data_5070
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Structure and dynamics of the anticodon-arm binding domain of Bacillus
stearothermophilus tyrosyl-tRNA synthetase
;
_BMRB_accession_number 5070
_BMRB_flat_file_name bmr5070.str
_Entry_type original
_Submission_date 2001-07-06
_Accession_date 2001-07-06
_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 Guijarro J. Inaki .
2 Pintar Alessandro . .
3 Prochnicka-Chalufour Ada . .
4 Guez Valerie . .
5 Gilquin Bernard . .
6 Bedouelle Hugues . .
7 Delepierre Muriel . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 548
"13C chemical shifts" 368
"15N chemical shifts" 101
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2002-03-29 original author .
stop_
_Original_release_date 2002-03-29
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Structure and dynamics of the anticodon-arm binding domain of Bacillus
stearothermophilus tyrosyl-tRNA synthetase
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Guijarro J. Inaki .
2 Pintar Alessandro . .
3 Prochnicka-Chalufour Ada . .
4 Guez Valerie . .
5 Gilquin Bernard . .
6 Bedouelle Hugues . .
7 Delepierre Muriel . .
stop_
_Journal_abbreviation Structure
_Journal_volume 10
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 311
_Page_last 317
_Year 2002
_Details .
loop_
_Keyword
'1H, 13C and 15N assigned chemical shifts'
'C-terminal domain of tyrosyl-tRNA synthetase'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_C-ter._domain_of_TyrRS
_Saveframe_category molecular_system
_Mol_system_name 'C-terminal domain of tyrosyl-tRNA synthetase'
_Abbreviation_common 'C-ter. domain of TyrRS'
_Enzyme_commission_number 6.1.1.1
loop_
_Mol_system_component_name
_Mol_label
'TyrRS C-ter. domain' $tyrRS(D4)
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'not present'
loop_
_Biological_function
'tyrosyl-tRNA synthetase'
'anticodon-arm binding domain'
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_tyrRS(D4)
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'TyrRS C-terminal domain'
_Abbreviation_common TyrRS
_Molecular_mass 11980.57
_Mol_thiol_state 'not present'
_Details
;
The molecule is a recombinant protein (TyrRS(D4)) corresponding to residues
321-419 of B. stearothermophilus tyrosyl-tRNA synthetase with a C-terminal
extension (LEHHHHHH).
;
##############################
# Polymer residue sequence #
##############################
_Residue_count 107
_Mol_residue_sequence
;
ALFSGDIANLTAAEIEQGFK
DVPSFVHEGGDVPLVELLVS
AGISPSKRQAREDIQNGAIY
VNGERLQDVGAILTAEHRLE
GRFTVIRRGKKKYYLIRYAL
EHHHHHH
;
loop_
_Residue_seq_code
_Residue_label
1 ALA 2 LEU 3 PHE 4 SER 5 GLY
6 ASP 7 ILE 8 ALA 9 ASN 10 LEU
11 THR 12 ALA 13 ALA 14 GLU 15 ILE
16 GLU 17 GLN 18 GLY 19 PHE 20 LYS
21 ASP 22 VAL 23 PRO 24 SER 25 PHE
26 VAL 27 HIS 28 GLU 29 GLY 30 GLY
31 ASP 32 VAL 33 PRO 34 LEU 35 VAL
36 GLU 37 LEU 38 LEU 39 VAL 40 SER
41 ALA 42 GLY 43 ILE 44 SER 45 PRO
46 SER 47 LYS 48 ARG 49 GLN 50 ALA
51 ARG 52 GLU 53 ASP 54 ILE 55 GLN
56 ASN 57 GLY 58 ALA 59 ILE 60 TYR
61 VAL 62 ASN 63 GLY 64 GLU 65 ARG
66 LEU 67 GLN 68 ASP 69 VAL 70 GLY
71 ALA 72 ILE 73 LEU 74 THR 75 ALA
76 GLU 77 HIS 78 ARG 79 LEU 80 GLU
81 GLY 82 ARG 83 PHE 84 THR 85 VAL
86 ILE 87 ARG 88 ARG 89 GLY 90 LYS
91 LYS 92 LYS 93 TYR 94 TYR 95 LEU
96 ILE 97 ARG 98 TYR 99 ALA 100 LEU
101 GLU 102 HIS 103 HIS 104 HIS 105 HIS
106 HIS 107 HIS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-28
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 1JH3 "Solution Structure Of Tyrosyl-Trna Synthetase C-Terminal Domain" 100.00 107 100.00 100.00 2.95e-70
PDB 2TS1 "Structure Of Tyrosyl-TRNA SYNTHETASE REFINED AT 2.3 ANGSTROMS Resolution. Interaction Of The Enzyme With The Tyrosyl Adenylate " 92.52 419 100.00 100.00 9.65e-61
PDB 3TS1 "Structure Of Tyrosyl-t/rna Synthetase Refined At 2.3 Angstroms Resolution. Interaction Of The Enzyme With The Tyrosyl Adenylate" 92.52 419 100.00 100.00 9.65e-61
DBJ BAD77088 "tyrosyl-tRNA synthetase (tyrosine--tRNA ligase) [Geobacillus kaustophilus HTA426]" 92.52 419 98.99 100.00 7.24e-60
DBJ GAD11882 "tyrosyl-tRNA synthetase 1 [Geobacillus kaustophilus GBlys]" 92.52 419 100.00 100.00 1.31e-60
DBJ GAJ57796 "tyrosyl-tRNA synthetase [Geobacillus thermoleovorans B23]" 92.52 419 100.00 100.00 1.07e-60
GB AAA22877 "tyrosyl-tRNA synthetase [ [[Bacillus] caldotenax]" 92.52 419 100.00 100.00 1.07e-60
GB ACX77385 "tyrosyl-tRNA synthetase [Geobacillus sp. Y412MC61]" 92.52 419 98.99 98.99 3.78e-60
GB ADI25737 "tyrosyl-tRNA synthetase [Geobacillus sp. C56-T3]" 92.52 419 100.00 100.00 1.08e-60
GB ADU95213 "tyrosyl-tRNA synthetase [Geobacillus sp. Y412MC52]" 92.52 419 98.99 98.99 3.78e-60
GB AEV20456 "Tyrosyl-tRNA synthetase 1 [Geobacillus thermoleovorans CCB_US3_UF5]" 92.52 429 100.00 100.00 1.58e-60
REF WP_011232277 "tyrosyl-tRNA synthetase [Geobacillus kaustophilus]" 92.52 419 98.99 100.00 7.24e-60
REF WP_013144460 "tyrosyl-tRNA synthetase [Geobacillus sp. C56-T3]" 92.52 419 100.00 100.00 1.08e-60
REF WP_013524353 "MULTISPECIES: tyrosyl-tRNA synthetase [Geobacillus]" 92.52 419 98.99 98.99 3.78e-60
REF WP_014196563 "tyrosyl-tRNA synthetase [Geobacillus thermoleovorans]" 92.52 429 100.00 100.00 1.58e-60
REF WP_015375638 "MULTISPECIES: tyrosyl-tRNA synthetase [Geobacillus]" 92.52 419 100.00 100.00 1.07e-60
SP P00952 "RecName: Full=Tyrosine--tRNA ligase; AltName: Full=Tyrosyl-tRNA synthetase; Short=TyrRS [Geobacillus stearothermophilus]" 92.52 419 100.00 100.00 9.65e-61
SP P04077 "RecName: Full=Tyrosine--tRNA ligase; AltName: Full=Tyrosyl-tRNA synthetase; Short=TyrRS [[Bacillus] caldotenax]" 92.52 419 100.00 100.00 1.07e-60
SP Q5KW48 "RecName: Full=Tyrosine--tRNA ligase; AltName: Full=Tyrosyl-tRNA synthetase; Short=TyrRS [Geobacillus kaustophilus HTA426]" 92.52 419 98.99 100.00 7.24e-60
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
$tyrRS(D4) . 1422 Eubacteria . Bacillus stearothermophilus tyrS
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
$tyrRS(D4) 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid PET-20b(+)
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
$tyrRS(D4) 1.2 mM [U-15N]
'potassium phosphate' 20 mM .
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
$tyrRS(D4) 0.8 mM '[U-13C; U-15N]'
'potassium phosphate' 20 mM .
H2O 90 % .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_VNMR
_Saveframe_category software
_Name VNMR
_Version 6.1B
loop_
_Task
acquisition
'data processing'
stop_
_Details .
save_
save_XEASY
_Saveframe_category software
_Name XEASY
_Version 1.2
loop_
_Task
Assignment
stop_
_Details 'Bartels et al., J. Biomolecular NMR, 6,1-10 (1995)'
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_HNCA_1
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCA
_Sample_label .
save_
save_HNCO_2
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCO
_Sample_label .
save_
save_1H-15N_HSQC_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HSQC'
_Sample_label .
save_
save_1H-13C_HSQC_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-13C HSQC'
_Sample_label .
save_
save_15N-edited_NOESY-HSQC_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '15N-edited NOESY-HSQC'
_Sample_label .
save_
save_TOCSY-HSQC_6
_Saveframe_category NMR_applied_experiment
_Experiment_name TOCSY-HSQC
_Sample_label .
save_
save_CBCA(CO)NH_7
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCA(CO)NH
_Sample_label .
save_
save_HNCACB_8
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCACB
_Sample_label .
save_
save_H(CC-TOCSY)NNH_9
_Saveframe_category NMR_applied_experiment
_Experiment_name H(CC-TOCSY)NNH
_Sample_label .
save_
save_C(CC-TOCSY)NNH_10
_Saveframe_category NMR_applied_experiment
_Experiment_name C(CC-TOCSY)NNH
_Sample_label .
save_
save_13C-edited_HCCH-TOCSY_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '13C-edited HCCH-TOCSY'
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCO
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-13C HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '15N-edited NOESY-HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_6
_Saveframe_category NMR_applied_experiment
_Experiment_name TOCSY-HSQC
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_7
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCA(CO)NH
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_8
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCACB
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_9
_Saveframe_category NMR_applied_experiment
_Experiment_name H(CC-TOCSY)NNH
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_10
_Saveframe_category NMR_applied_experiment
_Experiment_name C(CC-TOCSY)NNH
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '13C-edited HCCH-TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_Cond_set_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.8 0.1 n/a
temperature 308 0.1 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS H 1 'methyl protons' ppm 0.00 external direct cylindrical external parallel 1.0
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
HNCA
HNCO
'1H-15N HSQC'
'1H-13C HSQC'
'15N-edited NOESY-HSQC'
TOCSY-HSQC
CBCA(CO)NH
HNCACB
H(CC-TOCSY)NNH
C(CC-TOCSY)NNH
'13C-edited HCCH-TOCSY'
stop_
_Sample_conditions_label $Cond_set_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'TyrRS C-ter. domain'
_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 . 2 LEU N N 114.5 0.2 9
2 . 3 PHE H H 7.97 0.03 1
3 . 3 PHE HA H 4.45 0.03 1
4 . 3 PHE HB2 H 2.88 0.03 2
5 . 3 PHE HB3 H 3.29 0.03 2
6 . 3 PHE N N 124.9 0.2 1
7 . 4 SER HB2 H 3.72 0.03 9
8 . 4 SER HB3 H 3.72 0.03 9
9 . 4 SER CA C 57.8 0.2 1
10 . 4 SER CB C 63.6 0.2 1
11 . 5 GLY H H 7.50 0.03 1
12 . 5 GLY HA2 H 3.94 0.03 2
13 . 5 GLY HA3 H 3.97 0.03 2
14 . 5 GLY C C 176.5 0.2 1
15 . 5 GLY CA C 45.3 0.2 1
16 . 5 GLY N N 109.4 0.2 1
17 . 6 ASP H H 8.14 0.03 1
18 . 6 ASP HA H 4.68 0.03 1
19 . 6 ASP HB2 H 2.50 0.03 2
20 . 6 ASP HB3 H 2.70 0.03 2
21 . 6 ASP C C 177.0 0.2 1
22 . 6 ASP CA C 53.8 0.2 1
23 . 6 ASP CB C 40.8 0.2 1
24 . 6 ASP N N 120.4 0.2 1
25 . 7 ILE H H 8.13 0.03 1
26 . 7 ILE HA H 3.75 0.03 1
27 . 7 ILE HB H 1.66 0.03 1
28 . 7 ILE HG12 H 1.01 0.03 2
29 . 7 ILE HG13 H 1.43 0.03 2
30 . 7 ILE HG2 H 0.69 0.03 1
31 . 7 ILE HD1 H 0.80 0.03 1
32 . 7 ILE C C 175.9 0.2 1
33 . 7 ILE CA C 62.2 0.2 1
34 . 7 ILE CB C 38.1 0.2 1
35 . 7 ILE CG1 C 27.6 0.2 1
36 . 7 ILE CG2 C 17.7 0.2 1
37 . 7 ILE CD1 C 13.2 0.2 1
38 . 7 ILE N N 122.1 0.2 1
39 . 8 ALA H H 8.06 0.03 1
40 . 8 ALA HA H 4.04 0.03 1
41 . 8 ALA HB H 1.39 0.03 1
42 . 8 ALA C C 177.7 0.2 1
43 . 8 ALA CA C 53.8 0.2 1
44 . 8 ALA CB C 18.7 0.2 1
45 . 8 ALA N N 120.0 0.2 1
46 . 9 ASN H H 7.80 0.03 1
47 . 9 ASN HA H 4.77 0.03 1
48 . 9 ASN HB2 H 2.63 0.03 2
49 . 9 ASN HB3 H 2.93 0.03 2
50 . 9 ASN HD21 H 6.83 0.03 2
51 . 9 ASN HD22 H 7.72 0.03 2
52 . 9 ASN C C 175.0 0.2 1
53 . 9 ASN CA C 52.8 0.2 1
54 . 9 ASN CB C 38.9 0.2 1
55 . 9 ASN N N 113.3 0.2 1
56 . 9 ASN ND2 N 113.1 0.2 1
57 . 10 LEU H H 7.46 0.03 1
58 . 10 LEU HA H 4.42 0.03 1
59 . 10 LEU HB2 H 1.71 0.03 1
60 . 10 LEU HB3 H 1.71 0.03 1
61 . 10 LEU HG H 1.40 0.03 1
62 . 10 LEU HD1 H 0.68 0.03 2
63 . 10 LEU C C 177.1 0.2 1
64 . 10 LEU CA C 54.6 0.2 1
65 . 10 LEU CB C 42.9 0.2 1
66 . 10 LEU CG C 26.0 0.2 1
67 . 10 LEU CD1 C 22.6 0.2 1
68 . 10 LEU CD2 C 22.6 0.2 1
69 . 10 LEU N N 121.1 0.2 1
70 . 11 THR H H 8.44 0.03 1
71 . 11 THR HA H 4.43 0.03 1
72 . 11 THR HB H 4.64 0.03 1
73 . 11 THR HG2 H 1.31 0.03 1
74 . 11 THR C C 175.7 0.2 1
75 . 11 THR CA C 60.4 0.2 1
76 . 11 THR CB C 66.9 0.2 9
77 . 11 THR CG2 C 21.7 0.2 1
78 . 11 THR N N 111.4 0.2 1
79 . 12 ALA H H 9.17 0.03 1
80 . 12 ALA HA H 3.99 0.03 1
81 . 12 ALA HB H 1.52 0.03 1
82 . 12 ALA C C 179.1 0.2 1
83 . 12 ALA CA C 55.7 0.2 1
84 . 12 ALA CB C 18.1 0.2 1
85 . 12 ALA N N 123.0 0.2 1
86 . 13 ALA H H 8.40 0.03 1
87 . 13 ALA HA H 4.12 0.03 1
88 . 13 ALA HB H 1.34 0.03 1
89 . 13 ALA C C 180.6 0.2 1
90 . 13 ALA CA C 54.6 0.2 1
91 . 13 ALA CB C 18.0 0.2 1
92 . 13 ALA N N 118.5 0.2 1
93 . 14 GLU H H 7.52 0.03 1
94 . 14 GLU HA H 3.93 0.03 1
95 . 14 GLU HB2 H 2.16 0.03 2
96 . 14 GLU HB3 H 2.27 0.03 2
97 . 14 GLU HG2 H 1.93 0.03 1
98 . 14 GLU HG3 H 1.93 0.03 1
99 . 14 GLU C C 180.1 0.2 1
100 . 14 GLU CA C 58.7 0.2 1
101 . 14 GLU CB C 30.7 0.2 1
102 . 14 GLU CG C 37.4 0.2 1
103 . 14 GLU N N 117.6 0.2 1
104 . 15 ILE H H 8.23 0.03 1
105 . 15 ILE HA H 3.48 0.03 1
106 . 15 ILE HB H 1.58 0.03 1
107 . 15 ILE HG12 H 0.65 0.03 1
108 . 15 ILE HG13 H 0.65 0.03 1
109 . 15 ILE HG2 H 0.06 0.03 1
110 . 15 ILE HD1 H 0.56 0.03 1
111 . 15 ILE C C 177.1 0.2 1
112 . 15 ILE CA C 64.8 0.2 1
113 . 15 ILE CB C 37.2 0.2 9
114 . 15 ILE CG2 C 17.0 0.2 1
115 . 15 ILE CD1 C 13.5 0.2 1
116 . 15 ILE N N 122.8 0.2 1
117 . 16 GLU H H 8.17 0.03 1
118 . 16 GLU HA H 3.48 0.03 1
119 . 16 GLU HB2 H 1.96 0.03 1
120 . 16 GLU HB3 H 1.96 0.03 1
121 . 16 GLU HG2 H 2.14 0.03 1
122 . 16 GLU HG3 H 2.14 0.03 1
123 . 16 GLU C C 178.5 0.2 1
124 . 16 GLU CA C 59.5 0.2 1
125 . 16 GLU CB C 29.2 0.2 1
126 . 16 GLU CG C 36.4 0.2 1
127 . 16 GLU N N 118.5 0.2 1
128 . 17 GLN H H 7.49 0.03 1
129 . 17 GLN HA H 4.02 0.03 1
130 . 17 GLN HB2 H 1.97 0.03 1
131 . 17 GLN HB3 H 1.97 0.03 1
132 . 17 GLN HG2 H 2.34 0.03 1
133 . 17 GLN HG3 H 2.34 0.03 1
134 . 17 GLN HE21 H 6.75 0.03 2
135 . 17 GLN HE22 H 7.07 0.03 2
136 . 17 GLN C C 178.4 0.2 1
137 . 17 GLN CA C 57.7 0.2 1
138 . 17 GLN CB C 28.7 0.2 1
139 . 17 GLN CG C 33.4 0.2 1
140 . 17 GLN N N 114.0 0.2 1
141 . 17 GLN NE2 N 110.0 0.2 1
142 . 18 GLY H H 8.13 0.03 1
143 . 18 GLY HA2 H 3.34 0.03 2
144 . 18 GLY HA3 H 3.76 0.03 2
145 . 18 GLY C C 174.4 0.2 1
146 . 18 GLY CA C 45.6 0.2 1
147 . 18 GLY N N 106.3 0.2 1
148 . 19 PHE H H 7.80 0.03 1
149 . 19 PHE HA H 4.50 0.03 1
150 . 19 PHE HB2 H 2.62 0.03 2
151 . 19 PHE HB3 H 3.27 0.03 2
152 . 19 PHE HD1 H 7.12 0.03 1
153 . 19 PHE HD2 H 7.12 0.03 1
154 . 19 PHE HE1 H 6.58 0.03 1
155 . 19 PHE HE2 H 6.58 0.03 1
156 . 19 PHE C C 175.4 0.2 1
157 . 19 PHE CA C 57.2 0.2 1
158 . 19 PHE CB C 37.5 0.2 1
159 . 19 PHE N N 116.6 0.2 1
160 . 20 LYS H H 7.04 0.03 1
161 . 20 LYS HA H 4.06 0.03 1
162 . 20 LYS HB2 H 1.86 0.03 1
163 . 20 LYS HB3 H 1.86 0.03 1
164 . 20 LYS HG2 H 1.33 0.03 1
165 . 20 LYS HG3 H 1.33 0.03 1
166 . 20 LYS HD2 H 1.62 0.03 1
167 . 20 LYS HD3 H 1.62 0.03 1
168 . 20 LYS HE2 H 3.02 0.03 1
169 . 20 LYS HE3 H 3.02 0.03 1
170 . 20 LYS C C 176.4 0.2 1
171 . 20 LYS CA C 58.5 0.2 1
172 . 20 LYS CB C 32.0 0.2 1
173 . 20 LYS CG C 23.7 0.2 1
174 . 20 LYS N N 119.5 0.2 1
175 . 21 ASP H H 8.47 0.03 1
176 . 21 ASP HA H 4.69 0.03 1
177 . 21 ASP HB2 H 2.52 0.03 2
178 . 21 ASP HB3 H 2.73 0.03 2
179 . 21 ASP C C 175.8 0.2 1
180 . 21 ASP CA C 53.9 0.2 1
181 . 21 ASP CB C 40.5 0.2 1
182 . 21 ASP N N 116.2 0.2 1
183 . 22 VAL H H 7.12 0.03 1
184 . 22 VAL HA H 4.63 0.03 1
185 . 22 VAL HB H 2.42 0.03 1
186 . 22 VAL HG1 H 0.90 0.03 1
187 . 22 VAL HG2 H 0.90 0.03 1
188 . 22 VAL CA C 58.8 0.2 1
189 . 22 VAL CB C 30.6 0.2 1
190 . 22 VAL N N 116.6 0.2 1
191 . 23 PRO HA H 4.42 0.03 1
192 . 23 PRO HB2 H 2.42 0.03 1
193 . 23 PRO HB3 H 2.42 0.03 1
194 . 23 PRO HG2 H 2.00 0.03 2
195 . 23 PRO HG3 H 1.89 0.03 2
196 . 23 PRO HD2 H 3.75 0.03 1
197 . 23 PRO HD3 H 3.75 0.03 1
198 . 23 PRO C C 175.5 0.2 1
199 . 23 PRO CA C 63.5 0.2 1
200 . 23 PRO CB C 31.9 0.2 1
201 . 24 SER H H 8.34 0.03 1
202 . 24 SER HA H 5.89 0.03 1
203 . 24 SER HB2 H 3.80 0.03 1
204 . 24 SER HB3 H 3.80 0.03 1
205 . 24 SER C C 173.8 0.2 1
206 . 24 SER CA C 55.9 0.2 1
207 . 24 SER CB C 66.9 0.2 1
208 . 24 SER N N 115.3 0.2 1
209 . 25 PHE H H 8.48 0.03 1
210 . 25 PHE HA H 4.73 0.03 1
211 . 25 PHE HB2 H 2.62 0.03 2
212 . 25 PHE HB3 H 3.17 0.03 2
213 . 25 PHE HD1 H 7.15 0.03 1
214 . 25 PHE HD2 H 7.15 0.03 1
215 . 25 PHE HE1 H 7.25 0.03 1
216 . 25 PHE HE2 H 7.25 0.03 1
217 . 25 PHE C C 172.8 0.2 1
218 . 25 PHE CA C 56.8 0.2 1
219 . 25 PHE CB C 42.9 0.2 1
220 . 25 PHE N N 123.7 0.2 1
221 . 26 VAL H H 7.52 0.03 1
222 . 26 VAL HA H 4.16 0.03 1
223 . 26 VAL HB H 1.56 0.03 1
224 . 26 VAL HG1 H 0.42 0.03 2
225 . 26 VAL HG2 H 0.63 0.03 2
226 . 26 VAL C C 173.9 0.2 1
227 . 26 VAL CA C 60.4 0.2 1
228 . 26 VAL CB C 31.6 0.2 1
229 . 26 VAL CG1 C 20.7 0.2 1
230 . 26 VAL CG2 C 20.7 0.2 1
231 . 26 VAL N N 127.0 0.2 1
232 . 27 HIS H H 8.47 0.03 1
233 . 27 HIS HA H 4.59 0.03 1
234 . 27 HIS HB2 H 2.48 0.03 2
235 . 27 HIS HB3 H 2.80 0.03 2
236 . 27 HIS HD2 H 6.96 0.03 1
237 . 27 HIS HE1 H 7.90 0.03 1
238 . 27 HIS C C 175.1 0.2 1
239 . 27 HIS CA C 55.4 0.2 1
240 . 27 HIS CB C 32.2 0.2 1
241 . 27 HIS N N 127.0 0.2 1
242 . 28 GLU H H 8.09 0.03 1
243 . 28 GLU HA H 4.21 0.03 1
244 . 28 GLU HB2 H 1.64 0.03 1
245 . 28 GLU HB3 H 1.64 0.03 1
246 . 28 GLU HG2 H 1.89 0.03 1
247 . 28 GLU HG3 H 1.89 0.03 1
248 . 28 GLU C C 175.3 0.2 1
249 . 28 GLU CA C 55.7 0.2 1
250 . 28 GLU CB C 29.7 0.2 1
251 . 28 GLU CG C 36.3 0.2 1
252 . 28 GLU N N 127.8 0.2 1
253 . 29 GLY H H 6.52 0.03 1
254 . 29 GLY HA2 H 3.72 0.03 2
255 . 29 GLY HA3 H 3.97 0.03 2
256 . 29 GLY C C 173.4 0.2 1
257 . 29 GLY CA C 44.0 0.2 1
258 . 29 GLY N N 105.8 0.2 1
259 . 30 GLY H H 8.14 0.03 1
260 . 30 GLY HA2 H 3.69 0.03 2
261 . 30 GLY HA3 H 4.20 0.03 2
262 . 30 GLY C C 179.0 0.2 1
263 . 30 GLY CA C 43.8 0.2 1
264 . 30 GLY N N 109.3 0.2 1
265 . 31 ASP H H 8.45 0.03 1
266 . 31 ASP HA H 4.63 0.03 1
267 . 31 ASP HB2 H 2.40 0.03 1
268 . 31 ASP HB3 H 2.40 0.03 1
269 . 31 ASP C C 176.5 0.2 1
270 . 31 ASP CA C 55.6 0.2 1
271 . 31 ASP CB C 39.5 0.2 1
272 . 31 ASP N N 126.8 0.2 1
273 . 32 VAL H H 8.20 0.03 1
274 . 32 VAL HA H 5.05 0.03 1
275 . 32 VAL HB H 1.96 0.03 1
276 . 32 VAL HG1 H 0.95 0.03 2
277 . 32 VAL HG2 H 0.53 0.03 2
278 . 32 VAL CA C 56.1 0.2 1
279 . 32 VAL CB C 35.7 0.2 1
280 . 32 VAL N N 120.6 0.2 1
281 . 33 PRO HA H 4.09 0.03 1
282 . 33 PRO HB2 H 2.13 0.03 2
283 . 33 PRO HB3 H 2.48 0.03 2
284 . 33 PRO HG2 H 1.83 0.03 2
285 . 33 PRO HG3 H 1.73 0.03 2
286 . 33 PRO HD2 H 3.53 0.03 2
287 . 33 PRO HD3 H 4.00 0.03 2
288 . 33 PRO C C 177.3 0.2 1
289 . 33 PRO CA C 62.8 0.2 1
290 . 33 PRO CB C 32.2 0.2 1
291 . 34 LEU H H 8.68 0.03 1
292 . 34 LEU HA H 3.76 0.03 1
293 . 34 LEU HB2 H 1.76 0.03 1
294 . 34 LEU HB3 H 1.76 0.03 1
295 . 34 LEU HG H 1.32 0.03 1
296 . 34 LEU HD1 H 0.66 0.03 2
297 . 34 LEU HD2 H 0.97 0.03 2
298 . 34 LEU C C 177.4 0.2 1
299 . 34 LEU CA C 57.9 0.2 1
300 . 34 LEU CB C 42.0 0.2 1
301 . 34 LEU CD1 C 22.7 0.2 1
302 . 34 LEU CD2 C 26.2 0.2 1
303 . 34 LEU N N 128.4 0.2 1
304 . 35 VAL H H 8.78 0.03 1
305 . 35 VAL HA H 3.32 0.03 1
306 . 35 VAL HB H 1.81 0.03 1
307 . 35 VAL HG1 H 0.92 0.03 1
308 . 35 VAL HG2 H 0.92 0.03 1
309 . 35 VAL C C 175.7 0.2 1
310 . 35 VAL CA C 66.3 0.2 1
311 . 35 VAL CB C 32.0 0.2 1
312 . 35 VAL CG1 C 21.0 0.2 2
313 . 35 VAL CG2 C 23.5 0.2 2
314 . 35 VAL N N 115.0 0.2 1
315 . 36 GLU H H 6.41 0.03 1
316 . 36 GLU HA H 3.87 0.03 1
317 . 36 GLU HB2 H 1.91 0.03 2
318 . 36 GLU HB3 H 1.99 0.03 2
319 . 36 GLU HG2 H 2.15 0.03 1
320 . 36 GLU HG3 H 2.15 0.03 1
321 . 36 GLU C C 178.9 0.2 1
322 . 36 GLU CA C 58.2 0.2 1
323 . 36 GLU CB C 29.2 0.2 1
324 . 36 GLU CG C 36.0 0.2 1
325 . 36 GLU N N 114.7 0.2 1
326 . 37 LEU H H 7.77 0.03 1
327 . 37 LEU HA H 3.94 0.03 1
328 . 37 LEU HB2 H 1.57 0.03 1
329 . 37 LEU HB3 H 1.57 0.03 1
330 . 37 LEU HG H 1.34 0.03 1
331 . 37 LEU HD2 H 0.64 0.03 2
332 . 37 LEU C C 178.0 0.2 1
333 . 37 LEU CA C 56.8 0.2 1
334 . 37 LEU CB C 41.3 0.2 1
335 . 37 LEU CG C 26.6 0.2 1
336 . 37 LEU CD1 C 23.4 0.2 2
337 . 37 LEU CD2 C 25.1 0.2 2
338 . 37 LEU N N 121.6 0.2 1
339 . 38 LEU H H 8.30 0.03 1
340 . 38 LEU HA H 3.52 0.03 1
341 . 38 LEU HB2 H 1.75 0.03 1
342 . 38 LEU HB3 H 1.75 0.03 1
343 . 38 LEU HG H 1.19 0.03 1
344 . 38 LEU HD1 H 0.60 0.03 2
345 . 38 LEU HD2 H 0.69 0.03 2
346 . 38 LEU C C 179.2 0.2 1
347 . 38 LEU CA C 57.8 0.2 1
348 . 38 LEU CB C 40.4 0.2 1
349 . 38 LEU CG C 32.0 0.2 1
350 . 38 LEU CD1 C 23.1 0.2 2
351 . 38 LEU CD2 C 26.2 0.2 2
352 . 38 LEU N N 115.0 0.2 1
353 . 39 VAL H H 6.97 0.03 1
354 . 39 VAL HA H 3.99 0.03 1
355 . 39 VAL HB H 1.90 0.03 1
356 . 39 VAL HG1 H 0.65 0.03 1
357 . 39 VAL HG2 H 0.65 0.03 1
358 . 39 VAL C C 180.3 0.2 1
359 . 39 VAL CA C 64.4 0.2 1
360 . 39 VAL CB C 31.4 0.2 1
361 . 39 VAL CG1 C 21.0 0.2 2
362 . 39 VAL CG2 C 21.9 0.2 9
363 . 39 VAL N N 117.3 0.2 1
364 . 40 SER H H 8.65 0.03 1
365 . 40 SER HA H 3.95 0.03 1
366 . 40 SER HB2 H 3.65 0.03 2
367 . 40 SER HB3 H 3.77 0.03 2
368 . 40 SER C C 178.0 0.2 1
369 . 40 SER CA C 62.2 0.2 1
370 . 40 SER CB C 62.3 0.2 1
371 . 40 SER N N 120.6 0.2 1
372 . 41 ALA H H 7.92 0.03 1
373 . 41 ALA HA H 3.08 0.03 1
374 . 41 ALA HB H 0.62 0.03 1
375 . 41 ALA C C 176.3 0.2 1
376 . 41 ALA CA C 51.4 0.2 1
377 . 41 ALA CB C 18.5 0.2 1
378 . 41 ALA N N 118.5 0.2 1
379 . 42 GLY H H 7.30 0.03 1
380 . 42 GLY HA2 H 3.61 0.03 2
381 . 42 GLY HA3 H 3.84 0.03 2
382 . 42 GLY C C 174.3 0.2 1
383 . 42 GLY CA C 44.9 0.2 1
384 . 42 GLY N N 104.7 0.2 1
385 . 43 ILE H H 7.63 0.03 1
386 . 43 ILE HA H 2.97 0.03 1
387 . 43 ILE HB H 1.40 0.03 1
388 . 43 ILE HG12 H 0.16 0.03 2
389 . 43 ILE HG13 H -1.14 0.03 2
390 . 43 ILE HG2 H 0.32 0.03 1
391 . 43 ILE HD1 H 0.62 0.03 1
392 . 43 ILE C C 175.6 0.2 1
393 . 43 ILE CA C 63.6 0.2 1
394 . 43 ILE CB C 37.3 0.2 1
395 . 43 ILE N N 121.6 0.2 1
396 . 44 SER H H 6.91 0.03 1
397 . 44 SER HA H 4.80 0.03 1
398 . 44 SER HB2 H 2.95 0.03 2
399 . 44 SER HB3 H 3.42 0.03 2
400 . 44 SER CA C 55.3 0.2 1
401 . 44 SER CB C 64.8 0.2 1
402 . 44 SER N N 113.1 0.2 1
403 . 45 PRO HA H 4.22 0.03 1
404 . 45 PRO HB2 H 1.83 0.03 2
405 . 45 PRO HB3 H 2.24 0.03 2
406 . 45 PRO HG2 H 2.03 0.03 1
407 . 45 PRO HG3 H 2.03 0.03 1
408 . 45 PRO HD2 H 3.41 0.03 2
409 . 45 PRO HD3 H 3.63 0.03 2
410 . 45 PRO C C 175.2 0.2 1
411 . 45 PRO CA C 64.0 0.2 1
412 . 45 PRO CB C 31.9 0.2 1
413 . 46 SER H H 6.97 0.03 1
414 . 46 SER HA H 4.53 0.03 1
415 . 46 SER HB2 H 3.91 0.03 2
416 . 46 SER HB3 H 4.07 0.03 2
417 . 46 SER C C 174.0 0.2 1
418 . 46 SER CA C 55.9 0.2 1
419 . 46 SER CB C 65.9 0.2 1
420 . 46 SER N N 108.6 0.2 1
421 . 47 LYS HB2 H 1.78 0.03 1
422 . 47 LYS HB3 H 1.78 0.03 1
423 . 47 LYS CA C 60.2 0.2 1
424 . 47 LYS CB C 31.5 0.2 1
425 . 47 LYS CD C 29.4 0.2 1
426 . 47 LYS CE C 41.7 0.2 1
427 . 48 ARG H H 8.35 0.03 1
428 . 48 ARG HA H 3.84 0.03 1
429 . 48 ARG HB2 H 1.59 0.03 4
430 . 48 ARG HB3 H 1.80 0.03 4
431 . 48 ARG HG2 H 1.55 0.03 4
432 . 48 ARG HG3 H 1.43 0.03 2
433 . 48 ARG HD2 H 3.10 0.03 1
434 . 48 ARG HD3 H 3.10 0.03 1
435 . 48 ARG C C 178.5 0.2 1
436 . 48 ARG CA C 59.4 0.2 1
437 . 48 ARG CB C 29.5 0.2 1
438 . 48 ARG CG C 26.5 0.2 1
439 . 48 ARG CD C 42.9 0.2 1
440 . 48 ARG N N 118.7 0.2 1
441 . 49 GLN H H 7.79 0.03 1
442 . 49 GLN HA H 3.80 0.03 1
443 . 49 GLN HB2 H 1.79 0.03 2
444 . 49 GLN HB3 H 1.92 0.03 2
445 . 49 GLN HG2 H 2.29 0.03 1
446 . 49 GLN HG3 H 2.29 0.03 1
447 . 49 GLN HE21 H 7.02 0.03 2
448 . 49 GLN HE22 H 7.87 0.03 2
449 . 49 GLN C C 176.7 0.2 1
450 . 49 GLN CA C 57.4 0.2 1
451 . 49 GLN CB C 28.6 0.2 1
452 . 49 GLN CG C 34.1 0.2 1
453 . 49 GLN N N 118.5 0.2 1
454 . 49 GLN NE2 N 116.6 0.2 1
455 . 50 ALA H H 8.39 0.03 1
456 . 50 ALA HA H 4.08 0.03 1
457 . 50 ALA HB H 1.41 0.03 1
458 . 50 ALA C C 178.9 0.2 1
459 . 50 ALA CA C 54.9 0.2 1
460 . 50 ALA CB C 19.7 0.2 1
461 . 50 ALA N N 122.6 0.2 1
462 . 51 ARG H H 7.87 0.03 1
463 . 51 ARG HA H 3.67 0.03 1
464 . 51 ARG HB2 H 1.66 0.03 2
465 . 51 ARG HB3 H 1.81 0.03 2
466 . 51 ARG HG2 H 1.50 0.03 2
467 . 51 ARG HG3 H 1.23 0.03 2
468 . 51 ARG HD2 H 3.11 0.03 1
469 . 51 ARG HD3 H 3.11 0.03 1
470 . 51 ARG C C 178.0 0.2 1
471 . 51 ARG CA C 60.4 0.2 1
472 . 51 ARG CB C 29.9 0.2 1
473 . 51 ARG CG C 29.1 0.2 1
474 . 51 ARG CD C 43.3 0.2 1
475 . 51 ARG N N 115.0 0.2 1
476 . 52 GLU H H 7.49 0.03 1
477 . 52 GLU HA H 3.81 0.03 1
478 . 52 GLU HB2 H 1.96 0.03 1
479 . 52 GLU HB3 H 1.96 0.03 1
480 . 52 GLU HG2 H 2.28 0.03 2
481 . 52 GLU HG3 H 2.15 0.03 2
482 . 52 GLU C C 177.8 0.2 1
483 . 52 GLU CA C 59.4 0.2 1
484 . 52 GLU CB C 29.1 0.2 1
485 . 52 GLU CG C 36.4 0.2 1
486 . 52 GLU N N 118.8 0.2 1
487 . 53 ASP H H 8.88 0.03 1
488 . 53 ASP HA H 4.16 0.03 1
489 . 53 ASP HB2 H 2.21 0.03 2
490 . 53 ASP HB3 H 2.83 0.03 2
491 . 53 ASP C C 178.0 0.2 1
492 . 53 ASP CA C 57.4 0.2 1
493 . 53 ASP CB C 40.2 0.2 1
494 . 53 ASP N N 120.0 0.2 1
495 . 54 ILE H H 7.92 0.03 1
496 . 54 ILE HA H 3.60 0.03 1
497 . 54 ILE HB H 1.65 0.03 1
498 . 54 ILE HG12 H 1.27 0.03 2
499 . 54 ILE HG13 H 1.30 0.03 2
500 . 54 ILE HG2 H 0.61 0.03 1
501 . 54 ILE HD1 H 0.70 0.03 1
502 . 54 ILE C C 179.9 0.2 1
503 . 54 ILE CA C 64.6 0.2 1
504 . 54 ILE CB C 38.7 0.2 1
505 . 54 ILE CG1 C 28.9 0.2 1
506 . 54 ILE CG2 C 15.9 0.2 1
507 . 54 ILE CD1 C 15.5 0.2 1
508 . 54 ILE N N 118.3 0.2 1
509 . 55 GLN H H 8.31 0.03 1
510 . 55 GLN HA H 3.96 0.03 1
511 . 55 GLN HB2 H 2.12 0.03 2
512 . 55 GLN HB3 H 1.99 0.03 2
513 . 55 GLN HG2 H 2.37 0.03 1
514 . 55 GLN HG3 H 2.37 0.03 1
515 . 55 GLN HE21 H 6.73 0.03 2
516 . 55 GLN HE22 H 7.29 0.03 2
517 . 55 GLN C C 178.0 0.2 1
518 . 55 GLN CA C 58.8 0.2 1
519 . 55 GLN CB C 28.5 0.2 1
520 . 55 GLN CG C 34.3 0.2 1
521 . 55 GLN N N 119.0 0.2 1
522 . 55 GLN NE2 N 110.8 0.2 1
523 . 56 ASN H H 8.48 0.03 1
524 . 56 ASN HA H 4.65 0.03 1
525 . 56 ASN HB2 H 2.88 0.03 1
526 . 56 ASN HB3 H 2.88 0.03 1
527 . 56 ASN HD21 H 6.94 0.03 2
528 . 56 ASN HD22 H 7.50 0.03 2
529 . 56 ASN C C 176.4 0.2 1
530 . 56 ASN CA C 52.9 0.2 1
531 . 56 ASN CB C 38.0 0.2 1
532 . 56 ASN N N 114.8 0.2 1
533 . 56 ASN ND2 N 111.8 0.2 1
534 . 57 GLY H H 7.83 0.03 1
535 . 57 GLY HA2 H 3.82 0.03 2
536 . 57 GLY HA3 H 3.94 0.03 2
537 . 57 GLY C C 174.1 0.2 1
538 . 57 GLY CA C 46.5 0.2 1
539 . 57 GLY N N 108.9 0.2 1
540 . 58 ALA H H 7.99 0.03 1
541 . 58 ALA HA H 4.44 0.03 1
542 . 58 ALA HB H 1.32 0.03 1
543 . 58 ALA C C 176.0 0.2 1
544 . 58 ALA CA C 51.7 0.2 1
545 . 58 ALA CB C 19.4 0.2 1
546 . 58 ALA N N 118.5 0.2 1
547 . 59 ILE H H 8.66 0.03 1
548 . 59 ILE HA H 4.92 0.03 1
549 . 59 ILE HB H 2.09 0.03 1
550 . 59 ILE HG12 H 1.28 0.03 2
551 . 59 ILE HG13 H 1.10 0.03 2
552 . 59 ILE HG2 H 0.70 0.03 1
553 . 59 ILE HD1 H 0.57 0.03 1
554 . 59 ILE C C 174.0 0.2 1
555 . 59 ILE CA C 57.1 0.2 1
556 . 59 ILE CB C 36.2 0.2 1
557 . 59 ILE CG2 C 17.5 0.2 1
558 . 59 ILE CD1 C 8.2 0.2 1
559 . 59 ILE N N 118.5 0.2 1
560 . 60 TYR H H 8.95 0.03 1
561 . 60 TYR HA H 4.96 0.03 1
562 . 60 TYR HB2 H 2.20 0.03 2
563 . 60 TYR HB3 H 2.83 0.03 2
564 . 60 TYR HD1 H 6.78 0.03 1
565 . 60 TYR HD2 H 6.78 0.03 1
566 . 60 TYR HE1 H 6.66 0.03 1
567 . 60 TYR HE2 H 6.66 0.03 1
568 . 60 TYR C C 176.7 0.2 1
569 . 60 TYR CA C 55.1 0.2 1
570 . 60 TYR CB C 40.2 0.2 1
571 . 60 TYR N N 126.1 0.2 1
572 . 61 VAL H H 9.22 0.03 1
573 . 61 VAL HA H 4.58 0.03 1
574 . 61 VAL HB H 1.96 0.03 1
575 . 61 VAL HG1 H 0.72 0.03 1
576 . 61 VAL HG2 H 0.72 0.03 1
577 . 61 VAL C C 175.8 0.2 1
578 . 61 VAL CA C 61.0 0.2 1
579 . 61 VAL CB C 32.8 0.2 1
580 . 61 VAL CG1 C 21.0 0.2 2
581 . 61 VAL CG2 C 21.6 0.2 2
582 . 61 VAL N N 123.7 0.2 1
583 . 62 ASN H H 10.27 0.03 1
584 . 62 ASN HA H 4.20 0.03 1
585 . 62 ASN HB2 H 2.88 0.03 2
586 . 62 ASN HB3 H 3.22 0.03 2
587 . 62 ASN HD21 H 6.91 0.03 2
588 . 62 ASN HD22 H 8.25 0.03 2
589 . 62 ASN C C 174.7 0.2 1
590 . 62 ASN CA C 53.9 0.2 1
591 . 62 ASN CB C 36.4 0.2 1
592 . 62 ASN N N 128.4 0.2 1
593 . 62 ASN ND2 N 111.3 0.2 1
594 . 63 GLY H H 9.18 0.03 1
595 . 63 GLY HA2 H 3.65 0.03 2
596 . 63 GLY HA3 H 4.41 0.03 2
597 . 63 GLY C C 173.5 0.2 1
598 . 63 GLY CA C 44.9 0.2 1
599 . 63 GLY N N 103.2 0.2 1
600 . 64 GLU H H 7.86 0.03 1
601 . 64 GLU HA H 4.26 0.03 1
602 . 64 GLU HB2 H 2.25 0.03 1
603 . 64 GLU HB3 H 2.25 0.03 1
604 . 64 GLU HG2 H 2.08 0.03 1
605 . 64 GLU HG3 H 2.08 0.03 1
606 . 64 GLU C C 175.2 0.2 1
607 . 64 GLU CA C 54.4 0.2 1
608 . 64 GLU CB C 31.8 0.2 1
609 . 64 GLU CG C 35.5 0.2 1
610 . 64 GLU N N 121.1 0.2 1
611 . 65 ARG H H 8.86 0.03 1
612 . 65 ARG HA H 3.56 0.03 1
613 . 65 ARG HB2 H 1.37 0.03 2
614 . 65 ARG HB3 H 1.63 0.03 2
615 . 65 ARG HG2 H 0.75 0.03 2
616 . 65 ARG HG3 H 0.97 0.03 2
617 . 65 ARG HD2 H 3.00 0.03 1
618 . 65 ARG HD3 H 3.00 0.03 1
619 . 65 ARG C C 175.1 0.2 1
620 . 65 ARG CA C 56.6 0.2 1
621 . 65 ARG CB C 30.4 0.2 1
622 . 65 ARG CG C 26.4 0.2 1
623 . 65 ARG CD C 43.8 0.2 1
624 . 65 ARG N N 128.4 0.2 1
625 . 66 LEU H H 7.82 0.03 1
626 . 66 LEU HA H 4.54 0.03 1
627 . 66 LEU HB2 H 1.48 0.03 1
628 . 66 LEU HB3 H 1.48 0.03 1
629 . 66 LEU HG H 1.28 0.03 1
630 . 66 LEU HD1 H 0.73 0.03 2
631 . 66 LEU HD2 H 0.78 0.03 2
632 . 66 LEU C C 175.0 0.2 1
633 . 66 LEU CA C 54.0 0.2 1
634 . 66 LEU CB C 42.7 0.2 1
635 . 66 LEU CG C 34.5 0.2 1
636 . 66 LEU CD1 C 24.1 0.2 2
637 . 66 LEU CD2 C 27.7 0.2 2
638 . 66 LEU N N 131.2 0.2 1
639 . 67 GLN H H 8.40 0.03 1
640 . 67 GLN HA H 4.67 0.03 1
641 . 67 GLN HB2 H 1.68 0.03 2
642 . 67 GLN HB3 H 2.21 0.03 2
643 . 67 GLN HG2 H 2.34 0.03 2
644 . 67 GLN HG3 H 2.04 0.03 2
645 . 67 GLN HE21 H 6.75 0.03 2
646 . 67 GLN HE22 H 7.39 0.03 2
647 . 67 GLN C C 174.1 0.2 1
648 . 67 GLN CA C 54.6 0.2 1
649 . 67 GLN CB C 30.8 0.2 1
650 . 67 GLN CG C 35.1 0.2 1
651 . 67 GLN N N 120.7 0.2 1
652 . 67 GLN NE2 N 111.6 0.2 1
653 . 68 ASP H H 6.43 0.03 1
654 . 68 ASP HA H 4.68 0.03 1
655 . 68 ASP HB2 H 2.52 0.03 2
656 . 68 ASP HB3 H 2.63 0.03 2
657 . 68 ASP C C 176.2 0.2 1
658 . 68 ASP CA C 52.1 0.2 1
659 . 68 ASP CB C 41.3 0.2 1
660 . 68 ASP N N 118.6 0.2 1
661 . 69 VAL H H 8.43 0.03 1
662 . 69 VAL HA H 3.74 0.03 1
663 . 69 VAL HB H 2.06 0.03 1
664 . 69 VAL HG1 H 0.96 0.03 1
665 . 69 VAL HG2 H 0.96 0.03 1
666 . 69 VAL C C 176.6 0.2 1
667 . 69 VAL CA C 64.1 0.2 1
668 . 69 VAL CB C 31.3 0.2 1
669 . 69 VAL CG1 C 20.1 0.2 2
670 . 69 VAL CG2 C 21.8 0.2 2
671 . 69 VAL N N 122.8 0.2 1
672 . 70 GLY H H 8.54 0.03 1
673 . 70 GLY HA2 H 3.51 0.03 2
674 . 70 GLY HA3 H 4.21 0.03 2
675 . 70 GLY C C 174.3 0.2 1
676 . 70 GLY CA C 44.1 0.2 1
677 . 70 GLY N N 109.3 0.2 1
678 . 71 ALA H H 7.35 0.03 1
679 . 71 ALA HA H 3.98 0.03 1
680 . 71 ALA HB H 1.30 0.03 1
681 . 71 ALA C C 177.1 0.2 1
682 . 71 ALA CA C 53.2 0.2 1
683 . 71 ALA CB C 19.2 0.2 1
684 . 71 ALA N N 122.1 0.2 1
685 . 72 ILE H H 8.34 0.03 1
686 . 72 ILE HA H 4.10 0.03 1
687 . 72 ILE HB H 1.66 0.03 1
688 . 72 ILE HG12 H 1.52 0.03 2
689 . 72 ILE HG13 H 1.04 0.03 2
690 . 72 ILE HG2 H 0.63 0.03 1
691 . 72 ILE HD1 H 0.75 0.03 1
692 . 72 ILE C C 175.0 0.2 1
693 . 72 ILE CA C 59.2 0.2 1
694 . 72 ILE CB C 39.5 0.2 1
695 . 72 ILE CG1 C 27.2 0.2 1
696 . 72 ILE CG2 C 17.5 0.2 1
697 . 72 ILE CD1 C 11.7 0.2 1
698 . 72 ILE N N 123.9 0.2 1
699 . 73 LEU H H 8.72 0.03 1
700 . 73 LEU HA H 4.60 0.03 1
701 . 73 LEU HB2 H 1.35 0.03 2
702 . 73 LEU HB3 H 1.73 0.03 2
703 . 73 LEU HG H 1.27 0.03 1
704 . 73 LEU HD1 H 0.22 0.03 2
705 . 73 LEU HD2 H 0.60 0.03 2
706 . 73 LEU C C 176.7 0.2 1
707 . 73 LEU CA C 53.5 0.2 1
708 . 73 LEU CB C 40.5 0.2 1
709 . 73 LEU CG C 26.7 0.2 1
710 . 73 LEU CD1 C 21.9 0.2 2
711 . 73 LEU CD2 C 25.9 0.2 2
712 . 73 LEU N N 126.5 0.2 1
713 . 74 THR H H 10.43 0.03 1
714 . 74 THR HA H 4.92 0.03 1
715 . 74 THR HB H 4.50 0.03 1
716 . 74 THR HG2 H 1.09 0.03 1
717 . 74 THR C C 177.4 0.2 1
718 . 74 THR CA C 59.4 0.2 1
719 . 74 THR CB C 71.6 0.2 1
720 . 74 THR CG2 C 20.9 0.2 1
721 . 74 THR N N 119.2 0.2 1
722 . 75 ALA H H 8.89 0.03 1
723 . 75 ALA HA H 3.57 0.03 1
724 . 75 ALA HB H 1.33 0.03 1
725 . 75 ALA C C 180.1 0.2 1
726 . 75 ALA CA C 55.8 0.2 1
727 . 75 ALA CB C 17.7 0.2 1
728 . 75 ALA N N 124.4 0.2 1
729 . 76 GLU H H 8.20 0.03 1
730 . 76 GLU HA H 3.86 0.03 1
731 . 76 GLU HB2 H 1.54 0.03 1
732 . 76 GLU HB3 H 1.54 0.03 1
733 . 76 GLU HG2 H 1.82 0.03 1
734 . 76 GLU HG3 H 1.82 0.03 1
735 . 76 GLU C C 177.0 0.2 1
736 . 76 GLU CA C 58.1 0.2 1
737 . 76 GLU CB C 28.7 0.2 1
738 . 76 GLU CG C 35.7 0.2 1
739 . 76 GLU N N 115.7 0.2 1
740 . 77 HIS H H 7.57 0.03 1
741 . 77 HIS HA H 4.39 0.03 1
742 . 77 HIS HB2 H 2.80 0.03 2
743 . 77 HIS HB3 H 3.22 0.03 2
744 . 77 HIS HD2 H 7.10 0.03 1
745 . 77 HIS HE1 H 7.80 0.03 1
746 . 77 HIS C C 175.6 0.2 1
747 . 77 HIS CA C 57.5 0.2 1
748 . 77 HIS CB C 31.4 0.2 1
749 . 77 HIS N N 115.5 0.2 1
750 . 78 ARG H H 7.57 0.03 1
751 . 78 ARG HA H 4.42 0.03 1
752 . 78 ARG HB2 H 1.95 0.03 2
753 . 78 ARG HB3 H 2.34 0.03 2
754 . 78 ARG HD2 H 3.00 0.03 1
755 . 78 ARG HD3 H 3.00 0.03 1
756 . 78 ARG C C 175.2 0.2 1
757 . 78 ARG CA C 54.2 0.2 1
758 . 78 ARG CB C 29.0 0.2 1
759 . 78 ARG CG C 25.4 0.2 1
760 . 78 ARG CD C 43.3 0.2 1
761 . 78 ARG N N 122.5 0.2 1
762 . 79 LEU H H 9.85 0.03 1
763 . 79 LEU HA H 4.30 0.03 1
764 . 79 LEU HB2 H 1.65 0.03 2
765 . 79 LEU HB3 H 1.77 0.03 2
766 . 79 LEU HG H 1.42 0.03 1
767 . 79 LEU HD1 H 0.76 0.03 1
768 . 79 LEU HD2 H 0.76 0.03 1
769 . 79 LEU C C 178.6 0.2 1
770 . 79 LEU CA C 55.7 0.2 1
771 . 79 LEU CB C 40.0 0.2 1
772 . 79 LEU CG C 26.3 0.2 1
773 . 79 LEU CD1 C 22.3 0.2 1
774 . 79 LEU CD2 C 22.3 0.2 1
775 . 79 LEU N N 129.1 0.2 1
776 . 80 GLU H H 9.58 0.03 1
777 . 80 GLU HA H 3.94 0.03 1
778 . 80 GLU HB2 H 2.05 0.03 1
779 . 80 GLU HB3 H 2.05 0.03 1
780 . 80 GLU HG2 H 2.24 0.03 2
781 . 80 GLU HG3 H 2.38 0.03 2
782 . 80 GLU C C 175.6 0.2 1
783 . 80 GLU CA C 57.4 0.2 1
784 . 80 GLU CB C 27.9 0.2 1
785 . 80 GLU CG C 36.8 0.2 1
786 . 80 GLU N N 123.5 0.2 1
787 . 81 GLY H H 7.90 0.03 1
788 . 81 GLY HA2 H 3.51 0.03 2
789 . 81 GLY HA3 H 4.04 0.03 2
790 . 81 GLY C C 175.0 0.2 1
791 . 81 GLY CA C 45.8 0.2 1
792 . 81 GLY N N 104.2 0.2 1
793 . 82 ARG H H 8.00 0.03 1
794 . 82 ARG HA H 4.44 0.03 1
795 . 82 ARG HB2 H 1.38 0.03 1
796 . 82 ARG HB3 H 1.38 0.03 1
797 . 82 ARG HG2 H 1.20 0.03 1
798 . 82 ARG HG3 H 1.20 0.03 1
799 . 82 ARG HD2 H 2.97 0.03 1
800 . 82 ARG HD3 H 2.97 0.03 1
801 . 82 ARG C C 175.8 0.2 1
802 . 82 ARG CA C 57.9 0.2 1
803 . 82 ARG CB C 34.5 0.2 1
804 . 82 ARG CG C 26.9 0.2 1
805 . 82 ARG CD C 43.4 0.2 1
806 . 82 ARG N N 117.4 0.2 1
807 . 83 PHE H H 7.66 0.03 1
808 . 83 PHE HA H 6.28 0.03 1
809 . 83 PHE HB2 H 2.71 0.03 2
810 . 83 PHE HB3 H 3.14 0.03 2
811 . 83 PHE HD1 H 7.14 0.03 1
812 . 83 PHE HD2 H 7.14 0.03 1
813 . 83 PHE HE1 H 6.92 0.03 1
814 . 83 PHE HE2 H 6.92 0.03 1
815 . 83 PHE C C 175.2 0.2 1
816 . 83 PHE CA C 56.0 0.2 1
817 . 83 PHE CB C 44.4 0.2 1
818 . 83 PHE N N 115.3 0.2 1
819 . 84 THR H H 9.46 0.03 1
820 . 84 THR HA H 4.99 0.03 1
821 . 84 THR HB H 3.70 0.03 1
822 . 84 THR HG2 H 1.28 0.03 1
823 . 84 THR C C 172.1 0.2 1
824 . 84 THR CA C 62.4 0.2 1
825 . 84 THR CB C 72.6 0.2 1
826 . 84 THR CG2 C 23.0 0.2 1
827 . 84 THR N N 118.3 0.2 1
828 . 85 VAL H H 9.15 0.03 1
829 . 85 VAL HA H 4.60 0.03 1
830 . 85 VAL HB H 1.89 0.03 1
831 . 85 VAL HG1 H 0.75 0.03 2
832 . 85 VAL HG2 H 0.45 0.03 2
833 . 85 VAL C C 175.0 0.2 1
834 . 85 VAL CA C 61.5 0.2 1
835 . 85 VAL CB C 33.0 0.2 1
836 . 85 VAL CG1 C 20.7 0.2 1
837 . 85 VAL CG2 C 21.6 0.2 1
838 . 85 VAL N N 127.5 0.2 1
839 . 86 ILE H H 9.05 0.03 1
840 . 86 ILE HA H 5.23 0.03 1
841 . 86 ILE HB H 1.60 0.03 1
842 . 86 ILE HG12 H 1.38 0.03 2
843 . 86 ILE HG13 H 1.01 0.03 2
844 . 86 ILE HG2 H 0.76 0.03 1
845 . 86 ILE HD1 H 0.47 0.03 1
846 . 86 ILE C C 173.6 0.2 1
847 . 86 ILE CA C 58.8 0.2 1
848 . 86 ILE CB C 40.0 0.2 1
849 . 86 ILE CG2 C 16.7 0.2 1
850 . 86 ILE CD1 C 12.5 0.2 1
851 . 86 ILE N N 128.7 0.2 1
852 . 87 ARG H H 9.18 0.03 1
853 . 87 ARG HA H 5.31 0.03 1
854 . 87 ARG HB2 H 1.01 0.03 2
855 . 87 ARG HB3 H 1.61 0.03 2
856 . 87 ARG HG2 H 0.93 0.03 1
857 . 87 ARG HG3 H 0.93 0.03 1
858 . 87 ARG HD3 H 2.20 0.03 2
859 . 87 ARG C C 174.2 0.2 1
860 . 87 ARG CA C 53.0 0.2 1
861 . 87 ARG CB C 35.0 0.2 1
862 . 87 ARG CG C 25.8 0.2 1
863 . 87 ARG CD C 43.7 0.2 1
864 . 87 ARG N N 129.1 0.2 1
865 . 88 ARG H H 8.89 0.03 1
866 . 88 ARG HA H 5.43 0.03 1
867 . 88 ARG HB2 H 1.39 0.03 2
868 . 88 ARG HB3 H 1.86 0.03 2
869 . 88 ARG HG2 H 1.26 0.03 1
870 . 88 ARG HG3 H 1.26 0.03 1
871 . 88 ARG HD2 H 2.86 0.03 2
872 . 88 ARG HD3 H 3.12 0.03 2
873 . 88 ARG C C 176.8 0.2 1
874 . 88 ARG CA C 57.7 0.2 1
875 . 88 ARG CB C 32.1 0.2 1
876 . 88 ARG CG C 28.2 0.2 1
877 . 88 ARG CD C 43.4 0.2 1
878 . 88 ARG N N 127.0 0.2 1
879 . 89 GLY H H 10.14 0.03 1
880 . 89 GLY HA2 H 3.79 0.03 2
881 . 89 GLY HA3 H 4.10 0.03 2
882 . 89 GLY CA C 44.9 0.2 1
883 . 89 GLY N N 117.1 0.2 1
884 . 91 LYS HA H 4.47 0.03 1
885 . 91 LYS HB2 H 1.82 0.03 1
886 . 91 LYS HB3 H 1.82 0.03 1
887 . 91 LYS HG2 H 1.64 0.03 1
888 . 91 LYS HG3 H 1.64 0.03 1
889 . 91 LYS HD2 H 1.30 0.03 1
890 . 91 LYS HD3 H 1.30 0.03 1
891 . 91 LYS HE2 H 2.93 0.03 1
892 . 91 LYS HE3 H 2.93 0.03 1
893 . 91 LYS C C 175.4 0.2 1
894 . 91 LYS CA C 56.2 0.2 1
895 . 91 LYS CB C 35.2 0.2 1
896 . 91 LYS CG C 24.4 0.2 1
897 . 91 LYS CD C 28.9 0.2 1
898 . 91 LYS CE C 41.8 0.2 1
899 . 92 LYS H H 6.93 0.03 1
900 . 92 LYS HA H 4.39 0.03 1
901 . 92 LYS HB2 H 1.92 0.03 2
902 . 92 LYS HB3 H 2.06 0.03 2
903 . 92 LYS HG2 H 1.73 0.03 1
904 . 92 LYS HG3 H 1.73 0.03 1
905 . 92 LYS HD2 H 1.39 0.03 1
906 . 92 LYS HD3 H 1.39 0.03 1
907 . 92 LYS HE2 H 3.23 0.03 2
908 . 92 LYS HE3 H 2.94 0.03 2
909 . 92 LYS C C 173.3 0.2 1
910 . 92 LYS CA C 56.1 0.2 1
911 . 92 LYS CB C 32.1 0.2 1
912 . 92 LYS CG C 24.5 0.2 1
913 . 92 LYS CD C 28.8 0.2 1
914 . 92 LYS CE C 42.4 0.2 1
915 . 92 LYS N N 120.2 0.2 1
916 . 93 TYR H H 7.79 0.03 1
917 . 93 TYR HA H 5.09 0.03 1
918 . 93 TYR HB2 H 2.71 0.03 1
919 . 93 TYR HB3 H 2.71 0.03 1
920 . 93 TYR HD1 H 6.99 0.03 1
921 . 93 TYR HD2 H 6.99 0.03 1
922 . 93 TYR HE1 H 6.73 0.03 1
923 . 93 TYR HE2 H 6.73 0.03 1
924 . 93 TYR C C 174.7 0.2 1
925 . 93 TYR CA C 58.0 0.2 1
926 . 93 TYR CB C 42.3 0.2 1
927 . 93 TYR N N 123.0 0.2 1
928 . 94 TYR H H 9.17 0.03 1
929 . 94 TYR HA H 4.70 0.03 1
930 . 94 TYR HB2 H 2.46 0.03 2
931 . 94 TYR HB3 H 2.72 0.03 2
932 . 94 TYR HD1 H 6.90 0.03 1
933 . 94 TYR HD2 H 6.90 0.03 1
934 . 94 TYR HE1 H 6.56 0.03 1
935 . 94 TYR HE2 H 6.56 0.03 1
936 . 94 TYR C C 173.7 0.2 1
937 . 94 TYR CA C 56.8 0.2 1
938 . 94 TYR CB C 42.2 0.2 1
939 . 94 TYR N N 115.9 0.2 1
940 . 95 LEU H H 8.62 0.03 1
941 . 95 LEU HA H 4.91 0.03 1
942 . 95 LEU HB2 H 0.89 0.03 2
943 . 95 LEU HB3 H 1.84 0.03 2
944 . 95 LEU HG H 1.26 0.03 1
945 . 95 LEU HD1 H 0.55 0.03 1
946 . 95 LEU HD2 H 0.55 0.03 1
947 . 95 LEU C C 174.5 0.2 1
948 . 95 LEU CA C 53.1 0.2 1
949 . 95 LEU CB C 44.6 0.2 1
950 . 95 LEU CG C 27.2 0.2 1
951 . 95 LEU CD1 C 24.0 0.2 2
952 . 95 LEU CD2 C 25.1 0.2 2
953 . 95 LEU N N 123.2 0.2 1
954 . 96 ILE H H 9.27 0.03 1
955 . 96 ILE HA H 4.94 0.03 1
956 . 96 ILE HB H 2.09 0.03 1
957 . 96 ILE HG12 H 1.58 0.03 2
958 . 96 ILE HG13 H 1.13 0.03 2
959 . 96 ILE HG2 H 0.55 0.03 1
960 . 96 ILE HD1 H 0.66 0.03 1
961 . 96 ILE C C 175.5 0.2 1
962 . 96 ILE CA C 57.7 0.2 1
963 . 96 ILE CB C 36.1 0.2 1
964 . 96 ILE CG1 C 26.9 0.2 1
965 . 96 ILE CG2 C 17.0 0.2 1
966 . 96 ILE CD1 C 9.6 0.2 1
967 . 96 ILE N N 127.2 0.2 1
968 . 97 ARG H H 8.83 0.03 1
969 . 97 ARG HA H 4.92 0.03 1
970 . 97 ARG HB2 H 1.55 0.03 2
971 . 97 ARG HB3 H 1.88 0.03 2
972 . 97 ARG HG2 H 1.44 0.03 1
973 . 97 ARG HG3 H 1.44 0.03 1
974 . 97 ARG HD2 H 3.11 0.03 1
975 . 97 ARG HD3 H 3.11 0.03 1
976 . 97 ARG C C 174.2 0.2 1
977 . 97 ARG CA C 53.7 0.2 1
978 . 97 ARG CB C 33.1 0.2 1
979 . 97 ARG CG C 28.7 0.2 1
980 . 97 ARG CD C 43.3 0.2 1
981 . 97 ARG N N 125.4 0.2 1
982 . 98 TYR H H 7.82 0.03 1
983 . 98 TYR HA H 5.12 0.03 1
984 . 98 TYR HB2 H 2.38 0.03 2
985 . 98 TYR HB3 H 3.09 0.03 2
986 . 98 TYR HD1 H 7.00 0.03 1
987 . 98 TYR HD2 H 7.00 0.03 1
988 . 98 TYR HE1 H 6.53 0.03 1
989 . 98 TYR HE2 H 6.53 0.03 1
990 . 98 TYR C C 175.6 0.2 1
991 . 98 TYR CA C 57.1 0.2 1
992 . 98 TYR CB C 40.0 0.2 1
993 . 98 TYR N N 117.8 0.2 1
994 . 99 ALA H H 7.94 0.03 1
995 . 99 ALA HA H 4.25 0.03 1
996 . 99 ALA HB H 1.22 0.03 1
997 . 99 ALA C C 176.7 0.2 1
998 . 99 ALA CA C 51.7 0.2 1
999 . 99 ALA CB C 19.7 0.2 1
1000 . 99 ALA N N 124.9 0.2 1
1001 . 100 LEU H H 8.25 0.03 1
1002 . 100 LEU HA H 4.23 0.03 1
1003 . 100 LEU HB2 H 1.45 0.03 1
1004 . 100 LEU HB3 H 1.45 0.03 1
1005 . 100 LEU HG H 1.46 0.03 1
1006 . 100 LEU HD2 H 0.75 0.03 2
1007 . 100 LEU C C 176.9 0.2 1
1008 . 100 LEU CA C 54.6 0.2 1
1009 . 100 LEU CB C 42.2 0.2 1
1010 . 100 LEU CG C 26.8 0.2 1
1011 . 100 LEU CD1 C 23.5 0.2 2
1012 . 100 LEU CD2 C 24.6 0.2 2
1013 . 100 LEU N N 121.8 0.2 1
1014 . 101 GLU H H 8.31 0.03 1
1015 . 101 GLU N N 121.4 0.2 1
1016 . 102 HIS H H 7.94 0.03 1
1017 . 102 HIS N N 119.9 0.2 1
stop_
loop_
_Atom_shift_assign_ID_ambiguity
431
'430,429'
stop_
save_