data_16136
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR assignment of jerdostatin from Trimeresurus jerdonii
;
_BMRB_accession_number 16136
_BMRB_flat_file_name bmr16136.str
_Entry_type original
_Submission_date 2009-01-27
_Accession_date 2009-01-27
_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 Carbajo Rodrigo J. .
2 Sanz Libia . .
3 Mosulen Silvia . .
4 Calvete 'Juan Jose' . .
5 Pineda-Lucena Antonio . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 235
"13C chemical shifts" 102
"15N chemical shifts" 45
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2019-10-30 update BMRB 'complete entry, etc.'
2011-07-18 original author 'original release'
stop_
_Original_release_date 2009-01-27
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
NMR structure and dynamics of recombinant wild type and mutated jerdostatin, a selective inhibitor of integrin alpha(1)beta(1).
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 21656569
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Carbajo Rodrigo J. .
2 Sanz Libia . .
3 Mosulen Silvia . .
4 Perez Alicia . .
5 Marcinkiewicz Cezary . .
6 Pineda-Lucena Antonio . .
7 Calvete Juan J. .
stop_
_Journal_abbreviation Proteins
_Journal_name_full Proteins
_Journal_volume 79
_Journal_issue 8
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 2530
_Page_last 2542
_Year 2011
_Details .
loop_
_Keyword
disintegrins
venom
viper
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'jerdostatin polypeptide'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'jerdostatin polypeptide' $jerdostatin
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_jerdostatin
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common jerdostatin
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
loop_
_Biological_function
'Inhibits the adhesion of alpha-1/beta-1-K562 (ITGA1/ITGB1) cells to collagen IV.'
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 46
_Mol_residue_sequence
;
AMDCTTGPCCRQCKLKPAGT
TCWRTSVSSHYCTGRSCECP
SYPGNG
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 ALA 2 2 MET 3 3 ASP 4 4 CYS 5 5 THR
6 6 THR 7 7 GLY 8 8 PRO 9 9 CYS 10 10 CYS
11 11 ARG 12 12 GLN 13 13 CYS 14 14 LYS 15 15 LEU
16 16 LYS 17 17 PRO 18 18 ALA 19 19 GLY 20 20 THR
21 21 THR 22 22 CYS 23 23 TRP 24 24 ARG 25 25 THR
26 26 SER 27 27 VAL 28 28 SER 29 29 SER 30 30 HIS
31 31 TYR 32 32 CYS 33 33 THR 34 34 GLY 35 35 ARG
36 36 SER 37 37 CYS 38 38 GLU 39 39 CYS 40 40 PRO
41 41 SER 42 42 TYR 43 43 PRO 44 44 GLY 45 45 ASN
46 46 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
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
UNP Q7ZZM2 'Short disintegrin jerdostatin' . . . . .
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$jerdostatin 'Trimeresurus jerdonii' 135726 Eukaryota Metazoa Trimeresurus jerdonii
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
$jerdostatin 'recombinant technology' . Escherichia coli BL21(DE3) pET-32a
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
$jerdostatin 0.5 mM '[U-100% 15N]'
stop_
save_
############################
# Computer software used #
############################
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
processing
stop_
_Details .
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 700
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_2D_1H-1H_TOCSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_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' 0 . M
pH 4.5 . pH
pressure 1 . atm
temperature 300 . 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 . indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 . 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_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC'
'2D 1H-1H NOESY'
'2D 1H-1H TOCSY'
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 'jerdostatin polypeptide'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 3 3 ASP HA H 4.26 0.01 1
2 3 3 ASP HB2 H 2.67 0.01 2
3 3 3 ASP HB3 H 2.81 0.01 2
4 3 3 ASP CA C 53.3 0.1 1
5 3 3 ASP CB C 39.7 0.1 1
6 4 4 CYS H H 8.29 0.01 1
7 4 4 CYS HA H 4.81 0.01 1
8 4 4 CYS HB2 H 3.24 0.01 2
9 4 4 CYS HB3 H 3.32 0.01 2
10 4 4 CYS CB C 44.5 0.1 1
11 4 4 CYS N N 117.5 0.1 1
12 5 5 THR H H 8.44 0.01 1
13 5 5 THR HA H 4.25 0.01 1
14 5 5 THR HB H 4.04 0.01 1
15 5 5 THR HG2 H 1.22 0.01 1
16 5 5 THR CA C 62.9 0.1 1
17 5 5 THR CB C 69.1 0.1 1
18 5 5 THR CG2 C 22.2 0.1 1
19 5 5 THR N N 120.3 0.1 1
20 6 6 THR H H 8.28 0.01 1
21 6 6 THR HA H 4.63 0.01 1
22 6 6 THR HB H 4.17 0.01 1
23 6 6 THR HG2 H 1.16 0.01 1
24 6 6 THR CA C 64.6 0.1 1
25 6 6 THR CB C 71.1 0.1 1
26 6 6 THR CG2 C 21.0 0.1 1
27 6 6 THR N N 116.4 0.1 1
28 7 7 GLY H H 8.25 0.01 1
29 7 7 GLY HA2 H 4.08 0.01 2
30 7 7 GLY HA3 H 4.22 0.01 2
31 7 7 GLY CA C 45.5 0.1 1
32 7 7 GLY N N 108.8 0.1 1
33 8 8 PRO HA H 4.58 0.01 1
34 8 8 PRO HB2 H 1.92 0.01 2
35 8 8 PRO HB3 H 2.59 0.01 2
36 8 8 PRO HD2 H 3.67 0.01 2
37 8 8 PRO HD3 H 3.80 0.01 2
38 8 8 PRO HG2 H 2.02 0.01 2
39 8 8 PRO HG3 H 2.17 0.01 2
40 8 8 PRO CB C 33.3 0.1 1
41 8 8 PRO CD C 49.7 0.1 1
42 8 8 PRO CG C 28.2 0.1 1
43 9 9 CYS H H 8.66 0.01 1
44 9 9 CYS HA H 4.82 0.01 1
45 9 9 CYS HB2 H 2.53 0.01 2
46 9 9 CYS HB3 H 3.85 0.01 2
47 9 9 CYS CA C 56.0 0.1 1
48 9 9 CYS CB C 40.7 0.1 1
49 9 9 CYS N N 112.7 0.1 1
50 10 10 CYS H H 8.29 0.01 1
51 10 10 CYS HA H 5.09 0.01 1
52 10 10 CYS HB2 H 2.43 0.01 2
53 10 10 CYS HB3 H 3.44 0.01 2
54 10 10 CYS CA C 54.5 0.1 1
55 10 10 CYS N N 118.4 0.1 1
56 11 11 ARG H H 8.99 0.01 1
57 11 11 ARG HA H 4.55 0.01 1
58 11 11 ARG HB2 H 1.73 0.01 2
59 11 11 ARG HD2 H 3.21 0.01 1
60 11 11 ARG HD3 H 3.21 0.01 1
61 11 11 ARG HE H 7.29 0.01 1
62 11 11 ARG HG2 H 1.42 0.01 2
63 11 11 ARG HG3 H 1.61 0.01 2
64 11 11 ARG CA C 55.5 0.1 1
65 11 11 ARG CD C 43.3 0.1 1
66 11 11 ARG CG C 27.2 0.1 1
67 11 11 ARG N N 122.1 0.1 1
68 11 11 ARG NE N 109.3 0.1 1
69 12 12 GLN H H 9.64 0.01 1
70 12 12 GLN HA H 3.87 0.01 1
71 12 12 GLN HB2 H 2.06 0.01 2
72 12 12 GLN HB3 H 2.22 0.01 2
73 12 12 GLN HE21 H 6.84 0.01 2
74 12 12 GLN HE22 H 7.51 0.01 2
75 12 12 GLN HG2 H 2.30 0.01 2
76 12 12 GLN HG3 H 2.37 0.01 2
77 12 12 GLN CA C 57.6 0.1 1
78 12 12 GLN CB C 26.6 0.1 1
79 12 12 GLN CG C 34.4 0.1 1
80 12 12 GLN N N 127.1 0.1 1
81 12 12 GLN NE2 N 112.2 0.1 1
82 13 13 CYS H H 8.71 0.01 1
83 13 13 CYS HA H 3.53 0.01 1
84 13 13 CYS HB2 H 3.29 0.01 1
85 13 13 CYS HB3 H 3.29 0.01 1
86 13 13 CYS N N 108.6 0.1 1
87 14 14 LYS H H 7.99 0.01 1
88 14 14 LYS HA H 4.59 0.01 1
89 14 14 LYS HB2 H 1.82 0.01 1
90 14 14 LYS HB3 H 1.82 0.01 1
91 14 14 LYS HD2 H 1.67 0.01 1
92 14 14 LYS HD3 H 1.67 0.01 1
93 14 14 LYS HE2 H 3.00 0.01 1
94 14 14 LYS HE3 H 3.00 0.01 1
95 14 14 LYS HG2 H 1.41 0.01 2
96 14 14 LYS HG3 H 1.45 0.01 2
97 14 14 LYS CA C 54.5 0.1 1
98 14 14 LYS CB C 34.0 0.1 1
99 14 14 LYS CD C 28.7 0.1 1
100 14 14 LYS CE C 42.0 0.1 1
101 14 14 LYS CG C 24.7 0.1 1
102 14 14 LYS N N 121.1 0.1 1
103 15 15 LEU H H 8.55 0.01 1
104 15 15 LEU HA H 4.21 0.01 1
105 15 15 LEU HB2 H 1.10 0.01 2
106 15 15 LEU HB3 H 1.56 0.01 2
107 15 15 LEU HD1 H 0.51 0.01 2
108 15 15 LEU HD2 H 0.82 0.01 2
109 15 15 LEU HG H 1.56 0.01 1
110 15 15 LEU CA C 56.1 0.1 1
111 15 15 LEU CB C 42.5 0.1 1
112 15 15 LEU CD1 C 24.4 0.1 2
113 15 15 LEU CD2 C 25.2 0.1 2
114 15 15 LEU CG C 27.2 0.1 1
115 15 15 LEU N N 125.0 0.1 1
116 16 16 LYS H H 8.67 0.01 1
117 16 16 LYS HA H 4.44 0.01 1
118 16 16 LYS HB2 H 1.68 0.01 2
119 16 16 LYS HB3 H 1.76 0.01 2
120 16 16 LYS HD2 H 1.69 0.01 2
121 16 16 LYS HD3 H 1.83 0.01 2
122 16 16 LYS HE2 H 2.69 0.01 2
123 16 16 LYS HE3 H 2.84 0.01 2
124 16 16 LYS HG2 H 1.03 0.01 2
125 16 16 LYS HG3 H 1.42 0.01 2
126 16 16 LYS CA C 55.2 0.1 1
127 16 16 LYS CB C 31.6 0.1 1
128 16 16 LYS CD C 30.4 0.1 1
129 16 16 LYS CE C 42.2 0.1 1
130 16 16 LYS CG C 26.8 0.1 1
131 16 16 LYS N N 123.8 0.1 1
132 17 17 PRO HA H 4.38 0.01 1
133 17 17 PRO HB2 H 1.77 0.01 2
134 17 17 PRO HB3 H 2.33 0.01 2
135 17 17 PRO HD2 H 3.52 0.01 2
136 17 17 PRO HD3 H 3.78 0.01 2
137 17 17 PRO HG2 H 1.92 0.01 2
138 17 17 PRO HG3 H 2.01 0.01 2
139 17 17 PRO CA C 62.2 0.1 1
140 17 17 PRO CB C 32.6 0.1 1
141 17 17 PRO CD C 50.4 0.1 1
142 17 17 PRO CG C 27.5 0.1 1
143 18 18 ALA H H 8.86 0.01 1
144 18 18 ALA HA H 3.84 0.01 1
145 18 18 ALA HB H 1.26 0.01 1
146 18 18 ALA CA C 52.8 0.1 1
147 18 18 ALA CB C 18.0 0.1 1
148 18 18 ALA N N 125.1 0.1 1
149 19 19 GLY H H 8.40 0.01 1
150 19 19 GLY HA2 H 3.42 0.01 2
151 19 19 GLY HA3 H 4.29 0.01 2
152 19 19 GLY CA C 45.0 0.1 1
153 19 19 GLY N N 109.5 0.1 1
154 20 20 THR H H 7.49 0.01 1
155 20 20 THR HA H 4.18 0.01 1
156 20 20 THR HB H 3.73 0.01 1
157 20 20 THR HG2 H 1.33 0.01 1
158 20 20 THR CA C 63.7 0.1 1
159 20 20 THR CB C 69.8 0.1 1
160 20 20 THR CG2 C 21.7 0.1 1
161 20 20 THR N N 117.0 0.1 1
162 21 21 THR H H 9.14 0.01 1
163 21 21 THR HA H 4.31 0.01 1
164 21 21 THR HB H 4.07 0.01 1
165 21 21 THR HG2 H 1.12 0.01 1
166 21 21 THR CA C 64.7 0.1 1
167 21 21 THR CB C 69.0 0.1 1
168 21 21 THR CG2 C 22.0 0.1 1
169 21 21 THR N N 125.2 0.1 1
170 22 22 CYS H H 8.98 0.01 1
171 22 22 CYS HA H 4.94 0.01 1
172 22 22 CYS HB2 H 2.88 0.01 2
173 22 22 CYS HB3 H 3.06 0.01 2
174 22 22 CYS CA C 54.7 0.1 1
175 22 22 CYS CB C 43.9 0.1 1
176 22 22 CYS N N 121.1 0.1 1
177 23 23 TRP H H 8.03 0.01 1
178 23 23 TRP HA H 4.71 0.01 1
179 23 23 TRP HB2 H 2.76 0.01 2
180 23 23 TRP HB3 H 3.32 0.01 2
181 23 23 TRP HD1 H 6.91 0.01 1
182 23 23 TRP HE1 H 9.99 0.01 1
183 23 23 TRP HH2 H 7.11 0.01 1
184 23 23 TRP HZ2 H 7.36 0.01 1
185 23 23 TRP HZ3 H 6.81 0.01 1
186 23 23 TRP CA C 57.5 0.1 1
187 23 23 TRP N N 123.1 0.1 1
188 23 23 TRP NE1 N 129.3 0.1 1
189 24 24 ARG H H 8.08 0.01 1
190 24 24 ARG HA H 4.62 0.01 1
191 24 24 ARG HB2 H 1.55 0.01 2
192 24 24 ARG HB3 H 1.66 0.01 2
193 24 24 ARG HD2 H 3.01 0.01 2
194 24 24 ARG HD3 H 3.05 0.01 2
195 24 24 ARG HE H 7.04 0.01 1
196 24 24 ARG HG2 H 1.41 0.01 2
197 24 24 ARG HG3 H 1.44 0.01 2
198 24 24 ARG CB C 32.4 0.1 1
199 24 24 ARG CD C 43.3 0.1 1
200 24 24 ARG CG C 26.8 0.1 1
201 24 24 ARG N N 125.6 0.1 1
202 24 24 ARG NE N 109.6 0.1 1
203 25 25 THR H H 8.28 0.01 1
204 25 25 THR HA H 4.47 0.01 1
205 25 25 THR HB H 4.49 0.01 1
206 25 25 THR HG2 H 0.93 0.01 1
207 25 25 THR CA C 59.9 0.1 1
208 25 25 THR CG2 C 21.4 0.1 1
209 25 25 THR N N 114.5 0.1 1
210 26 26 SER H H 8.57 0.01 1
211 26 26 SER HA H 4.18 0.01 1
212 26 26 SER HB2 H 3.92 0.01 1
213 26 26 SER HB3 H 3.92 0.01 1
214 26 26 SER CA C 60.4 0.1 1
215 26 26 SER CB C 62.9 0.1 1
216 26 26 SER N N 114.2 0.1 1
217 27 27 VAL H H 7.68 0.01 1
218 27 27 VAL HA H 4.32 0.01 1
219 27 27 VAL HB H 2.17 0.01 1
220 27 27 VAL HG1 H 0.85 0.01 2
221 27 27 VAL HG2 H 0.88 0.01 2
222 27 27 VAL CA C 62.6 0.1 1
223 27 27 VAL CB C 33.3 0.1 1
224 27 27 VAL CG1 C 19.5 0.1 2
225 27 27 VAL CG2 C 21.2 0.1 2
226 27 27 VAL N N 114.2 0.1 1
227 28 28 SER H H 7.54 0.01 1
228 28 28 SER HA H 4.71 0.01 1
229 28 28 SER HB2 H 3.75 0.01 2
230 28 28 SER HB3 H 3.78 0.01 2
231 28 28 SER CA C 57.5 0.1 1
232 28 28 SER CB C 65.1 0.1 1
233 28 28 SER N N 115.5 0.1 1
234 29 29 SER H H 8.33 0.01 1
235 29 29 SER HA H 4.91 0.01 1
236 29 29 SER HB2 H 3.31 0.01 2
237 29 29 SER HB3 H 3.49 0.01 2
238 29 29 SER N N 117.2 0.1 1
239 30 30 HIS H H 8.73 0.01 1
240 30 30 HIS HA H 4.85 0.01 1
241 30 30 HIS HB2 H 2.97 0.01 2
242 30 30 HIS HB3 H 3.12 0.01 2
243 30 30 HIS HD2 H 6.95 0.01 1
244 30 30 HIS HE1 H 8.11 0.01 1
245 30 30 HIS CB C 32.4 0.1 1
246 30 30 HIS N N 119.8 0.1 1
247 31 31 TYR H H 8.61 0.01 1
248 31 31 TYR HA H 5.30 0.01 1
249 31 31 TYR HB2 H 2.64 0.01 2
250 31 31 TYR HB3 H 2.70 0.01 2
251 31 31 TYR HD1 H 6.93 0.01 1
252 31 31 TYR HD2 H 6.93 0.01 1
253 31 31 TYR HE1 H 6.74 0.01 1
254 31 31 TYR HE2 H 6.74 0.01 1
255 31 31 TYR CA C 56.5 0.1 1
256 31 31 TYR CB C 42.2 0.1 1
257 31 31 TYR N N 120.0 0.1 1
258 32 32 CYS H H 9.43 0.01 1
259 32 32 CYS HA H 4.87 0.01 1
260 32 32 CYS HB2 H 2.61 0.01 2
261 32 32 CYS HB3 H 3.90 0.01 2
262 32 32 CYS CA C 53.7 0.1 1
263 32 32 CYS CB C 37.6 0.1 1
264 32 32 CYS N N 120.0 0.1 1
265 33 33 THR H H 10.00 0.01 1
266 33 33 THR HA H 4.47 0.01 1
267 33 33 THR HB H 4.51 0.01 1
268 33 33 THR HG1 H 5.77 0.01 1
269 33 33 THR HG2 H 1.44 0.01 1
270 33 33 THR CA C 62.4 0.1 1
271 33 33 THR CB C 71.5 0.1 1
272 33 33 THR CG2 C 21.4 0.1 1
273 33 33 THR N N 112.6 0.1 1
274 34 34 GLY H H 8.34 0.01 1
275 34 34 GLY HA2 H 4.17 0.01 2
276 34 34 GLY HA3 H 4.38 0.01 2
277 34 34 GLY CA C 45.6 0.1 1
278 34 34 GLY N N 110.7 0.1 1
279 35 35 ARG H H 8.15 0.01 1
280 35 35 ARG HA H 4.58 0.01 1
281 35 35 ARG HB2 H 1.63 0.01 2
282 35 35 ARG HB3 H 1.98 0.01 2
283 35 35 ARG HD2 H 3.17 0.01 2
284 35 35 ARG HD3 H 3.21 0.01 2
285 35 35 ARG HE H 7.21 0.01 1
286 35 35 ARG HG2 H 1.51 0.01 1
287 35 35 ARG HG3 H 1.51 0.01 1
288 35 35 ARG CA C 55.5 0.1 1
289 35 35 ARG CB C 32.3 0.1 1
290 35 35 ARG CD C 43.0 0.1 1
291 35 35 ARG CG C 27.1 0.1 1
292 35 35 ARG N N 114.6 0.1 1
293 35 35 ARG NE N 109.9 0.1 1
294 36 36 SER H H 7.16 0.01 1
295 36 36 SER HA H 4.63 0.01 1
296 36 36 SER HB2 H 3.69 0.01 2
297 36 36 SER HB3 H 4.06 0.01 2
298 36 36 SER CA C 56.3 0.1 1
299 36 36 SER CB C 64.8 0.1 1
300 36 36 SER N N 112.6 0.1 1
301 37 37 CYS H H 9.12 0.01 1
302 37 37 CYS HA H 4.43 0.01 1
303 37 37 CYS HB2 H 2.64 0.01 2
304 37 37 CYS HB3 H 2.82 0.01 2
305 37 37 CYS N N 118.8 0.1 1
306 38 38 GLU H H 8.46 0.01 1
307 38 38 GLU HA H 4.24 0.01 1
308 38 38 GLU HB2 H 1.83 0.01 2
309 38 38 GLU HB3 H 1.87 0.01 2
310 38 38 GLU HG2 H 2.09 0.01 2
311 38 38 GLU HG3 H 2.18 0.01 2
312 38 38 GLU CA C 56.2 0.1 1
313 38 38 GLU CB C 30.2 0.1 1
314 38 38 GLU CG C 36.0 0.1 1
315 38 38 GLU N N 122.4 0.1 1
316 39 39 CYS H H 9.09 0.01 1
317 39 39 CYS HA H 5.34 0.01 1
318 39 39 CYS HB2 H 2.65 0.01 2
319 39 39 CYS HB3 H 2.86 0.01 2
320 39 39 CYS CA C 51.6 0.1 1
321 39 39 CYS CB C 39.1 0.1 1
322 39 39 CYS N N 124.2 0.1 1
323 40 40 PRO HA H 4.24 0.01 1
324 40 40 PRO HB2 H 1.67 0.01 2
325 40 40 PRO HB3 H 2.07 0.01 2
326 40 40 PRO HD2 H 3.52 0.01 2
327 40 40 PRO HD3 H 4.01 0.01 2
328 40 40 PRO HG2 H 2.01 0.01 2
329 40 40 PRO HG3 H 2.21 0.01 2
330 40 40 PRO CA C 63.7 0.1 1
331 40 40 PRO CB C 32.2 0.1 1
332 40 40 PRO CD C 52.2 0.1 1
333 40 40 PRO CG C 28.1 0.1 1
334 41 41 SER H H 8.35 0.01 1
335 41 41 SER HA H 3.86 0.01 1
336 41 41 SER HB2 H 3.60 0.01 2
337 41 41 SER HB3 H 3.65 0.01 2
338 41 41 SER CA C 58.5 0.1 1
339 41 41 SER CB C 63.4 0.1 1
340 41 41 SER N N 115.4 0.1 1
341 42 42 TYR H H 7.46 0.01 1
342 42 42 TYR HA H 4.69 0.01 1
343 42 42 TYR HB2 H 2.77 0.01 2
344 42 42 TYR HB3 H 2.94 0.01 2
345 42 42 TYR HD1 H 6.96 0.01 1
346 42 42 TYR HD2 H 6.96 0.01 1
347 42 42 TYR HE1 H 6.73 0.01 1
348 42 42 TYR HE2 H 6.73 0.01 1
349 42 42 TYR CA C 54.3 0.1 1
350 42 42 TYR CB C 38.4 0.1 1
351 42 42 TYR N N 121.1 0.1 1
352 43 43 PRO HA H 4.30 0.01 1
353 43 43 PRO HB2 H 1.92 0.01 2
354 43 43 PRO HB3 H 2.13 0.01 2
355 43 43 PRO HD2 H 3.38 0.01 2
356 43 43 PRO HD3 H 3.59 0.01 2
357 43 43 PRO HG2 H 1.93 0.01 1
358 43 43 PRO HG3 H 1.93 0.01 1
359 43 43 PRO CA C 63.1 0.1 1
360 43 43 PRO CB C 32.1 0.1 1
361 43 43 PRO CD C 50.4 0.1 1
362 43 43 PRO CG C 27.0 0.1 1
363 44 44 GLY H H 7.95 0.01 1
364 44 44 GLY HA2 H 3.93 0.01 2
365 44 44 GLY HA3 H 3.98 0.01 2
366 44 44 GLY CA C 45.2 0.1 1
367 44 44 GLY N N 108.1 0.1 1
368 45 45 ASN H H 8.33 0.01 1
369 45 45 ASN HA H 4.79 0.01 1
370 45 45 ASN HB2 H 2.67 0.01 2
371 45 45 ASN HB3 H 2.80 0.01 2
372 45 45 ASN HD21 H 6.83 0.01 2
373 45 45 ASN HD22 H 7.53 0.01 2
374 45 45 ASN CA C 53.1 0.1 1
375 45 45 ASN CB C 39.4 0.1 1
376 45 45 ASN N N 118.9 0.1 1
377 45 45 ASN ND2 N 112.7 0.1 1
378 46 46 GLY H H 8.03 0.01 1
379 46 46 GLY HA2 H 3.66 0.01 2
380 46 46 GLY HA3 H 3.71 0.01 2
381 46 46 GLY CA C 46.1 0.1 1
382 46 46 GLY N N 115.4 0.1 1
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