data_5594
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Structural insights into the U-box, a domain associated with
multi-ubiquitination
;
_BMRB_accession_number 5594
_BMRB_flat_file_name bmr5594.str
_Entry_type original
_Submission_date 2002-11-21
_Accession_date 2002-11-21
_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 Ohi Melanie D. .
2 'Vander Kooi' Craig W. .
3 Rosenberg Joshua A. .
4 Chazin Walter J. .
5 Gould Kathleen L. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 259
"13C chemical shifts" 141
"15N chemical shifts" 46
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2003-04-22 original author .
stop_
_Original_release_date 2003-04-22
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Structural Insights into the U-box, a Domain Associated with
Multi-ubiquitination
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code 22547248
_PubMed_ID 12627222
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Ohi Melanie D. .
2 'Vander Kooi' Craig W. .
3 Rosenberg Joshua A. .
4 Chazin Walter J. .
5 Gould Kathleen L. .
stop_
_Journal_abbreviation 'Nat. Struct. Biol.'
_Journal_volume 10
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 250
_Page_last 255
_Year 2003
_Details .
loop_
_Keyword
'E3 ligase'
Prp19
'Ubiquitin ligase'
U-box
stop_
save_
##################################
# Molecular system description #
##################################
save_system_Prp19
_Saveframe_category molecular_system
_Mol_system_name 'U-box from Prp19'
_Abbreviation_common Prp19
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Prp19(1-73), ubox' $ubox
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'all free'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_ubox
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Prp19
_Abbreviation_common Prp19
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 52
_Mol_residue_sequence
;
MLCAISGKVPRRPVLSPKSR
TIFEKSLLEQYVKDTGNDPI
TNEPLSIEEIVE
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 LEU 3 CYS 4 ALA 5 ILE
6 SER 7 GLY 8 LYS 9 VAL 10 PRO
11 ARG 12 ARG 13 PRO 14 VAL 15 LEU
16 SER 17 PRO 18 LYS 19 SER 20 ARG
21 THR 22 ILE 23 PHE 24 GLU 25 LYS
26 SER 27 LEU 28 LEU 29 GLU 30 GLN
31 TYR 32 VAL 33 LYS 34 ASP 35 THR
36 GLY 37 ASN 38 ASP 39 PRO 40 ILE
41 THR 42 ASN 43 GLU 44 PRO 45 LEU
46 SER 47 ILE 48 GLU 49 GLU 50 ILE
51 VAL 52 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-28
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 1N87 "Solution Structure Of The U-Box Of Prp19" 100.00 56 100.00 100.00 6.55e-28
PDB 2BAY "Crystal Structure Of The Prp19 U-Box Dimer" 100.00 61 100.00 100.00 4.23e-28
DBJ GAA24853 "K7_Prp19p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 503 98.08 98.08 1.04e-25
EMBL CAA68103 "PSO4 [Saccharomyces cerevisiae]" 100.00 503 100.00 100.00 3.95e-26
EMBL CAA97487 "PRP19 [Saccharomyces cerevisiae]" 100.00 503 100.00 100.00 3.95e-26
EMBL CAY81203 "Prp19p [Saccharomyces cerevisiae EC1118]" 100.00 503 98.08 98.08 9.85e-26
GB AAA34912 "spliceosome [Saccharomyces cerevisiae]" 100.00 502 100.00 100.00 3.83e-26
GB AAM90948 "spliceosomal associated protein Pso4-1p [Saccharomyces cerevisiae]" 100.00 503 98.08 98.08 3.67e-25
GB AHY78374 "Prp19p [Saccharomyces cerevisiae YJM993]" 100.00 503 98.08 98.08 1.02e-25
GB EDN59512 "RNA splicing factor [Saccharomyces cerevisiae YJM789]" 100.00 503 98.08 98.08 1.07e-25
GB EDV09279 "pre-mRNA splicing factor PRP19 [Saccharomyces cerevisiae RM11-1a]" 100.00 503 98.08 98.08 1.02e-25
REF NP_013064 "E3 ubiquitin-protein ligase PRP19 [Saccharomyces cerevisiae S288c]" 100.00 503 100.00 100.00 3.95e-26
SP P32523 "RecName: Full=Pre-mRNA-processing factor 19 [Saccharomyces cerevisiae S288c]" 100.00 503 100.00 100.00 3.95e-26
TPG DAA09285 "TPA: E3 ubiquitin-protein ligase PRP19 [Saccharomyces cerevisiae S288c]" 100.00 503 100.00 100.00 3.95e-26
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$ubox 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae
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
$ubox 'recombinant technology' . . . . .
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
$ubox 1.0 mM '[U-13C; U-15N]'
'sodium phosphate' 20 mM .
NaCl 20 mM .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$ubox 0.75 mM [U-15N]
'sodium phosphate' 20 mM .
NaCl 20 mM .
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$ubox 1.0 mM .
'sodium phosphate' 20 mM .
NaCl 20 mM .
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Saveframe_category software
_Name xwinnmr
_Version 2.6
loop_
_Task
'data processing'
stop_
_Details .
save_
save_XEASY
_Saveframe_category software
_Name XEASY
_Version 1.3.13
loop_
_Task
assignment
'peak integration'
stop_
_Details
;
Bartels, C., Xia, T., Billeter, M., Guntert, P. & Wuthrich, K.
XEASY.
J. Biomol. NMR 6(1995).
;
save_
save_DYANA
_Saveframe_category software
_Name DYANA
_Version 1.5
loop_
_Task
calibration
'structure calculation'
stop_
_Details
;
Guntert, P., Mumenthaler, C. & Wuthrich, K.
Torsion angle dynamics for NMR structure calculation with the new program DYANA.
J Mol Biol 273, 283-98. (1997).
;
save_
save_Amber
_Saveframe_category software
_Name AMBER
_Version 6
loop_
_Task
'restrained molecular dynamics'
stop_
_Details
;
Pearlman, D.A. et al.
AMBER 4.1.
(San Francisco, CA.: University of California, San Francisco, CA, 1995).
;
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 500
_Details .
save_
save_NMR_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details .
save_
save_NMR_spectrometer_3
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_HNCA_1
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCA
_Sample_label .
save_
save_HN(CO)CA_2
_Saveframe_category NMR_applied_experiment
_Experiment_name HN(CO)CA
_Sample_label .
save_
save_HNCACB_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCACB
_Sample_label .
save_
save_CBCA(CO)NH_4
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCA(CO)NH
_Sample_label .
save_
save_1H-1H_NOE_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H NOE'
_Sample_label .
save_
save_1H-1H_COSY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H COSY'
_Sample_label .
save_
save_1H-1H_TOCSY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H TOCSY'
_Sample_label .
save_
save_1H-15N_HSQC_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HSQC'
_Sample_label .
save_
save_1H-1H-15N_NOE_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H-15N NOE'
_Sample_label .
save_
save_1H-1H-15N_TOCSY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H-15N TOCSY'
_Sample_label .
save_
save_1H-1H-13C_NOE_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H-13C NOE'
_Sample_label .
save_
save_1H-1H-13C_TOCSY_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H-13C TOCSY'
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name HN(CO)CA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCACB
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCA(CO)NH
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H NOE'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H COSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N HSQC'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H-15N NOE'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H-15N TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H-13C NOE'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-1H-13C TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_Cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0.28 0.028 M
pH 7.0 0.2 n/a
temperature 303 1 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_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
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_cs1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $Cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'Prp19(1-73), ubox'
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 . 1 MET HE H 1.92 0.02 1
2 . 1 MET CE C 14.12 0.2 1
3 . 2 LEU H H 7.41 0.02 1
4 . 2 LEU HA H 4.26 0.02 1
5 . 2 LEU CA C 50.010 0.2 1
6 . 2 LEU CB C 41.303 0.2 1
7 . 2 LEU N N 118.96 0.1 1
8 . 3 CYS H H 8.31 0.02 1
9 . 3 CYS HA H 3.96 0.02 1
10 . 3 CYS HB2 H 2.65 0.02 2
11 . 3 CYS HB3 H 3.06 0.02 2
12 . 3 CYS HG H 5.96 0.02 1
13 . 3 CYS CA C 56.56 0.2 1
14 . 3 CYS CB C 26.92 0.2 1
15 . 3 CYS N N 122.37 0.1 1
16 . 4 ALA H H 8.13 0.02 1
17 . 4 ALA HA H 3.98 0.02 1
18 . 4 ALA HB H 1.07 0.02 1
19 . 4 ALA CA C 51.31 0.2 1
20 . 4 ALA CB C 16.78 0.2 1
21 . 4 ALA N N 132.43 0.1 1
22 . 5 ILE H H 10.10 0.02 1
23 . 5 ILE HA H 4.07 0.02 1
24 . 5 ILE HB H 1.84 0.02 1
25 . 5 ILE HG12 H 0.93 0.02 2
26 . 5 ILE HG13 H 1.77 0.02 2
27 . 5 ILE HG2 H 0.91 0.02 1
28 . 5 ILE HD1 H 0.62 0.02 1
29 . 5 ILE CA C 61.24 0.2 1
30 . 5 ILE CB C 37.63 0.2 1
31 . 5 ILE CG1 C 25.49 0.2 1
32 . 5 ILE CG2 C 14.49 0.2 1
33 . 5 ILE CD1 C 10.92 0.2 1
34 . 5 ILE N N 121.54 0.1 1
35 . 6 SER H H 10.41 0.02 1
36 . 6 SER HA H 4.37 0.02 1
37 . 6 SER HB2 H 3.89 0.02 2
38 . 6 SER CA C 59.50 0.2 1
39 . 6 SER CB C 63.47 0.2 1
40 . 6 SER N N 119.90 0.1 1
41 . 7 GLY H H 8.57 0.02 1
42 . 7 GLY HA2 H 3.66 0.02 2
43 . 7 GLY HA3 H 3.95 0.02 2
44 . 7 GLY CA C 43.33 0.2 1
45 . 7 GLY N N 112.13 0.1 1
46 . 8 LYS H H 7.07 0.02 1
47 . 8 LYS HA H 4.53 0.02 1
48 . 8 LYS HB2 H 1.51 0.02 2
49 . 8 LYS HB3 H 1.78 0.02 2
50 . 8 LYS HG2 H 1.79 0.02 2
51 . 8 LYS HD2 H 1.31 0.02 2
52 . 8 LYS HE2 H 2.97 0.02 2
53 . 8 LYS CA C 50.92 0.2 1
54 . 8 LYS CB C 32.50 0.2 1
55 . 8 LYS CG C 21.39 0.2 1
56 . 8 LYS CD C 32.53 0.2 1
57 . 8 LYS CE C 39.34 0.2 1
58 . 8 LYS N N 116.19 0.1 1
59 . 9 VAL H H 8.50 0.02 1
60 . 9 VAL HA H 4.16 0.02 1
61 . 9 VAL HB H 1.84 0.02 1
62 . 9 VAL HG1 H 0.85 0.02 2
63 . 9 VAL CA C 57.94 0.2 1
64 . 9 VAL CB C 29.47 0.2 1
65 . 9 VAL N N 123.50 0.1 1
66 . 10 PRO HA H 4.44 0.02 1
67 . 10 PRO HB2 H 1.45 0.02 2
68 . 10 PRO HB3 H 1.81 0.02 2
69 . 10 PRO HD2 H 3.56 0.02 2
70 . 10 PRO HD3 H 3.99 0.02 2
71 . 10 PRO CA C 58.47 0.2 1
72 . 10 PRO CB C 29.56 0.2 1
73 . 10 PRO CD C 48.20 0.2 1
74 . 11 ARG H H 11.02 0.02 1
75 . 11 ARG HA H 4.16 0.02 1
76 . 11 ARG HB2 H 1.45 0.02 2
77 . 11 ARG HB3 H 1.815 0.02 2
78 . 11 ARG HG2 H 1.76 0.02 2
79 . 11 ARG HD2 H 3.56 0.02 2
80 . 11 ARG HD3 H 3.99 0.02 2
81 . 11 ARG CA C 55.12 0.2 1
82 . 11 ARG CB C 27.75 0.2 1
83 . 11 ARG CG C 25.05 0.2 1
84 . 11 ARG CD C 40.48 0.2 1
85 . 11 ARG N N 120.51 0.1 1
86 . 12 ARG H H 9.63 0.02 1
87 . 12 ARG HA H 4.74 0.02 1
88 . 12 ARG HB2 H 1.90 0.02 2
89 . 12 ARG HG2 H 1.51 0.02 2
90 . 12 ARG HG3 H 1.59 0.02 2
91 . 12 ARG HD2 H 3.04 0.02 2
92 . 12 ARG HD3 H 3.73 0.02 2
93 . 12 ARG CA C 49.51 0.2 1
94 . 12 ARG CB C 28.07 0.2 1
95 . 12 ARG CG C 23.76 0.2 1
96 . 12 ARG CD C 40.55 0.2 1
97 . 12 ARG N N 120.84 0.1 1
98 . 13 PRO HA H 4.57 0.02 1
99 . 13 PRO HD2 H 3.04 0.02 2
100 . 13 PRO HD3 H 3.74 0.02 2
101 . 13 PRO CA C 59.63 0.02 1
102 . 14 VAL H H 9.14 0.02 1
103 . 14 VAL HA H 5.08 0.02 1
104 . 14 VAL HB H 2.00 0.02 1
105 . 14 VAL HG1 H 0.86 0.02 2
106 . 14 VAL HG2 H 0.81 0.02 2
107 . 14 VAL CA C 55.30 0.2 1
108 . 14 VAL CB C 32.63 0.2 1
109 . 14 VAL CG1 C 18.72 0.2 2
110 . 14 VAL CG2 C 17.66 0.2 2
111 . 14 VAL N N 114.68 0.1 1
112 . 15 LEU H H 9.16 0.02 1
113 . 15 LEU HA H 5.27 0.02 1
114 . 15 LEU HB2 H 1.56 0.02 2
115 . 15 LEU HB3 H 1.17 0.02 2
116 . 15 LEU HG H 1.40 0.02 1
117 . 15 LEU HD1 H 0.58 0.02 2
118 . 15 LEU CA C 49.26 0.2 1
119 . 15 LEU CB C 44.11 0.2 1
120 . 15 LEU CG C 24.05 0.2 1
121 . 15 LEU CD1 C 24.04 0.2 2
122 . 15 LEU N N 120.88 0.1 1
123 . 16 SER H H 7.86 0.02 1
124 . 16 SER HA H 5.13 0.02 1
125 . 16 SER HB2 H 3.78 0.02 2
126 . 16 SER HB3 H 4.35 0.02 2
127 . 16 SER CA C 49.19 0.2 1
128 . 16 SER CB C 62.29 0.2 1
129 . 16 SER N N 116.33 0.1 1
130 . 18 LYS H H 7.46 0.02 1
131 . 18 LYS HA H 4.36 0.02 1
132 . 18 LYS HB2 H 1.65 0.02 2
133 . 18 LYS HB3 H 1.51 0.02 2
134 . 18 LYS HG2 H 2.03 0.02 2
135 . 18 LYS HD2 H 1.88 0.02 2
136 . 18 LYS HE2 H 3.13 0.02 2
137 . 18 LYS HE3 H 2.80 0.02 2
138 . 18 LYS CA C 52.81 0.2 1
139 . 18 LYS CB C 27.25 0.2 1
140 . 18 LYS CE C 39.49 0.2 1
141 . 18 LYS N N 115.43 0.1 1
142 . 19 SER H H 6.89 0.02 1
143 . 19 SER HA H 4.14 0.02 1
144 . 19 SER HB2 H 3.87 0.02 2
145 . 19 SER CA C 55.46 0.2 1
146 . 19 SER CB C 60.66 0.2 1
147 . 19 SER N N 107.92 0.1 1
148 . 20 ARG H H 8.21 0.02 1
149 . 20 ARG HA H 3.74 0.02 1
150 . 20 ARG HB2 H 2.05 0.02 2
151 . 20 ARG HG2 H 1.38 0.02 2
152 . 20 ARG HD2 H 2.28 0.02 2
153 . 20 ARG N N 119.17 0.1 1
154 . 21 THR H H 6.81 0.02 1
155 . 21 THR HA H 4.19 0.02 1
156 . 21 THR HB H 3.78 0.02 1
157 . 21 THR HG2 H 0.75 0.02 1
158 . 21 THR CA C 57.26 0.2 1
159 . 21 THR CB C 68.50 0.2 1
160 . 21 THR CG2 C 19.00 0.2 1
161 . 21 THR N N 110.00 0.1 1
162 . 22 ILE H H 7.70 0.02 1
163 . 22 ILE HA H 4.96 0.02 1
164 . 22 ILE HB H 1.65 0.02 1
165 . 22 ILE HG12 H 1.08 0.02 2
166 . 22 ILE HG2 H 0.60 0.02 1
167 . 22 ILE HD1 H 1.38 0.02 1
168 . 22 ILE CA C 56.03 0.2 1
169 . 22 ILE CB C 35.58 0.2 1
170 . 22 ILE CG1 C 24.50 0.2 2
171 . 22 ILE CG2 C 15.70 0.2 2
172 . 22 ILE N N 122.83 0.1 1
173 . 23 PHE H H 8.76 0.02 1
174 . 23 PHE HA H 5.54 0.02 1
175 . 23 PHE HB2 H 3.08 0.02 2
176 . 23 PHE HB3 H 2.28 0.02 2
177 . 23 PHE HD1 H 7.04 0.02 3
178 . 23 PHE HD2 H 7.20 0.02 3
179 . 23 PHE HE1 H 6.93 0.02 3
180 . 23 PHE HE2 H 6.94 0.02 3
181 . 23 PHE HZ H 7.09 0.02 1
182 . 23 PHE CA C 48.48 0.2 1
183 . 23 PHE CB C 43.24 0.2 1
184 . 23 PHE N N 118.31 0.1 1
185 . 24 GLU H H 10.49 0.02 1
186 . 24 GLU HA H 5.98 0.02 1
187 . 24 GLU HB2 H 2.41 0.02 2
188 . 24 GLU HB3 H 2.06 0.02 2
189 . 24 GLU HG2 H 2.08 0.02 2
190 . 24 GLU HG3 H 2.40 0.02 2
191 . 24 GLU CA C 53.67 0.2 1
192 . 24 GLU CB C 28.6 0.2 1
193 . 24 GLU CG C 33.50 0.2 1
194 . 24 GLU N N 121.10 0.1 1
195 . 25 LYS H H 8.79 0.02 1
196 . 25 LYS HA H 3.75 0.02 1
197 . 25 LYS HB2 H 1.82 0.02 2
198 . 25 LYS HE2 H 2.98 0.02 2
199 . 25 LYS CA C 59.55 0.2 1
200 . 25 LYS CB C 29.82 0.2 1
201 . 25 LYS N N 131.57 0.1 1
202 . 26 SER H H 9.35 0.02 1
203 . 26 SER HA H 4.17 0.02 1
204 . 26 SER HB2 H 3.84 0.02 2
205 . 26 SER CA C 59.00 0.2 1
206 . 26 SER CB C 59.04 0.2 1
207 . 26 SER N N 111.17 0.1 1
208 . 27 LEU H H 6.89 0.02 1
209 . 27 LEU HA H 4.26 0.02 1
210 . 27 LEU HB2 H 1.96 0.02 2
211 . 27 LEU HG H 1.52 0.02 1
212 . 27 LEU HD1 H 0.87 0.02 2
213 . 27 LEU HD2 H 1.12 0.02 2
214 . 27 LEU CA C 53.82 0.2 1
215 . 27 LEU CB C 38.77 0.2 1
216 . 27 LEU CG C 22.98 0.2 1
217 . 27 LEU N N 119.53 0.1 1
218 . 28 LEU H H 8.00 0.02 1
219 . 28 LEU HA H 3.87 0.02 1
220 . 28 LEU HB2 H 1.55 0.02 2
221 . 28 LEU HG H 1.33 0.02 1
222 . 28 LEU HD1 H -0.15 0.02 2
223 . 28 LEU HD2 H 0.45 0.02 2
224 . 28 LEU CA C 54.55 0.2 1
225 . 28 LEU CB C 37.55 0.2 1
226 . 28 LEU CG C 23.47 0.2 1
227 . 28 LEU CD1 C 18.77 0.2 2
228 . 28 LEU CD2 C 23.85 0.2 2
229 . 28 LEU N N 120.41 0.1 1
230 . 29 GLU H H 8.66 0.02 1
231 . 29 GLU HA H 3.54 0.02 1
232 . 29 GLU HB2 H 2.02 0.02 2
233 . 29 GLU HB3 H 1.81 0.02 2
234 . 29 GLU HG2 H 2.51 0.02 2
235 . 29 GLU CA C 57.32 0.2 1
236 . 29 GLU CB C 26.80 0.2 1
237 . 29 GLU N N 116.12 0.1 1
238 . 30 GLN H H 7.52 0.02 1
239 . 30 GLN HA H 3.84 0.02 1
240 . 30 GLN HB2 H 2.22 0.02 2
241 . 30 GLN HB3 H 2.06 0.02 2
242 . 30 GLN HG2 H 2.39 0.02 2
243 . 30 GLN HE21 H 7.80 0.02 2
244 . 30 GLN HE22 H 6.80 0.02 2
245 . 30 GLN CA C 55.43 0.2 1
246 . 30 GLN CB C 25.57 0.2 1
247 . 30 GLN N N 116.66 0.1 1
248 . 31 TYR H H 7.67 0.02 1
249 . 31 TYR HA H 4.08 0.02 1
250 . 31 TYR HB2 H 3.02 0.02 2
251 . 31 TYR HB3 H 3.06 0.02 2
252 . 31 TYR HD1 H 7.03 0.02 3
253 . 31 TYR HD2 H 7.21 0.02 3
254 . 31 TYR HE1 H 6.53 0.02 3
255 . 31 TYR HE2 H 6.67 0.02 3
256 . 31 TYR CA C 59.53 0.2 1
257 . 31 TYR CB C 36.13 0.2 1
258 . 31 TYR N N 119.82 0.1 1
259 . 32 VAL H H 8.79 0.02 1
260 . 32 VAL HA H 3.52 0.02 1
261 . 32 VAL HB H 1.93 0.02 1
262 . 32 VAL HG1 H 0.81 0.02 2
263 . 32 VAL CA C 63.48 0.2 1
264 . 32 VAL CB C 29.00 0.2 1
265 . 32 VAL CG1 C 21.71 0.2 2
266 . 32 VAL N N 120.83 0.1 1
267 . 33 LYS H H 8.44 0.02 1
268 . 33 LYS HA H 3.89 0.02 1
269 . 33 LYS HB2 H 1.60 0.02 2
270 . 33 LYS HG2 H 1.62 0.02 2
271 . 33 LYS HD2 H 1.56 0.02 2
272 . 33 LYS HE2 H 2.83 0.02 2
273 . 33 LYS CA C 57.24 0.2 1
274 . 33 LYS CB C 29.23 0.2 1
275 . 33 LYS CG C 23.04 0.2 1
276 . 33 LYS CD C 26.53 0.2 1
277 . 33 LYS CE C 39.09 0.2 1
278 . 33 LYS N N 122.66 0.1 1
279 . 34 ASP H H 7.86 0.02 1
280 . 34 ASP HA H 4.42 0.02 1
281 . 34 ASP HB2 H 2.42 0.02 2
282 . 34 ASP HB3 H 2.60 0.02 2
283 . 34 ASP CA C 54.01 0.2 1
284 . 34 ASP CB C 38.12 0.2 1
285 . 34 ASP N N 116.34 0.1 1
286 . 35 THR H H 8.03 0.02 1
287 . 35 THR HA H 4.38 0.02 1
288 . 35 THR HB H 3.94 0.02 1
289 . 35 THR HG2 H 0.65 0.02 1
290 . 35 THR CA C 59.58 0.2 1
291 . 35 THR CB C 69.48 0.2 1
292 . 35 THR CG2 C 17.42 0.2 1
293 . 35 THR N N 106.63 0.1 1
294 . 36 GLY H H 8.88 0.02 1
295 . 36 GLY HA2 H 3.95 0.02 2
296 . 36 GLY HA3 H 4.00 0.02 2
297 . 36 GLY CA C 42.99 0.2 1
298 . 36 GLY N N 111.58 0.1 1
299 . 37 ASN H H 8.06 0.02 1
300 . 37 ASN HA H 5.43 0.02 1
301 . 37 ASN HB2 H 2.51 0.02 2
302 . 37 ASN HB3 H 2.46 0.02 2
303 . 37 ASN HD21 H 6.95 0.02 2
304 . 37 ASN HD22 H 6.25 0.02 2
305 . 37 ASN CA C 48.60 0.2 1
306 . 37 ASN CB C 39.84 0.2 1
307 . 37 ASN N N 116.50 0.1 1
308 . 38 ASP H H 8.63 0.02 1
309 . 38 ASP HA H 4.49 0.02 1
310 . 38 ASP HB2 H 2.78 0.02 2
311 . 38 ASP HB3 H 2.27 0.02 2
312 . 38 ASP CA C 48.53 0.2 1
313 . 38 ASP CB C 41.45 0.2 1
314 . 38 ASP N N 116.75 0.1 1
315 . 39 PRO HA H 4.01 0.02 1
316 . 39 PRO HB2 H 1.40 0.02 2
317 . 39 PRO HB3 H 0.64 0.02 2
318 . 39 PRO HG2 H 0.98 0.02 2
319 . 39 PRO HD2 H 3.063 0.02 2
320 . 39 PRO HD3 H 3.21 0.02 2
321 . 39 PRO CA C 62.03 0.2 1
322 . 39 PRO CB C 28.10 0.2 1
323 . 39 PRO CG C 25.33 0.2 1
324 . 39 PRO CD C 47.11 0.2 1
325 . 40 ILE H H 8.99 0.02 1
326 . 40 ILE HA H 4.11 0.02 1
327 . 40 ILE HB H 2.27 0.02 1
328 . 40 ILE HG12 H 1.43 0.02 2
329 . 40 ILE HG2 H 1.29 0.02 1
330 . 40 ILE HD1 H 0.88 0.02 1
331 . 40 ILE CA C 58.30 0.2 1
332 . 40 ILE CB C 33.73 0.2 1
333 . 40 ILE CG1 C 25.50 0.2 1
334 . 40 ILE CG2 C 14.39 0.2 1
335 . 40 ILE CD1 C 8.49 0.2 1
336 . 40 ILE N N 119.13 0.1 1
337 . 41 THR H H 8.68 0.02 1
338 . 41 THR HA H 4.35 0.02 1
339 . 41 THR HB H 4.28 0.02 1
340 . 41 THR HG1 H 5.80 0.02 1
341 . 41 THR HG2 H 0.96 0.02 1
342 . 41 THR CA C 58.49 0.2 1
343 . 41 THR CB C 66.30 0.2 1
344 . 41 THR CG2 C 19.04 0.2 1
345 . 41 THR N N 108.40 0.1 1
346 . 42 ASN H H 8.03 0.02 1
347 . 42 ASN HA H 4.41 0.02 1
348 . 42 ASN HB2 H 3.01 0.02 2
349 . 42 ASN HB3 H 2.80 0.02 2
350 . 42 ASN CA C 52.17 0.2 1
351 . 42 ASN CB C 35.81 0.2 1
352 . 42 ASN N N 115.25 0.1 1
353 . 43 GLU H H 7.21 0.02 1
354 . 43 GLU HA H 4.51 0.02 1
355 . 43 GLU HB2 H 1.53 0.02 2
356 . 43 GLU HB3 H 1.98 0.02 2
357 . 43 GLU HG2 H 2.16 0.02 2
358 . 43 GLU HG3 H 1.99 0.02 2
359 . 43 GLU CA C 51.03 0.2 1
360 . 43 GLU CB C 28.79 0.2 1
361 . 43 GLU CG C 34.39 0.2 1
362 . 43 GLU N N 117.21 0.1 1
363 . 44 PRO HA H 4.91 0.02 1
364 . 44 PRO HB2 H 2.28 0.02 2
365 . 44 PRO HB3 H 1.77 0.02 2
366 . 44 PRO HG2 H 2.80 0.02 2
367 . 44 PRO HG3 H 2.89 0.02 2
368 . 44 PRO HD2 H 3.55 0.02 2
369 . 44 PRO HD3 H 3.85 0.02 2
370 . 44 PRO CA C 60.67 0.2 1
371 . 44 PRO CB C 29.56 0.2 1
372 . 44 PRO CG C 25.50 0.2 1
373 . 45 LEU H H 8.49 0.02 1
374 . 45 LEU HA H 4.45 0.02 1
375 . 45 LEU HB2 H 1.31 0.02 2
376 . 45 LEU HB3 H 1.19 0.02 2
377 . 45 LEU HG H 1.17 0.02 1
378 . 45 LEU HD1 H 0.76 0.02 2
379 . 45 LEU CA C 51.20 0.2 1
380 . 45 LEU CB C 43.48 0.2 1
381 . 45 LEU CG C 21.97 0.2 1
382 . 45 LEU CD1 C 23.16 0.2 2
383 . 45 LEU N N 124.56 0.1 1
384 . 46 SER H H 8.61 0.02 1
385 . 46 SER HA H 4.46 0.02 1
386 . 46 SER HB2 H 3.93 0.02 2
387 . 46 SER HB3 H 3.80 0.02 2
388 . 46 SER CA C 53.02 0.2 1
389 . 46 SER CB C 62.26 0.2 1
390 . 46 SER N N 119.17 0.1 1
391 . 47 ILE H H 8.84 0.02 1
392 . 47 ILE HA H 3.77 0.02 1
393 . 47 ILE HB H 1.85 0.02 1
394 . 47 ILE HG12 H 1.51 0.02 2
395 . 47 ILE HG2 H 1.32 0.02 1
396 . 47 ILE HD1 H 0.80 0.02 1
397 . 47 ILE CA C 60.73 0.2 1
398 . 47 ILE CB C 34.68 0.2 1
399 . 47 ILE CG1 C 25.74 0.2 1
400 . 47 ILE CG2 C 23.86 0.2 1
401 . 47 ILE CD1 C 12.49 0.2 1
402 . 47 ILE N N 123.53 0.1 1
403 . 48 GLU H H 8.81 0.02 1
404 . 48 GLU HA H 4.10 0.02 1
405 . 48 GLU HB2 H 2.24 0.02 2
406 . 48 GLU HB3 H 1.96 0.02 2
407 . 48 GLU HG2 H 0.84 0.02 2
408 . 48 GLU HG3 H 0.56 0.02 2
409 . 48 GLU CA C 55.78 0.2 1
410 . 48 GLU CB C 25.00 0.2 1
411 . 48 GLU CG C 27.49 0.2 1
412 . 48 GLU N N 117.96 0.1 1
413 . 49 GLU H H 7.61 0.02 1
414 . 49 GLU HA H 4.16 0.02 1
415 . 49 GLU HB2 H 2.29 0.02 2
416 . 49 GLU HG2 H 1.97 0.02 2
417 . 49 GLU HG3 H 2.15 0.02 2
418 . 49 GLU CA C 53.26 0.2 1
419 . 49 GLU CB C 28.33 0.2 1
420 . 49 GLU CG C 27.00 0.2 1
421 . 49 GLU N N 116.309 0.1 1
422 . 50 ILE H H 7.09 0.02 1
423 . 50 ILE HA H 3.66 0.02 1
424 . 50 ILE HB H 1.96 0.02 1
425 . 50 ILE HG12 H 1.32 0.02 2
426 . 50 ILE HG2 H 0.81 0.02 1
427 . 50 ILE HD1 H 0.50 0.02 1
428 . 50 ILE CA C 61.00 0.2 1
429 . 50 ILE CB C 35.42 0.2 1
430 . 50 ILE N N 118.71 0.1 1
431 . 51 VAL H H 8.23 0.02 1
432 . 51 VAL HA H 4.16 0.02 1
433 . 51 VAL HB H 2.02 0.02 1
434 . 51 VAL HG1 H 0.95 0.02 2
435 . 51 VAL HG2 H 0.78 0.02 2
436 . 51 VAL CA C 58.51 0.2 1
437 . 51 VAL CB C 31.22 0.2 1
438 . 51 VAL CG1 C 19.06 0.2 2
439 . 51 VAL CG2 C 19.07 0.2 2
440 . 51 VAL N N 127.98 0.1 1
441 . 52 GLU H H 9.02 0.02 1
442 . 52 GLU HA H 4.34 0.02 1
443 . 52 GLU HB2 H 1.94 0.02 2
444 . 52 GLU HG2 H 2.25 0.02 2
445 . 52 GLU CA C 54.00 0.2 1
446 . 52 GLU N N 128.59 0.1 1
stop_
save_