data_19906
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Backbone and side chain 1H, 13C, and 15N Chemical Shift Assignments for EDB and specific binding aptide
;
_BMRB_accession_number 19906
_BMRB_flat_file_name bmr19906.str
_Entry_type original
_Submission_date 2014-04-10
_Accession_date 2014-04-10
_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 Suh Jeong-Yong . .
2 Yu Tae-Kyung . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 549
"13C chemical shifts" 328
"15N chemical shifts" 104
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2014-09-22 original author .
stop_
_Original_release_date 2014-09-22
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'An Unusual Protein-Protein Interaction through Coupled Unfolding and Binding'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 24985319
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Yu T.K. . .
2 Shin S.A. . .
3 Kim E.H. . .
4 Kim S. . .
5 Ryu K.S. . .
6 Cheong H. . .
7 Ahn H.C. . .
8 Jon S. . .
9 Suh Jeong-Yong . .
stop_
_Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.'
_Journal_volume 53
_Journal_issue 37
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 9784
_Page_last 9787
_Year 2014
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'EDB and specific binding aptide'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
EDB $EDB
APT $APT
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_EDB
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common EDB
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 93
_Mol_residue_sequence
;
GSEVPQLTDLSFVDITDSSI
GLRWTPLNSSTIIGYRITVV
AAGEGIPIFEDFVDSSVGYY
TVTGLEPGIDYDISVITLIN
GGESAPTTLTQQT
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 3 GLY 2 4 SER 3 5 GLU 4 6 VAL 5 7 PRO
6 8 GLN 7 9 LEU 8 10 THR 9 11 ASP 10 12 LEU
11 13 SER 12 14 PHE 13 15 VAL 14 16 ASP 15 17 ILE
16 18 THR 17 19 ASP 18 20 SER 19 21 SER 20 22 ILE
21 23 GLY 22 24 LEU 23 25 ARG 24 26 TRP 25 27 THR
26 28 PRO 27 29 LEU 28 30 ASN 29 31 SER 30 32 SER
31 33 THR 32 34 ILE 33 35 ILE 34 36 GLY 35 37 TYR
36 38 ARG 37 39 ILE 38 40 THR 39 41 VAL 40 42 VAL
41 43 ALA 42 44 ALA 43 45 GLY 44 46 GLU 45 47 GLY
46 48 ILE 47 49 PRO 48 50 ILE 49 51 PHE 50 52 GLU
51 53 ASP 52 54 PHE 53 55 VAL 54 56 ASP 55 57 SER
56 58 SER 57 59 VAL 58 60 GLY 59 61 TYR 60 62 TYR
61 63 THR 62 64 VAL 63 65 THR 64 66 GLY 65 67 LEU
66 68 GLU 67 69 PRO 68 70 GLY 69 71 ILE 70 72 ASP
71 73 TYR 72 74 ASP 73 75 ILE 74 76 SER 75 77 VAL
76 78 ILE 77 79 THR 78 80 LEU 79 81 ILE 80 82 ASN
81 83 GLY 82 84 GLY 83 85 GLU 84 86 SER 85 87 ALA
86 88 PRO 87 89 THR 88 90 THR 89 91 LEU 90 92 THR
91 93 GLN 92 94 GLN 93 95 THR
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-02-04
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 4283 "fibronectin extra domain B" 100.00 95 100.00 100.00 2.20e-56
PDB 2FNB "Nmr Structure Of The Fibronectin Ed-B Domain, Nmr, 20 Structures" 100.00 95 100.00 100.00 2.20e-56
PDB 2MNU "Backbone And Side Chain 1h, 13c, And 15n Chemical Shift Assignments For Edb And Specific Binding Aptide" 100.00 93 100.00 100.00 2.87e-56
PDB 4GH7 "Crystal Structure Of Anticalin N7a In Complex With Oncofetal Fibronectin Fragment Fn7b8" 97.85 285 100.00 100.00 1.37e-53
EMBL CAB52437 "fibronectin [Homo sapiens]" 97.85 147 100.00 100.00 3.40e-54
GB AAA52461 "fibronectin, partial [Homo sapiens]" 97.85 109 100.00 100.00 1.09e-54
GB AAA67749 "fibronectin ED-B, partial [Canis lupus familiaris]" 96.77 90 100.00 100.00 3.78e-54
stop_
save_
save_APT
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common APT
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
_Residue_count 26
_Mol_residue_sequence
;
SSSPIQGSWTWENGKWTWKG
IIRLEQ
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 201 SER 2 202 SER 3 203 SER 4 204 PRO 5 205 ILE
6 206 GLN 7 207 GLY 8 208 SER 9 209 TRP 10 210 THR
11 211 TRP 12 212 GLU 13 213 ASN 14 214 GLY 15 215 LYS
16 216 TRP 17 217 THR 18 218 TRP 19 219 LYS 20 220 GLY
21 221 ILE 22 222 ILE 23 223 ARG 24 224 LEU 25 225 GLU
26 226 GLN
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-10-19
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 2MNU "Backbone And Side Chain 1h, 13c, And 15n Chemical Shift Assignments For Edb And Specific Binding Aptide" 100.00 26 100.00 100.00 4.07e-08
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$EDB Human 9606 Eukaryota Metazoa Homo sapiens
$APT 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
$EDB 'recombinant technology' . Escherichia coli . pET32
$APT 'recombinant technology' . Escherichia coli . pET32
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
$EDB 0.3 mM '[U-100% 13C; U-100% 15N]'
$APT 0.3 mM '[U-100% 13C; U-100% 15N]'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_X-PLOR_NIH
_Saveframe_category software
_Name X-PLOR_NIH
_Version .
loop_
_Vendor
_Address
_Electronic_address
Garrett . .
'Schwieters, Kuszewski, Tjandra and Clore' . .
stop_
loop_
_Task
'chemical shift assignment'
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 900
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_HNCACB_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_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
temperature 273 . K
pH 6 . pH
pressure 1 . atm
'ionic strength' 20 . mM
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
na H 1 protons ppm 0 na indirect . . . 1
na C 13 'methyl carbon' ppm 0 na indirect . . . 0.25144953
na N 15 nitrogen ppm 0 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_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'3D HNCACB'
'3D CBCA(CO)NH'
'3D HCCH-TOCSY'
'3D 1H-13C NOESY'
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 EDB
_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 4 2 SER HA H 4.40 . 1
2 4 2 SER HB2 H 3.78 . 1
3 4 2 SER HB3 H 3.83 . 1
4 4 2 SER CA C 58.29 . 1
5 4 2 SER CB C 63.79 . 1
6 5 3 GLU H H 8.45 . 1
7 5 3 GLU HA H 4.41 . 1
8 5 3 GLU HB2 H 1.92 . 1
9 5 3 GLU HB3 H 2.00 . 1
10 5 3 GLU HG2 H 2.44 . 1
11 5 3 GLU HG3 H 2.49 . 1
12 5 3 GLU CA C 55.61 . 1
13 5 3 GLU CB C 31.95 . 1
14 5 3 GLU N N 121.96 . 1
15 6 4 VAL H H 8.26 . 1
16 6 4 VAL HA H 4.07 . 1
17 6 4 VAL HB H 2.09 . 1
18 6 4 VAL HG1 H 1.86 . 1
19 6 4 VAL HG2 H 1.79 . 1
20 6 4 VAL CA C 56.38 . 1
21 6 4 VAL CB C 29.50 . 1
22 6 4 VAL N N 122.17 . 1
23 9 7 LEU H H 7.77 . 1
24 9 7 LEU HA H 4.49 . 1
25 9 7 LEU CA C 54.82 . 1
26 9 7 LEU CB C 41.93 . 1
27 9 7 LEU CG C 25.70 . 1
28 9 7 LEU CD1 C 23.40 . 1
29 9 7 LEU N N 123.83 . 1
30 11 9 ASP HA H 4.73 . 1
31 11 9 ASP HB2 H 2.61 . 1
32 11 9 ASP HB3 H 2.57 . 1
33 11 9 ASP CA C 53.06 . 1
34 11 9 ASP CB C 38.11 . 1
35 12 10 LEU H H 7.42 . 1
36 12 10 LEU HA H 4.66 . 1
37 12 10 LEU HB2 H 0.97 . 1
38 12 10 LEU HB3 H 1.13 . 1
39 12 10 LEU HG H 0.52 . 1
40 12 10 LEU HD1 H 0.09 . 1
41 12 10 LEU HD2 H -0.29 . 1
42 12 10 LEU CA C 55.13 . 1
43 12 10 LEU CB C 43.39 . 1
44 12 10 LEU N N 122.73 . 1
45 13 11 SER H H 9.02 . 1
46 13 11 SER HA H 4.27 . 1
47 13 11 SER HB2 H 3.81 . 1
48 13 11 SER HB3 H 3.72 . 1
49 13 11 SER CA C 56.88 . 1
50 13 11 SER CB C 65.89 . 1
51 13 11 SER N N 120.76 . 1
52 14 12 PHE H H 8.37 . 1
53 14 12 PHE HA H 5.51 . 1
54 14 12 PHE HB3 H 2.78 . 1
55 14 12 PHE HD1 H 6.98 . 3
56 14 12 PHE HE1 H 6.28 . 3
57 14 12 PHE CA C 56.76 . 1
58 14 12 PHE CB C 39.93 . 1
59 14 12 PHE N N 119.92 . 1
60 15 13 VAL H H 9.10 . 1
61 15 13 VAL HA H 4.68 . 1
62 15 13 VAL HB H 2.15 . 1
63 15 13 VAL HG1 H 0.74 . 1
64 15 13 VAL HG2 H 0.68 . 1
65 15 13 VAL CA C 58.88 . 1
66 15 13 VAL CB C 36.90 . 1
67 15 13 VAL N N 117.82 . 1
68 16 14 ASP H H 8.52 . 1
69 16 14 ASP HA H 4.19 . 1
70 16 14 ASP HB2 H 2.60 . 1
71 16 14 ASP HB3 H 2.67 . 1
72 16 14 ASP CA C 54.55 . 1
73 16 14 ASP CB C 38.92 . 1
74 16 14 ASP N N 116.85 . 1
75 17 15 ILE H H 8.15 . 1
76 17 15 ILE HA H 4.15 . 1
77 17 15 ILE HB H 1.85 . 1
78 17 15 ILE HG13 H 1.57 . 1
79 17 15 ILE HG2 H 1.02 . 1
80 17 15 ILE HD1 H 0.86 . 1
81 17 15 ILE CA C 63.19 . 1
82 17 15 ILE CB C 37.77 . 1
83 17 15 ILE CG1 C 28.71 . 1
84 17 15 ILE CG2 C 18.23 . 1
85 17 15 ILE CD1 C 13.15 . 1
86 17 15 ILE N N 118.60 . 1
87 18 16 THR H H 8.74 . 1
88 18 16 THR HA H 4.91 . 1
89 18 16 THR HB H 4.60 . 1
90 18 16 THR HG2 H 1.14 . 0
91 18 16 THR CA C 60.57 . 1
92 18 16 THR CB C 70.60 . 1
93 18 16 THR N N 122.16 . 1
94 19 17 ASP H H 8.45 . 1
95 19 17 ASP HA H 4.48 . 1
96 19 17 ASP HB3 H 2.76 . 1
97 19 17 ASP CA C 54.88 . 1
98 19 17 ASP CB C 40.43 . 1
99 19 17 ASP N N 115.60 . 1
100 20 18 SER H H 8.12 . 1
101 20 18 SER HA H 4.62 . 1
102 20 18 SER HB2 H 3.59 . 1
103 20 18 SER HB3 H 4.10 . 1
104 20 18 SER CA C 57.66 . 1
105 20 18 SER CB C 66.09 . 1
106 20 18 SER N N 108.50 . 1
107 21 19 SER H H 7.53 . 1
108 21 19 SER HA H 5.23 . 1
109 21 19 SER HB2 H 3.72 . 1
110 21 19 SER HB3 H 3.81 . 1
111 21 19 SER CA C 56.73 . 1
112 21 19 SER CB C 66.73 . 1
113 21 19 SER N N 116.59 . 1
114 22 20 ILE H H 8.21 . 1
115 22 20 ILE HA H 4.49 . 1
116 22 20 ILE HB H 1.58 . 1
117 22 20 ILE HG13 H 1.01 . 1
118 22 20 ILE HG2 H 0.81 . 1
119 22 20 ILE HD1 H 0.62 . 1
120 22 20 ILE CA C 60.32 . 1
121 22 20 ILE CB C 42.65 . 1
122 22 20 ILE CG1 C 27.76 . 1
123 22 20 ILE CG2 C 17.68 . 1
124 22 20 ILE CD1 C 15.10 . 1
125 22 20 ILE N N 113.85 . 1
126 23 21 GLY H H 8.30 . 1
127 23 21 GLY HA3 H 3.88 . 1
128 23 21 GLY CA C 44.11 . 1
129 23 21 GLY N N 112.95 . 1
130 24 22 LEU H H 8.82 . 1
131 24 22 LEU HA H 4.82 . 1
132 24 22 LEU HB3 H 1.58 . 1
133 24 22 LEU CA C 53.93 . 1
134 24 22 LEU CB C 42.47 . 1
135 24 22 LEU N N 123.74 . 1
136 25 23 ARG H H 8.57 . 1
137 25 23 ARG HA H 4.89 . 1
138 25 23 ARG HB3 H 1.55 . 1
139 25 23 ARG HG2 H 1.42 . 1
140 25 23 ARG HG3 H 1.70 . 1
141 25 23 ARG HD2 H 3.02 . 1
142 25 23 ARG HD3 H 3.14 . 1
143 25 23 ARG HH21 H 6.60 . 0
144 25 23 ARG HH22 H 6.60 . 0
145 25 23 ARG CA C 54.04 . 1
146 25 23 ARG CB C 33.85 . 1
147 25 23 ARG CG C 26.73 . 1
148 25 23 ARG CD C 43.33 . 1
149 25 23 ARG N N 119.98 . 1
150 26 24 TRP H H 7.96 . 1
151 26 24 TRP HA H 4.84 . 1
152 26 24 TRP HB2 H 2.93 . 1
153 26 24 TRP HB3 H 2.97 . 1
154 26 24 TRP HD1 H 6.93 . 1
155 26 24 TRP CA C 56.79 . 1
156 26 24 TRP CB C 31.46 . 1
157 26 24 TRP CD1 C 118.36 . 1
158 26 24 TRP N N 122.48 . 1
159 27 25 THR H H 9.78 . 1
160 27 25 THR HA H 4.75 . 1
161 27 25 THR HB H 4.30 . 1
162 27 25 THR HG2 H 1.22 . 1
163 27 25 THR CA C 60.69 . 1
164 27 25 THR CB C 68.46 . 1
165 27 25 THR N N 119.82 . 1
166 28 26 PRO HA H 4.47 . 1
167 28 26 PRO HB2 H 1.91 . 1
168 28 26 PRO HB3 H 2.28 . 1
169 28 26 PRO HG3 H 1.99 . 1
170 28 26 PRO HD2 H 3.60 . 1
171 28 26 PRO HD3 H 3.76 . 1
172 28 26 PRO CA C 63.26 . 1
173 28 26 PRO CB C 31.98 . 1
174 28 26 PRO CG C 27.43 . 1
175 28 26 PRO CD C 50.56 . 1
176 29 27 LEU H H 8.57 . 1
177 29 27 LEU HA H 4.49 . 1
178 29 27 LEU HB2 H 1.53 . 1
179 29 27 LEU HB3 H 1.74 . 1
180 29 27 LEU HD1 H 0.92 . 1
181 29 27 LEU HD2 H 0.91 . 1
182 29 27 LEU CA C 54.15 . 1
183 29 27 LEU CB C 43.04 . 1
184 29 27 LEU CD1 C 25.86 . 1
185 29 27 LEU CD2 C 23.21 . 1
186 29 27 LEU N N 124.22 . 1
187 30 28 ASN H H 8.63 . 1
188 30 28 ASN HA H 4.70 . 1
189 30 28 ASN HB2 H 2.77 . 1
190 30 28 ASN HB3 H 2.86 . 1
191 30 28 ASN CA C 53.57 . 1
192 30 28 ASN CB C 38.34 . 1
193 30 28 ASN N N 119.95 . 1
194 31 29 SER H H 8.09 . 1
195 31 29 SER HA H 4.56 . 1
196 31 29 SER HB2 H 3.82 . 1
197 31 29 SER HB3 H 3.95 . 1
198 31 29 SER CA C 57.50 . 1
199 31 29 SER CB C 63.48 . 1
200 31 29 SER N N 114.29 . 1
201 32 30 SER HA H 4.56 . 1
202 32 30 SER HB2 H 3.88 . 1
203 32 30 SER HB3 H 4.01 . 1
204 32 30 SER CA C 58.14 . 1
205 32 30 SER CB C 63.73 . 1
206 33 31 THR H H 8.00 . 1
207 33 31 THR HA H 4.30 . 1
208 33 31 THR HB H 4.21 . 1
209 33 31 THR HG2 H 1.23 . 1
210 33 31 THR CA C 63.62 . 1
211 33 31 THR CB C 69.53 . 1
212 33 31 THR N N 114.16 . 1
213 34 32 ILE H H 7.98 . 1
214 34 32 ILE HA H 4.30 . 1
215 34 32 ILE HB H 1.90 . 1
216 34 32 ILE HG12 H 1.19 . 2
217 34 32 ILE HG13 H 1.19 . 2
218 34 32 ILE HG2 H 1.00 . 1
219 34 32 ILE HD1 H 0.94 . 1
220 34 32 ILE CA C 61.92 . 1
221 34 32 ILE CB C 38.08 . 1
222 34 32 ILE N N 121.09 . 1
223 35 33 ILE H H 8.81 . 1
224 35 33 ILE HA H 4.22 . 1
225 35 33 ILE HB H 1.71 . 1
226 35 33 ILE HG12 H 1.54 . 2
227 35 33 ILE HG13 H 1.54 . 2
228 35 33 ILE HG2 H 0.62 . 1
229 35 33 ILE HD1 H 0.79 . 1
230 35 33 ILE CA C 61.72 . 1
231 35 33 ILE CB C 38.79 . 1
232 35 33 ILE CG1 C 27.71 . 1
233 35 33 ILE CG2 C 17.00 . 1
234 35 33 ILE CD1 C 13.45 . 1
235 35 33 ILE N N 126.23 . 1
236 36 34 GLY HA2 H 3.85 . 1
237 36 34 GLY HA3 H 4.00 . 1
238 36 34 GLY CA C 45.52 . 1
239 37 35 TYR H H 7.34 . 1
240 37 35 TYR HA H 5.07 . 1
241 37 35 TYR HB2 H 2.63 . 1
242 37 35 TYR HB3 H 2.81 . 1
243 37 35 TYR CA C 57.93 . 1
244 37 35 TYR CB C 38.95 . 1
245 37 35 TYR N N 120.40 . 1
246 38 36 ARG HA H 5.15 . 1
247 38 36 ARG HB2 H 1.48 . 1
248 38 36 ARG HB3 H 1.73 . 1
249 38 36 ARG CA C 54.45 . 1
250 38 36 ARG CB C 31.53 . 1
251 39 37 ILE H H 9.04 . 1
252 39 37 ILE HA H 5.06 . 1
253 39 37 ILE HB H 1.45 . 1
254 39 37 ILE HG13 H 1.22 . 1
255 39 37 ILE HG2 H 0.76 . 1
256 39 37 ILE HD1 H 0.27 . 1
257 39 37 ILE CA C 60.03 . 1
258 39 37 ILE CB C 40.78 . 1
259 39 37 ILE CG1 C 27.77 . 1
260 39 37 ILE CG2 C 17.08 . 1
261 39 37 ILE CD1 C 14.20 . 1
262 39 37 ILE N N 129.57 . 1
263 40 38 THR H H 8.88 . 1
264 40 38 THR HA H 5.21 . 1
265 40 38 THR HB H 3.98 . 1
266 40 38 THR HG2 H 1.20 . 1
267 40 38 THR CA C 61.13 . 1
268 40 38 THR CB C 71.09 . 1
269 40 38 THR CG2 C 21.41 . 1
270 40 38 THR N N 120.43 . 1
271 41 39 VAL H H 8.82 . 1
272 41 39 VAL HA H 5.03 . 1
273 41 39 VAL HB H 1.93 . 1
274 41 39 VAL HG1 H 0.84 . 1
275 41 39 VAL HG2 H 0.70 . 1
276 41 39 VAL CA C 61.28 . 1
277 41 39 VAL CB C 33.80 . 1
278 41 39 VAL CG1 C 21.52 . 1
279 42 40 VAL H H 9.10 . 1
280 42 40 VAL HA H 4.65 . 1
281 42 40 VAL HB H 2.01 . 1
282 42 40 VAL HG1 H 0.91 . 1
283 42 40 VAL CA C 60.32 . 1
284 42 40 VAL CB C 35.80 . 1
285 42 40 VAL CG1 C 20.70 . 1
286 42 40 VAL N N 127.67 . 1
287 43 41 ALA H H 9.42 . 1
288 43 41 ALA HA H 4.41 . 1
289 43 41 ALA HB H 1.31 . 1
290 43 41 ALA CA C 52.42 . 1
291 43 41 ALA CB C 18.75 . 1
292 43 41 ALA N N 131.34 . 1
293 44 42 ALA H H 8.26 . 1
294 44 42 ALA HA H 4.12 . 1
295 44 42 ALA HB H 1.32 . 1
296 44 42 ALA CA C 53.79 . 1
297 44 42 ALA CB C 18.68 . 1
298 44 42 ALA N N 126.04 . 1
299 45 43 GLY H H 8.70 . 1
300 45 43 GLY HA2 H 3.70 . 1
301 45 43 GLY HA3 H 4.12 . 1
302 45 43 GLY CA C 45.62 . 1
303 46 44 GLU H H 8.11 . 1
304 46 44 GLU HA H 4.47 . 1
305 46 44 GLU HB3 H 2.17 . 1
306 46 44 GLU HG3 H 2.27 . 1
307 46 44 GLU CA C 55.87 . 1
308 46 44 GLU CB C 30.52 . 1
309 46 44 GLU CG C 36.50 . 1
310 46 44 GLU N N 119.65 . 1
311 47 45 GLY H H 8.40 . 1
312 47 45 GLY HA2 H 4.12 . 2
313 47 45 GLY HA3 H 4.12 . 2
314 47 45 GLY CA C 45.91 . 1
315 47 45 GLY N N 107.16 . 1
316 48 46 ILE H H 7.44 . 1
317 48 46 ILE HA H 4.62 . 1
318 48 46 ILE HB H 1.85 . 1
319 48 46 ILE HG13 H 1.15 . 1
320 48 46 ILE HG2 H 0.99 . 1
321 48 46 ILE HD1 H 0.87 . 1
322 48 46 ILE CA C 58.50 . 1
323 48 46 ILE CB C 39.40 . 1
324 48 46 ILE CG1 C 27.22 . 1
325 48 46 ILE CG2 C 16.89 . 1
326 48 46 ILE CD1 C 12.72 . 1
327 48 46 ILE N N 120.01 . 1
328 49 47 PRO HA H 4.53 . 1
329 49 47 PRO HB2 H 1.85 . 1
330 49 47 PRO HB3 H 2.30 . 1
331 49 47 PRO HG2 H 1.88 . 1
332 49 47 PRO HG3 H 2.12 . 1
333 49 47 PRO HD2 H 3.72 . 1
334 49 47 PRO HD3 H 4.04 . 1
335 49 47 PRO CA C 63.59 . 1
336 49 47 PRO CB C 31.88 . 1
337 49 47 PRO CG C 27.45 . 1
338 49 47 PRO CD C 51.51 . 1
339 50 48 ILE H H 8.72 . 1
340 50 48 ILE HA H 4.15 . 1
341 50 48 ILE HB H 1.84 . 1
342 50 48 ILE HG12 H 1.15 . 1
343 50 48 ILE HG13 H 1.56 . 1
344 50 48 ILE HG2 H 1.08 . 1
345 50 48 ILE HD1 H 1.01 . 0
346 50 48 ILE CA C 63.31 . 1
347 50 48 ILE CB C 38.02 . 1
348 50 48 ILE CG1 C 28.81 . 1
349 50 48 ILE CG2 C 22.23 . 1
350 50 48 ILE CD1 C 18.45 . 1
351 50 48 ILE N N 122.12 . 1
352 51 49 PHE HA H 4.77 . 1
353 51 49 PHE HB2 H 3.08 . 2
354 51 49 PHE HB3 H 3.08 . 2
355 51 49 PHE HE1 H 7.18 . 0
356 51 49 PHE HE2 H 7.18 . 0
357 51 49 PHE CA C 57.90 . 1
358 51 49 PHE CB C 41.87 . 1
359 51 49 PHE CE2 C 131.65 . 3
360 52 50 GLU HA H 5.35 . 1
361 52 50 GLU HB2 H 2.01 . 1
362 52 50 GLU HB3 H 2.17 . 1
363 52 50 GLU HG3 H 1.90 . 1
364 52 50 GLU CA C 55.14 . 1
365 52 50 GLU CB C 32.03 . 1
366 52 50 GLU CG C 36.44 . 1
367 53 51 ASP H H 8.85 . 1
368 53 51 ASP HA H 5.00 . 1
369 53 51 ASP HB2 H 2.51 . 1
370 53 51 ASP HB3 H 2.57 . 1
371 53 51 ASP CA C 52.95 . 1
372 53 51 ASP CB C 44.77 . 1
373 53 51 ASP N N 122.75 . 1
374 54 52 PHE H H 8.77 . 1
375 54 52 PHE HA H 5.38 . 1
376 54 52 PHE HB2 H 2.85 . 1
377 54 52 PHE HB3 H 2.99 . 1
378 54 52 PHE HD1 H 7.04 . 3
379 54 52 PHE CA C 56.18 . 1
380 54 52 PHE CB C 42.11 . 1
381 54 52 PHE N N 121.10 . 1
382 55 53 VAL H H 8.29 . 1
383 55 53 VAL HA H 4.32 . 1
384 55 53 VAL HB H 1.66 . 1
385 55 53 VAL HG1 H 1.08 . 1
386 55 53 VAL HG2 H 0.81 . 1
387 55 53 VAL CA C 59.14 . 1
388 55 53 VAL CB C 34.94 . 1
389 55 53 VAL CG1 C 20.79 . 1
390 55 53 VAL N N 125.76 . 1
391 56 54 ASP H H 8.46 . 1
392 56 54 ASP HA H 4.56 . 1
393 56 54 ASP HB2 H 2.85 . 1
394 56 54 ASP HB3 H 2.93 . 1
395 56 54 ASP CA C 54.98 . 1
396 56 54 ASP CB C 42.73 . 1
397 56 54 ASP N N 127.10 . 1
398 57 55 SER H H 8.26 . 1
399 57 55 SER HA H 4.33 . 1
400 57 55 SER HB3 H 4.10 . 1
401 57 55 SER CA C 60.63 . 1
402 57 55 SER CB C 62.68 . 1
403 57 55 SER N N 119.63 . 1
404 58 56 SER H H 9.08 . 1
405 58 56 SER HA H 4.40 . 1
406 58 56 SER HB3 H 4.05 . 1
407 58 56 SER CA C 60.43 . 1
408 58 56 SER CB C 63.70 . 1
409 58 56 SER N N 117.03 . 1
410 59 57 VAL H H 7.57 . 1
411 59 57 VAL HA H 3.79 . 1
412 59 57 VAL HB H 2.27 . 1
413 59 57 VAL HG1 H 1.31 . 1
414 59 57 VAL HG2 H 1.14 . 1
415 59 57 VAL CA C 65.67 . 1
416 59 57 VAL CB C 32.40 . 1
417 59 57 VAL CG1 C 22.60 . 1
418 59 57 VAL CG2 C 21.98 . 1
419 59 57 VAL N N 119.35 . 1
420 60 58 GLY H H 6.12 . 1
421 60 58 GLY HA2 H 1.46 . 1
422 60 58 GLY HA3 H 3.39 . 1
423 60 58 GLY CA C 44.43 . 1
424 60 58 GLY N N 104.07 . 1
425 61 59 TYR H H 6.08 . 1
426 61 59 TYR HA H 5.03 . 1
427 61 59 TYR HB2 H 2.43 . 1
428 61 59 TYR HB3 H 2.75 . 1
429 61 59 TYR HD1 H 6.76 . 3
430 61 59 TYR HE1 H 6.37 . 3
431 61 59 TYR CA C 56.32 . 1
432 61 59 TYR CB C 41.70 . 1
433 61 59 TYR CD1 C 133.19 . 3
434 61 59 TYR N N 117.69 . 1
435 62 60 TYR H H 8.44 . 1
436 62 60 TYR HA H 4.44 . 1
437 62 60 TYR HB2 H 2.62 . 1
438 62 60 TYR HB3 H 3.23 . 1
439 62 60 TYR HD1 H 6.95 . 3
440 62 60 TYR HE1 H 6.76 . 3
441 62 60 TYR CA C 58.56 . 1
442 62 60 TYR CB C 43.55 . 1
443 62 60 TYR CD1 C 132.75 . 3
444 62 60 TYR N N 126.65 . 1
445 63 61 THR H H 7.38 . 1
446 63 61 THR HA H 4.78 . 1
447 63 61 THR HB H 3.62 . 1
448 63 61 THR HG2 H 0.96 . 1
449 63 61 THR CA C 61.61 . 1
450 63 61 THR CB C 69.81 . 1
451 63 61 THR CG2 C 21.37 . 1
452 63 61 THR N N 122.16 . 1
453 64 62 VAL H H 8.86 . 1
454 64 62 VAL HA H 3.66 . 1
455 64 62 VAL HB H 1.94 . 1
456 64 62 VAL HG1 H 0.78 . 1
457 64 62 VAL HG2 H 0.51 . 1
458 64 62 VAL CA C 61.84 . 1
459 64 62 VAL CB C 31.84 . 1
460 64 62 VAL CG1 C 20.79 . 1
461 64 62 VAL CG2 C 21.31 . 1
462 64 62 VAL N N 127.94 . 1
463 65 63 THR H H 7.29 . 1
464 65 63 THR HA H 4.64 . 1
465 65 63 THR HB H 4.21 . 1
466 65 63 THR HG2 H 1.01 . 1
467 65 63 THR CA C 59.47 . 1
468 65 63 THR CB C 71.16 . 1
469 65 63 THR CG2 C 21.51 . 1
470 65 63 THR N N 116.15 . 1
471 66 64 GLY H H 8.45 . 1
472 66 64 GLY HA2 H 3.75 . 1
473 66 64 GLY HA3 H 4.00 . 1
474 66 64 GLY CA C 45.86 . 1
475 66 64 GLY N N 105.56 . 1
476 67 65 LEU H H 7.85 . 1
477 67 65 LEU HA H 4.18 . 1
478 67 65 LEU HB3 H 1.09 . 1
479 67 65 LEU HG H 0.99 . 1
480 67 65 LEU HD1 H 0.30 . 1
481 67 65 LEU HD2 H -0.19 . 1
482 67 65 LEU CA C 53.38 . 1
483 67 65 LEU CB C 41.63 . 1
484 67 65 LEU CG C 26.49 . 1
485 67 65 LEU CD2 C 19.98 . 1
486 67 65 LEU N N 119.08 . 1
487 68 66 GLU H H 8.50 . 1
488 68 66 GLU HA H 4.92 . 1
489 68 66 GLU HB2 H 1.97 . 1
490 68 66 GLU HB3 H 2.07 . 1
491 68 66 GLU HG3 H 2.25 . 1
492 68 66 GLU CA C 52.51 . 1
493 68 66 GLU CB C 31.04 . 1
494 68 66 GLU CG C 35.95 . 1
495 68 66 GLU N N 120.03 . 1
496 69 67 PRO HA H 4.47 . 1
497 69 67 PRO HB2 H 1.85 . 1
498 69 67 PRO HB3 H 2.14 . 1
499 69 67 PRO HG3 H 2.05 . 1
500 69 67 PRO HD2 H 3.60 . 1
501 69 67 PRO HD3 H 3.75 . 1
502 69 67 PRO CA C 62.74 . 1
503 69 67 PRO CB C 31.41 . 1
504 69 67 PRO CG C 27.34 . 1
505 69 67 PRO CD C 50.70 . 1
506 70 68 GLY H H 8.50 . 1
507 70 68 GLY HA2 H 3.63 . 1
508 70 68 GLY HA3 H 4.06 . 1
509 70 68 GLY CA C 45.83 . 1
510 70 68 GLY N N 106.94 . 1
511 71 69 ILE H H 7.51 . 1
512 71 69 ILE HA H 4.08 . 1
513 71 69 ILE HB H 1.54 . 1
514 71 69 ILE HG13 H 1.21 . 1
515 71 69 ILE HG2 H 0.22 . 1
516 71 69 ILE HD1 H 0.69 . 1
517 71 69 ILE CA C 58.71 . 1
518 71 69 ILE CB C 40.41 . 1
519 71 69 ILE CG1 C 27.18 . 1
520 71 69 ILE CG2 C 16.11 . 1
521 71 69 ILE CD1 C 11.78 . 1
522 71 69 ILE N N 120.08 . 1
523 72 70 ASP H H 8.19 . 1
524 72 70 ASP HA H 4.93 . 1
525 72 70 ASP HB2 H 2.33 . 1
526 72 70 ASP HB3 H 2.46 . 1
527 72 70 ASP CA C 54.26 . 1
528 72 70 ASP CB C 41.12 . 1
529 72 70 ASP N N 124.92 . 1
530 73 71 TYR H H 9.31 . 1
531 73 71 TYR HA H 5.07 . 1
532 73 71 TYR HB2 H 2.66 . 1
533 73 71 TYR HB3 H 2.81 . 1
534 73 71 TYR HD1 H 6.86 . 3
535 73 71 TYR CA C 57.39 . 1
536 73 71 TYR CB C 40.55 . 1
537 73 71 TYR CD1 C 133.16 . 3
538 73 71 TYR N N 122.44 . 1
539 74 72 ASP H H 9.29 . 1
540 74 72 ASP HA H 5.22 . 1
541 74 72 ASP HB2 H 2.56 . 1
542 74 72 ASP HB3 H 2.71 . 1
543 74 72 ASP CA C 53.90 . 1
544 74 72 ASP CB C 42.12 . 1
545 74 72 ASP N N 122.98 . 1
546 75 73 ILE H H 8.81 . 1
547 75 73 ILE HA H 5.47 . 1
548 75 73 ILE HB H 1.73 . 1
549 75 73 ILE HG13 H 1.72 . 1
550 75 73 ILE HG2 H 0.94 . 1
551 75 73 ILE HD1 H 0.71 . 1
552 75 73 ILE CA C 58.40 . 1
553 75 73 ILE CB C 40.90 . 1
554 75 73 ILE CG1 C 28.91 . 1
555 75 73 ILE CG2 C 15.72 . 1
556 75 73 ILE CD1 C 13.78 . 1
557 75 73 ILE N N 124.27 . 1
558 76 74 SER H H 8.76 . 1
559 76 74 SER HA H 5.80 . 1
560 76 74 SER HB2 H 3.65 . 1
561 76 74 SER HB3 H 3.77 . 1
562 76 74 SER CA C 56.34 . 1
563 76 74 SER CB C 66.18 . 1
564 76 74 SER N N 121.30 . 1
565 77 75 VAL H H 9.42 . 1
566 77 75 VAL HA H 4.76 . 1
567 77 75 VAL HB H 2.00 . 1
568 77 75 VAL HG1 H 0.48 . 1
569 77 75 VAL CA C 61.19 . 1
570 77 75 VAL CB C 33.27 . 1
571 77 75 VAL CG1 C 20.72 . 1
572 77 75 VAL N N 124.74 . 1
573 78 76 ILE H H 9.37 . 1
574 78 76 ILE HA H 4.71 . 1
575 78 76 ILE HB H 1.89 . 1
576 78 76 ILE HG12 H 1.23 . 1
577 78 76 ILE HG13 H 1.64 . 1
578 78 76 ILE HG2 H 0.95 . 1
579 78 76 ILE HD1 H 0.89 . 1
580 78 76 ILE CA C 61.16 . 1
581 78 76 ILE CB C 41.05 . 1
582 78 76 ILE CG1 C 27.84 . 1
583 78 76 ILE CG2 C 17.82 . 1
584 78 76 ILE CD1 C 14.10 . 1
585 78 76 ILE N N 126.30 . 1
586 79 77 THR H H 8.55 . 1
587 79 77 THR HA H 4.28 . 1
588 79 77 THR HB H 4.20 . 1
589 79 77 THR HG2 H 1.19 . 1
590 79 77 THR CA C 64.26 . 1
591 79 77 THR CB C 69.13 . 1
592 79 77 THR CG2 C 21.77 . 1
593 79 77 THR N N 122.35 . 1
594 80 78 LEU H H 8.66 . 1
595 80 78 LEU HA H 4.73 . 1
596 80 78 LEU HB2 H 1.39 . 1
597 80 78 LEU HB3 H 1.55 . 1
598 80 78 LEU HG H 0.31 . 1
599 80 78 LEU HD1 H -0.18 . 1
600 80 78 LEU CA C 54.06 . 1
601 80 78 LEU CB C 41.47 . 1
602 80 78 LEU CG C 25.47 . 1
603 80 78 LEU CD1 C 20.11 . 1
604 80 78 LEU N N 128.90 . 1
605 81 79 ILE H H 8.35 . 1
606 81 79 ILE HA H 4.87 . 1
607 81 79 ILE HB H 1.93 . 1
608 81 79 ILE HG12 H 1.25 . 1
609 81 79 ILE HG13 H 1.48 . 1
610 81 79 ILE HG2 H 0.97 . 1
611 81 79 ILE HD1 H 0.95 . 1
612 81 79 ILE CA C 59.30 . 1
613 81 79 ILE CB C 40.51 . 1
614 81 79 ILE CG1 C 27.07 . 1
615 81 79 ILE CG2 C 17.47 . 1
616 81 79 ILE CD1 C 13.31 . 1
617 81 79 ILE N N 121.64 . 1
618 82 80 ASN H H 8.82 . 1
619 82 80 ASN HA H 4.64 . 1
620 82 80 ASN HB2 H 2.73 . 1
621 82 80 ASN HB3 H 2.91 . 1
622 82 80 ASN CA C 53.45 . 1
623 82 80 ASN CB C 38.94 . 1
624 82 80 ASN N N 123.24 . 1
625 83 81 GLY H H 8.63 . 1
626 83 81 GLY HA3 H 4.00 . 1
627 83 81 GLY CA C 45.42 . 1
628 83 81 GLY N N 112.68 . 1
629 84 82 GLY H H 8.28 . 1
630 84 82 GLY HA3 H 3.98 . 1
631 84 82 GLY CA C 45.19 . 1
632 84 82 GLY N N 108.56 . 1
633 85 83 GLU H H 8.46 . 1
634 85 83 GLU HA H 4.32 . 1
635 85 83 GLU HB2 H 1.97 . 1
636 85 83 GLU HB3 H 2.07 . 1
637 85 83 GLU CA C 56.48 . 1
638 85 83 GLU CB C 30.48 . 1
639 85 83 GLU N N 120.69 . 1
640 86 84 SER H H 8.35 . 1
641 86 84 SER HA H 4.43 . 1
642 86 84 SER HB3 H 3.83 . 1
643 86 84 SER CA C 57.92 . 1
644 86 84 SER CB C 63.72 . 1
645 86 84 SER N N 116.86 . 1
646 87 85 ALA H H 8.24 . 1
647 87 85 ALA HA H 4.58 . 1
648 87 85 ALA HB H 1.34 . 1
649 87 85 ALA CA C 50.45 . 1
650 87 85 ALA CB C 18.11 . 1
651 87 85 ALA N N 126.89 . 1
652 88 86 PRO HA H 4.47 . 1
653 88 86 PRO HB2 H 1.90 . 1
654 88 86 PRO HB3 H 2.27 . 1
655 88 86 PRO CA C 62.96 . 1
656 88 86 PRO CB C 31.46 . 1
657 89 87 THR H H 8.27 . 1
658 89 87 THR HA H 4.34 . 1
659 89 87 THR HB H 4.21 . 1
660 89 87 THR HG2 H 1.20 . 1
661 89 87 THR CA C 62.32 . 1
662 89 87 THR CB C 69.53 . 1
663 89 87 THR CG2 C 21.77 . 1
664 89 87 THR N N 114.28 . 1
665 90 88 THR H H 8.09 . 1
666 90 88 THR HA H 4.33 . 1
667 90 88 THR HB H 4.20 . 1
668 90 88 THR CA C 61.89 . 1
669 90 88 THR CB C 69.50 . 1
670 90 88 THR CG2 C 21.77 . 1
671 90 88 THR N N 116.29 . 1
672 91 89 LEU H H 8.29 . 1
673 91 89 LEU HA H 4.41 . 1
674 91 89 LEU HB2 H 1.62 . 2
675 91 89 LEU HB3 H 1.62 . 2
676 91 89 LEU HG H 1.62 . 1
677 91 89 LEU HD1 H 0.91 . 1
678 91 89 LEU HD2 H 0.86 . 1
679 91 89 LEU CA C 55.59 . 1
680 91 89 LEU CB C 41.60 . 1
681 91 89 LEU CG C 27.57 . 1
682 91 89 LEU CD1 C 24.92 . 1
683 91 89 LEU CD2 C 23.48 . 1
684 91 89 LEU N N 124.66 . 1
685 92 90 THR H H 8.10 . 1
686 92 90 THR HA H 4.30 . 1
687 92 90 THR HB H 4.18 . 1
688 92 90 THR HG2 H 1.20 . 1
689 92 90 THR CA C 61.89 . 1
690 92 90 THR CB C 69.50 . 1
691 92 90 THR CG2 C 21.77 . 1
692 92 90 THR N N 115.03 . 1
693 93 91 GLN H H 8.38 . 1
694 93 91 GLN HA H 4.35 . 1
695 93 91 GLN HB2 H 1.98 . 1
696 93 91 GLN HB3 H 2.10 . 1
697 93 91 GLN HG3 H 2.36 . 1
698 93 91 GLN CA C 55.72 . 1
699 93 91 GLN CB C 29.05 . 1
700 93 91 GLN CG C 33.86 . 1
701 93 91 GLN N N 123.20 . 1
702 94 92 GLN H H 8.48 . 1
703 94 92 GLN HA H 4.40 . 1
704 94 92 GLN HB2 H 1.99 . 1
705 94 92 GLN HB3 H 2.14 . 1
706 94 92 GLN CA C 55.78 . 1
707 94 92 GLN CB C 29.10 . 1
708 94 92 GLN N N 122.72 . 1
709 95 93 THR H H 7.88 . 1
710 95 93 THR HA H 4.41 . 1
711 95 93 THR CA C 63.17 . 1
712 95 93 THR CB C 70.40 . 1
713 95 93 THR N N 121.21 . 1
stop_
save_
save_assigned_chem_shift_list_1_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'3D HNCACB'
'3D CBCA(CO)NH'
'3D HCCH-TOCSY'
'3D 1H-13C NOESY'
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 APT
_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
1 201 1 SER HA H 4.58 . 1
2 201 1 SER HB3 H 3.91 . 1
3 201 1 SER CA C 58.43 . 1
4 201 1 SER CB C 64.12 . 1
5 202 2 SER H H 8.52 . 1
6 202 2 SER HA H 4.56 . 1
7 202 2 SER HB2 H 3.89 . 1
8 202 2 SER HB3 H 3.93 . 1
9 202 2 SER CA C 58.30 . 1
10 202 2 SER CB C 63.89 . 1
11 202 2 SER N N 118.00 . 1
12 203 3 SER H H 8.35 . 1
13 203 3 SER HA H 4.86 . 1
14 203 3 SER HB3 H 3.90 . 1
15 203 3 SER CA C 56.09 . 1
16 203 3 SER CB C 63.92 . 1
17 203 3 SER N N 118.16 . 1
18 204 4 PRO HA H 4.63 . 1
19 204 4 PRO HB2 H 1.92 . 1
20 204 4 PRO HB3 H 2.41 . 1
21 204 4 PRO HG2 H 1.96 . 1
22 204 4 PRO HG3 H 2.11 . 1
23 204 4 PRO HD3 H 3.86 . 1
24 204 4 PRO CA C 63.95 . 1
25 204 4 PRO CB C 32.66 . 1
26 204 4 PRO CG C 27.29 . 1
27 204 4 PRO CD C 51.01 . 1
28 205 5 ILE H H 7.64 . 1
29 205 5 ILE HA H 4.71 . 1
30 205 5 ILE HB H 1.50 . 1
31 205 5 ILE HG12 H 0.80 . 1
32 205 5 ILE HG13 H 1.27 . 1
33 205 5 ILE HG2 H 0.46 . 1
34 205 5 ILE HD1 H 0.47 . 1
35 205 5 ILE CA C 59.75 . 1
36 205 5 ILE CB C 39.74 . 1
37 205 5 ILE CG1 C 27.91 . 1
38 205 5 ILE CG2 C 16.88 . 1
39 205 5 ILE CD1 C 13.92 . 1
40 205 5 ILE N N 117.53 . 1
41 206 6 GLN H H 8.27 . 1
42 206 6 GLN HA H 4.79 . 1
43 206 6 GLN HB2 H 1.95 . 1
44 206 6 GLN HB3 H 2.15 . 1
45 206 6 GLN HG3 H 2.37 . 1
46 206 6 GLN HE21 H 6.94 . 1
47 206 6 GLN HE22 H 7.58 . 1
48 206 6 GLN CA C 54.63 . 1
49 206 6 GLN CB C 31.75 . 1
50 206 6 GLN CG C 33.66 . 1
51 206 6 GLN N N 125.25 . 1
52 207 7 GLY H H 8.13 . 1
53 207 7 GLY HA2 H 3.13 . 1
54 207 7 GLY HA3 H 3.79 . 1
55 207 7 GLY CA C 46.28 . 1
56 207 7 GLY N N 111.33 . 1
57 208 8 SER H H 6.99 . 1
58 208 8 SER HA H 4.55 . 1
59 208 8 SER HB2 H 3.76 . 1
60 208 8 SER HB3 H 3.82 . 1
61 208 8 SER CA C 57.29 . 1
62 208 8 SER CB C 65.83 . 1
63 208 8 SER N N 109.86 . 1
64 209 9 TRP H H 8.65 . 1
65 209 9 TRP HA H 5.08 . 1
66 209 9 TRP HB2 H 3.17 . 1
67 209 9 TRP HB3 H 3.21 . 1
68 209 9 TRP HD1 H 7.53 . 1
69 209 9 TRP HE1 H 10.48 . 1
70 209 9 TRP HE3 H 7.12 . 1
71 209 9 TRP HZ2 H 7.09 . 1
72 209 9 TRP HH2 H 6.80 . 1
73 209 9 TRP CA C 58.02 . 1
74 209 9 TRP CB C 31.00 . 1
75 209 9 TRP CD1 C 127.47 . 1
76 209 9 TRP CZ2 C 115.20 . 1
77 209 9 TRP CH2 C 122.87 . 1
78 209 9 TRP N N 122.32 . 1
79 209 9 TRP NE1 N 130.01 . 1
80 210 10 THR H H 9.84 . 1
81 210 10 THR HA H 4.91 . 1
82 210 10 THR HB H 4.15 . 1
83 210 10 THR HG2 H 1.17 . 1
84 210 10 THR CA C 61.13 . 1
85 210 10 THR CB C 71.67 . 1
86 210 10 THR CG2 C 19.90 . 1
87 210 10 THR N N 118.41 . 1
88 211 11 TRP H H 8.62 . 1
89 211 11 TRP HA H 4.71 . 1
90 211 11 TRP HB2 H 1.79 . 1
91 211 11 TRP HB3 H 2.86 . 1
92 211 11 TRP HE1 H 9.84 . 1
93 211 11 TRP HE3 H 6.67 . 1
94 211 11 TRP HZ2 H 7.21 . 1
95 211 11 TRP HZ3 H 6.50 . 1
96 211 11 TRP HH2 H 6.96 . 1
97 211 11 TRP CA C 55.85 . 1
98 211 11 TRP CB C 28.72 . 1
99 211 11 TRP CD1 C 127.81 . 1
100 211 11 TRP CE3 C 119.61 . 1
101 211 11 TRP CZ2 C 113.24 . 1
102 211 11 TRP CZ3 C 121.09 . 1
103 211 11 TRP CH2 C 122.81 . 1
104 211 11 TRP N N 128.47 . 1
105 211 11 TRP NE1 N 127.55 . 1
106 212 12 GLU H H 8.22 . 1
107 212 12 GLU HA H 4.37 . 1
108 212 12 GLU HB2 H 1.78 . 1
109 212 12 GLU HB3 H 1.89 . 1
110 212 12 GLU HG2 H 2.03 . 1
111 212 12 GLU HG3 H 2.09 . 1
112 212 12 GLU CA C 55.45 . 1
113 212 12 GLU CB C 32.59 . 1
114 212 12 GLU CG C 36.24 . 1
115 212 12 GLU N N 126.98 . 1
116 213 13 ASN H H 9.22 . 1
117 213 13 ASN HA H 4.18 . 1
118 213 13 ASN HB2 H 2.60 . 1
119 213 13 ASN HB3 H 2.91 . 1
120 213 13 ASN HD21 H 6.88 . 1
121 213 13 ASN HD22 H 7.59 . 1
122 213 13 ASN CA C 53.90 . 1
123 213 13 ASN CB C 37.48 . 1
124 213 13 ASN N N 124.48 . 1
125 213 13 ASN ND2 N 113.41 . 1
126 214 14 GLY H H 7.67 . 1
127 214 14 GLY HA2 H 3.07 . 1
128 214 14 GLY HA3 H 3.75 . 1
129 214 14 GLY CA C 45.96 . 1
130 214 14 GLY N N 101.87 . 1
131 215 15 LYS H H 6.82 . 1
132 215 15 LYS HA H 4.47 . 1
133 215 15 LYS HB2 H 1.66 . 1
134 215 15 LYS HB3 H 1.86 . 1
135 215 15 LYS HG2 H 1.30 . 1
136 215 15 LYS HG3 H 1.36 . 1
137 215 15 LYS HD2 H 1.59 . 1
138 215 15 LYS HD3 H 1.71 . 1
139 215 15 LYS HE2 H 2.97 . 1
140 215 15 LYS HE3 H 3.01 . 1
141 215 15 LYS CA C 54.81 . 1
142 215 15 LYS CB C 35.92 . 1
143 215 15 LYS CG C 24.01 . 1
144 215 15 LYS CD C 29.15 . 1
145 215 15 LYS CE C 42.49 . 1
146 215 15 LYS N N 117.09 . 1
147 216 16 TRP H H 9.27 . 1
148 216 16 TRP HA H 5.35 . 1
149 216 16 TRP HB2 H 3.12 . 1
150 216 16 TRP HB3 H 3.48 . 1
151 216 16 TRP HD1 H 7.53 . 1
152 216 16 TRP HE1 H 10.48 . 1
153 216 16 TRP HE3 H 7.30 . 1
154 216 16 TRP HZ2 H 7.08 . 1
155 216 16 TRP HZ3 H 6.80 . 1
156 216 16 TRP HH2 H 7.00 . 1
157 216 16 TRP CA C 58.37 . 1
158 216 16 TRP CB C 30.31 . 1
159 216 16 TRP N N 125.33 . 1
160 217 17 THR H H 10.01 . 1
161 217 17 THR HA H 5.60 . 1
162 217 17 THR HB H 4.02 . 1
163 217 17 THR HG2 H 1.11 . 1
164 217 17 THR CA C 61.70 . 1
165 217 17 THR CB C 72.51 . 1
166 217 17 THR CG2 C 20.98 . 1
167 217 17 THR N N 125.74 . 1
168 218 18 TRP H H 9.67 . 1
169 218 18 TRP HA H 4.30 . 1
170 218 18 TRP HB3 H 2.34 . 1
171 218 18 TRP HD1 H 7.56 . 1
172 218 18 TRP HE1 H 9.44 . 1
173 218 18 TRP HZ2 H 6.91 . 1
174 218 18 TRP CA C 57.92 . 1
175 218 18 TRP CB C 28.17 . 1
176 218 18 TRP CD1 C 127.47 . 1
177 218 18 TRP CZ2 C 113.24 . 1
178 218 18 TRP N N 135.30 . 1
179 219 19 LYS H H 7.55 . 1
180 219 19 LYS HA H 5.24 . 1
181 219 19 LYS HB2 H 1.42 . 1
182 219 19 LYS HB3 H 1.63 . 1
183 219 19 LYS HG2 H 1.24 . 1
184 219 19 LYS HG3 H 1.32 . 1
185 219 19 LYS HD2 H 1.53 . 1
186 219 19 LYS HD3 H 1.62 . 1
187 219 19 LYS HE3 H 2.86 . 1
188 219 19 LYS CA C 54.36 . 1
189 219 19 LYS CB C 35.32 . 1
190 219 19 LYS CG C 24.72 . 1
191 219 19 LYS CD C 29.04 . 1
192 219 19 LYS CE C 41.59 . 1
193 219 19 LYS N N 126.23 . 1
194 220 20 GLY H H 8.50 . 1
195 220 20 GLY HA2 H 3.74 . 1
196 220 20 GLY HA3 H 4.29 . 1
197 220 20 GLY CA C 45.92 . 1
198 220 20 GLY N N 111.11 . 1
199 221 21 ILE H H 8.49 . 1
200 221 21 ILE HA H 5.46 . 1
201 221 21 ILE HB H 1.66 . 1
202 221 21 ILE HG12 H 1.13 . 1
203 221 21 ILE HG13 H 1.45 . 1
204 221 21 ILE HG2 H 0.76 . 1
205 221 21 ILE HD1 H 0.78 . 1
206 221 21 ILE CA C 59.07 . 1
207 221 21 ILE CB C 41.43 . 1
208 221 21 ILE CG1 C 27.44 . 1
209 221 21 ILE CG2 C 17.35 . 1
210 221 21 ILE CD1 C 13.07 . 1
211 221 21 ILE N N 120.66 . 1
212 222 22 ILE H H 9.21 . 1
213 222 22 ILE HA H 5.51 . 1
214 222 22 ILE HB H 1.66 . 1
215 222 22 ILE HG12 H 1.13 . 1
216 222 22 ILE HG13 H 1.45 . 1
217 222 22 ILE HG2 H 0.80 . 1
218 222 22 ILE HD1 H 0.56 . 1
219 222 22 ILE CA C 59.25 . 1
220 222 22 ILE CB C 41.72 . 1
221 222 22 ILE CG1 C 27.22 . 1
222 222 22 ILE CG2 C 17.25 . 1
223 222 22 ILE CD1 C 14.50 . 1
224 222 22 ILE N N 125.74 . 1
225 223 23 ARG H H 8.30 . 1
226 223 23 ARG HA H 4.74 . 1
227 223 23 ARG HB2 H 1.64 . 1
228 223 23 ARG HB3 H 1.96 . 1
229 223 23 ARG HG3 H 1.31 . 1
230 223 23 ARG HD2 H 3.09 . 1
231 223 23 ARG HD3 H 3.11 . 1
232 223 23 ARG CA C 55.72 . 1
233 223 23 ARG CB C 32.36 . 1
234 223 23 ARG CG C 27.43 . 1
235 223 23 ARG CD C 43.47 . 1
236 223 23 ARG N N 126.29 . 1
237 224 24 LEU H H 9.98 . 1
238 224 24 LEU HA H 4.51 . 1
239 224 24 LEU HB3 H 1.58 . 1
240 224 24 LEU HG H 0.57 . 1
241 224 24 LEU HD1 H 0.72 . 1
242 224 24 LEU CA C 54.49 . 1
243 224 24 LEU CB C 41.31 . 1
244 224 24 LEU CG C 25.95 . 1
245 224 24 LEU CD1 C 22.23 . 1
246 224 24 LEU N N 127.92 . 1
247 225 25 GLU H H 8.62 . 1
248 225 25 GLU HA H 4.52 . 1
249 225 25 GLU HB2 H 1.83 . 1
250 225 25 GLU HB3 H 2.08 . 1
251 225 25 GLU HG2 H 2.23 . 1
252 225 25 GLU HG3 H 2.28 . 1
253 225 25 GLU CA C 55.54 . 1
254 225 25 GLU CB C 32.20 . 1
255 225 25 GLU CG C 36.09 . 1
256 225 25 GLU N N 121.37 . 1
257 226 26 GLN H H 8.22 . 1
258 226 26 GLN HA H 4.12 . 1
259 226 26 GLN HB2 H 1.93 . 1
260 226 26 GLN HB3 H 2.03 . 1
261 226 26 GLN HG3 H 2.32 . 1
262 226 26 GLN HE21 H 6.84 . 1
263 226 26 GLN HE22 H 7.66 . 1
264 226 26 GLN CA C 57.79 . 1
265 226 26 GLN CB C 30.60 . 1
266 226 26 GLN CG C 34.73 . 1
267 226 26 GLN N N 125.88 . 1
268 226 26 GLN NE2 N 112.23 . 1
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