data_11018
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR structure note: murine Itk SH3 domain
;
_BMRB_accession_number 11018
_BMRB_flat_file_name bmr11018.str
_Entry_type original
_Submission_date 2007-12-07
_Accession_date 2007-12-09
_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 Severin Andrew J. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 315
"13C chemical shifts" 261
"15N chemical shifts" 69
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2008-07-07 update BMRB 'complete entry citation'
2008-01-09 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_citations
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Murine Itk SH3 domain'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 18320328
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Severin Andrew J. .
2 Fulton D. B. .
3 Andreotti Amy H. .
stop_
_Journal_abbreviation .
_Journal_name_full 'J. Biomol. NMR'
_Journal_volume 40
_Journal_issue 4
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 285
_Page_last 290
_Year 2008
_Details .
loop_
_Keyword
Itk
protein
SH3
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Itk SH3'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Itk Sh3_1' $entity_1
'Itk Sh3_2' $entity_1
'Itk Sh3_3' $entity_1
'Itk Sh3_4' $entity_1
'Itk Sh3_5' $entity_1
'Itk Sh3_6' $entity_1
'Itk Sh3_7' $entity_1
'Itk Sh3_8' $entity_1
'Itk Sh3_9' $entity_1
'Itk Sh3_10' $entity_1
'Itk Sh3_11' $entity_1
'Itk Sh3_12' $entity_1
'Itk Sh3_13' $entity_1
'Itk Sh3_14' $entity_1
'Itk Sh3_15' $entity_1
'Itk Sh3_16' $entity_1
'Itk Sh3_17' $entity_1
'Itk Sh3_18' $entity_1
'Itk Sh3_19' $entity_1
'Itk Sh3_20' $entity_1
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_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'SH3 domain'
_Molecular_mass 7474.143
_Mol_thiol_state 'all free'
loop_
_Biological_function
'Regulatory domain'
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 64
_Mol_residue_sequence
;
GSPEETLVIALYDYQTNDPQ
ELALRCDEEYYLLDSSEIHW
WRVQDKNGHEGYAPSSYLVE
KSPN
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 169 GLY 2 170 SER 3 171 PRO 4 172 GLU 5 173 GLU
6 174 THR 7 175 LEU 8 176 VAL 9 177 ILE 10 178 ALA
11 179 LEU 12 180 TYR 13 181 ASP 14 182 TYR 15 183 GLN
16 184 THR 17 185 ASN 18 186 ASP 19 187 PRO 20 188 GLN
21 189 GLU 22 190 LEU 23 191 ALA 24 192 LEU 25 193 ARG
26 194 CYS 27 195 ASP 28 196 GLU 29 197 GLU 30 198 TYR
31 199 TYR 32 200 LEU 33 201 LEU 34 202 ASP 35 203 SER
36 204 SER 37 205 GLU 38 206 ILE 39 207 HIS 40 208 TRP
41 209 TRP 42 210 ARG 43 211 VAL 44 212 GLN 45 213 ASP
46 214 LYS 47 215 ASN 48 216 GLY 49 217 HIS 50 218 GLU
51 219 GLY 52 220 TYR 53 221 ALA 54 222 PRO 55 223 SER
56 224 SER 57 225 TYR 58 226 LEU 59 227 VAL 60 228 GLU
61 229 LYS 62 230 SER 63 231 PRO 64 232 ASN
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-31
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 15912 Itk_SH3_domain 98.44 63 100.00 100.00 1.14e-37
BMRB 16809 Itk_SH3_domain 98.44 63 100.00 100.00 1.14e-37
PDB 1AWJ "Intramolecular Itk-Proline Complex, Nmr, Minimized Average Structure" 93.75 77 100.00 100.00 3.25e-35
PDB 2K79 "Solution Structure Of The Binary Complex Between The Sh3 And Sh2 Domain Of Interleukin-2 Tyrosine Kinase" 98.44 63 100.00 100.00 1.14e-37
PDB 2K7A "Ensemble Structures Of The Binary Complex Between The Sh3 And Sh2 Domain Of Interleukin-2 Tyrosine Kinase" 98.44 63 100.00 100.00 1.14e-37
PDB 2RN8 "Nmr Structure Note: Murine Itk Sh3 Domain" 100.00 64 100.00 100.00 1.43e-38
PDB 2RNA "Itk Sh3 Average Minimized" 100.00 64 100.00 100.00 1.43e-38
DBJ BAA03129 "tyrosine kinase [Mus musculus]" 96.88 619 100.00 100.00 2.52e-34
DBJ BAE32118 "unnamed protein product [Mus musculus]" 96.88 622 100.00 100.00 2.44e-34
GB AAA39337 "T-cell-specific tyrosine kinase [Mus musculus]" 96.88 625 100.00 100.00 2.69e-34
GB AAA40518 "tyrosine kinase [Mus musculus]" 96.88 619 100.00 100.00 2.52e-34
GB AAI28375 "IL2-inducible T-cell kinase [Mus musculus]" 96.88 619 100.00 100.00 2.52e-34
GB AAI28376 "IL2-inducible T-cell kinase [Mus musculus]" 96.88 618 100.00 100.00 2.74e-34
GB EDL33821 "IL2-inducible T-cell kinase, isoform CRA_a [Mus musculus]" 96.88 625 100.00 100.00 2.69e-34
REF NP_001102295 "tyrosine-protein kinase ITK/TSK [Rattus norvegicus]" 96.88 626 98.39 98.39 1.71e-32
REF NP_001268894 "tyrosine-protein kinase ITK/TSK isoform 1 [Mus musculus]" 96.88 625 100.00 100.00 2.69e-34
REF NP_001268895 "tyrosine-protein kinase ITK/TSK isoform 3 [Mus musculus]" 96.88 622 100.00 100.00 2.44e-34
REF NP_001268896 "tyrosine-protein kinase ITK/TSK isoform 4 [Mus musculus]" 96.88 264 100.00 100.00 1.14e-35
REF NP_001268897 "tyrosine-protein kinase ITK/TSK isoform 5 [Mus musculus]" 96.88 618 100.00 100.00 2.74e-34
SP Q03526 "RecName: Full=Tyrosine-protein kinase ITK/TSK; AltName: Full=IL-2-inducible T-cell kinase; AltName: Full=Kinase EMT; AltName: F" 96.88 625 100.00 100.00 2.69e-34
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$entity_1 'house mouse' 10090 Eukaryota Metazoa Mus musculus
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
$entity_1 'recombinant technology' . Escherichia coli BL21(DE3) pgex2T
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '50 mM KH2PO4, 75 mM NaCl, 2 mM dithiothreitol (DTT), 5% D2O and 0.02% (w/v) NaN3'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 3.4 mM '[U-100% 13C; U-100% 15N]'
KH2PO4 50 mM 'natural abundance'
NaCl 75 mM 'natural abundance'
'dithiothreitol (DTT)' 2 mM 'natural abundance'
NaN3 0.02 w/v 'natural abundance'
H2O 95 % .
D2O 5 % .
stop_
save_
############################
# Computer software used #
############################
save_Xplor-NIH
_Saveframe_category software
_Name 'X-PLOR NIH'
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Schwieters, Kuszewski, Tjandra and Clore' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
save_CARA
_Saveframe_category software
_Name CARA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Rochus Keller' . .
stop_
loop_
_Task
Assignment
stop_
_Details .
save_
save_NMRVIEW
_Saveframe_category software
_Name NMRView
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Johnson, One Moon Scientific' . .
stop_
loop_
_Task
Assignment
stop_
_Details .
save_
save_RedCat
_Saveframe_category software
_Name REDCAT
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Homayoun Valafar' . .
stop_
loop_
_Task
'RDC data analysis'
stop_
_Details .
save_
save_PREDITOR
_Saveframe_category software
_Name PREDITOR
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Mark V. Berjanskii, Stephen Neal and David S. Wishart' . .
stop_
loop_
_Task
'CDIH data analysis'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AVII
_Field_strength 700.133
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_15N_1H_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '15N 1H HSQC'
_Sample_label $sample_1
save_
save_CBCA(CO)CH_2
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCA(CO)CH
_Sample_label $sample_1
save_
save_HNCACB_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCACB
_Sample_label $sample_1
save_
save_HBHA(CO)NH_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HBHA(CO)NH
_Sample_label $sample_1
save_
save_HBHANH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name HBHANH
_Sample_label $sample_1
save_
save_HNCO_6
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCO
_Sample_label $sample_1
save_
save_(HB)CB(CGCDCE)HE_7
_Saveframe_category NMR_applied_experiment
_Experiment_name (HB)CB(CGCDCE)HE
_Sample_label $sample_1
save_
save_(HB)CB(CGCD)HD_8
_Saveframe_category NMR_applied_experiment
_Experiment_name (HB)CB(CGCD)HD
_Sample_label $sample_1
save_
save_HCCH-TOCSY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name HCCH-TOCSY
_Sample_label $sample_1
save_
save_3D_15N-edited_TOCSY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-edited TOCSY'
_Sample_label $sample_1
save_
save_2D_homonuclear_TOCSY_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D homonuclear TOCSY'
_Sample_label $sample_1
save_
save_2D_homonuclear_NOESY_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D homonuclear NOESY'
_Sample_label $sample_1
save_
save_3D_13C-edited_aliphatic_NOESY_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-edited aliphatic NOESY'
_Sample_label $sample_1
save_
save_3D_13C-edited_aromatic_NOESY_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-edited aromatic NOESY'
_Sample_label $sample_1
save_
save_15N-edited_NOESY_15
_Saveframe_category NMR_applied_experiment
_Experiment_name '15N-edited NOESY'
_Sample_label $sample_1
save_
save_15N-edited_TOCSY_16
_Saveframe_category NMR_applied_experiment
_Experiment_name '15N-edited TOCSY'
_Sample_label $sample_1
save_
save_IPAP_1H-15N_17
_Saveframe_category NMR_applied_experiment
_Experiment_name 'IPAP 1H-15N'
_Sample_label $sample_1
save_
save_J_correlation_HNHA_18
_Saveframe_category NMR_applied_experiment
_Experiment_name 'J correlation HNHA'
_Sample_label $sample_1
save_
save_long_range_coupling_HNCO_hydrogen_bond_experiment_19
_Saveframe_category NMR_applied_experiment
_Experiment_name 'long range coupling HNCO hydrogen bond experiment'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details 'ionic strength; 75 mM NaCl'
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 75 . mM
pH 7.4 . pH
pressure 1 . atm
temperature 298 . 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_
_Software_label
$Xplor-NIH
$CARA
$NMRVIEW
$RedCat
$PREDITOR
stop_
loop_
_Experiment_label
'15N 1H HSQC'
CBCA(CO)CH
HNCACB
HBHA(CO)NH
HBHANH
HNCO
(HB)CB(CGCDCE)HE
(HB)CB(CGCD)HD
HCCH-TOCSY
'3D 15N-edited TOCSY'
'2D homonuclear TOCSY'
'15N-edited 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 'Itk Sh3_1'
_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
1 169 1 GLY CA C 40.90 0.3 1
2 169 1 GLY H H 8.57 0.02 1
3 169 1 GLY N N 107.98 0.3 1
4 170 2 SER CA C 53.34 0.3 1
5 170 2 SER CB C 61.22 0.3 1
6 170 2 SER HA H 4.48 0.02 1
7 171 3 PRO C C 174.25 0.3 1
8 171 3 PRO CA C 61.25 0.3 1
9 171 3 PRO CB C 29.40 0.3 1
10 171 3 PRO CG C 24.81 0.3 1
11 171 3 PRO CD C 48.11 0.3 1
12 171 3 PRO HA H 4.29 0.02 1
13 171 3 PRO HB2 H 2.16 0.02 2
14 171 3 PRO HB3 H 1.76 0.02 2
15 171 3 PRO HG2 H 1.89 0.02 2
16 171 3 PRO HG3 H 1.85 0.02 2
17 172 4 GLU C C 173.56 0.3 1
18 172 4 GLU CA C 54.43 0.3 1
19 172 4 GLU CB C 27.26 0.3 1
20 172 4 GLU CG C 33.70 0.3 1
21 172 4 GLU H H 8.32 0.02 1
22 172 4 GLU HA H 4.08 0.02 1
23 172 4 GLU HB2 H 1.77 0.02 2
24 172 4 GLU HB3 H 1.92 0.02 2
25 172 4 GLU HG2 H 2.18 0.02 2
26 172 4 GLU HG3 H 2.13 0.02 2
27 172 4 GLU N N 119.28 0.3 1
28 173 5 GLU C C 173.22 0.3 1
29 173 5 GLU CA C 54.26 0.3 1
30 173 5 GLU CB C 28.10 0.3 1
31 173 5 GLU CG C 33.73 0.3 1
32 173 5 GLU H H 8.03 0.02 1
33 173 5 GLU HA H 4.25 0.02 1
34 173 5 GLU HG2 H 2.10 0.02 2
35 173 5 GLU HG3 H 2.07 0.02 2
36 173 5 GLU N N 120.48 0.3 1
37 174 6 THR C C 170.12 0.3 1
38 174 6 THR CA C 59.95 0.3 1
39 174 6 THR CB C 67.49 0.3 1
40 174 6 THR CG2 C 19.17 0.3 1
41 174 6 THR H H 8.55 0.02 1
42 174 6 THR HA H 4.27 0.02 1
43 174 6 THR HB H 4.01 0.02 1
44 174 6 THR HG2 H 1.05 0.02 1
45 174 6 THR N N 119.00 0.3 1
46 175 7 LEU C C 174.36 0.3 1
47 175 7 LEU CA C 51.34 0.3 1
48 175 7 LEU CB C 41.99 0.3 1
49 175 7 LEU CG C 25.09 0.3 1
50 175 7 LEU CD1 C 22.94 0.3 1
51 175 7 LEU CD2 C 21.63 0.3 1
52 175 7 LEU H H 8.44 0.02 1
53 175 7 LEU HA H 5.06 0.02 1
54 175 7 LEU HB2 H 1.59 0.02 2
55 175 7 LEU HB3 H 1.08 0.02 2
56 175 7 LEU HG H 1.42 0.02 1
57 175 7 LEU HD1 H 0.64 0.02 1
58 175 7 LEU HD2 H 0.34 0.02 1
59 175 7 LEU N N 127.06 0.3 1
60 176 8 VAL C C 170.85 0.3 1
61 176 8 VAL CA C 55.44 0.3 1
62 176 8 VAL CB C 33.00 0.3 1
63 176 8 VAL CG1 C 18.08 0.3 1
64 176 8 VAL CG2 C 20.75 0.3 1
65 176 8 VAL H H 9.19 0.02 1
66 176 8 VAL HA H 5.11 0.02 1
67 176 8 VAL HB H 2.03 0.02 1
68 176 8 VAL HG1 H 0.84 0.02 1
69 176 8 VAL HG2 H 0.84 0.02 1
70 176 8 VAL N N 114.40 0.3 1
71 177 9 ILE C C 173.31 0.3 1
72 177 9 ILE CA C 56.03 0.3 1
73 177 9 ILE CB C 38.73 0.3 1
74 177 9 ILE CG1 C 25.59 0.3 1
75 177 9 ILE CG2 C 15.03 0.3 1
76 177 9 ILE CD1 C 11.12 0.3 1
77 177 9 ILE H H 9.24 0.02 1
78 177 9 ILE HA H 5.00 0.02 1
79 177 9 ILE HB H 1.47 0.02 1
80 177 9 ILE HG12 H 1.31 0.02 2
81 177 9 ILE HG13 H 0.94 0.02 2
82 177 9 ILE HG2 H 0.73 0.02 1
83 177 9 ILE HD1 H 0.70 0.02 1
84 177 9 ILE N N 120.53 0.3 1
85 178 10 ALA C C 176.18 0.3 1
86 178 10 ALA CA C 48.68 0.3 1
87 178 10 ALA CB C 17.43 0.3 1
88 178 10 ALA H H 8.11 0.02 1
89 178 10 ALA HA H 5.03 0.02 1
90 178 10 ALA HB H 1.57 0.02 1
91 178 10 ALA N N 125.23 0.3 1
92 179 11 LEU C C 172.78 0.3 1
93 179 11 LEU CA C 53.07 0.3 1
94 179 11 LEU CB C 41.25 0.3 1
95 179 11 LEU CG C 24.02 0.3 1
96 179 11 LEU CD1 C 22.60 0.3 1
97 179 11 LEU CD2 C 19.88 0.3 1
98 179 11 LEU H H 9.25 0.02 1
99 179 11 LEU HA H 3.77 0.02 1
100 179 11 LEU HB2 H 0.74 0.02 2
101 179 11 LEU HB3 H 0.38 0.02 2
102 179 11 LEU HG H 1.12 0.02 1
103 179 11 LEU HD1 H 0.55 0.02 1
104 179 11 LEU HD2 H 0.52 0.02 1
105 179 11 LEU N N 125.84 0.3 1
106 180 12 TYR C C 171.05 0.3 1
107 180 12 TYR CA C 50.96 0.3 1
108 180 12 TYR CB C 39.64 0.3 1
109 180 12 TYR H H 6.87 0.02 1
110 180 12 TYR HA H 4.65 0.02 1
111 180 12 TYR HB2 H 3.07 0.02 2
112 180 12 TYR HB3 H 2.25 0.02 2
113 180 12 TYR N N 110.64 0.3 1
114 181 13 ASP C C 173.22 0.3 1
115 181 13 ASP CA C 51.89 0.3 1
116 181 13 ASP CB C 38.97 0.3 1
117 181 13 ASP H H 8.21 0.02 1
118 181 13 ASP HA H 4.52 0.02 1
119 181 13 ASP HB2 H 2.58 0.02 2
120 181 13 ASP HB3 H 2.48 0.02 2
121 181 13 ASP N N 117.47 0.3 1
122 182 14 TYR C C 171.11 0.3 1
123 182 14 TYR CA C 54.94 0.3 1
124 182 14 TYR CB C 39.12 0.3 1
125 182 14 TYR H H 8.66 0.02 1
126 182 14 TYR HA H 4.83 0.02 1
127 182 14 TYR N N 121.78 0.3 1
128 183 15 GLN C C 171.20 0.3 1
129 183 15 GLN CA C 51.55 0.3 1
130 183 15 GLN CB C 26.83 0.3 1
131 183 15 GLN CG C 30.86 0.3 1
132 183 15 GLN H H 7.87 0.02 1
133 183 15 GLN HA H 4.36 0.02 1
134 183 15 GLN HB2 H 1.74 0.02 2
135 183 15 GLN HB3 H 1.66 0.02 2
136 183 15 GLN HE21 H 7.44 0.02 1
137 183 15 GLN HE22 H 6.66 0.02 1
138 183 15 GLN N N 126.06 0.3 1
139 183 15 GLN NE2 N 111.87 0.3 1
140 184 16 THR C C 169.15 0.3 1
141 184 16 THR CA C 56.94 0.3 1
142 184 16 THR CB C 66.05 0.3 1
143 184 16 THR CG2 C 17.00 0.3 1
144 184 16 THR H H 7.78 0.02 1
145 184 16 THR HA H 4.19 0.02 1
146 184 16 THR HB H 3.82 0.02 1
147 184 16 THR HG2 H 0.84 0.02 1
148 184 16 THR N N 114.89 0.3 1
149 185 17 ASN C C 171.87 0.3 1
150 185 17 ASN CA C 49.56 0.3 1
151 185 17 ASN CB C 37.35 0.3 1
152 185 17 ASN H H 8.61 0.02 1
153 185 17 ASN HA H 4.81 0.02 1
154 185 17 ASN HB2 H 2.75 0.02 2
155 185 17 ASN HB3 H 2.50 0.02 2
156 185 17 ASN HD21 H 7.47 0.02 1
157 185 17 ASN HD22 H 6.73 0.02 1
158 185 17 ASN N N 122.49 0.3 1
159 185 17 ASN ND2 N 113.02 0.3 1
160 186 18 ASP CA C 49.41 0.3 1
161 186 18 ASP CB C 40.40 0.3 1
162 186 18 ASP H H 8.32 0.02 1
163 186 18 ASP HA H 4.72 0.02 1
164 186 18 ASP HB2 H 2.40 0.02 2
165 186 18 ASP HB3 H 2.30 0.02 2
166 186 18 ASP N N 125.41 0.3 1
167 187 19 PRO C C 174.89 0.3 1
168 187 19 PRO CA C 61.83 0.3 1
169 187 19 PRO CB C 29.76 0.3 1
170 187 19 PRO CG C 24.55 0.3 1
171 187 19 PRO CD C 48.63 0.3 1
172 187 19 PRO HA H 4.40 0.02 1
173 187 19 PRO HB2 H 2.29 0.02 2
174 187 19 PRO HB3 H 1.93 0.02 2
175 187 19 PRO HD2 H 3.84 0.02 2
176 187 19 PRO HD3 H 3.68 0.02 2
177 188 20 GLN C C 174.07 0.3 1
178 188 20 GLN CA C 53.40 0.3 1
179 188 20 GLN CB C 26.91 0.3 1
180 188 20 GLN CG C 32.08 0.3 1
181 188 20 GLN H H 8.82 0.02 1
182 188 20 GLN HA H 4.46 0.02 1
183 188 20 GLN HB2 H 2.19 0.02 2
184 188 20 GLN HB3 H 2.00 0.02 2
185 188 20 GLN HE21 H 7.60 0.02 1
186 188 20 GLN HE22 H 6.69 0.02 1
187 188 20 GLN N N 115.77 0.3 1
188 188 20 GLN NE2 N 112.39 0.3 1
189 189 21 GLU C C 171.58 0.3 1
190 189 21 GLU CA C 52.40 0.3 1
191 189 21 GLU CB C 31.22 0.3 1
192 189 21 GLU CG C 34.30 0.3 1
193 189 21 GLU H H 7.86 0.02 1
194 189 21 GLU HA H 5.24 0.02 1
195 189 21 GLU HB2 H 2.28 0.02 2
196 189 21 GLU HB3 H 2.16 0.02 2
197 189 21 GLU N N 120.35 0.3 1
198 190 22 LEU C C 170.88 0.3 1
199 190 22 LEU CA C 50.44 0.3 1
200 190 22 LEU CB C 42.87 0.3 1
201 190 22 LEU CG C 23.29 0.3 1
202 190 22 LEU CD1 C 22.03 0.3 1
203 190 22 LEU CD2 C 24.37 0.3 1
204 190 22 LEU H H 8.09 0.02 1
205 190 22 LEU HA H 4.36 0.02 1
206 190 22 LEU HB2 H 1.29 0.02 2
207 190 22 LEU HB3 H 0.48 0.02 2
208 190 22 LEU HG H 1.72 0.02 1
209 190 22 LEU HD1 H 0.69 0.02 1
210 190 22 LEU HD2 H 0.64 0.02 1
211 190 22 LEU N N 123.05 0.3 1
212 191 23 ALA C C 174.83 0.3 1
213 191 23 ALA CA C 49.65 0.3 1
214 191 23 ALA CB C 16.29 0.3 1
215 191 23 ALA H H 7.76 0.02 1
216 191 23 ALA HA H 4.30 0.02 1
217 191 23 ALA HB H 1.33 0.02 1
218 191 23 ALA N N 124.77 0.3 1
219 192 24 LEU C C 175.04 0.3 1
220 192 24 LEU CA C 50.00 0.3 1
221 192 24 LEU CB C 42.37 0.3 1
222 192 24 LEU CG C 23.81 0.3 1
223 192 24 LEU CD1 C 23.48 0.3 1
224 192 24 LEU CD2 C 18.44 0.3 1
225 192 24 LEU H H 8.51 0.02 1
226 192 24 LEU HA H 4.93 0.02 1
227 192 24 LEU HB2 H 1.89 0.02 2
228 192 24 LEU HB3 H 1.14 0.02 2
229 192 24 LEU HG H 1.72 0.02 1
230 192 24 LEU HD1 H 0.57 0.02 1
231 192 24 LEU HD2 H -0.12 0.02 1
232 192 24 LEU N N 116.97 0.3 1
233 193 25 ARG C C 171.46 0.3 1
234 193 25 ARG CA C 51.00 0.3 1
235 193 25 ARG CB C 29.93 0.3 1
236 193 25 ARG CG C 24.67 0.3 1
237 193 25 ARG CD C 40.56 0.3 1
238 193 25 ARG H H 8.28 0.02 1
239 193 25 ARG HA H 4.84 0.02 1
240 193 25 ARG HB2 H 1.71 0.02 2
241 193 25 ARG HB3 H 1.57 0.02 2
242 193 25 ARG HG2 H 1.51 0.02 2
243 193 25 ARG HG3 H 1.58 0.02 2
244 193 25 ARG N N 123.44 0.3 1
245 193 25 ARG NH1 N 85.17 0.3 1
246 194 26 CYS C C 172.08 0.3 1
247 194 26 CYS CA C 58.68 0.3 1
248 194 26 CYS CB C 24.00 0.3 1
249 194 26 CYS H H 8.91 0.02 1
250 194 26 CYS HA H 3.22 0.02 1
251 194 26 CYS N N 123.08 0.3 1
252 195 27 ASP C C 172.46 0.3 1
253 195 27 ASP CA C 55.06 0.3 1
254 195 27 ASP CB C 37.06 0.3 1
255 195 27 ASP H H 8.85 0.02 1
256 195 27 ASP HA H 4.15 0.02 1
257 195 27 ASP HB2 H 3.14 0.02 2
258 195 27 ASP HB3 H 2.71 0.02 2
259 195 27 ASP N N 120.79 0.3 1
260 196 28 GLU C C 170.88 0.3 1
261 196 28 GLU CA C 54.05 0.3 1
262 196 28 GLU CB C 27.26 0.3 1
263 196 28 GLU CG C 34.44 0.3 1
264 196 28 GLU H H 8.27 0.02 1
265 196 28 GLU HA H 4.18 0.02 1
266 196 28 GLU N N 122.59 0.3 1
267 197 29 GLU C C 172.34 0.3 1
268 197 29 GLU CA C 51.67 0.3 1
269 197 29 GLU CB C 29.81 0.3 1
270 197 29 GLU CG C 33.90 0.3 1
271 197 29 GLU H H 7.76 0.02 1
272 197 29 GLU HA H 5.04 0.02 1
273 197 29 GLU HG2 H 2.07 0.02 2
274 197 29 GLU HG3 H 1.86 0.02 2
275 197 29 GLU N N 119.27 0.3 1
276 198 30 TYR C C 171.55 0.3 1
277 198 30 TYR CA C 53.82 0.3 1
278 198 30 TYR CB C 39.44 0.3 1
279 198 30 TYR H H 9.11 0.02 1
280 198 30 TYR HA H 4.39 0.02 1
281 198 30 TYR HB2 H 2.69 0.02 2
282 198 30 TYR HB3 H 2.27 0.02 2
283 198 30 TYR N N 119.17 0.3 1
284 199 31 TYR C C 173.48 0.3 1
285 199 31 TYR CA C 54.92 0.3 1
286 199 31 TYR CB C 36.36 0.3 1
287 199 31 TYR H H 9.18 0.02 1
288 199 31 TYR HA H 4.78 0.02 1
289 199 31 TYR HB2 H 2.89 0.02 2
290 199 31 TYR HB3 H 2.71 0.02 2
291 199 31 TYR N N 119.54 0.3 1
292 200 32 LEU C C 172.58 0.3 1
293 200 32 LEU CA C 52.28 0.3 1
294 200 32 LEU CB C 40.01 0.3 1
295 200 32 LEU CG C 24.29 0.3 1
296 200 32 LEU CD1 C 22.39 0.3 1
297 200 32 LEU CD2 C 21.35 0.3 1
298 200 32 LEU H H 8.78 0.02 1
299 200 32 LEU HA H 4.32 0.02 1
300 200 32 LEU HB2 H 1.74 0.02 2
301 200 32 LEU HB3 H 1.02 0.02 2
302 200 32 LEU HG H 0.99 0.02 1
303 200 32 LEU HD1 H 0.19 0.02 1
304 200 32 LEU HD2 H 0.42 0.02 1
305 200 32 LEU N N 124.63 0.3 1
306 201 33 LEU C C 174.86 0.3 1
307 201 33 LEU CA C 52.87 0.3 1
308 201 33 LEU CB C 39.66 0.3 1
309 201 33 LEU CG C 24.47 0.3 1
310 201 33 LEU CD1 C 23.32 0.3 1
311 201 33 LEU CD2 C 19.30 0.3 1
312 201 33 LEU H H 8.79 0.02 1
313 201 33 LEU HA H 4.37 0.02 1
314 201 33 LEU HB2 H 1.33 0.02 2
315 201 33 LEU HB3 H 1.16 0.02 2
316 201 33 LEU HG H 1.41 0.02 1
317 201 33 LEU HD1 H 0.62 0.02 1
318 201 33 LEU HD2 H 0.59 0.02 1
319 201 33 LEU N N 127.57 0.3 1
320 202 34 ASP C C 172.40 0.3 1
321 202 34 ASP CA C 52.11 0.3 1
322 202 34 ASP CB C 40.81 0.3 1
323 202 34 ASP H H 7.42 0.02 1
324 202 34 ASP HA H 4.64 0.02 1
325 202 34 ASP N N 114.89 0.3 1
326 203 35 SER C C 171.37 0.3 1
327 203 35 SER CA C 54.23 0.3 1
328 203 35 SER CB C 59.61 0.3 1
329 203 35 SER H H 8.94 0.02 1
330 203 35 SER HA H 4.21 0.02 1
331 203 35 SER HB2 H 3.15 0.02 2
332 203 35 SER HB3 H 2.14 0.02 2
333 203 35 SER N N 123.66 0.3 1
334 204 36 SER C C 172.84 0.3 1
335 204 36 SER CA C 59.21 0.3 1
336 204 36 SER CB C 60.66 0.3 1
337 204 36 SER H H 8.50 0.02 1
338 204 36 SER HA H 3.98 0.02 1
339 204 36 SER HB2 H 3.88 0.02 2
340 204 36 SER HB3 H 3.85 0.02 2
341 204 36 SER N N 118.58 0.3 1
342 205 37 GLU C C 173.89 0.3 1
343 205 37 GLU CA C 52.93 0.3 1
344 205 37 GLU CB C 27.14 0.3 1
345 205 37 GLU CG C 33.95 0.3 1
346 205 37 GLU H H 8.73 0.02 1
347 205 37 GLU HA H 4.57 0.02 1
348 205 37 GLU HG2 H 2.39 0.02 2
349 205 37 GLU HG3 H 2.29 0.02 2
350 205 37 GLU N N 123.27 0.3 1
351 206 38 ILE C C 176.06 0.3 1
352 206 38 ILE CA C 61.86 0.3 1
353 206 38 ILE CB C 35.61 0.3 1
354 206 38 ILE CG1 C 25.09 0.3 1
355 206 38 ILE CG2 C 13.93 0.3 1
356 206 38 ILE CD1 C 10.06 0.3 1
357 206 38 ILE H H 8.11 0.02 1
358 206 38 ILE HA H 3.80 0.02 1
359 206 38 ILE HB H 1.49 0.02 1
360 206 38 ILE HG12 H 1.29 0.02 2
361 206 38 ILE HG13 H 1.01 0.02 2
362 206 38 ILE HG2 H 0.32 0.02 1
363 206 38 ILE HD1 H 0.72 0.02 1
364 206 38 ILE N N 117.15 0.3 1
365 207 39 HIS C C 173.02 0.3 1
366 207 39 HIS CA C 55.31 0.3 1
367 207 39 HIS CB C 29.06 0.3 1
368 207 39 HIS CD2 C 116.69 0.3 1
369 207 39 HIS CE1 C 135.96 0.3 1
370 207 39 HIS H H 8.46 0.02 1
371 207 39 HIS HA H 4.22 0.02 1
372 207 39 HIS HB2 H 2.93 0.02 2
373 207 39 HIS HB3 H 2.68 0.02 2
374 207 39 HIS HD1 H 6.63 0.02 1
375 207 39 HIS HD2 H 6.76 0.02 1
376 207 39 HIS HE1 H 7.57 0.02 1
377 207 39 HIS N N 116.51 0.3 1
378 208 40 TRP C C 171.20 0.3 1
379 208 40 TRP CA C 53.30 0.3 1
380 208 40 TRP CB C 29.83 0.3 1
381 208 40 TRP CD1 C 124.41 0.3 1
382 208 40 TRP CE3 C 116.25 0.3 1
383 208 40 TRP CZ2 C 111.75 0.3 1
384 208 40 TRP CZ3 C 118.18 0.3 1
385 208 40 TRP CH2 C 122.62 0.3 1
386 208 40 TRP H H 7.12 0.02 1
387 208 40 TRP HA H 4.89 0.02 1
388 208 40 TRP HB2 H 2.89 0.02 2
389 208 40 TRP HB3 H 2.66 0.02 2
390 208 40 TRP HD1 H 6.98 0.02 1
391 208 40 TRP HE1 H 9.93 0.02 1
392 208 40 TRP HE3 H 6.93 0.02 1
393 208 40 TRP HZ2 H 7.21 0.02 1
394 208 40 TRP HZ3 H 6.47 0.02 1
395 208 40 TRP HH2 H 7.06 0.02 1
396 208 40 TRP N N 120.08 0.3 1
397 208 40 TRP NE1 N 128.68 0.3 1
398 209 41 TRP C C 172.02 0.3 1
399 209 41 TRP CA C 50.59 0.3 1
400 209 41 TRP CB C 29.70 0.3 1
401 209 41 TRP CD1 C 121.31 0.3 1
402 209 41 TRP CE3 C 117.66 0.3 1
403 209 41 TRP CZ2 C 111.91 0.3 1
404 209 41 TRP CZ3 C 118.46 0.3 1
405 209 41 TRP CH2 C 121.94 0.3 1
406 209 41 TRP H H 9.19 0.02 1
407 209 41 TRP HA H 5.39 0.02 1
408 209 41 TRP HB2 H 2.83 0.02 2
409 209 41 TRP HB3 H 2.68 0.02 2
410 209 41 TRP HD1 H 7.18 0.02 1
411 209 41 TRP HE1 H 9.59 0.02 1
412 209 41 TRP HE3 H 7.00 0.02 1
413 209 41 TRP HZ2 H 7.43 0.02 1
414 209 41 TRP HZ3 H 6.59 0.02 1
415 209 41 TRP HH2 H 7.09 0.02 1
416 209 41 TRP N N 124.21 0.3 1
417 209 41 TRP NE1 N 128.36 0.3 1
418 210 42 ARG C C 172.58 0.3 1
419 210 42 ARG CA C 53.18 0.3 1
420 210 42 ARG CB C 29.38 0.3 1
421 210 42 ARG CG C 25.74 0.3 1
422 210 42 ARG CD C 40.33 0.3 1
423 210 42 ARG H H 8.81 0.02 1
424 210 42 ARG HA H 4.43 0.02 1
425 210 42 ARG HB2 H 1.61 0.02 2
426 210 42 ARG HB3 H 1.22 0.02 2
427 210 42 ARG HG2 H 1.04 0.02 2
428 210 42 ARG HG3 H 0.72 0.02 2
429 210 42 ARG N N 123.50 0.3 1
430 210 42 ARG NH1 N 83.17 0.3 1
431 211 43 VAL C C 170.44 0.3 1
432 211 43 VAL CA C 56.19 0.3 1
433 211 43 VAL CB C 34.08 0.3 1
434 211 43 VAL CG1 C 20.26 0.3 1
435 211 43 VAL CG2 C 16.29 0.3 1
436 211 43 VAL H H 8.90 0.02 1
437 211 43 VAL HA H 5.37 0.02 1
438 211 43 VAL HB H 2.01 0.02 1
439 211 43 VAL HG1 H 0.75 0.02 1
440 211 43 VAL HG2 H 0.55 0.02 1
441 211 43 VAL N N 121.40 0.3 1
442 212 44 GLN C C 172.90 0.3 1
443 212 44 GLN CA C 50.79 0.3 1
444 212 44 GLN CB C 32.44 0.3 1
445 212 44 GLN CG C 31.60 0.3 1
446 212 44 GLN H H 8.90 0.02 1
447 212 44 GLN HA H 5.61 0.02 1
448 212 44 GLN HB2 H 2.12 0.02 2
449 212 44 GLN HB3 H 1.88 0.02 2
450 212 44 GLN HG2 H 2.75 0.02 2
451 212 44 GLN HG3 H 2.08 0.02 2
452 212 44 GLN HE21 H 7.58 0.02 1
453 212 44 GLN HE22 H 6.59 0.02 1
454 212 44 GLN N N 119.11 0.3 1
455 212 44 GLN NE2 N 111.59 0.3 1
456 213 45 ASP C C 175.51 0.3 1
457 213 45 ASP CA C 49.92 0.3 1
458 213 45 ASP CB C 40.39 0.3 1
459 213 45 ASP H H 9.16 0.02 1
460 213 45 ASP HA H 4.98 0.02 1
461 213 45 ASP HB2 H 3.55 0.02 2
462 213 45 ASP HB3 H 2.88 0.02 2
463 213 45 ASP N N 125.50 0.3 1
464 214 46 LYS C C 174.13 0.3 1
465 214 46 LYS CA C 55.74 0.3 1
466 214 46 LYS CB C 28.87 0.3 1
467 214 46 LYS CG C 22.39 0.3 1
468 214 46 LYS CD C 26.48 0.3 1
469 214 46 LYS CE C 39.25 0.3 1
470 214 46 LYS H H 8.86 0.02 1
471 214 46 LYS HA H 4.10 0.02 1
472 214 46 LYS HB2 H 1.89 0.02 2
473 214 46 LYS HB3 H 1.71 0.02 2
474 214 46 LYS N N 117.31 0.3 1
475 215 47 ASN C C 172.46 0.3 1
476 215 47 ASN CA C 50.41 0.3 1
477 215 47 ASN CB C 37.09 0.3 1
478 215 47 ASN H H 8.25 0.02 1
479 215 47 ASN HA H 4.78 0.02 1
480 215 47 ASN HB2 H 2.78 0.02 2
481 215 47 ASN HB3 H 2.60 0.02 2
482 215 47 ASN HD21 H 7.73 0.02 1
483 215 47 ASN HD22 H 6.89 0.02 1
484 215 47 ASN N N 116.99 0.3 1
485 215 47 ASN ND2 N 114.36 0.3 1
486 216 48 GLY C C 171.67 0.3 1
487 216 48 GLY CA C 42.79 0.3 1
488 216 48 GLY H H 7.97 0.02 1
489 216 48 GLY HA2 H 4.10 0.02 2
490 216 48 GLY HA3 H 3.42 0.02 2
491 216 48 GLY N N 107.54 0.3 1
492 217 49 HIS C C 171.14 0.3 1
493 217 49 HIS CA C 53.44 0.3 1
494 217 49 HIS CB C 26.72 0.3 1
495 217 49 HIS CD2 C 117.56 0.3 1
496 217 49 HIS CE1 C 134.25 0.3 1
497 217 49 HIS H H 8.50 0.02 1
498 217 49 HIS HA H 4.61 0.02 1
499 217 49 HIS HB2 H 3.21 0.02 2
500 217 49 HIS HB3 H 3.09 0.02 2
501 217 49 HIS HD1 H 7.69 0.02 1
502 217 49 HIS HD2 H 7.14 0.02 1
503 217 49 HIS HE1 H 8.06 0.02 1
504 217 49 HIS N N 123.01 0.3 1
505 218 50 GLU C C 173.37 0.3 1
506 218 50 GLU CA C 51.34 0.3 1
507 218 50 GLU CB C 32.00 0.3 1
508 218 50 GLU CG C 33.53 0.3 1
509 218 50 GLU H H 8.60 0.02 1
510 218 50 GLU HA H 5.66 0.02 1
511 218 50 GLU HB2 H 1.83 0.02 2
512 218 50 GLU HB3 H 1.72 0.02 2
513 218 50 GLU N N 120.38 0.3 1
514 219 51 GLY C C 167.98 0.3 1
515 219 51 GLY CA C 42.52 0.3 1
516 219 51 GLY H H 8.49 0.02 1
517 219 51 GLY HA2 H 3.79 0.02 2
518 219 51 GLY HA3 H 3.65 0.02 2
519 219 51 GLY N N 106.37 0.3 1
520 220 52 TYR C C 172.61 0.3 1
521 220 52 TYR CA C 56.34 0.3 1
522 220 52 TYR CB C 38.41 0.3 1
523 220 52 TYR H H 8.73 0.02 1
524 220 52 TYR HA H 5.21 0.02 1
525 220 52 TYR HB2 H 2.72 0.02 2
526 220 52 TYR HB3 H 2.44 0.02 2
527 220 52 TYR N N 118.07 0.3 1
528 221 53 ALA CA C 47.00 0.3 1
529 221 53 ALA CB C 18.81 0.3 1
530 221 53 ALA H H 9.32 0.02 1
531 221 53 ALA HA H 4.75 0.02 1
532 221 53 ALA HB H 1.09 0.02 1
533 221 53 ALA N N 122.03 0.3 1
534 222 54 PRO C C 175.56 0.3 1
535 222 54 PRO CA C 59.10 0.3 1
536 222 54 PRO CB C 28.11 0.3 1
537 222 54 PRO CG C 24.58 0.3 1
538 222 54 PRO CD C 47.34 0.3 1
539 222 54 PRO HA H 3.55 0.02 1
540 222 54 PRO HB2 H 1.17 0.02 2
541 222 54 PRO HB3 H 1.09 0.02 2
542 222 54 PRO HG2 H 0.42 0.02 2
543 222 54 PRO HG3 H 0.38 0.02 2
544 222 54 PRO HD2 H 2.49 0.02 2
545 222 54 PRO HD3 H 2.08 0.02 2
546 223 55 SER C C 173.66 0.3 1
547 223 55 SER CA C 57.59 0.3 1
548 223 55 SER CB C 57.47 0.3 1
549 223 55 SER H H 7.58 0.02 1
550 223 55 SER HA H 2.63 0.02 1
551 223 55 SER HB2 H 1.86 0.02 2
552 223 55 SER HB3 H 1.66 0.02 2
553 223 55 SER N N 121.58 0.3 1
554 224 56 SER C C 172.66 0.3 1
555 224 56 SER CA C 57.12 0.3 1
556 224 56 SER CB C 60.19 0.3 1
557 224 56 SER H H 7.83 0.02 1
558 224 56 SER HA H 3.97 0.02 1
559 224 56 SER HB2 H 3.66 0.02 2
560 224 56 SER HB3 H 3.84 0.02 2
561 224 56 SER N N 114.90 0.3 1
562 225 57 TYR C C 171.35 0.3 1
563 225 57 TYR CA C 55.10 0.3 1
564 225 57 TYR CB C 35.68 0.3 1
565 225 57 TYR H H 7.50 0.02 1
566 225 57 TYR HA H 4.43 0.02 1
567 225 57 TYR HB2 H 3.12 0.02 2
568 225 57 TYR HB3 H 2.85 0.02 2
569 225 57 TYR N N 121.89 0.3 1
570 226 58 LEU C C 172.25 0.3 1
571 226 58 LEU CA C 51.15 0.3 1
572 226 58 LEU CB C 44.67 0.3 1
573 226 58 LEU CG C 23.31 0.3 1
574 226 58 LEU CD1 C 25.09 0.3 1
575 226 58 LEU CD2 C 20.38 0.3 1
576 226 58 LEU H H 7.25 0.02 1
577 226 58 LEU HA H 5.24 0.02 1
578 226 58 LEU HB2 H 1.56 0.02 2
579 226 58 LEU HB3 H 1.05 0.02 2
580 226 58 LEU HG H 1.27 0.02 1
581 226 58 LEU HD1 H 0.64 0.02 1
582 226 58 LEU HD2 H 0.55 0.02 1
583 226 58 LEU N N 120.95 0.3 1
584 227 59 VAL C C 171.70 0.3 1
585 227 59 VAL CA C 56.84 0.3 1
586 227 59 VAL CB C 33.18 0.3 1
587 227 59 VAL CG1 C 17.94 0.3 1
588 227 59 VAL CG2 C 18.25 0.3 1
589 227 59 VAL H H 8.46 0.02 1
590 227 59 VAL HA H 4.59 0.02 1
591 227 59 VAL HB H 1.92 0.02 1
592 227 59 VAL HG1 H 0.89 0.02 1
593 227 59 VAL HG2 H 0.80 0.02 1
594 227 59 VAL N N 115.50 0.3 1
595 228 60 GLU C C 173.57 0.3 1
596 228 60 GLU CA C 55.26 0.3 1
597 228 60 GLU CB C 27.60 0.3 1
598 228 60 GLU CG C 34.36 0.3 1
599 228 60 GLU H H 8.91 0.02 1
600 228 60 GLU HA H 4.30 0.02 1
601 228 60 GLU HG2 H 2.19 0.02 2
602 228 60 GLU HG3 H 2.09 0.02 2
603 228 60 GLU N N 124.75 0.3 1
604 229 61 LYS C C 173.40 0.3 1
605 229 61 LYS CA C 54.21 0.3 1
606 229 61 LYS CB C 31.38 0.3 1
607 229 61 LYS CG C 22.66 0.3 1
608 229 61 LYS CD C 27.43 0.3 1
609 229 61 LYS CE C 39.59 0.3 1
610 229 61 LYS H H 8.29 0.02 1
611 229 61 LYS HA H 4.07 0.02 1
612 229 61 LYS HB2 H 1.67 0.02 2
613 229 61 LYS HB3 H 1.26 0.02 2
614 229 61 LYS HD2 H 1.44 0.02 2
615 229 61 LYS HD3 H 1.41 0.02 2
616 229 61 LYS HE2 H 2.81 0.02 2
617 229 61 LYS HE3 H 2.78 0.02 2
618 229 61 LYS N N 125.73 0.3 1
619 230 62 SER CA C 53.68 0.3 1
620 230 62 SER CB C 60.67 0.3 1
621 230 62 SER H H 8.55 0.02 1
622 230 62 SER HA H 4.67 0.02 1
623 230 62 SER HB2 H 3.80 0.02 2
624 230 62 SER HB3 H 3.73 0.02 2
625 230 62 SER N N 121.12 0.3 1
626 231 63 PRO C C 173.19 0.3 1
627 231 63 PRO CA C 60.81 0.3 1
628 231 63 PRO CB C 29.42 0.3 1
629 231 63 PRO CG C 24.53 0.3 1
630 231 63 PRO CD C 48.10 0.3 1
631 231 63 PRO HA H 4.35 0.02 1
632 231 63 PRO HB2 H 2.14 0.02 2
633 231 63 PRO HB3 H 1.89 0.02 2
634 231 63 PRO HD2 H 3.64 0.02 2
635 231 63 PRO HD3 H 3.60 0.02 2
636 232 64 ASN CA C 52.42 0.3 1
637 232 64 ASN CB C 37.70 0.3 1
638 232 64 ASN H H 7.91 0.02 1
639 232 64 ASN HA H 4.33 0.02 1
640 232 64 ASN HB2 H 2.64 0.02 2
641 232 64 ASN HB3 H 2.53 0.02 2
642 232 64 ASN HD21 H 7.49 0.02 1
643 232 64 ASN HD22 H 6.77 0.02 1
644 232 64 ASN N N 123.76 0.3 1
645 232 64 ASN ND2 N 112.82 0.3 1
stop_
save_