data_7127
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Fibronectin 2F3 chemical shift assignments
;
_BMRB_accession_number 7127
_BMRB_flat_file_name bmr7127.str
_Entry_type original
_Submission_date 2006-05-22
_Accession_date 2006-05-22
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details 'Backbone and side chain 1H, 13C and 15N chemical shift assignments of the second type III domain of human Fibronectin'
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Vakonakis Ioannis . .
2 Campbell Iain D. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 523
"13C chemical shifts" 318
"15N chemical shifts" 97
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2007-05-29 original author .
stop_
_Original_release_date 2007-05-29
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Interdomain association in fibronectin: insight into cryptic sites and fibrillogenesis.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 17464288
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Vakonakis Ioannis . .
2 Staunton David . .
3 Rooney Luke . .
4 Campbell Iain D. .
stop_
_Journal_abbreviation 'EMBO J.'
_Journal_volume 26
_Journal_issue 10
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 2575
_Page_last 2583
_Year 2007
_Details .
loop_
_Keyword
'Protein structure'
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 2F3
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
2F3 $Fibronectin_2F3
stop_
_System_molecular_weight 9834
_System_physical_state native
_System_oligomer_state protein
_System_paramagnetic no
_System_thiol_state 'not present'
loop_
_Magnetic_equivalence_ID
_Magnetically_equivalent_system_component
1 2F3
stop_
_Database_query_date .
_Details 'Seconf type III domain of human Fibronectin'
save_
########################
# Monomeric polymers #
########################
save_Fibronectin_2F3
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 2F3
_Molecular_mass 9833.7
_Mol_thiol_state 'not present'
loop_
_Biological_function
'Structural protein'
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 95
_Mol_residue_sequence
;
GPLGSHLVATSESVTEITAS
SFVVSWVSASDTVSGFRVEY
ELSEEGDEPQYLDLPSTATS
VNIPDLLPGRKYIVNVYQIS
EDGEQSLILSTSQTT
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 GLY 2 2 PRO 3 3 LEU 4 4 GLY 5 5 SER
6 6 HIS 7 7 LEU 8 8 VAL 9 9 ALA 10 10 THR
11 11 SER 12 12 GLU 13 13 SER 14 14 VAL 15 15 THR
16 16 GLU 17 17 ILE 18 18 THR 19 19 ALA 20 20 SER
21 21 SER 22 22 PHE 23 23 VAL 24 24 VAL 25 25 SER
26 26 TRP 27 27 VAL 28 28 SER 29 29 ALA 30 30 SER
31 31 ASP 32 32 THR 33 33 VAL 34 34 SER 35 35 GLY
36 36 PHE 37 37 ARG 38 38 VAL 39 39 GLU 40 40 TYR
41 41 GLU 42 42 LEU 43 43 SER 44 44 GLU 45 45 GLU
46 46 GLY 47 47 ASP 48 48 GLU 49 49 PRO 50 50 GLN
51 51 TYR 52 52 LEU 53 53 ASP 54 54 LEU 55 55 PRO
56 56 SER 57 57 THR 58 58 ALA 59 59 THR 60 60 SER
61 61 VAL 62 62 ASN 63 63 ILE 64 64 PRO 65 65 ASP
66 66 LEU 67 67 LEU 68 68 PRO 69 69 GLY 70 70 ARG
71 71 LYS 72 72 TYR 73 73 ILE 74 74 VAL 75 75 ASN
76 76 VAL 77 77 TYR 78 78 GLN 79 79 ILE 80 80 SER
81 81 GLU 82 82 ASP 83 83 GLY 84 84 GLU 85 85 GLN
86 86 SER 87 87 LEU 88 88 ILE 89 89 LEU 90 90 SER
91 91 THR 92 92 SER 93 93 GLN 94 94 THR 95 95 THR
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-03-02
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
BMRB 7128 Fibronectin_1F3-2F3 95.79 201 98.90 98.90 2.92e-52
PDB 2H41 "Solution Structure Of The Second Type Iii Domain Of Human Fibronectin: Minimized Average Structure" 100.00 95 100.00 100.00 4.90e-59
PDB 2H45 "Solution Structure Of The Second Type Iii Domain Of Human Fibronectin: Ensemble Of 25 Structures" 100.00 95 100.00 100.00 4.90e-59
PDB 2HA1 "Complex Of The First And Second Type Iii Domains Of Human Fibronectin In Solution" 95.79 201 98.90 98.90 2.92e-52
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Tissue
$Fibronectin_2F3 Human 9606 Eukaryota Metazoa Homo sapiens 'Extracellular matrix'
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Variant
_Vector_type
_Vector_name
_Vendor_name
$Fibronectin_2F3 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) RP+ plamid pGEX-6P-3 Amersham
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details 'U-15N 2F3, 20mM NaCl, 20mM NaPi, pH 7.0, 5% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$Fibronectin_2F3 2 mM 1.5 2.5 [U-15N]
NaCl 20 mM . . .
NaPi 20 mM . . .
D2O 5 % . . .
H2O 95 % . . .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details 'U-13C,15N 2F3, 20mM NaCl, 20mM NaPi pH 7.0, 5% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$Fibronectin_2F3 1.5 mM 1.5 1.5 '[U-13C; U-15N]'
NaCl 20 mM . . .
NaPi 20 mM . . .
D2O 5 % . . .
H2O 95 % . . .
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name 'Omega Spectrometer Operating Software'
_Version 'Beta 6.0.3b2'
loop_
_Vendor
_Address
_Electronic_address
Bruker . .
stop_
loop_
_Task
'Data collection'
stop_
_Details .
save_
save_software_2
_Saveframe_category software
_Name NMRPipe
_Version '2.3 Rev 2005.319.11.22'
loop_
_Vendor
_Address
_Electronic_address
NIH . .
stop_
loop_
_Task
'Data processing'
stop_
_Details .
save_
save_software_3
_Saveframe_category software
_Name PIPP
_Version 4.3.7
loop_
_Vendor
_Address
_Electronic_address
NIH
;
Dan Garrett NIH/NIDDK/LCP Bldg 5, Rm B1-27
5 Center Dr MSC 0510 Bethesda, MD 20892-0510
;
.
stop_
loop_
_Task
'Data analysis'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_600MHz_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer 'home built'
_Model .
_Field_strength 600
_Details 'Home build consoles controlled by GE/Bruker Omega software & computers'
save_
save_500MHz_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer 'home built'
_Model .
_Field_strength 500
_Details 'Home build consoles controlled by GE/Bruker Omega software & computers'
save_
#############################
# NMR applied experiments #
#############################
save_15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '15N HSQC'
_Sample_label $sample_1
save_
save_CBCA(CO)NH_2
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCA(CO)NH
_Sample_label $sample_2
save_
save_CBCANH_3
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCANH
_Sample_label $sample_2
save_
save_C(CO)NH_4
_Saveframe_category NMR_applied_experiment
_Experiment_name C(CO)NH
_Sample_label $sample_2
save_
save_H(CCO)NH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name H(CCO)NH
_Sample_label $sample_2
save_
save_HC(C)H-COSY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name HC(C)H-COSY
_Sample_label $sample_2
save_
save_HCHC_4D_NOESY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name 'HCHC 4D NOESY'
_Sample_label $sample_2
save_
save_HBHA(CO)NH_8
_Saveframe_category NMR_applied_experiment
_Experiment_name HBHA(CO)NH
_Sample_label $sample_2
save_
save_HNHA_9
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_conditions_1
_Saveframe_category sample_conditions
_Details '20mM NaCl, 20mM NaPi, pH 7.0 (uncorrected), 30 C, atmospheric pressure, 5% D2O'
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 160 10 mM
pH 7.0 0.1 pH
pressure 1 0 atm
temperature 303 0.5 K
stop_
save_
save_conditions_2
_Saveframe_category sample_conditions
_Details '20mM NaCl, 20mM NaPi pH 7.0 (uncorrected), 30 C, atmospheric pressure, 100% D2O'
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 160 10 mM
pH 7.0 0.1 pH
pressure 1 0 atm
temperature 303 0.5 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_referencing
_Saveframe_category chemical_shift_reference
_Details 'Referenced against internal DSS'
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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $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_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details '1H, 13C and 15N backbone and side chain assignments'
loop_
_Software_label
$software_1
$software_2
$software_3
stop_
loop_
_Experiment_label
15N_HSQC
CBCA(CO)NH
CBCANH
C(CO)NH
H(CCO)NH
HBHA(CO)NH
HNHA
HC(C)H-COSY
HCHC_4D_NOESY
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $conditions_1
_Chem_shift_reference_set_label $chemical_shift_referencing
_Mol_system_component_name 2F3
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 GLY HA2 H 3.97 0.02 1
2 1 1 GLY HA3 H 3.97 0.02 1
3 1 1 GLY CA C 43.61 0.10 1
4 2 2 PRO HA H 4.50 0.02 1
5 2 2 PRO HB2 H 1.97 0.02 1
6 2 2 PRO HB3 H 2.33 0.02 1
7 2 2 PRO HG2 H 2.03 0.02 1
8 2 2 PRO HG3 H 2.03 0.02 1
9 2 2 PRO HD2 H 3.59 0.02 1
10 2 2 PRO HD3 H 3.59 0.02 1
11 2 2 PRO CA C 63.16 0.10 1
12 2 2 PRO CB C 32.35 0.10 1
13 2 2 PRO CG C 27.09 0.10 1
14 2 2 PRO CD C 49.69 0.10 1
15 3 3 LEU H H 8.49 0.02 1
16 3 3 LEU HA H 4.38 0.02 1
17 3 3 LEU HB2 H 1.69 0.02 1
18 3 3 LEU HB3 H 1.63 0.02 1
19 3 3 LEU HG H 1.69 0.02 1
20 3 3 LEU HD1 H 0.96 0.02 1
21 3 3 LEU HD2 H 0.91 0.02 1
22 3 3 LEU CA C 55.46 0.10 1
23 3 3 LEU CB C 42.43 0.10 1
24 3 3 LEU CG C 27.08 0.10 1
25 3 3 LEU CD1 C 24.91 0.10 1
26 3 3 LEU CD2 C 23.62 0.10 1
27 3 3 LEU N N 122.44 0.10 1
28 4 4 GLY H H 8.39 0.02 1
29 4 4 GLY HA2 H 4.00 0.02 1
30 4 4 GLY HA3 H 4.00 0.02 1
31 4 4 GLY CA C 45.43 0.10 1
32 4 4 GLY N N 109.67 0.10 1
33 5 5 SER H H 8.19 0.02 1
34 5 5 SER HA H 4.44 0.02 1
35 5 5 SER HB2 H 3.93 0.02 1
36 5 5 SER HB3 H 3.93 0.02 1
37 5 5 SER CA C 58.60 0.10 1
38 5 5 SER CB C 63.95 0.10 1
39 5 5 SER N N 115.62 0.10 1
40 6 6 HIS HA H 4.66 0.02 1
41 6 6 HIS HB2 H 3.12 0.02 1
42 6 6 HIS HB3 H 3.12 0.02 1
43 6 6 HIS HD2 H 6.83 0.02 1
44 6 6 HIS HE1 H 8.10 0.02 1
45 6 6 HIS CA C 56.43 0.10 1
46 6 6 HIS CB C 30.57 0.10 1
47 6 6 HIS CD2 C 119.59 0.10 1
48 6 6 HIS CE1 C 134.60 0.10 1
49 7 7 LEU H H 7.99 0.02 1
50 7 7 LEU HA H 4.34 0.02 1
51 7 7 LEU HB2 H 1.55 0.02 1
52 7 7 LEU HB3 H 1.59 0.02 1
53 7 7 LEU HG H 1.36 0.02 1
54 7 7 LEU HD1 H 0.90 0.02 1
55 7 7 LEU HD2 H 0.84 0.02 1
56 7 7 LEU CA C 55.19 0.10 1
57 7 7 LEU CB C 42.39 0.10 1
58 7 7 LEU CG C 26.85 0.10 1
59 7 7 LEU CD1 C 25.00 0.10 1
60 7 7 LEU CD2 C 23.51 0.10 1
61 7 7 LEU N N 123.15 0.10 1
62 8 8 VAL H H 7.97 0.02 1
63 8 8 VAL HA H 4.13 0.02 1
64 8 8 VAL HB H 2.07 0.02 1
65 8 8 VAL HG1 H 0.98 0.02 1
66 8 8 VAL HG2 H 0.94 0.02 1
67 8 8 VAL CA C 62.06 0.10 1
68 8 8 VAL CB C 32.96 0.10 1
69 8 8 VAL CG1 C 21.14 0.10 1
70 8 8 VAL CG2 C 21.22 0.10 1
71 8 8 VAL N N 120.90 0.10 1
72 9 9 ALA H H 8.38 0.02 1
73 9 9 ALA HA H 4.45 0.02 1
74 9 9 ALA HB H 1.43 0.02 1
75 9 9 ALA CA C 52.47 0.10 1
76 9 9 ALA CB C 19.46 0.10 1
77 9 9 ALA N N 128.03 0.10 1
78 10 10 THR H H 8.15 0.02 1
79 10 10 THR HA H 4.41 0.02 1
80 10 10 THR HB H 4.31 0.02 1
81 10 10 THR HG2 H 1.24 0.02 1
82 10 10 THR CA C 61.71 0.10 1
83 10 10 THR CB C 69.95 0.10 1
84 10 10 THR CG2 C 21.63 0.10 1
85 10 10 THR N N 113.45 0.10 1
86 11 11 SER H H 8.31 0.02 1
87 11 11 SER HA H 4.51 0.02 1
88 11 11 SER HB2 H 3.88 0.02 1
89 11 11 SER HB3 H 3.88 0.02 1
90 11 11 SER CA C 58.49 0.10 1
91 11 11 SER CB C 63.92 0.10 1
92 11 11 SER N N 117.59 0.10 1
93 12 12 GLU H H 8.45 0.02 1
94 12 12 GLU HA H 4.36 0.02 1
95 12 12 GLU HB2 H 1.97 0.02 1
96 12 12 GLU HB3 H 2.11 0.02 1
97 12 12 GLU HG2 H 2.28 0.02 1
98 12 12 GLU HG3 H 2.28 0.02 1
99 12 12 GLU CA C 56.83 0.10 1
100 12 12 GLU CB C 30.33 0.10 1
101 12 12 GLU CG C 36.37 0.10 1
102 12 12 GLU N N 122.50 0.10 1
103 13 13 SER H H 8.27 0.02 1
104 13 13 SER HA H 4.51 0.02 1
105 13 13 SER HB2 H 3.84 0.02 1
106 13 13 SER HB3 H 3.84 0.02 1
107 13 13 SER CA C 58.49 0.10 1
108 13 13 SER CB C 63.90 0.10 1
109 13 13 SER N N 116.47 0.10 1
110 14 14 VAL H H 8.12 0.02 1
111 14 14 VAL HA H 4.33 0.02 1
112 14 14 VAL HB H 2.13 0.02 1
113 14 14 VAL HG1 H 0.94 0.02 1
114 14 14 VAL HG2 H 0.95 0.02 1
115 14 14 VAL CA C 62.28 0.10 1
116 14 14 VAL CB C 32.83 0.10 1
117 14 14 VAL CG1 C 21.31 0.10 1
118 14 14 VAL CG2 C 20.50 0.10 1
119 14 14 VAL N N 121.90 0.10 1
120 15 15 THR H H 8.26 0.02 1
121 15 15 THR HA H 4.39 0.02 1
122 15 15 THR HB H 4.20 0.02 1
123 15 15 THR HG2 H 1.20 0.02 1
124 15 15 THR CA C 61.80 0.10 1
125 15 15 THR CB C 70.08 0.10 1
126 15 15 THR CG2 C 21.73 0.10 1
127 15 15 THR N N 117.98 0.10 1
128 16 16 GLU H H 8.37 0.02 1
129 16 16 GLU HA H 4.33 0.02 1
130 16 16 GLU HB2 H 1.95 0.02 1
131 16 16 GLU HB3 H 2.04 0.02 1
132 16 16 GLU HG2 H 2.24 0.02 1
133 16 16 GLU HG3 H 2.24 0.02 1
134 16 16 GLU CA C 56.50 0.10 1
135 16 16 GLU CB C 30.39 0.10 1
136 16 16 GLU CG C 36.27 0.10 1
137 16 16 GLU N N 123.38 0.10 1
138 17 17 ILE H H 8.23 0.02 1
139 17 17 ILE HA H 4.28 0.02 1
140 17 17 ILE HB H 1.87 0.02 1
141 17 17 ILE HG12 H 1.50 0.02 1
142 17 17 ILE HG13 H 1.19 0.02 1
143 17 17 ILE HG2 H 0.93 0.02 1
144 17 17 ILE HD1 H 0.87 0.02 1
145 17 17 ILE CA C 61.20 0.10 1
146 17 17 ILE CB C 38.82 0.10 1
147 17 17 ILE CG1 C 27.42 0.10 1
148 17 17 ILE CG2 C 17.69 0.10 1
149 17 17 ILE CD1 C 12.98 0.10 1
150 17 17 ILE N N 122.37 0.10 1
151 18 18 THR H H 8.33 0.02 1
152 18 18 THR HA H 4.43 0.02 1
153 18 18 THR HB H 4.25 0.02 1
154 18 18 THR HG2 H 1.21 0.02 1
155 18 18 THR CA C 61.48 0.10 1
156 18 18 THR CB C 70.13 0.10 1
157 18 18 THR CG2 C 21.53 0.10 1
158 18 18 THR N N 119.13 0.10 1
159 19 19 ALA H H 8.27 0.02 1
160 19 19 ALA HA H 4.50 0.02 1
161 19 19 ALA HB H 1.47 0.02 1
162 19 19 ALA CA C 52.51 0.10 1
163 19 19 ALA CB C 20.06 0.10 1
164 19 19 ALA N N 125.65 0.10 1
165 20 20 SER H H 8.41 0.02 1
166 20 20 SER HA H 4.63 0.02 1
167 20 20 SER HB2 H 3.79 0.02 1
168 20 20 SER HB3 H 3.73 0.02 1
169 20 20 SER CA C 58.06 0.10 1
170 20 20 SER CB C 64.61 0.10 1
171 20 20 SER N N 115.40 0.10 1
172 21 21 SER H H 8.05 0.02 1
173 21 21 SER HA H 4.83 0.02 1
174 21 21 SER HB2 H 3.71 0.02 1
175 21 21 SER HB3 H 3.76 0.02 1
176 21 21 SER CA C 57.60 0.10 1
177 21 21 SER CB C 65.59 0.10 1
178 21 21 SER N N 115.22 0.10 1
179 22 22 PHE H H 7.79 0.02 1
180 22 22 PHE HA H 4.79 0.02 1
181 22 22 PHE HB2 H 3.11 0.02 1
182 22 22 PHE HB3 H 2.95 0.02 1
183 22 22 PHE HD1 H 6.83 0.02 1
184 22 22 PHE HD2 H 6.83 0.02 1
185 22 22 PHE HE1 H 6.83 0.02 1
186 22 22 PHE HE2 H 6.83 0.02 1
187 22 22 PHE HZ H 6.75 0.02 1
188 22 22 PHE CA C 56.80 0.10 1
189 22 22 PHE CB C 40.57 0.10 1
190 22 22 PHE CD1 C 131.88 0.10 1
191 22 22 PHE CD2 C 131.88 0.10 1
192 22 22 PHE CE1 C 131.29 0.10 1
193 22 22 PHE CE2 C 131.29 0.10 1
194 22 22 PHE CZ C 128.60 0.10 1
195 22 22 PHE N N 118.12 0.10 1
196 23 23 VAL H H 8.24 0.02 1
197 23 23 VAL HA H 4.92 0.02 1
198 23 23 VAL HB H 1.81 0.02 1
199 23 23 VAL HG1 H 0.70 0.02 1
200 23 23 VAL HG2 H 0.83 0.02 1
201 23 23 VAL CA C 60.90 0.10 1
202 23 23 VAL CB C 33.88 0.10 1
203 23 23 VAL CG1 C 20.84 0.10 1
204 23 23 VAL CG2 C 21.63 0.10 1
205 23 23 VAL N N 122.71 0.10 1
206 24 24 VAL H H 8.39 0.02 1
207 24 24 VAL HA H 4.48 0.02 1
208 24 24 VAL HB H 1.96 0.02 1
209 24 24 VAL HG1 H 1.01 0.02 1
210 24 24 VAL HG2 H 0.95 0.02 1
211 24 24 VAL CA C 60.55 0.10 1
212 24 24 VAL CB C 34.76 0.10 1
213 24 24 VAL CG1 C 21.47 0.10 1
214 24 24 VAL CG2 C 21.69 0.10 1
215 24 24 VAL N N 126.16 0.10 1
216 25 25 SER H H 8.12 0.02 1
217 25 25 SER HA H 4.83 0.02 1
218 25 25 SER HB2 H 3.59 0.02 1
219 25 25 SER HB3 H 3.59 0.02 1
220 25 25 SER CA C 57.30 0.10 1
221 25 25 SER CB C 66.14 0.10 1
222 25 25 SER N N 119.08 0.10 1
223 26 26 TRP H H 7.75 0.02 1
224 26 26 TRP HA H 4.95 0.02 1
225 26 26 TRP HB2 H 2.97 0.02 1
226 26 26 TRP HB3 H 3.15 0.02 1
227 26 26 TRP HD1 H 6.28 0.02 1
228 26 26 TRP HE1 H 6.53 0.02 1
229 26 26 TRP HE3 H 6.83 0.02 1
230 26 26 TRP HZ2 H 6.27 0.02 1
231 26 26 TRP HZ3 H 6.57 0.02 1
232 26 26 TRP HH2 H 6.37 0.02 1
233 26 26 TRP CA C 56.27 0.10 1
234 26 26 TRP CB C 30.68 0.10 1
235 26 26 TRP CD1 C 125.29 0.10 1
236 26 26 TRP CE3 C 119.87 0.10 1
237 26 26 TRP CZ2 C 112.92 0.10 1
238 26 26 TRP CZ3 C 121.14 0.10 1
239 26 26 TRP CH2 C 122.76 0.10 1
240 26 26 TRP N N 118.69 0.10 1
241 26 26 TRP NE1 N 126.53 0.10 1
242 27 27 VAL H H 8.05 0.02 1
243 27 27 VAL HA H 4.28 0.02 1
244 27 27 VAL HB H 2.05 0.02 1
245 27 27 VAL HG1 H 0.94 0.02 1
246 27 27 VAL HG2 H 0.94 0.02 1
247 27 27 VAL CA C 61.20 0.10 1
248 27 27 VAL CB C 34.03 0.10 1
249 27 27 VAL CG1 C 20.60 0.10 1
250 27 27 VAL CG2 C 20.60 0.10 1
251 27 27 VAL N N 116.77 0.10 1
252 28 28 SER H H 8.63 0.02 1
253 28 28 SER HA H 4.65 0.02 1
254 28 28 SER HB2 H 4.09 0.02 1
255 28 28 SER HB3 H 4.09 0.02 1
256 28 28 SER CA C 58.11 0.10 1
257 28 28 SER CB C 64.35 0.10 1
258 28 28 SER N N 119.26 0.10 1
259 29 29 ALA H H 8.96 0.02 1
260 29 29 ALA HA H 4.65 0.02 1
261 29 29 ALA HB H 1.54 0.02 1
262 29 29 ALA CA C 52.17 0.10 1
263 29 29 ALA CB C 19.94 0.10 1
264 29 29 ALA N N 128.33 0.10 1
265 30 30 SER H H 8.03 0.02 1
266 30 30 SER HA H 4.63 0.02 1
267 30 30 SER HB2 H 3.74 0.02 1
268 30 30 SER HB3 H 3.96 0.02 1
269 30 30 SER CA C 57.78 0.10 1
270 30 30 SER CB C 64.23 0.10 1
271 30 30 SER N N 113.58 0.10 1
272 31 31 ASP H H 8.53 0.02 1
273 31 31 ASP HA H 4.76 0.02 1
274 31 31 ASP HB2 H 2.78 0.02 1
275 31 31 ASP HB3 H 2.78 0.02 1
276 31 31 ASP CA C 54.86 0.10 1
277 31 31 ASP CB C 41.17 0.10 1
278 31 31 ASP N N 122.43 0.10 1
279 32 32 THR H H 8.11 0.02 1
280 32 32 THR HA H 4.48 0.02 1
281 32 32 THR HB H 4.41 0.02 1
282 32 32 THR HG2 H 1.18 0.02 1
283 32 32 THR CA C 61.01 0.10 1
284 32 32 THR CB C 69.10 0.10 1
285 32 32 THR CG2 C 21.63 0.10 1
286 32 32 THR N N 111.34 0.10 1
287 33 33 VAL H H 7.57 0.02 1
288 33 33 VAL HA H 4.18 0.02 1
289 33 33 VAL HB H 2.05 0.02 1
290 33 33 VAL HG1 H 0.68 0.02 1
291 33 33 VAL HG2 H 0.74 0.02 1
292 33 33 VAL CA C 61.81 0.10 1
293 33 33 VAL CB C 33.73 0.10 1
294 33 33 VAL CG1 C 21.76 0.10 1
295 33 33 VAL CG2 C 21.26 0.10 1
296 33 33 VAL N N 120.48 0.10 1
297 34 34 SER H H 9.08 0.02 1
298 34 34 SER HA H 4.62 0.02 1
299 34 34 SER HB2 H 3.64 0.02 1
300 34 34 SER HB3 H 3.64 0.02 1
301 34 34 SER CA C 59.03 0.10 1
302 34 34 SER CB C 64.67 0.10 1
303 34 34 SER N N 119.02 0.10 1
304 35 35 GLY H H 7.37 0.02 1
305 35 35 GLY HA2 H 3.56 0.02 1
306 35 35 GLY HA3 H 4.22 0.02 1
307 35 35 GLY CA C 44.59 0.10 1
308 35 35 GLY N N 107.92 0.10 1
309 36 36 PHE H H 8.36 0.02 1
310 36 36 PHE HA H 5.48 0.02 1
311 36 36 PHE HB2 H 2.51 0.02 1
312 36 36 PHE HB3 H 2.60 0.02 1
313 36 36 PHE HD1 H 7.14 0.02 1
314 36 36 PHE HD2 H 7.14 0.02 1
315 36 36 PHE HE1 H 7.57 0.02 1
316 36 36 PHE HE2 H 7.57 0.02 1
317 36 36 PHE HZ H 7.59 0.02 1
318 36 36 PHE CA C 56.73 0.10 1
319 36 36 PHE CB C 43.83 0.10 1
320 36 36 PHE CD1 C 132.44 0.10 1
321 36 36 PHE CD2 C 132.44 0.10 1
322 36 36 PHE CE1 C 132.17 0.10 1
323 36 36 PHE CE2 C 132.17 0.10 1
324 36 36 PHE CZ C 129.56 0.10 1
325 36 36 PHE N N 114.26 0.10 1
326 37 37 ARG H H 9.27 0.02 1
327 37 37 ARG HA H 5.48 0.02 1
328 37 37 ARG HB2 H 1.85 0.02 1
329 37 37 ARG HB3 H 1.67 0.02 1
330 37 37 ARG HG2 H 1.48 0.02 1
331 37 37 ARG HG3 H 1.75 0.02 1
332 37 37 ARG HD2 H 2.88 0.02 1
333 37 37 ARG HD3 H 2.88 0.02 1
334 37 37 ARG HE H 8.18 0.02 1
335 37 37 ARG CA C 54.97 0.10 1
336 37 37 ARG CB C 34.20 0.10 1
337 37 37 ARG CG C 27.97 0.10 1
338 37 37 ARG CD C 43.30 0.10 1
339 37 37 ARG N N 123.70 0.10 1
340 37 37 ARG NE N 85.29 0.10 1
341 38 38 VAL H H 9.50 0.02 1
342 38 38 VAL HA H 4.81 0.02 1
343 38 38 VAL HB H 2.14 0.02 1
344 38 38 VAL HG1 H 0.90 0.02 1
345 38 38 VAL HG2 H 0.81 0.02 1
346 38 38 VAL CA C 61.41 0.10 1
347 38 38 VAL CB C 33.50 0.10 1
348 38 38 VAL CG1 C 21.39 0.10 1
349 38 38 VAL CG2 C 22.25 0.10 1
350 38 38 VAL N N 128.45 0.10 1
351 39 39 GLU H H 9.59 0.02 1
352 39 39 GLU HA H 5.43 0.02 1
353 39 39 GLU HB2 H 2.15 0.02 1
354 39 39 GLU HB3 H 2.43 0.02 1
355 39 39 GLU HG2 H 2.08 0.02 1
356 39 39 GLU HG3 H 2.19 0.02 1
357 39 39 GLU CA C 53.88 0.10 1
358 39 39 GLU CB C 34.74 0.10 1
359 39 39 GLU CG C 36.90 0.10 1
360 39 39 GLU N N 129.31 0.10 1
361 40 40 TYR H H 8.92 0.02 1
362 40 40 TYR HA H 6.16 0.02 1
363 40 40 TYR HB2 H 2.77 0.02 1
364 40 40 TYR HB3 H 2.96 0.02 1
365 40 40 TYR HD1 H 6.70 0.02 1
366 40 40 TYR HD2 H 6.70 0.02 1
367 40 40 TYR HE1 H 6.45 0.02 1
368 40 40 TYR HE2 H 6.45 0.02 1
369 40 40 TYR CA C 55.15 0.10 1
370 40 40 TYR CB C 41.69 0.10 1
371 40 40 TYR CD1 C 133.34 0.10 1
372 40 40 TYR CD2 C 133.34 0.10 1
373 40 40 TYR CE1 C 118.15 0.10 1
374 40 40 TYR CE2 C 118.15 0.10 1
375 40 40 TYR N N 120.90 0.10 1
376 41 41 GLU H H 8.82 0.02 1
377 41 41 GLU HA H 4.94 0.02 1
378 41 41 GLU HB2 H 2.07 0.02 1
379 41 41 GLU HB3 H 1.97 0.02 1
380 41 41 GLU HG2 H 2.04 0.02 1
381 41 41 GLU HG3 H 2.22 0.02 1
382 41 41 GLU CA C 54.26 0.10 1
383 41 41 GLU CB C 33.35 0.10 1
384 41 41 GLU CG C 34.69 0.10 1
385 41 41 GLU N N 118.24 0.10 1
386 42 42 LEU H H 9.11 0.02 1
387 42 42 LEU HA H 4.02 0.02 1
388 42 42 LEU HB2 H 1.59 0.02 1
389 42 42 LEU HB3 H 1.39 0.02 1
390 42 42 LEU HG H 1.44 0.02 1
391 42 42 LEU HD1 H 0.77 0.02 1
392 42 42 LEU HD2 H 0.38 0.02 1
393 42 42 LEU CA C 55.20 0.10 1
394 42 42 LEU CB C 42.86 0.10 1
395 42 42 LEU CG C 27.29 0.10 1
396 42 42 LEU CD1 C 25.33 0.10 1
397 42 42 LEU CD2 C 24.36 0.10 1
398 42 42 LEU N N 125.23 0.10 1
399 43 43 SER H H 8.39 0.02 1
400 43 43 SER HA H 4.14 0.02 1
401 43 43 SER HB2 H 3.72 0.02 1
402 43 43 SER HB3 H 3.72 0.02 1
403 43 43 SER CA C 59.91 0.10 1
404 43 43 SER CB C 63.26 0.10 1
405 43 43 SER N N 117.40 0.10 1
406 44 44 GLU H H 8.22 0.02 1
407 44 44 GLU HA H 4.20 0.02 1
408 44 44 GLU HB2 H 2.00 0.02 1
409 44 44 GLU HB3 H 2.14 0.02 1
410 44 44 GLU HG2 H 2.24 0.02 1
411 44 44 GLU HG3 H 2.24 0.02 1
412 44 44 GLU CA C 57.12 0.10 1
413 44 44 GLU CB C 29.96 0.10 1
414 44 44 GLU CG C 36.68 0.10 1
415 44 44 GLU N N 119.25 0.10 1
416 45 45 GLU H H 8.01 0.02 1
417 45 45 GLU HA H 4.28 0.02 1
418 45 45 GLU HB2 H 1.90 0.02 1
419 45 45 GLU HB3 H 2.07 0.02 1
420 45 45 GLU HG2 H 2.24 0.02 1
421 45 45 GLU HG3 H 2.24 0.02 1
422 45 45 GLU CA C 56.88 0.10 1
423 45 45 GLU CB C 30.32 0.10 1
424 45 45 GLU CG C 36.27 0.10 1
425 45 45 GLU N N 118.89 0.10 1
426 46 46 GLY H H 8.48 0.02 1
427 46 46 GLY HA2 H 3.97 0.02 1
428 46 46 GLY HA3 H 3.97 0.02 1
429 46 46 GLY CA C 45.91 0.10 1
430 46 46 GLY N N 109.10 0.10 1
431 47 47 ASP H H 8.18 0.02 1
432 47 47 ASP HA H 4.76 0.02 1
433 47 47 ASP HB2 H 2.64 0.02 1
434 47 47 ASP HB3 H 2.78 0.02 1
435 47 47 ASP CA C 53.77 0.10 1
436 47 47 ASP CB C 42.35 0.10 1
437 47 47 ASP N N 120.75 0.10 1
438 48 48 GLU H H 8.37 0.02 1
439 48 48 GLU HA H 4.67 0.02 1
440 48 48 GLU HB2 H 1.93 0.02 1
441 48 48 GLU HB3 H 2.07 0.02 1
442 48 48 GLU HG2 H 2.34 0.02 1
443 48 48 GLU HG3 H 2.34 0.02 1
444 48 48 GLU CA C 54.28 0.10 1
445 48 48 GLU CB C 30.15 0.10 1
446 48 48 GLU CG C 35.93 0.10 1
447 48 48 GLU N N 121.18 0.10 1
448 49 49 PRO HA H 4.40 0.02 1
449 49 49 PRO HB2 H 1.63 0.02 1
450 49 49 PRO HB3 H 2.10 0.02 1
451 49 49 PRO HG2 H 2.04 0.02 1
452 49 49 PRO HG3 H 1.96 0.02 1
453 49 49 PRO HD2 H 3.69 0.02 1
454 49 49 PRO HD3 H 3.86 0.02 1
455 49 49 PRO CA C 62.99 0.10 1
456 49 49 PRO CB C 32.42 0.10 1
457 49 49 PRO CG C 27.46 0.10 1
458 49 49 PRO CD C 50.86 0.10 1
459 50 50 GLN H H 7.95 0.02 1
460 50 50 GLN HA H 4.33 0.02 1
461 50 50 GLN HB2 H 0.61 0.02 1
462 50 50 GLN HB3 H 1.71 0.02 1
463 50 50 GLN HG2 H 2.19 0.02 1
464 50 50 GLN HG3 H 2.19 0.02 1
465 50 50 GLN HE21 H 6.87 0.02 1
466 50 50 GLN HE22 H 7.50 0.02 1
467 50 50 GLN CA C 54.14 0.10 1
468 50 50 GLN CB C 31.67 0.10 1
469 50 50 GLN CG C 34.88 0.10 1
470 50 50 GLN N N 119.14 0.10 1
471 50 50 GLN NE2 N 112.90 0.10 1
472 51 51 TYR H H 8.07 0.02 1
473 51 51 TYR HA H 6.05 0.02 1
474 51 51 TYR HB2 H 2.74 0.02 1
475 51 51 TYR HB3 H 2.82 0.02 1
476 51 51 TYR HD1 H 6.90 0.02 1
477 51 51 TYR HD2 H 6.90 0.02 1
478 51 51 TYR HE1 H 6.76 0.02 1
479 51 51 TYR HE2 H 6.76 0.02 1
480 51 51 TYR CA C 56.51 0.10 1
481 51 51 TYR CB C 42.97 0.10 1
482 51 51 TYR CD1 C 132.99 0.10 1
483 51 51 TYR CD2 C 132.99 0.10 1
484 51 51 TYR CE1 C 118.36 0.10 1
485 51 51 TYR CE2 C 118.36 0.10 1
486 51 51 TYR N N 114.53 0.10 1
487 52 52 LEU H H 9.28 0.02 1
488 52 52 LEU HA H 4.80 0.02 1
489 52 52 LEU HB2 H 1.69 0.02 1
490 52 52 LEU HB3 H 1.65 0.02 1
491 52 52 LEU HG H 1.81 0.02 1
492 52 52 LEU HD1 H 0.97 0.02 1
493 52 52 LEU HD2 H 1.10 0.02 1
494 52 52 LEU CA C 54.50 0.10 1
495 52 52 LEU CB C 46.06 0.10 1
496 52 52 LEU CG C 27.24 0.10 1
497 52 52 LEU CD1 C 26.65 0.10 1
498 52 52 LEU CD2 C 24.30 0.10 1
499 52 52 LEU N N 122.08 0.10 1
500 53 53 ASP H H 8.68 0.02 1
501 53 53 ASP HA H 5.54 0.02 1
502 53 53 ASP HB2 H 2.62 0.02 1
503 53 53 ASP HB3 H 2.71 0.02 1
504 53 53 ASP CA C 54.37 0.10 1
505 53 53 ASP CB C 42.77 0.10 1
506 53 53 ASP N N 123.47 0.10 1
507 54 54 LEU H H 9.23 0.02 1
508 54 54 LEU HA H 5.20 0.02 1
509 54 54 LEU HB2 H 1.87 0.02 1
510 54 54 LEU HB3 H 1.98 0.02 1
511 54 54 LEU HG H 1.80 0.02 1
512 54 54 LEU HD1 H 1.10 0.02 1
513 54 54 LEU HD2 H 1.12 0.02 1
514 54 54 LEU CA C 51.86 0.10 1
515 54 54 LEU CB C 44.90 0.10 1
516 54 54 LEU CG C 27.80 0.10 1
517 54 54 LEU CD1 C 26.71 0.10 1
518 54 54 LEU CD2 C 23.91 0.10 1
519 54 54 LEU N N 124.06 0.10 1
520 55 55 PRO HA H 5.06 0.02 1
521 55 55 PRO HB2 H 2.31 0.02 1
522 55 55 PRO HB3 H 2.60 0.02 1
523 55 55 PRO HG2 H 2.07 0.02 1
524 55 55 PRO HG3 H 2.25 0.02 1
525 55 55 PRO HD2 H 3.98 0.02 1
526 55 55 PRO HD3 H 3.87 0.02 1
527 55 55 PRO CA C 62.31 0.10 1
528 55 55 PRO CB C 33.64 0.10 1
529 55 55 PRO CG C 27.12 0.10 1
530 55 55 PRO CD C 50.52 0.10 1
531 56 56 SER H H 8.80 0.02 1
532 56 56 SER HA H 3.90 0.02 1
533 56 56 SER HB2 H 3.95 0.02 1
534 56 56 SER HB3 H 3.60 0.02 1
535 56 56 SER CA C 61.10 0.10 1
536 56 56 SER CB C 63.45 0.10 1
537 56 56 SER N N 112.97 0.10 1
538 57 57 THR H H 7.09 0.02 1
539 57 57 THR HA H 4.30 0.02 1
540 57 57 THR HB H 4.55 0.02 1
541 57 57 THR HG2 H 1.32 0.02 1
542 57 57 THR CA C 61.19 0.10 1
543 57 57 THR CB C 69.24 0.10 1
544 57 57 THR CG2 C 22.27 0.10 1
545 57 57 THR N N 107.42 0.10 1
546 58 58 ALA H H 7.88 0.02 1
547 58 58 ALA HA H 4.46 0.02 1
548 58 58 ALA HB H 1.75 0.02 1
549 58 58 ALA CA C 52.96 0.10 1
550 58 58 ALA CB C 21.27 0.10 1
551 58 58 ALA N N 126.35 0.10 1
552 59 59 THR H H 8.02 0.02 1
553 59 59 THR HA H 3.09 0.02 1
554 59 59 THR HB H 4.17 0.02 1
555 59 59 THR HG2 H 0.95 0.02 1
556 59 59 THR CA C 59.63 0.10 1
557 59 59 THR CB C 69.82 0.10 1
558 59 59 THR CG2 C 21.69 0.10 1
559 59 59 THR N N 108.39 0.10 1
560 60 60 SER H H 6.74 0.02 1
561 60 60 SER HA H 4.42 0.02 1
562 60 60 SER HB2 H 3.39 0.02 1
563 60 60 SER HB3 H 3.48 0.02 1
564 60 60 SER CA C 56.73 0.10 1
565 60 60 SER CB C 65.32 0.10 1
566 60 60 SER N N 111.90 0.10 1
567 61 61 VAL H H 8.63 0.02 1
568 61 61 VAL HA H 4.45 0.02 1
569 61 61 VAL HB H 2.31 0.02 1
570 61 61 VAL HG1 H 1.01 0.02 1
571 61 61 VAL HG2 H 1.12 0.02 1
572 61 61 VAL CA C 60.68 0.10 1
573 61 61 VAL CB C 35.00 0.10 1
574 61 61 VAL CG1 C 19.54 0.10 1
575 61 61 VAL CG2 C 22.57 0.10 1
576 61 61 VAL N N 117.35 0.10 1
577 62 62 ASN H H 8.14 0.02 1
578 62 62 ASN HA H 5.06 0.02 1
579 62 62 ASN HB2 H 2.47 0.02 1
580 62 62 ASN HB3 H 2.59 0.02 1
581 62 62 ASN HD21 H 6.53 0.02 1
582 62 62 ASN HD22 H 7.18 0.02 1
583 62 62 ASN CA C 51.77 0.10 1
584 62 62 ASN CB C 39.81 0.10 1
585 62 62 ASN N N 125.12 0.10 1
586 62 62 ASN ND2 N 110.97 0.10 1
587 63 63 ILE H H 8.69 0.02 1
588 63 63 ILE HA H 4.04 0.02 1
589 63 63 ILE HB H 1.18 0.02 1
590 63 63 ILE HG12 H 1.26 0.02 1
591 63 63 ILE HG13 H 0.56 0.02 1
592 63 63 ILE HG2 H -0.12 0.02 1
593 63 63 ILE HD1 H 0.25 0.02 1
594 63 63 ILE CA C 58.55 0.10 1
595 63 63 ILE CB C 37.18 0.10 1
596 63 63 ILE CG1 C 27.30 0.10 1
597 63 63 ILE CG2 C 16.91 0.10 1
598 63 63 ILE CD1 C 12.61 0.10 1
599 63 63 ILE N N 127.36 0.10 1
600 64 64 PRO HA H 4.61 0.02 1
601 64 64 PRO HB2 H 1.96 0.02 1
602 64 64 PRO HB3 H 1.91 0.02 1
603 64 64 PRO HG2 H 1.98 0.02 1
604 64 64 PRO HG3 H 1.85 0.02 1
605 64 64 PRO HD2 H 3.49 0.02 1
606 64 64 PRO HD3 H 3.92 0.02 1
607 64 64 PRO CA C 62.29 0.10 1
608 64 64 PRO CB C 33.33 0.10 1
609 64 64 PRO CG C 25.84 0.10 1
610 64 64 PRO CD C 49.97 0.10 1
611 65 65 ASP H H 8.27 0.02 1
612 65 65 ASP HA H 4.27 0.02 1
613 65 65 ASP HB2 H 2.65 0.02 1
614 65 65 ASP HB3 H 2.83 0.02 1
615 65 65 ASP CA C 55.14 0.10 1
616 65 65 ASP CB C 39.32 0.10 1
617 65 65 ASP N N 113.32 0.10 1
618 66 66 LEU H H 8.10 0.02 1
619 66 66 LEU HA H 4.25 0.02 1
620 66 66 LEU HB2 H 1.17 0.02 1
621 66 66 LEU HB3 H 1.10 0.02 1
622 66 66 LEU HG H 0.99 0.02 1
623 66 66 LEU HD1 H -0.31 0.02 1
624 66 66 LEU HD2 H -0.05 0.02 1
625 66 66 LEU CA C 54.01 0.10 1
626 66 66 LEU CB C 41.21 0.10 1
627 66 66 LEU CG C 25.50 0.10 1
628 66 66 LEU CD1 C 25.69 0.10 1
629 66 66 LEU CD2 C 20.61 0.10 1
630 66 66 LEU N N 117.95 0.10 1
631 67 67 LEU H H 8.35 0.02 1
632 67 67 LEU HA H 4.62 0.02 1
633 67 67 LEU HB2 H 1.80 0.02 1
634 67 67 LEU HB3 H 1.49 0.02 1
635 67 67 LEU HG H 1.85 0.02 1
636 67 67 LEU HD1 H 1.01 0.02 1
637 67 67 LEU HD2 H 0.97 0.02 1
638 67 67 LEU CA C 52.94 0.10 1
639 67 67 LEU CB C 42.28 0.10 1
640 67 67 LEU CG C 27.14 0.10 1
641 67 67 LEU CD1 C 25.74 0.10 1
642 67 67 LEU CD2 C 22.99 0.10 1
643 67 67 LEU N N 123.12 0.10 1
644 68 68 PRO HA H 4.60 0.02 1
645 68 68 PRO HB2 H 1.99 0.02 1
646 68 68 PRO HB3 H 2.30 0.02 1
647 68 68 PRO HG2 H 2.03 0.02 1
648 68 68 PRO HG3 H 2.03 0.02 1
649 68 68 PRO HD2 H 3.72 0.02 1
650 68 68 PRO HD3 H 3.93 0.02 1
651 68 68 PRO CA C 62.54 0.10 1
652 68 68 PRO CB C 32.61 0.10 1
653 68 68 PRO CG C 27.09 0.10 1
654 68 68 PRO CD C 50.73 0.10 1
655 69 69 GLY H H 8.33 0.02 1
656 69 69 GLY HA2 H 3.90 0.02 1
657 69 69 GLY HA3 H 3.90 0.02 1
658 69 69 GLY CA C 47.22 0.10 1
659 69 69 GLY N N 111.08 0.10 1
660 70 70 ARG H H 8.03 0.02 1
661 70 70 ARG HA H 4.72 0.02 1
662 70 70 ARG HB2 H 1.57 0.02 1
663 70 70 ARG HB3 H 1.57 0.02 1
664 70 70 ARG HG2 H 1.44 0.02 1
665 70 70 ARG HG3 H 1.44 0.02 1
666 70 70 ARG HD2 H 3.11 0.02 1
667 70 70 ARG HD3 H 3.19 0.02 1
668 70 70 ARG HE H 7.45 0.02 1
669 70 70 ARG CA C 52.48 0.10 1
670 70 70 ARG CB C 33.35 0.10 1
671 70 70 ARG CG C 26.91 0.10 1
672 70 70 ARG CD C 41.56 0.10 1
673 70 70 ARG N N 118.47 0.10 1
674 70 70 ARG NE N 84.09 0.10 1
675 71 71 LYS H H 8.09 0.02 1
676 71 71 LYS HA H 4.91 0.02 1
677 71 71 LYS HB2 H 1.69 0.02 1
678 71 71 LYS HB3 H 1.81 0.02 1
679 71 71 LYS HG2 H 1.16 0.02 1
680 71 71 LYS HG3 H 1.32 0.02 1
681 71 71 LYS HD2 H 1.65 0.02 1
682 71 71 LYS HD3 H 1.65 0.02 1
683 71 71 LYS HE2 H 2.89 0.02 1
684 71 71 LYS HE3 H 2.89 0.02 1
685 71 71 LYS CA C 56.04 0.10 1
686 71 71 LYS CB C 34.06 0.10 1
687 71 71 LYS CG C 25.47 0.10 1
688 71 71 LYS CD C 29.53 0.10 1
689 71 71 LYS CE C 42.04 0.10 1
690 71 71 LYS N N 120.45 0.10 1
691 72 72 TYR H H 9.11 0.02 1
692 72 72 TYR HA H 5.14 0.02 1
693 72 72 TYR HB2 H 2.82 0.02 1
694 72 72 TYR HB3 H 2.74 0.02 1
695 72 72 TYR HD1 H 7.01 0.02 1
696 72 72 TYR HD2 H 7.01 0.02 1
697 72 72 TYR HE1 H 6.96 0.02 1
698 72 72 TYR HE2 H 6.96 0.02 1
699 72 72 TYR CA C 57.72 0.10 1
700 72 72 TYR CB C 42.13 0.10 1
701 72 72 TYR CD1 C 132.71 0.10 1
702 72 72 TYR CD2 C 132.71 0.10 1
703 72 72 TYR CE1 C 119.03 0.10 1
704 72 72 TYR CE2 C 119.03 0.10 1
705 72 72 TYR N N 125.70 0.10 1
706 73 73 ILE H H 9.28 0.02 1
707 73 73 ILE HA H 4.57 0.02 1
708 73 73 ILE HB H 1.89 0.02 1
709 73 73 ILE HG12 H 1.53 0.02 1
710 73 73 ILE HG13 H 1.23 0.02 1
711 73 73 ILE HG2 H 0.95 0.02 1
712 73 73 ILE HD1 H 0.85 0.02 1
713 73 73 ILE CA C 60.26 0.10 1
714 73 73 ILE CB C 39.21 0.10 1
715 73 73 ILE CG1 C 27.78 0.10 1
716 73 73 ILE CG2 C 17.60 0.10 1
717 73 73 ILE CD1 C 12.50 0.10 1
718 73 73 ILE N N 122.09 0.10 1
719 74 74 VAL H H 8.62 0.02 1
720 74 74 VAL HA H 5.09 0.02 1
721 74 74 VAL HB H 1.85 0.02 1
722 74 74 VAL HG1 H 0.83 0.02 1
723 74 74 VAL HG2 H 0.85 0.02 1
724 74 74 VAL CA C 60.91 0.10 1
725 74 74 VAL CB C 34.69 0.10 1
726 74 74 VAL CG1 C 21.63 0.10 1
727 74 74 VAL CG2 C 20.68 0.10 1
728 74 74 VAL N N 125.92 0.10 1
729 75 75 ASN H H 9.42 0.02 1
730 75 75 ASN HA H 5.70 0.02 1
731 75 75 ASN HB2 H 2.83 0.02 1
732 75 75 ASN HB3 H 2.12 0.02 1
733 75 75 ASN HD21 H 6.62 0.02 1
734 75 75 ASN HD22 H 7.95 0.02 1
735 75 75 ASN CA C 51.71 0.10 1
736 75 75 ASN CB C 42.81 0.10 1
737 75 75 ASN N N 125.12 0.10 1
738 75 75 ASN ND2 N 114.99 0.10 1
739 76 76 VAL H H 9.01 0.02 1
740 76 76 VAL HA H 4.53 0.02 1
741 76 76 VAL HB H 1.60 0.02 1
742 76 76 VAL HG1 H -0.35 0.02 1
743 76 76 VAL HG2 H 0.60 0.02 1
744 76 76 VAL CA C 61.57 0.10 1
745 76 76 VAL CB C 33.04 0.10 1
746 76 76 VAL CG1 C 19.29 0.10 1
747 76 76 VAL CG2 C 20.88 0.10 1
748 76 76 VAL N N 121.12 0.10 1
749 77 77 TYR H H 9.53 0.02 1
750 77 77 TYR HA H 5.29 0.02 1
751 77 77 TYR HB2 H 2.82 0.02 1
752 77 77 TYR HB3 H 2.66 0.02 1
753 77 77 TYR HD1 H 6.85 0.02 1
754 77 77 TYR HD2 H 6.85 0.02 1
755 77 77 TYR HE1 H 6.79 0.02 1
756 77 77 TYR HE2 H 6.79 0.02 1
757 77 77 TYR CA C 56.05 0.10 1
758 77 77 TYR CB C 40.68 0.10 1
759 77 77 TYR CD1 C 132.87 0.10 1
760 77 77 TYR CD2 C 132.87 0.10 1
761 77 77 TYR CE1 C 118.24 0.10 1
762 77 77 TYR CE2 C 118.24 0.10 1
763 77 77 TYR N N 125.44 0.10 1
764 78 78 GLN H H 9.38 0.02 1
765 78 78 GLN HA H 4.72 0.02 1
766 78 78 GLN HB2 H 2.07 0.02 1
767 78 78 GLN HB3 H 2.14 0.02 1
768 78 78 GLN HG2 H 2.14 0.02 1
769 78 78 GLN HG3 H 2.22 0.02 1
770 78 78 GLN HE21 H 6.60 0.02 1
771 78 78 GLN HE22 H 7.31 0.02 1
772 78 78 GLN CA C 54.68 0.10 1
773 78 78 GLN CB C 32.26 0.10 1
774 78 78 GLN CG C 34.23 0.10 1
775 78 78 GLN N N 121.74 0.10 1
776 78 78 GLN NE2 N 110.68 0.10 1
777 79 79 ILE H H 8.28 0.02 1
778 79 79 ILE HA H 4.78 0.02 1
779 79 79 ILE HB H 1.46 0.02 1
780 79 79 ILE HG12 H 0.92 0.02 1
781 79 79 ILE HG13 H 1.22 0.02 1
782 79 79 ILE HG2 H 0.81 0.02 1
783 79 79 ILE HD1 H 0.60 0.02 1
784 79 79 ILE CA C 59.56 0.10 1
785 79 79 ILE CB C 37.86 0.10 1
786 79 79 ILE CG1 C 27.24 0.10 1
787 79 79 ILE CG2 C 17.48 0.10 1
788 79 79 ILE CD1 C 12.61 0.10 1
789 79 79 ILE N N 126.08 0.10 1
790 80 80 SER H H 8.88 0.02 1
791 80 80 SER HA H 4.86 0.02 1
792 80 80 SER HB2 H 4.33 0.02 1
793 80 80 SER HB3 H 4.09 0.02 1
794 80 80 SER CA C 57.90 0.10 1
795 80 80 SER CB C 65.27 0.10 1
796 80 80 SER N N 122.74 0.10 1
797 81 81 GLU H H 8.97 0.02 1
798 81 81 GLU HA H 4.07 0.02 1
799 81 81 GLU HB2 H 2.06 0.02 1
800 81 81 GLU HB3 H 2.06 0.02 1
801 81 81 GLU HG2 H 2.25 0.02 1
802 81 81 GLU HG3 H 2.25 0.02 1
803 81 81 GLU CA C 59.41 0.10 1
804 81 81 GLU CB C 29.52 0.10 1
805 81 81 GLU CG C 36.14 0.10 1
806 81 81 GLU N N 122.76 0.10 1
807 82 82 ASP H H 7.90 0.02 1
808 82 82 ASP HA H 4.64 0.02 1
809 82 82 ASP HB2 H 2.80 0.02 1
810 82 82 ASP HB3 H 2.73 0.02 1
811 82 82 ASP CA C 53.60 0.10 1
812 82 82 ASP CB C 40.56 0.10 1
813 82 82 ASP N N 115.60 0.10 1
814 83 83 GLY H H 7.98 0.02 1
815 83 83 GLY HA2 H 3.47 0.02 1
816 83 83 GLY HA3 H 4.20 0.02 1
817 83 83 GLY CA C 45.30 0.10 1
818 83 83 GLY N N 108.27 0.10 1
819 84 84 GLU H H 7.77 0.02 1
820 84 84 GLU HA H 4.24 0.02 1
821 84 84 GLU HB2 H 1.98 0.02 1
822 84 84 GLU HB3 H 1.98 0.02 1
823 84 84 GLU HG2 H 2.09 0.02 1
824 84 84 GLU HG3 H 2.24 0.02 1
825 84 84 GLU CA C 56.56 0.10 1
826 84 84 GLU CB C 30.28 0.10 1
827 84 84 GLU CG C 36.27 0.10 1
828 84 84 GLU N N 121.05 0.10 1
829 85 85 GLN H H 8.82 0.02 1
830 85 85 GLN HA H 5.40 0.02 1
831 85 85 GLN HB2 H 1.84 0.02 1
832 85 85 GLN HB3 H 1.84 0.02 1
833 85 85 GLN HG2 H 2.05 0.02 1
834 85 85 GLN HG3 H 2.17 0.02 1
835 85 85 GLN HE21 H 6.25 0.02 1
836 85 85 GLN HE22 H 6.50 0.02 1
837 85 85 GLN CA C 54.54 0.10 1
838 85 85 GLN CB C 31.08 0.10 1
839 85 85 GLN CG C 34.01 0.10 1
840 85 85 GLN N N 124.34 0.10 1
841 85 85 GLN NE2 N 108.76 0.10 1
842 86 86 SER H H 8.91 0.02 1
843 86 86 SER HA H 4.94 0.02 1
844 86 86 SER HB2 H 3.75 0.02 1
845 86 86 SER HB3 H 3.87 0.02 1
846 86 86 SER CA C 57.12 0.10 1
847 86 86 SER CB C 65.29 0.10 1
848 86 86 SER N N 117.33 0.10 1
849 87 87 LEU H H 9.04 0.02 1
850 87 87 LEU HA H 4.06 0.02 1
851 87 87 LEU HB2 H 1.41 0.02 1
852 87 87 LEU HB3 H 1.82 0.02 1
853 87 87 LEU HG H 1.13 0.02 1
854 87 87 LEU HD1 H 0.42 0.02 1
855 87 87 LEU HD2 H 0.77 0.02 1
856 87 87 LEU CA C 56.28 0.10 1
857 87 87 LEU CB C 42.53 0.10 1
858 87 87 LEU CG C 26.92 0.10 1
859 87 87 LEU CD1 C 23.02 0.10 1
860 87 87 LEU CD2 C 25.97 0.10 1
861 87 87 LEU N N 129.27 0.10 1
862 88 88 ILE H H 9.00 0.02 1
863 88 88 ILE HA H 4.67 0.02 1
864 88 88 ILE HB H 2.05 0.02 1
865 88 88 ILE HG12 H 0.94 0.02 1
866 88 88 ILE HG13 H 1.10 0.02 1
867 88 88 ILE HG2 H 0.96 0.02 1
868 88 88 ILE HD1 H 0.80 0.02 1
869 88 88 ILE CA C 61.29 0.10 1
870 88 88 ILE CB C 40.09 0.10 1
871 88 88 ILE CG1 C 26.55 0.10 1
872 88 88 ILE CG2 C 18.39 0.10 1
873 88 88 ILE CD1 C 14.60 0.10 1
874 88 88 ILE N N 121.65 0.10 1
875 89 89 LEU H H 7.34 0.02 1
876 89 89 LEU HA H 4.55 0.02 1
877 89 89 LEU HB2 H 1.69 0.02 1
878 89 89 LEU HB3 H 1.45 0.02 1
879 89 89 LEU HG H 1.45 0.02 1
880 89 89 LEU HD1 H 1.10 0.02 1
881 89 89 LEU HD2 H 1.00 0.02 1
882 89 89 LEU CA C 56.10 0.10 1
883 89 89 LEU CB C 45.40 0.10 1
884 89 89 LEU CG C 27.61 0.10 1
885 89 89 LEU CD1 C 24.30 0.10 1
886 89 89 LEU CD2 C 26.55 0.10 1
887 89 89 LEU N N 122.67 0.10 1
888 90 90 SER H H 8.47 0.02 1
889 90 90 SER HA H 5.60 0.02 1
890 90 90 SER HB2 H 3.74 0.02 1
891 90 90 SER HB3 H 3.74 0.02 1
892 90 90 SER CA C 56.96 0.10 1
893 90 90 SER CB C 65.14 0.10 1
894 90 90 SER N N 120.54 0.10 1
895 91 91 THR H H 9.39 0.02 1
896 91 91 THR HA H 4.93 0.02 1
897 91 91 THR HB H 4.10 0.02 1
898 91 91 THR HG2 H 1.14 0.02 1
899 91 91 THR CA C 59.65 0.10 1
900 91 91 THR CB C 70.07 0.10 1
901 91 91 THR CG2 C 18.82 0.10 1
902 91 91 THR N N 121.88 0.10 1
903 92 92 SER H H 8.40 0.02 1
904 92 92 SER HA H 5.59 0.02 1
905 92 92 SER HB2 H 3.77 0.02 1
906 92 92 SER HB3 H 3.83 0.02 1
907 92 92 SER CA C 56.71 0.10 1
908 92 92 SER CB C 65.82 0.10 1
909 92 92 SER N N 117.53 0.10 1
910 93 93 GLN H H 8.89 0.02 1
911 93 93 GLN HA H 4.62 0.02 1
912 93 93 GLN HB2 H 1.31 0.02 1
913 93 93 GLN HB3 H 1.31 0.02 1
914 93 93 GLN HG2 H 1.66 0.02 1
915 93 93 GLN HG3 H 1.73 0.02 1
916 93 93 GLN HE21 H 7.03 0.02 1
917 93 93 GLN HE22 H 6.74 0.02 1
918 93 93 GLN CA C 54.76 0.10 1
919 93 93 GLN CB C 32.42 0.10 1
920 93 93 GLN CG C 33.42 0.10 1
921 93 93 GLN N N 121.89 0.10 1
922 93 93 GLN NE2 N 111.59 0.10 1
923 94 94 THR H H 8.34 0.02 1
924 94 94 THR HA H 5.34 0.02 1
925 94 94 THR HB H 4.23 0.02 1
926 94 94 THR HG2 H 1.25 0.02 1
927 94 94 THR CA C 60.95 0.10 1
928 94 94 THR CB C 70.28 0.10 1
929 94 94 THR CG2 C 21.41 0.10 1
930 94 94 THR N N 118.95 0.10 1
931 95 95 THR H H 8.94 0.02 1
932 95 95 THR HA H 4.37 0.02 1
933 95 95 THR HB H 4.69 0.02 1
934 95 95 THR HG2 H 1.15 0.02 1
935 95 95 THR CA C 62.22 0.10 1
936 95 95 THR CB C 70.32 0.10 1
937 95 95 THR CG2 C 23.98 0.10 1
938 95 95 THR N N 122.85 0.10 1
stop_
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