data_18874
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
PHD domain of ING4 N214D mutant
;
_BMRB_accession_number 18874
_BMRB_flat_file_name bmr18874.str
_Entry_type original
_Submission_date 2012-12-04
_Accession_date 2012-12-04
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details
;
NMR Assignment of the 188-249 fragment of the human tumor suppressor ING4 (Uniprot: Q9UNL4)
containing the PHD finger with the mutation N214D detected in cancer cells.
;
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Blanco Francisco J. Sr.
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 330
"15N chemical shifts" 61
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2012-12-13 original author .
stop_
_Original_release_date 2012-12-13
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Functional impact of cancer-associated mutations in the tumor suppressor protein ING4'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 20705953
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Blanco Francisco J. .
2 Palmero Ignacio . .
stop_
_Journal_abbreviation Carinogenesis
_Journal_volume 31
_Journal_issue 11
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 1932
_Page_last 1938
_Year 2010
_Details .
loop_
_Keyword
cancer
ING4
PHD
'tumor supressor'
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'ING4 PHD mutant N214D'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'ING4 PHD mutant N214D' $ING4_PHD_mutant_N214D
'Zn ion, 1' $entity_ZN
'Zn ion, 2' $entity_ZN
stop_
_System_molecular_weight 7447.2
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
loop_
_Biological_function
'Chromatin remodelling'
'Gene regulation'
'Tumor suppression'
stop_
_Database_query_date .
_Details 'PHD domain of human ING4 protein isoform 1 with mutation N214D'
save_
########################
# Monomeric polymers #
########################
save_ING4_PHD_mutant_N214D
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common ING4_PHD_mutant_N214D
_Molecular_mass 7316.4
_Mol_thiol_state 'all free'
loop_
_Biological_function
'Chromatin remodelling'
'Gene regulation'
'Tumor suppression'
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 63
_Mol_residue_sequence
;
MDMPVDPNEPTYCLCHQVSY
GEMIGCDDPDCSIEWFHFAC
VGLTTKPRGKWFCPRCSQER
KKK
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 187 MET 2 188 ASP 3 189 MET 4 190 PRO 5 191 VAL
6 192 ASP 7 193 PRO 8 194 ASN 9 195 GLU 10 196 PRO
11 197 THR 12 198 TYR 13 199 CYS 14 200 LEU 15 201 CYS
16 202 HIS 17 203 GLN 18 204 VAL 19 205 SER 20 206 TYR
21 207 GLY 22 208 GLU 23 209 MET 24 210 ILE 25 211 GLY
26 212 CYS 27 213 ASP 28 214 ASP 29 215 PRO 30 216 ASP
31 217 CYS 32 218 SER 33 219 ILE 34 220 GLU 35 221 TRP
36 222 PHE 37 223 HIS 38 224 PHE 39 225 ALA 40 226 CYS
41 227 VAL 42 228 GLY 43 229 LEU 44 230 THR 45 231 THR
46 232 LYS 47 233 PRO 48 234 ARG 49 235 GLY 50 236 LYS
51 237 TRP 52 238 PHE 53 239 CYS 54 240 PRO 55 241 ARG
56 242 CYS 57 243 SER 58 244 GLN 59 245 GLU 60 246 ARG
61 247 LYS 62 248 LYS 63 249 LYS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-02-04
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
PDB 2K1J "Plan Homeodomain Finger Of Tumour Supressor Ing4" 100.00 63 98.41 100.00 9.98e-39
PDB 2M1R "Phd Domain Of Ing4 N214d Mutant" 100.00 63 100.00 100.00 3.63e-39
PDB 2PNX "The Phd Finger Of Ing4 In Complex With An H3k4me3 Histone Peptide" 84.13 55 98.11 100.00 3.05e-31
PDB 2VNF "Molecular Basis Of Histone H3k4me3 Recognition By Ing4" 95.24 60 98.33 100.00 1.08e-36
stop_
save_
#############
# Ligands #
#############
save_ZN
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common "entity_ZN (ZINC ION)"
_BMRB_code ZN
_PDB_code ZN
_Molecular_mass 65.409
_Mol_charge 2
_Mol_paramagnetic .
_Mol_aromatic no
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
ZN ZN ZN . 2 . ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Variant
$ING4_PHD_mutant_N214D Human 9606 Eukaryota Metazoa Homo sapiens 'isoform 1'
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Variant
_Vector_name
$ING4_PHD_mutant_N214D 'recombinant technology' . Escherichia coli K12 BL21(DE3) pET11d
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '0.5 mL of protein sample in 5mm NMR tube at 25 C'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$ING4_PHD_mutant_N214D 0.5 mM '[U-100% 15N]'
DSS 30 uM 'natural abundance'
DTT 1 mM 'natural abundance'
'sodium phosphate' 20 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_xwinnmr
_Saveframe_category software
_Name xwinnmr
_Version .
loop_
_Vendor
_Address
_Electronic_address
Bruker . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_NMRDraw
_Saveframe_category software
_Name NMRDraw
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_NMRView
_Saveframe_category software
_Name NMRView
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Johnson, One Moon Scientific' . .
stop_
loop_
_Task
'chemical shift assignment'
'data analysis'
'peak picking'
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_AMBER
_Saveframe_category software
_Name AMBER
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details 'Cryoprobe triple resonance Z-gradient probe'
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 700
_Details 'Triple resonance XYZ gradient probe'
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-15N_TOCSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N TOCSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_TOCSY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 70 0.07 mM
pH 6.5 0.1 pH
pressure 1 . atm
temperature 298 0.1 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-1H NOESY'
'3D 1H-15N NOESY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name 'ING4 PHD mutant N214D'
_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
1 187 1 MET HA H 4.401 0.01 1
2 188 2 ASP H H 8.465 0.01 1
3 188 2 ASP HA H 4.562 0.01 1
4 188 2 ASP N N 121.094 0.1 1
5 189 3 MET H H 8.106 0.01 1
6 189 3 MET HA H 4.805 0.01 1
7 189 3 MET HB2 H 1.931 0.01 2
8 189 3 MET HB3 H 2.033 0.01 2
9 189 3 MET N N 121.456 0.1 1
10 190 4 PRO HA H 4.455 0.01 1
11 191 5 VAL H H 8.230 0.01 1
12 191 5 VAL HA H 4.054 0.01 1
13 191 5 VAL HB H 2.008 0.01 1
14 191 5 VAL HG1 H 0.910 0.01 2
15 191 5 VAL HG2 H 0.942 0.01 2
16 191 5 VAL N N 120.697 0.1 1
17 192 6 ASP H H 8.558 0.01 1
18 192 6 ASP HA H 4.888 0.01 1
19 192 6 ASP HB2 H 2.584 0.01 2
20 192 6 ASP HB3 H 2.829 0.01 2
21 192 6 ASP N N 126.224 0.1 1
22 193 7 PRO HA H 4.411 0.01 1
23 193 7 PRO HB2 H 2.285 0.01 2
24 193 7 PRO HG2 H 1.964 0.01 2
25 193 7 PRO HG3 H 2.027 0.01 2
26 193 7 PRO HD2 H 3.880 0.01 2
27 194 8 ASN H H 8.563 0.01 1
28 194 8 ASN HA H 4.689 0.01 1
29 194 8 ASN HB2 H 2.724 0.01 2
30 194 8 ASN HB3 H 2.827 0.01 2
31 194 8 ASN HD21 H 6.937 0.01 2
32 194 8 ASN HD22 H 7.814 0.01 2
33 194 8 ASN N N 117.534 0.1 1
34 194 8 ASN ND2 N 114.363 0.1 1
35 195 9 GLU H H 7.830 0.01 1
36 195 9 GLU HA H 4.549 0.01 1
37 195 9 GLU HB2 H 1.967 0.01 2
38 195 9 GLU HB3 H 2.020 0.01 2
39 195 9 GLU HG2 H 2.337 0.01 2
40 195 9 GLU N N 122.694 0.1 1
41 196 10 PRO HA H 4.295 0.01 1
42 196 10 PRO HB2 H 1.577 0.01 2
43 196 10 PRO HB3 H 2.095 0.01 2
44 196 10 PRO HG2 H 1.983 0.01 2
45 196 10 PRO HG3 H 2.048 0.01 2
46 196 10 PRO HD2 H 3.686 0.01 2
47 196 10 PRO HD3 H 3.820 0.01 2
48 197 11 THR H H 7.531 0.01 1
49 197 11 THR HA H 4.136 0.01 1
50 197 11 THR HB H 3.677 0.01 1
51 197 11 THR HG2 H 1.015 0.01 1
52 197 11 THR N N 109.132 0.1 1
53 198 12 TYR H H 8.296 0.01 1
54 198 12 TYR HA H 5.110 0.01 1
55 198 12 TYR HB2 H 2.010 0.01 2
56 198 12 TYR HB3 H 3.112 0.01 2
57 198 12 TYR HD2 H 7.097 0.01 3
58 198 12 TYR HE2 H 6.794 0.01 3
59 198 12 TYR N N 118.240 0.1 1
60 199 13 CYS H H 7.166 0.01 1
61 199 13 CYS HA H 3.701 0.01 1
62 199 13 CYS HB2 H 2.375 0.01 2
63 199 13 CYS HB3 H 4.681 0.01 2
64 199 13 CYS N N 115.596 0.1 1
65 200 14 LEU H H 9.896 0.01 1
66 200 14 LEU HA H 4.292 0.01 1
67 200 14 LEU HB2 H 1.873 0.01 2
68 200 14 LEU HB3 H 2.005 0.01 2
69 200 14 LEU HG H 2.200 0.01 1
70 200 14 LEU HD1 H 1.169 0.01 2
71 200 14 LEU HD2 H 1.150 0.01 2
72 200 14 LEU N N 126.702 0.1 1
73 201 15 CYS H H 7.598 0.01 1
74 201 15 CYS HA H 4.604 0.01 1
75 201 15 CYS HB2 H 3.149 0.01 2
76 201 15 CYS HB3 H 3.306 0.01 2
77 201 15 CYS N N 114.446 0.1 1
78 202 16 HIS H H 7.657 0.01 1
79 202 16 HIS HA H 4.387 0.01 1
80 202 16 HIS HB2 H 3.283 0.01 2
81 202 16 HIS HB3 H 3.558 0.01 2
82 202 16 HIS HD2 H 7.194 0.01 1
83 202 16 HIS N N 119.739 0.1 1
84 203 17 GLN H H 8.090 0.01 1
85 203 17 GLN HA H 5.071 0.01 1
86 203 17 GLN HB2 H 2.345 0.01 2
87 203 17 GLN HG2 H 2.521 0.01 2
88 203 17 GLN HG3 H 2.622 0.01 2
89 203 17 GLN HE21 H 6.878 0.01 2
90 203 17 GLN HE22 H 7.528 0.01 2
91 203 17 GLN N N 117.183 0.1 1
92 203 17 GLN NE2 N 113.263 0.1 1
93 204 18 VAL H H 8.196 0.01 1
94 204 18 VAL HA H 4.560 0.01 1
95 204 18 VAL HB H 2.593 0.01 1
96 204 18 VAL HG1 H 1.025 0.01 2
97 204 18 VAL HG2 H 1.068 0.01 2
98 204 18 VAL N N 113.523 0.1 1
99 205 19 SER H H 8.887 0.01 1
100 205 19 SER HA H 4.047 0.01 1
101 205 19 SER HB2 H 3.658 0.01 2
102 205 19 SER N N 115.303 0.1 1
103 206 20 TYR H H 7.356 0.01 1
104 206 20 TYR HA H 4.622 0.01 1
105 206 20 TYR HB2 H 2.939 0.01 2
106 206 20 TYR HB3 H 3.199 0.01 2
107 206 20 TYR HD1 H 6.911 0.01 3
108 206 20 TYR HE1 H 6.443 0.01 3
109 206 20 TYR HH H 7.415 0.01 1
110 206 20 TYR N N 120.147 0.1 1
111 207 21 GLY H H 8.692 0.01 1
112 207 21 GLY HA2 H 3.770 0.01 2
113 207 21 GLY HA3 H 3.862 0.01 2
114 207 21 GLY N N 109.111 0.1 1
115 208 22 GLU H H 8.252 0.01 1
116 208 22 GLU HA H 3.980 0.01 1
117 208 22 GLU HB2 H 0.411 0.01 2
118 208 22 GLU HB3 H 0.876 0.01 2
119 208 22 GLU HG2 H 1.743 0.01 2
120 208 22 GLU HG3 H 1.874 0.01 2
121 208 22 GLU N N 122.297 0.1 1
122 209 23 MET H H 8.310 0.01 1
123 209 23 MET HA H 5.490 0.01 1
124 209 23 MET HB2 H 1.617 0.01 2
125 209 23 MET HB3 H 1.730 0.01 2
126 209 23 MET HG2 H 2.094 0.01 2
127 209 23 MET HG3 H 2.204 0.01 2
128 209 23 MET N N 124.117 0.1 1
129 210 24 ILE H H 9.680 0.01 1
130 210 24 ILE HA H 4.767 0.01 1
131 210 24 ILE HB H 1.349 0.01 1
132 210 24 ILE HG12 H 0.532 0.01 2
133 210 24 ILE HG13 H 1.231 0.01 2
134 210 24 ILE HG2 H -0.052 0.01 1
135 210 24 ILE HD1 H 0.244 0.01 1
136 210 24 ILE N N 121.993 0.1 1
137 211 25 GLY H H 8.309 0.01 1
138 211 25 GLY HA2 H 2.612 0.01 2
139 211 25 GLY HA3 H 4.813 0.01 2
140 211 25 GLY N N 116.320 0.1 1
141 212 26 CYS H H 8.622 0.01 1
142 212 26 CYS HA H 4.597 0.01 1
143 212 26 CYS HB2 H 3.090 0.01 2
144 212 26 CYS HB3 H 3.253 0.01 2
145 212 26 CYS N N 126.284 0.1 1
146 213 27 ASP H H 9.024 0.01 1
147 213 27 ASP HA H 4.736 0.01 1
148 213 27 ASP HB2 H 1.819 0.01 2
149 213 27 ASP HB3 H 2.555 0.01 2
150 213 27 ASP N N 127.489 0.1 1
151 214 28 ASP H H 9.164 0.01 1
152 214 28 ASP HA H 5.004 0.01 1
153 214 28 ASP HB2 H 2.476 0.01 2
154 214 28 ASP HB3 H 4.013 0.01 2
155 214 28 ASP N N 128.012 0.1 1
156 215 29 PRO HA H 4.427 0.01 1
157 215 29 PRO HB2 H 2.342 0.01 2
158 215 29 PRO HB3 H 2.463 0.01 2
159 215 29 PRO HG2 H 1.953 0.01 2
160 215 29 PRO HG3 H 2.045 0.01 2
161 215 29 PRO HD2 H 3.842 0.01 2
162 215 29 PRO HD3 H 4.040 0.01 2
163 216 30 ASP H H 9.002 0.01 1
164 216 30 ASP HA H 4.824 0.01 1
165 216 30 ASP HB2 H 2.409 0.01 2
166 216 30 ASP HB3 H 2.828 0.01 2
167 216 30 ASP N N 118.234 0.1 1
168 217 31 CYS H H 7.692 0.01 1
169 217 31 CYS HA H 3.687 0.01 1
170 217 31 CYS HB2 H 2.825 0.01 2
171 217 31 CYS HB3 H 3.478 0.01 2
172 217 31 CYS N N 124.858 0.1 1
173 218 32 SER H H 8.522 0.01 1
174 218 32 SER HA H 4.471 0.01 1
175 218 32 SER HB2 H 3.964 0.01 2
176 218 32 SER HB3 H 4.037 0.01 2
177 218 32 SER N N 122.698 0.1 1
178 219 33 ILE H H 8.481 0.01 1
179 219 33 ILE HA H 4.137 0.01 1
180 219 33 ILE HB H 1.755 0.01 1
181 219 33 ILE HG12 H 1.056 0.01 2
182 219 33 ILE HG13 H 1.655 0.01 2
183 219 33 ILE HG2 H 0.253 0.01 1
184 219 33 ILE HD1 H 0.920 0.01 1
185 219 33 ILE N N 126.301 0.1 1
186 220 34 GLU H H 9.427 0.01 1
187 220 34 GLU HA H 3.794 0.01 1
188 220 34 GLU HB2 H 1.687 0.01 2
189 220 34 GLU HB3 H 1.905 0.01 2
190 220 34 GLU HG2 H 2.002 0.01 2
191 220 34 GLU HG3 H 2.377 0.01 2
192 220 34 GLU N N 120.340 0.1 1
193 221 35 TRP H H 8.015 0.01 1
194 221 35 TRP HA H 5.347 0.01 1
195 221 35 TRP HB2 H 2.512 0.01 2
196 221 35 TRP HB3 H 2.656 0.01 2
197 221 35 TRP HD1 H 6.975 0.01 1
198 221 35 TRP HE1 H 9.937 0.01 1
199 221 35 TRP HE3 H 7.028 0.01 1
200 221 35 TRP HZ2 H 7.414 0.01 1
201 221 35 TRP HZ3 H 6.868 0.01 1
202 221 35 TRP HH2 H 7.149 0.01 1
203 221 35 TRP N N 120.904 0.1 1
204 221 35 TRP NE1 N 128.677 0.01 1
205 222 36 PHE H H 9.238 0.01 1
206 222 36 PHE HA H 4.887 0.01 1
207 222 36 PHE HB2 H 2.798 0.01 2
208 222 36 PHE HB3 H 3.219 0.01 2
209 222 36 PHE HD1 H 7.662 0.01 3
210 222 36 PHE HE1 H 7.303 0.01 3
211 222 36 PHE HZ H 7.924 0.01 1
212 222 36 PHE N N 117.478 0.1 1
213 223 37 HIS H H 9.446 0.01 1
214 223 37 HIS HA H 4.982 0.01 1
215 223 37 HIS HB2 H 3.655 0.01 2
216 223 37 HIS HB3 H 4.021 0.01 2
217 223 37 HIS HD2 H 6.856 0.01 1
218 223 37 HIS N N 122.612 0.1 1
219 224 38 PHE H H 8.443 0.01 1
220 224 38 PHE HA H 3.940 0.01 1
221 224 38 PHE HB2 H 3.105 0.01 2
222 224 38 PHE HB3 H 3.338 0.01 2
223 224 38 PHE HD1 H 6.640 0.01 3
224 224 38 PHE HE1 H 6.878 0.01 3
225 224 38 PHE N N 124.244 0.1 1
226 225 39 ALA H H 9.091 0.01 1
227 225 39 ALA HA H 4.315 0.01 1
228 225 39 ALA HB H 1.611 0.01 1
229 225 39 ALA N N 116.489 0.1 1
230 226 40 CYS H H 7.378 0.01 1
231 226 40 CYS HA H 4.255 0.01 1
232 226 40 CYS HB2 H 3.269 0.01 2
233 226 40 CYS HB3 H 3.384 0.01 2
234 226 40 CYS N N 117.107 0.1 1
235 227 41 VAL H H 7.368 0.01 1
236 227 41 VAL HA H 4.726 0.01 1
237 227 41 VAL HB H 2.773 0.01 1
238 227 41 VAL HG1 H 0.808 0.01 2
239 227 41 VAL HG2 H 0.998 0.01 2
240 227 41 VAL N N 106.783 0.1 1
241 228 42 GLY H H 7.562 0.01 1
242 228 42 GLY HA2 H 3.878 0.01 2
243 228 42 GLY HA3 H 4.012 0.01 2
244 228 42 GLY N N 108.958 0.1 1
245 229 43 LEU H H 7.843 0.01 1
246 229 43 LEU HA H 4.535 0.01 1
247 229 43 LEU HB2 H 0.509 0.01 2
248 229 43 LEU HB3 H 0.867 0.01 2
249 229 43 LEU HG H 1.215 0.01 1
250 229 43 LEU HD1 H -0.339 0.01 2
251 229 43 LEU HD2 H 0.610 0.01 2
252 229 43 LEU N N 119.703 0.1 1
253 230 44 THR H H 8.807 0.01 1
254 230 44 THR HA H 4.448 0.01 1
255 230 44 THR HB H 4.284 0.01 1
256 230 44 THR HG2 H 1.190 0.01 1
257 230 44 THR N N 110.996 0.1 1
258 231 45 THR H H 7.451 0.01 1
259 231 45 THR HA H 4.560 0.01 1
260 231 45 THR HB H 4.049 0.01 1
261 231 45 THR HG2 H 1.107 0.01 1
262 231 45 THR N N 115.038 0.1 1
263 232 46 LYS H H 8.689 0.01 1
264 232 46 LYS HA H 4.010 0.01 1
265 232 46 LYS HB2 H 1.864 0.01 2
266 232 46 LYS HB3 H 1.919 0.01 2
267 232 46 LYS HG2 H 1.457 0.01 2
268 232 46 LYS HG3 H 1.643 0.01 2
269 232 46 LYS HZ H 6.892 0.01 4
270 232 46 LYS HZ H 7.610 0.01 4
271 232 46 LYS N N 126.250 0.1 1
272 233 47 PRO HA H 4.403 0.01 1
273 233 47 PRO HB2 H 1.928 0.01 2
274 233 47 PRO HB3 H 2.306 0.01 2
275 233 47 PRO HG2 H 1.735 0.01 2
276 233 47 PRO HG3 H 1.810 0.01 2
277 233 47 PRO HD2 H 3.349 0.01 2
278 233 47 PRO HD3 H 3.548 0.01 2
279 234 48 ARG H H 8.578 0.01 1
280 234 48 ARG HA H 4.326 0.01 1
281 234 48 ARG HB2 H 1.746 0.01 2
282 234 48 ARG HB3 H 1.858 0.01 2
283 234 48 ARG HG2 H 1.650 0.01 2
284 234 48 ARG HG3 H 1.743 0.01 2
285 234 48 ARG HD2 H 3.216 0.01 2
286 234 48 ARG N N 121.325 0.1 1
287 235 49 GLY H H 8.095 0.01 1
288 235 49 GLY HA2 H 3.943 0.01 2
289 235 49 GLY HA3 H 4.033 0.01 2
290 235 49 GLY N N 110.765 0.1 1
291 236 50 LYS H H 8.172 0.01 1
292 236 50 LYS HA H 4.254 0.01 1
293 236 50 LYS HB2 H 1.651 0.01 2
294 236 50 LYS HG2 H 1.293 0.01 2
295 236 50 LYS HD2 H 1.532 0.01 2
296 236 50 LYS HE2 H 3.009 0.01 2
297 236 50 LYS HZ H 6.989 0.01 4
298 236 50 LYS HZ H 7.116 0.01 4
299 236 50 LYS N N 120.198 0.1 1
300 237 51 TRP H H 9.523 0.01 1
301 237 51 TRP HA H 4.299 0.01 1
302 237 51 TRP HB2 H 2.678 0.01 2
303 237 51 TRP HB3 H 3.164 0.01 2
304 237 51 TRP HD1 H 7.175 0.01 1
305 237 51 TRP HE1 H 9.912 0.01 1
306 237 51 TRP HE3 H 7.427 0.01 1
307 237 51 TRP HZ2 H 6.918 0.01 1
308 237 51 TRP HZ3 H 6.375 0.01 1
309 237 51 TRP HH2 H 5.827 0.01 1
310 237 51 TRP N N 126.104 0.1 1
311 237 51 TRP NE1 N 128.570 0.01 1
312 238 52 PHE H H 6.855 0.01 1
313 238 52 PHE HA H 5.103 0.01 1
314 238 52 PHE HB2 H 2.279 0.01 2
315 238 52 PHE HB3 H 2.463 0.01 2
316 238 52 PHE HD1 H 7.018 0.01 3
317 238 52 PHE N N 123.597 0.1 1
318 239 53 CYS H H 9.029 0.01 1
319 239 53 CYS HA H 3.570 0.01 1
320 239 53 CYS HB2 H 1.929 0.01 2
321 239 53 CYS HB3 H 2.290 0.01 2
322 239 53 CYS N N 126.429 0.1 1
323 240 54 PRO HA H 4.133 0.01 1
324 240 54 PRO HB2 H 1.904 0.01 2
325 240 54 PRO HB3 H 2.443 0.01 2
326 240 54 PRO HG2 H 2.102 0.01 2
327 240 54 PRO HG3 H 2.151 0.01 2
328 240 54 PRO HD2 H 3.362 0.01 2
329 240 54 PRO HD3 H 3.522 0.01 2
330 241 55 ARG H H 8.162 0.01 1
331 241 55 ARG HA H 4.195 0.01 1
332 241 55 ARG HB2 H 2.043 0.01 2
333 241 55 ARG HG2 H 1.670 0.01 2
334 241 55 ARG HG3 H 1.748 0.01 2
335 241 55 ARG HD2 H 3.260 0.01 2
336 241 55 ARG N N 118.376 0.1 1
337 242 56 CYS H H 8.895 0.01 1
338 242 56 CYS HA H 3.853 0.01 1
339 242 56 CYS HB2 H 2.632 0.01 2
340 242 56 CYS HB3 H 3.026 0.01 2
341 242 56 CYS N N 125.969 0.1 1
342 243 57 SER H H 8.523 0.01 1
343 243 57 SER HA H 3.838 0.01 1
344 243 57 SER HB2 H 3.628 0.01 2
345 243 57 SER HB3 H 3.771 0.01 2
346 243 57 SER N N 113.360 0.1 1
347 244 58 GLN H H 7.319 0.01 1
348 244 58 GLN HA H 4.094 0.01 1
349 244 58 GLN HB2 H 2.111 0.01 2
350 244 58 GLN HB3 H 2.135 0.01 2
351 244 58 GLN HG2 H 2.396 0.01 2
352 244 58 GLN HG3 H 2.419 0.01 2
353 244 58 GLN HE21 H 6.861 0.01 2
354 244 58 GLN HE22 H 7.483 0.01 2
355 244 58 GLN N N 119.601 0.1 1
356 244 58 GLN NE2 N 112.357 0.1 1
357 245 59 GLU H H 7.938 0.01 1
358 245 59 GLU HA H 4.080 0.01 1
359 245 59 GLU HB2 H 1.939 0.01 2
360 245 59 GLU HB3 H 2.028 0.01 2
361 245 59 GLU HG2 H 2.259 0.01 2
362 245 59 GLU HG3 H 2.297 0.01 2
363 245 59 GLU N N 119.379 0.1 1
364 246 60 ARG H H 7.893 0.01 1
365 246 60 ARG HA H 4.120 0.01 1
366 246 60 ARG HB2 H 1.569 0.01 2
367 246 60 ARG HB3 H 1.745 0.01 2
368 246 60 ARG HG2 H 1.481 0.01 2
369 246 60 ARG HD2 H 2.676 0.01 2
370 246 60 ARG HD3 H 2.775 0.01 2
371 246 60 ARG N N 118.890 0.1 1
372 247 61 LYS H H 7.684 0.01 1
373 247 61 LYS HA H 4.196 0.01 1
374 247 61 LYS HB2 H 1.743 0.01 2
375 247 61 LYS HB3 H 1.822 0.01 2
376 247 61 LYS HG2 H 1.379 0.01 2
377 247 61 LYS HG3 H 1.451 0.01 2
378 247 61 LYS N N 120.108 0.1 1
379 248 62 LYS H H 7.946 0.01 1
380 248 62 LYS HA H 4.252 0.01 1
381 248 62 LYS HB2 H 1.723 0.01 2
382 248 62 LYS HB3 H 1.833 0.01 2
383 248 62 LYS HG2 H 1.396 0.01 2
384 248 62 LYS HD2 H 1.637 0.01 2
385 248 62 LYS N N 121.859 0.1 1
386 249 63 LYS H H 7.772 0.01 1
387 249 63 LYS HA H 4.123 0.01 1
388 249 63 LYS HB2 H 1.686 0.01 2
389 249 63 LYS HB3 H 1.801 0.01 2
390 249 63 LYS HG2 H 1.372 0.01 2
391 249 63 LYS N N 127.541 0.1 1
stop_
save_