data_6609
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of the ubiquitin-like domain of human DC-UBP from dendritic
cells
;
_BMRB_accession_number 6609
_BMRB_flat_file_name bmr6609.str
_Entry_type original
_Submission_date 2005-04-26
_Accession_date 2005-04-26
_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 Gao Yong-Guang . .
2 Song Ai-Xin . .
3 Shi Yan-Hong . .
4 Chang Yong-Ghang . .
5 Lin Dong-Hai . .
6 Hu Hong-Yu . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 298
"13C chemical shifts" 176
"15N chemical shifts" 84
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2005-09-22 original author .
stop_
_Original_release_date 2005-09-22
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Solution structure of the ubiquitin-like domain of human DC-UbP from dendritic
cells.
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 15987890
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Gao Yong-Guang . .
2 Song Ai-Xin . .
3 Shi Yan-Hong . .
4 Chang Yong-Ghang . .
5 Liu Shu-Xun . .
6 Yu Yi-Zi . .
7 Cao Xue-Tao . .
8 Lin Dong-Hai . .
9 Hu Hong-Yu . .
stop_
_Journal_abbreviation 'Protein Sci.'
_Journal_volume 14
_Journal_issue 8
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 2044
_Page_last 2050
_Year 2005
_Details .
loop_
_Keyword
'Ubiquitin-like Domain'
DC-UBP
'Solution Structure'
NMR
stop_
save_
##################################
# Molecular system description #
##################################
save_system_DC-UbP
_Saveframe_category molecular_system
_Mol_system_name 'dendritic cell-derived ubiquitin-like protein'
_Abbreviation_common DC-UbP
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'dendritic cell-derived ubiquitin-like protein' $DC-UbP
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_DC-UbP
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'dendritic cell-derived ubiquitin-like protein'
_Abbreviation_common DC-UbP
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 114
_Mol_residue_sequence
;
MIEEKSDIETLDIPEPPPNS
GYECQLRLRLSTGKDLKLVV
RSTDTVFHMKRRLHAAEGVE
PGSQRWFFSGRPLTDKMKFE
ELKIPKDYVVQVIVSQPVQN
PTPVENLEHHHHHH
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 ILE 3 GLU 4 GLU 5 LYS
6 SER 7 ASP 8 ILE 9 GLU 10 THR
11 LEU 12 ASP 13 ILE 14 PRO 15 GLU
16 PRO 17 PRO 18 PRO 19 ASN 20 SER
21 GLY 22 TYR 23 GLU 24 CYS 25 GLN
26 LEU 27 ARG 28 LEU 29 ARG 30 LEU
31 SER 32 THR 33 GLY 34 LYS 35 ASP
36 LEU 37 LYS 38 LEU 39 VAL 40 VAL
41 ARG 42 SER 43 THR 44 ASP 45 THR
46 VAL 47 PHE 48 HIS 49 MET 50 LYS
51 ARG 52 ARG 53 LEU 54 HIS 55 ALA
56 ALA 57 GLU 58 GLY 59 VAL 60 GLU
61 PRO 62 GLY 63 SER 64 GLN 65 ARG
66 TRP 67 PHE 68 PHE 69 SER 70 GLY
71 ARG 72 PRO 73 LEU 74 THR 75 ASP
76 LYS 77 MET 78 LYS 79 PHE 80 GLU
81 GLU 82 LEU 83 LYS 84 ILE 85 PRO
86 LYS 87 ASP 88 TYR 89 VAL 90 VAL
91 GLN 92 VAL 93 ILE 94 VAL 95 SER
96 GLN 97 PRO 98 VAL 99 GLN 100 ASN
101 PRO 102 THR 103 PRO 104 VAL 105 GLU
106 ASN 107 LEU 108 GLU 109 HIS 110 HIS
111 HIS 112 HIS 113 HIS 114 HIS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-10-25
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 1TTN "Solution Structure Of The Ubiquitin-Like Domain Of Human Dc- Ubp From Dendritic Cells" 92.98 106 100.00 100.00 4.99e-71
DBJ BAG36083 "unnamed protein product [Homo sapiens]" 92.98 190 100.00 100.00 3.71e-70
DBJ BAG51130 "unnamed protein product [Homo sapiens]" 92.98 106 100.00 100.00 4.99e-71
GB AAH19910 "UBTD2 protein [Homo sapiens]" 92.98 190 100.00 100.00 3.71e-70
GB AAL99389 "ubiquitin-like protein SB72 [Homo sapiens]" 92.98 106 100.00 100.00 4.99e-71
GB AIC61103 "UBTD2, partial [synthetic construct]" 92.98 190 100.00 100.00 3.71e-70
GB EAW61436 "dendritic cell-derived ubiquitin-like protein, isoform CRA_a [Homo sapiens]" 92.98 190 100.00 100.00 3.71e-70
GB EAW61437 "dendritic cell-derived ubiquitin-like protein, isoform CRA_a [Homo sapiens]" 92.98 190 100.00 100.00 3.71e-70
REF NP_001181019 "ubiquitin domain-containing protein 2 [Macaca mulatta]" 92.98 234 100.00 100.00 1.05e-69
REF NP_689490 "ubiquitin domain-containing protein 2 [Homo sapiens]" 92.98 234 100.00 100.00 1.05e-69
REF XP_002744600 "PREDICTED: ubiquitin domain-containing protein 2 isoform X1 [Callithrix jacchus]" 92.98 190 100.00 100.00 3.71e-70
REF XP_002816238 "PREDICTED: ubiquitin domain-containing protein 2 isoform X1 [Pongo abelii]" 92.98 234 100.00 100.00 1.05e-69
REF XP_003273289 "PREDICTED: ubiquitin domain-containing protein 2 [Nomascus leucogenys]" 92.98 190 100.00 100.00 3.71e-70
SP Q8WUN7 "RecName: Full=Ubiquitin domain-containing protein 2; AltName: Full=Dendritic cell-derived ubiquitin-like protein; Short=DC-UbP;" 92.98 234 100.00 100.00 1.05e-69
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$DC-UbP 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
$DC-UbP '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
$DC-UbP 1.2 mM [U-15N]
NaAc 10 mM .
NaCl 100 mM .
DTT 5 mM .
'sodium azide' 0.02 % .
H2O 92 % .
D2O 8 % .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$DC-UbP 1.2 mM '[U-15N; U-13C]'
NaAc 10 mM .
NaCl 100 mM .
DTT 5 mM .
'sodium azide' 0.02 % .
D2O 100 % .
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Saveframe_category software
_Name XWINNMR
_Version .
loop_
_Task
collection
stop_
_Details Varian
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Task
processing
stop_
_Details 'Frank Delaglio'
save_
save_nmrview
_Saveframe_category software
_Name nmrview
_Version 5.0
loop_
_Task
'data analysis'
stop_
_Details 'Bruce Johnson'
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version 1.1
loop_
_Task
refinement
stop_
_Details 'A.T.Brunger et al.'
save_
save_aria
_Saveframe_category software
_Name aria
_Version 1.2
loop_
_Task
refinement
stop_
_Details 'Jens Linge et al.'
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_15N-separated_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_Sample_label .
save_
save_3D_13C-separated_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_Sample_label .
save_
save_HNHA_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 5.6 0.2 pH
temperature 298 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
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530
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_chemical_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'dendritic cell-derived ubiquitin-like protein'
_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 . 5 LYS H H 8.439 0.02 1
2 . 5 LYS CA C 56.255 0.05 1
3 . 5 LYS CB C 33.116 0.05 1
4 . 5 LYS N N 119.478 0.05 1
5 . 6 SER H H 8.439 0.02 1
6 . 6 SER CA C 58.325 0.05 1
7 . 6 SER CB C 64.308 0.05 1
8 . 6 SER N N 119.471 0.05 1
9 . 7 ASP H H 8.456 0.02 1
10 . 7 ASP CA C 54.385 0.05 1
11 . 7 ASP CB C 40.910 0.05 1
12 . 7 ASP N N 124.701 0.05 1
13 . 8 ILE H H 7.989 0.02 1
14 . 8 ILE CA C 61.450 0.05 1
15 . 8 ILE CB C 38.813 0.05 1
16 . 8 ILE N N 121.828 0.05 1
17 . 9 GLU H H 8.413 0.02 1
18 . 9 GLU CA C 56.762 0.05 1
19 . 9 GLU CB C 30.133 0.05 1
20 . 9 GLU N N 126.364 0.05 1
21 . 10 THR H H 8.146 0.02 1
22 . 10 THR CA C 61.833 0.05 1
23 . 10 THR CB C 69.691 0.05 1
24 . 10 THR N N 117.664 0.05 1
25 . 11 LEU H H 8.146 0.02 1
26 . 11 LEU CA C 56.732 0.05 1
27 . 11 LEU CG C 30.122 0.05 1
28 . 11 LEU N N 117.660 0.05 1
29 . 18 PRO CA C 63.499 0.05 1
30 . 18 PRO CB C 31.938 0.05 1
31 . 19 ASN H H 8.504 0.02 1
32 . 19 ASN CA C 53.240 0.05 1
33 . 19 ASN CB C 38.281 0.05 1
34 . 19 ASN N N 119.325 0.05 1
35 . 20 SER H H 7.932 0.02 1
36 . 20 SER HA H 4.462 0.02 1
37 . 20 SER CA C 58.236 0.05 1
38 . 20 SER CB C 64.108 0.05 1
39 . 20 SER N N 116.510 0.05 1
40 . 21 GLY H H 8.458 0.02 1
41 . 21 GLY HA2 H 3.777 0.02 2
42 . 21 GLY HA3 H 3.939 0.02 2
43 . 21 GLY CA C 45.530 0.05 1
44 . 21 GLY N N 112.002 0.05 1
45 . 22 TYR H H 8.182 0.02 1
46 . 22 TYR HA H 4.968 0.02 1
47 . 22 TYR HB2 H 3.017 0.02 2
48 . 22 TYR CA C 55.192 0.05 1
49 . 22 TYR CB C 40.214 0.05 1
50 . 22 TYR N N 119.366 0.05 1
51 . 23 GLU H H 8.822 0.02 1
52 . 23 GLU HA H 4.635 0.02 1
53 . 23 GLU HB2 H 1.970 0.02 2
54 . 23 GLU HG2 H 2.244 0.02 2
55 . 23 GLU CA C 56.911 0.05 1
56 . 23 GLU CB C 31.339 0.05 1
57 . 23 GLU N N 123.058 0.05 1
58 . 24 CYS H H 8.926 0.02 1
59 . 24 CYS HA H 4.775 0.02 1
60 . 24 CYS HB2 H 2.701 0.02 2
61 . 24 CYS HB3 H 2.350 0.02 2
62 . 24 CYS CA C 56.999 0.05 1
63 . 24 CYS CB C 31.088 0.05 1
64 . 24 CYS N N 124.206 0.05 1
65 . 25 GLN H H 8.551 0.02 1
66 . 25 GLN HA H 4.951 0.02 1
67 . 25 GLN CA C 55.613 0.05 1
68 . 25 GLN CB C 31.476 0.05 1
69 . 25 GLN N N 122.325 0.05 1
70 . 26 LEU H H 9.090 0.02 1
71 . 26 LEU HA H 4.273 0.02 1
72 . 26 LEU CA C 53.547 0.05 1
73 . 26 LEU CB C 46.057 0.05 1
74 . 26 LEU N N 129.067 0.05 1
75 . 27 ARG H H 9.074 0.02 1
76 . 27 ARG HA H 4.695 0.02 1
77 . 27 ARG HB2 H 1.864 0.02 2
78 . 27 ARG CA C 56.314 0.05 1
79 . 27 ARG CB C 30.792 0.05 1
80 . 27 ARG N N 127.801 0.05 1
81 . 28 LEU H H 8.798 0.02 1
82 . 28 LEU HA H 5.311 0.02 1
83 . 28 LEU HB2 H 1.361 0.02 2
84 . 28 LEU HB3 H 1.016 0.02 2
85 . 28 LEU HG H 0.605 0.02 1
86 . 28 LEU HD1 H 0.269 0.02 2
87 . 28 LEU CA C 53.153 0.05 1
88 . 28 LEU CB C 46.688 0.05 1
89 . 28 LEU CG C 27.674 0.05 1
90 . 28 LEU CD1 C 25.104 0.05 2
91 . 28 LEU N N 123.971 0.05 1
92 . 29 ARG H H 8.496 0.02 1
93 . 29 ARG HA H 5.034 0.02 1
94 . 29 ARG HB2 H 1.539 0.02 2
95 . 29 ARG CA C 54.725 0.05 1
96 . 29 ARG CB C 32.367 0.05 1
97 . 29 ARG N N 123.985 0.05 1
98 . 30 LEU H H 9.023 0.02 1
99 . 30 LEU HA H 5.232 0.02 1
100 . 30 LEU HB2 H 1.905 0.02 2
101 . 30 LEU HB3 H 1.624 0.02 2
102 . 30 LEU HG H 0.769 0.02 1
103 . 30 LEU HD2 H 0.716 0.02 2
104 . 30 LEU CA C 54.359 0.05 1
105 . 30 LEU CB C 43.771 0.05 1
106 . 30 LEU CG C 25.310 0.05 1
107 . 30 LEU CD2 C 24.233 0.05 2
108 . 30 LEU N N 129.023 0.05 1
109 . 31 SER H H 9.019 0.02 1
110 . 31 SER HA H 4.208 0.02 1
111 . 31 SER CA C 61.445 0.05 1
112 . 31 SER CB C 62.579 0.05 1
113 . 31 SER N N 120.330 0.05 1
114 . 32 THR H H 6.978 0.02 1
115 . 32 THR HA H 5.622 0.02 1
116 . 32 THR CA C 61.825 0.05 1
117 . 32 THR CB C 68.473 0.05 1
118 . 32 THR N N 111.377 0.05 1
119 . 33 GLY H H 8.168 0.02 1
120 . 33 GLY HA2 H 3.613 0.02 2
121 . 33 GLY HA3 H 4.406 0.02 2
122 . 33 GLY CA C 45.571 0.05 1
123 . 33 GLY N N 111.095 0.05 1
124 . 34 LYS H H 6.864 0.02 1
125 . 34 LYS HA H 4.427 0.02 1
126 . 34 LYS HB2 H 1.598 0.02 2
127 . 34 LYS HB3 H 1.277 0.02 2
128 . 34 LYS HG2 H 1.248 0.02 2
129 . 34 LYS HD2 H 1.409 0.02 2
130 . 34 LYS HE2 H 2.872 0.02 2
131 . 34 LYS HE3 H 2.981 0.02 2
132 . 34 LYS CA C 56.350 0.05 1
133 . 34 LYS CB C 35.064 0.05 1
134 . 34 LYS CE C 42.041 0.05 1
135 . 34 LYS N N 121.803 0.05 1
136 . 35 ASP H H 8.402 0.02 1
137 . 35 ASP HA H 5.421 0.02 1
138 . 35 ASP HB2 H 2.621 0.02 2
139 . 35 ASP HB3 H 2.503 0.02 2
140 . 35 ASP CA C 53.442 0.05 1
141 . 35 ASP CB C 43.108 0.05 1
142 . 35 ASP N N 127.837 0.05 1
143 . 36 LEU H H 8.919 0.02 1
144 . 36 LEU HA H 4.725 0.02 1
145 . 36 LEU HB2 H 1.571 0.02 2
146 . 36 LEU HG H 1.438 0.02 1
147 . 36 LEU HD2 H 0.763 0.02 2
148 . 36 LEU CA C 54.955 0.05 1
149 . 36 LEU CB C 45.384 0.05 1
150 . 36 LEU CG C 26.688 0.05 1
151 . 36 LEU N N 122.510 0.05 1
152 . 37 LYS H H 8.378 0.02 1
153 . 37 LYS HA H 5.069 0.02 1
154 . 37 LYS HB2 H 1.577 0.02 2
155 . 37 LYS HB3 H 1.459 0.02 2
156 . 37 LYS HG2 H 1.118 0.02 2
157 . 37 LYS CA C 55.027 0.05 1
158 . 37 LYS CB C 34.069 0.05 1
159 . 37 LYS N N 123.084 0.05 1
160 . 38 LEU H H 9.192 0.02 1
161 . 38 LEU HA H 4.583 0.02 1
162 . 38 LEU HB2 H 1.823 0.02 2
163 . 38 LEU HB3 H 1.133 0.02 2
164 . 38 LEU HG H 1.519 0.02 1
165 . 38 LEU HD2 H 0.858 0.02 2
166 . 38 LEU CA C 53.200 0.05 1
167 . 38 LEU CB C 46.995 0.05 1
168 . 38 LEU CD2 C 27.140 0.05 2
169 . 38 LEU N N 129.456 0.05 1
170 . 39 VAL H H 8.454 0.02 1
171 . 39 VAL HA H 4.434 0.02 1
172 . 39 VAL HB H 1.927 0.02 1
173 . 39 VAL HG1 H 0.862 0.02 2
174 . 39 VAL CA C 63.500 0.05 1
175 . 39 VAL CB C 30.968 0.05 1
176 . 39 VAL N N 129.546 0.05 1
177 . 40 VAL H H 8.646 0.02 1
178 . 40 VAL HA H 4.494 0.02 1
179 . 40 VAL HB H 2.496 0.02 1
180 . 40 VAL HG1 H 0.229 0.02 2
181 . 40 VAL HG2 H 0.840 0.02 2
182 . 40 VAL CA C 58.348 0.05 1
183 . 40 VAL CB C 33.989 0.05 1
184 . 40 VAL CG1 C 18.114 0.05 2
185 . 40 VAL CG2 C 22.021 0.05 2
186 . 40 VAL N N 123.244 0.05 1
187 . 41 ARG H H 8.063 0.02 1
188 . 41 ARG HA H 4.949 0.02 1
189 . 41 ARG HB2 H 1.580 0.02 2
190 . 41 ARG HB3 H 1.614 0.02 2
191 . 41 ARG HD2 H 2.651 0.02 2
192 . 41 ARG HD3 H 2.791 0.02 2
193 . 41 ARG CA C 53.410 0.05 1
194 . 41 ARG CB C 32.055 0.05 1
195 . 41 ARG N N 119.380 0.05 1
196 . 42 SER H H 8.765 0.02 1
197 . 42 SER HA H 3.608 0.02 1
198 . 42 SER N N 118.251 0.05 1
199 . 43 THR H H 6.751 0.02 1
200 . 43 THR HA H 4.181 0.02 1
201 . 43 THR CA C 60.644 0.05 1
202 . 43 THR CB C 69.095 0.05 1
203 . 43 THR N N 108.747 0.05 1
204 . 44 ASP H H 7.959 0.02 1
205 . 44 ASP HA H 4.473 0.02 1
206 . 44 ASP HB2 H 2.989 0.02 2
207 . 44 ASP CA C 55.947 0.05 1
208 . 44 ASP CB C 41.404 0.05 1
209 . 44 ASP N N 125.627 0.05 1
210 . 45 THR H H 8.148 0.02 1
211 . 45 THR HA H 5.389 0.02 1
212 . 45 THR HB H 4.843 0.02 1
213 . 45 THR HG2 H 1.372 0.02 1
214 . 45 THR CA C 60.328 0.05 1
215 . 45 THR CB C 63.063 0.05 1
216 . 45 THR CG2 C 22.391 0.05 1
217 . 45 THR N N 112.473 0.05 1
218 . 46 VAL H H 8.823 0.02 1
219 . 46 VAL HA H 3.259 0.02 1
220 . 46 VAL HB H 2.332 0.02 1
221 . 46 VAL HG1 H 0.152 0.02 2
222 . 46 VAL HG2 H 0.801 0.02 2
223 . 46 VAL CA C 67.016 0.05 1
224 . 46 VAL CB C 30.838 0.05 1
225 . 46 VAL CG1 C 19.933 0.05 2
226 . 46 VAL CG2 C 24.302 0.05 2
227 . 46 VAL N N 126.356 0.05 1
228 . 47 PHE H H 8.727 0.02 1
229 . 47 PHE HA H 3.712 0.02 1
230 . 47 PHE HB2 H 2.955 0.02 2
231 . 47 PHE HB3 H 2.810 0.02 2
232 . 47 PHE CA C 62.507 0.05 1
233 . 47 PHE CB C 39.423 0.05 1
234 . 47 PHE N N 121.974 0.05 1
235 . 48 HIS H H 7.715 0.02 1
236 . 48 HIS HA H 4.079 0.02 1
237 . 48 HIS HB2 H 3.367 0.02 2
238 . 48 HIS HB3 H 3.258 0.02 2
239 . 48 HIS CA C 60.207 0.05 1
240 . 48 HIS CB C 31.250 0.05 1
241 . 48 HIS N N 119.803 0.05 1
242 . 49 MET H H 8.497 0.02 1
243 . 49 MET HA H 4.258 0.02 1
244 . 49 MET HB2 H 2.832 0.02 2
245 . 49 MET HB3 H 1.904 0.02 2
246 . 49 MET CA C 55.674 0.05 1
247 . 49 MET CB C 33.647 0.05 1
248 . 49 MET N N 122.746 0.05 1
249 . 50 LYS H H 8.441 0.02 1
250 . 50 LYS HA H 4.556 0.02 1
251 . 50 LYS CA C 59.519 0.05 1
252 . 50 LYS CB C 33.867 0.05 1
253 . 50 LYS N N 121.296 0.05 1
254 . 51 ARG H H 7.433 0.02 1
255 . 51 ARG HA H 4.028 0.02 1
256 . 51 ARG CA C 60.126 0.05 1
257 . 51 ARG CB C 29.162 0.05 1
258 . 51 ARG N N 122.739 0.05 1
259 . 52 ARG H H 8.221 0.02 1
260 . 52 ARG HA H 4.221 0.02 1
261 . 52 ARG CA C 60.012 0.05 1
262 . 52 ARG CB C 29.065 0.05 1
263 . 52 ARG N N 123.935 0.05 1
264 . 53 LEU H H 8.662 0.02 1
265 . 53 LEU HA H 4.266 0.02 1
266 . 53 LEU HB2 H 2.462 0.02 2
267 . 53 LEU HB3 H 1.674 0.02 1
268 . 53 LEU HG H 0.966 0.02 1
269 . 53 LEU HD1 H 0.905 0.02 2
270 . 53 LEU CA C 57.948 0.05 1
271 . 53 LEU CB C 40.637 0.05 1
272 . 53 LEU CG C 25.643 0.05 1
273 . 53 LEU N N 124.562 0.05 1
274 . 54 HIS H H 8.384 0.02 1
275 . 54 HIS HA H 3.794 0.02 1
276 . 54 HIS HB2 H 1.841 0.02 2
277 . 54 HIS HB3 H 1.854 0.02 2
278 . 54 HIS N N 124.437 0.05 1
279 . 55 ALA CA C 54.650 0.05 1
280 . 55 ALA CB C 18.187 0.05 1
281 . 56 ALA H H 7.605 0.02 1
282 . 56 ALA HA H 4.303 0.02 1
283 . 56 ALA HB H 1.544 0.02 1
284 . 56 ALA CA C 54.650 0.05 1
285 . 56 ALA CB C 19.963 0.05 1
286 . 56 ALA N N 119.495 0.05 1
287 . 57 GLU H H 8.403 0.02 1
288 . 57 GLU HA H 4.606 0.02 1
289 . 57 GLU HB2 H 1.560 0.02 2
290 . 57 GLU HB3 H 1.577 0.02 2
291 . 57 GLU HG2 H 2.273 0.02 2
292 . 57 GLU HG3 H 2.263 0.02 2
293 . 57 GLU CA C 55.087 0.05 1
294 . 57 GLU CB C 32.624 0.05 1
295 . 57 GLU N N 114.771 0.05 1
296 . 58 GLY H H 8.253 0.02 1
297 . 58 GLY HA2 H 3.723 0.02 2
298 . 58 GLY HA3 H 4.182 0.02 2
299 . 58 GLY CA C 46.215 0.05 1
300 . 58 GLY N N 110.625 0.05 1
301 . 59 VAL H H 6.387 0.02 1
302 . 59 VAL HA H 4.234 0.02 1
303 . 59 VAL HB H 1.136 0.02 1
304 . 59 VAL HG2 H 0.925 0.02 2
305 . 59 VAL CA C 60.493 0.05 1
306 . 59 VAL CB C 32.531 0.05 1
307 . 59 VAL N N 119.190 0.05 1
308 . 60 GLU H H 9.083 0.02 1
309 . 60 GLU HA H 3.556 0.02 1
310 . 60 GLU CA C 55.814 0.05 1
311 . 60 GLU CB C 28.300 0.05 1
312 . 60 GLU N N 132.162 0.05 1
313 . 61 PRO CA C 66.605 0.05 1
314 . 61 PRO CB C 32.088 0.05 1
315 . 62 GLY H H 8.929 0.02 1
316 . 62 GLY CA C 46.310 0.05 1
317 . 62 GLY N N 106.140 0.05 1
318 . 63 SER H H 7.780 0.02 1
319 . 63 SER HA H 4.713 0.02 1
320 . 63 SER HB2 H 4.206 0.02 2
321 . 63 SER HB3 H 3.941 0.02 2
322 . 63 SER CA C 58.149 0.05 1
323 . 63 SER CB C 64.425 0.05 1
324 . 63 SER N N 117.533 0.05 1
325 . 64 GLN H H 7.417 0.02 1
326 . 64 GLN HA H 4.873 0.02 1
327 . 64 GLN HB2 H 2.113 0.02 2
328 . 64 GLN HB3 H 1.753 0.02 2
329 . 64 GLN HG2 H 2.256 0.02 2
330 . 64 GLN HG3 H 2.540 0.02 2
331 . 64 GLN CA C 55.077 0.05 1
332 . 64 GLN CB C 33.074 0.05 1
333 . 64 GLN N N 119.391 0.05 1
334 . 65 ARG H H 8.801 0.02 1
335 . 65 ARG HA H 5.315 0.02 1
336 . 65 ARG HB2 H 1.987 0.02 2
337 . 65 ARG HG2 H 0.953 0.02 2
338 . 65 ARG CA C 55.888 0.05 1
339 . 65 ARG CB C 32.931 0.05 1
340 . 65 ARG N N 123.968 0.05 1
341 . 66 TRP H H 9.076 0.02 1
342 . 66 TRP HA H 5.487 0.02 1
343 . 66 TRP HB2 H 3.157 0.02 2
344 . 66 TRP HB3 H 3.049 0.02 2
345 . 66 TRP CA C 57.525 0.05 1
346 . 66 TRP CB C 31.267 0.05 1
347 . 66 TRP N N 129.533 0.05 1
348 . 67 PHE H H 9.446 0.02 1
349 . 67 PHE HA H 5.368 0.02 1
350 . 67 PHE HB2 H 2.959 0.02 2
351 . 67 PHE HB3 H 2.809 0.02 2
352 . 67 PHE CA C 57.446 0.05 1
353 . 67 PHE CB C 44.613 0.05 1
354 . 67 PHE N N 122.457 0.05 1
355 . 68 PHE H H 9.049 0.02 1
356 . 68 PHE HA H 5.293 0.02 1
357 . 68 PHE HB2 H 3.255 0.02 2
358 . 68 PHE HB3 H 2.981 0.02 2
359 . 68 PHE CA C 56.791 0.05 1
360 . 68 PHE CB C 42.804 0.05 1
361 . 68 PHE N N 121.204 0.05 1
362 . 69 SER H H 8.938 0.02 1
363 . 69 SER HA H 3.791 0.02 1
364 . 69 SER HB2 H 2.980 0.02 1
365 . 69 SER CA C 58.131 0.05 1
366 . 69 SER CB C 62.267 0.05 1
367 . 69 SER N N 128.050 0.05 1
368 . 70 GLY H H 8.883 0.02 1
369 . 70 GLY HA2 H 3.618 0.02 2
370 . 70 GLY HA3 H 4.203 0.02 2
371 . 70 GLY CA C 45.223 0.05 1
372 . 70 GLY N N 106.553 0.05 1
373 . 71 ARG H H 8.054 0.02 1
374 . 71 ARG HA H 5.055 0.02 1
375 . 71 ARG HB2 H 2.001 0.02 2
376 . 71 ARG HB3 H 1.988 0.02 2
377 . 71 ARG HG2 H 1.730 0.02 2
378 . 71 ARG HD2 H 3.265 0.02 2
379 . 71 ARG CA C 53.118 0.05 1
380 . 71 ARG CB C 31.476 0.05 1
381 . 71 ARG N N 124.342 0.05 1
382 . 73 LEU H H 8.199 0.02 1
383 . 73 LEU HA H 4.223 0.02 1
384 . 73 LEU N N 124.735 0.05 1
385 . 74 THR H H 8.249 0.02 1
386 . 74 THR HA H 4.049 0.02 1
387 . 74 THR CA C 60.535 0.05 1
388 . 74 THR CB C 70.203 0.05 1
389 . 74 THR N N 122.746 0.05 1
390 . 75 ASP H H 8.142 0.02 1
391 . 75 ASP HA H 4.282 0.02 1
392 . 75 ASP CA C 57.987 0.05 1
393 . 75 ASP CB C 41.780 0.05 1
394 . 75 ASP N N 119.868 0.05 1
395 . 76 LYS H H 7.928 0.02 1
396 . 76 LYS HA H 4.340 0.02 1
397 . 76 LYS HB2 H 1.937 0.02 2
398 . 76 LYS HB3 H 1.788 0.02 2
399 . 76 LYS HG2 H 1.381 0.02 2
400 . 76 LYS HG3 H 1.528 0.02 2
401 . 76 LYS CA C 56.384 0.05 1
402 . 76 LYS CB C 32.418 0.05 1
403 . 76 LYS N N 115.674 0.05 1
404 . 77 MET H H 7.649 0.02 1
405 . 77 MET HA H 4.173 0.02 1
406 . 77 MET HB2 H 2.062 0.02 2
407 . 77 MET HB3 H 1.841 0.02 2
408 . 77 MET HG2 H 1.393 0.02 2
409 . 77 MET CA C 56.427 0.05 1
410 . 77 MET CB C 32.783 0.05 1
411 . 77 MET N N 122.000 0.05 1
412 . 78 LYS H H 8.731 0.02 1
413 . 78 LYS HA H 4.707 0.02 1
414 . 78 LYS HB2 H 1.612 0.02 2
415 . 78 LYS CA C 55.540 0.05 1
416 . 78 LYS CB C 34.453 0.05 1
417 . 78 LYS N N 123.015 0.05 1
418 . 79 PHE H H 8.943 0.02 1
419 . 79 PHE HA H 3.809 0.02 1
420 . 79 PHE CA C 63.123 0.05 1
421 . 79 PHE CB C 38.707 0.05 1
422 . 79 PHE N N 125.165 0.05 1
423 . 80 GLU H H 8.922 0.02 1
424 . 80 GLU HA H 4.016 0.02 1
425 . 80 GLU CA C 58.710 0.05 1
426 . 80 GLU CB C 29.443 0.05 1
427 . 80 GLU N N 117.664 0.05 1
428 . 81 GLU H H 7.399 0.02 1
429 . 81 GLU HA H 4.221 0.02 1
430 . 81 GLU HB2 H 2.315 0.02 2
431 . 81 GLU HB3 H 2.129 0.02 2
432 . 81 GLU HG2 H 2.474 0.02 2
433 . 81 GLU CA C 56.781 0.05 1
434 . 81 GLU CB C 29.996 0.05 1
435 . 81 GLU N N 118.393 0.05 1
436 . 82 LEU H H 7.413 0.02 1
437 . 82 LEU HA H 3.916 0.02 1
438 . 82 LEU HB2 H 1.587 0.02 2
439 . 82 LEU HB3 H 1.020 0.02 2
440 . 82 LEU HG H 1.856 0.02 1
441 . 82 LEU HD1 H 0.697 0.02 2
442 . 82 LEU HD2 H 0.818 0.02 2
443 . 82 LEU CA C 56.366 0.05 1
444 . 82 LEU CB C 42.020 0.05 1
445 . 82 LEU N N 121.085 0.05 1
446 . 83 LYS H H 7.217 0.02 1
447 . 83 LYS HA H 3.637 0.02 1
448 . 83 LYS HB2 H 1.824 0.02 2
449 . 83 LYS HG2 H 1.242 0.02 2
450 . 83 LYS HD2 H 1.584 0.02 2
451 . 83 LYS HD3 H 1.660 0.02 2
452 . 83 LYS HE2 H 2.980 0.02 2
453 . 83 LYS CA C 56.128 0.05 1
454 . 83 LYS CB C 29.475 0.05 1
455 . 83 LYS N N 115.019 0.05 1
456 . 84 ILE H H 7.713 0.02 1
457 . 84 ILE HA H 3.593 0.02 1
458 . 84 ILE HB H 1.369 0.02 1
459 . 84 ILE HG12 H 0.925 0.02 2
460 . 84 ILE HG13 H -0.124 0.02 2
461 . 84 ILE HG2 H 0.688 0.02 1
462 . 84 ILE HD1 H 0.379 0.02 1
463 . 84 ILE CA C 59.355 0.05 1
464 . 84 ILE CB C 38.177 0.05 1
465 . 84 ILE CG1 C 26.971 0.05 2
466 . 84 ILE CG2 C 16.783 0.05 2
467 . 84 ILE CD1 C 12.794 0.05 1
468 . 84 ILE N N 123.729 0.05 1
469 . 86 LYS CA C 58.844 0.05 1
470 . 86 LYS CB C 32.478 0.05 1
471 . 87 ASP H H 8.710 0.02 1
472 . 87 ASP HA H 4.504 0.02 1
473 . 87 ASP HB2 H 2.843 0.02 2
474 . 87 ASP CA C 55.462 0.05 1
475 . 87 ASP CB C 40.059 0.05 1
476 . 87 ASP N N 119.265 0.05 1
477 . 88 TYR H H 7.997 0.02 1
478 . 88 TYR HA H 4.452 0.02 1
479 . 88 TYR HB2 H 3.137 0.02 2
480 . 88 TYR CA C 58.597 0.05 1
481 . 88 TYR CB C 39.883 0.05 1
482 . 88 TYR N N 124.719 0.05 1
483 . 89 VAL H H 7.822 0.02 1
484 . 89 VAL HA H 4.201 0.02 1
485 . 89 VAL HB H 1.750 0.02 1
486 . 89 VAL HG2 H 0.680 0.02 2
487 . 89 VAL CA C 61.870 0.05 1
488 . 89 VAL CB C 33.100 0.05 1
489 . 89 VAL CG2 C 22.439 0.05 2
490 . 89 VAL N N 123.759 0.05 1
491 . 90 VAL H H 8.683 0.02 1
492 . 90 VAL HA H 4.295 0.02 1
493 . 90 VAL HB H 1.996 0.02 1
494 . 90 VAL HG1 H 0.841 0.02 2
495 . 90 VAL HG2 H 1.130 0.02 2
496 . 90 VAL CA C 63.188 0.05 1
497 . 90 VAL CB C 33.110 0.05 1
498 . 90 VAL N N 131.367 0.05 1
499 . 91 GLN H H 8.382 0.02 1
500 . 91 GLN HA H 4.683 0.02 1
501 . 91 GLN HB2 H 2.076 0.02 2
502 . 91 GLN HG2 H 2.326 0.02 2
503 . 91 GLN CA C 55.195 0.05 1
504 . 91 GLN CB C 29.962 0.05 1
505 . 91 GLN N N 128.301 0.05 1
506 . 92 VAL H H 8.377 0.02 1
507 . 92 VAL HA H 4.667 0.02 1
508 . 92 VAL HB H 1.700 0.02 1
509 . 92 VAL HG1 H -0.373 0.02 2
510 . 92 VAL HG2 H 0.563 0.02 2
511 . 92 VAL CA C 61.368 0.05 1
512 . 92 VAL CB C 33.426 0.05 1
513 . 92 VAL CG1 C 19.362 0.05 2
514 . 92 VAL CG2 C 20.200 0.05 2
515 . 92 VAL N N 125.603 0.05 1
516 . 93 ILE H H 9.704 0.02 1
517 . 93 ILE HA H 4.198 0.02 1
518 . 93 ILE HB H 2.139 0.02 1
519 . 93 ILE HG12 H 1.608 0.02 2
520 . 93 ILE HG13 H 1.378 0.02 2
521 . 93 ILE HG2 H 0.921 0.02 1
522 . 93 ILE HD1 H 0.753 0.02 1
523 . 93 ILE CA C 60.946 0.05 1
524 . 93 ILE CB C 38.078 0.05 1
525 . 93 ILE CG1 C 28.294 0.05 1
526 . 93 ILE CD1 C 12.201 0.05 1
527 . 93 ILE N N 131.238 0.05 1
528 . 94 VAL H H 8.637 0.02 1
529 . 94 VAL HA H 4.871 0.02 1
530 . 94 VAL HB H 2.014 0.02 1
531 . 94 VAL HG1 H 0.936 0.02 2
532 . 94 VAL HG2 H 0.981 0.02 2
533 . 94 VAL CA C 60.891 0.05 1
534 . 94 VAL CB C 32.926 0.05 1
535 . 94 VAL N N 131.475 0.05 1
536 . 95 SER H H 8.823 0.02 1
537 . 95 SER HA H 4.562 0.02 1
538 . 95 SER HB2 H 3.826 0.02 2
539 . 95 SER CA C 60.890 0.05 1
540 . 95 SER CB C 64.172 0.05 1
541 . 95 SER N N 124.893 0.05 1
542 . 96 GLN H H 8.454 0.02 1
543 . 96 GLN HA H 4.542 0.02 1
544 . 96 GLN HB2 H 1.936 0.02 2
545 . 96 GLN HG2 H 2.382 0.02 2
546 . 96 GLN N N 125.054 0.05 1
547 . 98 VAL H H 8.204 0.02 1
548 . 98 VAL HA H 4.030 0.02 1
549 . 98 VAL N N 122.504 0.05 1
550 . 99 GLN H H 8.470 0.02 1
551 . 99 GLN HA H 4.263 0.02 1
552 . 99 GLN N N 126.130 0.05 1
553 . 100 ASN H H 8.487 0.02 1
554 . 100 ASN HA H 4.290 0.02 1
555 . 100 ASN N N 125.410 0.05 1
556 . 102 THR H H 8.275 0.02 1
557 . 102 THR HA H 4.542 0.02 1
558 . 102 THR N N 119.528 0.05 1
stop_
save_