . 48 TRP H H 9.057 0.02 .
382 . 48 TRP HA H 4.494 0.02 .
383 . 48 TRP HB2 H 2.601 0.02 .
384 . 48 TRP HB3 H 3.054 0.02 .
385 . 48 TRP HD1 H 6.702 0.02 .
386 . 48 TRP HE1 H 9.455 0.02 .
387 . 48 TRP CA C 57.823 0.05 .
388 . 48 TRP CB C 33.154 0.05 .
389 . 48 TRP N N 122.594 0.05 .
390 . 49 LEU H H 9.824 0.02 .
391 . 49 LEU HA H 4.592 0.02 .
392 . 49 LEU HB2 H 1.736 0.02 .
393 . 49 LEU HB3 H 1.535 0.02 .
394 . 49 LEU HG H 1.460 0.02 .
395 . 49 LEU HD1 H 0.760 0.02 .
396 . 49 LEU HD2 H 0.677 0.02 .
397 . 49 LEU CA C 54.528 0.05 .
398 . 49 LEU CB C 42.105 0.05 .
399 . 49 LEU N N 123.250 0.05 .
400 . 50 TYR H H 9.555 0.02 .
401 . 50 TYR HA H 4.088 0.02 .
402 . 50 TYR HB2 H 3.195 0.02 .
403 . 50 TYR HB3 H 3.195 0.02 .
404 . 50 TYR HD1 H 6.570 0.02 .
405 . 50 TYR HD2 H 6.570 0.02 .
406 . 50 TYR HE1 H 6.942 0.02 .
407 . 50 TYR HE2 H 6.942 0.02 .
408 . 50 TYR CA C 61.577 0.05 .
409 . 50 TYR CB C 36.571 0.05 .
410 . 50 TYR N N 127.843 0.05 .
411 . 51 ARG H H 9.402 0.02 .
412 . 51 ARG HA H 3.831 0.02 .
413 . 51 ARG HB2 H 1.813 0.02 .
414 . 51 ARG HB3 H 1.522 0.02 .
415 . 51 ARG HG2 H 1.450 0.02 .
416 . 51 ARG HG3 H 1.395 0.02 .
417 . 51 ARG HD2 H 2.973 0.02 .
418 . 51 ARG HD3 H 2.920 0.02 .
419 . 51 ARG HE H 7.125 0.02 .
420 . 51 ARG CA C 59.121 0.05 .
421 . 51 ARG CB C 29.399 0.05 .
422 . 51 ARG N N 118.656 0.05 .
423 . 52 ASP H H 6.886 0.02 .
424 . 52 ASP HA H 4.374 0.02 .
425 . 52 ASP HB2 H 2.939 0.02 .
426 . 52 ASP HB3 H 2.294 0.02 .
427 . 52 ASP CB C 39.841 0.05 .
428 . 52 ASP N N 121.625 0.05 .
429 . 53 HIS H H 7.897 0.02 .
430 . 53 HIS HA H 4.167 0.02 .
431 . 53 HIS HB2 H 3.242 0.02 .
432 . 53 HIS HB3 H 3.242 0.02 .
433 . 53 HIS HD2 H 6.795 0.02 .
434 . 53 HIS HE1 H 7.363 0.02 .
435 . 53 HIS CA C 60.375 0.05 .
436 . 53 HIS CB C 31.108 0.05 .
437 . 53 HIS N N 124.550 0.05 .
438 . 54 CYS H H 8.288 0.02 .
439 . 54 CYS HA H 3.371 0.02 .
440 . 54 CYS HB2 H 2.599 0.02 .
441 . 54 CYS HB3 H 2.599 0.02 .
442 . 54 CYS CA C 59.081 0.05 .
443 . 54 CYS N N 117.344 0.05 .
444 . 55 GLU H H 7.439 0.02 .
445 . 55 GLU HA H 3.880 0.02 .
446 . 55 GLU HB2 H 1.934 0.02 .
447 . 55 GLU HB3 H 1.934 0.02 .
448 . 55 GLU HG2 H 2.197 0.02 .
449 . 55 GLU HG3 H 2.146 0.02 .
450 . 55 GLU CA C 59.081 0.05 .
451 . 55 GLU CB C 28.465 0.05 .
452 . 55 GLU N N 121.281 0.05 .
453 . 56 PHE H H 7.729 0.02 .
454 . 56 PHE HA H 4.300 0.02 .
455 . 56 PHE HB2 H 3.192 0.02 .
456 . 56 PHE HB3 H 3.192 0.02 .
457 . 56 PHE HD1 H 7.009 0.02 .
458 . 56 PHE HD2 H 7.009 0.02 .
459 . 56 PHE HE1 H 6.760 0.02 .
460 . 56 PHE HE2 H 6.760 0.02 .
461 . 56 PHE HZ H 6.693 0.02 .
462 . 56 PHE N N 123.906 0.05 .
463 . 57 LYS H H 8.102 0.02 .
464 . 57 LYS HA H 3.039 0.02 .
465 . 57 LYS HB2 H 1.255 0.02 .
466 . 57 LYS HB3 H 1.255 0.02 .
467 . 57 LYS HG2 H 0.818 0.02 .
468 . 57 LYS HG3 H 0.818 0.02 .
469 . 57 LYS HD2 H 1.139 0.02 .
470 . 57 LYS HD3 H 1.139 0.02 .
471 . 57 LYS HE2 H 2.608 0.02 .
472 . 57 LYS HE3 H 2.608 0.02 .
473 . 57 LYS CA C 59.827 0.05 .
474 . 57 LYS CB C 31.564 0.05 .
475 . 57 LYS N N 119.790 0.05 .
476 . 58 ASN H H 7.685 0.02 .
477 . 58 ASN HA H 4.152 0.02 .
478 . 58 ASN HB2 H 2.605 0.02 .
479 . 58 ASN HB3 H 2.545 0.02 .
480 . 58 ASN HD21 H 7.390 0.02 .
481 . 58 ASN HD22 H 6.649 0.02 .
482 . 58 ASN CA C 55.622 0.05 .
483 . 58 ASN CB C 37.779 0.05 .
484 . 58 ASN N N 118.001 0.05 .
485 . 59 LYS H H 7.978 0.02 .
486 . 59 LYS HA H 3.808 0.02 .
487 . 59 LYS HB2 H 1.863 0.02 .
488 . 59 LYS HB3 H 1.863 0.02 .
489 . 59 LYS HG2 H 1.414 0.02 .
490 . 59 LYS HG3 H 1.414 0.02 .
491 . 59 LYS HD2 H 1.644 0.02 .
492 . 59 LYS HD3 H 1.644 0.02 .
493 . 59 LYS HE2 H 3.038 0.02 .
494 . 59 LYS HE3 H 3.038 0.02 .
495 . 59 LYS HZ H 7.009 0.02 .
496 . 59 LYS CA C 59.011 0.05 .
497 . 59 LYS CB C 32.192 0.05 .
498 . 59 LYS N N 123.250 0.05 .
499 . 60 LEU H H 7.474 0.02 .
500 . 60 LEU HA H 3.805 0.02 .
501 . 60 LEU HB2 H 1.412 0.02 .
502 . 60 LEU HB3 H 1.412 0.02 .
503 . 60 LEU HG H 1.286 0.02 .
504 . 60 LEU HD1 H 0.491 0.02 .
505 . 60 LEU HD2 H 0.373 0.02 .
506 . 60 LEU CA C 56.413 0.05 .
507 . 60 LEU N N 120.625 0.05 .
508 . 61 LEU H H 7.687 0.02 .
509 . 61 LEU HA H 4.010 0.02 .
510 . 61 LEU HB2 H 1.534 0.02 .
511 . 61 LEU HB3 H 1.468 0.02 .
512 . 61 LEU HG H 1.356 0.02 .
513 . 61 LEU HD1 H 0.613 0.02 .
514 . 61 LEU HD2 H 0.613 0.02 .
515 . 61 LEU CA C 56.222 0.05 .
516 . 61 LEU CB C 41.580 0.05 .
517 . 61 LEU N N 121.281 0.05 .
518 . 62 SER H H 7.671 0.02 .
519 . 62 SER HA H 4.096 0.02 .
520 . 62 SER HB2 H 3.703 0.02 .
521 . 62 SER HB3 H 3.703 0.02 .
522 . 62 SER CA C 59.425 0.05 .
523 . 62 SER CB C 63.070 0.05 .
524 . 62 SER N N 115.719 0.05 .
525 . 63 ARG H H 7.638 0.02 .
526 . 63 ARG HA H 4.106 0.02 .
527 . 63 ARG HB2 H 1.675 0.02 .
528 . 63 ARG HB3 H 1.553 0.02 .
529 . 63 ARG HG2 H 1.467 0.02 .
530 . 63 ARG HG3 H 1.417 0.02 .
531 . 63 ARG HD2 H 2.950 0.02 .
532 . 63 ARG HD3 H 2.878 0.02 .
533 . 63 ARG HE H 7.041 0.02 .
534 . 63 ARG CA C 55.966 0.05 .
535 . 63 ARG CB C 30.171 0.05 .
536 . 63 ARG N N 123.250 0.05 .
537 . 64 ALA H H 7.850 0.02 .
538 . 64 ALA HA H 4.018 0.02 .
539 . 64 ALA HB H 1.171 0.02 .
540 . 64 ALA CA C 52.766 0.05 .
541 . 64 ALA CB C 18.780 0.05 .
542 . 64 ALA N N 125.531 0.05 .
543 . 65 ASN H H 8.142 0.02 .
544 . 65 ASN HA H 4.500 0.02 .
545 . 65 ASN HB2 H 2.626 0.02 .
546 . 65 ASN HB3 H 2.491 0.02 .
547 . 65 ASN CA C 52.884 0.05 .
548 . 65 ASN CB C 39.052 0.05 .
549 . 65 ASN N N 118.650 0.05 .
550 . 65 ASN HD21 H 7.452 0.02 .
551 . 65 ASN HD22 H 6.733 0.02 .
552 . 66 GLY H H 7.703 0.02 .
553 . 66 GLY HA2 H 3.516 0.02 .
554 . 66 GLY HA3 H 3.516 0.02 .
555 . 66 GLY CA C 45.919 0.05 .
556 . 66 GLY N N 116.360 0.05 .
stop_
save_
save_chemical_shift_set_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_2
stop_
_Sample_conditions_label $Condition_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'Tor inhibition protein'
_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 . 3 HIS H H 8.471 0.02 .
2 . 3 HIS HA H 4.410 0.02 .
3 . 3 HIS HB2 H 2.946 0.02 .
4 . 3 HIS HB3 H 2.859 0.02 .
5 . 3 HIS CB C 29.540 0.05 .
6 . 3 HIS N N 121.938 0.05 .
7 . 4 GLU H H 8.377 0.02 .
8 . 4 GLU HA H 4.012 0.02 .
9 . 4 GLU HB2 H 2.001 0.02 .
10 . 4 GLU HG2 H 1.754 0.02 .
11 . 4 GLU HG3 H 1.754 0.02 .
12 . 4 GLU CA C 56.144 0.05 .
13 . 4 GLU CB C 29.959 0.05 .
14 . 4 GLU N N 123.250 0.05 .
15 . 5 LEU H H 7.908 0.02 .
16 . 5 LEU HA H 3.830 0.02 .
17 . 5 LEU HB2 H 0.960 0.02 .
18 . 5 LEU HB3 H 0.960 0.02 .
19 . 5 LEU HG H 0.433 0.02 .
20 . 5 LEU HD1 H 0.178 0.02 .
21 . 5 LEU HD2 H -0.064 0.02 .
22 . 5 LEU CA C 54.534 0.05 .
23 . 5 LEU CB C 41.867 0.05 .
24 . 5 LEU N N 127.188 0.05 .
25 . 6 GLN H H 8.310 0.02 .
26 . 6 GLN HA H 4.453 0.02 .
27 . 6 GLN HB2 H 1.692 0.02 .
28 . 6 GLN HB3 H 1.692 0.02 .
29 . 6 GLN HG2 H 2.182 0.02 .
30 . 6 GLN HG3 H 2.134 0.02 .
31 . 6 GLN HE21 H 7.321 0.02 .
32 . 6 GLN HE22 H 6.733 0.02 .
33 . 6 GLN CA C 53.047 0.05 .
34 . 6 GLN N N 121.938 0.05 .
35 . 7 PRO HA H 4.212 0.02 .
36 . 7 PRO HB2 H 2.214 0.02 .
37 . 7 PRO HB3 H 1.999 0.02 .
38 . 7 PRO HG2 H 1.890 0.02 .
39 . 7 PRO HG3 H 1.814 0.02 .
40 . 7 PRO HD2 H 3.707 0.02 .
41 . 7 PRO HD3 H 3.649 0.02 .
42 . 7 PRO CB C 32.178 0.05 .
43 . 8 ASP H H 7.809 0.02 .
44 . 8 ASP HA H 4.648 0.02 .
45 . 8 ASP HB2 H 2.552 0.02 .
46 . 8 ASP HB3 H 2.458 0.02 .
47 . 8 ASP CA C 52.731 0.05 .
48 . 8 ASP CB C 39.406 0.05 .
49 . 8 ASP N N 111.438 0.05 .
50 . 9 SER H H 7.889 0.02 .
51 . 9 SER HA H 4.045 0.02 .
52 . 9 SER HB2 H 3.619 0.02 .
53 . 9 SER HB3 H 3.571 0.02 .
54 . 9 SER CA C 60.330 0.05 .
55 . 9 SER CB C 63.253 0.05 .
56 . 9 SER N N 119.312 0.05 .
57 . 10 LEU H H 8.326 0.02 .
58 . 10 LEU HA H 5.011 0.02 .
59 . 10 LEU HB2 H 1.591 0.02 .
60 . 10 LEU HB3 H 1.591 0.02 .
61 . 10 LEU HG H 1.485 0.02 .
62 . 10 LEU CA C 53.300 0.05 .
63 . 10 LEU CB C 43.021 0.05 .
64 . 10 LEU N N 123.906 0.05 .
65 . 11 VAL H H 9.625 0.02 .
66 . 11 VAL HA H 4.601 0.02 .
67 . 11 VAL HB H 1.750 0.02 .
68 . 11 VAL HG1 H 0.598 0.02 .
69 . 11 VAL HG2 H 0.598 0.02 .
70 . 11 VAL CA C 58.302 0.05 .
71 . 11 VAL CB C 34.368 0.05 .
72 . 11 VAL N N 118.656 0.05 .
73 . 12 ASP H H 7.785 0.02 .
74 . 12 ASP HA H 5.280 0.02 .
75 . 12 ASP HB2 H 3.255 0.02 .
76 . 12 ASP HB3 H 3.255 0.02 .
77 . 12 ASP CA C 50.774 0.05 .
78 . 12 ASP CB C 43.060 0.05 .
79 . 12 ASP N N 121.281 0.05 .
80 . 13 LEU H H 8.981 0.02 .
81 . 13 LEU HA H 3.720 0.02 .
82 . 13 LEU HB2 H 1.724 0.02 .
83 . 13 LEU HB3 H 1.724 0.02 .
84 . 13 LEU HG H 1.804 0.02 .
85 . 13 LEU HD1 H 0.880 0.02 .
86 . 13 LEU HD2 H 0.880 0.02 .
87 . 13 LEU CA C 57.725 0.05 .
88 . 13 LEU CB C 41.742 0.05 .
89 . 13 LEU N N 121.938 0.05 .
90 . 14 LYS H H 7.814 0.02 .
91 . 14 LYS HA H 3.719 0.02 .
92 . 14 LYS HB2 H 1.750 0.02 .
93 . 14 LYS HB3 H 1.750 0.02 .
94 . 14 LYS HG2 H 1.689 0.02 .
95 . 14 LYS HG3 H 1.689 0.02 .
96 . 14 LYS HD2 H 1.572 0.02 .
97 . 14 LYS HD3 H 1.572 0.02 .
98 . 14 LYS CA C 59.726 0.05 .
99 . 14 LYS CB C 31.207 0.05 .
100 . 14 LYS N N 117.344 0.05 .
101 . 15 PHE H H 8.089 0.02 .
102 . 15 PHE HA H 3.859 0.02 .
103 . 15 PHE HB2 H 3.252 0.02 .
104 . 15 PHE HB3 H 3.122 0.02 .
105 . 15 PHE HD1 H 6.640 0.02 .
106 . 15 PHE HD2 H 6.640 0.02 .
107 . 15 PHE HE1 H 6.712 0.02 .
108 . 15 PHE HE2 H 6.712 0.02 .
109 . 15 PHE HZ H 6.940 0.02 .
110 . 15 PHE CA C 61.722 0.05 .
111 . 15 PHE CB C 39.021 0.05 .
112 . 15 PHE N N 123.906 0.05 .
113 . 16 ILE H H 7.821 0.02 .
114 . 16 ILE HA H 3.128 0.02 .
115 . 16 ILE HB H 1.481 0.02 .
116 . 16 ILE HG12 H 1.577 0.02 .
117 . 16 ILE HG13 H 1.027 0.02 .
118 . 16 ILE HG2 H 0.771 0.02 .
119 . 16 ILE HD1 H -0.227 0.02 .
120 . 16 ILE CA C 65.931 0.05 .
121 . 16 ILE CB C 37.967 0.05 .
122 . 16 ILE N N 122.594 0.05 .
123 . 17 MET H H 8.630 0.02 .
124 . 17 MET HA H 3.771 0.02 .
125 . 17 MET HB2 H 1.821 0.02 .
126 . 17 MET HB3 H 1.821 0.02 .
127 . 17 MET HG2 H 2.265 0.02 .
128 . 17 MET HG3 H 2.265 0.02 .
129 . 17 MET CA C 59.782 0.05 .
130 . 17 MET N N 121.281 0.05 .
131 . 18 ALA H H 7.874 0.02 .
132 . 18 ALA HA H 3.858 0.02 .
133 . 18 ALA HB H 1.138 0.02 .
134 . 18 ALA CA C 54.446 0.05 .
135 . 18 ALA CB C 17.563 0.05 .
136 . 18 ALA N N 123.906 0.05 .
137 . 19 ASP H H 8.184 0.02 .
138 . 19 ASP HA H 4.107 0.02 .
139 . 19 ASP HB2 H 1.984 0.02 .
140 . 19 ASP HB3 H 1.984 0.02 .
141 . 19 ASP CA C 55.882 0.05 .
142 . 19 ASP CB C 43.158 0.05 .
143 . 19 ASP N N 116.688 0.05 .
144 . 20 THR H H 7.142 0.02 .
145 . 20 THR HA H 3.831 0.02 .
146 . 20 THR HB H 3.773 0.02 .
147 . 20 THR HG2 H 0.951 0.02 .
148 . 20 THR CA C 61.409 0.05 .
149 . 20 THR CB C 70.916 0.05 .
150 . 20 THR N N 103.562 0.05 .
151 . 21 GLY H H 7.912 0.02 .
152 . 21 GLY HA2 H 3.694 0.02 .
153 . 21 GLY HA3 H 3.445 0.02 .
154 . 21 GLY CA C 45.256 0.05 .
155 . 21 GLY N N 112.096 0.05 .
156 . 22 PHE H H 7.633 0.02 .
157 . 22 PHE HA H 4.539 0.02 .
158 . 22 PHE HB2 H 3.024 0.02 .
159 . 22 PHE HB3 H 2.655 0.02 .
160 . 22 PHE HD1 H 6.561 0.02 .
161 . 22 PHE HD2 H 6.561 0.02 .
162 . 22 PHE HE1 H 6.648 0.02 .
163 . 22 PHE HE2 H 6.648 0.02 .
164 . 22 PHE HZ H 6.759 0.02 .
165 . 22 PHE CA C 54.851 0.05 .
166 . 22 PHE CB C 40.622 0.05 .
167 . 22 PHE N N 120.625 0.05 .
168 . 23 GLY H H 8.270 0.02 .
169 . 23 GLY HA2 H 4.130 0.02 .
170 . 23 GLY HA3 H 4.130 0.02 .
171 . 23 GLY CA C 43.574 0.05 .
172 . 23 GLY N N 106.847 0.05 .
173 . 24 LYS H H 8.377 0.02 .
174 . 24 LYS HA H 3.486 0.02 .
175 . 24 LYS HB2 H 1.660 0.02 .
176 . 24 LYS HB3 H 1.660 0.02 .
177 . 24 LYS HG2 H 1.557 0.02 .
178 . 24 LYS HG3 H 1.557 0.02 .
179 . 24 LYS CA C 60.636 0.05 .
180 . 24 LYS CB C 32.425 0.05 .
181 . 24 LYS N N 121.281 0.05 .
182 . 25 THR H H 8.248 0.02 .
183 . 25 THR HA H 3.642 0.02 .
184 . 25 THR HB H 3.958 0.02 .
185 . 25 THR HG2 H 1.050 0.02 .
186 . 25 THR CA C 66.268 0.05 .
187 . 25 THR CB C 67.948 0.05 .
188 . 25 THR N N 114.719 0.05 .
189 . 26 PHE H H 7.551 0.02 .
190 . 26 PHE HA H 4.003 0.02 .
191 . 26 PHE HB2 H 2.924 0.02 .
192 . 26 PHE HB3 H 2.924 0.02 .
193 . 26 PHE HD1 H 6.652 0.02 .
194 . 26 PHE HD2 H 6.652 0.02 .
195 . 26 PHE HE1 H 6.360 0.02 .
196 . 26 PHE HE2 H 6.360 0.02 .
197 . 26 PHE HZ H 6.564 0.02 .
198 . 26 PHE CA C 61.153 0.05 .
199 . 26 PHE CB C 39.093 0.05 .
200 . 26 PHE N N 124.562 0.05 .
201 . 27 ILE H H 7.837 0.02 .
202 . 27 ILE HA H 3.075 0.02 .
203 . 27 ILE HB H 1.641 0.02 .
204 . 27 ILE HG12 H 1.080 0.02 .
205 . 27 ILE HG13 H 1.080 0.02 .
206 . 27 ILE HG2 H 0.101 0.02 .
207 . 27 ILE HD1 H 0.574 0.02 .
208 . 27 ILE CA C 65.027 0.05 .
209 . 27 ILE CB C 36.265 0.05 .
210 . 27 ILE N N 120.625 0.05 .
211 . 28 TYR H H 8.449 0.02 .
212 . 28 TYR HA H 4.013 0.02 .
213 . 28 TYR HB2 H 2.945 0.02 .
214 . 28 TYR HB3 H 2.856 0.02 .
215 . 28 TYR HD1 H 6.992 0.02 .
216 . 28 TYR HD2 H 6.992 0.02 .
217 . 28 TYR HE1 H 6.643 0.02 .
218 . 28 TYR HE2 H 6.643 0.02 .
219 . 28 TYR CA C 61.222 0.05 .
220 . 28 TYR CB C 36.090 0.05 .
221 . 28 TYR N N 119.312 0.05 .
222 . 29 ASP HB3 H 2.270 0.02 .
223 . 29 ASP H H 8.356 0.02 .
224 . 29 ASP HA H 4.235 0.02 .
225 . 29 ASP HB2 H 2.612 0.02 .
226 . 29 ASP CA C 57.270 0.05 .
227 . 29 ASP CB C 39.541 0.05 .
228 . 29 ASP N N 123.906 0.05 .
229 . 30 ARG H H 7.793 0.02 .
230 . 30 ARG HA H 4.152 0.02 .
231 . 30 ARG HB2 H 1.820 0.02 .
232 . 30 ARG HB3 H 1.820 0.02 .
233 . 30 ARG HG2 H 1.495 0.02 .
234 . 30 ARG HG3 H 1.495 0.02 .
235 . 30 ARG HD2 H 2.792 0.02 .
236 . 30 ARG HD3 H 2.792 0.02 .
237 . 30 ARG HE H 6.637 0.02 .
238 . 30 ARG CA C 56.452 0.05 .
239 . 30 ARG CB C 29.640 0.05 .
240 . 30 ARG N N 121.938 0.05 .
241 . 31 ILE H H 7.909 0.02 .
242 . 31 ILE HA H 4.236 0.02 .
243 . 31 ILE HB H 1.307 0.02 .
244 . 31 ILE HG12 H 0.209 0.02 .
245 . 31 ILE HG13 H -0.630 0.02 .
246 . 31 ILE HG2 H -0.037 0.02 .
247 . 31 ILE HD1 H 0.660 0.02 .
248 . 31 ILE CA C 63.884 0.05 .
249 . 31 ILE CB C 38.103 0.05 .
250 . 31 ILE N N 124.562 0.05 .
251 . 32 LYS H H 7.625 0.02 .
252 . 32 LYS HA H 3.807 0.02 .
253 . 32 LYS HB2 H 1.810 0.02 .
254 . 32 LYS HB3 H 1.757 0.02 .
255 . 32 LYS HG2 H 1.362 0.02 .
256 . 32 LYS HG3 H 1.221 0.02 .
257 . 32 LYS HD2 H 1.494 0.02 .
258 . 32 LYS HD3 H 1.494 0.02 .
259 . 32 LYS CA C 59.454 0.05 .
260 . 32 LYS CB C 31.431 0.05 .
261 . 32 LYS N N 123.906 0.05 .
262 . 33 SER H H 7.574 0.02 .
263 . 33 SER HA H 4.127 0.02 .
264 . 33 SER HB2 H 3.770 0.02 .
265 . 33 SER HB3 H 3.597 0.02 .
266 . 33 SER CA C 59.210 0.05 .
267 . 33 SER CB C 63.603 0.05 .
268 . 33 SER N N 112.094 0.05 .
269 . 34 GLY H H 7.439 0.02 .
270 . 34 GLY HA2 H 3.994 0.02 .
271 . 34 GLY HA3 H 3.994 0.02 .
272 . 34 GLY CA C 45.083 0.05 .
273 . 34 GLY N N 110.128 0.05 .
274 . 35 ASP H H 8.040 0.02 .
275 . 35 ASP HA H 4.240 0.02 .
276 . 35 ASP HB2 H 2.604 0.02 .
277 . 35 ASP HB3 H 2.252 0.02 .
278 . 35 ASP CA C 56.025 0.05 .
279 . 35 ASP CB C 51.091 0.05 .
280 . 35 ASP N N 121.281 0.05 .
281 . 36 LEU H H 6.743 0.02 .
282 . 36 LEU HA H 4.439 0.02 .
283 . 36 LEU HB2 H 1.344 0.02 .
284 . 36 LEU HB3 H 1.344 0.02 .
285 . 36 LEU HG H 0.622 0.02 .
286 . 36 LEU HD1 H -0.046 0.02 .
287 . 36 LEU HD2 H -0.046 0.02 .
288 . 36 LEU N N 122.594 0.05 .
289 . 37 PRO HA H 4.193 0.02 .
290 . 37 PRO HB2 H 1.671 0.02 .
291 . 37 PRO HB3 H 1.671 0.02 .
292 . 37 PRO HG2 H 1.923 0.02 .
293 . 37 PRO HG3 H 1.923 0.02 .
294 . 37 PRO HD2 H 3.848 0.02 .
295 . 37 PRO HD3 H 3.848 0.02 .
296 . 37 PRO CB C 32.685 0.05 .
297 . 38 LYS H H 7.843 0.02 .
298 . 38 LYS HA H 3.882 0.02 .
299 . 38 LYS HB2 H 1.533 0.02 .
300 . 38 LYS HB3 H 1.533 0.02 .
301 . 38 LYS HG2 H 1.286 0.02 .
302 . 38 LYS HG3 H 1.286 0.02 .
303 . 38 LYS HD2 H 2.750 0.02 .
304 . 38 LYS HD3 H 1.420 0.02 .
305 . 38 LYS CA C 56.675 0.05 .
306 . 38 LYS CB C 32.518 0.05 .
307 . 38 LYS N N 118.001 0.05 .
308 . 39 ALA H H 8.208 0.02 .
309 . 39 ALA HA H 2.428 0.02 .
310 . 39 ALA HB H 0.144 0.02 .
311 . 39 ALA CA C 52.026 0.05 .
312 . 39 ALA CB C 18.763 0.05 .
313 . 39 ALA N N 126.531 0.05 .
314 . 40 LYS H H 7.949 0.02 .
315 . 40 LYS HA H 4.018 0.02 .
316 . 40 LYS HB2 H 1.308 0.02 .
317 . 40 LYS HB3 H 1.308 0.02 .
318 . 40 LYS HG2 H 1.050 0.02 .
319 . 40 LYS HG3 H 1.050 0.02 .
320 . 40 LYS HD2 H 1.211 0.02 .
321 . 40 LYS HD3 H 1.211 0.02 .
322 . 40 LYS CA C 54.769 0.05 .
323 . 40 LYS CB C 33.229 0.05 .
324 . 40 LYS N N 123.250 0.05 .
325 . 41 VAL H H 8.358 0.02 .
326 . 41 VAL HA H 3.908 0.02 .
327 . 41 VAL HB H 1.592 0.02 .
328 . 41 VAL HG1 H 0.442 0.02 .
329 . 41 VAL HG2 H 0.353 0.02 .
330 . 41 VAL CA C 62.249 0.05 .
331 . 41 VAL CB C 30.231 0.05 .
332 . 41 VAL N N 126.531 0.05 .
333 . 42 ILE H H 8.392 0.02 .
334 . 42 ILE HA H 3.913 0.02 .
335 . 42 ILE HB H 1.302 0.02 .
336 . 42 ILE HG12 H 0.965 0.02 .
337 . 42 ILE HG13 H 0.965 0.02 .
338 . 42 ILE HG2 H 0.440 0.02 .
339 . 42 ILE HD1 H 0.695 0.02 .
340 . 42 ILE CA C 59.334 0.05 .
341 . 42 ILE CB C 39.504 0.05 .
342 . 42 ILE N N 131.125 0.05 .
343 . 43 HIS H H 9.561 0.02 .
344 . 43 HIS HA H 4.734 0.02 .
345 . 43 HIS HB2 H 2.965 0.02 .
346 . 43 HIS HB3 H 2.965 0.02 .
347 . 43 HIS CA C 55.932 0.05 .
348 . 43 HIS CB C 27.190 0.05 .
349 . 43 HIS N N 129.811 0.05 .
350 . 44 GLY H H 8.284 0.02 .
351 . 44 GLY HA2 H 3.884 0.02 .
352 . 44 GLY HA3 H 3.228 0.02 .
353 . 44 GLY CA C 45.266 0.05 .
354 . 44 GLY N N 103.567 0.05 .
355 . 45 ARG H H 7.414 0.02 .
356 . 45 ARG HA H 4.483 0.02 .
357 . 45 ARG HB2 H 1.584 0.02 .
358 . 45 ARG HB3 H 1.584 0.02 .
359 . 45 ARG HG2 H 1.424 0.02 .
360 . 45 ARG HG3 H 1.424 0.02 .
361 . 45 ARG HD2 H 3.229 0.02 .
362 . 45 ARG HD3 H 3.229 0.02 .
363 . 45 ARG CA C 53.953 0.05 .
364 . 45 ARG CB C 31.994 0.05 .
365 . 45 ARG N N 121.281 0.05 .
366 . 46 ALA H H 8.527 0.02 .
367 . 46 ALA HA H 3.952 0.02 .
368 . 46 ALA HB H 0.862 0.02 .
369 . 46 ALA CA C 52.040 0.05 .
370 . 46 ALA CB C 18.333 0.05 .
371 . 46 ALA N N 127.844 0.05 .
372 . 47 ARG H H 8.530 0.02 .
373 . 47 ARG HA H 4.975 0.02 .
374 . 47 ARG HB2 H 1.328 0.02 .
375 . 47 ARG HB3 H 1.328 0.02 .
376 . 47 ARG HG2 H 1.525 0.02 .
377 . 47 ARG HG3 H 1.525 0.02 .
378 . 47 ARG CA C 53.146 0.05 .
379 . 47 ARG CB C 35.631 0.05 .
380 . 47 ARG N N 125.219 0.05 .
381 . 48 TRP H H 9.057 0.02 .
382 . 48 TRP HA H 4.494 0.02 .
383 . 48 TRP HB2 H 2.601 0.02 .
384 . 48 TRP HB3 H 3.054 0.02 .
385 . 48 TRP HD1 H 6.702 0.02 .
386 . 48 TRP HE1 H 9.455 0.02 .
387 . 48 TRP CA C 57.823 0.05 .
388 . 48 TRP CB C 33.154 0.05 .
389 . 48 TRP N N 122.594 0.05 .
390 . 49 LEU H H 9.824 0.02 .
391 . 49 LEU HA H 4.592 0.02 .
392 . 49 LEU HB2 H 1.736 0.02 .
393 . 49 LEU HB3 H 1.535 0.02 .
394 . 49 LEU HG H 1.460 0.02 .
395 . 49 LEU HD1 H 0.760 0.02 .
396 . 49 LEU HD2 H 0.677 0.02 .
397 . 49 LEU CA C 54.528 0.05 .
398 . 49 LEU CB C 42.105 0.05 .
399 . 49 LEU N N 123.250 0.05 .
400 . 50 TYR H H 9.555 0.02 .
401 . 50 TYR HA H 4.088 0.02 .
402 . 50 TYR HB2 H 3.195 0.02 .
403 . 50 TYR HB3 H 3.195 0.02 .
404 . 50 TYR HD1 H 6.570 0.02 .
405 . 50 TYR HD2 H 6.570 0.02 .
406 . 50 TYR HE1 H 6.942 0.02 .
407 . 50 TYR HE2 H 6.942 0.02 .
408 . 50 TYR CA C 61.577 0.05 .
409 . 50 TYR CB C 36.571 0.05 .
410 . 50 TYR N N 127.843 0.05 .
411 . 51 ARG H H 9.402 0.02 .
412 . 51 ARG HA H 3.831 0.02 .
413 . 51 ARG HB2 H 1.813 0.02 .
414 . 51 ARG HB3 H 1.522 0.02 .
415 . 51 ARG HG2 H 1.450 0.02 .
416 . 51 ARG HG3 H 1.395 0.02 .
417 . 51 ARG HD2 H 2.973 0.02 .
418 . 51 ARG HD3 H 2.920 0.02 .
419 . 51 ARG HE H 7.125 0.02 .
420 . 51 ARG CA C 59.121 0.05 .
421 . 51 ARG CB C 29.399 0.05 .
422 . 51 ARG N N 118.656 0.05 .
423 . 52 ASP H H 6.886 0.02 .
424 . 52 ASP HA H 4.374 0.02 .
425 . 52 ASP HB2 H 2.939 0.02 .
426 . 52 ASP HB3 H 2.294 0.02 .
427 . 52 ASP CB C 39.841 0.05 .
428 . 52 ASP N N 120.625 0.05 .
429 . 53 HIS H H 7.897 0.02 .
430 . 53 HIS HA H 4.167 0.02 .
431 . 53 HIS HB2 H 3.242 0.02 .
432 . 53 HIS HB3 H 3.242 0.02 .
433 . 53 HIS HD2 H 6.795 0.02 .
434 . 53 HIS HE1 H 7.363 0.02 .
435 . 53 HIS CA C 60.375 0.05 .
436 . 53 HIS CB C 31.108 0.05 .
437 . 53 HIS N N 125.218 0.05 .
438 . 54 CYS H H 8.288 0.02 .
439 . 54 CYS HA H 3.371 0.02 .
440 . 54 CYS HB2 H 2.599 0.02 .
441 . 54 CYS HB3 H 2.599 0.02 .
442 . 54 CYS CA C 59.081 0.05 .
443 . 54 CYS N N 117.344 0.05 .
444 . 55 GLU H H 7.439 0.02 .
445 . 55 GLU HA H 3.880 0.02 .
446 . 55 GLU HB2 H 1.934 0.02 .
447 . 55 GLU HB3 H 1.934 0.02 .
448 . 55 GLU HG2 H 2.197 0.02 .
449 . 55 GLU HG3 H 2.146 0.02 .
450 . 55 GLU CA C 59.081 0.05 .
451 . 55 GLU CB C 28.465 0.05 .
452 . 55 GLU N N 121.281 0.05 .
453 . 56 PHE H H 7.729 0.02 .
454 . 56 PHE HA H 4.300 0.02 .
455 . 56 PHE HB2 H 3.192 0.02 .
456 . 56 PHE HB3 H 3.192 0.02 .
457 . 56 PHE HD1 H 7.009 0.02 .
458 . 56 PHE HD2 H 7.009 0.02 .
459 . 56 PHE HE1 H 6.760 0.02 .
460 . 56 PHE HE2 H 6.760 0.02 .
461 . 56 PHE HZ H 6.693 0.02 .
462 . 56 PHE N N 123.906 0.05 .
463 . 57 LYS H H 8.102 0.02 .
464 . 57 LYS HA H 3.039 0.02 .
465 . 57 LYS HB2 H 1.255 0.02 .
466 . 57 LYS HB3 H 1.255 0.02 .
467 . 57 LYS HG2 H 0.818 0.02 .
468 . 57 LYS HG3 H 0.818 0.02 .
469 . 57 LYS HD2 H 1.139 0.02 .
470 . 57 LYS HD3 H 1.139 0.02 .
471 . 57 LYS HE2 H 2.608 0.02 .
472 . 57 LYS HE3 H 2.608 0.02 .
473 . 57 LYS CA C 59.827 0.05 .
474 . 57 LYS CB C 31.564 0.05 .
475 . 57 LYS N N 120.625 0.05 .
476 . 58 ASN H H 7.685 0.02 .
477 . 58 ASN HA H 4.152 0.02 .
478 . 58 ASN HB2 H 2.605 0.02 .
479 . 58 ASN HB3 H 2.545 0.02 .
480 . 58 ASN HD21 H 7.390 0.02 .
481 . 58 ASN HD22 H 6.649 0.02 .
482 . 58 ASN CA C 55.622 0.05 .
483 . 58 ASN CB C 37.779 0.05 .
484 . 58 ASN N N 118.001 0.05 .
485 . 59 LYS H H 7.978 0.02 .
486 . 59 LYS HA H 3.808 0.02 .
487 . 59 LYS HB2 H 1.863 0.02 .
488 . 59 LYS HB3 H 1.863 0.02 .
489 . 59 LYS HG2 H 1.414 0.02 .
490 . 59 LYS HG3 H 1.414 0.02 .
491 . 59 LYS HD2 H 1.644 0.02 .
492 . 59 LYS HD3 H 1.644 0.02 .
493 . 59 LYS HE2 H 3.038 0.02 .
494 . 59 LYS HE3 H 3.038 0.02 .
495 . 59 LYS HZ H 7.009 0.02 .
496 . 59 LYS CA C 59.011 0.05 .
497 . 59 LYS CB C 32.192 0.05 .
498 . 59 LYS N N 123.250 0.05 .
499 . 60 LEU H H 7.474 0.02 .
500 . 60 LEU HA H 3.805 0.02 .
501 . 60 LEU HB2 H 1.412 0.02 .
502 . 60 LEU HB3 H 1.412 0.02 .
503 . 60 LEU HG H 1.286 0.02 .
504 . 60 LEU HD1 H 0.491 0.02 .
505 . 60 LEU HD2 H 0.373 0.02 .
506 . 60 LEU CA C 56.413 0.05 .
507 . 60 LEU N N 120.625 0.05 .
508 . 61 LEU H H 7.687 0.02 .
509 . 61 LEU HA H 4.010 0.02 .
510 . 61 LEU HB2 H 1.534 0.02 .
511 . 61 LEU HB3 H 1.468 0.02 .
512 . 61 LEU HG H 1.356 0.02 .
513 . 61 LEU HD1 H 0.613 0.02 .
514 . 61 LEU HD2 H 0.613 0.02 .
515 . 61 LEU CA C 56.222 0.05 .
516 . 61 LEU CB C 41.580 0.05 .
517 . 61 LEU N N 121.281 0.05 .
518 . 62 SER H H 7.671 0.02 .
519 . 62 SER HA H 4.096 0.02 .
520 . 62 SER HB2 H 3.703 0.02 .
521 . 62 SER HB3 H 3.703 0.02 .
522 . 62 SER CA C 59.425 0.05 .
523 . 62 SER CB C 63.070 0.05 .
524 . 62 SER N N 114.719 0.05 .
525 . 63 ARG H H 7.638 0.02 .
526 . 63 ARG HA H 4.106 0.02 .
527 . 63 ARG HB2 H 1.675 0.02 .
528 . 63 ARG HB3 H 1.553 0.02 .
529 . 63 ARG HG2 H 1.467 0.02 .
530 . 63 ARG HG3 H 1.417 0.02 .
531 . 63 ARG HD2 H 2.950 0.02 .
532 . 63 ARG HD3 H 2.878 0.02 .
533 . 63 ARG HE H 7.041 0.02 .
534 . 63 ARG CA C 55.966 0.05 .
535 . 63 ARG CB C 30.171 0.05 .
536 . 63 ARG N N 123.250 0.05 .
537 . 64 ALA H H 7.850 0.02 .
538 . 64 ALA HA H 4.018 0.02 .
539 . 64 ALA HB H 1.171 0.02 .
540 . 64 ALA CA C 52.766 0.05 .
541 . 64 ALA CB C 18.780 0.05 .
542 . 64 ALA N N 126.531 0.05 .
543 . 65 ASN H H 8.142 0.02 .
544 . 65 ASN HA H 4.500 0.02 .
545 . 65 ASN HB2 H 2.626 0.02 .
546 . 65 ASN HB3 H 2.491 0.02 .
547 . 65 ASN CA C 52.884 0.05 .
548 . 65 ASN CB C 39.052 0.05 .
549 . 65 ASN N N 117.344 0.05 .
550 . 65 ASN HD21 H 7.452 0.02 .
551 . 65 ASN HD22 H 6.733 0.02 .
552 . 66 GLY H H 7.703 0.02 .
553 . 66 GLY HA2 H 3.516 0.02 .
554 . 66 GLY HA3 H 3.516 0.02 .
555 . 66 GLY CA C 45.919 0.05 .
556 . 66 GLY N N 116.602 0.05 .
stop_
save_