data_50333
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Backbone relaxation rates for the solute binding protein PiuA bound to Ga(III) 4-LICAM
;
_BMRB_accession_number 50333
_BMRB_flat_file_name bmr50333.str
_Entry_type original
_Submission_date 2020-06-19
_Accession_date 2020-06-19
_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 Edmonds Katherine A. .
2 Zhang Yifan . .
3 Wu Hongwei . .
4 Giedroc David P. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
heteronucl_NOE 1
T1_relaxation 1
T2_relaxation 1
stop_
loop_
_Data_type
_Data_type_count
"T1 relaxation values" 251
"T2 relaxation values" 251
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2020-08-25 original BMRB .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
28056 'Backbone assignments of the apo form of the solute binding protein PiuA'
28057 'Backbone assignments of the solute binding protein PiuA bound to Ga(III) 4-LICAM'
50332 'Backbone relaxation rates for apo form of the solute binding protein PiuA'
stop_
_Original_release_date 2020-06-19
save_
#############################
# Citation for this entry #
#############################
save_citations_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
The pneumococcal iron uptake protein A (PiuA) specifically recognizes tetradentate FeIII bis- and mono-catechol complexes
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 32795535
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Zhang Yifan . .
2 Edmonds Katherine A. .
3 Raines Daniel J. .
4 Murphy Brennan A. .
5 Wu Hongwei . .
6 Guo Chuchu . .
7 Nolan Elizabeth M. .
8 VanNieuwenhze Michael S. .
9 Duhme-Klair Anne- K. .
10 Giedroc David P. .
stop_
_Journal_abbreviation 'J. Mol. Biol.'
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year 2020
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly_1
_Saveframe_category molecular_system
_Mol_system_name 'Ga(III) 4-LICAM PiuA'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
PiuA $entity_1
Ga(III) $entity_GA
4-LICAM $entity_LCM
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
loop_
_Biological_function
'iron uptake'
'solute binding for ABC transporter'
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common entity_1
_Molecular_mass .
_Mol_thiol_state 'not present'
loop_
_Biological_function
'Substrate binding protein of ABC transporter'
'iron uptake'
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 288
_Mol_residue_sequence
;
SHMSAPTEITIKSSLDEVKL
SKVPEKIVTFDLGAADTIRA
LGFEKNIVGMPTKTVPTYLK
DLVGTVKNVGSMKEPDLEAI
AALEPDLIIASPRTQKFVDK
FKEIAPTVLFQASKDDYWTS
TKANIESLASAFGETSTQKA
KEELAKLDKSIQEVATKNES
SDKKALAILLNEGKMAAFGA
KSRFSFLYQTLKFKPTDTKF
EDSRHGQEVSFESVKEINPD
ILFVINRTLAIGGDNSSNDG
VLENALIAETPAAKNGKIIQ
LTPDLWYLSGGGLESTKLMI
EDIQKALK
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 SER 2 2 HIS 3 3 MET 4 37 SER 5 38 ALA
6 39 PRO 7 40 THR 8 41 GLU 9 42 ILE 10 43 THR
11 44 ILE 12 45 LYS 13 46 SER 14 47 SER 15 48 LEU
16 49 ASP 17 50 GLU 18 51 VAL 19 52 LYS 20 53 LEU
21 54 SER 22 55 LYS 23 56 VAL 24 57 PRO 25 58 GLU
26 59 LYS 27 60 ILE 28 61 VAL 29 62 THR 30 63 PHE
31 64 ASP 32 65 LEU 33 66 GLY 34 67 ALA 35 68 ALA
36 69 ASP 37 70 THR 38 71 ILE 39 72 ARG 40 73 ALA
41 74 LEU 42 75 GLY 43 76 PHE 44 77 GLU 45 78 LYS
46 79 ASN 47 80 ILE 48 81 VAL 49 82 GLY 50 83 MET
51 84 PRO 52 85 THR 53 86 LYS 54 87 THR 55 88 VAL
56 89 PRO 57 90 THR 58 91 TYR 59 92 LEU 60 93 LYS
61 94 ASP 62 95 LEU 63 96 VAL 64 97 GLY 65 98 THR
66 99 VAL 67 100 LYS 68 101 ASN 69 102 VAL 70 103 GLY
71 104 SER 72 105 MET 73 106 LYS 74 107 GLU 75 108 PRO
76 109 ASP 77 110 LEU 78 111 GLU 79 112 ALA 80 113 ILE
81 114 ALA 82 115 ALA 83 116 LEU 84 117 GLU 85 118 PRO
86 119 ASP 87 120 LEU 88 121 ILE 89 122 ILE 90 123 ALA
91 124 SER 92 125 PRO 93 126 ARG 94 127 THR 95 128 GLN
96 129 LYS 97 130 PHE 98 131 VAL 99 132 ASP 100 133 LYS
101 134 PHE 102 135 LYS 103 136 GLU 104 137 ILE 105 138 ALA
106 139 PRO 107 140 THR 108 141 VAL 109 142 LEU 110 143 PHE
111 144 GLN 112 145 ALA 113 146 SER 114 147 LYS 115 148 ASP
116 149 ASP 117 150 TYR 118 151 TRP 119 152 THR 120 153 SER
121 154 THR 122 155 LYS 123 156 ALA 124 157 ASN 125 158 ILE
126 159 GLU 127 160 SER 128 161 LEU 129 162 ALA 130 163 SER
131 164 ALA 132 165 PHE 133 166 GLY 134 167 GLU 135 168 THR
136 169 SER 137 170 THR 138 171 GLN 139 172 LYS 140 173 ALA
141 174 LYS 142 175 GLU 143 176 GLU 144 177 LEU 145 178 ALA
146 179 LYS 147 180 LEU 148 181 ASP 149 182 LYS 150 183 SER
151 184 ILE 152 185 GLN 153 186 GLU 154 187 VAL 155 188 ALA
156 189 THR 157 190 LYS 158 191 ASN 159 192 GLU 160 193 SER
161 194 SER 162 195 ASP 163 196 LYS 164 197 LYS 165 198 ALA
166 199 LEU 167 200 ALA 168 201 ILE 169 202 LEU 170 203 LEU
171 204 ASN 172 205 GLU 173 206 GLY 174 207 LYS 175 208 MET
176 209 ALA 177 210 ALA 178 211 PHE 179 212 GLY 180 213 ALA
181 214 LYS 182 215 SER 183 216 ARG 184 217 PHE 185 218 SER
186 219 PHE 187 220 LEU 188 221 TYR 189 222 GLN 190 223 THR
191 224 LEU 192 225 LYS 193 226 PHE 194 227 LYS 195 228 PRO
196 229 THR 197 230 ASP 198 231 THR 199 232 LYS 200 233 PHE
201 234 GLU 202 235 ASP 203 236 SER 204 237 ARG 205 238 HIS
206 239 GLY 207 240 GLN 208 241 GLU 209 242 VAL 210 243 SER
211 244 PHE 212 245 GLU 213 246 SER 214 247 VAL 215 248 LYS
216 249 GLU 217 250 ILE 218 251 ASN 219 252 PRO 220 253 ASP
221 254 ILE 222 255 LEU 223 256 PHE 224 257 VAL 225 258 ILE
226 259 ASN 227 260 ARG 228 261 THR 229 262 LEU 230 263 ALA
231 264 ILE 232 265 GLY 233 266 GLY 234 267 ASP 235 268 ASN
236 269 SER 237 270 SER 238 271 ASN 239 272 ASP 240 273 GLY
241 274 VAL 242 275 LEU 243 276 GLU 244 277 ASN 245 278 ALA
246 279 LEU 247 280 ILE 248 281 ALA 249 282 GLU 250 283 THR
251 284 PRO 252 285 ALA 253 286 ALA 254 287 LYS 255 288 ASN
256 289 GLY 257 290 LYS 258 291 ILE 259 292 ILE 260 293 GLN
261 294 LEU 262 295 THR 263 296 PRO 264 297 ASP 265 298 LEU
266 299 TRP 267 300 TYR 268 301 LEU 269 302 SER 270 303 GLY
271 304 GLY 272 305 GLY 273 306 LEU 274 307 GLU 275 308 SER
276 309 THR 277 310 LYS 278 311 LEU 279 312 MET 280 313 ILE
281 314 GLU 282 315 ASP 283 316 ILE 284 317 GLN 285 318 LYS
286 319 ALA 287 320 LEU 288 321 LYS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
#############
# Ligands #
#############
save_GA
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common "entity_GA (GALLIUM (III) ION)"
_BMRB_code GA
_PDB_code GA
_Molecular_mass 69.723
_Mol_charge 3
_Mol_paramagnetic .
_Mol_aromatic no
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
GA GA GA . 3 . ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
save_LCM
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common "entity_LCM (N,N'-butane-1,4-diylbis(2,3-dihydroxybenzamide))"
_BMRB_code LCM
_PDB_code LCM
_Molecular_mass 360.361
_Mol_charge 0
_Mol_paramagnetic .
_Mol_aromatic yes
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C1 C1 C . 0 . ?
C2 C2 C . 0 . ?
C3 C3 C . 0 . ?
C4 C4 C . 0 . ?
C5 C5 C . 0 . ?
C6 C6 C . 0 . ?
C7 C7 C . 0 . ?
N8 N8 N . 0 . ?
O9 O9 O . 0 . ?
C10 C10 C . 0 . ?
C11 C11 C . 0 . ?
C12 C12 C . 0 . ?
C13 C13 C . 0 . ?
N14 N14 N . 0 . ?
C15 C15 C . 0 . ?
C16 C16 C . 0 . ?
O17 O17 O . 0 . ?
C18 C18 C . 0 . ?
C19 C19 C . 0 . ?
C20 C20 C . 0 . ?
C21 C21 C . 0 . ?
C22 C22 C . 0 . ?
O23 O23 O . 0 . ?
O24 O24 O . 0 . ?
O25 O25 O . 0 . ?
O26 O26 O . 0 . ?
H1 H1 H . 0 . ?
H5 H5 H . 0 . ?
H6 H6 H . 0 . ?
HN8 HN8 H . 0 . ?
H10 H10 H . 0 . ?
H10A H10A H . 0 . ?
H11 H11 H . 0 . ?
H11A H11A H . 0 . ?
H12 H12 H . 0 . ?
H12A H12A H . 0 . ?
H13 H13 H . 0 . ?
H13A H13A H . 0 . ?
HN14 HN14 H . 0 . ?
H20 H20 H . 0 . ?
H21 H21 H . 0 . ?
H22 H22 H . 0 . ?
HO23 HO23 H . 0 . ?
HO24 HO24 H . 0 . ?
HO25 HO25 H . 0 . ?
HO26 HO26 H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
DOUB C1 C2 ? ?
SING C1 C6 ? ?
SING C2 C3 ? ?
SING C2 O26 ? ?
DOUB C3 C4 ? ?
SING C3 O25 ? ?
SING C4 C5 ? ?
SING C4 C7 ? ?
DOUB C5 C6 ? ?
SING C7 N8 ? ?
DOUB C7 O9 ? ?
SING N8 C10 ? ?
SING C10 C11 ? ?
SING C11 C12 ? ?
SING C12 C13 ? ?
SING C13 N14 ? ?
SING N14 C15 ? ?
SING C15 C16 ? ?
DOUB C15 O17 ? ?
DOUB C16 C18 ? ?
SING C16 C22 ? ?
SING C18 C19 ? ?
SING C18 O23 ? ?
DOUB C19 C20 ? ?
SING C19 O24 ? ?
SING C20 C21 ? ?
DOUB C21 C22 ? ?
SING C1 H1 ? ?
SING C5 H5 ? ?
SING C6 H6 ? ?
SING N8 HN8 ? ?
SING C10 H10 ? ?
SING C10 H10A ? ?
SING C11 H11 ? ?
SING C11 H11A ? ?
SING C12 H12 ? ?
SING C12 H12A ? ?
SING C13 H13 ? ?
SING C13 H13A ? ?
SING N14 HN14 ? ?
SING C20 H20 ? ?
SING C21 H21 ? ?
SING C22 H22 ? ?
SING O23 HO23 ? ?
SING O24 HO24 ? ?
SING O25 HO25 ? ?
SING O26 HO26 ? ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source_1
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Strain
_Gene_mnemonic
$entity_1 'Streptococcus pneumoniae' 1313 Bacteria . Streptococcus pneumoniae D39 spd_1652
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source_1
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_type
_Vector_name
$entity_1 'recombinant technology' . Escherichia coli . plasmid pSUMO
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
$entity_1 0.54 mM [U-15N]
D2O 10 % [U-2H]
DSS 0.3 mM 'natural abundance'
'sodium chloride' 150 mM 'natural abundance'
MES 25 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name TOPSPIN
_Version 4.0.7
loop_
_Task
collection
stop_
_Details .
save_
save_software_2
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Task
processing
stop_
_Details .
save_
save_software_3
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Task
'data analysis'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model 'AVANCE NEO'
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_T1/R1_relaxation_1
_Saveframe_category NMR_applied_experiment
_Experiment_name 'T1/R1 relaxation'
_Sample_label $sample_1
save_
save_1H-15N_heteronoe_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '1H-15N heteronoe'
_Sample_label $sample_1
save_
save_T2/R2_relaxation_3
_Saveframe_category NMR_applied_experiment
_Experiment_name 'T2/R2 relaxation'
_Sample_label $sample_1
save_
save_15N_relaxation_dispersion_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '15N relaxation dispersion'
_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
pH 6.5 . pH
pressure 1 . atm
temperature 273 . K
stop_
save_
save_heteronucl_T1_relaxation_1
_Saveframe_category T1_relaxation
_Details .
loop_
_Software_label
$software_1
$software_2
$software_3
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 600
_T1_coherence_type Sz
_T1_value_units s
_Mol_system_component_name PiuA
_Text_data_format .
_Text_data .
loop_
_T1_ID
_Residue_seq_code
_Residue_label
_Atom_name
_T1_value
_T1_value_error
1 5 ALA N 1.074469 0.12582836
2 7 THR N 0.85258767 0.07586645
3 8 GLU N 0.79837825 0.03599187
4 9 ILE N 1.01912493 0.0249726
5 10 THR N 1.09022045 0.05227404
6 11 ILE N 1.16869565 0.04935716
7 12 LYS N 1.06244947 0.05324682
8 13 SER N 1.18958923 0.07844429
9 15 LEU N 1.05107299 0.06508407
10 17 GLU N 0.97910286 0.05134547
11 18 VAL N 1.15888814 0.06576024
12 19 LYS N 1.17361917 0.0620718
13 20 LEU N 1.14182363 0.03398664
14 21 SER N 1.21876709 0.09705828
15 22 LYS N 1.16548487 0.0537524
16 23 VAL N 1.27511767 0.02504683
17 25 GLU N 1.17898696 0.0239997
18 26 LYS N 1.03033514 0.01651026
19 27 ILE N 1.13869332 0.03478634
20 28 VAL N 1.06987981 0.01633568
21 29 THR N 1.0087473 0.0211387
22 30 PHE N 1.10272283 0.06791457
23 31 ASP N 1.35572745 0.09193913
24 32 LEU N 1.25448805 0.08875289
25 33 GLY N 1.07203132 0.04198918
26 34 ALA N 1.04606289 0.02182782
27 35 ALA N 1.10386178 0.02226058
28 36 ASP N 1.1803102 0.0573278
29 37 THR N 1.04133637 0.02545275
30 39 ARG N 1.11900772 0.04151012
31 40 ALA N 1.07255138 0.03868267
32 41 LEU N 1.08940665 0.02296187
33 42 GLY N 1.29535032 0.06076034
34 43 PHE N 1.22310241 0.03530686
35 44 GLU N 1.08887909 0.03938541
36 45 LYS N 0.97042265 0.01072477
37 47 ILE N 1.03856483 0.01611613
38 48 VAL N 1.00296321 0.0248101
39 49 GLY N 1.04651302 0.02403152
40 50 MET N 1.05661019 0.02905964
41 52 THR N 1.15998438 0.07493086
42 53 LYS N 0.96674779 0.04769823
43 54 THR N 1.18698932 0.12561516
44 55 VAL N 1.13288912 0.08680468
45 57 THR N 1.2556185 0.06647695
46 58 TYR N 1.1000411 0.06057061
47 59 LEU N 1.18365979 0.05035239
48 61 ASP N 1.02075035 0.03313436
49 62 LEU N 1.28533901 0.04393852
50 63 VAL N 1.20377938 0.0443809
51 64 GLY N 1.07208565 0.05189927
52 65 THR N 1.16914705 0.06101777
53 66 VAL N 1.29227774 0.06432644
54 67 LYS N 1.10136395 0.02762027
55 68 ASN N 1.11069019 0.0434235
56 69 VAL N 1.16829181 0.04081303
57 70 GLY N 1.06646095 0.0524591
58 71 SER N 1.14521646 0.06575361
59 72 MET N 1.18488588 0.08373105
60 73 LYS N 1.02505135 0.08294528
61 74 GLU N 1.04993965 0.09996125
62 76 ASP N 1.12802848 0.0439085
63 77 LEU N 1.19130264 0.02125491
64 78 GLU N 1.25024732 0.01314866
65 79 ALA N 1.23357321 0.01292723
66 80 ILE N 1.1818517 0.01342368
67 81 ALA N 1.19469025 0.03068902
68 82 ALA N 1.19563896 0.00989876
69 83 LEU N 1.20267 0.02707616
70 84 GLU N 1.11136988 0.02722204
71 86 ASP N 1.11443104 0.03680998
72 87 LEU N 1.07307753 0.0257533
73 88 ILE N 1.08295762 0.03445979
74 89 ILE N 1.05626475 0.03591795
75 90 ALA N 1.1558058 0.04843981
76 91 SER N 1.12450983 0.05847809
77 93 ARG N 1.08003885 0.06529596
78 94 THR N 1.10228059 0.0842561
79 95 GLN N 1.22112029 0.05145184
80 96 LYS N 1.18993668 0.07150401
81 97 PHE N 1.13667208 0.03289928
82 98 VAL N 1.26146236 0.04298531
83 99 ASP N 1.21510149 0.04634462
84 100 LYS N 1.3942107 0.01187311
85 101 PHE N 1.21281919 0.0176464
86 102 LYS N 1.19074853 0.01763429
87 103 GLU N 1.36320543 0.03242737
88 105 ALA N 1.16770987 0.01323407
89 107 THR N 1.11156306 0.02067814
90 108 VAL N 1.05708802 0.02572555
91 109 LEU N 1.10255232 0.04356248
92 110 PHE N 1.08450708 0.08263458
93 111 GLN N 1.19132705 0.07652888
94 112 ALA N 1.18782428 0.10798393
95 113 SER N 0.9373362 0.08518392
96 114 LYS N 1.17741274 0.12391358
97 115 ASP N 1.18608868 0.12537113
98 116 ASP N 1.11159978 0.10970305
99 117 TYR N 1.24167154 0.11876061
100 118 TRP N 1.24595636 0.09786485
101 119 THR N 1.28426089 0.12179277
102 120 SER N 1.25540819 0.12629902
103 121 THR N 1.25264932 0.08806918
104 122 LYS N 1.13993546 0.05153726
105 123 ALA N 1.27676711 0.06375565
106 124 ASN N 1.2317872 0.05479953
107 125 ILE N 1.19553442 0.03979729
108 126 GLU N 1.17556875 0.04205181
109 127 SER N 1.33177895 0.06316381
110 129 ALA N 1.18424707 0.0323442
111 130 SER N 1.24473476 0.07208985
112 131 ALA N 1.29761874 0.06643109
113 132 PHE N 1.25867299 0.03826625
114 133 GLY N 1.14162045 0.05686323
115 134 GLU N 1.3159917 0.12162358
116 135 THR N 1.29945814 0.18995861
117 136 SER N 1.22464456 0.08949075
118 137 THR N 1.30435451 0.07907385
119 138 GLN N 1.22293381 0.06734004
120 139 LYS N 1.25933875 0.03936247
121 140 ALA N 1.29293398 0.03513945
122 141 LYS N 1.2552921 0.01872269
123 142 GLU N 1.23575703 0.01482193
124 143 GLU N 1.23835712 0.02830907
125 144 LEU N 1.28731404 0.03630442
126 145 ALA N 1.24738811 0.02221029
127 146 LYS N 1.22578309 0.02187152
128 147 LEU N 1.25293271 0.00786553
129 148 ASP N 1.29682098 0.0198666
130 149 LYS N 1.20542762 0.01243382
131 150 SER N 1.29454818 0.03990647
132 151 ILE N 1.32922491 0.03358341
133 152 GLN N 1.22452667 0.01891494
134 155 ALA N 1.26504213 0.03506994
135 156 THR N 1.23459814 0.05973352
136 157 LYS N 1.19649697 0.02849007
137 158 ASN N 1.26978457 0.04493623
138 159 GLU N 1.21981492 0.07047096
139 160 SER N 1.20256089 0.10120031
140 161 SER N 1.4089897 0.14959652
141 162 ASP N 1.3132458 0.16685612
142 164 LYS N 1.36638841 0.06182164
143 165 ALA N 1.14348816 0.04877298
144 166 LEU N 1.08795068 0.04105287
145 167 ALA N 1.09532001 0.08371145
146 168 ILE N 1.07355587 0.03114562
147 169 LEU N 1.09920953 0.06466834
148 170 LEU N 1.21091211 0.04921963
149 171 ASN N 1.2426167 0.07315907
150 172 GLU N 1.11915207 0.060189
151 173 GLY N 1.12843089 0.04703284
152 174 LYS N 1.2840512 0.05576698
153 175 MET N 1.25009173 0.03690812
154 176 ALA N 1.11938032 0.0492347
155 177 ALA N 1.08106683 0.05099012
156 178 PHE N 1.13485512 0.05962095
157 179 GLY N 1.23880323 0.10207957
158 180 ALA N 1.1460876 0.08514088
159 182 SER N 1.08269285 0.09898352
160 184 PHE N 1.13630113 0.10187728
161 186 PHE N 0.99859964 0.05627773
162 187 LEU N 1.08911067 0.04735046
163 188 TYR N 1.16917075 0.06292065
164 189 GLN N 1.1642733 0.07982986
165 190 THR N 1.12607402 0.06301334
166 191 LEU N 1.05880829 0.04039511
167 192 LYS N 1.16343499 0.05564165
168 193 PHE N 1.19562684 0.06440359
169 194 LYS N 1.13874098 0.05839181
170 196 THR N 1.21038259 0.08946074
171 197 ASP N 1.27141289 0.09666743
172 198 THR N 1.15375157 0.1016897
173 199 LYS N 1.26166872 0.0812005
174 200 PHE N 1.23692212 0.05881618
175 201 GLU N 1.19413925 0.0738997
176 202 ASP N 1.10409799 0.17934527
177 205 HIS N 1.11176488 0.11657574
178 206 GLY N 1.28915319 0.13149868
179 207 GLN N 1.13158144 0.07131983
180 208 GLU N 1.11344358 0.04923098
181 209 VAL N 1.05179283 0.03790587
182 210 SER N 1.17346838 0.07299692
183 211 PHE N 1.15046485 0.05299515
184 212 GLU N 1.09320428 0.04375146
185 214 VAL N 1.05642946 0.03451205
186 215 LYS N 1.10700694 0.03492165
187 217 ILE N 1.06105731 0.026152
188 218 ASN N 1.04978301 0.03386343
189 220 ASP N 1.1480336 0.04453082
190 221 ILE N 1.12921853 0.04070164
191 222 LEU N 1.03456446 0.02118919
192 223 PHE N 1.12134613 0.03158447
193 224 VAL N 1.09239493 0.03638334
194 225 ILE N 1.14195683 0.04509282
195 226 ASN N 1.06076364 0.05791183
196 227 ARG N 1.26886663 0.08894977
197 228 THR N 1.25646473 0.08993033
198 229 LEU N 1.16655129 0.05663006
199 230 ALA N 1.18402501 0.06200449
200 231 ILE N 1.32156799 0.06835122
201 232 GLY N 1.11321776 0.05911426
202 233 GLY N 0.97250509 0.06407969
203 234 ASP N 1.2541538 0.12433273
204 235 ASN N 1.19816663 0.14201871
205 236 SER N 1.18973966 0.13125863
206 237 SER N 1.17696334 0.11362251
207 239 ASP N 1.15675217 0.08888763
208 240 GLY N 1.22717208 0.08945353
209 241 VAL N 1.25654717 0.0464378
210 242 LEU N 1.16393259 0.03568373
211 243 GLU N 1.15850834 0.0355302
212 244 ASN N 1.28931779 0.02930994
213 245 ALA N 1.100338 0.06053336
214 246 LEU N 1.05143381 0.03039404
215 247 ILE N 1.1387711 0.0209042
216 248 ALA N 1.06277931 0.03829594
217 249 GLU N 1.14023672 0.02729905
218 250 THR N 1.08631867 0.00937778
219 252 ALA N 1.01573782 0.01170806
220 253 ALA N 1.08947202 0.01942407
221 255 ASN N 1.11488664 0.03684943
222 256 GLY N 1.13075575 0.03491417
223 257 LYS N 1.31746337 0.03584867
224 258 ILE N 1.09057652 0.02109209
225 259 ILE N 1.11528511 0.03428916
226 260 GLN N 1.09041866 0.04165512
227 261 LEU N 1.20719975 0.05241294
228 262 THR N 1.18256789 0.09904345
229 264 ASP N 1.17684645 0.05383327
230 265 LEU N 1.20383191 0.06044448
231 266 TRP N 1.13940609 0.05442508
232 267 TYR N 1.04443442 0.05815265
233 268 LEU N 1.16183976 0.0811616
234 269 SER N 1.36106709 0.08434435
235 270 GLY N 1.18727125 0.05324407
236 271 GLY N 1.21456734 0.06697871
237 272 GLY N 1.25176824 0.05561083
238 273 LEU N 1.1916773 0.03435801
239 274 GLU N 1.12050379 0.02768107
240 275 SER N 1.20680559 0.02765655
241 276 THR N 1.25180171 0.02413369
242 277 LYS N 1.26056826 0.01803538
243 278 LEU N 1.14125915 0.0169946
244 279 MET N 1.30183478 0.05173851
245 280 ILE N 1.26682674 0.0344012
246 283 ILE N 1.28616598 0.03341303
247 284 GLN N 1.14092987 0.04069889
248 285 LYS N 1.10344785 0.04424237
249 286 ALA N 1.18039612 0.03372977
250 287 LEU N 1.06927494 0.02091274
251 288 LYS N 0.99956703 0.01727295
stop_
save_
save_heteronucl_T2_relaxation_1
_Saveframe_category T2_relaxation
_Details .
loop_
_Software_label
$software_1
$software_2
$software_3
stop_
loop_
_Sample_label
$sample_1
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 600
_T2_coherence_type S(+,-)
_T2_value_units s
_Mol_system_component_name PiuA
_Text_data_format .
_Text_data .
loop_
_T2_ID
_Residue_seq_code
_Residue_label
_Atom_name
_T2_value
_T2_value_error
_Rex_value
_Rex_error
1 5 ALA N 0.3715375 0.02250538 1.516669516 0.973058684
2 7 THR N 0.25678418 0.00615286 0.011854191 0.454499991
3 8 GLU N 0.18797621 0.00148324 0.87653314 0.579430399
4 9 ILE N 0.07947723 0.0008128 2.633682525 0.892939035
5 10 THR N 0.0708578 0.00054901 2.11061E-15 0.546878712
6 11 ILE N 0.06174645 0.00035647 1.887577011 0.297342107
7 12 LYS N 0.05759767 0.00104851 5.269064756 1.995069246
8 13 SER N 0.05976504 0.00051073 0.096833898 0.601615374
9 15 LEU N 0.06072428 0.00058257 0.798553012 0.756912944
10 17 GLU N 0.06664545 0.00097955 2.432765209 0.600581352
11 18 VAL N 0.05952796 0.00054956 1.811812872 0.959613084
12 19 LYS N 0.06638564 0.00088549 2.920664696 0.941607941
13 20 LEU N 0.06757691 0.00071428 0.180253445 0.576914976
14 21 SER N 0.06608885 0.00088261 0.184529149 0.591283013
15 22 LYS N 0.05899349 0.00059841 0.638308832 0.287235177
16 23 VAL N 0.06765149 0.00075388 1.424023696 0.696175295
17 25 GLU N 0.06393663 0.00062272 1.907472887 0.846332162
18 26 LYS N 0.0677635 0.00073075 1.442480612 0.749276356
19 27 ILE N 0.06866177 0.00091765 6.98349E-09 0.784573296
20 28 VAL N 0.05648713 0.00126367 6.65314E-08 1.420563431
21 29 THR N 0.05429691 0.00080465 6.99925E-12 0.401851672
22 30 PHE N 0.05591684 0.00139104 2.111494684 0.786937005
23 31 ASP N 0.04689548 0.00049482 1.81405E-13 0.661563628
24 32 LEU N 0.05592206 0.00124657 2.084111163 2.805768654
25 33 GLY N 0.06228264 0.00069501 2.991726003 2.105814565
26 34 ALA N 0.05617149 0.00064721 0.361801358 0.401876298
27 35 ALA N 0.05641433 0.00089564 0.172765227 0.452544119
28 36 ASP N 0.05313648 0.00067581 1.342882279 0.593238857
29 37 THR N 0.05976364 0.00045458 2.985445881 0.828022631
30 39 ARG N 0.05083691 0.00039394 1.47014E-07 0.372816366
31 40 ALA N 0.05661211 0.00074312 3.429349647 1.340623149
32 41 LEU N 0.06078772 0.0004515 0.745381844 0.558739346
33 42 GLY N 0.05075078 0.00044381 2.9705E-09 8.140408666
34 43 PHE N 0.05136278 0.0001691 0.123575068 0.304527339
35 44 GLU N 0.05883075 0.00122246 9.11946E-13 0.631031405
36 45 LYS N 0.05543974 0.00072938 0.430600569 0.406062634
37 47 ILE N 0.05536159 0.00032687 1.988414621 0.583928833
38 48 VAL N 0.05897372 0.00122109 0.766528564 0.70520264
39 49 GLY N 0.05537197 0.00092154 1.420239777 1.615804081
40 50 MET N 0.06053899 0.00135281 2.276961298 0.867605029
41 52 THR N 0.06356229 0.00068503 2.647602943 0.542485011
42 53 LYS N 0.05626386 0.00091669 0.834291091 0.677740617
43 54 THR N 0.05729157 0.00145072 8.49387098 1.903671435
44 55 VAL N 0.0746344 0.00084676 5.607749874 0.687414029
45 57 THR N 0.05182234 0.00041905 1.44881E-08 0.51961452
46 58 TYR N 0.05148 0.00068541 0.403495714 0.357321744
47 59 LEU N 0.04943394 0.00029823 2.858383785 0.501847002
48 61 ASP N 0.05784548 0.00087933 0.103724873 0.506532591
49 62 LEU N 0.05129392 0.0005782 1.003066727 0.573049423
50 63 VAL N 0.05441238 0.00085262 0.696311715 0.574223301
51 64 GLY N 0.06553494 0.00057445 0.344608306 4.869786056
52 65 THR N 0.060884 0.00047244 1.230950272 1.770311451
53 66 VAL N 0.06483077 0.00064681 1.994453652 0.773078516
54 67 LYS N 0.05877554 0.00045884 2.39663E-12 0.887177752
55 68 ASN N 0.05998079 0.00060218 0.791978408 0.294017586
56 69 VAL N 0.06230697 0.00084716 1.748171703 0.630734833
57 70 GLY N 0.06355916 0.00054158 0.494765242 0.796873206
58 71 SER N 0.06044984 0.00066362 2.957342873 0.249266614
59 72 MET N 0.05962893 0.00069445 3.666640804 0.803321974
60 73 LYS N 0.05792698 0.00095731 9.658345625 2.088453741
61 74 GLU N 0.06037603 0.00114759 7.24546098 1.042554136
62 76 ASP N 0.06340878 0.00055535 0.694670808 0.241328395
63 77 LEU N 0.05816057 0.00060363 1.751364606 0.392192328
64 78 GLU N 0.05046907 0.00029065 9.28478E-13 0.365010802
65 79 ALA N 0.05085394 0.00055588 1.724278934 0.555583582
66 80 ILE N 0.05602333 0.00089349 0.335417013 0.814344016
67 81 ALA N 0.05065717 0.00042538 1.31281E-10 0.372736998
68 82 ALA N 0.04791665 0.00034831 6.90563E-12 0.182993334
69 83 LEU N 0.05308735 0.0005472 1.26877109 0.550648863
70 84 GLU N 0.05993835 0.00103129 3.303256727 0.99547813
71 86 ASP N 0.05483198 0.00142719 1.098363878 0.799982482
72 87 LEU N 0.06208525 0.00147438 6.83423E-11 0.551232994
73 88 ILE N 0.06134417 0.00075448 3.104039733 1.112161864
74 89 ILE N 0.06140221 0.00102038 4.527190971 1.445147022
75 90 ALA N 0.06138684 0.0012815 1.916176546 1.254897499
76 91 SER N 0.06133428 0.00154233 3.553347082 1.420577159
77 93 ARG N 0.06566794 0.00071858 0.763820927 0.917641501
78 94 THR N 0.05915707 0.00062234 10.29389942 5.075258997
79 95 GLN N 0.04784039 0.00079716 2.88564499 0.837354234
80 96 LYS N 0.05157487 0.00076748 0.367218214 0.337675892
81 97 PHE N 0.05681994 0.00055735 2.062910392 0.336584901
82 98 VAL N 0.04640049 0.00030119 0.364638784 0.34117854
83 99 ASP N 0.05337951 0.00075487 0.144884122 0.714432642
84 100 LYS N 0.04933695 0.00053912 0.156959658 0.877675994
85 101 PHE N 0.05151262 0.00055266 1.56922E-09 0.54105504
86 102 LYS N 0.04818998 0.00089711 4.27892E-08 0.777179233
87 103 GLU N 0.04837391 0.00043284 1.693090633 0.461285449
88 105 ALA N 0.0506736 0.00034414 0.308731043 0.624136563
89 107 THR N 0.0589145 0.00038815 0.135582363 0.54409429
90 108 VAL N 0.05352884 0.0005407 0.878707189 0.932721629
91 109 LEU N 0.0543822 0.00091873 0.882792893 0.53872637
92 110 PHE N 0.06041323 0.00224368 1.33398E-12 3.108370373
93 111 GLN N 0.0612023 0.00089547 1.686713348 0.689120654
94 112 ALA N 0.06783402 0.0013827 1.653820761 1.150425669
95 113 SER N 0.07033702 0.00109427 0.493251345 0.769217188
96 114 LYS N 0.06939463 0.00142505 1.229912827 1.170414121
97 115 ASP N 0.06058275 0.00028018 3.10827084 0.351965305
98 116 ASP N 0.07201325 0.00058295 2.660944581 0.50190435
99 117 TYR N 0.05343516 0.00066135 2.648565973 0.688015694
100 118 TRP N 0.05929808 0.0008098 0.671416133 0.924400643
101 119 THR N 0.05234797 0.00064234 0.7482737 0.315676115
102 120 SER N 0.05030489 0.00067129 3.013503748 0.495976069
103 121 THR N 0.04944004 0.00050367 0.393235214 0.90207624
104 122 LYS N 0.05021632 0.00051554 0.01618972 0.555613247
105 123 ALA N 0.05007986 0.00069328 0.992038743 0.638672699
106 124 ASN N 0.04866843 0.00031607 1.911027167 0.419912818
107 125 ILE N 0.05143959 0.00054646 0.130571646 0.528915801
108 126 GLU N 0.04896613 0.00039451 3.57585E-10 0.43662222
109 127 SER N 0.04994564 0.00029459 1.428570822 0.350527632
110 129 ALA N 0.0500895 0.00045445 1.049369886 0.655791011
111 130 SER N 0.05478149 0.00106497 3.675712269 1.588093326
112 131 ALA N 0.04518875 0.00140247 2.106985168 0.961505109
113 132 PHE N 0.0513937 0.00051654 4.580886121 2.591071983
114 133 GLY N 0.06087772 0.00095713 2.764552466 2.150372338
115 134 GLU N 0.05173847 0.00041911 1.113272716 0.399783787
116 135 THR N 0.05316265 0.00126469 9.17195E-15 1.199600947
117 136 SER N 0.05202702 0.0004478 0.471927023 0.632337408
118 137 THR N 0.04794568 0.00034706 6.18045E-08 0.467975582
119 138 GLN N 0.04831522 0.00085369 2.33666E-09 0.591007904
120 139 LYS N 0.05412991 0.00068585 6.66987E-13 0.665531554
121 140 ALA N 0.04781941 0.0005711 1.08479E-09 0.644697964
122 141 LYS N 0.05021452 0.00077553 1.032898795 0.197719564
123 142 GLU N 0.04727637 0.000229 0.292122749 0.792981279
124 143 GLU N 0.04966177 0.00064681 0.265609954 0.727922677
125 144 LEU N 0.04527266 0.00072199 0.07234449 0.576002534
126 145 ALA N 0.04562526 0.00046631 1.20982E-12 0.555412662
127 146 LYS N 0.05345741 0.00066998 8.25031E-09 0.326838381
128 147 LEU N 0.04711318 0.00041008 0.547852295 0.860550894
129 148 ASP N 0.04598612 0.0004117 0.145009219 0.558091452
130 149 LYS N 0.04866251 0.00020266 7.70903E-08 0.339206841
131 150 SER N 0.04926812 0.00055959 0.057392021 0.498447143
132 151 ILE N 0.04758051 0.00049768 0.877749037 0.783903382
133 152 GLN N 0.04816189 0.0003514 0.434663567 0.270837305
134 155 ALA N 0.04722718 0.00076885 0.071535325 0.531822458
135 156 THR N 0.05635266 0.00037927 2.886181587 0.99244911
136 157 LYS N 0.05220891 0.00031278 0.181957702 0.524257634
137 158 ASN N 0.05287117 0.00072531 5.41582E-12 0.43419192
138 159 GLU N 0.05520817 0.00042509 1.138E-12 0.58934993
139 160 SER N 0.07050885 0.00081404 1.281190992 0.915170823
140 161 SER N 0.05963413 0.00038261 1.543348353 0.47341418
141 162 ASP N 0.07214616 0.00108823 5.53436308 1.334420523
142 164 LYS N 0.0519717 0.00083396 1.801210129 0.788109329
143 165 ALA N 0.05914995 0.00051634 3.379674171 1.321345433
144 166 LEU N 0.0607785 0.00173061 2.021539019 1.237265892
145 167 ALA N 0.05767047 0.00091047 8.137811256 3.037679036
146 168 ILE N 0.06557743 0.00105135 4.10215536 0.472311382
147 169 LEU N 0.05871834 0.00065129 5.789587671 0.538395028
148 170 LEU N 0.0575914 0.00065174 8.304770219 0.879827997
149 171 ASN N 0.05217431 0.00027614 0.689586759 1.378159894
150 172 GLU N 0.06075433 0.0007833 1.151799008 0.596751929
151 173 GLY N 0.05412435 0.00247408 7.791653068 3.156850025
152 174 LYS N 0.05021326 0.00096431 0.76399663 0.523977809
153 175 MET N 0.0568601 0.00040814 3.458314446 0.300817115
154 176 ALA N 0.06236214 0.00081528 4.551841034 0.445066061
155 177 ALA N 0.05992715 0.00112562 4.586600281 0.558997039
156 178 PHE N 0.0613528 0.00098314 4.872340487 0.448037601
157 179 GLY N 0.05678034 0.00096085 6.527391244 3.044571996
158 180 ALA N 0.0525523 0.00033336 2.685735858 0.43542063
159 182 SER N 0.10060137 0.00084498 2.777602355 0.328863044
160 184 PHE N 0.05539748 0.00115499 3.830653264 0.265110397
161 186 PHE N 0.05586194 0.00048442 4.591781559 0.704893122
162 187 LEU N 0.05293845 0.00225005 5.760270872 0.704262497
163 188 TYR N 0.05907709 0.00099334 1.548796045 0.868674575
164 189 GLN N 0.06016265 0.00074737 1.11600944 0.625589498
165 190 THR N 0.0673469 0.0009077 3.268438881 0.601396141
166 191 LEU N 0.06287651 0.00060858 1.239711853 0.666531211
167 192 LYS N 0.05250558 0.00146483 9.996616292 3.604302987
168 193 PHE N 0.05014723 0.00106702 1.153218064 0.809042205
169 194 LYS N 0.06206581 0.00085312 2.003192794 0.992703254
170 196 THR N 0.05774853 0.00049577 1.551268323 1.640443215
171 197 ASP N 0.05425449 0.00080153 0.530965108 0.687139974
172 198 THR N 0.08713752 0.00125656 1.642692126 0.536243773
173 199 LYS N 0.06396747 0.00078769 2.390333051 0.4676551
174 200 PHE N 0.06535171 0.00043114 3.511986988 0.265550248
175 201 GLU N 0.06102696 0.00108095 6.599906152 0.775276172
176 202 ASP N 0.06524094 0.00167708 13.22037256 1.154915444
177 205 HIS N 0.06078077 0.00058685 7.852005273 0.893483088
178 206 GLY N 0.05152997 0.0006058 8.355203674 1.968151906
179 207 GLN N 0.05872368 0.00084354 3.632355062 0.364686549
180 208 GLU N 0.05761788 0.00050632 7.214372143 2.022889698
181 209 VAL N 0.05523812 0.00033063 . .
182 210 SER N 0.06705092 0.0008822 1.444086352 0.480788667
183 211 PHE N 0.05748684 0.00057856 0.369498554 0.201595806
184 212 GLU N 0.06083073 0.00100876 0.371977616 0.719005049
185 214 VAL N 0.05846943 0.00042222 3.27116E-10 0.56644518
186 215 LYS N 0.05606216 0.00037255 1.06554303 0.928840593
187 217 ILE N 0.05701296 0.00036467 0.403392092 0.581852141
188 218 ASN N 0.08072523 0.00243933 0.893753557 0.515297418
189 220 ASP N 0.05688966 0.00088063 0.929592214 0.497650016
190 221 ILE N 0.06180753 0.00086444 1.10661E-13 0.380437538
191 222 LEU N 0.05810505 0.00079429 2.110415355 1.52656091
192 223 PHE N 0.06135177 0.00125318 3.591021321 0.800721204
193 224 VAL N 0.0639882 0.00044599 1.017223474 0.807905301
194 225 ILE N 0.05951493 0.0011902 8.812297558 1.408178296
195 226 ASN N 0.06365264 0.0009991 4.209026196 0.851308087
196 227 ARG N 0.05257056 0.00109791 5.466690578 1.509698056
197 228 THR N 0.05199189 0.0003075 0.424045176 0.488437809
198 229 LEU N 0.05327777 0.00050568 0.122009091 0.572833991
199 230 ALA N 0.05253571 0.00050103 1.13333E-10 0.690477097
200 231 ILE N 0.05402452 0.0010406 0.508935651 8.95838032
201 232 GLY N 0.06274541 0.00066112 3.482799152 1.779603881
202 233 GLY N 0.08365481 0.00131041 1.797296897 0.991105776
203 234 ASP N 0.06997621 0.00054491 1.789163599 0.847905341
204 235 ASN N 0.06719081 0.00053356 2.633710975 0.780644795
205 236 SER N 0.05310127 0.00042171 2.35617E-08 0.478698446
206 237 SER N 0.05605689 0.00102362 0.844903008 0.644402829
207 239 ASP N 0.06076949 0.00099138 1.8598042 0.851484906
208 240 GLY N 0.07284667 0.00113309 2.31920958 0.970876302
209 241 VAL N 0.05428006 0.00048685 7.61791E-14 0.951647249
210 242 LEU N 0.06075595 0.00062421 1.853750642 0.91956335
211 243 GLU N 0.06302616 0.00057641 0.490700895 0.60052862
212 244 ASN N 0.05215026 0.00053446 3.41924E-14 0.540071155
213 245 ALA N 0.06149449 0.00136969 2.475748059 1.911071724
214 246 LEU N 0.05947693 0.0004631 0.414103329 0.301797545
215 247 ILE N 0.06474415 0.00107595 0.302080882 0.224204795
216 248 ALA N 0.05751362 0.00043692 3.26386E-11 0.395359769
217 249 GLU N 0.06514474 0.00049914 1.857339131 0.617701015
218 250 THR N 0.06464677 0.00031138 2.754495057 1.046728629
219 252 ALA N 0.06115815 0.00052565 0.602708923 0.527004012
220 253 ALA N 0.05953097 0.00086498 5.35108E-08 0.331875969
221 255 ASN N 0.06516465 0.00113788 2.826747235 0.943319651
222 256 GLY N 0.05555321 0.00054799 0.7767944 1.545876162
223 257 LYS N 0.05238547 0.00078308 0.358502682 0.214751613
224 258 ILE N 0.05963832 0.00033272 2.04174E-13 0.774398407
225 259 ILE N 0.06360021 0.00095174 8.121685632 3.511517252
226 260 GLN N 0.06854956 0.00182252 2.581735536 1.38640745
227 261 LEU N 0.06296464 0.00135351 4.285873946 1.948916371
228 262 THR N 0.05072353 0.00046906 0.456110699 2.884664039
229 264 ASP N 0.06476941 0.00026435 1.416003277 0.531874984
230 265 LEU N 0.06210578 0.00065705 0.817638881 0.715263659
231 266 TRP N 0.05534269 0.00052207 3.17869079 0.584998944
232 267 TYR N 0.05778086 0.00097364 0.832573995 0.521105699
233 268 LEU N 0.0571582 0.00134075 4.64882717 0.929744607
234 269 SER N 0.05174854 0.00079013 3.025018835 0.930438568
235 270 GLY N 0.05766736 0.00144207 5.483144879 2.34101293
236 271 GLY N 0.0544754 0.0009221 4.753692529 2.070507678
237 272 GLY N 0.05039104 0.00060776 0.850454799 1.869226325
238 273 LEU N 0.04934418 0.00044097 0.173003428 0.892032064
239 274 GLU N 0.05315793 0.00047259 0.299118306 0.365607273
240 275 SER N 0.05208842 0.00106098 2.084535208 0.470542986
241 276 THR N 0.05110586 0.00039543 1.891416328 0.419941048
242 277 LYS N 0.04847003 0.00047794 0.14751565 0.271113646
243 278 LEU N 0.04558607 0.0003808 0.043120197 0.51166649
244 279 MET N 0.04730302 0.00030311 0.727122028 0.383045475
245 280 ILE N 0.04667356 0.00039678 9.32486E-11 0.741818794
246 283 ILE N 0.04993748 0.00060054 8.811344602 0.754007249
247 284 GLN N 0.05019487 0.00045888 2.177644825 0.592558229
248 285 LYS N 0.05558315 0.0006317 1.225075158 0.337551531
249 286 ALA N 0.05361169 0.00035798 1.471720411 0.440967655
250 287 LEU N 0.06644286 0.00090117 0.048703255 0.655923841
251 288 LYS N 0.13375503 0.00142841 0.457231962 0.65013495
stop_
save_
save_heteronucl_NOEs_1
_Saveframe_category heteronuclear_NOE
_Details .
loop_
_Software_label
$software_1
$software_2
$software_3
stop_
loop_
_Experiment_label
'1H-15N heteronoe'
stop_
loop_
_Sample_label
.
stop_
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 600
_Mol_system_component_name PiuA
_Atom_one_atom_name N
_Atom_two_atom_name H
_Heteronuclear_NOE_value_type 'peak height'
_NOE_reference_value 1
_NOE_reference_description .
_Text_data_format .
_Text_data .
loop_
_Residue_seq_code
_Residue_label
_Heteronuclear_NOE_value
_Heteronuclear_NOE_value_error
5 ALA -2.631745 -0.041399
7 THR -0.208984 -0.004929
8 GLU 0.088955 0.003927
9 ILE 0.439271 0.00735
10 THR 0.649953 0.007619
11 ILE 0.808341 0.011722
12 LYS 0.722697 0.011654
13 SER 0.769375 0.008186
15 LEU 0.862441 0.012375
17 GLU 0.765251 0.00877
18 VAL 0.823994 0.012304
19 LYS 0.794287 0.009971
20 LEU 0.780988 0.010698
21 SER 0.776697 0.016459
22 LYS 0.73072 0.005941
23 VAL 0.638168 0.006961
25 GLU 0.772885 0.015698
26 LYS 0.853996 0.011869
27 ILE 0.818445 0.011396
28 VAL 0.826769 0.010559
29 THR 0.817145 0.008284
30 PHE 0.831731 0.020934
31 ASP 0.887311 0.016402
32 LEU 0.833113 0.019431
33 GLY 0.926599 0.011056
34 ALA 0.913316 0.00958
35 ALA 0.866299 0.007396
36 ASP 0.904357 0.00934
37 THR 0.811535 0.00701
39 ARG 0.786929 0.008693
40 ALA 0.850482 0.008216
41 LEU 0.841831 0.011548
42 GLY 0.793894 0.009791
43 PHE 0.858046 0.010409
44 GLU 0.823516 0.007508
45 LYS 0.828648 0.007542
47 ILE 0.847062 0.007325
48 VAL 0.859282 0.014519
49 GLY 0.857571 0.010074
50 MET 0.856184 0.0093
52 THR 0.865334 0.011458
53 LYS 0.804869 0.013246
54 THR 0.771528 0.01457
55 VAL 0.716146 0.014937
57 THR 0.832036 0.009766
58 TYR 0.845589 0.013999
59 LEU 0.870195 0.012004
61 ASP 0.834675 0.007889
62 LEU 0.762774 0.007299
63 VAL 0.839092 0.007698
64 GLY 0.819247 0.008164
65 THR 0.764131 0.007974
66 VAL 0.670421 0.007336
67 LYS 0.832305 0.012658
68 ASN 0.847775 0.010047
69 VAL 0.855938 0.018608
70 GLY 0.814986 0.008575
71 SER 0.838157 0.010558
72 MET 0.866027 0.023239
73 LYS 0.832379 0.020185
74 GLU 0.831717 0.011985
76 ASP 0.918597 0.013436
77 LEU 0.841504 0.012544
78 GLU 0.805609 0.008148
79 ALA 0.886125 0.008775
80 ILE 0.853342 0.012383
81 ALA 0.788384 0.009753
82 ALA 0.889224 0.008117
83 LEU 0.870434 0.010573
84 GLU 0.856882 0.009675
86 ASP 0.863969 0.013928
87 LEU 0.891653 0.008599
88 ILE 0.898923 0.010954
89 ILE 0.853701 0.014208
90 ALA 0.953736 0.012357
91 SER 0.780309 0.012997
93 ARG 0.857723 0.014917
94 THR 0.853525 0.017231
95 GLN 0.83286 0.008717
96 LYS 0.802388 0.012215
97 PHE 0.770068 0.011511
98 VAL 0.85083 0.010013
99 ASP 0.860375 0.007704
100 LYS 0.817443 0.010763
101 PHE 0.820023 0.010384
102 LYS 0.854864 0.013049
103 GLU 0.834586 0.008059
105 ALA 0.82101 0.007961
107 THR 0.830991 0.012072
108 VAL 0.919084 0.012929
109 LEU 0.869274 0.015585
110 PHE 0.922439 0.019581
111 GLN 0.753175 0.011576
112 ALA 0.706147 0.013286
113 SER 0.772993 0.011378
114 LYS 0.746518 0.026984
115 ASP 0.710196 0.011336
116 ASP 0.752615 0.008492
117 TYR 0.856005 0.012778
118 TRP 0.848338 0.010389
119 THR 0.890909 0.008845
120 SER 0.843028 0.01031
121 THR 0.93907 0.011861
122 LYS 0.865063 0.011014
123 ALA 0.829104 0.009105
124 ASN 0.842701 0.008433
125 ILE 0.87292 0.009632
126 GLU 0.915699 0.010434
127 SER 0.812949 0.008462
129 ALA 0.89979 0.008769
130 SER 0.777436 0.009441
131 ALA 0.851443 0.007284
132 PHE 0.907363 0.010909
133 GLY 0.803886 0.007087
134 GLU 0.790027 0.012036
135 THR 0.858777 0.031212
136 SER 0.834386 0.009252
137 THR 0.8338 0.007671
138 GLN 0.783348 0.007903
139 LYS 0.765613 0.006503
140 ALA 0.832615 0.00946
141 LYS 0.833321 0.008208
142 GLU 0.869518 0.00767
143 GLU 0.845472 0.011521
144 LEU 0.864379 0.010894
145 ALA 0.832871 0.008367
146 LYS 0.881334 0.010188
147 LEU 0.836368 0.013058
148 ASP 0.879903 0.009568
149 LYS 0.864896 0.009774
150 SER 0.782006 0.008209
151 ILE 0.850063 0.012268
152 GLN 0.794236 0.008952
155 ALA 0.842784 0.007615
156 THR 0.874584 0.008209
157 LYS 0.827112 0.009247
158 ASN 0.827863 0.008447
159 GLU 0.753175 0.007263
160 SER 0.666366 0.009384
161 SER 0.721081 0.006917
162 ASP 0.746323 0.028761
164 LYS 0.851702 0.015079
165 ALA 0.864162 0.010329
166 LEU 0.833004 0.012062
167 ALA 0.820209 0.015876
168 ILE 0.856295 0.012291
169 LEU 0.83044 0.017858
170 LEU 0.857809 0.018657
171 ASN 0.837187 0.009601
172 GLU 0.751332 0.016313
173 GLY 0.769963 0.010442
174 LYS 0.773136 0.010322
175 MET 0.838519 0.014648
176 ALA 0.860405 0.015864
177 ALA 0.847732 0.011905
178 PHE 0.881828 0.017282
179 GLY 0.866755 0.013529
180 ALA 0.8917 0.011195
182 SER 0.546923 0.0104
184 PHE 0.918759 0.016617
186 PHE 0.857939 0.010596
187 LEU 0.88078 0.012969
188 TYR 0.88739 0.016502
189 GLN 0.818919 0.014782
190 THR 0.880324 0.012429
191 LEU 0.878522 0.014318
192 LYS 0.884509 0.012412
193 PHE 0.806528 0.011105
194 LYS 0.7654 0.012572
196 THR 0.861959 0.014294
197 ASP 0.873718 0.016029
198 THR 0.59104 0.006558
199 LYS 0.737222 0.010596
200 PHE 0.71448 0.008474
201 GLU 0.678619 0.010004
202 ASP 0.679647 0.035568
205 HIS 0.913917 0.02141
206 GLY 0.803723 0.01399
207 GLN 0.864558 0.013538
208 GLU 0.858233 0.009375
209 VAL 0.839119 0.011612
210 SER 0.806522 0.012281
211 PHE 0.832156 0.008113
212 GLU 0.818986 0.007732
214 VAL 0.832751 0.008297
215 LYS 0.844031 0.008013
217 ILE 0.828096 0.012347
218 ASN 0.755518 0.010009
220 ASP 0.837326 0.012245
221 ILE 0.842883 0.010007
222 LEU 0.844544 0.008269
223 PHE 0.878278 0.013538
224 VAL 0.873925 0.011806
225 ILE 0.834502 0.015312
226 ASN 0.881658 0.014641
227 ARG 0.837136 0.019924
228 THR 0.910608 0.012619
229 LEU 0.877625 0.011808
230 ALA 0.834128 0.010173
231 ILE 0.787153 0.013052
232 GLY 0.856054 0.007763
233 GLY 0.465457 0.006575
234 ASP 0.847192 0.013102
235 ASN 0.790332 0.018796
236 SER 0.862796 0.011711
237 SER 0.792386 0.011006
239 ASP 0.811669 0.006391
240 GLY 0.761332 0.013754
241 VAL 0.813396 0.006646
242 LEU 0.768294 0.011475
243 GLU 0.769236 0.010224
244 ASN 0.726257 0.006872
245 ALA 0.893386 0.013414
246 LEU 0.799013 0.010027
247 ILE 0.716902 0.009613
248 ALA 0.845364 0.009716
249 GLU 0.805072 0.008435
250 THR 0.849786 0.008471
252 ALA 0.847064 0.009341
253 ALA 0.845864 0.007221
255 ASN 0.833906 0.008823
256 GLY 0.876902 0.007796
257 LYS 0.866523 0.010564
258 ILE 0.877567 0.007934
259 ILE 0.829965 0.010321
260 GLN 0.796645 0.011059
261 LEU 0.787045 0.01526
262 THR 0.886819 0.010351
264 ASP 0.868438 0.011343
265 LEU 0.897492 0.012412
266 TRP 0.886722 0.016252
267 TYR 0.876173 0.011974
268 LEU 0.829416 0.017993
269 SER 0.908719 0.00882
270 GLY 0.878203 0.012522
271 GLY 0.885393 0.012779
272 GLY 0.902227 0.009791
273 LEU 0.852299 0.013848
274 GLU 0.850514 0.0114
275 SER 0.874849 0.013466
276 THR 0.817812 0.008174
277 LYS 0.822225 0.011893
278 LEU 0.872255 0.012275
279 MET 0.855665 0.01536
280 ILE 0.880224 0.012301
283 ILE 0.807649 0.013803
284 GLN 0.858776 0.012615
285 LYS 0.814256 0.008293
286 ALA 0.736429 0.008219
287 LEU 0.622999 0.008762
288 LYS -0.046582 -0.003375
stop_
save_