data_27554
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
1H, 15N, and 13C resonance assignments of the intrinsically disordered SH4 and Unique domains of p61Hck
;
_BMRB_accession_number 27554
_BMRB_flat_file_name bmr27554.str
_Entry_type original
_Submission_date 2018-07-23
_Accession_date 2018-07-23
_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 Pond Matthew . .
2 Roux Benoit . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 274
"13C chemical shifts" 225
"15N chemical shifts" 77
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2019-04-11 update BMRB 'update entry citation'
2018-11-15 original author 'original release'
stop_
loop_
_Related_BMRB_accession_number
_Relationship
27553 'intrinsically disordered SH4 and Unique domains of p59Hck'
stop_
_Original_release_date 2018-07-23
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
1H, 15N, and 13C resonance assignments of the intrinsically disordered SH4 and Unique domains of Hck
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 30284668
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Pond Matthew P. .
2 Blachowicz Lydia . .
3 Roux Benoit . .
stop_
_Journal_abbreviation 'Biomol. NMR Assignments'
_Journal_volume 13
_Journal_issue 1
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 71
_Page_last 74
_Year 2019
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name Hck
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
Hck $Hck
stop_
_System_molecular_weight .
_System_physical_state 'intrinsically disordered'
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_Hck
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Hck
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 78
_Mol_residue_sequence
;
GGRSSCEDPGCPRDEERAPR
MGCMKSKFLQVGGNTFSKTE
TSASPHCPVYVPDPTSTIKP
GPNSHNSNTPGIREAGSE
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 2 GLY 2 3 GLY 3 4 ARG 4 5 SER 5 6 SER
6 7 CYS 7 8 GLU 8 9 ASP 9 10 PRO 10 11 GLY
11 12 CYS 12 13 PRO 13 14 ARG 14 15 ASP 15 16 GLU
16 17 GLU 17 18 ARG 18 19 ALA 19 20 PRO 20 21 ARG
21 22 MET 22 23 GLY 23 24 CYS 24 25 MET 25 26 LYS
26 27 SER 27 28 LYS 28 29 PHE 29 30 LEU 30 31 GLN
31 32 VAL 32 33 GLY 33 34 GLY 34 35 ASN 35 36 THR
36 37 PHE 37 38 SER 38 39 LYS 39 40 THR 40 41 GLU
41 42 THR 42 43 SER 43 44 ALA 44 45 SER 45 46 PRO
46 47 HIS 47 48 CYS 48 49 PRO 49 50 VAL 50 51 TYR
51 52 VAL 52 53 PRO 53 54 ASP 54 55 PRO 55 56 THR
56 57 SER 57 58 THR 58 59 ILE 59 60 LYS 60 61 PRO
61 62 GLY 62 63 PRO 63 64 ASN 64 65 SER 65 66 HIS
66 67 ASN 67 68 SER 68 69 ASN 69 70 THR 70 71 PRO
71 72 GLY 72 73 ILE 73 74 ARG 74 75 GLU 75 76 ALA
76 77 GLY 77 78 SER 78 79 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$Hck Human 9606 Eukaryota Metazoa Homo sapiens
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
_Details
$Hck 'recombinant technology' . Escherichia coli . pET28a 'plasmid modified'
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
$Hck 4.1 mM '[U-13C; U-15N]'
D2O 5 % [U-2H]
TCEP 5 mM 'natural abundance'
'sodium acetate' 50 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_PINE
_Saveframe_category software
_Name PINE
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bahrami, Markley, Assadi, and Eghbalnia' . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 900
_Details 'TCI cryoprobe'
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details 'TXI probe'
save_
#############################
# NMR applied experiments #
#############################
save_3D_CBCA(CO)NH_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HNCO_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HBHA(CO)NH_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HNCA_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_1
save_
save_3D_HNCACB_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_HCACO_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCACO'
_Sample_label $sample_1
save_
save_2D_1H-15N_HSQC_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_2D_1H-15N_HSQC_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_3D_1H-15N_TOCSY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N TOCSY'
_Sample_label $sample_1
save_
save_2D_13C-15N_CON_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 13C-15N CON'
_Sample_label $sample_1
save_
save_3D_HN(CO)CA_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_CACO_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CACO'
_Sample_label $sample_1
save_
save_3D_CBCACON_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCACON'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 55 . mM
pH 4.5 . pH
pressure 1 . atm
temperature 298.15 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . 'separate tube (no insert) not similar to the experimental sample tube' . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$SPARKY
stop_
loop_
_Experiment_label
'3D CBCA(CO)NH'
'3D HNCO'
'3D HBHA(CO)NH'
'3D HNCACB'
'2D 1H-15N HSQC'
'3D 1H-15N TOCSY'
'2D 13C-15N CON'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name Hck
_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 1 GLY HA2 H 3.81 0.01 2
2 2 1 GLY HA3 H 3.79 0.01 2
3 2 1 GLY C C 170.6 0.2 1
4 2 1 GLY CA C 43.3 0.2 1
5 3 2 GLY H H 8.57 0.01 1
6 3 2 GLY HA2 H 3.96 0.01 2
7 3 2 GLY HA3 H 3.93 0.01 2
8 3 2 GLY C C 174.0 0.2 1
9 3 2 GLY CA C 45.0 0.2 1
10 3 2 GLY N N 108.5 0.1 1
11 4 3 ARG H H 8.45 0.01 1
12 4 3 ARG HA H 4.31 0.01 1
13 4 3 ARG HB2 H 1.79 0.01 2
14 4 3 ARG HB3 H 1.68 0.01 2
15 4 3 ARG C C 176.6 0.2 1
16 4 3 ARG CA C 56.2 0.2 1
17 4 3 ARG CB C 30.9 0.2 1
18 4 3 ARG N N 121.0 0.1 1
19 5 4 SER H H 8.51 0.01 1
20 5 4 SER HA H 4.42 0.01 1
21 5 4 SER HB2 H 3.84 0.01 2
22 5 4 SER HB3 H 3.80 0.01 2
23 5 4 SER C C 174.7 0.2 1
24 5 4 SER CA C 58.4 0.2 1
25 5 4 SER CB C 63.8 0.2 1
26 5 4 SER N N 117.6 0.1 1
27 6 5 SER H H 8.44 0.01 1
28 6 5 SER HA H 4.41 0.01 1
29 6 5 SER HB2 H 3.84 0.01 2
30 6 5 SER HB3 H 3.79 0.01 2
31 6 5 SER C C 174.5 0.2 1
32 6 5 SER CA C 58.6 0.2 1
33 6 5 SER CB C 63.8 0.2 1
34 6 5 SER N N 117.9 0.1 1
35 7 6 CYS H H 8.34 0.01 1
36 7 6 CYS HA H 4.45 0.01 1
37 7 6 CYS HB2 H 2.86 0.01 2
38 7 6 CYS HB3 H 2.84 0.01 2
39 7 6 CYS C C 174.3 0.2 1
40 7 6 CYS CA C 58.6 0.2 1
41 7 6 CYS CB C 28.0 0.2 1
42 7 6 CYS N N 120.3 0.1 1
43 8 7 GLU H H 8.37 0.01 1
44 8 7 GLU HA H 4.22 0.01 1
45 8 7 GLU HB2 H 1.94 0.01 2
46 8 7 GLU HB3 H 1.82 0.01 2
47 8 7 GLU C C 175.6 0.2 1
48 8 7 GLU CA C 56.3 0.2 1
49 8 7 GLU CB C 29.8 0.2 1
50 8 7 GLU N N 122.6 0.1 1
51 9 8 ASP H H 8.33 0.01 1
52 9 8 ASP HA H 4.79 0.01 1
53 9 8 ASP HB2 H 2.71 0.01 2
54 9 8 ASP HB3 H 2.49 0.01 2
55 9 8 ASP C C 174.6 0.2 1
56 9 8 ASP CA C 52.0 0.2 1
57 9 8 ASP CB C 41.0 0.2 1
58 9 8 ASP N N 122.7 0.1 1
59 10 9 PRO HA H 4.33 0.01 1
60 10 9 PRO HB2 H 2.19 0.01 2
61 10 9 PRO HB3 H 1.90 0.01 2
62 10 9 PRO C C 177.6 0.2 1
63 10 9 PRO CA C 63.7 0.2 1
64 10 9 PRO CB C 32.0 0.2 1
65 10 9 PRO N N 137.3 0.1 1
66 11 10 GLY H H 8.51 0.01 1
67 11 10 GLY HA2 H 3.86 0.01 2
68 11 10 GLY HA3 H 3.80 0.01 2
69 11 10 GLY C C 173.8 0.2 1
70 11 10 GLY CA C 45.1 0.2 1
71 11 10 GLY N N 108.3 0.1 1
72 12 11 CYS H H 8.00 0.01 1
73 12 11 CYS HA H 4.68 0.01 1
74 12 11 CYS HB2 H 2.84 0.01 2
75 12 11 CYS HB3 H 2.79 0.01 2
76 12 11 CYS C C 172.6 0.2 1
77 12 11 CYS CA C 56.4 0.2 1
78 12 11 CYS CB C 27.6 0.2 1
79 12 11 CYS N N 120.2 0.1 1
80 13 12 PRO HA H 4.34 0.01 1
81 13 12 PRO HB2 H 2.21 0.01 2
82 13 12 PRO HB3 H 1.82 0.01 2
83 13 12 PRO C C 177.0 0.2 1
84 13 12 PRO CA C 63.3 0.2 1
85 13 12 PRO CB C 32.1 0.2 1
86 13 12 PRO N N 138.8 0.1 1
87 14 13 ARG H H 8.44 0.01 1
88 14 13 ARG HA H 4.22 0.01 1
89 14 13 ARG HB2 H 1.76 0.01 2
90 14 13 ARG HB3 H 1.68 0.01 2
91 14 13 ARG C C 176.4 0.2 1
92 14 13 ARG CA C 56.3 0.2 1
93 14 13 ARG CB C 30.8 0.2 1
94 14 13 ARG N N 121.3 0.1 1
95 15 14 ASP H H 8.39 0.01 1
96 15 14 ASP HA H 4.48 0.01 1
97 15 14 ASP HB2 H 2.65 0.01 2
98 15 14 ASP HB3 H 2.57 0.01 2
99 15 14 ASP C C 176.3 0.2 1
100 15 14 ASP CA C 54.5 0.2 1
101 15 14 ASP CB C 40.5 0.2 1
102 15 14 ASP N N 120.9 0.1 1
103 16 15 GLU H H 8.40 0.01 1
104 16 15 GLU HA H 4.18 0.01 1
105 16 15 GLU HB2 H 2.00 0.01 2
106 16 15 GLU HB3 H 1.84 0.01 2
107 16 15 GLU C C 176.5 0.2 1
108 16 15 GLU CA C 56.7 0.2 1
109 16 15 GLU CB C 29.7 0.2 1
110 16 15 GLU N N 120.9 0.1 1
111 17 16 GLU H H 8.30 0.01 1
112 17 16 GLU HA H 4.16 0.01 1
113 17 16 GLU HB2 H 1.98 0.01 2
114 17 16 GLU HB3 H 1.90 0.01 2
115 17 16 GLU C C 176.4 0.2 1
116 17 16 GLU CA C 56.7 0.2 1
117 17 16 GLU CB C 29.5 0.2 1
118 17 16 GLU N N 121.0 0.1 1
119 18 17 ARG H H 8.17 0.01 1
120 18 17 ARG HA H 4.22 0.01 1
121 18 17 ARG HB2 H 1.77 0.01 2
122 18 17 ARG HB3 H 1.65 0.01 2
123 18 17 ARG C C 175.7 0.2 1
124 18 17 ARG CA C 55.9 0.2 1
125 18 17 ARG CB C 30.7 0.2 1
126 18 17 ARG N N 121.2 0.1 1
127 19 18 ALA H H 8.16 0.01 1
128 19 18 ALA HA H 4.48 0.01 1
129 19 18 ALA HB H 1.26 0.01 1
130 19 18 ALA C C 175.3 0.2 1
131 19 18 ALA CA C 50.7 0.2 1
132 19 18 ALA CB C 18.3 0.2 1
133 19 18 ALA N N 125.7 0.1 1
134 20 19 PRO HA H 4.32 0.01 1
135 20 19 PRO HB2 H 2.19 0.01 2
136 20 19 PRO HB3 H 1.79 0.01 2
137 20 19 PRO C C 177.0 0.2 1
138 20 19 PRO CA C 63.3 0.2 1
139 20 19 PRO CB C 31.9 0.2 1
140 20 19 PRO N N 135.7 0.1 1
141 21 20 ARG H H 8.44 0.01 1
142 21 20 ARG HA H 4.21 0.01 1
143 21 20 ARG HB2 H 1.76 0.01 2
144 21 20 ARG HB3 H 1.69 0.01 2
145 21 20 ARG C C 176.5 0.2 1
146 21 20 ARG CA C 56.1 0.2 1
147 21 20 ARG CB C 30.6 0.2 1
148 21 20 ARG N N 121.1 0.1 1
149 22 21 MET H H 8.41 0.01 1
150 22 21 MET HA H 4.39 0.01 1
151 22 21 MET HB2 H 2.01 0.01 2
152 22 21 MET HB3 H 1.94 0.01 2
153 22 21 MET C C 176.8 0.2 1
154 22 21 MET CA C 55.6 0.2 1
155 22 21 MET CB C 32.8 0.2 1
156 22 21 MET N N 121.3 0.1 1
157 23 22 GLY H H 8.48 0.01 1
158 23 22 GLY HA2 H 3.89 0.01 2
159 23 22 GLY HA3 H 3.87 0.01 2
160 23 22 GLY C C 174.1 0.2 1
161 23 22 GLY CA C 45.4 0.2 1
162 23 22 GLY N N 110.1 0.1 1
163 24 23 CYS H H 8.23 0.01 1
164 24 23 CYS HA H 4.43 0.01 1
165 24 23 CYS HB2 H 2.86 0.01 2
166 24 23 CYS HB3 H 2.84 0.01 2
167 24 23 CYS C C 174.8 0.2 1
168 24 23 CYS CA C 58.5 0.2 1
169 24 23 CYS CB C 28.2 0.2 1
170 24 23 CYS N N 118.6 0.1 1
171 25 24 MET H H 8.50 0.01 1
172 25 24 MET HA H 4.39 0.01 1
173 25 24 MET HB2 H 2.01 0.01 2
174 25 24 MET HB3 H 1.94 0.01 2
175 25 24 MET C C 176.2 0.2 1
176 25 24 MET CA C 55.7 0.2 1
177 25 24 MET CB C 32.7 0.2 1
178 25 24 MET N N 123.0 0.1 1
179 26 25 LYS H H 8.32 0.01 1
180 26 25 LYS HA H 4.21 0.01 1
181 26 25 LYS HB2 H 1.74 0.01 2
182 26 25 LYS HB3 H 1.67 0.01 2
183 26 25 LYS C C 176.6 0.2 1
184 26 25 LYS CA C 56.7 0.2 1
185 26 25 LYS CB C 33.0 0.2 1
186 26 25 LYS N N 122.6 0.1 1
187 27 26 SER H H 8.25 0.01 1
188 27 26 SER HA H 4.29 0.01 1
189 27 26 SER HB2 H 3.77 0.01 2
190 27 26 SER HB3 H 3.70 0.01 2
191 27 26 SER C C 174.7 0.2 1
192 27 26 SER CA C 58.4 0.2 1
193 27 26 SER CB C 63.8 0.2 1
194 27 26 SER N N 116.6 0.1 1
195 28 27 LYS H H 8.30 0.01 1
196 28 27 LYS HA H 4.13 0.01 1
197 28 27 LYS HB2 H 1.59 0.01 2
198 28 27 LYS HB3 H 1.55 0.01 2
199 28 27 LYS C C 176.2 0.2 1
200 28 27 LYS CA C 56.7 0.2 1
201 28 27 LYS CB C 32.8 0.2 1
202 28 27 LYS N N 123.1 0.1 1
203 29 28 PHE H H 8.09 0.01 1
204 29 28 PHE HA H 4.53 0.01 1
205 29 28 PHE HB2 H 3.06 0.01 2
206 29 28 PHE HB3 H 2.86 0.01 2
207 29 28 PHE C C 175.4 0.2 1
208 29 28 PHE CA C 57.6 0.2 1
209 29 28 PHE CB C 39.5 0.2 1
210 29 28 PHE N N 120.2 0.1 1
211 30 29 LEU H H 8.03 0.01 1
212 30 29 LEU HA H 4.23 0.01 1
213 30 29 LEU HB2 H 1.49 0.01 2
214 30 29 LEU HB3 H 1.46 0.01 2
215 30 29 LEU C C 176.6 0.2 1
216 30 29 LEU CA C 54.9 0.2 1
217 30 29 LEU CB C 42.5 0.2 1
218 30 29 LEU N N 123.6 0.1 1
219 31 30 GLN H H 8.28 0.01 1
220 31 30 GLN HA H 4.27 0.01 1
221 31 30 GLN HB2 H 1.97 0.01 2
222 31 30 GLN HB3 H 1.87 0.01 2
223 31 30 GLN C C 175.8 0.2 1
224 31 30 GLN CA C 55.6 0.2 1
225 31 30 GLN CB C 29.4 0.2 1
226 31 30 GLN N N 122.0 0.1 1
227 32 31 VAL H H 8.22 0.01 1
228 32 31 VAL HA H 4.05 0.01 1
229 32 31 VAL HB H 2.00 0.01 1
230 32 31 VAL C C 176.7 0.2 1
231 32 31 VAL CA C 62.4 0.2 1
232 32 31 VAL CB C 32.7 0.2 1
233 32 31 VAL N N 121.9 0.1 1
234 33 32 GLY H H 8.52 0.01 1
235 33 32 GLY HA2 H 3.91 0.01 2
236 33 32 GLY HA3 H 3.86 0.01 2
237 33 32 GLY C C 174.6 0.2 1
238 33 32 GLY CA C 45.2 0.2 1
239 33 32 GLY N N 112.8 0.1 1
240 34 33 GLY H H 8.29 0.01 1
241 34 33 GLY HA2 H 3.87 0.01 2
242 34 33 GLY HA3 H 3.85 0.01 2
243 34 33 GLY C C 173.9 0.2 1
244 34 33 GLY CA C 45.2 0.2 1
245 34 33 GLY N N 108.6 0.1 1
246 35 34 ASN H H 8.38 0.01 1
247 35 34 ASN HA H 4.67 0.01 1
248 35 34 ASN HB2 H 2.67 0.01 2
249 35 34 ASN HB3 H 2.63 0.01 2
250 35 34 ASN C C 175.5 0.2 1
251 35 34 ASN CA C 53.2 0.2 1
252 35 34 ASN CB C 39.0 0.2 1
253 35 34 ASN N N 118.6 0.1 1
254 36 35 THR H H 8.08 0.01 1
255 36 35 THR HA H 4.18 0.01 1
256 36 35 THR HB H 4.05 0.01 1
257 36 35 THR C C 174.3 0.2 1
258 36 35 THR CA C 62.1 0.2 1
259 36 35 THR CB C 69.5 0.2 1
260 36 35 THR N N 114.2 0.1 1
261 37 36 PHE H H 8.22 0.01 1
262 37 36 PHE HA H 4.57 0.01 1
263 37 36 PHE HB2 H 3.07 0.01 2
264 37 36 PHE HB3 H 2.93 0.01 2
265 37 36 PHE C C 175.7 0.2 1
266 37 36 PHE CA C 57.8 0.2 1
267 37 36 PHE CB C 39.5 0.2 1
268 37 36 PHE N N 122.1 0.1 1
269 38 37 SER H H 8.19 0.01 1
270 38 37 SER HA H 4.33 0.01 1
271 38 37 SER HB2 H 3.73 0.01 2
272 38 37 SER HB3 H 3.71 0.01 2
273 38 37 SER C C 174.3 0.2 1
274 38 37 SER CA C 58.1 0.2 1
275 38 37 SER CB C 63.9 0.2 1
276 38 37 SER N N 117.3 0.1 1
277 39 38 LYS H H 8.37 0.01 1
278 39 38 LYS HA H 4.28 0.01 1
279 39 38 LYS HB2 H 1.79 0.01 2
280 39 38 LYS HB3 H 1.68 0.01 2
281 39 38 LYS C C 176.7 0.2 1
282 39 38 LYS CA C 56.5 0.2 1
283 39 38 LYS CB C 33.0 0.2 1
284 39 38 LYS N N 123.5 0.1 1
285 40 39 THR H H 8.17 0.01 1
286 40 39 THR HA H 4.23 0.01 1
287 40 39 THR HB H 4.11 0.01 1
288 40 39 THR C C 174.6 0.2 1
289 40 39 THR CA C 62.0 0.2 1
290 40 39 THR CB C 69.7 0.2 1
291 40 39 THR N N 115.3 0.1 1
292 41 40 GLU H H 8.43 0.01 1
293 41 40 GLU HA H 4.33 0.01 1
294 41 40 GLU HB2 H 2.01 0.01 2
295 41 40 GLU HB3 H 1.88 0.01 2
296 41 40 GLU C C 176.5 0.2 1
297 41 40 GLU CA C 56.4 0.2 1
298 41 40 GLU CB C 29.9 0.2 1
299 41 40 GLU N N 123.6 0.1 1
300 42 41 THR H H 8.26 0.01 1
301 42 41 THR HA H 4.29 0.01 1
302 42 41 THR HB H 4.16 0.01 1
303 42 41 THR C C 174.6 0.2 1
304 42 41 THR CA C 61.9 0.2 1
305 42 41 THR CB C 69.8 0.2 1
306 42 41 THR N N 115.4 0.1 1
307 43 42 SER H H 8.32 0.01 1
308 43 42 SER HA H 4.36 0.01 1
309 43 42 SER HB2 H 3.80 0.01 2
310 43 42 SER HB3 H 3.76 0.01 2
311 43 42 SER C C 174.1 0.2 1
312 43 42 SER CA C 58.4 0.2 1
313 43 42 SER CB C 63.9 0.2 1
314 43 42 SER N N 118.1 0.1 1
315 44 43 ALA H H 8.31 0.01 1
316 44 43 ALA HA H 4.29 0.01 1
317 44 43 ALA HB H 1.29 0.01 1
318 44 43 ALA C C 177.4 0.2 1
319 44 43 ALA CA C 52.3 0.2 1
320 44 43 ALA CB C 19.4 0.2 1
321 44 43 ALA N N 125.8 0.1 1
322 45 44 SER H H 8.22 0.01 1
323 45 44 SER HA H 4.62 0.01 1
324 45 44 SER HB2 H 3.75 0.01 2
325 45 44 SER HB3 H 3.72 0.01 2
326 45 44 SER C C 172.7 0.2 1
327 45 44 SER CA C 56.4 0.2 1
328 45 44 SER CB C 63.3 0.2 1
329 45 44 SER N N 116.6 0.1 1
330 46 45 PRO HA H 4.30 0.01 1
331 46 45 PRO HB2 H 2.15 0.01 2
332 46 45 PRO HB3 H 1.74 0.01 2
333 46 45 PRO C C 176.7 0.2 1
334 46 45 PRO CA C 63.2 0.2 1
335 46 45 PRO CB C 32.0 0.2 1
336 46 45 PRO N N 137.7 0.1 1
337 47 46 HIS H H 8.57 0.01 1
338 47 46 HIS HA H 4.60 0.01 1
339 47 46 HIS HB2 H 3.15 0.01 2
340 47 46 HIS HB3 H 3.09 0.01 2
341 47 46 HIS C C 174.1 0.2 1
342 47 46 HIS CA C 55.1 0.2 1
343 47 46 HIS CB C 28.9 0.2 1
344 47 46 HIS N N 118.5 0.1 1
345 48 47 CYS H H 8.36 0.01 1
346 48 47 CYS HA H 4.68 0.01 1
347 48 47 CYS HB2 H 2.83 0.01 2
348 48 47 CYS HB3 H 2.79 0.01 2
349 48 47 CYS C C 172.5 0.2 1
350 48 47 CYS CA C 56.5 0.2 1
351 48 47 CYS CB C 27.5 0.2 1
352 48 47 CYS N N 122.4 0.1 1
353 49 48 PRO HA H 4.34 0.01 1
354 49 48 PRO HB2 H 2.15 0.01 2
355 49 48 PRO HB3 H 1.71 0.01 2
356 49 48 PRO C C 176.2 0.2 1
357 49 48 PRO CA C 63.2 0.2 1
358 49 48 PRO CB C 32.1 0.2 1
359 49 48 PRO N N 138.2 0.1 1
360 50 49 VAL H H 8.11 0.01 1
361 50 49 VAL HA H 3.97 0.01 1
362 50 49 VAL HB H 1.90 0.01 1
363 50 49 VAL C C 175.5 0.2 1
364 50 49 VAL CA C 62.1 0.2 1
365 50 49 VAL CB C 33.0 0.2 1
366 50 49 VAL N N 120.3 0.1 1
367 51 50 TYR H H 8.33 0.01 1
368 51 50 TYR HA H 4.51 0.01 1
369 51 50 TYR HB2 H 2.88 0.01 2
370 51 50 TYR HB3 H 2.78 0.01 2
371 51 50 TYR C C 174.8 0.2 1
372 51 50 TYR CA C 57.7 0.2 1
373 51 50 TYR CB C 39.0 0.2 1
374 51 50 TYR N N 125.4 0.1 1
375 52 51 VAL H H 8.01 0.01 1
376 52 51 VAL HA H 4.20 0.01 1
377 52 51 VAL HB H 1.84 0.01 1
378 52 51 VAL C C 173.4 0.2 1
379 52 51 VAL CA C 59.1 0.2 1
380 52 51 VAL CB C 33.2 0.2 1
381 52 51 VAL N N 126.8 0.1 1
382 53 52 PRO HA H 4.14 0.01 1
383 53 52 PRO HB2 H 2.18 0.01 2
384 53 52 PRO HB3 H 1.75 0.01 2
385 53 52 PRO C C 176.1 0.2 1
386 53 52 PRO CA C 62.7 0.2 1
387 53 52 PRO CB C 32.0 0.2 1
388 53 52 PRO N N 138.2 0.1 1
389 54 53 ASP H H 8.34 0.01 1
390 54 53 ASP HA H 4.76 0.01 1
391 54 53 ASP HB2 H 2.71 0.01 2
392 54 53 ASP HB3 H 2.51 0.01 2
393 54 53 ASP C C 175.2 0.2 1
394 54 53 ASP CA C 51.9 0.2 1
395 54 53 ASP CB C 40.8 0.2 1
396 54 53 ASP N N 121.4 0.1 1
397 55 54 PRO HA H 4.39 0.01 1
398 55 54 PRO HB2 H 2.22 0.01 2
399 55 54 PRO HB3 H 1.92 0.01 2
400 55 54 PRO C C 177.5 0.2 1
401 55 54 PRO CA C 63.8 0.2 1
402 55 54 PRO CB C 32.1 0.2 1
403 55 54 PRO N N 137.6 0.1 1
404 56 55 THR H H 8.32 0.01 1
405 56 55 THR HA H 4.20 0.01 1
406 56 55 THR HB H 4.20 0.01 1
407 56 55 THR C C 175.0 0.2 1
408 56 55 THR CA C 62.6 0.2 1
409 56 55 THR CB C 69.4 0.2 1
410 56 55 THR N N 112.6 0.1 1
411 57 56 SER H H 8.05 0.01 1
412 57 56 SER HA H 4.41 0.01 1
413 57 56 SER HB2 H 3.84 0.01 2
414 57 56 SER HB3 H 3.79 0.01 2
415 57 56 SER C C 174.8 0.2 1
416 57 56 SER CA C 58.5 0.2 1
417 57 56 SER CB C 63.8 0.2 1
418 57 56 SER N N 117.4 0.1 1
419 58 57 THR H H 8.10 0.01 1
420 58 57 THR HA H 4.25 0.01 1
421 58 57 THR HB H 4.14 0.01 1
422 58 57 THR C C 174.4 0.2 1
423 58 57 THR CA C 62.1 0.2 1
424 58 57 THR CB C 69.6 0.2 1
425 58 57 THR N N 116.0 0.1 1
426 59 58 ILE H H 8.06 0.01 1
427 59 58 ILE HA H 4.05 0.01 1
428 59 58 ILE HB H 1.73 0.01 1
429 59 58 ILE C C 175.9 0.2 1
430 59 58 ILE CA C 61.1 0.2 1
431 59 58 ILE CB C 38.3 0.2 1
432 59 58 ILE N N 123.6 0.1 1
433 60 59 LYS H H 8.42 0.01 1
434 60 59 LYS HA H 4.54 0.01 1
435 60 59 LYS C C 174.3 0.2 1
436 60 59 LYS CA C 53.9 0.2 1
437 60 59 LYS CB C 32.6 0.2 1
438 60 59 LYS N N 127.6 0.1 1
439 61 60 PRO HA H 4.35 0.01 1
440 61 60 PRO HB2 H 2.21 0.01 2
441 61 60 PRO HB3 H 1.86 0.01 2
442 61 60 PRO C C 177.1 0.2 1
443 61 60 PRO CA C 63.1 0.2 1
444 61 60 PRO CB C 32.2 0.2 1
445 61 60 PRO N N 137.0 0.1 1
446 62 61 GLY H H 8.34 0.01 1
447 62 61 GLY HA2 H 4.11 0.01 2
448 62 61 GLY HA3 H 3.94 0.01 2
449 62 61 GLY C C 172.2 0.2 1
450 62 61 GLY CA C 44.5 0.2 1
451 62 61 GLY N N 109.4 0.1 1
452 63 62 PRO HA H 4.32 0.01 1
453 63 62 PRO HB2 H 2.18 0.01 2
454 63 62 PRO HB3 H 1.84 0.01 2
455 63 62 PRO C C 177.1 0.2 1
456 63 62 PRO CA C 63.4 0.2 1
457 63 62 PRO CB C 32.0 0.2 1
458 63 62 PRO N N 134.2 0.1 1
459 64 63 ASN H H 8.60 0.01 1
460 64 63 ASN HA H 4.64 0.01 1
461 64 63 ASN HB2 H 2.79 0.01 2
462 64 63 ASN HB3 H 2.66 0.01 2
463 64 63 ASN C C 175.3 0.2 1
464 64 63 ASN CA C 53.2 0.2 1
465 64 63 ASN CB C 38.7 0.2 1
466 64 63 ASN N N 118.4 0.1 1
467 65 64 SER H H 8.14 0.01 1
468 65 64 SER HA H 4.28 0.01 1
469 65 64 SER HB2 H 3.76 0.01 2
470 65 64 SER HB3 H 3.73 0.01 2
471 65 64 SER C C 174.5 0.2 1
472 65 64 SER CA C 58.7 0.2 1
473 65 64 SER CB C 63.7 0.2 1
474 65 64 SER N N 116.1 0.1 1
475 66 65 HIS H H 8.55 0.01 1
476 66 65 HIS HA H 4.62 0.01 1
477 66 65 HIS HB2 H 3.21 0.01 2
478 66 65 HIS HB3 H 3.09 0.01 2
479 66 65 HIS C C 174.1 0.2 1
480 66 65 HIS CA C 55.4 0.2 1
481 66 65 HIS CB C 28.6 0.2 1
482 66 65 HIS N N 120.0 0.1 1
483 67 66 ASN H H 8.42 0.01 1
484 67 66 ASN HA H 4.65 0.01 1
485 67 66 ASN HB2 H 2.77 0.01 2
486 67 66 ASN HB3 H 2.67 0.01 2
487 67 66 ASN C C 175.2 0.2 1
488 67 66 ASN CA C 53.3 0.2 1
489 67 66 ASN CB C 38.9 0.2 1
490 67 66 ASN N N 120.0 0.1 1
491 68 67 SER H H 8.38 0.01 1
492 68 67 SER HA H 4.35 0.01 1
493 68 67 SER HB2 H 3.81 0.01 2
494 68 67 SER HB3 H 3.76 0.01 2
495 68 67 SER C C 174.2 0.2 1
496 68 67 SER CA C 58.5 0.2 1
497 68 67 SER CB C 63.8 0.2 1
498 68 67 SER N N 116.4 0.1 1
499 69 68 ASN H H 8.52 0.01 1
500 69 68 ASN HA H 4.68 0.01 1
501 69 68 ASN HB2 H 2.75 0.01 2
502 69 68 ASN HB3 H 2.67 0.01 2
503 69 68 ASN C C 175.0 0.2 1
504 69 68 ASN CA C 53.3 0.2 1
505 69 68 ASN CB C 38.8 0.2 1
506 69 68 ASN N N 120.6 0.1 1
507 70 69 THR H H 8.11 0.01 1
508 70 69 THR HA H 4.49 0.01 1
509 70 69 THR HB H 4.03 0.01 1
510 70 69 THR C C 172.7 0.2 1
511 70 69 THR CA C 59.8 0.2 1
512 70 69 THR CB C 69.8 0.2 1
513 70 69 THR N N 116.8 0.1 1
514 71 70 PRO HA H 4.32 0.01 1
515 71 70 PRO HB2 H 2.20 0.01 2
516 71 70 PRO HB3 H 1.84 0.01 2
517 71 70 PRO C C 177.4 0.2 1
518 71 70 PRO CA C 63.5 0.2 1
519 71 70 PRO CB C 32.1 0.2 1
520 71 70 PRO N N 139.1 0.1 1
521 72 71 GLY H H 8.45 0.01 1
522 72 71 GLY HA2 H 3.85 0.01 2
523 72 71 GLY HA3 H 3.83 0.01 2
524 72 71 GLY C C 174.0 0.2 1
525 72 71 GLY CA C 45.2 0.2 1
526 72 71 GLY N N 109.3 0.1 1
527 73 72 ILE H H 7.92 0.01 1
528 73 72 ILE HA H 4.08 0.01 1
529 73 72 ILE HB H 1.75 0.01 1
530 73 72 ILE C C 176.2 0.2 1
531 73 72 ILE CA C 61.0 0.2 1
532 73 72 ILE CB C 38.6 0.2 1
533 73 72 ILE N N 120.2 0.1 1
534 74 73 ARG H H 8.44 0.01 1
535 74 73 ARG HA H 4.26 0.01 1
536 74 73 ARG HB2 H 1.73 0.01 2
537 74 73 ARG HB3 H 1.66 0.01 2
538 74 73 ARG C C 176.1 0.2 1
539 74 73 ARG CA C 55.9 0.2 1
540 74 73 ARG CB C 30.7 0.2 1
541 74 73 ARG N N 125.4 0.1 1
542 75 74 GLU H H 8.49 0.01 1
543 75 74 GLU HA H 4.20 0.01 1
544 75 74 GLU HB2 H 1.98 0.01 2
545 75 74 GLU HB3 H 1.85 0.01 2
546 75 74 GLU C C 176.1 0.2 1
547 75 74 GLU CA C 56.1 0.2 1
548 75 74 GLU CB C 29.7 0.2 1
549 75 74 GLU N N 122.9 0.1 1
550 76 75 ALA H H 8.46 0.01 1
551 76 75 ALA HA H 4.20 0.01 1
552 76 75 ALA HB H 1.32 0.01 1
553 76 75 ALA C C 178.3 0.2 1
554 76 75 ALA CA C 53.0 0.2 1
555 76 75 ALA CB C 19.1 0.2 1
556 76 75 ALA N N 125.7 0.1 1
557 77 76 GLY H H 8.47 0.01 1
558 77 76 GLY HA2 H 3.93 0.01 2
559 77 76 GLY HA3 H 3.90 0.01 2
560 77 76 GLY C C 174.1 0.2 1
561 77 76 GLY CA C 45.3 0.2 1
562 77 76 GLY N N 108.7 0.1 1
563 78 77 SER H H 8.12 0.01 1
564 78 77 SER HA H 4.41 0.01 1
565 78 77 SER HB2 H 3.79 0.01 2
566 78 77 SER HB3 H 3.79 0.01 2
567 78 77 SER C C 173.7 0.2 1
568 78 77 SER CA C 58.3 0.2 1
569 78 77 SER CB C 64.1 0.2 1
570 78 77 SER N N 115.7 0.1 1
571 79 78 GLU H H 8.11 0.01 1
572 79 78 GLU HA H 4.09 0.01 1
573 79 78 GLU C C 180.7 0.2 1
574 79 78 GLU CA C 57.7 0.2 1
575 79 78 GLU CB C 30.3 0.2 1
576 79 78 GLU N N 126.9 0.1 1
stop_
save_