data_16809
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Ensemble Structures of the binary complex between the SH3 and SH2 domain of interleukin-2 tyrosine kinase.
;
_BMRB_accession_number 16809
_BMRB_flat_file_name bmr16809.str
_Entry_type original
_Submission_date 2010-03-31
_Accession_date 2010-03-31
_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 Andreotti Amy H. .
2 Severin Andrew J. .
3 Fulton Donald B. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 4
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 1758
"13C chemical shifts" 1330
"15N chemical shifts" 358
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2012-08-03 original author .
stop_
_Original_release_date 2012-08-03
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Solution Structure of the binary complex between the SH3 and SH2 domain of interleukin-2 tyrosine kinase'
_Citation_status 'in preparation'
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Severin Andrew J. .
2 Fulton Donald B. .
3 Andreotti Amy H. .
stop_
_Journal_abbreviation 'Not known'
_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 .
_Details .
loop_
_Keyword
'binary complex'
cis/trans
isomerization
novel
proline
SH2
SH3
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Itk SH3 and Itk SH2 domains'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
Itk_SH3_domain $Itk_SH3_domain
Itk_SH2_domain $Itk_SH2_domain
stop_
_System_molecular_weight 19890.314
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details 'Novel interaction between the Itk SH3 and Itk SH2 domains.'
save_
########################
# Monomeric polymers #
########################
save_Itk_SH3_domain
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Itk_SH3_domain
_Molecular_mass 7356.008
_Mol_thiol_state 'all free'
loop_
_Biological_function
'binding domain'
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 63
_Mol_residue_sequence
;
GSPEETLVIALYDYQTNDPQ
ELALRCDEEYYLLDSSEIHW
WRVQDKNGHEGYAPSSYLVE
KSP
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 169 GLY 2 170 SER 3 171 PRO 4 172 GLU 5 173 GLU
6 174 THR 7 175 LEU 8 176 VAL 9 177 ILE 10 178 ALA
11 179 LEU 12 180 TYR 13 181 ASP 14 182 TYR 15 183 GLN
16 184 THR 17 185 ASN 18 186 ASP 19 187 PRO 20 188 GLN
21 189 GLU 22 190 LEU 23 191 ALA 24 192 LEU 25 193 ARG
26 194 CYS 27 195 ASP 28 196 GLU 29 197 GLU 30 198 TYR
31 199 TYR 32 200 LEU 33 201 LEU 34 202 ASP 35 203 SER
36 204 SER 37 205 GLU 38 206 ILE 39 207 HIS 40 208 TRP
41 209 TRP 42 210 ARG 43 211 VAL 44 212 GLN 45 213 ASP
46 214 LYS 47 215 ASN 48 216 GLY 49 217 HIS 50 218 GLU
51 219 GLY 52 220 TYR 53 221 ALA 54 222 PRO 55 223 SER
56 224 SER 57 225 TYR 58 226 LEU 59 227 VAL 60 228 GLU
61 229 LYS 62 230 SER 63 231 PRO
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-30
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
BMRB 11018 "SH3 domain" 100.00 64 100.00 100.00 1.12e-37
BMRB 15912 Itk_SH3_domain 100.00 63 100.00 100.00 1.17e-37
PDB 1AWJ "Intramolecular Itk-Proline Complex, Nmr, Minimized Average Structure" 95.24 77 100.00 100.00 3.23e-35
PDB 2K79 "Solution Structure Of The Binary Complex Between The Sh3 And Sh2 Domain Of Interleukin-2 Tyrosine Kinase" 100.00 63 100.00 100.00 1.17e-37
PDB 2K7A "Ensemble Structures Of The Binary Complex Between The Sh3 And Sh2 Domain Of Interleukin-2 Tyrosine Kinase" 100.00 63 100.00 100.00 1.17e-37
PDB 2RN8 "Nmr Structure Note: Murine Itk Sh3 Domain" 100.00 64 100.00 100.00 1.12e-37
PDB 2RNA "Itk Sh3 Average Minimized" 100.00 64 100.00 100.00 1.12e-37
DBJ BAA03129 "tyrosine kinase [Mus musculus]" 96.83 619 100.00 100.00 1.81e-33
DBJ BAE32118 "unnamed protein product [Mus musculus]" 96.83 622 100.00 100.00 1.77e-33
GB AAA39337 "T-cell-specific tyrosine kinase [Mus musculus]" 96.83 625 100.00 100.00 2.10e-33
GB AAA40518 "tyrosine kinase [Mus musculus]" 96.83 619 100.00 100.00 1.81e-33
GB AAI28375 "IL2-inducible T-cell kinase [Mus musculus]" 96.83 619 100.00 100.00 1.81e-33
GB AAI28376 "IL2-inducible T-cell kinase [Mus musculus]" 96.83 618 100.00 100.00 1.83e-33
GB EDL33821 "IL2-inducible T-cell kinase, isoform CRA_a [Mus musculus]" 96.83 625 100.00 100.00 2.10e-33
REF NP_001102295 "tyrosine-protein kinase ITK/TSK [Rattus norvegicus]" 96.83 626 98.36 98.36 1.06e-31
REF NP_001268894 "tyrosine-protein kinase ITK/TSK isoform 1 [Mus musculus]" 96.83 625 100.00 100.00 2.10e-33
REF NP_001268895 "tyrosine-protein kinase ITK/TSK isoform 3 [Mus musculus]" 96.83 622 100.00 100.00 1.88e-33
REF NP_001268896 "tyrosine-protein kinase ITK/TSK isoform 4 [Mus musculus]" 96.83 264 100.00 100.00 7.58e-35
REF NP_001268897 "tyrosine-protein kinase ITK/TSK isoform 5 [Mus musculus]" 96.83 618 100.00 100.00 1.83e-33
SP Q03526 "RecName: Full=Tyrosine-protein kinase ITK/TSK; AltName: Full=IL-2-inducible T-cell kinase; AltName: Full=Kinase EMT; AltName: F" 96.83 625 100.00 100.00 2.10e-33
stop_
save_
save_Itk_SH2_domain
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Itk_SH2_domain
_Molecular_mass 12534.314
_Mol_thiol_state 'all free'
loop_
_Biological_function
'binding domain'
stop_
_Details .
_Residue_count 108
_Mol_residue_sequence
;
NNLETYEWYNKSISRDKAEK
LLLDTGKEGAFMVRDSRTPG
TYTVSVFTKAIISENPCIKH
YHIKETNDSPKRYYVAEKYV
FDSIPLLIQYHQYNGGGLVT
RLRYPVCG
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 232 ASN 2 233 ASN 3 234 LEU 4 235 GLU 5 236 THR
6 237 TYR 7 238 GLU 8 239 TRP 9 240 TYR 10 241 ASN
11 242 LYS 12 243 SER 13 244 ILE 14 245 SER 15 246 ARG
16 247 ASP 17 248 LYS 18 249 ALA 19 250 GLU 20 251 LYS
21 252 LEU 22 253 LEU 23 254 LEU 24 255 ASP 25 256 THR
26 257 GLY 27 258 LYS 28 259 GLU 29 260 GLY 30 261 ALA
31 262 PHE 32 263 MET 33 264 VAL 34 265 ARG 35 266 ASP
36 267 SER 37 268 ARG 38 269 THR 39 270 PRO 40 271 GLY
41 272 THR 42 273 TYR 43 274 THR 44 275 VAL 45 276 SER
46 277 VAL 47 278 PHE 48 279 THR 49 280 LYS 50 281 ALA
51 282 ILE 52 283 ILE 53 284 SER 54 285 GLU 55 286 ASN
56 287 PRO 57 288 CYS 58 289 ILE 59 290 LYS 60 291 HIS
61 292 TYR 62 293 HIS 63 294 ILE 64 295 LYS 65 296 GLU
66 297 THR 67 298 ASN 68 299 ASP 69 300 SER 70 301 PRO
71 302 LYS 72 303 ARG 73 304 TYR 74 305 TYR 75 306 VAL
76 307 ALA 77 308 GLU 78 309 LYS 79 310 TYR 80 311 VAL
81 312 PHE 82 313 ASP 83 314 SER 84 315 ILE 85 316 PRO
86 317 LEU 87 318 LEU 88 319 ILE 89 320 GLN 90 321 TYR
91 322 HIS 92 323 GLN 93 324 TYR 94 325 ASN 95 326 GLY
96 327 GLY 97 328 GLY 98 329 LEU 99 330 VAL 100 331 THR
101 332 ARG 102 333 LEU 103 334 ARG 104 335 TYR 105 336 PRO
106 337 VAL 107 338 CYS 108 339 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-30
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
BMRB 15912 Itk_SH2_domain 100.00 110 100.00 100.00 6.51e-74
BMRB 5461 Itk_SH2 100.00 118 100.00 100.00 1.31e-73
PDB 1LUI "Nmr Structures Of Itk Sh2 Domain, Pro287cis Isoform, Ensemble Of 20 Low Energy Structures" 100.00 110 100.00 100.00 7.34e-74
PDB 1LUK "Nmr Structure Of The Itk Sh2 Domain, Pro287cis, Energy Minimized Average Structure" 100.00 110 100.00 100.00 7.34e-74
PDB 1LUM "Nmr Structure Of The Itk Sh2 Domain, Pro287trans, 20 Low Energy Structures" 100.00 110 100.00 100.00 7.34e-74
PDB 1LUN "Nmr Structure Of The Itk Sh2 Domain, Pro287trans, Energy Minimized Average Structure" 100.00 110 100.00 100.00 7.34e-74
PDB 2ETZ "The Nmr Minimized Average Structure Of The Itk Sh2 Domain Bound To A Phosphopeptide" 100.00 109 100.00 100.00 7.11e-74
PDB 2EU0 "The Nmr Ensemble Structure Of The Itk Sh2 Domain Bound To A Phosphopeptide" 100.00 109 100.00 100.00 7.11e-74
PDB 2K79 "Solution Structure Of The Binary Complex Between The Sh3 And Sh2 Domain Of Interleukin-2 Tyrosine Kinase" 100.00 110 100.00 100.00 6.51e-74
PDB 2K7A "Ensemble Structures Of The Binary Complex Between The Sh3 And Sh2 Domain Of Interleukin-2 Tyrosine Kinase" 100.00 110 100.00 100.00 6.51e-74
PDB 3S9K "Crystal Structure Of The Itk Sh2 Domain" 100.00 118 100.00 100.00 1.31e-73
DBJ BAA03129 "tyrosine kinase [Mus musculus]" 100.00 619 99.07 99.07 9.62e-68
DBJ BAC29830 "unnamed protein product [Mus musculus]" 61.11 347 100.00 100.00 3.39e-38
DBJ BAE32118 "unnamed protein product [Mus musculus]" 100.00 622 99.07 99.07 8.83e-68
GB AAA39337 "T-cell-specific tyrosine kinase [Mus musculus]" 100.00 625 99.07 99.07 8.37e-68
GB AAA40518 "tyrosine kinase [Mus musculus]" 100.00 619 99.07 99.07 9.62e-68
GB AAI28375 "IL2-inducible T-cell kinase [Mus musculus]" 100.00 619 99.07 99.07 9.62e-68
GB AAI28376 "IL2-inducible T-cell kinase [Mus musculus]" 100.00 618 99.07 99.07 9.06e-68
GB EDL33821 "IL2-inducible T-cell kinase, isoform CRA_a [Mus musculus]" 100.00 625 99.07 99.07 8.37e-68
REF NP_001102295 "tyrosine-protein kinase ITK/TSK [Rattus norvegicus]" 100.93 626 97.25 98.17 2.76e-65
REF NP_001268894 "tyrosine-protein kinase ITK/TSK isoform 1 [Mus musculus]" 100.00 625 99.07 99.07 8.37e-68
REF NP_001268895 "tyrosine-protein kinase ITK/TSK isoform 3 [Mus musculus]" 100.00 622 99.07 99.07 9.12e-68
REF NP_001268897 "tyrosine-protein kinase ITK/TSK isoform 5 [Mus musculus]" 100.00 618 99.07 99.07 9.06e-68
REF NP_034713 "tyrosine-protein kinase ITK/TSK isoform 2 [Mus musculus]" 100.00 619 99.07 99.07 9.62e-68
SP Q03526 "RecName: Full=Tyrosine-protein kinase ITK/TSK; AltName: Full=IL-2-inducible T-cell kinase; AltName: Full=Kinase EMT; AltName: F" 100.00 625 99.07 99.07 8.37e-68
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Gene_mnemonic
$Itk_SH3_domain 'house mouse' 10090 Eukaryota Metazoa Mus musculus Itk
$Itk_SH2_domain 'house mouse' 10090 Eukaryota Metazoa Mus musculus Itk
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
$Itk_SH3_domain 'recombinant technology' . Escherichia coli . pgex2T
$Itk_SH2_domain 'recombinant technology' . Escherichia coli . pgex2T
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_SH3_35%_bound
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Itk_SH3_domain 3.4 mM '[U-100% 13C; U-100% 15N]'
$Itk_SH2_domain 1.5 mM 'natural abundance'
H2O 95 % 'natural abundance'
D2O 5 % 'natural abundance'
NaCl 75 mM 'natural abundance'
stop_
save_
save_SH2_35%_bound
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Itk_SH3_domain 3.4 mM '[U-100% 13C; U-100% 15N]'
$Itk_SH2_domain 1.5 mM 'natural abundance'
H2O 95 % 'natural abundance'
D2O 5 % 'natural abundance'
NaCl 75 mM 'natural abundance'
stop_
save_
save_SH2_77%_bound
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Itk_SH3_domain 1.5 mM '[U-100% 13C; U-100% 15N]'
$Itk_SH2_domain 3.4 mM 'natural abundance'
H2O 95 % 'natural abundance'
D2O 5 % 'natural abundance'
NaCl 75 mM 'natural abundance'
stop_
save_
save_SH3_77%_bound
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Itk_SH3_domain 1.5 mM '[U-100% 13C; U-100% 15N]'
$Itk_SH2_domain 3.4 mM 'natural abundance'
H2O 95 % 'natural abundance'
D2O 5 % 'natural abundance'
NaCl 75 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_xplor-nih
_Saveframe_category software
_Name 'X-PLOR NIH'
_Version 2.19
loop_
_Vendor
_Address
_Electronic_address
'Brunger A. T. et.al.' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
save_CARA
_Saveframe_category software
_Name CARA
_Version 1.8.4
loop_
_Vendor
_Address
_Electronic_address
'Keller and Wuthrich' . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avii
_Field_strength 700
_Details 700.133
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $SH3_35%_bound
save_
save_2D_1H-13C_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $SH3_35%_bound
save_
save_3D_CBCA(CO)NH_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $SH3_35%_bound
save_
save_3D_HNCO_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $SH3_35%_bound
save_
save_3D_HNCACB_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $SH3_35%_bound
save_
save_3D_HBHA(CO)NH_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $SH3_35%_bound
save_
save_3D_HCCH-TOCSY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $SH3_35%_bound
save_
save_3D_1H-15N_NOESY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $SH3_35%_bound
save_
save_3D_1H-15N_TOCSY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N TOCSY'
_Sample_label $SH3_35%_bound
save_
save_3D_1H-13C_NOESY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $SH3_35%_bound
save_
save_2D_1H-15N_IPAP_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N IPAP'
_Sample_label $SH3_35%_bound
save_
save_3D_HNCA_COSY_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA COSY'
_Sample_label $SH3_35%_bound
save_
save_2D_1H-15N_IPAP_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N IPAP'
_Sample_label $SH3_35%_bound
save_
save_3D_HNCA_COSY_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA COSY'
_Sample_label $SH3_35%_bound
save_
save_(HB)CB(CGCDCE)HE_15
_Saveframe_category NMR_applied_experiment
_Experiment_name (HB)CB(CGCDCE)HE
_Sample_label $SH3_35%_bound
save_
save_(HB)CB(CGCD)HD_16
_Saveframe_category NMR_applied_experiment
_Experiment_name (HB)CB(CGCD)HD
_Sample_label $SH3_35%_bound
save_
save_2D_1H-15N_HSQC_17
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $SH2_35%_bound
save_
save_2D_1H-13C_HSQC_18
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $SH2_35%_bound
save_
save_3D_CBCA(CO)NH_19
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $SH2_35%_bound
save_
save_3D_HNCO_20
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $SH2_35%_bound
save_
save_3D_HNCACB_21
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $SH2_35%_bound
save_
save_3D_HNCACB_22
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $SH2_35%_bound
save_
save_3D_HBHA(CO)NH_23
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $SH2_35%_bound
save_
save_3D_HCCH-TOCSY_24
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $SH2_35%_bound
save_
save_3D_1H-15N_NOESY_25
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $SH2_35%_bound
save_
save_3D_1H-15N_TOCSY_26
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N TOCSY'
_Sample_label $SH2_35%_bound
save_
save_3D_1H-13C_NOESY_27
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $SH2_35%_bound
save_
save_2D_1H-15N_IPAP_28
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N IPAP'
_Sample_label $SH2_35%_bound
save_
save_2D_1H-15N_IPAP_29
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N IPAP'
_Sample_label $SH2_35%_bound
save_
save_(HB)CB(CGCDCE)HE_30
_Saveframe_category NMR_applied_experiment
_Experiment_name (HB)CB(CGCDCE)HE
_Sample_label $SH2_35%_bound
save_
save_(HB)CB(CGCD)HD_31
_Saveframe_category NMR_applied_experiment
_Experiment_name (HB)CB(CGCD)HD
_Sample_label $SH2_35%_bound
save_
save_2D_1H-15N_HSQC_32
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $SH2_35%_bound
save_
save_2D_1H-15N_HSQC_33
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $SH2_77%_bound
save_
save_2D_1H-15N_HSQC_34
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $SH3_77%_bound
save_
save_2D_1H-13C_HSQC_35
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $SH2_77%_bound
save_
save_2D_1H-13C_HSQC_36
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $SH3_77%_bound
save_
save_3D_CBCA(CO)NH_37
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $SH2_77%_bound
save_
save_3D_CBCA(CO)NH_38
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $SH3_77%_bound
save_
save_3D_HNCO_39
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $SH2_77%_bound
save_
save_3D_HNCO_40
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $SH3_77%_bound
save_
save_3D_HNHA_41
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNHA'
_Sample_label $SH2_77%_bound
save_
save_3D_HNHA_42
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNHA'
_Sample_label $SH3_77%_bound
save_
save_3D_HNCACB_43
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $SH2_77%_bound
save_
save_3D_HNCACB_44
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $SH3_77%_bound
save_
save_3D_1H-15N_NOESY_45
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $SH2_77%_bound
save_
save_3D_1H-15N_NOESY_46
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $SH3_77%_bound
save_
save_3D_1H-15N_TOCSY_47
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N TOCSY'
_Sample_label $SH2_77%_bound
save_
save_3D_1H-15N_TOCSY_48
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N TOCSY'
_Sample_label $SH3_77%_bound
save_
save_3D_1H-13C_NOESY_49
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $SH2_77%_bound
save_
save_3D_1H-13C_NOESY_50
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $SH3_77%_bound
save_
save_(HB)CB(CGCD)HD_51
_Saveframe_category NMR_applied_experiment
_Experiment_name (HB)CB(CGCD)HD
_Sample_label $SH2_77%_bound
save_
save_(HB)CB(CGCD)HD_52
_Saveframe_category NMR_applied_experiment
_Experiment_name (HB)CB(CGCD)HD
_Sample_label $SH3_77%_bound
save_
save_(HB)CB(CGCDCE)HE_53
_Saveframe_category NMR_applied_experiment
_Experiment_name (HB)CB(CGCDCE)HE
_Sample_label $SH2_77%_bound
save_
save_(HB)CB(CGCDCE)HE_54
_Saveframe_category NMR_applied_experiment
_Experiment_name (HB)CB(CGCDCE)HE
_Sample_label $SH3_77%_bound
save_
save_2D_1H-15N_IPAP_55
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N IPAP'
_Sample_label $SH2_77%_bound
save_
save_2D_1H-15N_IPAP_56
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N IPAP'
_Sample_label $SH3_77%_bound
save_
save_3D_HNCA_COSY_57
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA COSY'
_Sample_label $SH3_77%_bound
save_
save_3D_HNCA_COSY_58
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA COSY'
_Sample_label $SH3_77%_bound
save_
save_2D_1H-15N_IPAP_59
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N IPAP'
_Sample_label $SH2_77%_bound
save_
save_2D_1H-15N_IPAP_60
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N IPAP'
_Sample_label $SH3_77%_bound
save_
save_3D_HBHA(CO)NH_61
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $SH2_77%_bound
save_
save_3D_HBHA(CO)NH_62
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $SH3_77%_bound
save_
save_3D_HCCH-TOCSY_63
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $SH2_77%_bound
save_
save_3D_HCCH-TOCSY_64
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $SH3_77%_bound
save_
save_2D_1H-15N_HSQC_65
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $SH2_77%_bound
save_
#######################
# Sample conditions #
#######################
save_isotropic_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 75 . mM
pH 7.4 . pH
pressure 1 . atm
temperature 298 . K
stop_
save_
save_anisotropic_conditions_2
_Saveframe_category sample_conditions
_Details '8mg/ml PF1 phage added'
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 75 . mM
pH 7.4 . pH
pressure 1 . atm
temperature 298 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details '2,2-dimethyl-2-silapentane-5-sulfonate sodium salt (DSS)'
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
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_SH2_35%_bound_2
_Saveframe_category assigned_chemical_shifts
_Details
;
SH2 domain at 35% bound
3.4mM 14N 12C
1.5mM 15N 13C
;
loop_
_Software_label
$CARA
stop_
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC'
'3D HNCO'
'3D HNCACB'
'3D HBHA(CO)NH'
'3D HCCH-TOCSY'
'3D 1H-15N TOCSY'
(HB)CB(CGCDCE)HE
(HB)CB(CGCD)HD
stop_
loop_
_Sample_label
$SH3_35%_bound
$SH2_35%_bound
stop_
_Sample_conditions_label $isotropic_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name Itk_SH2_domain
_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
1 232 1 ASN HA H 4.60 0.02 1
2 232 1 ASN HB2 H 2.68 0.02 2
3 232 1 ASN HB3 H 2.65 0.02 2
4 232 1 ASN HD21 H 7.61 0.02 1
5 232 1 ASN HD22 H 6.60 0.02 1
6 232 1 ASN CA C 50.53 0.3 1
7 232 1 ASN CB C 36.32 0.3 1
8 232 1 ASN ND2 N 112.39 0.3 1
9 233 2 ASN HA H 4.57 0.02 1
10 233 2 ASN HB2 H 2.80 0.02 2
11 233 2 ASN HB3 H 2.74 0.02 2
12 233 2 ASN HD21 H 6.85 0.02 1
13 233 2 ASN HD22 H 7.52 0.02 1
14 233 2 ASN C C 171.12 0.3 1
15 233 2 ASN CA C 50.83 0.3 1
16 233 2 ASN CB C 35.61 0.3 1
17 233 2 ASN ND2 N 111.79 0.3 1
18 234 3 LEU H H 8.32 0.02 1
19 234 3 LEU HA H 3.89 0.02 1
20 234 3 LEU HB2 H 0.64 0.02 2
21 234 3 LEU HB3 H 0.59 0.02 2
22 234 3 LEU HD1 H -0.19 0.02 1
23 234 3 LEU HD2 H 0.24 0.02 1
24 234 3 LEU HG H 1.08 0.02 1
25 234 3 LEU C C 171.80 0.3 1
26 234 3 LEU CA C 53.91 0.3 1
27 234 3 LEU CB C 37.74 0.3 1
28 234 3 LEU CD1 C 22.14 0.3 1
29 234 3 LEU CD2 C 19.79 0.3 1
30 234 3 LEU CG C 23.61 0.3 1
31 234 3 LEU N N 122.09 0.3 1
32 235 4 GLU H H 8.09 0.02 1
33 235 4 GLU HA H 4.12 0.02 1
34 235 4 GLU HB2 H 2.04 0.02 2
35 235 4 GLU HB3 H 1.93 0.02 2
36 235 4 GLU C C 171.90 0.3 1
37 235 4 GLU CA C 56.41 0.3 1
38 235 4 GLU CB C 26.56 0.3 1
39 235 4 GLU CG C 34.95 0.3 1
40 235 4 GLU N N 113.76 0.3 1
41 236 5 THR H H 7.36 0.02 1
42 236 5 THR HA H 3.88 0.02 1
43 236 5 THR HB H 3.83 0.02 1
44 236 5 THR HG2 H 0.81 0.02 1
45 236 5 THR C C 168.71 0.3 1
46 236 5 THR CA C 59.94 0.3 1
47 236 5 THR CB C 66.57 0.3 1
48 236 5 THR CG2 C 18.78 0.3 1
49 236 5 THR N N 108.79 0.3 1
50 237 6 TYR H H 7.40 0.02 1
51 237 6 TYR HA H 3.96 0.02 1
52 237 6 TYR HB2 H 1.31 0.02 2
53 237 6 TYR HB3 H 0.47 0.02 2
54 237 6 TYR HD1 H 6.73 0.02 3
55 237 6 TYR HD2 H 6.75 0.02 3
56 237 6 TYR HE1 H 6.63 0.02 3
57 237 6 TYR HE2 H 6.57 0.02 3
58 237 6 TYR C C 172.23 0.3 1
59 237 6 TYR CA C 55.58 0.3 1
60 237 6 TYR CB C 35.13 0.3 1
61 237 6 TYR CD1 C 127.29 0.3 1
62 237 6 TYR N N 120.71 0.3 1
63 238 7 GLU H H 9.04 0.02 1
64 238 7 GLU HA H 3.87 0.02 1
65 238 7 GLU HB2 H 1.91 0.02 2
66 238 7 GLU HB3 H 1.81 0.02 2
67 238 7 GLU C C 169.58 0.3 1
68 238 7 GLU CA C 55.76 0.3 1
69 238 7 GLU CB C 26.89 0.3 1
70 238 7 GLU CG C 33.35 0.3 1
71 238 7 GLU N N 122.62 0.3 1
72 239 8 TRP H H 6.04 0.02 1
73 239 8 TRP HA H 4.20 0.02 1
74 239 8 TRP HB2 H 3.34 0.02 2
75 239 8 TRP HB3 H 2.51 0.02 2
76 239 8 TRP HD1 H 6.36 0.02 1
77 239 8 TRP HE1 H 10.81 0.02 1
78 239 8 TRP HE3 H 7.13 0.02 1
79 239 8 TRP HH2 H 6.94 0.02 1
80 239 8 TRP HZ2 H 6.40 0.02 1
81 239 8 TRP HZ3 H 5.98 0.02 1
82 239 8 TRP C C 171.26 0.3 1
83 239 8 TRP CA C 50.57 0.3 1
84 239 8 TRP CB C 27.27 0.3 1
85 239 8 TRP CD1 C 114.31 0.3 1
86 239 8 TRP CE3 C 126.42 0.3 1
87 239 8 TRP CH2 C 125.89 0.3 1
88 239 8 TRP CZ2 C 109.72 0.3 1
89 239 8 TRP CZ3 C 117.69 0.3 1
90 239 8 TRP N N 107.81 0.3 1
91 239 8 TRP NE1 N 133.38 0.3 1
92 240 9 TYR H H 7.32 0.02 1
93 240 9 TYR HA H 5.41 0.02 1
94 240 9 TYR HB2 H 2.62 0.02 2
95 240 9 TYR HB3 H 2.78 0.02 2
96 240 9 TYR HD1 H 6.72 0.02 3
97 240 9 TYR HD2 H 6.75 0.02 3
98 240 9 TYR HE1 H 6.72 0.02 3
99 240 9 TYR HE2 H 6.70 0.02 3
100 240 9 TYR C C 169.22 0.3 1
101 240 9 TYR CA C 54.01 0.3 1
102 240 9 TYR CB C 35.21 0.3 1
103 240 9 TYR CD1 C 127.48 0.3 1
104 240 9 TYR N N 122.43 0.3 1
105 241 10 ASN H H 8.59 0.02 1
106 241 10 ASN HA H 4.60 0.02 1
107 241 10 ASN HB2 H 2.48 0.02 2
108 241 10 ASN HB3 H 2.34 0.02 2
109 241 10 ASN HD21 H 6.57 0.02 1
110 241 10 ASN HD22 H 7.89 0.02 1
111 241 10 ASN C C 167.32 0.3 1
112 241 10 ASN CA C 48.88 0.3 1
113 241 10 ASN CB C 38.97 0.3 1
114 241 10 ASN N N 128.14 0.3 1
115 241 10 ASN ND2 N 113.81 0.3 1
116 242 11 LYS H H 7.41 0.02 1
117 242 11 LYS HA H 3.71 0.02 1
118 242 11 LYS HG2 H 1.37 0.02 2
119 242 11 LYS HG3 H 1.33 0.02 2
120 242 11 LYS C C 171.30 0.3 1
121 242 11 LYS CA C 54.66 0.3 1
122 242 11 LYS CB C 30.28 0.3 1
123 242 11 LYS CD C 27.09 0.3 1
124 242 11 LYS CE C 39.61 0.3 1
125 242 11 LYS CG C 21.84 0.3 1
126 242 11 LYS N N 121.87 0.3 1
127 243 12 SER H H 8.29 0.02 1
128 243 12 SER HA H 4.17 0.02 1
129 243 12 SER HB2 H 3.85 0.02 2
130 243 12 SER HB3 H 3.81 0.02 2
131 243 12 SER C C 168.86 0.3 1
132 243 12 SER CA C 56.59 0.3 1
133 243 12 SER CB C 59.83 0.3 1
134 243 12 SER N N 115.14 0.3 1
135 244 13 ILE H H 7.45 0.02 1
136 244 13 ILE HA H 4.29 0.02 1
137 244 13 ILE HB H 1.62 0.02 1
138 244 13 ILE HD1 H 0.70 0.02 1
139 244 13 ILE HG12 H 1.32 0.02 2
140 244 13 ILE HG13 H 1.15 0.02 2
141 244 13 ILE HG2 H 0.76 0.02 1
142 244 13 ILE C C 169.30 0.3 1
143 244 13 ILE CA C 57.87 0.3 1
144 244 13 ILE CB C 37.17 0.3 1
145 244 13 ILE CD1 C 11.38 0.3 1
146 244 13 ILE CG1 C 25.27 0.3 1
147 244 13 ILE CG2 C 14.82 0.3 1
148 244 13 ILE N N 119.98 0.3 1
149 245 14 SER H H 8.06 0.02 1
150 245 14 SER HA H 4.40 0.02 1
151 245 14 SER HB2 H 4.22 0.02 2
152 245 14 SER HB3 H 3.89 0.02 2
153 245 14 SER C C 169.05 0.3 1
154 245 14 SER CA C 54.55 0.3 1
155 245 14 SER CB C 62.90 0.3 1
156 245 14 SER N N 121.64 0.3 1
157 246 15 ARG H H 8.92 0.02 1
158 246 15 ARG HA H 3.43 0.02 1
159 246 15 ARG HB2 H 1.55 0.02 2
160 246 15 ARG HB3 H 1.78 0.02 2
161 246 15 ARG HG2 H 1.16 0.02 2
162 246 15 ARG HG3 H 0.65 0.02 2
163 246 15 ARG C C 172.15 0.3 1
164 246 15 ARG CA C 58.05 0.3 1
165 246 15 ARG CB C 27.83 0.3 1
166 246 15 ARG CD C 40.61 0.3 1
167 246 15 ARG CG C 24.80 0.3 1
168 246 15 ARG N N 122.06 0.3 1
169 247 16 ASP H H 8.34 0.02 1
170 247 16 ASP HA H 4.17 0.02 1
171 247 16 ASP HB2 H 2.44 0.02 2
172 247 16 ASP HB3 H 2.47 0.02 2
173 247 16 ASP C C 173.54 0.3 1
174 247 16 ASP CA C 54.61 0.3 1
175 247 16 ASP CB C 37.92 0.3 1
176 247 16 ASP N N 115.49 0.3 1
177 248 17 LYS H H 7.55 0.02 1
178 248 17 LYS HA H 3.92 0.02 1
179 248 17 LYS HD2 H 1.62 0.02 2
180 248 17 LYS HD3 H 1.58 0.02 2
181 248 17 LYS C C 173.18 0.3 1
182 248 17 LYS CA C 55.92 0.3 1
183 248 17 LYS CB C 29.45 0.3 1
184 248 17 LYS CD C 26.21 0.3 1
185 248 17 LYS CE C 39.53 0.3 1
186 248 17 LYS CG C 22.87 0.3 1
187 248 17 LYS N N 121.07 0.3 1
188 249 18 ALA H H 8.53 0.02 1
189 249 18 ALA HA H 3.73 0.02 1
190 249 18 ALA HB H 1.42 0.02 1
191 249 18 ALA C C 174.13 0.3 1
192 249 18 ALA CA C 52.97 0.3 1
193 249 18 ALA CB C 16.81 0.3 1
194 249 18 ALA N N 121.97 0.3 1
195 250 19 GLU H H 8.25 0.02 1
196 250 19 GLU HA H 3.70 0.02 1
197 250 19 GLU HB2 H 2.19 0.02 2
198 250 19 GLU HB3 H 1.93 0.02 2
199 250 19 GLU HG2 H 2.93 0.02 2
200 250 19 GLU HG3 H 1.95 0.02 2
201 250 19 GLU C C 172.36 0.3 1
202 250 19 GLU CA C 58.32 0.3 1
203 250 19 GLU CB C 26.21 0.3 1
204 250 19 GLU CG C 34.87 0.3 1
205 250 19 GLU N N 114.16 0.3 1
206 251 20 LYS H H 7.45 0.02 1
207 251 20 LYS HA H 3.82 0.02 1
208 251 20 LYS HB2 H 1.81 0.02 2
209 251 20 LYS HB3 H 1.76 0.02 2
210 251 20 LYS HD2 H 1.57 0.02 2
211 251 20 LYS HD3 H 1.48 0.02 2
212 251 20 LYS HE2 H 2.87 0.02 2
213 251 20 LYS HE3 H 2.84 0.02 2
214 251 20 LYS HG2 H 1.39 0.02 2
215 251 20 LYS HG3 H 1.32 0.02 2
216 251 20 LYS C C 172.84 0.3 1
217 251 20 LYS CA C 56.95 0.3 1
218 251 20 LYS CB C 29.46 0.3 1
219 251 20 LYS CD C 26.06 0.3 1
220 251 20 LYS CE C 39.69 0.3 1
221 251 20 LYS CG C 22.45 0.3 1
222 251 20 LYS N N 118.15 0.3 1
223 252 21 LEU H H 8.03 0.02 1
224 252 21 LEU HA H 3.93 0.02 1
225 252 21 LEU HB2 H 1.65 0.02 2
226 252 21 LEU HB3 H 1.12 0.02 2
227 252 21 LEU HD1 H 0.66 0.02 1
228 252 21 LEU HD2 H 0.64 0.02 1
229 252 21 LEU HG H 1.60 0.02 1
230 252 21 LEU C C 175.42 0.3 1
231 252 21 LEU CA C 55.13 0.3 1
232 252 21 LEU CB C 39.77 0.3 1
233 252 21 LEU CD1 C 20.87 0.3 1
234 252 21 LEU CD2 C 22.99 0.3 1
235 252 21 LEU CG C 24.44 0.3 1
236 252 21 LEU N N 117.68 0.3 1
237 253 22 LEU H H 8.05 0.02 1
238 253 22 LEU HA H 3.86 0.02 1
239 253 22 LEU HB2 H 1.99 0.02 2
240 253 22 LEU HB3 H 1.19 0.02 2
241 253 22 LEU HD1 H 0.58 0.02 1
242 253 22 LEU HD2 H 0.63 0.02 1
243 253 22 LEU HG H 1.79 0.02 1
244 253 22 LEU C C 174.13 0.3 1
245 253 22 LEU CA C 55.48 0.3 1
246 253 22 LEU CB C 40.01 0.3 1
247 253 22 LEU CD1 C 20.33 0.3 1
248 253 22 LEU CD2 C 24.25 0.3 1
249 253 22 LEU CG C 24.25 0.3 1
250 253 22 LEU N N 118.62 0.3 1
251 254 23 LEU H H 8.87 0.02 1
252 254 23 LEU HA H 3.87 0.02 1
253 254 23 LEU HB2 H 1.82 0.02 2
254 254 23 LEU HB3 H 1.39 0.02 2
255 254 23 LEU HD1 H 0.63 0.02 1
256 254 23 LEU HD2 H 0.74 0.02 1
257 254 23 LEU HG H 1.65 0.02 1
258 254 23 LEU C C 174.60 0.3 1
259 254 23 LEU CA C 55.68 0.3 1
260 254 23 LEU CB C 39.04 0.3 1
261 254 23 LEU CD1 C 20.22 0.3 1
262 254 23 LEU CD2 C 20.84 0.3 1
263 254 23 LEU CG C 24.25 0.3 1
264 254 23 LEU N N 122.23 0.3 1
265 255 24 ASP H H 8.10 0.02 1
266 255 24 ASP HA H 4.17 0.02 1
267 255 24 ASP HB2 H 2.63 0.02 2
268 255 24 ASP HB3 H 2.44 0.02 2
269 255 24 ASP C C 173.01 0.3 1
270 255 24 ASP CA C 53.91 0.3 1
271 255 24 ASP CB C 37.71 0.3 1
272 255 24 ASP N N 117.45 0.3 1
273 256 25 THR H H 7.24 0.02 1
274 256 25 THR HA H 3.77 0.02 1
275 256 25 THR HB H 3.88 0.02 1
276 256 25 THR HG2 H 1.06 0.02 1
277 256 25 THR C C 171.45 0.3 1
278 256 25 THR CA C 63.07 0.3 1
279 256 25 THR CB C 65.96 0.3 1
280 256 25 THR CG2 C 18.48 0.3 1
281 256 25 THR N N 112.81 0.3 1
282 257 26 GLY H H 7.01 0.02 1
283 257 26 GLY HA2 H 3.39 0.02 2
284 257 26 GLY HA3 H 2.86 0.02 2
285 257 26 GLY C C 167.68 0.3 1
286 257 26 GLY CA C 44.44 0.3 1
287 257 26 GLY N N 105.33 0.3 1
288 258 27 LYS H H 6.08 0.02 1
289 258 27 LYS HA H 4.23 0.02 1
290 258 27 LYS HB2 H 0.89 0.02 2
291 258 27 LYS HB3 H 1.32 0.02 2
292 258 27 LYS HE2 H 2.34 0.02 2
293 258 27 LYS HE3 H 2.31 0.02 2
294 258 27 LYS C C 168.71 0.3 1
295 258 27 LYS CA C 51.55 0.3 1
296 258 27 LYS CB C 32.52 0.3 1
297 258 27 LYS CD C 26.09 0.3 1
298 258 27 LYS CE C 39.04 0.3 1
299 258 27 LYS CG C 21.37 0.3 1
300 258 27 LYS N N 117.14 0.3 1
301 259 28 GLU H H 8.67 0.02 1
302 259 28 GLU HA H 3.87 0.02 1
303 259 28 GLU C C 171.79 0.3 1
304 259 28 GLU CA C 55.30 0.3 1
305 259 28 GLU CB C 27.42 0.3 1
306 259 28 GLU CG C 32.76 0.3 1
307 259 28 GLU N N 124.80 0.3 1
308 260 29 GLY H H 8.91 0.02 1
309 260 29 GLY HA2 H 4.33 0.02 2
310 260 29 GLY HA3 H 3.75 0.02 2
311 260 29 GLY C C 170.80 0.3 1
312 260 29 GLY CA C 44.37 0.3 1
313 260 29 GLY N N 114.21 0.3 1
314 261 30 ALA H H 8.51 0.02 1
315 261 30 ALA HA H 5.60 0.02 1
316 261 30 ALA HB H 1.40 0.02 1
317 261 30 ALA C C 171.61 0.3 1
318 261 30 ALA CA C 49.60 0.3 1
319 261 30 ALA CB C 16.04 0.3 1
320 261 30 ALA N N 126.00 0.3 1
321 262 31 PHE H H 8.88 0.02 1
322 262 31 PHE HA H 5.97 0.02 1
323 262 31 PHE HB2 H 2.77 0.02 2
324 262 31 PHE HB3 H 2.88 0.02 2
325 262 31 PHE HD1 H 7.34 0.02 3
326 262 31 PHE HD2 H 6.52 0.02 3
327 262 31 PHE HE1 H 6.58 0.02 3
328 262 31 PHE HE2 H 6.53 0.02 3
329 262 31 PHE C C 166.46 0.3 1
330 262 31 PHE CA C 53.36 0.3 1
331 262 31 PHE CB C 42.05 0.3 1
332 262 31 PHE N N 120.08 0.3 1
333 263 32 MET H H 8.67 0.02 1
334 263 32 MET HA H 4.73 0.02 1
335 263 32 MET HB2 H 2.50 0.02 2
336 263 32 MET HB3 H 2.05 0.02 2
337 263 32 MET HE H 1.80 0.02 1
338 263 32 MET HG2 H 2.35 0.02 2
339 263 32 MET HG3 H 2.03 0.02 2
340 263 32 MET C C 168.70 0.3 1
341 263 32 MET CA C 52.10 0.3 1
342 263 32 MET CB C 34.52 0.3 1
343 263 32 MET CE C 13.90 0.3 1
344 263 32 MET CG C 26.95 0.3 1
345 263 32 MET N N 111.21 0.3 1
346 264 33 VAL H H 9.28 0.02 1
347 264 33 VAL HA H 5.22 0.02 1
348 264 33 VAL HB H 2.22 0.02 1
349 264 33 VAL HG1 H 1.00 0.02 1
350 264 33 VAL HG2 H 0.78 0.02 1
351 264 33 VAL C C 168.03 0.3 1
352 264 33 VAL CA C 58.92 0.3 1
353 264 33 VAL CB C 31.07 0.3 1
354 264 33 VAL CG1 C 19.65 0.3 1
355 264 33 VAL CG2 C 21.92 0.3 1
356 264 33 VAL N N 120.29 0.3 1
357 265 34 ARG H H 9.47 0.02 1
358 265 34 ARG HA H 5.29 0.02 1
359 265 34 ARG HB2 H 2.10 0.02 2
360 265 34 ARG HB3 H 1.39 0.02 2
361 265 34 ARG HD2 H 3.10 0.02 2
362 265 34 ARG HD3 H 2.57 0.02 2
363 265 34 ARG HE H 7.29 0.02 1
364 265 34 ARG C C 169.07 0.3 1
365 265 34 ARG CA C 50.41 0.3 1
366 265 34 ARG CB C 31.08 0.3 1
367 265 34 ARG CD C 41.33 0.3 1
368 265 34 ARG CG C 23.76 0.3 1
369 265 34 ARG N N 124.12 0.3 1
370 265 34 ARG NE N 118.55 0.3 1
371 266 35 ASP H H 8.92 0.02 1
372 266 35 ASP HA H 4.80 0.02 1
373 266 35 ASP HB2 H 2.77 0.02 2
374 266 35 ASP HB3 H 2.58 0.02 2
375 266 35 ASP CA C 52.93 0.3 1
376 266 35 ASP CB C 38.07 0.3 1
377 266 35 ASP N N 122.28 0.3 1
378 267 36 SER H H 8.06 0.02 1
379 267 36 SER HA H 4.57 0.02 1
380 267 36 SER C C 169.74 0.3 1
381 267 36 SER CA C 53.70 0.3 1
382 267 36 SER CB C 60.58 0.3 1
383 267 36 SER N N 118.01 0.3 1
384 268 37 ARG H H 8.89 0.02 1
385 268 37 ARG HA H 3.92 0.02 1
386 268 37 ARG C C 172.84 0.3 1
387 268 37 ARG CA C 56.09 0.3 1
388 268 37 ARG CB C 27.50 0.3 1
389 268 37 ARG CD C 40.70 0.3 1
390 268 37 ARG CG C 24.42 0.3 1
391 268 37 ARG N N 123.15 0.3 1
392 269 38 THR H H 8.02 0.02 1
393 269 38 THR HA H 4.35 0.02 1
394 269 38 THR HB H 3.83 0.02 1
395 269 38 THR HG2 H 1.05 0.02 1
396 269 38 THR CA C 57.74 0.3 1
397 269 38 THR CB C 66.36 0.3 1
398 269 38 THR CG2 C 18.64 0.3 1
399 269 38 THR N N 118.13 0.3 1
400 270 39 PRO HA H 4.29 0.02 1
401 270 39 PRO HB2 H 2.13 0.02 2
402 270 39 PRO HB3 H 1.81 0.02 2
403 270 39 PRO HD2 H 3.58 0.02 2
404 270 39 PRO HD3 H 3.54 0.02 2
405 270 39 PRO HG2 H 1.95 0.02 2
406 270 39 PRO HG3 H 1.87 0.02 2
407 270 39 PRO C C 172.32 0.3 1
408 270 39 PRO CA C 60.92 0.3 1
409 270 39 PRO CB C 29.49 0.3 1
410 270 39 PRO CD C 48.00 0.3 1
411 270 39 PRO CG C 24.61 0.3 1
412 271 40 GLY H H 8.46 0.02 1
413 271 40 GLY HA2 H 4.04 0.02 2
414 271 40 GLY HA3 H 3.51 0.02 2
415 271 40 GLY C C 168.36 0.3 1
416 271 40 GLY CA C 42.65 0.3 1
417 271 40 GLY N N 111.14 0.3 1
418 272 41 THR H H 7.32 0.02 1
419 272 41 THR HA H 4.62 0.02 1
420 272 41 THR HB H 4.22 0.02 1
421 272 41 THR HG2 H 0.95 0.02 1
422 272 41 THR C C 168.53 0.3 1
423 272 41 THR CA C 57.68 0.3 1
424 272 41 THR CB C 69.37 0.3 1
425 272 41 THR CG2 C 18.93 0.3 1
426 272 41 THR N N 110.83 0.3 1
427 273 42 TYR H H 9.56 0.02 1
428 273 42 TYR HA H 5.26 0.02 1
429 273 42 TYR HB2 H 2.96 0.02 2
430 273 42 TYR HB3 H 2.50 0.02 2
431 273 42 TYR HD1 H 6.95 0.02 3
432 273 42 TYR HD2 H 6.93 0.02 3
433 273 42 TYR HE1 H 6.68 0.02 1
434 273 42 TYR C C 169.10 0.3 1
435 273 42 TYR CA C 55.74 0.3 1
436 273 42 TYR CB C 40.56 0.3 1
437 273 42 TYR CD1 C 127.37 0.3 1
438 273 42 TYR CE1 C 112.64 0.3 1
439 273 42 TYR N N 122.22 0.3 1
440 274 43 THR H H 9.23 0.02 1
441 274 43 THR HA H 4.95 0.02 1
442 274 43 THR HB H 3.51 0.02 1
443 274 43 THR HG2 H 1.07 0.02 1
444 274 43 THR C C 167.86 0.3 1
445 274 43 THR CA C 59.19 0.3 1
446 274 43 THR CB C 70.38 0.3 1
447 274 43 THR CG2 C 20.90 0.3 1
448 274 43 THR N N 118.15 0.3 1
449 275 44 VAL H H 9.36 0.02 1
450 275 44 VAL HA H 4.88 0.02 1
451 275 44 VAL HB H 2.09 0.02 1
452 275 44 VAL C C 169.40 0.3 1
453 275 44 VAL CA C 58.37 0.3 1
454 275 44 VAL CB C 30.94 0.3 1
455 275 44 VAL CG1 C 19.51 0.3 1
456 275 44 VAL N N 125.99 0.3 1
457 276 45 SER H H 8.98 0.02 1
458 276 45 SER HA H 5.50 0.02 1
459 276 45 SER HB2 H 3.51 0.02 2
460 276 45 SER HB3 H 3.27 0.02 2
461 276 45 SER C C 167.32 0.3 1
462 276 45 SER CA C 55.84 0.3 1
463 276 45 SER CB C 63.08 0.3 1
464 276 45 SER N N 125.91 0.3 1
465 277 46 VAL H H 8.96 0.02 1
466 277 46 VAL HA H 5.39 0.02 1
467 277 46 VAL HB H 1.67 0.02 1
468 277 46 VAL HG1 H 0.80 0.02 1
469 277 46 VAL HG2 H 0.79 0.02 1
470 277 46 VAL C C 166.30 0.3 1
471 277 46 VAL CA C 56.47 0.3 1
472 277 46 VAL CB C 33.74 0.3 1
473 277 46 VAL CG1 C 19.78 0.3 1
474 277 46 VAL CG2 C 16.95 0.3 1
475 277 46 VAL N N 122.03 0.3 1
476 278 47 PHE H H 8.91 0.02 1
477 278 47 PHE HA H 4.93 0.02 1
478 278 47 PHE HB2 H 3.26 0.02 2
479 278 47 PHE HB3 H 2.57 0.02 2
480 278 47 PHE HD1 H 6.91 0.02 1
481 278 47 PHE HE1 H 7.02 0.02 1
482 278 47 PHE HZ H 7.23 0.02 1
483 278 47 PHE C C 168.79 0.3 1
484 278 47 PHE CA C 54.58 0.3 1
485 278 47 PHE CB C 39.44 0.3 1
486 278 47 PHE N N 128.41 0.3 1
487 279 48 THR H H 8.40 0.02 1
488 279 48 THR HA H 4.74 0.02 1
489 279 48 THR HB H 3.81 0.02 1
490 279 48 THR HG2 H 0.88 0.02 1
491 279 48 THR C C 170.70 0.3 1
492 279 48 THR CA C 57.17 0.3 1
493 279 48 THR CB C 68.46 0.3 1
494 279 48 THR CG2 C 16.41 0.3 1
495 279 48 THR N N 121.70 0.3 1
496 280 49 LYS H H 10.38 0.02 1
497 280 49 LYS HA H 4.46 0.02 1
498 280 49 LYS HB2 H 1.95 0.02 2
499 280 49 LYS HB3 H 1.48 0.02 2
500 280 49 LYS C C 169.05 0.3 1
501 280 49 LYS CA C 53.64 0.3 1
502 280 49 LYS CB C 29.78 0.3 1
503 280 49 LYS CD C 26.84 0.3 1
504 280 49 LYS CE C 39.44 0.3 1
505 280 49 LYS CG C 22.79 0.3 1
506 280 49 LYS N N 130.55 0.3 1
507 281 50 ALA H H 9.02 0.02 1
508 281 50 ALA HA H 3.75 0.02 1
509 281 50 ALA HB H 1.14 0.02 1
510 281 50 ALA C C 169.05 0.3 1
511 281 50 ALA CA C 50.67 0.3 1
512 281 50 ALA CB C 17.14 0.3 1
513 281 50 ALA N N 122.13 0.3 1
514 282 51 ILE H H 8.94 0.02 1
515 282 51 ILE HA H 3.99 0.02 1
516 282 51 ILE HB H 1.64 0.02 1
517 282 51 ILE HD1 H 0.56 0.02 1
518 282 51 ILE HG12 H 1.14 0.02 2
519 282 51 ILE HG13 H 0.95 0.02 2
520 282 51 ILE HG2 H 0.67 0.02 1
521 282 51 ILE C C 171.24 0.3 1
522 282 51 ILE CA C 57.78 0.3 1
523 282 51 ILE CB C 33.25 0.3 1
524 282 51 ILE CD1 C 9.80 0.3 1
525 282 51 ILE CG1 C 24.17 0.3 1
526 282 51 ILE CG2 C 15.27 0.3 1
527 282 51 ILE N N 121.66 0.3 1
528 283 52 ILE H H 8.04 0.02 1
529 283 52 ILE HA H 3.96 0.02 1
530 283 52 ILE HB H 1.71 0.02 1
531 283 52 ILE HD1 H 0.72 0.02 1
532 283 52 ILE HG12 H 1.33 0.02 2
533 283 52 ILE HG13 H 1.03 0.02 2
534 283 52 ILE HG2 H 0.78 0.02 1
535 283 52 ILE C C 171.31 0.3 1
536 283 52 ILE CA C 61.65 0.3 1
537 283 52 ILE CB C 35.57 0.3 1
538 283 52 ILE CD1 C 10.19 0.3 1
539 283 52 ILE CG1 C 25.51 0.3 1
540 283 52 ILE CG2 C 15.04 0.3 1
541 283 52 ILE N N 126.98 0.3 1
542 284 53 SER H H 7.62 0.02 1
543 284 53 SER HA H 4.17 0.02 1
544 284 53 SER HB2 H 3.90 0.02 2
545 284 53 SER HB3 H 3.64 0.02 2
546 284 53 SER C C 168.72 0.3 1
547 284 53 SER CA C 56.29 0.3 1
548 284 53 SER CB C 60.77 0.3 1
549 284 53 SER N N 111.94 0.3 1
550 285 54 GLU H H 7.33 0.02 1
551 285 54 GLU HA H 4.10 0.02 1
552 285 54 GLU HB2 H 1.54 0.02 2
553 285 54 GLU HB3 H 1.79 0.02 2
554 285 54 GLU C C 166.79 0.3 1
555 285 54 GLU CA C 53.05 0.3 1
556 285 54 GLU CB C 26.95 0.3 1
557 285 54 GLU CG C 33.44 0.3 1
558 285 54 GLU N N 124.64 0.3 1
559 286 55 ASN H H 7.98 0.02 1
560 286 55 ASN HA H 4.86 0.02 1
561 286 55 ASN HB2 H 2.72 0.02 2
562 286 55 ASN HB3 H 2.60 0.02 2
563 286 55 ASN HD21 H 7.07 0.02 1
564 286 55 ASN HD22 H 6.37 0.02 1
565 286 55 ASN CA C 46.36 0.3 1
566 286 55 ASN CB C 37.40 0.3 1
567 286 55 ASN N N 121.21 0.3 1
568 286 55 ASN ND2 N 107.83 0.3 1
569 287 56 PRO HA H 4.80 0.02 1
570 287 56 PRO HB2 H 1.82 0.02 2
571 287 56 PRO HB3 H 1.27 0.02 2
572 287 56 PRO HD2 H 3.39 0.02 2
573 287 56 PRO HD3 H 3.33 0.02 2
574 287 56 PRO C C 169.76 0.3 1
575 287 56 PRO CA C 61.27 0.3 1
576 287 56 PRO CB C 33.95 0.3 1
577 287 56 PRO CD C 46.72 0.3 1
578 287 56 PRO CG C 21.76 0.3 1
579 288 57 CYS H H 8.18 0.02 1
580 288 57 CYS HA H 4.45 0.02 1
581 288 57 CYS HB2 H 2.93 0.02 2
582 288 57 CYS HB3 H 2.61 0.02 2
583 288 57 CYS C C 166.15 0.3 1
584 288 57 CYS CA C 54.21 0.3 1
585 288 57 CYS CB C 27.48 0.3 1
586 288 57 CYS N N 113.09 0.3 1
587 289 58 ILE H H 8.16 0.02 1
588 289 58 ILE HA H 4.77 0.02 1
589 289 58 ILE HB H 1.71 0.02 1
590 289 58 ILE HD1 H 0.81 0.02 1
591 289 58 ILE HG12 H 1.45 0.02 2
592 289 58 ILE HG13 H 1.23 0.02 2
593 289 58 ILE HG2 H 0.22 0.02 1
594 289 58 ILE C C 170.62 0.3 1
595 289 58 ILE CA C 55.02 0.3 1
596 289 58 ILE CB C 34.09 0.3 1
597 289 58 ILE CD1 C 10.79 0.3 1
598 289 58 ILE CG1 C 25.51 0.3 1
599 289 58 ILE CG2 C 16.60 0.3 1
600 289 58 ILE N N 121.39 0.3 1
601 290 59 LYS H H 8.60 0.02 1
602 290 59 LYS HA H 4.21 0.02 1
603 290 59 LYS HB2 H 1.32 0.02 2
604 290 59 LYS HB3 H 1.16 0.02 2
605 290 59 LYS C C 168.72 0.3 1
606 290 59 LYS CA C 49.82 0.3 1
607 290 59 LYS CB C 32.11 0.3 1
608 290 59 LYS CD C 25.65 0.3 1
609 290 59 LYS CE C 39.43 0.3 1
610 290 59 LYS CG C 22.08 0.3 1
611 290 59 LYS N N 125.55 0.3 1
612 291 60 HIS H H 8.13 0.02 1
613 291 60 HIS HA H 5.18 0.02 1
614 291 60 HIS HB2 H 2.65 0.02 2
615 291 60 HIS HB3 H 2.39 0.02 2
616 291 60 HIS HD2 H 6.92 0.02 1
617 291 60 HIS HE1 H 7.12 0.02 1
618 291 60 HIS C C 170.06 0.3 1
619 291 60 HIS CA C 51.70 0.3 1
620 291 60 HIS CB C 29.92 0.3 1
621 291 60 HIS CD2 C 115.25 0.3 1
622 291 60 HIS CE1 C 132.00 0.3 1
623 291 60 HIS N N 120.78 0.3 1
624 292 61 TYR H H 9.73 0.02 1
625 292 61 TYR HA H 4.77 0.02 1
626 292 61 TYR HB2 H 2.82 0.02 2
627 292 61 TYR HB3 H 2.64 0.02 2
628 292 61 TYR HE1 H 6.52 0.02 3
629 292 61 TYR HE2 H 6.55 0.02 3
630 292 61 TYR C C 169.92 0.3 1
631 292 61 TYR CA C 53.76 0.3 1
632 292 61 TYR CB C 37.60 0.3 1
633 292 61 TYR CD1 C 127.81 0.3 1
634 292 61 TYR N N 123.20 0.3 1
635 293 62 HIS H H 9.02 0.02 1
636 293 62 HIS HA H 4.74 0.02 1
637 293 62 HIS HD2 H 7.18 0.02 1
638 293 62 HIS HE1 H 7.90 0.02 1
639 293 62 HIS C C 170.07 0.3 1
640 293 62 HIS CA C 54.55 0.3 1
641 293 62 HIS CB C 27.89 0.3 1
642 293 62 HIS CD2 C 114.48 0.3 1
643 293 62 HIS CE1 C 132.11 0.3 1
644 293 62 HIS N N 125.35 0.3 1
645 294 63 ILE H H 8.73 0.02 1
646 294 63 ILE HA H 3.96 0.02 1
647 294 63 ILE HB H 2.10 0.02 1
648 294 63 ILE HD1 H 0.60 0.02 1
649 294 63 ILE HG12 H 1.62 0.02 2
650 294 63 ILE HG13 H 0.60 0.02 2
651 294 63 ILE HG2 H 0.83 0.02 1
652 294 63 ILE C C 170.25 0.3 1
653 294 63 ILE CA C 60.48 0.3 1
654 294 63 ILE CB C 33.27 0.3 1
655 294 63 ILE CD1 C 11.41 0.3 1
656 294 63 ILE CG1 C 25.46 0.3 1
657 294 63 ILE CG2 C 16.00 0.3 1
658 294 63 ILE N N 125.05 0.3 1
659 295 64 LYS H H 8.65 0.02 1
660 295 64 LYS HA H 4.11 0.02 1
661 295 64 LYS HB2 H 1.26 0.02 2
662 295 64 LYS HB3 H 1.15 0.02 2
663 295 64 LYS HE2 H 2.98 0.02 2
664 295 64 LYS HE3 H 2.95 0.02 2
665 295 64 LYS C C 169.20 0.3 1
666 295 64 LYS CA C 52.64 0.3 1
667 295 64 LYS CB C 29.66 0.3 1
668 295 64 LYS CD C 26.25 0.3 1
669 295 64 LYS CE C 40.02 0.3 1
670 295 64 LYS CG C 22.83 0.3 1
671 295 64 LYS N N 131.84 0.3 1
672 296 65 GLU H H 7.90 0.02 1
673 296 65 GLU HA H 5.29 0.02 1
674 296 65 GLU HG2 H 2.18 0.02 2
675 296 65 GLU HG3 H 2.07 0.02 2
676 296 65 GLU C C 173.53 0.3 1
677 296 65 GLU CA C 50.33 0.3 1
678 296 65 GLU CB C 30.37 0.3 1
679 296 65 GLU CG C 33.60 0.3 1
680 296 65 GLU N N 115.76 0.3 1
681 297 66 THR H H 8.55 0.02 1
682 297 66 THR HA H 4.51 0.02 1
683 297 66 THR HB H 4.43 0.02 1
684 297 66 THR HG2 H 1.06 0.02 1
685 297 66 THR C C 168.17 0.3 1
686 297 66 THR CA C 57.68 0.3 1
687 297 66 THR CB C 67.66 0.3 1
688 297 66 THR CG2 C 20.52 0.3 1
689 297 66 THR N N 113.32 0.3 1
690 298 67 ASN H H 8.34 0.02 1
691 298 67 ASN HA H 4.82 0.02 1
692 298 67 ASN HB2 H 2.81 0.02 2
693 298 67 ASN HB3 H 2.63 0.02 2
694 298 67 ASN HD21 H 7.48 0.02 1
695 298 67 ASN HD22 H 6.80 0.02 1
696 298 67 ASN C C 170.59 0.3 1
697 298 67 ASN CA C 49.83 0.3 1
698 298 67 ASN CB C 35.37 0.3 1
699 298 67 ASN N N 114.86 0.3 1
700 298 67 ASN ND2 N 112.43 0.3 1
701 299 68 ASP H H 7.09 0.02 1
702 299 68 ASP HA H 4.30 0.02 1
703 299 68 ASP HB2 H 2.20 0.02 2
704 299 68 ASP HB3 H 2.55 0.02 2
705 299 68 ASP C C 168.20 0.3 1
706 299 68 ASP CA C 51.97 0.3 1
707 299 68 ASP CB C 41.33 0.3 1
708 299 68 ASP N N 117.02 0.3 1
709 300 69 SER H H 8.14 0.02 1
710 300 69 SER HA H 4.54 0.02 1
711 300 69 SER HB2 H 3.64 0.02 2
712 300 69 SER HB3 H 3.47 0.02 2
713 300 69 SER CA C 51.67 0.3 1
714 300 69 SER CB C 61.60 0.3 1
715 300 69 SER N N 112.94 0.3 1
716 301 70 PRO HA H 4.65 0.02 1
717 301 70 PRO HB2 H 2.32 0.02 2
718 301 70 PRO HB3 H 1.98 0.02 2
719 301 70 PRO HD2 H 3.47 0.02 2
720 301 70 PRO HD3 H 3.36 0.02 2
721 301 70 PRO HG2 H 1.73 0.02 2
722 301 70 PRO HG3 H 1.81 0.02 2
723 301 70 PRO C C 170.23 0.3 1
724 301 70 PRO CA C 60.31 0.3 1
725 301 70 PRO CB C 32.14 0.3 1
726 301 70 PRO CD C 47.60 0.3 1
727 301 70 PRO CG C 22.60 0.3 1
728 302 71 LYS H H 8.08 0.02 1
729 302 71 LYS HA H 3.52 0.02 1
730 302 71 LYS HG2 H 1.23 0.02 2
731 302 71 LYS HG3 H 1.44 0.02 2
732 302 71 LYS C C 170.26 0.3 1
733 302 71 LYS CA C 55.51 0.3 1
734 302 71 LYS CB C 30.92 0.3 1
735 302 71 LYS CD C 27.46 0.3 1
736 302 71 LYS CE C 39.69 0.3 1
737 302 71 LYS CG C 21.95 0.3 1
738 302 71 LYS N N 119.22 0.3 1
739 303 72 ARG H H 7.27 0.02 1
740 303 72 ARG HA H 4.46 0.02 1
741 303 72 ARG HB2 H 1.82 0.02 2
742 303 72 ARG HB3 H 1.36 0.02 2
743 303 72 ARG HD2 H 2.90 0.02 2
744 303 72 ARG HD3 H 2.87 0.02 2
745 303 72 ARG HE H 6.79 0.02 1
746 303 72 ARG C C 169.40 0.3 1
747 303 72 ARG CA C 51.91 0.3 1
748 303 72 ARG CB C 30.53 0.3 1
749 303 72 ARG CD C 41.33 0.3 1
750 303 72 ARG CG C 26.17 0.3 1
751 303 72 ARG N N 119.54 0.3 1
752 303 72 ARG NE N 119.27 0.3 1
753 304 73 TYR H H 8.79 0.02 1
754 304 73 TYR HA H 5.71 0.02 1
755 304 73 TYR HB2 H 2.24 0.02 2
756 304 73 TYR HB3 H 2.70 0.02 2
757 304 73 TYR HD1 H 6.74 0.02 3
758 304 73 TYR HD2 H 6.70 0.02 3
759 304 73 TYR HE1 H 6.88 0.02 3
760 304 73 TYR HE2 H 6.86 0.02 3
761 304 73 TYR C C 170.26 0.3 1
762 304 73 TYR CA C 54.92 0.3 1
763 304 73 TYR CB C 40.83 0.3 1
764 304 73 TYR N N 115.29 0.3 1
765 305 74 TYR H H 8.82 0.02 1
766 305 74 TYR HA H 5.19 0.02 1
767 305 74 TYR HB2 H 2.98 0.02 2
768 305 74 TYR HB3 H 3.11 0.02 2
769 305 74 TYR HD1 H 6.33 0.02 3
770 305 74 TYR HD2 H 6.34 0.02 3
771 305 74 TYR HE1 H 6.37 0.02 3
772 305 74 TYR HE2 H 6.38 0.02 3
773 305 74 TYR C C 167.90 0.3 1
774 305 74 TYR CA C 55.34 0.3 1
775 305 74 TYR CB C 38.67 0.3 1
776 305 74 TYR CD1 C 127.85 0.3 1
777 305 74 TYR CE1 C 112.21 0.3 1
778 305 74 TYR N N 116.19 0.3 1
779 306 75 VAL H H 9.90 0.02 1
780 306 75 VAL HA H 4.49 0.02 1
781 306 75 VAL HB H 1.74 0.02 1
782 306 75 VAL HG1 H 0.65 0.02 1
783 306 75 VAL HG2 H 0.47 0.02 1
784 306 75 VAL C C 170.54 0.3 1
785 306 75 VAL CA C 59.74 0.3 1
786 306 75 VAL CB C 30.88 0.3 1
787 306 75 VAL CG1 C 21.50 0.3 1
788 306 75 VAL CG2 C 18.84 0.3 1
789 306 75 VAL N N 114.39 0.3 1
790 307 76 ALA H H 9.31 0.02 1
791 307 76 ALA HA H 4.69 0.02 1
792 307 76 ALA HB H 1.57 0.02 1
793 307 76 ALA C C 171.60 0.3 1
794 307 76 ALA CA C 48.68 0.3 1
795 307 76 ALA CB C 19.04 0.3 1
796 307 76 ALA N N 128.32 0.3 1
797 308 77 GLU H H 8.74 0.02 1
798 308 77 GLU HA H 3.05 0.02 1
799 308 77 GLU HB2 H 1.70 0.02 2
800 308 77 GLU HB3 H 1.63 0.02 2
801 308 77 GLU C C 170.87 0.3 1
802 308 77 GLU CA C 56.92 0.3 1
803 308 77 GLU CB C 26.88 0.3 1
804 308 77 GLU CG C 34.03 0.3 1
805 308 77 GLU N N 121.57 0.3 1
806 309 78 LYS H H 7.76 0.02 1
807 309 78 LYS HA H 3.54 0.02 1
808 309 78 LYS HB2 H 1.27 0.02 2
809 309 78 LYS HB3 H 1.06 0.02 2
810 309 78 LYS HG2 H 0.99 0.02 2
811 309 78 LYS HG3 H 0.82 0.02 2
812 309 78 LYS C C 170.43 0.3 1
813 309 78 LYS CA C 55.01 0.3 1
814 309 78 LYS CB C 29.50 0.3 1
815 309 78 LYS CD C 26.40 0.3 1
816 309 78 LYS CE C 39.33 0.3 1
817 309 78 LYS CG C 22.76 0.3 1
818 309 78 LYS N N 113.69 0.3 1
819 310 79 TYR H H 7.78 0.02 1
820 310 79 TYR HA H 4.26 0.02 1
821 310 79 TYR HB2 H 3.04 0.02 2
822 310 79 TYR HB3 H 2.66 0.02 2
823 310 79 TYR HD1 H 6.80 0.02 3
824 310 79 TYR HD2 H 6.80 0.02 3
825 310 79 TYR HE1 H 6.63 0.02 3
826 310 79 TYR HE2 H 6.65 0.02 3
827 310 79 TYR C C 166.41 0.3 1
828 310 79 TYR CA C 54.23 0.3 1
829 310 79 TYR CB C 36.27 0.3 1
830 310 79 TYR CD1 C 128.13 0.3 1
831 310 79 TYR CE1 C 112.03 0.3 1
832 310 79 TYR N N 120.57 0.3 1
833 311 80 VAL H H 7.18 0.02 1
834 311 80 VAL HA H 4.60 0.02 1
835 311 80 VAL HB H 1.40 0.02 1
836 311 80 VAL HG1 H 0.60 0.02 1
837 311 80 VAL HG2 H 0.38 0.02 1
838 311 80 VAL C C 170.43 0.3 1
839 311 80 VAL CA C 57.52 0.3 1
840 311 80 VAL CB C 30.97 0.3 1
841 311 80 VAL CG1 C 20.60 0.3 1
842 311 80 VAL CG2 C 18.01 0.3 1
843 311 80 VAL N N 120.96 0.3 1
844 312 81 PHE H H 9.28 0.02 1
845 312 81 PHE HA H 4.81 0.02 1
846 312 81 PHE HB2 H 3.18 0.02 2
847 312 81 PHE HB3 H 2.64 0.02 2
848 312 81 PHE HD1 H 7.18 0.02 3
849 312 81 PHE HD2 H 7.16 0.02 3
850 312 81 PHE HE1 H 6.98 0.02 3
851 312 81 PHE HE2 H 6.94 0.02 3
852 312 81 PHE HZ H 6.08 0.02 1
853 312 81 PHE C C 171.45 0.3 1
854 312 81 PHE CA C 54.99 0.3 1
855 312 81 PHE CB C 43.14 0.3 1
856 312 81 PHE N N 121.08 0.3 1
857 313 82 ASP H H 9.16 0.02 1
858 313 82 ASP HA H 4.57 0.02 1
859 313 82 ASP HB2 H 2.51 0.02 1
860 313 82 ASP C C 170.43 0.3 1
861 313 82 ASP CA C 53.94 0.3 1
862 313 82 ASP CB C 38.64 0.3 1
863 313 82 ASP N N 117.87 0.3 1
864 314 83 SER H H 7.59 0.02 1
865 314 83 SER HA H 4.71 0.02 1
866 314 83 SER HB2 H 3.97 0.02 2
867 314 83 SER HB3 H 3.85 0.02 2
868 314 83 SER C C 167.49 0.3 1
869 314 83 SER CA C 53.69 0.3 1
870 314 83 SER CB C 63.90 0.3 1
871 314 83 SER N N 110.49 0.3 1
872 315 84 ILE H H 8.92 0.02 1
873 315 84 ILE HA H 3.48 0.02 1
874 315 84 ILE HB H 1.41 0.02 1
875 315 84 ILE HD1 H 0.40 0.02 1
876 315 84 ILE HG12 H 0.48 0.02 2
877 315 84 ILE HG13 H 0.17 0.02 2
878 315 84 ILE HG2 H 0.40 0.02 1
879 315 84 ILE CA C 63.97 0.3 1
880 315 84 ILE CB C 32.78 0.3 1
881 315 84 ILE CD1 C 11.61 0.3 1
882 315 84 ILE CG1 C 27.91 0.3 1
883 315 84 ILE CG2 C 14.55 0.3 1
884 315 84 ILE N N 120.57 0.3 1
885 316 85 PRO HA H 3.85 0.02 1
886 316 85 PRO HB2 H 1.97 0.02 2
887 316 85 PRO HB3 H 1.56 0.02 2
888 316 85 PRO HD2 H 3.30 0.02 2
889 316 85 PRO HD3 H 3.56 0.02 2
890 316 85 PRO HG2 H 2.09 0.02 2
891 316 85 PRO HG3 H 1.20 0.02 2
892 316 85 PRO C C 173.51 0.3 1
893 316 85 PRO CA C 64.14 0.3 1
894 316 85 PRO CB C 28.29 0.3 1
895 316 85 PRO CD C 46.56 0.3 1
896 316 85 PRO CG C 26.76 0.3 1
897 317 86 LEU H H 7.20 0.02 1
898 317 86 LEU HA H 3.86 0.02 1
899 317 86 LEU HB2 H 1.80 0.02 2
900 317 86 LEU HB3 H 1.46 0.02 2
901 317 86 LEU HD1 H 1.01 0.02 1
902 317 86 LEU HD2 H 0.86 0.02 1
903 317 86 LEU HG H 1.47 0.02 1
904 317 86 LEU C C 172.85 0.3 1
905 317 86 LEU CA C 55.37 0.3 1
906 317 86 LEU CB C 39.26 0.3 1
907 317 86 LEU CD1 C 23.40 0.3 1
908 317 86 LEU CD2 C 20.01 0.3 1
909 317 86 LEU CG C 25.06 0.3 1
910 317 86 LEU N N 116.41 0.3 1
911 318 87 LEU H H 7.11 0.02 1
912 318 87 LEU HA H 2.53 0.02 1
913 318 87 LEU HB2 H 2.01 0.02 2
914 318 87 LEU HB3 H 1.41 0.02 2
915 318 87 LEU HD1 H 1.06 0.02 1
916 318 87 LEU HD2 H 0.52 0.02 1
917 318 87 LEU HG H 1.72 0.02 1
918 318 87 LEU C C 172.67 0.3 1
919 318 87 LEU CA C 55.39 0.3 1
920 318 87 LEU CB C 40.27 0.3 1
921 318 87 LEU CD1 C 26.09 0.3 1
922 318 87 LEU CD2 C 22.43 0.3 1
923 318 87 LEU CG C 24.49 0.3 1
924 318 87 LEU N N 124.14 0.3 1
925 319 88 ILE H H 7.88 0.02 1
926 319 88 ILE HA H 2.95 0.02 1
927 319 88 ILE HB H 1.22 0.02 1
928 319 88 ILE HD1 H -0.26 0.02 1
929 319 88 ILE HG12 H 0.87 0.02 2
930 319 88 ILE HG13 H -0.70 0.02 2
931 319 88 ILE HG2 H -0.47 0.02 1
932 319 88 ILE C C 172.02 0.3 1
933 319 88 ILE CA C 58.34 0.3 1
934 319 88 ILE CB C 31.92 0.3 1
935 319 88 ILE CD1 C 5.46 0.3 1
936 319 88 ILE CG1 C 22.42 0.3 1
937 319 88 ILE CG2 C 13.48 0.3 1
938 319 88 ILE N N 119.22 0.3 1
939 320 89 GLN H H 7.73 0.02 1
940 320 89 GLN HA H 3.96 0.02 1
941 320 89 GLN HB2 H 2.01 0.02 2
942 320 89 GLN HB3 H 1.94 0.02 2
943 320 89 GLN HE21 H 7.38 0.02 1
944 320 89 GLN HE22 H 6.76 0.02 1
945 320 89 GLN HG2 H 2.35 0.02 2
946 320 89 GLN HG3 H 2.27 0.02 2
947 320 89 GLN C C 173.38 0.3 1
948 320 89 GLN CA C 56.23 0.3 1
949 320 89 GLN CB C 26.13 0.3 1
950 320 89 GLN CG C 31.79 0.3 1
951 320 89 GLN N N 116.67 0.3 1
952 320 89 GLN NE2 N 110.89 0.3 1
953 321 90 TYR H H 7.52 0.02 1
954 321 90 TYR HA H 3.83 0.02 1
955 321 90 TYR HB2 H 2.58 0.02 2
956 321 90 TYR HB3 H 2.20 0.02 2
957 321 90 TYR HD1 H 6.19 0.02 3
958 321 90 TYR HD2 H 6.15 0.02 3
959 321 90 TYR HE1 H 6.84 0.02 3
960 321 90 TYR HE2 H 6.89 0.02 3
961 321 90 TYR C C 173.73 0.3 1
962 321 90 TYR CA C 59.83 0.3 1
963 321 90 TYR CB C 36.42 0.3 1
964 321 90 TYR N N 118.63 0.3 1
965 322 91 HIS H H 7.62 0.02 1
966 322 91 HIS HA H 4.50 0.02 1
967 322 91 HIS HB2 H 2.90 0.02 2
968 322 91 HIS HB3 H 2.49 0.02 2
969 322 91 HIS HD1 H 10.81 0.02 1
970 322 91 HIS HD2 H 6.75 0.02 1
971 322 91 HIS HE1 H 7.54 0.02 1
972 322 91 HIS C C 170.08 0.3 1
973 322 91 HIS CA C 55.38 0.3 1
974 322 91 HIS CB C 25.27 0.3 1
975 322 91 HIS CD2 C 112.79 0.3 1
976 322 91 HIS CE1 C 132.71 0.3 1
977 322 91 HIS N N 116.83 0.3 1
978 323 92 GLN H H 7.60 0.02 1
979 323 92 GLN HA H 4.37 0.02 1
980 323 92 GLN HB2 H 1.82 0.02 2
981 323 92 GLN HB3 H 1.39 0.02 2
982 323 92 GLN HE21 H 6.95 0.02 1
983 323 92 GLN HE22 H 6.75 0.02 1
984 323 92 GLN HG2 H 1.62 0.02 1
985 323 92 GLN C C 171.82 0.3 1
986 323 92 GLN CA C 54.90 0.3 1
987 323 92 GLN CB C 27.47 0.3 1
988 323 92 GLN CG C 31.76 0.3 1
989 323 92 GLN N N 119.35 0.3 1
990 323 92 GLN NE2 N 109.02 0.3 1
991 324 93 TYR H H 6.76 0.02 1
992 324 93 TYR HA H 4.28 0.02 1
993 324 93 TYR HB2 H 2.44 0.02 2
994 324 93 TYR HB3 H 2.93 0.02 2
995 324 93 TYR HD1 H 7.00 0.02 1
996 324 93 TYR HE1 H 6.62 0.02 1
997 324 93 TYR C C 169.55 0.3 1
998 324 93 TYR CA C 55.70 0.3 1
999 324 93 TYR CB C 37.54 0.3 1
1000 324 93 TYR CD1 C 127.74 0.3 1
1001 324 93 TYR CE1 C 112.42 0.3 1
1002 324 93 TYR N N 115.09 0.3 1
1003 325 94 ASN H H 7.54 0.02 1
1004 325 94 ASN HA H 4.47 0.02 1
1005 325 94 ASN HB2 H 1.87 0.02 2
1006 325 94 ASN HB3 H 1.42 0.02 2
1007 325 94 ASN HD21 H 6.83 0.02 1
1008 325 94 ASN HD22 H 6.74 0.02 1
1009 325 94 ASN C C 168.17 0.3 1
1010 325 94 ASN CA C 49.33 0.3 1
1011 325 94 ASN CB C 38.70 0.3 1
1012 325 94 ASN N N 117.89 0.3 1
1013 325 94 ASN ND2 N 117.04 0.3 1
1014 326 95 GLY H H 8.66 0.02 1
1015 326 95 GLY C C 171.04 0.3 1
1016 326 95 GLY CA C 43.82 0.3 1
1017 326 95 GLY N N 109.78 0.3 1
1018 327 96 GLY H H 8.18 0.02 1
1019 327 96 GLY HA2 H 4.32 0.02 2
1020 327 96 GLY HA3 H 3.69 0.02 2
1021 327 96 GLY C C 168.26 0.3 1
1022 327 96 GLY CA C 43.90 0.3 1
1023 327 96 GLY N N 107.41 0.3 1
1024 328 97 GLY H H 8.23 0.02 1
1025 328 97 GLY HA2 H 4.21 0.02 2
1026 328 97 GLY HA3 H 3.64 0.02 2
1027 328 97 GLY C C 169.85 0.3 1
1028 328 97 GLY CA C 42.40 0.3 1
1029 328 97 GLY N N 106.61 0.3 1
1030 329 98 LEU H H 7.63 0.02 1
1031 329 98 LEU HA H 4.14 0.02 1
1032 329 98 LEU HB2 H 1.65 0.02 2
1033 329 98 LEU HB3 H 1.05 0.02 2
1034 329 98 LEU HD1 H 0.03 0.02 1
1035 329 98 LEU HD2 H -0.38 0.02 1
1036 329 98 LEU HG H 1.08 0.02 1
1037 329 98 LEU C C 172.86 0.3 1
1038 329 98 LEU CA C 51.30 0.3 1
1039 329 98 LEU CB C 40.31 0.3 1
1040 329 98 LEU CD1 C 21.46 0.3 1
1041 329 98 LEU CD2 C 17.78 0.3 1
1042 329 98 LEU CG C 24.08 0.3 1
1043 329 98 LEU N N 119.24 0.3 1
1044 330 99 VAL H H 7.41 0.02 1
1045 330 99 VAL HA H 3.79 0.02 1
1046 330 99 VAL HB H 2.03 0.02 1
1047 330 99 VAL HG1 H 0.74 0.02 1
1048 330 99 VAL CA C 60.94 0.3 1
1049 330 99 VAL CB C 29.28 0.3 1
1050 330 99 VAL CG1 C 18.09 0.3 1
1051 330 99 VAL N N 114.84 0.3 1
1052 331 100 THR H H 6.94 0.02 1
1053 331 100 THR HA H 4.21 0.02 1
1054 331 100 THR HB H 3.89 0.02 1
1055 331 100 THR HG2 H 1.02 0.02 1
1056 331 100 THR C C 165.68 0.3 1
1057 331 100 THR CA C 56.88 0.3 1
1058 331 100 THR CB C 67.30 0.3 1
1059 331 100 THR CG2 C 18.30 0.3 1
1060 331 100 THR N N 112.88 0.3 1
1061 332 101 ARG H H 7.40 0.02 1
1062 332 101 ARG HA H 3.97 0.02 1
1063 332 101 ARG HG2 H 1.23 0.02 2
1064 332 101 ARG HG3 H 1.07 0.02 2
1065 332 101 ARG C C 170.27 0.3 1
1066 332 101 ARG CA C 53.46 0.3 1
1067 332 101 ARG CB C 28.78 0.3 1
1068 332 101 ARG CD C 41.15 0.3 1
1069 332 101 ARG CG C 24.86 0.3 1
1070 332 101 ARG N N 120.12 0.3 1
1071 333 102 LEU H H 7.34 0.02 1
1072 333 102 LEU HA H 3.61 0.02 1
1073 333 102 LEU HB2 H 0.53 0.02 2
1074 333 102 LEU HB3 H -1.20 0.02 2
1075 333 102 LEU HD1 H -0.01 0.02 1
1076 333 102 LEU HD2 H -0.09 0.02 1
1077 333 102 LEU HG H 0.94 0.02 1
1078 333 102 LEU C C 169.73 0.3 1
1079 333 102 LEU CA C 50.83 0.3 1
1080 333 102 LEU CB C 34.16 0.3 1
1081 333 102 LEU CD1 C 18.33 0.3 1
1082 333 102 LEU CD2 C 23.41 0.3 1
1083 333 102 LEU CG C 22.39 0.3 1
1084 333 102 LEU N N 119.70 0.3 1
1085 334 103 ARG H H 8.19 0.02 1
1086 334 103 ARG HA H 4.11 0.02 1
1087 334 103 ARG C C 171.63 0.3 1
1088 334 103 ARG CA C 55.21 0.3 1
1089 334 103 ARG CB C 31.20 0.3 1
1090 334 103 ARG CD C 40.56 0.3 1
1091 334 103 ARG CG C 24.96 0.3 1
1092 334 103 ARG N N 122.27 0.3 1
1093 335 104 TYR H H 7.60 0.02 1
1094 335 104 TYR HA H 5.16 0.02 1
1095 335 104 TYR HB2 H 2.91 0.02 2
1096 335 104 TYR HB3 H 2.46 0.02 2
1097 335 104 TYR HD1 H 6.92 0.02 1
1098 335 104 TYR HE1 H 6.78 0.02 1
1099 335 104 TYR CA C 51.85 0.3 1
1100 335 104 TYR CB C 37.71 0.3 1
1101 335 104 TYR N N 117.95 0.3 1
1102 336 105 PRO HA H 3.49 0.02 1
1103 336 105 PRO HB2 H 1.66 0.02 2
1104 336 105 PRO HB3 H 1.55 0.02 2
1105 336 105 PRO HD2 H 3.69 0.02 2
1106 336 105 PRO HD3 H 3.77 0.02 2
1107 336 105 PRO HG2 H 1.95 0.02 2
1108 336 105 PRO HG3 H 2.14 0.02 2
1109 336 105 PRO C C 171.29 0.3 1
1110 336 105 PRO CA C 59.54 0.3 1
1111 336 105 PRO CB C 30.10 0.3 1
1112 336 105 PRO CD C 48.22 0.3 1
1113 336 105 PRO CG C 24.66 0.3 1
1114 337 106 VAL H H 8.16 0.02 1
1115 337 106 VAL HA H 3.94 0.02 1
1116 337 106 VAL HB H 1.52 0.02 1
1117 337 106 VAL HG1 H 0.90 0.02 1
1118 337 106 VAL HG2 H 0.56 0.02 1
1119 337 106 VAL C C 168.53 0.3 1
1120 337 106 VAL CA C 59.38 0.3 1
1121 337 106 VAL CB C 30.66 0.3 1
1122 337 106 VAL CG1 C 20.65 0.3 1
1123 337 106 VAL CG2 C 18.67 0.3 1
1124 337 106 VAL N N 124.78 0.3 1
1125 338 107 CYS H H 8.20 0.02 1
1126 338 107 CYS HA H 4.63 0.02 1
1127 338 107 CYS HB2 H 2.82 0.02 2
1128 338 107 CYS HB3 H 2.71 0.02 2
1129 338 107 CYS C C 169.91 0.3 1
1130 338 107 CYS CA C 54.83 0.3 1
1131 338 107 CYS CB C 26.09 0.3 1
1132 338 107 CYS N N 124.32 0.3 1
1133 339 108 GLY H H 8.48 0.02 1
1134 339 108 GLY HA2 H 3.91 0.02 2
1135 339 108 GLY HA3 H 3.51 0.02 2
1136 339 108 GLY C C 168.01 0.3 1
1137 339 108 GLY CA C 42.95 0.3 1
1138 339 108 GLY N N 112.34 0.3 1
stop_
save_
save_assigned_chem_shift_list_SH2_35%_bound_1
_Saveframe_category assigned_chemical_shifts
_Details
;
SH2 domain at 35% bound
3.4mM 14N 12C
1.5mM 15N 13C
;
loop_
_Software_label
$CARA
stop_
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC'
'3D HNCO'
'3D HNCACB'
'3D HBHA(CO)NH'
'3D HCCH-TOCSY'
'3D 1H-15N TOCSY'
(HB)CB(CGCDCE)HE
(HB)CB(CGCD)HD
stop_
loop_
_Sample_label
$SH3_35%_bound
$SH2_35%_bound
stop_
_Sample_conditions_label $isotropic_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name Itk_SH3_domain
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 169 1 GLY H H 8.57 0.02 1
2 169 1 GLY CA C 40.91 0.3 1
3 169 1 GLY N N 107.98 0.3 1
4 170 2 SER HA H 4.48 0.02 1
5 170 2 SER CA C 53.34 0.3 1
6 170 2 SER CB C 61.22 0.3 1
7 171 3 PRO HA H 4.28 0.02 1
8 171 3 PRO HB2 H 2.16 0.02 2
9 171 3 PRO HB3 H 1.76 0.02 2
10 171 3 PRO HG2 H 1.89 0.02 2
11 171 3 PRO HG3 H 1.85 0.02 2
12 171 3 PRO C C 174.29 0.3 1
13 171 3 PRO CA C 61.25 0.3 1
14 171 3 PRO CB C 29.41 0.3 1
15 171 3 PRO CD C 48.13 0.3 1
16 171 3 PRO CG C 24.81 0.3 1
17 172 4 GLU H H 8.32 0.02 1
18 172 4 GLU HA H 4.08 0.02 1
19 172 4 GLU HB2 H 1.76 0.02 2
20 172 4 GLU HB3 H 1.92 0.02 2
21 172 4 GLU HG2 H 2.18 0.02 2
22 172 4 GLU HG3 H 2.12 0.02 2
23 172 4 GLU C C 173.56 0.3 1
24 172 4 GLU CA C 54.43 0.3 1
25 172 4 GLU CB C 27.26 0.3 1
26 172 4 GLU CG C 33.70 0.3 1
27 172 4 GLU N N 119.35 0.3 1
28 173 5 GLU H H 8.03 0.02 1
29 173 5 GLU HA H 4.25 0.02 1
30 173 5 GLU HG2 H 2.10 0.02 2
31 173 5 GLU HG3 H 2.07 0.02 2
32 173 5 GLU C C 173.22 0.3 1
33 173 5 GLU CA C 54.39 0.3 1
34 173 5 GLU CB C 28.11 0.3 1
35 173 5 GLU CG C 33.73 0.3 1
36 173 5 GLU N N 120.55 0.3 1
37 174 6 THR H H 8.55 0.02 1
38 174 6 THR HA H 4.27 0.02 1
39 174 6 THR HB H 4.01 0.02 1
40 174 6 THR HG2 H 1.05 0.02 1
41 174 6 THR C C 170.17 0.3 1
42 174 6 THR CA C 59.95 0.3 1
43 174 6 THR CB C 67.50 0.3 1
44 174 6 THR CG2 C 19.17 0.3 1
45 174 6 THR N N 119.00 0.3 1
46 175 7 LEU H H 8.43 0.02 1
47 175 7 LEU HA H 5.06 0.02 1
48 175 7 LEU HB2 H 1.59 0.02 2
49 175 7 LEU HB3 H 1.08 0.02 2
50 175 7 LEU HD1 H 0.64 0.02 1
51 175 7 LEU HD2 H 0.34 0.02 1
52 175 7 LEU HG H 1.42 0.02 1
53 175 7 LEU C C 174.37 0.3 1
54 175 7 LEU CA C 51.34 0.3 1
55 175 7 LEU CB C 41.99 0.3 1
56 175 7 LEU CD1 C 22.94 0.3 1
57 175 7 LEU CD2 C 21.55 0.3 1
58 175 7 LEU CG C 25.09 0.3 1
59 175 7 LEU N N 127.13 0.3 1
60 176 8 VAL H H 9.20 0.02 1
61 176 8 VAL HA H 5.11 0.02 1
62 176 8 VAL HB H 2.02 0.02 1
63 176 8 VAL HG1 H 0.84 0.02 1
64 176 8 VAL HG2 H 0.84 0.02 1
65 176 8 VAL C C 170.92 0.3 1
66 176 8 VAL CA C 55.44 0.3 1
67 176 8 VAL CB C 33.01 0.3 1
68 176 8 VAL CG1 C 18.09 0.3 1
69 176 8 VAL CG2 C 20.76 0.3 1
70 176 8 VAL N N 114.51 0.3 1
71 177 9 ILE H H 9.26 0.02 1
72 177 9 ILE HA H 5.00 0.02 1
73 177 9 ILE HB H 1.47 0.02 1
74 177 9 ILE HD1 H 0.70 0.02 1
75 177 9 ILE HG12 H 1.31 0.02 2
76 177 9 ILE HG13 H 0.94 0.02 2
77 177 9 ILE HG2 H 0.72 0.02 1
78 177 9 ILE C C 173.31 0.3 1
79 177 9 ILE CA C 56.04 0.3 1
80 177 9 ILE CB C 38.73 0.3 1
81 177 9 ILE CD1 C 11.18 0.3 1
82 177 9 ILE CG1 C 25.59 0.3 1
83 177 9 ILE CG2 C 15.03 0.3 1
84 177 9 ILE N N 120.63 0.3 1
85 178 10 ALA H H 8.14 0.02 1
86 178 10 ALA HA H 5.02 0.02 1
87 178 10 ALA HB H 1.58 0.02 1
88 178 10 ALA C C 176.10 0.3 1
89 178 10 ALA CA C 48.68 0.3 1
90 178 10 ALA CB C 17.41 0.3 1
91 178 10 ALA N N 125.35 0.3 1
92 179 11 LEU H H 9.27 0.02 1
93 179 11 LEU HA H 3.82 0.02 1
94 179 11 LEU HB2 H 0.86 0.02 2
95 179 11 LEU HB3 H 0.49 0.02 2
96 179 11 LEU HD1 H 0.58 0.02 1
97 179 11 LEU HD2 H 0.53 0.02 1
98 179 11 LEU HG H 1.17 0.02 1
99 179 11 LEU C C 172.83 0.3 1
100 179 11 LEU CA C 52.95 0.3 1
101 179 11 LEU CB C 41.34 0.3 1
102 179 11 LEU CD1 C 22.71 0.3 1
103 179 11 LEU CD2 C 19.89 0.3 1
104 179 11 LEU CG C 24.03 0.3 1
105 179 11 LEU N N 125.92 0.3 1
106 180 12 TYR H H 6.95 0.02 1
107 180 12 TYR HA H 4.59 0.02 1
108 180 12 TYR HB2 H 3.02 0.02 2
109 180 12 TYR HB3 H 2.26 0.02 2
110 180 12 TYR C C 170.94 0.3 1
111 180 12 TYR CA C 50.96 0.3 1
112 180 12 TYR CB C 39.78 0.3 1
113 180 12 TYR N N 111.35 0.3 1
114 181 13 ASP H H 8.15 0.02 1
115 181 13 ASP HA H 4.51 0.02 1
116 181 13 ASP HB2 H 2.57 0.02 2
117 181 13 ASP HB3 H 2.48 0.02 2
118 181 13 ASP C C 173.29 0.3 1
119 181 13 ASP CA C 51.89 0.3 1
120 181 13 ASP CB C 39.09 0.3 1
121 181 13 ASP N N 117.63 0.3 1
122 182 14 TYR H H 8.65 0.02 1
123 182 14 TYR HA H 4.82 0.02 1
124 182 14 TYR C C 171.14 0.3 1
125 182 14 TYR CA C 54.94 0.3 1
126 182 14 TYR CB C 38.98 0.3 1
127 182 14 TYR N N 121.64 0.3 1
128 183 15 GLN H H 7.88 0.02 1
129 183 15 GLN HA H 4.36 0.02 1
130 183 15 GLN HB2 H 1.75 0.02 2
131 183 15 GLN HB3 H 1.67 0.02 2
132 183 15 GLN HE21 H 7.44 0.02 1
133 183 15 GLN HE22 H 6.67 0.02 1
134 183 15 GLN C C 171.20 0.3 1
135 183 15 GLN CA C 51.63 0.3 1
136 183 15 GLN CB C 26.83 0.3 1
137 183 15 GLN CG C 30.87 0.3 1
138 183 15 GLN N N 126.05 0.3 1
139 183 15 GLN NE2 N 111.92 0.3 1
140 184 16 THR H H 7.77 0.02 1
141 184 16 THR HA H 4.22 0.02 1
142 184 16 THR HB H 3.84 0.02 1
143 184 16 THR HG2 H 0.85 0.02 1
144 184 16 THR C C 169.07 0.3 1
145 184 16 THR CA C 56.94 0.3 1
146 184 16 THR CB C 66.05 0.3 1
147 184 16 THR CG2 C 16.99 0.3 1
148 184 16 THR N N 115.12 0.3 1
149 185 17 ASN H H 8.59 0.02 1
150 185 17 ASN HA H 4.80 0.02 1
151 185 17 ASN HB2 H 2.75 0.02 2
152 185 17 ASN HB3 H 2.52 0.02 2
153 185 17 ASN HD21 H 7.42 0.02 1
154 185 17 ASN HD22 H 6.73 0.02 1
155 185 17 ASN C C 172.01 0.3 1
156 185 17 ASN CA C 49.56 0.3 1
157 185 17 ASN CB C 37.30 0.3 1
158 185 17 ASN N N 122.67 0.3 1
159 185 17 ASN ND2 N 112.99 0.3 1
160 186 18 ASP H H 8.37 0.02 1
161 186 18 ASP HA H 4.72 0.02 1
162 186 18 ASP HB2 H 2.40 0.02 2
163 186 18 ASP HB3 H 2.29 0.02 2
164 186 18 ASP CA C 49.41 0.3 1
165 186 18 ASP CB C 40.44 0.3 1
166 186 18 ASP N N 125.63 0.3 1
167 187 19 PRO HA H 4.41 0.02 1
168 187 19 PRO HB2 H 2.30 0.02 2
169 187 19 PRO HB3 H 1.94 0.02 2
170 187 19 PRO HD2 H 3.86 0.02 2
171 187 19 PRO HD3 H 3.68 0.02 2
172 187 19 PRO C C 174.97 0.3 1
173 187 19 PRO CA C 61.85 0.3 1
174 187 19 PRO CB C 29.77 0.3 1
175 187 19 PRO CD C 48.71 0.3 1
176 187 19 PRO CG C 24.55 0.3 1
177 188 20 GLN H H 8.82 0.02 1
178 188 20 GLN HA H 4.46 0.02 1
179 188 20 GLN HB2 H 2.21 0.02 2
180 188 20 GLN HB3 H 1.99 0.02 2
181 188 20 GLN HE21 H 7.59 0.02 1
182 188 20 GLN HE22 H 6.71 0.02 1
183 188 20 GLN C C 174.07 0.3 1
184 188 20 GLN CA C 53.44 0.3 1
185 188 20 GLN CB C 27.07 0.3 1
186 188 20 GLN CG C 32.19 0.3 1
187 188 20 GLN N N 115.81 0.3 1
188 188 20 GLN NE2 N 112.43 0.3 1
189 189 21 GLU H H 7.87 0.02 1
190 189 21 GLU HA H 5.27 0.02 1
191 189 21 GLU HB2 H 2.31 0.02 2
192 189 21 GLU HB3 H 2.15 0.02 2
193 189 21 GLU C C 171.58 0.3 1
194 189 21 GLU CA C 52.39 0.3 1
195 189 21 GLU CB C 31.37 0.3 1
196 189 21 GLU CG C 34.33 0.3 1
197 189 21 GLU N N 120.38 0.3 1
198 190 22 LEU H H 8.07 0.02 1
199 190 22 LEU HA H 4.36 0.02 1
200 190 22 LEU HB2 H 1.29 0.02 2
201 190 22 LEU HB3 H 0.48 0.02 2
202 190 22 LEU HD1 H 0.70 0.02 1
203 190 22 LEU HD2 H 0.66 0.02 1
204 190 22 LEU HG H 1.70 0.02 1
205 190 22 LEU C C 170.93 0.3 1
206 190 22 LEU CA C 50.44 0.3 1
207 190 22 LEU CB C 42.94 0.3 1
208 190 22 LEU CD1 C 22.08 0.3 1
209 190 22 LEU CD2 C 24.41 0.3 1
210 190 22 LEU CG C 23.31 0.3 1
211 190 22 LEU N N 123.04 0.3 1
212 191 23 ALA H H 7.77 0.02 1
213 191 23 ALA HA H 4.30 0.02 1
214 191 23 ALA HB H 1.34 0.02 1
215 191 23 ALA C C 174.83 0.3 1
216 191 23 ALA CA C 49.65 0.3 1
217 191 23 ALA CB C 16.32 0.3 1
218 191 23 ALA N N 124.77 0.3 1
219 192 24 LEU H H 8.53 0.02 1
220 192 24 LEU HA H 4.94 0.02 1
221 192 24 LEU HB2 H 1.89 0.02 2
222 192 24 LEU HB3 H 1.13 0.02 2
223 192 24 LEU HD1 H 0.57 0.02 1
224 192 24 LEU HD2 H -0.10 0.02 1
225 192 24 LEU HG H 1.71 0.02 1
226 192 24 LEU C C 175.11 0.3 1
227 192 24 LEU CA C 50.02 0.3 1
228 192 24 LEU CB C 42.37 0.3 1
229 192 24 LEU CD1 C 23.42 0.3 1
230 192 24 LEU CD2 C 18.44 0.3 1
231 192 24 LEU CG C 23.90 0.3 1
232 192 24 LEU N N 117.04 0.3 1
233 193 25 ARG H H 8.26 0.02 1
234 193 25 ARG HA H 4.84 0.02 1
235 193 25 ARG HB2 H 1.70 0.02 2
236 193 25 ARG HB3 H 1.57 0.02 2
237 193 25 ARG HG2 H 1.51 0.02 2
238 193 25 ARG HG3 H 1.57 0.02 2
239 193 25 ARG C C 171.57 0.3 1
240 193 25 ARG CA C 51.00 0.3 1
241 193 25 ARG CB C 29.93 0.3 1
242 193 25 ARG CD C 40.57 0.3 1
243 193 25 ARG CG C 24.67 0.3 1
244 193 25 ARG N N 123.50 0.3 1
245 193 25 ARG NH1 N 85.21 0.3 1
246 194 26 CYS H H 8.89 0.02 1
247 194 26 CYS HA H 3.24 0.02 1
248 194 26 CYS C C 172.11 0.3 1
249 194 26 CYS CA C 58.74 0.3 1
250 194 26 CYS CB C 24.00 0.3 1
251 194 26 CYS N N 123.10 0.3 1
252 195 27 ASP H H 8.86 0.02 1
253 195 27 ASP HA H 4.15 0.02 1
254 195 27 ASP HB2 H 3.14 0.02 2
255 195 27 ASP HB3 H 2.71 0.02 2
256 195 27 ASP C C 172.53 0.3 1
257 195 27 ASP CA C 55.06 0.3 1
258 195 27 ASP CB C 37.07 0.3 1
259 195 27 ASP N N 120.74 0.3 1
260 196 28 GLU H H 8.28 0.02 1
261 196 28 GLU HA H 4.18 0.02 1
262 196 28 GLU C C 170.91 0.3 1
263 196 28 GLU CA C 54.05 0.3 1
264 196 28 GLU CB C 27.26 0.3 1
265 196 28 GLU CG C 34.44 0.3 1
266 196 28 GLU N N 122.61 0.3 1
267 197 29 GLU H H 7.75 0.02 1
268 197 29 GLU HA H 5.05 0.02 1
269 197 29 GLU HG2 H 2.07 0.02 2
270 197 29 GLU HG3 H 1.86 0.02 2
271 197 29 GLU C C 172.34 0.3 1
272 197 29 GLU CA C 51.65 0.3 1
273 197 29 GLU CB C 29.81 0.3 1
274 197 29 GLU CG C 33.92 0.3 1
275 197 29 GLU N N 119.28 0.3 1
276 198 30 TYR H H 9.11 0.02 1
277 198 30 TYR HA H 4.41 0.02 1
278 198 30 TYR HB2 H 2.68 0.02 2
279 198 30 TYR HB3 H 2.27 0.02 2
280 198 30 TYR C C 171.55 0.3 1
281 198 30 TYR CA C 53.79 0.3 1
282 198 30 TYR CB C 39.45 0.3 1
283 198 30 TYR N N 119.17 0.3 1
284 199 31 TYR H H 9.19 0.02 1
285 199 31 TYR HA H 4.78 0.02 1
286 199 31 TYR HB2 H 2.89 0.02 2
287 199 31 TYR HB3 H 2.70 0.02 2
288 199 31 TYR C C 173.57 0.3 1
289 199 31 TYR CA C 54.93 0.3 1
290 199 31 TYR CB C 36.36 0.3 1
291 199 31 TYR N N 119.57 0.3 1
292 200 32 LEU H H 8.78 0.02 1
293 200 32 LEU HA H 4.31 0.02 1
294 200 32 LEU HB2 H 1.74 0.02 2
295 200 32 LEU HB3 H 1.01 0.02 2
296 200 32 LEU HD1 H 0.19 0.02 1
297 200 32 LEU HD2 H 0.40 0.02 1
298 200 32 LEU HG H 0.99 0.02 1
299 200 32 LEU C C 172.64 0.3 1
300 200 32 LEU CA C 52.20 0.3 1
301 200 32 LEU CB C 40.01 0.3 1
302 200 32 LEU CD1 C 22.40 0.3 1
303 200 32 LEU CD2 C 21.36 0.3 1
304 200 32 LEU CG C 24.31 0.3 1
305 200 32 LEU N N 124.64 0.3 1
306 201 33 LEU H H 8.79 0.02 1
307 201 33 LEU HA H 4.37 0.02 1
308 201 33 LEU HB2 H 1.33 0.02 2
309 201 33 LEU HB3 H 1.16 0.02 2
310 201 33 LEU HD1 H 0.63 0.02 1
311 201 33 LEU HD2 H 0.59 0.02 1
312 201 33 LEU HG H 1.41 0.02 1
313 201 33 LEU C C 174.91 0.3 1
314 201 33 LEU CA C 52.88 0.3 1
315 201 33 LEU CB C 39.66 0.3 1
316 201 33 LEU CD1 C 23.37 0.3 1
317 201 33 LEU CD2 C 19.28 0.3 1
318 201 33 LEU CG C 24.47 0.3 1
319 201 33 LEU N N 127.53 0.3 1
320 202 34 ASP H H 7.42 0.02 1
321 202 34 ASP HA H 4.64 0.02 1
322 202 34 ASP C C 172.52 0.3 1
323 202 34 ASP CA C 52.11 0.3 1
324 202 34 ASP CB C 40.81 0.3 1
325 202 34 ASP N N 114.90 0.3 1
326 203 35 SER H H 8.96 0.02 1
327 203 35 SER HA H 4.25 0.02 1
328 203 35 SER HB2 H 3.19 0.02 2
329 203 35 SER HB3 H 2.16 0.02 2
330 203 35 SER C C 171.52 0.3 1
331 203 35 SER CA C 54.28 0.3 1
332 203 35 SER CB C 59.68 0.3 1
333 203 35 SER N N 123.77 0.3 1
334 204 36 SER H H 8.51 0.02 1
335 204 36 SER HA H 3.98 0.02 1
336 204 36 SER HB2 H 3.88 0.02 2
337 204 36 SER HB3 H 3.85 0.02 2
338 204 36 SER C C 172.96 0.3 1
339 204 36 SER CA C 59.31 0.3 1
340 204 36 SER CB C 60.67 0.3 1
341 204 36 SER N N 118.69 0.3 1
342 205 37 GLU H H 8.77 0.02 1
343 205 37 GLU HA H 4.56 0.02 1
344 205 37 GLU HG2 H 2.38 0.02 2
345 205 37 GLU HG3 H 2.27 0.02 2
346 205 37 GLU C C 173.99 0.3 1
347 205 37 GLU CA C 52.94 0.3 1
348 205 37 GLU CB C 27.15 0.3 1
349 205 37 GLU CG C 34.02 0.3 1
350 205 37 GLU N N 123.11 0.3 1
351 206 38 ILE H H 8.13 0.02 1
352 206 38 ILE HA H 3.77 0.02 1
353 206 38 ILE HB H 1.49 0.02 1
354 206 38 ILE HD1 H 0.72 0.02 1
355 206 38 ILE HG12 H 1.31 0.02 2
356 206 38 ILE HG13 H 1.01 0.02 2
357 206 38 ILE HG2 H 0.27 0.02 1
358 206 38 ILE C C 176.12 0.3 1
359 206 38 ILE CA C 62.00 0.3 1
360 206 38 ILE CB C 35.53 0.3 1
361 206 38 ILE CD1 C 10.00 0.3 1
362 206 38 ILE CG1 C 25.10 0.3 1
363 206 38 ILE CG2 C 13.84 0.3 1
364 206 38 ILE N N 117.03 0.3 1
365 207 39 HIS H H 8.46 0.02 1
366 207 39 HIS HA H 4.19 0.02 1
367 207 39 HIS HB2 H 2.96 0.02 2
368 207 39 HIS HB3 H 2.71 0.02 2
369 207 39 HIS HD1 H 6.62 0.02 1
370 207 39 HIS HD2 H 6.77 0.02 1
371 207 39 HIS HE1 H 7.56 0.02 1
372 207 39 HIS C C 173.02 0.3 1
373 207 39 HIS CA C 55.49 0.3 1
374 207 39 HIS CB C 29.18 0.3 1
375 207 39 HIS CD2 C 117.45 0.3 1
376 207 39 HIS CE1 C 135.91 0.3 1
377 207 39 HIS N N 116.55 0.3 1
378 208 40 TRP H H 7.11 0.02 1
379 208 40 TRP HA H 4.83 0.02 1
380 208 40 TRP HB2 H 2.86 0.02 2
381 208 40 TRP HB3 H 2.68 0.02 2
382 208 40 TRP HD1 H 7.00 0.02 1
383 208 40 TRP HE1 H 10.06 0.02 1
384 208 40 TRP HE3 H 6.91 0.02 1
385 208 40 TRP HH2 H 7.09 0.02 1
386 208 40 TRP HZ2 H 7.22 0.02 1
387 208 40 TRP HZ3 H 6.48 0.02 1
388 208 40 TRP C C 171.26 0.3 1
389 208 40 TRP CA C 53.52 0.3 1
390 208 40 TRP CB C 29.81 0.3 1
391 208 40 TRP CD1 C 124.56 0.3 1
392 208 40 TRP CE3 C 116.16 0.3 1
393 208 40 TRP CH2 C 122.60 0.3 1
394 208 40 TRP CZ2 C 111.85 0.3 1
395 208 40 TRP CZ3 C 118.22 0.3 1
396 208 40 TRP N N 119.72 0.3 1
397 208 40 TRP NE1 N 129.51 0.3 1
398 209 41 TRP H H 9.23 0.02 1
399 209 41 TRP HA H 5.39 0.02 1
400 209 41 TRP HB2 H 2.83 0.02 2
401 209 41 TRP HB3 H 2.67 0.02 2
402 209 41 TRP HD1 H 7.18 0.02 1
403 209 41 TRP HE1 H 9.62 0.02 1
404 209 41 TRP HE3 H 7.08 0.02 1
405 209 41 TRP HH2 H 6.99 0.02 1
406 209 41 TRP HZ2 H 7.42 0.02 1
407 209 41 TRP HZ3 H 6.59 0.02 1
408 209 41 TRP C C 172.08 0.3 1
409 209 41 TRP CA C 50.44 0.3 1
410 209 41 TRP CB C 29.62 0.3 1
411 209 41 TRP CD1 C 121.21 0.3 1
412 209 41 TRP CE3 C 122.02 0.3 1
413 209 41 TRP CH2 C 117.70 0.3 1
414 209 41 TRP CZ2 C 111.84 0.3 1
415 209 41 TRP CZ3 C 118.46 0.3 1
416 209 41 TRP N N 124.04 0.3 1
417 209 41 TRP NE1 N 128.46 0.3 1
418 210 42 ARG H H 8.81 0.02 1
419 210 42 ARG HA H 4.42 0.02 1
420 210 42 ARG HB2 H 1.61 0.02 2
421 210 42 ARG HB3 H 1.22 0.02 2
422 210 42 ARG HG2 H 1.02 0.02 2
423 210 42 ARG HG3 H 0.72 0.02 2
424 210 42 ARG C C 172.58 0.3 1
425 210 42 ARG CA C 52.81 0.3 1
426 210 42 ARG CB C 29.32 0.3 1
427 210 42 ARG CD C 40.30 0.3 1
428 210 42 ARG CG C 25.78 0.3 1
429 210 42 ARG N N 123.41 0.3 1
430 210 42 ARG NH1 N 83.17 0.3 1
431 211 43 VAL H H 8.89 0.02 1
432 211 43 VAL HA H 5.36 0.02 1
433 211 43 VAL HB H 2.02 0.02 1
434 211 43 VAL HG1 H 0.75 0.02 1
435 211 43 VAL HG2 H 0.56 0.02 1
436 211 43 VAL C C 170.48 0.3 1
437 211 43 VAL CA C 56.19 0.3 1
438 211 43 VAL CB C 34.09 0.3 1
439 211 43 VAL CG1 C 20.26 0.3 1
440 211 43 VAL CG2 C 16.33 0.3 1
441 211 43 VAL N N 121.44 0.3 1
442 212 44 GLN H H 8.91 0.02 1
443 212 44 GLN HA H 5.61 0.02 1
444 212 44 GLN HB2 H 2.11 0.02 2
445 212 44 GLN HB3 H 1.89 0.02 2
446 212 44 GLN HE21 H 7.58 0.02 1
447 212 44 GLN HE22 H 6.60 0.02 1
448 212 44 GLN HG2 H 2.75 0.02 2
449 212 44 GLN HG3 H 2.08 0.02 2
450 212 44 GLN C C 172.98 0.3 1
451 212 44 GLN CA C 50.81 0.3 1
452 212 44 GLN CB C 32.44 0.3 1
453 212 44 GLN CG C 31.65 0.3 1
454 212 44 GLN N N 119.20 0.3 1
455 212 44 GLN NE2 N 111.65 0.3 1
456 213 45 ASP H H 9.17 0.02 1
457 213 45 ASP HA H 4.97 0.02 1
458 213 45 ASP HB2 H 3.55 0.02 2
459 213 45 ASP HB3 H 2.88 0.02 2
460 213 45 ASP C C 175.57 0.3 1
461 213 45 ASP CA C 49.92 0.3 1
462 213 45 ASP CB C 40.39 0.3 1
463 213 45 ASP N N 125.56 0.3 1
464 214 46 LYS H H 8.86 0.02 1
465 214 46 LYS HA H 4.10 0.02 1
466 214 46 LYS HB2 H 1.89 0.02 2
467 214 46 LYS HB3 H 1.72 0.02 2
468 214 46 LYS C C 174.13 0.3 1
469 214 46 LYS CA C 55.74 0.3 1
470 214 46 LYS CB C 28.87 0.3 1
471 214 46 LYS CD C 26.45 0.3 1
472 214 46 LYS CE C 39.26 0.3 1
473 214 46 LYS CG C 22.39 0.3 1
474 214 46 LYS N N 117.32 0.3 1
475 215 47 ASN H H 8.24 0.02 1
476 215 47 ASN HA H 4.79 0.02 1
477 215 47 ASN HB2 H 2.77 0.02 2
478 215 47 ASN HB3 H 2.61 0.02 2
479 215 47 ASN HD21 H 7.73 0.02 1
480 215 47 ASN HD22 H 6.90 0.02 1
481 215 47 ASN C C 172.46 0.3 1
482 215 47 ASN CA C 50.43 0.3 1
483 215 47 ASN CB C 37.10 0.3 1
484 215 47 ASN N N 117.03 0.3 1
485 215 47 ASN ND2 N 114.42 0.3 1
486 216 48 GLY H H 7.96 0.02 1
487 216 48 GLY HA2 H 4.10 0.02 2
488 216 48 GLY HA3 H 3.41 0.02 2
489 216 48 GLY C C 171.73 0.3 1
490 216 48 GLY CA C 42.80 0.3 1
491 216 48 GLY N N 107.55 0.3 1
492 217 49 HIS H H 8.50 0.02 1
493 217 49 HIS HA H 4.61 0.02 1
494 217 49 HIS HB2 H 3.21 0.02 2
495 217 49 HIS HB3 H 3.08 0.02 2
496 217 49 HIS HD1 H 7.69 0.02 1
497 217 49 HIS HD2 H 7.14 0.02 1
498 217 49 HIS HE1 H 8.06 0.02 1
499 217 49 HIS C C 171.24 0.3 1
500 217 49 HIS CA C 53.44 0.3 1
501 217 49 HIS CB C 26.73 0.3 1
502 217 49 HIS CD2 C 117.54 0.3 1
503 217 49 HIS CE1 C 134.25 0.3 1
504 217 49 HIS N N 123.11 0.3 1
505 218 50 GLU H H 8.60 0.02 1
506 218 50 GLU HA H 5.68 0.02 1
507 218 50 GLU HB2 H 1.83 0.02 2
508 218 50 GLU HB3 H 1.72 0.02 2
509 218 50 GLU C C 173.37 0.3 1
510 218 50 GLU CA C 51.36 0.3 1
511 218 50 GLU CB C 32.01 0.3 1
512 218 50 GLU CG C 33.54 0.3 1
513 218 50 GLU N N 120.37 0.3 1
514 219 51 GLY H H 8.49 0.02 1
515 219 51 GLY HA2 H 3.79 0.02 2
516 219 51 GLY HA3 H 3.65 0.02 2
517 219 51 GLY C C 168.05 0.3 1
518 219 51 GLY CA C 42.53 0.3 1
519 219 51 GLY N N 106.33 0.3 1
520 220 52 TYR H H 8.78 0.02 1
521 220 52 TYR HA H 5.22 0.02 1
522 220 52 TYR HB2 H 2.81 0.02 2
523 220 52 TYR HB3 H 2.47 0.02 2
524 220 52 TYR C C 172.70 0.3 1
525 220 52 TYR CA C 56.49 0.3 1
526 220 52 TYR CB C 38.49 0.3 1
527 220 52 TYR N N 118.11 0.3 1
528 221 53 ALA H H 9.35 0.02 1
529 221 53 ALA HA H 4.75 0.02 1
530 221 53 ALA HB H 1.08 0.02 1
531 221 53 ALA CA C 47.01 0.3 1
532 221 53 ALA CB C 18.81 0.3 1
533 221 53 ALA N N 122.25 0.3 1
534 222 54 PRO HA H 3.46 0.02 1
535 222 54 PRO HB2 H 1.08 0.02 2
536 222 54 PRO HB3 H 1.01 0.02 2
537 222 54 PRO HD2 H 2.38 0.02 2
538 222 54 PRO HD3 H 2.04 0.02 2
539 222 54 PRO HG2 H 0.32 0.02 2
540 222 54 PRO HG3 H 0.27 0.02 2
541 222 54 PRO C C 175.42 0.3 1
542 222 54 PRO CA C 59.05 0.3 1
543 222 54 PRO CB C 28.11 0.3 1
544 222 54 PRO CD C 47.17 0.3 1
545 222 54 PRO CG C 24.42 0.3 1
546 223 55 SER H H 7.56 0.02 1
547 223 55 SER HA H 2.62 0.02 1
548 223 55 SER HB2 H 1.80 0.02 2
549 223 55 SER HB3 H 1.61 0.02 2
550 223 55 SER C C 173.93 0.3 1
551 223 55 SER CA C 57.60 0.3 1
552 223 55 SER CB C 57.45 0.3 1
553 223 55 SER N N 121.75 0.3 1
554 224 56 SER H H 8.02 0.02 1
555 224 56 SER HA H 3.97 0.02 1
556 224 56 SER HB2 H 3.75 0.02 2
557 224 56 SER HB3 H 3.89 0.02 2
558 224 56 SER C C 172.38 0.3 1
559 224 56 SER CA C 57.35 0.3 1
560 224 56 SER CB C 60.19 0.3 1
561 224 56 SER N N 115.18 0.3 1
562 225 57 TYR H H 7.45 0.02 1
563 225 57 TYR HA H 4.43 0.02 1
564 225 57 TYR HB2 H 3.11 0.02 2
565 225 57 TYR HB3 H 2.84 0.02 2
566 225 57 TYR C C 171.47 0.3 1
567 225 57 TYR CA C 55.18 0.3 1
568 225 57 TYR CB C 35.61 0.3 1
569 225 57 TYR N N 121.76 0.3 1
570 226 58 LEU H H 7.29 0.02 1
571 226 58 LEU HA H 5.23 0.02 1
572 226 58 LEU HB2 H 1.58 0.02 2
573 226 58 LEU HB3 H 1.04 0.02 2
574 226 58 LEU HD1 H 0.63 0.02 1
575 226 58 LEU HD2 H 0.56 0.02 1
576 226 58 LEU HG H 1.27 0.02 1
577 226 58 LEU C C 172.40 0.3 1
578 226 58 LEU CA C 51.15 0.3 1
579 226 58 LEU CB C 44.74 0.3 1
580 226 58 LEU CD1 C 25.09 0.3 1
581 226 58 LEU CD2 C 20.46 0.3 1
582 226 58 LEU CG C 23.31 0.3 1
583 226 58 LEU N N 120.93 0.3 1
584 227 59 VAL H H 8.48 0.02 1
585 227 59 VAL HA H 4.59 0.02 1
586 227 59 VAL HB H 1.92 0.02 1
587 227 59 VAL HG1 H 0.91 0.02 1
588 227 59 VAL HG2 H 0.80 0.02 1
589 227 59 VAL C C 171.70 0.3 1
590 227 59 VAL CA C 56.85 0.3 1
591 227 59 VAL CB C 33.19 0.3 1
592 227 59 VAL CG1 C 18.02 0.3 1
593 227 59 VAL CG2 C 18.26 0.3 1
594 227 59 VAL N N 115.55 0.3 1
595 228 60 GLU H H 8.92 0.02 1
596 228 60 GLU HA H 4.30 0.02 1
597 228 60 GLU HG2 H 2.19 0.02 2
598 228 60 GLU HG3 H 2.08 0.02 2
599 228 60 GLU C C 173.57 0.3 1
600 228 60 GLU CA C 55.28 0.3 1
601 228 60 GLU CB C 27.61 0.3 1
602 228 60 GLU CG C 34.37 0.3 1
603 228 60 GLU N N 124.86 0.3 1
604 229 61 LYS H H 8.30 0.02 1
605 229 61 LYS HA H 4.08 0.02 1
606 229 61 LYS HB2 H 1.67 0.02 2
607 229 61 LYS HB3 H 1.26 0.02 2
608 229 61 LYS HD2 H 1.46 0.02 2
609 229 61 LYS HD3 H 1.43 0.02 2
610 229 61 LYS HE2 H 2.81 0.02 2
611 229 61 LYS HE3 H 2.78 0.02 2
612 229 61 LYS C C 173.43 0.3 1
613 229 61 LYS CA C 54.22 0.3 1
614 229 61 LYS CB C 31.39 0.3 1
615 229 61 LYS CD C 27.44 0.3 1
616 229 61 LYS CE C 39.59 0.3 1
617 229 61 LYS CG C 22.66 0.3 1
618 229 61 LYS N N 125.78 0.3 1
619 230 62 SER H H 8.55 0.02 1
620 230 62 SER HA H 4.67 0.02 1
621 230 62 SER HB2 H 3.79 0.02 2
622 230 62 SER HB3 H 3.72 0.02 2
623 230 62 SER CA C 53.68 0.3 1
624 230 62 SER CB C 60.67 0.3 1
625 230 62 SER N N 121.10 0.3 1
626 231 63 PRO HA H 4.35 0.02 1
627 231 63 PRO HB2 H 2.14 0.02 2
628 231 63 PRO HB3 H 1.89 0.02 2
629 231 63 PRO HD2 H 3.63 0.02 2
630 231 63 PRO HD3 H 3.59 0.02 2
631 231 63 PRO C C 173.22 0.3 1
632 231 63 PRO CA C 60.82 0.3 1
633 231 63 PRO CB C 29.42 0.3 1
634 231 63 PRO CD C 48.10 0.3 1
635 231 63 PRO CG C 24.53 0.3 1
stop_
save_
save_assigned_chem_shift_list_SH2_77%_bound_2
_Saveframe_category assigned_chemical_shifts
_Details
;
SH2 domain at 35% bound
1.5mM 15N 13C
3.4mM 14N 12C
;
loop_
_Software_label
$CARA
stop_
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC'
'3D HNCO'
'3D 1H-15N TOCSY'
(HB)CB(CGCD)HD
(HB)CB(CGCDCE)HE
'3D HBHA(CO)NH'
'3D HCCH-TOCSY'
stop_
loop_
_Sample_label
$SH2_77%_bound
$SH3_77%_bound
stop_
_Sample_conditions_label $isotropic_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name Itk_SH2_domain
_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
1 232 1 ASN HA H 4.60 0.02 1
2 232 1 ASN HB2 H 2.69 0.02 2
3 232 1 ASN HB3 H 2.65 0.02 2
4 232 1 ASN HD21 H 7.61 0.02 1
5 232 1 ASN HD22 H 6.60 0.02 1
6 232 1 ASN CA C 50.51 0.3 1
7 232 1 ASN CB C 36.32 0.3 1
8 232 1 ASN ND2 N 112.39 0.3 1
9 233 2 ASN HA H 4.57 0.02 1
10 233 2 ASN HB2 H 2.80 0.02 2
11 233 2 ASN HB3 H 2.74 0.02 2
12 233 2 ASN HD21 H 6.85 0.02 1
13 233 2 ASN HD22 H 7.52 0.02 1
14 233 2 ASN CA C 50.83 0.3 1
15 233 2 ASN CB C 35.61 0.3 1
16 233 2 ASN ND2 N 111.79 0.3 1
17 234 3 LEU H H 8.32 0.02 1
18 234 3 LEU HA H 3.90 0.02 1
19 234 3 LEU HB2 H 0.64 0.02 2
20 234 3 LEU HB3 H 0.59 0.02 2
21 234 3 LEU HD1 H -0.19 0.02 1
22 234 3 LEU HD2 H 0.24 0.02 1
23 234 3 LEU HG H 1.08 0.02 1
24 234 3 LEU CA C 53.89 0.3 1
25 234 3 LEU CB C 37.74 0.3 1
26 234 3 LEU CD1 C 22.15 0.3 1
27 234 3 LEU CD2 C 19.79 0.3 1
28 234 3 LEU CG C 23.61 0.3 1
29 234 3 LEU N N 122.07 0.3 1
30 235 4 GLU H H 8.09 0.02 1
31 235 4 GLU HA H 4.12 0.02 1
32 235 4 GLU HB2 H 2.04 0.02 2
33 235 4 GLU HB3 H 1.93 0.02 2
34 235 4 GLU CA C 56.41 0.3 1
35 235 4 GLU CB C 26.56 0.3 1
36 235 4 GLU CG C 34.92 0.3 1
37 235 4 GLU N N 113.76 0.3 1
38 236 5 THR H H 7.36 0.02 1
39 236 5 THR HA H 3.88 0.02 1
40 236 5 THR HB H 3.83 0.02 1
41 236 5 THR HG2 H 0.81 0.02 1
42 236 5 THR CA C 59.94 0.3 1
43 236 5 THR CB C 66.58 0.3 1
44 236 5 THR CG2 C 18.79 0.3 1
45 236 5 THR N N 108.79 0.3 1
46 237 6 TYR H H 7.40 0.02 1
47 237 6 TYR HA H 3.97 0.02 1
48 237 6 TYR HB2 H 1.26 0.02 2
49 237 6 TYR HB3 H 0.53 0.02 2
50 237 6 TYR HD1 H 6.72 0.02 3
51 237 6 TYR HD2 H 6.75 0.02 3
52 237 6 TYR HE1 H 6.63 0.02 3
53 237 6 TYR HE2 H 6.57 0.02 3
54 237 6 TYR CA C 55.58 0.3 1
55 237 6 TYR CB C 35.03 0.3 1
56 237 6 TYR CD1 C 127.29 0.3 1
57 237 6 TYR N N 120.72 0.3 1
58 238 7 GLU H H 9.04 0.02 1
59 238 7 GLU HA H 3.86 0.02 1
60 238 7 GLU HB2 H 1.90 0.02 2
61 238 7 GLU HB3 H 1.79 0.02 2
62 238 7 GLU CA C 55.77 0.3 1
63 238 7 GLU CB C 26.89 0.3 1
64 238 7 GLU CG C 33.34 0.3 1
65 238 7 GLU N N 122.65 0.3 1
66 239 8 TRP H H 6.04 0.02 1
67 239 8 TRP HA H 4.19 0.02 1
68 239 8 TRP HB2 H 3.34 0.02 2
69 239 8 TRP HB3 H 2.51 0.02 2
70 239 8 TRP HD1 H 6.37 0.02 1
71 239 8 TRP HE1 H 10.80 0.02 1
72 239 8 TRP HE3 H 7.13 0.02 1
73 239 8 TRP HH2 H 6.94 0.02 1
74 239 8 TRP HZ2 H 6.40 0.02 1
75 239 8 TRP HZ3 H 5.98 0.02 1
76 239 8 TRP CA C 50.52 0.3 1
77 239 8 TRP CB C 27.06 0.3 1
78 239 8 TRP CD1 C 114.38 0.3 1
79 239 8 TRP CE3 C 126.42 0.3 1
80 239 8 TRP CH2 C 125.89 0.3 1
81 239 8 TRP CZ2 C 109.79 0.3 1
82 239 8 TRP CZ3 C 117.79 0.3 1
83 239 8 TRP N N 107.76 0.3 1
84 239 8 TRP NE1 N 133.37 0.3 1
85 240 9 TYR H H 7.32 0.02 1
86 240 9 TYR HA H 5.41 0.02 1
87 240 9 TYR HB2 H 2.57 0.02 2
88 240 9 TYR HB3 H 2.77 0.02 2
89 240 9 TYR HD1 H 6.72 0.02 3
90 240 9 TYR HD2 H 6.75 0.02 3
91 240 9 TYR HE1 H 6.72 0.02 3
92 240 9 TYR HE2 H 6.70 0.02 3
93 240 9 TYR CA C 54.01 0.3 1
94 240 9 TYR CB C 35.21 0.3 1
95 240 9 TYR CD1 C 127.45 0.3 1
96 240 9 TYR N N 122.43 0.3 1
97 241 10 ASN H H 8.61 0.02 1
98 241 10 ASN HA H 4.60 0.02 1
99 241 10 ASN HB2 H 2.48 0.02 2
100 241 10 ASN HB3 H 2.34 0.02 2
101 241 10 ASN HD21 H 6.57 0.02 1
102 241 10 ASN HD22 H 7.90 0.02 1
103 241 10 ASN CA C 48.88 0.3 1
104 241 10 ASN CB C 38.97 0.3 1
105 241 10 ASN N N 128.15 0.3 1
106 241 10 ASN ND2 N 113.84 0.3 1
107 242 11 LYS H H 7.40 0.02 1
108 242 11 LYS HA H 3.71 0.02 1
109 242 11 LYS HG2 H 1.37 0.02 2
110 242 11 LYS HG3 H 1.33 0.02 2
111 242 11 LYS CA C 54.66 0.3 1
112 242 11 LYS CB C 30.28 0.3 1
113 242 11 LYS CD C 27.09 0.3 1
114 242 11 LYS CE C 39.61 0.3 1
115 242 11 LYS CG C 21.84 0.3 1
116 242 11 LYS N N 121.78 0.3 1
117 243 12 SER H H 8.29 0.02 1
118 243 12 SER HA H 4.17 0.02 1
119 243 12 SER HB2 H 3.85 0.02 2
120 243 12 SER HB3 H 3.81 0.02 2
121 243 12 SER CA C 56.59 0.3 1
122 243 12 SER CB C 59.83 0.3 1
123 243 12 SER N N 115.14 0.3 1
124 244 13 ILE H H 7.45 0.02 1
125 244 13 ILE HA H 4.29 0.02 1
126 244 13 ILE HB H 1.60 0.02 1
127 244 13 ILE HG12 H 1.32 0.02 2
128 244 13 ILE HG13 H 1.17 0.02 2
129 244 13 ILE HG2 H 0.76 0.02 1
130 244 13 ILE CA C 57.87 0.3 1
131 244 13 ILE CB C 37.17 0.3 1
132 244 13 ILE CD1 C 11.38 0.3 1
133 244 13 ILE CG1 C 25.27 0.3 1
134 244 13 ILE CG2 C 14.91 0.3 1
135 244 13 ILE N N 120.01 0.3 1
136 245 14 SER H H 8.06 0.02 1
137 245 14 SER HA H 4.40 0.02 1
138 245 14 SER HB2 H 4.21 0.02 2
139 245 14 SER HB3 H 3.94 0.02 2
140 245 14 SER CA C 54.58 0.3 1
141 245 14 SER CB C 62.90 0.3 1
142 245 14 SER N N 121.64 0.3 1
143 246 15 ARG H H 8.92 0.02 1
144 246 15 ARG HA H 3.43 0.02 1
145 246 15 ARG HB2 H 1.56 0.02 2
146 246 15 ARG HB3 H 1.78 0.02 2
147 246 15 ARG HG2 H 1.15 0.02 2
148 246 15 ARG HG3 H 0.65 0.02 2
149 246 15 ARG CA C 58.05 0.3 1
150 246 15 ARG CB C 27.83 0.3 1
151 246 15 ARG CD C 40.61 0.3 1
152 246 15 ARG CG C 24.80 0.3 1
153 246 15 ARG N N 122.06 0.3 1
154 247 16 ASP H H 8.35 0.02 1
155 247 16 ASP HA H 4.17 0.02 1
156 247 16 ASP HB2 H 2.44 0.02 2
157 247 16 ASP HB3 H 2.47 0.02 2
158 247 16 ASP CA C 54.61 0.3 1
159 247 16 ASP CB C 37.92 0.3 1
160 247 16 ASP N N 115.45 0.3 1
161 248 17 LYS H H 7.55 0.02 1
162 248 17 LYS HA H 3.92 0.02 1
163 248 17 LYS HD2 H 1.63 0.02 2
164 248 17 LYS HD3 H 1.58 0.02 2
165 248 17 LYS CA C 55.92 0.3 1
166 248 17 LYS CB C 29.45 0.3 1
167 248 17 LYS CD C 26.21 0.3 1
168 248 17 LYS CE C 39.53 0.3 1
169 248 17 LYS CG C 22.79 0.3 1
170 248 17 LYS N N 121.07 0.3 1
171 249 18 ALA H H 8.53 0.02 1
172 249 18 ALA HA H 3.73 0.02 1
173 249 18 ALA HB H 1.42 0.02 1
174 249 18 ALA CA C 52.97 0.3 1
175 249 18 ALA CB C 16.78 0.3 1
176 249 18 ALA N N 121.99 0.3 1
177 250 19 GLU H H 8.25 0.02 1
178 250 19 GLU HA H 3.70 0.02 1
179 250 19 GLU HB2 H 2.19 0.02 2
180 250 19 GLU HB3 H 1.93 0.02 2
181 250 19 GLU HG2 H 2.93 0.02 2
182 250 19 GLU HG3 H 1.95 0.02 2
183 250 19 GLU CA C 58.32 0.3 1
184 250 19 GLU CB C 26.21 0.3 1
185 250 19 GLU CG C 34.87 0.3 1
186 250 19 GLU N N 114.11 0.3 1
187 251 20 LYS H H 7.45 0.02 1
188 251 20 LYS HA H 3.82 0.02 1
189 251 20 LYS HB2 H 1.81 0.02 2
190 251 20 LYS HB3 H 1.76 0.02 2
191 251 20 LYS HD2 H 1.57 0.02 2
192 251 20 LYS HD3 H 1.48 0.02 2
193 251 20 LYS HE2 H 2.87 0.02 2
194 251 20 LYS HE3 H 2.84 0.02 2
195 251 20 LYS HG2 H 1.39 0.02 2
196 251 20 LYS HG3 H 1.32 0.02 2
197 251 20 LYS CA C 56.95 0.3 1
198 251 20 LYS CB C 29.46 0.3 1
199 251 20 LYS CD C 26.06 0.3 1
200 251 20 LYS CE C 39.69 0.3 1
201 251 20 LYS CG C 22.45 0.3 1
202 251 20 LYS N N 118.15 0.3 1
203 252 21 LEU H H 8.03 0.02 1
204 252 21 LEU HA H 3.93 0.02 1
205 252 21 LEU HB2 H 1.65 0.02 2
206 252 21 LEU HB3 H 1.12 0.02 2
207 252 21 LEU HD1 H 0.66 0.02 1
208 252 21 LEU HD2 H 0.64 0.02 1
209 252 21 LEU HG H 1.60 0.02 1
210 252 21 LEU CA C 55.13 0.3 1
211 252 21 LEU CB C 39.77 0.3 1
212 252 21 LEU CD1 C 20.87 0.3 1
213 252 21 LEU CD2 C 22.99 0.3 1
214 252 21 LEU CG C 24.44 0.3 1
215 252 21 LEU N N 117.68 0.3 1
216 253 22 LEU H H 8.06 0.02 1
217 253 22 LEU HA H 3.86 0.02 1
218 253 22 LEU HB2 H 1.99 0.02 2
219 253 22 LEU HB3 H 1.19 0.02 2
220 253 22 LEU HD1 H 0.58 0.02 1
221 253 22 LEU HD2 H 0.63 0.02 1
222 253 22 LEU HG H 1.79 0.02 1
223 253 22 LEU CA C 55.48 0.3 1
224 253 22 LEU CB C 40.01 0.3 1
225 253 22 LEU CD1 C 20.33 0.3 1
226 253 22 LEU CD2 C 24.25 0.3 1
227 253 22 LEU CG C 24.25 0.3 1
228 253 22 LEU N N 118.71 0.3 1
229 254 23 LEU H H 8.87 0.02 1
230 254 23 LEU HA H 3.87 0.02 1
231 254 23 LEU HB2 H 1.82 0.02 2
232 254 23 LEU HB3 H 1.39 0.02 2
233 254 23 LEU HD1 H 0.63 0.02 1
234 254 23 LEU HD2 H 0.74 0.02 1
235 254 23 LEU HG H 1.65 0.02 1
236 254 23 LEU CA C 55.68 0.3 1
237 254 23 LEU CB C 39.04 0.3 1
238 254 23 LEU CD1 C 20.22 0.3 1
239 254 23 LEU CD2 C 20.84 0.3 1
240 254 23 LEU CG C 24.25 0.3 1
241 254 23 LEU N N 122.23 0.3 1
242 255 24 ASP H H 8.11 0.02 1
243 255 24 ASP HA H 4.17 0.02 1
244 255 24 ASP HB2 H 2.63 0.02 2
245 255 24 ASP HB3 H 2.44 0.02 2
246 255 24 ASP CA C 53.91 0.3 1
247 255 24 ASP CB C 37.71 0.3 1
248 255 24 ASP N N 117.47 0.3 1
249 256 25 THR H H 7.24 0.02 1
250 256 25 THR HA H 3.77 0.02 1
251 256 25 THR HB H 3.88 0.02 1
252 256 25 THR HG2 H 1.06 0.02 1
253 256 25 THR CA C 63.07 0.3 1
254 256 25 THR CB C 65.96 0.3 1
255 256 25 THR CG2 C 18.48 0.3 1
256 256 25 THR N N 112.88 0.3 1
257 257 26 GLY H H 7.01 0.02 1
258 257 26 GLY HA2 H 3.39 0.02 2
259 257 26 GLY HA3 H 2.86 0.02 2
260 257 26 GLY CA C 44.44 0.3 1
261 257 26 GLY N N 105.35 0.3 1
262 258 27 LYS H H 6.08 0.02 1
263 258 27 LYS HA H 4.23 0.02 1
264 258 27 LYS HB2 H 0.89 0.02 2
265 258 27 LYS HB3 H 1.31 0.02 2
266 258 27 LYS HE2 H 2.34 0.02 2
267 258 27 LYS HE3 H 2.31 0.02 2
268 258 27 LYS CA C 51.55 0.3 1
269 258 27 LYS CB C 32.52 0.3 1
270 258 27 LYS CD C 26.08 0.3 1
271 258 27 LYS CE C 39.05 0.3 1
272 258 27 LYS CG C 21.42 0.3 1
273 258 27 LYS N N 117.19 0.3 1
274 259 28 GLU H H 8.66 0.02 1
275 259 28 GLU HA H 3.87 0.02 1
276 259 28 GLU CA C 55.30 0.3 1
277 259 28 GLU CB C 27.42 0.3 1
278 259 28 GLU CG C 32.73 0.3 1
279 259 28 GLU N N 124.82 0.3 1
280 260 29 GLY H H 8.91 0.02 1
281 260 29 GLY HA2 H 4.33 0.02 2
282 260 29 GLY HA3 H 3.75 0.02 2
283 260 29 GLY CA C 44.37 0.3 1
284 260 29 GLY N N 114.02 0.3 1
285 261 30 ALA H H 8.51 0.02 1
286 261 30 ALA HA H 5.60 0.02 1
287 261 30 ALA HB H 1.40 0.02 1
288 261 30 ALA CA C 49.60 0.3 1
289 261 30 ALA CB C 16.02 0.3 1
290 261 30 ALA N N 125.86 0.3 1
291 262 31 PHE H H 8.86 0.02 1
292 262 31 PHE HA H 5.97 0.02 1
293 262 31 PHE HB2 H 2.77 0.02 2
294 262 31 PHE HB3 H 2.88 0.02 2
295 262 31 PHE HD1 H 7.34 0.02 3
296 262 31 PHE HD2 H 6.48 0.02 3
297 262 31 PHE HE1 H 6.54 0.02 3
298 262 31 PHE HE2 H 6.53 0.02 3
299 262 31 PHE CA C 53.36 0.3 1
300 262 31 PHE CB C 42.05 0.3 1
301 262 31 PHE N N 120.07 0.3 1
302 263 32 MET H H 8.67 0.02 1
303 263 32 MET HA H 4.73 0.02 1
304 263 32 MET HB2 H 2.50 0.02 2
305 263 32 MET HB3 H 2.05 0.02 2
306 263 32 MET HE H 1.80 0.02 1
307 263 32 MET HG2 H 2.34 0.02 2
308 263 32 MET HG3 H 2.03 0.02 2
309 263 32 MET CA C 52.10 0.3 1
310 263 32 MET CB C 34.52 0.3 1
311 263 32 MET CE C 13.89 0.3 1
312 263 32 MET CG C 26.95 0.3 1
313 263 32 MET N N 111.21 0.3 1
314 264 33 VAL H H 9.28 0.02 1
315 264 33 VAL HA H 5.22 0.02 1
316 264 33 VAL HB H 2.22 0.02 1
317 264 33 VAL HG1 H 1.00 0.02 1
318 264 33 VAL HG2 H 0.78 0.02 1
319 264 33 VAL CA C 58.92 0.3 1
320 264 33 VAL CB C 31.07 0.3 1
321 264 33 VAL CG1 C 19.65 0.3 1
322 264 33 VAL CG2 C 21.91 0.3 1
323 264 33 VAL N N 120.29 0.3 1
324 265 34 ARG H H 9.48 0.02 1
325 265 34 ARG HA H 5.31 0.02 1
326 265 34 ARG HB2 H 2.10 0.02 2
327 265 34 ARG HB3 H 1.37 0.02 2
328 265 34 ARG HD2 H 2.99 0.02 2
329 265 34 ARG HD3 H 2.57 0.02 2
330 265 34 ARG HE H 7.28 0.02 1
331 265 34 ARG CA C 50.41 0.3 1
332 265 34 ARG CB C 31.15 0.3 1
333 265 34 ARG CD C 41.33 0.3 1
334 265 34 ARG CG C 23.67 0.3 1
335 265 34 ARG N N 124.14 0.3 1
336 265 34 ARG NE N 118.52 0.3 1
337 266 35 ASP H H 8.92 0.02 1
338 266 35 ASP HA H 4.74 0.02 1
339 266 35 ASP HB2 H 2.77 0.02 2
340 266 35 ASP HB3 H 2.58 0.02 2
341 266 35 ASP CA C 52.95 0.3 1
342 266 35 ASP CB C 38.07 0.3 1
343 266 35 ASP N N 122.28 0.3 1
344 267 36 SER H H 8.06 0.02 1
345 267 36 SER HA H 4.57 0.02 1
346 267 36 SER CA C 53.70 0.3 1
347 267 36 SER CB C 60.58 0.3 1
348 267 36 SER N N 118.01 0.3 1
349 268 37 ARG H H 8.88 0.02 1
350 268 37 ARG HA H 3.92 0.02 1
351 268 37 ARG CA C 56.09 0.3 1
352 268 37 ARG CB C 27.50 0.3 1
353 268 37 ARG CD C 40.70 0.3 1
354 268 37 ARG CG C 24.41 0.3 1
355 268 37 ARG N N 123.10 0.3 1
356 269 38 THR H H 8.02 0.02 1
357 269 38 THR HA H 4.34 0.02 1
358 269 38 THR HB H 3.83 0.02 1
359 269 38 THR HG2 H 1.05 0.02 1
360 269 38 THR CA C 57.69 0.3 1
361 269 38 THR CB C 66.36 0.3 1
362 269 38 THR CG2 C 18.65 0.3 1
363 269 38 THR N N 118.13 0.3 1
364 270 39 PRO HA H 4.29 0.02 1
365 270 39 PRO HB2 H 2.13 0.02 2
366 270 39 PRO HB3 H 1.81 0.02 2
367 270 39 PRO HD2 H 3.58 0.02 2
368 270 39 PRO HD3 H 3.54 0.02 2
369 270 39 PRO HG2 H 1.95 0.02 2
370 270 39 PRO HG3 H 1.87 0.02 2
371 270 39 PRO CA C 60.92 0.3 1
372 270 39 PRO CB C 29.50 0.3 1
373 270 39 PRO CD C 47.97 0.3 1
374 270 39 PRO CG C 24.61 0.3 1
375 271 40 GLY H H 8.46 0.02 1
376 271 40 GLY HA2 H 4.04 0.02 2
377 271 40 GLY HA3 H 3.53 0.02 2
378 271 40 GLY CA C 42.65 0.3 1
379 271 40 GLY N N 111.13 0.3 1
380 272 41 THR H H 7.32 0.02 1
381 272 41 THR HA H 4.62 0.02 1
382 272 41 THR HB H 4.22 0.02 1
383 272 41 THR HG2 H 0.95 0.02 1
384 272 41 THR CA C 57.68 0.3 1
385 272 41 THR CB C 69.40 0.3 1
386 272 41 THR CG2 C 18.93 0.3 1
387 272 41 THR N N 110.85 0.3 1
388 273 42 TYR H H 9.56 0.02 1
389 273 42 TYR HA H 5.26 0.02 1
390 273 42 TYR HB2 H 2.98 0.02 2
391 273 42 TYR HB3 H 2.50 0.02 2
392 273 42 TYR HD1 H 6.96 0.02 3
393 273 42 TYR HD2 H 6.93 0.02 3
394 273 42 TYR HE1 H 6.68 0.02 1
395 273 42 TYR CA C 55.74 0.3 1
396 273 42 TYR CB C 40.56 0.3 1
397 273 42 TYR CD1 C 127.20 0.3 1
398 273 42 TYR CE1 C 112.66 0.3 1
399 273 42 TYR N N 122.23 0.3 1
400 274 43 THR H H 9.24 0.02 1
401 274 43 THR HA H 4.95 0.02 1
402 274 43 THR HB H 3.51 0.02 1
403 274 43 THR HG2 H 1.07 0.02 1
404 274 43 THR CA C 59.11 0.3 1
405 274 43 THR CB C 70.39 0.3 1
406 274 43 THR CG2 C 20.85 0.3 1
407 274 43 THR N N 118.15 0.3 1
408 275 44 VAL H H 9.37 0.02 1
409 275 44 VAL HA H 4.88 0.02 1
410 275 44 VAL HB H 2.09 0.02 1
411 275 44 VAL CA C 58.37 0.3 1
412 275 44 VAL CB C 30.97 0.3 1
413 275 44 VAL CG1 C 19.50 0.3 1
414 275 44 VAL N N 126.01 0.3 1
415 276 45 SER H H 8.98 0.02 1
416 276 45 SER HA H 5.50 0.02 1
417 276 45 SER HB2 H 3.51 0.02 2
418 276 45 SER HB3 H 3.26 0.02 2
419 276 45 SER CA C 55.84 0.3 1
420 276 45 SER CB C 63.08 0.3 1
421 276 45 SER N N 125.91 0.3 1
422 277 46 VAL H H 8.96 0.02 1
423 277 46 VAL HA H 5.38 0.02 1
424 277 46 VAL HB H 1.67 0.02 1
425 277 46 VAL HG1 H 0.80 0.02 1
426 277 46 VAL HG2 H 0.78 0.02 1
427 277 46 VAL CA C 56.36 0.3 1
428 277 46 VAL CB C 33.74 0.3 1
429 277 46 VAL CG1 C 19.78 0.3 1
430 277 46 VAL CG2 C 16.89 0.3 1
431 277 46 VAL N N 122.03 0.3 1
432 278 47 PHE H H 8.88 0.02 1
433 278 47 PHE HA H 4.97 0.02 1
434 278 47 PHE HB2 H 3.25 0.02 2
435 278 47 PHE HB3 H 2.53 0.02 2
436 278 47 PHE HD1 H 6.91 0.02 1
437 278 47 PHE HE1 H 7.02 0.02 1
438 278 47 PHE HZ H 7.23 0.02 1
439 278 47 PHE CA C 54.58 0.3 1
440 278 47 PHE CB C 39.49 0.3 1
441 278 47 PHE N N 128.45 0.3 1
442 279 48 THR H H 8.42 0.02 1
443 279 48 THR HA H 4.76 0.02 1
444 279 48 THR HB H 3.82 0.02 1
445 279 48 THR HG2 H 0.86 0.02 1
446 279 48 THR CA C 57.17 0.3 1
447 279 48 THR CB C 68.58 0.3 1
448 279 48 THR CG2 C 16.41 0.3 1
449 279 48 THR N N 121.64 0.3 1
450 280 49 LYS H H 10.55 0.02 1
451 280 49 LYS HA H 4.46 0.02 1
452 280 49 LYS HB2 H 1.98 0.02 2
453 280 49 LYS HB3 H 1.38 0.02 2
454 280 49 LYS CA C 53.64 0.3 1
455 280 49 LYS CB C 29.78 0.3 1
456 280 49 LYS CD C 26.84 0.3 1
457 280 49 LYS CE C 39.34 0.3 1
458 280 49 LYS CG C 22.79 0.3 1
459 280 49 LYS N N 130.73 0.3 1
460 281 50 ALA H H 9.11 0.02 1
461 281 50 ALA HA H 3.59 0.02 1
462 281 50 ALA HB H 1.05 0.02 1
463 281 50 ALA CA C 50.66 0.3 1
464 281 50 ALA CB C 16.94 0.3 1
465 281 50 ALA N N 122.10 0.3 1
466 282 51 ILE H H 8.94 0.02 1
467 282 51 ILE HA H 3.86 0.02 1
468 282 51 ILE HB H 1.87 0.02 1
469 282 51 ILE HD1 H 0.52 0.02 1
470 282 51 ILE HG12 H 1.07 0.02 2
471 282 51 ILE HG13 H 0.84 0.02 2
472 282 51 ILE HG2 H 0.65 0.02 1
473 282 51 ILE CA C 57.29 0.3 1
474 282 51 ILE CB C 33.25 0.3 1
475 282 51 ILE CD1 C 9.64 0.3 1
476 282 51 ILE CG1 C 23.82 0.3 1
477 282 51 ILE CG2 C 15.28 0.3 1
478 282 51 ILE N N 121.66 0.3 1
479 283 52 ILE H H 8.01 0.02 1
480 283 52 ILE HA H 3.97 0.02 1
481 283 52 ILE HB H 1.74 0.02 1
482 283 52 ILE HD1 H 0.75 0.02 1
483 283 52 ILE HG12 H 1.38 0.02 2
484 283 52 ILE HG13 H 1.15 0.02 2
485 283 52 ILE HG2 H 0.80 0.02 1
486 283 52 ILE CA C 61.65 0.3 1
487 283 52 ILE CB C 35.19 0.3 1
488 283 52 ILE CD1 C 10.24 0.3 1
489 283 52 ILE CG1 C 25.51 0.3 1
490 283 52 ILE CG2 C 14.61 0.3 1
491 283 52 ILE N N 127.06 0.3 1
492 284 53 SER H H 7.61 0.02 1
493 284 53 SER HA H 4.18 0.02 1
494 284 53 SER HB2 H 3.81 0.02 2
495 284 53 SER HB3 H 3.70 0.02 2
496 284 53 SER CA C 56.29 0.3 1
497 284 53 SER CB C 60.71 0.3 1
498 284 53 SER N N 111.91 0.3 1
499 285 54 GLU H H 7.36 0.02 1
500 285 54 GLU HA H 4.11 0.02 1
501 285 54 GLU HB2 H 1.54 0.02 2
502 285 54 GLU HB3 H 1.79 0.02 2
503 285 54 GLU CA C 52.99 0.3 1
504 285 54 GLU CB C 26.95 0.3 1
505 285 54 GLU CG C 33.44 0.3 1
506 285 54 GLU N N 124.91 0.3 1
507 286 55 ASN H H 7.94 0.02 1
508 286 55 ASN HA H 4.86 0.02 1
509 286 55 ASN HB2 H 2.72 0.02 2
510 286 55 ASN HB3 H 2.60 0.02 2
511 286 55 ASN HD21 H 7.07 0.02 1
512 286 55 ASN HD22 H 6.37 0.02 1
513 286 55 ASN CA C 46.36 0.3 1
514 286 55 ASN CB C 37.40 0.3 1
515 286 55 ASN N N 120.98 0.3 1
516 286 55 ASN ND2 N 107.83 0.3 1
517 287 56 PRO HA H 4.74 0.02 1
518 287 56 PRO HB2 H 1.86 0.02 2
519 287 56 PRO HB3 H 1.23 0.02 2
520 287 56 PRO HD2 H 3.39 0.02 2
521 287 56 PRO HD3 H 3.33 0.02 2
522 287 56 PRO CA C 61.27 0.3 1
523 287 56 PRO CB C 33.95 0.3 1
524 287 56 PRO CD C 46.72 0.3 1
525 287 56 PRO CG C 21.76 0.3 1
526 288 57 CYS H H 8.18 0.02 1
527 288 57 CYS HA H 4.45 0.02 1
528 288 57 CYS HB2 H 2.93 0.02 2
529 288 57 CYS HB3 H 2.61 0.02 2
530 288 57 CYS CA C 54.21 0.3 1
531 288 57 CYS CB C 27.48 0.3 1
532 288 57 CYS N N 112.77 0.3 1
533 289 58 ILE H H 8.17 0.02 1
534 289 58 ILE HA H 4.77 0.02 1
535 289 58 ILE HB H 1.69 0.02 1
536 289 58 ILE HD1 H 0.81 0.02 1
537 289 58 ILE HG12 H 1.45 0.02 2
538 289 58 ILE HG13 H 1.27 0.02 2
539 289 58 ILE HG2 H 0.23 0.02 1
540 289 58 ILE CA C 55.02 0.3 1
541 289 58 ILE CB C 34.16 0.3 1
542 289 58 ILE CD1 C 10.79 0.3 1
543 289 58 ILE CG1 C 25.51 0.3 1
544 289 58 ILE CG2 C 16.58 0.3 1
545 289 58 ILE N N 121.11 0.3 1
546 290 59 LYS H H 8.58 0.02 1
547 290 59 LYS HA H 4.21 0.02 1
548 290 59 LYS HB2 H 1.32 0.02 2
549 290 59 LYS HB3 H 1.16 0.02 2
550 290 59 LYS CA C 49.82 0.3 1
551 290 59 LYS CB C 32.06 0.3 1
552 290 59 LYS CD C 25.65 0.3 1
553 290 59 LYS CE C 39.34 0.3 1
554 290 59 LYS CG C 22.08 0.3 1
555 290 59 LYS N N 125.30 0.3 1
556 291 60 HIS H H 8.13 0.02 1
557 291 60 HIS HA H 5.18 0.02 1
558 291 60 HIS HB2 H 2.65 0.02 2
559 291 60 HIS HB3 H 2.39 0.02 2
560 291 60 HIS HD2 H 6.92 0.02 1
561 291 60 HIS HE1 H 7.12 0.02 1
562 291 60 HIS CA C 51.70 0.3 1
563 291 60 HIS CB C 29.92 0.3 1
564 291 60 HIS CD2 C 115.32 0.3 1
565 291 60 HIS CE1 C 132.00 0.3 1
566 291 60 HIS N N 120.77 0.3 1
567 292 61 TYR H H 9.74 0.02 1
568 292 61 TYR HA H 4.68 0.02 1
569 292 61 TYR HB2 H 2.82 0.02 2
570 292 61 TYR HB3 H 2.64 0.02 2
571 292 61 TYR HE1 H 6.52 0.02 3
572 292 61 TYR HE2 H 6.55 0.02 3
573 292 61 TYR CA C 53.69 0.3 1
574 292 61 TYR CB C 37.60 0.3 1
575 292 61 TYR CD1 C 127.93 0.3 1
576 292 61 TYR N N 123.11 0.3 1
577 293 62 HIS H H 9.02 0.02 1
578 293 62 HIS HA H 4.74 0.02 1
579 293 62 HIS HD2 H 7.17 0.02 1
580 293 62 HIS HE1 H 7.89 0.02 1
581 293 62 HIS CA C 54.55 0.3 1
582 293 62 HIS CB C 27.89 0.3 1
583 293 62 HIS CD2 C 114.55 0.3 1
584 293 62 HIS CE1 C 132.20 0.3 1
585 293 62 HIS N N 125.36 0.3 1
586 294 63 ILE H H 8.75 0.02 1
587 294 63 ILE HA H 3.93 0.02 1
588 294 63 ILE HB H 2.11 0.02 1
589 294 63 ILE HD1 H 0.60 0.02 1
590 294 63 ILE HG12 H 1.62 0.02 2
591 294 63 ILE HG13 H 0.83 0.02 2
592 294 63 ILE HG2 H 0.83 0.02 1
593 294 63 ILE CA C 60.46 0.3 1
594 294 63 ILE CB C 33.24 0.3 1
595 294 63 ILE CD1 C 11.22 0.3 1
596 294 63 ILE CG1 C 25.84 0.3 1
597 294 63 ILE CG2 C 16.00 0.3 1
598 294 63 ILE N N 125.07 0.3 1
599 295 64 LYS H H 8.66 0.02 1
600 295 64 LYS HA H 4.11 0.02 1
601 295 64 LYS HB2 H 1.26 0.02 2
602 295 64 LYS HB3 H 1.15 0.02 2
603 295 64 LYS HE2 H 2.98 0.02 2
604 295 64 LYS HE3 H 2.95 0.02 2
605 295 64 LYS CA C 52.64 0.3 1
606 295 64 LYS CB C 29.66 0.3 1
607 295 64 LYS CD C 26.23 0.3 1
608 295 64 LYS CE C 40.02 0.3 1
609 295 64 LYS CG C 22.83 0.3 1
610 295 64 LYS N N 131.83 0.3 1
611 296 65 GLU H H 7.90 0.02 1
612 296 65 GLU HA H 5.29 0.02 1
613 296 65 GLU HG2 H 2.18 0.02 2
614 296 65 GLU HG3 H 2.07 0.02 2
615 296 65 GLU CA C 50.33 0.3 1
616 296 65 GLU CB C 30.37 0.3 1
617 296 65 GLU CG C 33.60 0.3 1
618 296 65 GLU N N 115.75 0.3 1
619 297 66 THR H H 8.55 0.02 1
620 297 66 THR HA H 4.51 0.02 1
621 297 66 THR HB H 4.43 0.02 1
622 297 66 THR HG2 H 1.06 0.02 1
623 297 66 THR CA C 57.68 0.3 1
624 297 66 THR CB C 67.66 0.3 1
625 297 66 THR CG2 C 20.54 0.3 1
626 297 66 THR N N 113.31 0.3 1
627 298 67 ASN H H 8.35 0.02 1
628 298 67 ASN HA H 4.80 0.02 1
629 298 67 ASN HB2 H 2.81 0.02 2
630 298 67 ASN HB3 H 2.62 0.02 2
631 298 67 ASN HD21 H 7.48 0.02 1
632 298 67 ASN HD22 H 6.81 0.02 1
633 298 67 ASN CA C 49.80 0.3 1
634 298 67 ASN CB C 35.41 0.3 1
635 298 67 ASN N N 114.87 0.3 1
636 298 67 ASN ND2 N 112.41 0.3 1
637 299 68 ASP H H 7.10 0.02 1
638 299 68 ASP HA H 4.30 0.02 1
639 299 68 ASP HB2 H 2.20 0.02 2
640 299 68 ASP HB3 H 2.55 0.02 2
641 299 68 ASP CA C 51.97 0.3 1
642 299 68 ASP CB C 41.33 0.3 1
643 299 68 ASP N N 117.03 0.3 1
644 300 69 SER H H 8.14 0.02 1
645 300 69 SER HA H 4.54 0.02 1
646 300 69 SER HB2 H 3.64 0.02 2
647 300 69 SER HB3 H 3.47 0.02 2
648 300 69 SER CA C 51.67 0.3 1
649 300 69 SER CB C 61.60 0.3 1
650 300 69 SER N N 112.93 0.3 1
651 301 70 PRO HA H 4.65 0.02 1
652 301 70 PRO HB2 H 2.32 0.02 2
653 301 70 PRO HB3 H 1.99 0.02 2
654 301 70 PRO HD2 H 3.47 0.02 2
655 301 70 PRO HD3 H 3.36 0.02 2
656 301 70 PRO HG2 H 1.73 0.02 2
657 301 70 PRO HG3 H 1.81 0.02 2
658 301 70 PRO CA C 60.31 0.3 1
659 301 70 PRO CB C 32.15 0.3 1
660 301 70 PRO CD C 47.60 0.3 1
661 301 70 PRO CG C 22.60 0.3 1
662 302 71 LYS H H 8.08 0.02 1
663 302 71 LYS HA H 3.52 0.02 1
664 302 71 LYS HG2 H 1.23 0.02 2
665 302 71 LYS HG3 H 1.44 0.02 2
666 302 71 LYS CA C 55.51 0.3 1
667 302 71 LYS CB C 30.92 0.3 1
668 302 71 LYS CD C 27.46 0.3 1
669 302 71 LYS CE C 39.69 0.3 1
670 302 71 LYS CG C 21.95 0.3 1
671 302 71 LYS N N 119.22 0.3 1
672 303 72 ARG H H 7.28 0.02 1
673 303 72 ARG HA H 4.46 0.02 1
674 303 72 ARG HB2 H 1.82 0.02 2
675 303 72 ARG HB3 H 1.33 0.02 2
676 303 72 ARG HD2 H 2.90 0.02 2
677 303 72 ARG HD3 H 2.87 0.02 2
678 303 72 ARG HE H 6.79 0.02 1
679 303 72 ARG CA C 51.91 0.3 1
680 303 72 ARG CB C 30.50 0.3 1
681 303 72 ARG CD C 41.33 0.3 1
682 303 72 ARG CG C 26.17 0.3 1
683 303 72 ARG N N 119.55 0.3 1
684 303 72 ARG NE N 119.29 0.3 1
685 304 73 TYR H H 8.80 0.02 1
686 304 73 TYR HA H 5.71 0.02 1
687 304 73 TYR HB2 H 2.24 0.02 2
688 304 73 TYR HB3 H 2.70 0.02 2
689 304 73 TYR HD1 H 6.74 0.02 3
690 304 73 TYR HD2 H 6.70 0.02 3
691 304 73 TYR HE1 H 6.88 0.02 3
692 304 73 TYR HE2 H 6.86 0.02 3
693 304 73 TYR CA C 54.92 0.3 1
694 304 73 TYR CB C 40.83 0.3 1
695 304 73 TYR N N 115.29 0.3 1
696 305 74 TYR H H 8.82 0.02 1
697 305 74 TYR HA H 5.19 0.02 1
698 305 74 TYR HB2 H 2.98 0.02 2
699 305 74 TYR HB3 H 3.11 0.02 2
700 305 74 TYR HD1 H 6.34 0.02 3
701 305 74 TYR HD2 H 6.34 0.02 3
702 305 74 TYR HE1 H 6.38 0.02 3
703 305 74 TYR HE2 H 6.38 0.02 3
704 305 74 TYR CA C 55.34 0.3 1
705 305 74 TYR CB C 38.67 0.3 1
706 305 74 TYR CD1 C 127.97 0.3 1
707 305 74 TYR CE1 C 112.21 0.3 1
708 305 74 TYR N N 116.20 0.3 1
709 306 75 VAL H H 9.90 0.02 1
710 306 75 VAL HA H 4.49 0.02 1
711 306 75 VAL HB H 1.74 0.02 1
712 306 75 VAL HG1 H 0.65 0.02 1
713 306 75 VAL HG2 H 0.48 0.02 1
714 306 75 VAL CA C 59.74 0.3 1
715 306 75 VAL CB C 30.88 0.3 1
716 306 75 VAL CG1 C 21.50 0.3 1
717 306 75 VAL CG2 C 18.83 0.3 1
718 306 75 VAL N N 114.29 0.3 1
719 307 76 ALA H H 9.31 0.02 1
720 307 76 ALA HA H 4.69 0.02 1
721 307 76 ALA HB H 1.58 0.02 1
722 307 76 ALA CA C 48.68 0.3 1
723 307 76 ALA CB C 19.01 0.3 1
724 307 76 ALA N N 128.28 0.3 1
725 308 77 GLU H H 8.74 0.02 1
726 308 77 GLU HA H 3.05 0.02 1
727 308 77 GLU HB2 H 1.70 0.02 2
728 308 77 GLU HB3 H 1.63 0.02 2
729 308 77 GLU CA C 56.96 0.3 1
730 308 77 GLU CB C 26.88 0.3 1
731 308 77 GLU CG C 34.03 0.3 1
732 308 77 GLU N N 121.52 0.3 1
733 309 78 LYS H H 7.77 0.02 1
734 309 78 LYS HA H 3.55 0.02 1
735 309 78 LYS HB2 H 1.27 0.02 2
736 309 78 LYS HB3 H 1.05 0.02 2
737 309 78 LYS HG2 H 0.98 0.02 2
738 309 78 LYS HG3 H 0.82 0.02 2
739 309 78 LYS CA C 55.01 0.3 1
740 309 78 LYS CB C 29.47 0.3 1
741 309 78 LYS CD C 26.40 0.3 1
742 309 78 LYS CE C 39.33 0.3 1
743 309 78 LYS CG C 22.75 0.3 1
744 309 78 LYS N N 113.69 0.3 1
745 310 79 TYR H H 7.77 0.02 1
746 310 79 TYR HA H 4.26 0.02 1
747 310 79 TYR HB2 H 3.04 0.02 2
748 310 79 TYR HB3 H 2.66 0.02 2
749 310 79 TYR HD1 H 6.81 0.02 3
750 310 79 TYR HD2 H 6.80 0.02 3
751 310 79 TYR HE1 H 6.63 0.02 3
752 310 79 TYR HE2 H 6.65 0.02 3
753 310 79 TYR CA C 54.23 0.3 1
754 310 79 TYR CB C 36.27 0.3 1
755 310 79 TYR CD1 C 128.16 0.3 1
756 310 79 TYR CE1 C 112.03 0.3 1
757 310 79 TYR N N 120.44 0.3 1
758 311 80 VAL H H 7.20 0.02 1
759 311 80 VAL HA H 4.60 0.02 1
760 311 80 VAL HB H 1.40 0.02 1
761 311 80 VAL HG1 H 0.61 0.02 1
762 311 80 VAL HG2 H 0.38 0.02 1
763 311 80 VAL CA C 57.52 0.3 1
764 311 80 VAL CB C 30.97 0.3 1
765 311 80 VAL CG1 C 20.59 0.3 1
766 311 80 VAL CG2 C 17.98 0.3 1
767 311 80 VAL N N 121.02 0.3 1
768 312 81 PHE H H 9.28 0.02 1
769 312 81 PHE HA H 4.81 0.02 1
770 312 81 PHE HB2 H 3.18 0.02 2
771 312 81 PHE HB3 H 2.64 0.02 2
772 312 81 PHE HD1 H 7.18 0.02 3
773 312 81 PHE HD2 H 7.16 0.02 3
774 312 81 PHE HE1 H 6.98 0.02 3
775 312 81 PHE HE2 H 6.94 0.02 3
776 312 81 PHE HZ H 6.08 0.02 1
777 312 81 PHE CA C 54.99 0.3 1
778 312 81 PHE CB C 43.14 0.3 1
779 312 81 PHE N N 121.07 0.3 1
780 313 82 ASP H H 9.16 0.02 1
781 313 82 ASP HA H 4.57 0.02 1
782 313 82 ASP HB2 H 2.51 0.02 2
783 313 82 ASP HB3 H 2.82 0.02 2
784 313 82 ASP CA C 53.94 0.3 1
785 313 82 ASP CB C 38.64 0.3 1
786 313 82 ASP N N 117.87 0.3 1
787 314 83 SER H H 7.60 0.02 1
788 314 83 SER HA H 4.71 0.02 1
789 314 83 SER HB2 H 3.97 0.02 2
790 314 83 SER HB3 H 3.85 0.02 2
791 314 83 SER CA C 53.69 0.3 1
792 314 83 SER CB C 63.90 0.3 1
793 314 83 SER N N 110.48 0.3 1
794 315 84 ILE H H 8.92 0.02 1
795 315 84 ILE HA H 3.49 0.02 1
796 315 84 ILE HB H 1.46 0.02 1
797 315 84 ILE HD1 H 0.40 0.02 1
798 315 84 ILE HG12 H 0.48 0.02 2
799 315 84 ILE HG13 H 0.17 0.02 2
800 315 84 ILE HG2 H 0.40 0.02 1
801 315 84 ILE CA C 63.97 0.3 1
802 315 84 ILE CB C 32.78 0.3 1
803 315 84 ILE CD1 C 11.60 0.3 1
804 315 84 ILE CG1 C 27.91 0.3 1
805 315 84 ILE CG2 C 14.55 0.3 1
806 315 84 ILE N N 120.57 0.3 1
807 316 85 PRO HA H 3.85 0.02 1
808 316 85 PRO HB2 H 1.97 0.02 2
809 316 85 PRO HB3 H 1.56 0.02 2
810 316 85 PRO HD2 H 3.30 0.02 2
811 316 85 PRO HD3 H 3.56 0.02 2
812 316 85 PRO HG2 H 2.09 0.02 2
813 316 85 PRO HG3 H 1.20 0.02 2
814 316 85 PRO CA C 64.14 0.3 1
815 316 85 PRO CB C 28.29 0.3 1
816 316 85 PRO CD C 46.56 0.3 1
817 316 85 PRO CG C 26.76 0.3 1
818 317 86 LEU H H 7.20 0.02 1
819 317 86 LEU HA H 3.86 0.02 1
820 317 86 LEU HB2 H 1.80 0.02 2
821 317 86 LEU HB3 H 1.46 0.02 2
822 317 86 LEU HD1 H 1.01 0.02 1
823 317 86 LEU HD2 H 0.86 0.02 1
824 317 86 LEU HG H 1.47 0.02 1
825 317 86 LEU CA C 55.37 0.3 1
826 317 86 LEU CB C 39.26 0.3 1
827 317 86 LEU CD1 C 23.40 0.3 1
828 317 86 LEU CD2 C 20.02 0.3 1
829 317 86 LEU CG C 25.06 0.3 1
830 317 86 LEU N N 116.37 0.3 1
831 318 87 LEU H H 7.11 0.02 1
832 318 87 LEU HA H 2.53 0.02 1
833 318 87 LEU HB2 H 2.01 0.02 2
834 318 87 LEU HB3 H 1.41 0.02 2
835 318 87 LEU HD1 H 1.06 0.02 1
836 318 87 LEU HD2 H 0.52 0.02 1
837 318 87 LEU HG H 1.71 0.02 1
838 318 87 LEU CA C 55.39 0.3 1
839 318 87 LEU CB C 40.27 0.3 1
840 318 87 LEU CD1 C 26.07 0.3 1
841 318 87 LEU CD2 C 22.43 0.3 1
842 318 87 LEU CG C 24.44 0.3 1
843 318 87 LEU N N 124.14 0.3 1
844 319 88 ILE H H 7.86 0.02 1
845 319 88 ILE HA H 2.95 0.02 1
846 319 88 ILE HB H 1.22 0.02 1
847 319 88 ILE HD1 H -0.27 0.02 1
848 319 88 ILE HG12 H 0.87 0.02 2
849 319 88 ILE HG13 H -0.70 0.02 2
850 319 88 ILE HG2 H -0.46 0.02 1
851 319 88 ILE CA C 58.34 0.3 1
852 319 88 ILE CB C 31.92 0.3 1
853 319 88 ILE CD1 C 5.48 0.3 1
854 319 88 ILE CG1 C 22.42 0.3 1
855 319 88 ILE CG2 C 13.47 0.3 1
856 319 88 ILE N N 119.22 0.3 1
857 320 89 GLN H H 7.73 0.02 1
858 320 89 GLN HA H 3.96 0.02 1
859 320 89 GLN HB2 H 2.01 0.02 2
860 320 89 GLN HB3 H 1.94 0.02 2
861 320 89 GLN HE21 H 7.38 0.02 1
862 320 89 GLN HE22 H 6.76 0.02 1
863 320 89 GLN HG2 H 2.35 0.02 2
864 320 89 GLN HG3 H 2.27 0.02 2
865 320 89 GLN CA C 56.23 0.3 1
866 320 89 GLN CB C 26.08 0.3 1
867 320 89 GLN CG C 31.79 0.3 1
868 320 89 GLN N N 116.67 0.3 1
869 320 89 GLN NE2 N 110.90 0.3 1
870 321 90 TYR H H 7.51 0.02 1
871 321 90 TYR HA H 3.83 0.02 1
872 321 90 TYR HB2 H 2.58 0.02 2
873 321 90 TYR HB3 H 2.20 0.02 2
874 321 90 TYR HD1 H 6.19 0.02 3
875 321 90 TYR HD2 H 6.15 0.02 3
876 321 90 TYR HE1 H 6.84 0.02 3
877 321 90 TYR HE2 H 6.89 0.02 3
878 321 90 TYR CA C 59.83 0.3 1
879 321 90 TYR CB C 36.42 0.3 1
880 321 90 TYR N N 118.69 0.3 1
881 322 91 HIS H H 7.60 0.02 1
882 322 91 HIS HA H 4.50 0.02 1
883 322 91 HIS HB2 H 2.90 0.02 2
884 322 91 HIS HB3 H 2.49 0.02 2
885 322 91 HIS HD1 H 10.81 0.02 1
886 322 91 HIS HD2 H 6.74 0.02 1
887 322 91 HIS HE1 H 7.55 0.02 1
888 322 91 HIS CA C 55.38 0.3 1
889 322 91 HIS CB C 25.27 0.3 1
890 322 91 HIS CD2 C 112.87 0.3 1
891 322 91 HIS CE1 C 132.70 0.3 1
892 322 91 HIS N N 116.79 0.3 1
893 323 92 GLN H H 7.55 0.02 1
894 323 92 GLN HA H 4.37 0.02 1
895 323 92 GLN HB2 H 1.82 0.02 2
896 323 92 GLN HB3 H 1.39 0.02 2
897 323 92 GLN HE21 H 6.94 0.02 1
898 323 92 GLN HE22 H 6.73 0.02 1
899 323 92 GLN HG2 H 1.61 0.02 1
900 323 92 GLN CA C 54.89 0.3 1
901 323 92 GLN CB C 27.47 0.3 1
902 323 92 GLN CG C 31.72 0.3 1
903 323 92 GLN N N 119.44 0.3 1
904 323 92 GLN NE2 N 108.97 0.3 1
905 324 93 TYR H H 6.72 0.02 1
906 324 93 TYR HA H 4.28 0.02 1
907 324 93 TYR HB2 H 2.44 0.02 2
908 324 93 TYR HB3 H 2.93 0.02 2
909 324 93 TYR HD1 H 7.01 0.02 1
910 324 93 TYR HE1 H 6.62 0.02 1
911 324 93 TYR CA C 55.70 0.3 1
912 324 93 TYR CB C 37.54 0.3 1
913 324 93 TYR CD1 C 127.68 0.3 1
914 324 93 TYR CE1 C 112.40 0.3 1
915 324 93 TYR N N 114.85 0.3 1
916 325 94 ASN H H 7.52 0.02 1
917 325 94 ASN HA H 4.47 0.02 1
918 325 94 ASN HB2 H 1.87 0.02 2
919 325 94 ASN HB3 H 1.42 0.02 2
920 325 94 ASN HD21 H 6.83 0.02 1
921 325 94 ASN HD22 H 6.73 0.02 1
922 325 94 ASN CA C 49.42 0.3 1
923 325 94 ASN CB C 38.70 0.3 1
924 325 94 ASN N N 117.86 0.3 1
925 325 94 ASN ND2 N 117.02 0.3 1
926 326 95 GLY H H 8.66 0.02 1
927 326 95 GLY CA C 43.67 0.3 1
928 326 95 GLY N N 109.82 0.3 1
929 327 96 GLY H H 8.21 0.02 1
930 327 96 GLY HA2 H 4.32 0.02 2
931 327 96 GLY HA3 H 3.69 0.02 2
932 327 96 GLY CA C 43.90 0.3 1
933 327 96 GLY N N 107.36 0.3 1
934 328 97 GLY H H 8.24 0.02 1
935 328 97 GLY HA2 H 4.09 0.02 2
936 328 97 GLY HA3 H 3.51 0.02 2
937 328 97 GLY CA C 42.50 0.3 1
938 328 97 GLY N N 106.54 0.3 1
939 329 98 LEU H H 7.65 0.02 1
940 329 98 LEU HA H 4.14 0.02 1
941 329 98 LEU HB2 H 1.65 0.02 2
942 329 98 LEU HB3 H 1.04 0.02 2
943 329 98 LEU HD1 H 0.05 0.02 1
944 329 98 LEU HD2 H -0.37 0.02 1
945 329 98 LEU HG H 1.06 0.02 1
946 329 98 LEU CA C 51.30 0.3 1
947 329 98 LEU CB C 40.32 0.3 1
948 329 98 LEU CD1 C 21.46 0.3 1
949 329 98 LEU CD2 C 17.74 0.3 1
950 329 98 LEU CG C 24.08 0.3 1
951 329 98 LEU N N 119.15 0.3 1
952 330 99 VAL H H 7.39 0.02 1
953 330 99 VAL HA H 3.79 0.02 1
954 330 99 VAL HB H 2.03 0.02 1
955 330 99 VAL HG1 H 0.78 0.02 1
956 330 99 VAL CA C 60.91 0.3 1
957 330 99 VAL CB C 29.28 0.3 1
958 330 99 VAL CG1 C 18.08 0.3 1
959 330 99 VAL N N 114.69 0.3 1
960 331 100 THR H H 6.93 0.02 1
961 331 100 THR HA H 4.26 0.02 1
962 331 100 THR HB H 3.89 0.02 1
963 331 100 THR HG2 H 1.01 0.02 1
964 331 100 THR CA C 56.88 0.3 1
965 331 100 THR CB C 67.30 0.3 1
966 331 100 THR CG2 C 18.18 0.3 1
967 331 100 THR N N 112.89 0.3 1
968 332 101 ARG H H 7.39 0.02 1
969 332 101 ARG HA H 3.96 0.02 1
970 332 101 ARG HG2 H 1.23 0.02 2
971 332 101 ARG HG3 H 1.07 0.02 2
972 332 101 ARG CA C 53.46 0.3 1
973 332 101 ARG CB C 28.78 0.3 1
974 332 101 ARG CD C 41.34 0.3 1
975 332 101 ARG CG C 24.80 0.3 1
976 332 101 ARG N N 120.11 0.3 1
977 333 102 LEU H H 7.35 0.02 1
978 333 102 LEU HA H 3.61 0.02 1
979 333 102 LEU HB2 H 0.53 0.02 2
980 333 102 LEU HB3 H -1.20 0.02 2
981 333 102 LEU HD1 H -0.01 0.02 1
982 333 102 LEU HD2 H -0.09 0.02 1
983 333 102 LEU HG H 0.94 0.02 1
984 333 102 LEU CA C 50.83 0.3 1
985 333 102 LEU CB C 34.16 0.3 1
986 333 102 LEU CD1 C 18.33 0.3 1
987 333 102 LEU CD2 C 23.41 0.3 1
988 333 102 LEU CG C 22.39 0.3 1
989 333 102 LEU N N 119.49 0.3 1
990 334 103 ARG H H 8.17 0.02 1
991 334 103 ARG HA H 4.11 0.02 1
992 334 103 ARG CA C 55.21 0.3 1
993 334 103 ARG CB C 31.20 0.3 1
994 334 103 ARG CD C 40.56 0.3 1
995 334 103 ARG CG C 24.96 0.3 1
996 334 103 ARG N N 122.17 0.3 1
997 335 104 TYR H H 7.61 0.02 1
998 335 104 TYR HA H 5.16 0.02 1
999 335 104 TYR HB2 H 2.91 0.02 2
1000 335 104 TYR HB3 H 2.46 0.02 2
1001 335 104 TYR HD1 H 6.92 0.02 1
1002 335 104 TYR HE1 H 6.78 0.02 1
1003 335 104 TYR CA C 51.85 0.3 1
1004 335 104 TYR CB C 37.71 0.3 1
1005 335 104 TYR N N 118.13 0.3 1
1006 336 105 PRO HA H 3.49 0.02 1
1007 336 105 PRO HB2 H 1.66 0.02 2
1008 336 105 PRO HB3 H 1.56 0.02 2
1009 336 105 PRO HD2 H 3.69 0.02 2
1010 336 105 PRO HD3 H 3.77 0.02 2
1011 336 105 PRO HG2 H 1.95 0.02 2
1012 336 105 PRO HG3 H 2.13 0.02 2
1013 336 105 PRO CA C 59.54 0.3 1
1014 336 105 PRO CB C 30.01 0.3 1
1015 336 105 PRO CD C 48.22 0.3 1
1016 336 105 PRO CG C 24.65 0.3 1
1017 337 106 VAL H H 8.16 0.02 1
1018 337 106 VAL HA H 3.94 0.02 1
1019 337 106 VAL HB H 1.52 0.02 1
1020 337 106 VAL HG1 H 0.90 0.02 1
1021 337 106 VAL HG2 H 0.56 0.02 1
1022 337 106 VAL CA C 59.35 0.3 1
1023 337 106 VAL CB C 30.66 0.3 1
1024 337 106 VAL CG1 C 20.68 0.3 1
1025 337 106 VAL CG2 C 18.67 0.3 1
1026 337 106 VAL N N 124.75 0.3 1
1027 338 107 CYS H H 8.20 0.02 1
1028 338 107 CYS HA H 4.63 0.02 1
1029 338 107 CYS HB2 H 2.82 0.02 2
1030 338 107 CYS HB3 H 2.70 0.02 2
1031 338 107 CYS CA C 54.76 0.3 1
1032 338 107 CYS CB C 26.09 0.3 1
1033 338 107 CYS N N 124.32 0.3 1
1034 339 108 GLY H H 8.48 0.02 1
1035 339 108 GLY HA2 H 3.91 0.02 2
1036 339 108 GLY HA3 H 3.51 0.02 2
1037 339 108 GLY CA C 42.95 0.3 1
1038 339 108 GLY N N 112.38 0.3 1
stop_
save_
save_assigned_chem_shift_list_SH2_77%_bound_1
_Saveframe_category assigned_chemical_shifts
_Details
;
SH2 domain at 35% bound
1.5mM 15N 13C
3.4mM 14N 12C
;
loop_
_Software_label
$CARA
stop_
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC'
'3D HNCO'
'3D 1H-15N TOCSY'
(HB)CB(CGCD)HD
(HB)CB(CGCDCE)HE
'3D HBHA(CO)NH'
'3D HCCH-TOCSY'
stop_
loop_
_Sample_label
$SH2_77%_bound
$SH3_77%_bound
stop_
_Sample_conditions_label $isotropic_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name Itk_SH3_domain
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 169 1 GLY H H 8.57 0.02 1
2 169 1 GLY CA C 40.91 0.3 1
3 169 1 GLY N N 107.98 0.3 1
4 170 2 SER HA H 4.48 0.02 1
5 170 2 SER CA C 53.34 0.3 1
6 170 2 SER CB C 61.22 0.3 1
7 171 3 PRO HA H 4.28 0.02 1
8 171 3 PRO HB2 H 2.16 0.02 2
9 171 3 PRO HB3 H 1.76 0.02 2
10 171 3 PRO HG2 H 1.89 0.02 2
11 171 3 PRO HG3 H 1.85 0.02 2
12 171 3 PRO C C 174.25 0.3 1
13 171 3 PRO CA C 61.25 0.3 1
14 171 3 PRO CB C 29.41 0.3 1
15 171 3 PRO CD C 48.15 0.3 1
16 171 3 PRO CG C 24.81 0.3 1
17 172 4 GLU H H 8.32 0.02 1
18 172 4 GLU HA H 4.08 0.02 1
19 172 4 GLU HB2 H 1.76 0.02 2
20 172 4 GLU HB3 H 1.92 0.02 2
21 172 4 GLU HG2 H 2.18 0.02 2
22 172 4 GLU HG3 H 2.12 0.02 2
23 172 4 GLU C C 173.56 0.3 1
24 172 4 GLU CA C 54.43 0.3 1
25 172 4 GLU CB C 27.26 0.3 1
26 172 4 GLU CG C 33.70 0.3 1
27 172 4 GLU N N 119.34 0.3 1
28 173 5 GLU H H 8.03 0.02 1
29 173 5 GLU HA H 4.25 0.02 1
30 173 5 GLU HG2 H 2.10 0.02 2
31 173 5 GLU HG3 H 2.07 0.02 2
32 173 5 GLU C C 173.22 0.3 1
33 173 5 GLU CA C 54.17 0.3 1
34 173 5 GLU CB C 28.11 0.3 1
35 173 5 GLU CG C 33.73 0.3 1
36 173 5 GLU N N 120.54 0.3 1
37 174 6 THR H H 8.55 0.02 1
38 174 6 THR HA H 4.27 0.02 1
39 174 6 THR HB H 4.01 0.02 1
40 174 6 THR HG2 H 1.05 0.02 1
41 174 6 THR C C 170.12 0.3 1
42 174 6 THR CA C 59.95 0.3 1
43 174 6 THR CB C 67.50 0.3 1
44 174 6 THR CG2 C 19.17 0.3 1
45 174 6 THR N N 118.97 0.3 1
46 175 7 LEU H H 8.43 0.02 1
47 175 7 LEU HA H 5.06 0.02 1
48 175 7 LEU HB2 H 1.59 0.02 2
49 175 7 LEU HB3 H 1.08 0.02 2
50 175 7 LEU HD1 H 0.63 0.02 1
51 175 7 LEU HD2 H 0.34 0.02 1
52 175 7 LEU HG H 1.42 0.02 1
53 175 7 LEU C C 174.37 0.3 1
54 175 7 LEU CA C 51.34 0.3 1
55 175 7 LEU CB C 41.99 0.3 1
56 175 7 LEU CD1 C 22.95 0.3 1
57 175 7 LEU CD2 C 21.55 0.3 1
58 175 7 LEU CG C 25.09 0.3 1
59 175 7 LEU N N 127.15 0.3 1
60 176 8 VAL H H 9.21 0.02 1
61 176 8 VAL HA H 5.11 0.02 1
62 176 8 VAL HB H 2.02 0.02 1
63 176 8 VAL HG1 H 0.84 0.02 1
64 176 8 VAL HG2 H 0.84 0.02 1
65 176 8 VAL C C 170.85 0.3 1
66 176 8 VAL CA C 55.44 0.3 1
67 176 8 VAL CB C 33.01 0.3 1
68 176 8 VAL CG1 C 18.09 0.3 1
69 176 8 VAL CG2 C 20.76 0.3 1
70 176 8 VAL N N 114.58 0.3 1
71 177 9 ILE H H 9.26 0.02 1
72 177 9 ILE HA H 5.00 0.02 1
73 177 9 ILE HB H 1.47 0.02 1
74 177 9 ILE HD1 H 0.71 0.02 1
75 177 9 ILE HG12 H 1.31 0.02 2
76 177 9 ILE HG13 H 0.94 0.02 2
77 177 9 ILE HG2 H 0.72 0.02 1
78 177 9 ILE C C 173.31 0.3 1
79 177 9 ILE CA C 56.04 0.3 1
80 177 9 ILE CB C 38.73 0.3 1
81 177 9 ILE CD1 C 11.23 0.3 1
82 177 9 ILE CG1 C 25.58 0.3 1
83 177 9 ILE CG2 C 15.03 0.3 1
84 177 9 ILE N N 120.62 0.3 1
85 178 10 ALA H H 8.17 0.02 1
86 178 10 ALA HA H 4.98 0.02 1
87 178 10 ALA HB H 1.58 0.02 1
88 178 10 ALA C C 176.18 0.3 1
89 178 10 ALA CA C 48.68 0.3 1
90 178 10 ALA CB C 17.34 0.3 1
91 178 10 ALA N N 125.40 0.3 1
92 179 11 LEU H H 9.28 0.02 1
93 179 11 LEU HA H 3.89 0.02 1
94 179 11 LEU HB2 H 0.77 0.02 2
95 179 11 LEU HB3 H 0.48 0.02 2
96 179 11 LEU HD1 H 0.61 0.02 1
97 179 11 LEU HD2 H 0.55 0.02 1
98 179 11 LEU HG H 1.23 0.02 1
99 179 11 LEU C C 172.78 0.3 1
100 179 11 LEU CA C 52.83 0.3 1
101 179 11 LEU CB C 41.26 0.3 1
102 179 11 LEU CD1 C 22.61 0.3 1
103 179 11 LEU CD2 C 19.89 0.3 1
104 179 11 LEU CG C 24.03 0.3 1
105 179 11 LEU N N 125.95 0.3 1
106 180 12 TYR H H 7.05 0.02 1
107 180 12 TYR HA H 4.54 0.02 1
108 180 12 TYR HB2 H 2.98 0.02 2
109 180 12 TYR HB3 H 2.24 0.02 2
110 180 12 TYR C C 171.06 0.3 1
111 180 12 TYR CA C 50.73 0.3 1
112 180 12 TYR CB C 40.10 0.3 1
113 180 12 TYR N N 112.08 0.3 1
114 181 13 ASP H H 8.08 0.02 1
115 181 13 ASP HA H 4.48 0.02 1
116 181 13 ASP HB2 H 2.64 0.02 2
117 181 13 ASP HB3 H 2.53 0.02 2
118 181 13 ASP C C 173.22 0.3 1
119 181 13 ASP CA C 51.87 0.3 1
120 181 13 ASP CB C 39.09 0.3 1
121 181 13 ASP N N 117.79 0.3 1
122 182 14 TYR H H 8.63 0.02 1
123 182 14 TYR HA H 4.82 0.02 1
124 182 14 TYR C C 171.11 0.3 1
125 182 14 TYR CA C 54.94 0.3 1
126 182 14 TYR CB C 38.79 0.3 1
127 182 14 TYR N N 121.41 0.3 1
128 183 15 GLN H H 7.88 0.02 1
129 183 15 GLN HA H 4.36 0.02 1
130 183 15 GLN HB2 H 1.74 0.02 2
131 183 15 GLN HB3 H 1.67 0.02 2
132 183 15 GLN HE21 H 7.45 0.02 1
133 183 15 GLN HE22 H 6.67 0.02 1
134 183 15 GLN C C 171.20 0.3 1
135 183 15 GLN CA C 51.63 0.3 1
136 183 15 GLN CB C 26.82 0.3 1
137 183 15 GLN CG C 30.86 0.3 1
138 183 15 GLN N N 125.99 0.3 1
139 183 15 GLN NE2 N 111.94 0.3 1
140 184 16 THR H H 7.78 0.02 1
141 184 16 THR HA H 4.24 0.02 1
142 184 16 THR HB H 3.85 0.02 1
143 184 16 THR HG2 H 0.86 0.02 1
144 184 16 THR C C 169.15 0.3 1
145 184 16 THR CA C 56.90 0.3 1
146 184 16 THR CB C 66.05 0.3 1
147 184 16 THR CG2 C 16.84 0.3 1
148 184 16 THR N N 115.35 0.3 1
149 185 17 ASN H H 8.55 0.02 1
150 185 17 ASN HA H 4.80 0.02 1
151 185 17 ASN HB2 H 2.75 0.02 2
152 185 17 ASN HB3 H 2.54 0.02 2
153 185 17 ASN HD21 H 7.41 0.02 1
154 185 17 ASN HD22 H 6.73 0.02 1
155 185 17 ASN C C 171.88 0.3 1
156 185 17 ASN CA C 49.56 0.3 1
157 185 17 ASN CB C 37.27 0.3 1
158 185 17 ASN N N 122.73 0.3 1
159 185 17 ASN ND2 N 113.01 0.3 1
160 186 18 ASP H H 8.44 0.02 1
161 186 18 ASP HA H 4.72 0.02 1
162 186 18 ASP HB2 H 2.39 0.02 2
163 186 18 ASP HB3 H 2.29 0.02 2
164 186 18 ASP CA C 49.41 0.3 1
165 186 18 ASP CB C 40.48 0.3 1
166 186 18 ASP N N 125.82 0.3 1
167 187 19 PRO HA H 4.41 0.02 1
168 187 19 PRO HB2 H 2.30 0.02 2
169 187 19 PRO HB3 H 1.95 0.02 2
170 187 19 PRO HD2 H 3.87 0.02 2
171 187 19 PRO HD3 H 3.68 0.02 2
172 187 19 PRO C C 174.89 0.3 1
173 187 19 PRO CA C 61.87 0.3 1
174 187 19 PRO CB C 29.79 0.3 1
175 187 19 PRO CD C 48.70 0.3 1
176 187 19 PRO CG C 24.52 0.3 1
177 188 20 GLN H H 8.80 0.02 1
178 188 20 GLN HA H 4.47 0.02 1
179 188 20 GLN HB2 H 2.22 0.02 2
180 188 20 GLN HB3 H 1.99 0.02 2
181 188 20 GLN HE21 H 7.57 0.02 1
182 188 20 GLN HE22 H 6.73 0.02 1
183 188 20 GLN C C 174.07 0.3 1
184 188 20 GLN CA C 53.45 0.3 1
185 188 20 GLN CB C 27.17 0.3 1
186 188 20 GLN CG C 32.26 0.3 1
187 188 20 GLN N N 115.80 0.3 1
188 188 20 GLN NE2 N 112.34 0.3 1
189 189 21 GLU H H 7.89 0.02 1
190 189 21 GLU HA H 5.34 0.02 1
191 189 21 GLU HB2 H 2.40 0.02 2
192 189 21 GLU HB3 H 2.17 0.02 2
193 189 21 GLU C C 171.58 0.3 1
194 189 21 GLU CA C 52.40 0.3 1
195 189 21 GLU CB C 31.19 0.3 1
196 189 21 GLU CG C 34.44 0.3 1
197 189 21 GLU N N 120.42 0.3 1
198 190 22 LEU H H 8.05 0.02 1
199 190 22 LEU HA H 4.36 0.02 1
200 190 22 LEU HB2 H 1.29 0.02 2
201 190 22 LEU HB3 H 0.48 0.02 2
202 190 22 LEU HD1 H 0.71 0.02 1
203 190 22 LEU HD2 H 0.66 0.02 1
204 190 22 LEU HG H 1.70 0.02 1
205 190 22 LEU C C 170.88 0.3 1
206 190 22 LEU CA C 50.44 0.3 1
207 190 22 LEU CB C 42.94 0.3 1
208 190 22 LEU CD1 C 22.16 0.3 1
209 190 22 LEU CD2 C 24.44 0.3 1
210 190 22 LEU CG C 23.29 0.3 1
211 190 22 LEU N N 122.97 0.3 1
212 191 23 ALA H H 7.78 0.02 1
213 191 23 ALA HA H 4.30 0.02 1
214 191 23 ALA HB H 1.34 0.02 1
215 191 23 ALA C C 174.83 0.3 1
216 191 23 ALA CA C 49.65 0.3 1
217 191 23 ALA CB C 16.33 0.3 1
218 191 23 ALA N N 124.71 0.3 1
219 192 24 LEU H H 8.54 0.02 1
220 192 24 LEU HA H 4.93 0.02 1
221 192 24 LEU HB2 H 1.89 0.02 2
222 192 24 LEU HB3 H 1.13 0.02 2
223 192 24 LEU HD1 H 0.56 0.02 1
224 192 24 LEU HD2 H -0.10 0.02 1
225 192 24 LEU HG H 1.71 0.02 1
226 192 24 LEU C C 175.04 0.3 1
227 192 24 LEU CA C 50.00 0.3 1
228 192 24 LEU CB C 42.37 0.3 1
229 192 24 LEU CD1 C 23.35 0.3 1
230 192 24 LEU CD2 C 18.46 0.3 1
231 192 24 LEU CG C 23.94 0.3 1
232 192 24 LEU N N 117.07 0.3 1
233 193 25 ARG H H 8.23 0.02 1
234 193 25 ARG HA H 4.84 0.02 1
235 193 25 ARG HB2 H 1.70 0.02 2
236 193 25 ARG HB3 H 1.57 0.02 2
237 193 25 ARG HG2 H 1.51 0.02 2
238 193 25 ARG HG3 H 1.56 0.02 2
239 193 25 ARG C C 171.47 0.3 1
240 193 25 ARG CA C 51.00 0.3 1
241 193 25 ARG CB C 29.93 0.3 1
242 193 25 ARG CD C 40.57 0.3 1
243 193 25 ARG CG C 24.67 0.3 1
244 193 25 ARG N N 123.48 0.3 1
245 193 25 ARG NH1 N 85.20 0.3 1
246 194 26 CYS H H 8.85 0.02 1
247 194 26 CYS HA H 3.26 0.02 1
248 194 26 CYS C C 172.08 0.3 1
249 194 26 CYS CA C 58.80 0.3 1
250 194 26 CYS CB C 24.00 0.3 1
251 194 26 CYS N N 122.99 0.3 1
252 195 27 ASP H H 8.89 0.02 1
253 195 27 ASP HA H 4.14 0.02 1
254 195 27 ASP HB2 H 3.14 0.02 2
255 195 27 ASP HB3 H 2.71 0.02 2
256 195 27 ASP C C 172.46 0.3 1
257 195 27 ASP CA C 55.06 0.3 1
258 195 27 ASP CB C 37.07 0.3 1
259 195 27 ASP N N 120.59 0.3 1
260 196 28 GLU H H 8.28 0.02 1
261 196 28 GLU HA H 4.18 0.02 1
262 196 28 GLU C C 170.88 0.3 1
263 196 28 GLU CA C 54.05 0.3 1
264 196 28 GLU CB C 27.26 0.3 1
265 196 28 GLU CG C 34.46 0.3 1
266 196 28 GLU N N 122.55 0.3 1
267 197 29 GLU H H 7.75 0.02 1
268 197 29 GLU HA H 5.05 0.02 1
269 197 29 GLU HG2 H 2.07 0.02 2
270 197 29 GLU HG3 H 1.85 0.02 2
271 197 29 GLU C C 172.34 0.3 1
272 197 29 GLU CA C 51.66 0.3 1
273 197 29 GLU CB C 29.81 0.3 1
274 197 29 GLU CG C 33.95 0.3 1
275 197 29 GLU N N 119.29 0.3 1
276 198 30 TYR H H 9.10 0.02 1
277 198 30 TYR HA H 4.40 0.02 1
278 198 30 TYR HB2 H 2.68 0.02 2
279 198 30 TYR HB3 H 2.28 0.02 2
280 198 30 TYR C C 171.55 0.3 1
281 198 30 TYR CA C 53.85 0.3 1
282 198 30 TYR CB C 39.43 0.3 1
283 198 30 TYR N N 119.14 0.3 1
284 199 31 TYR H H 9.21 0.02 1
285 199 31 TYR HA H 4.82 0.02 1
286 199 31 TYR HB2 H 2.89 0.02 2
287 199 31 TYR HB3 H 2.70 0.02 2
288 199 31 TYR C C 173.49 0.3 1
289 199 31 TYR CA C 54.93 0.3 1
290 199 31 TYR CB C 36.36 0.3 1
291 199 31 TYR N N 119.55 0.3 1
292 200 32 LEU H H 8.78 0.02 1
293 200 32 LEU HA H 4.32 0.02 1
294 200 32 LEU HB2 H 1.75 0.02 2
295 200 32 LEU HB3 H 1.01 0.02 2
296 200 32 LEU HD1 H 0.17 0.02 1
297 200 32 LEU HD2 H 0.38 0.02 1
298 200 32 LEU HG H 0.99 0.02 1
299 200 32 LEU C C 172.58 0.3 1
300 200 32 LEU CA C 52.21 0.3 1
301 200 32 LEU CB C 40.01 0.3 1
302 200 32 LEU CD1 C 22.38 0.3 1
303 200 32 LEU CD2 C 21.37 0.3 1
304 200 32 LEU CG C 24.33 0.3 1
305 200 32 LEU N N 124.64 0.3 1
306 201 33 LEU H H 8.78 0.02 1
307 201 33 LEU HA H 4.38 0.02 1
308 201 33 LEU HB2 H 1.33 0.02 2
309 201 33 LEU HB3 H 1.16 0.02 2
310 201 33 LEU HD1 H 0.62 0.02 1
311 201 33 LEU HD2 H 0.59 0.02 1
312 201 33 LEU HG H 1.39 0.02 1
313 201 33 LEU C C 174.86 0.3 1
314 201 33 LEU CA C 52.88 0.3 1
315 201 33 LEU CB C 39.77 0.3 1
316 201 33 LEU CD1 C 23.32 0.3 1
317 201 33 LEU CD2 C 19.27 0.3 1
318 201 33 LEU CG C 24.45 0.3 1
319 201 33 LEU N N 127.46 0.3 1
320 202 34 ASP H H 7.42 0.02 1
321 202 34 ASP HA H 4.67 0.02 1
322 202 34 ASP C C 172.40 0.3 1
323 202 34 ASP CA C 52.10 0.3 1
324 202 34 ASP CB C 40.81 0.3 1
325 202 34 ASP N N 114.90 0.3 1
326 203 35 SER H H 9.02 0.02 1
327 203 35 SER HA H 4.26 0.02 1
328 203 35 SER HB2 H 3.19 0.02 2
329 203 35 SER HB3 H 2.15 0.02 2
330 203 35 SER C C 171.38 0.3 1
331 203 35 SER CA C 54.28 0.3 1
332 203 35 SER CB C 59.71 0.3 1
333 203 35 SER N N 123.91 0.3 1
334 204 36 SER H H 8.53 0.02 1
335 204 36 SER HA H 3.98 0.02 1
336 204 36 SER HB2 H 3.88 0.02 2
337 204 36 SER HB3 H 3.85 0.02 2
338 204 36 SER C C 172.84 0.3 1
339 204 36 SER CA C 59.36 0.3 1
340 204 36 SER CB C 60.71 0.3 1
341 204 36 SER N N 118.78 0.3 1
342 205 37 GLU H H 8.82 0.02 1
343 205 37 GLU HA H 4.56 0.02 1
344 205 37 GLU HG2 H 2.38 0.02 2
345 205 37 GLU HG3 H 2.27 0.02 2
346 205 37 GLU C C 173.90 0.3 1
347 205 37 GLU CA C 52.94 0.3 1
348 205 37 GLU CB C 27.15 0.3 1
349 205 37 GLU CG C 34.09 0.3 1
350 205 37 GLU N N 122.89 0.3 1
351 206 38 ILE H H 8.15 0.02 1
352 206 38 ILE HA H 3.76 0.02 1
353 206 38 ILE HB H 1.51 0.02 1
354 206 38 ILE HD1 H 0.73 0.02 1
355 206 38 ILE HG12 H 1.34 0.02 2
356 206 38 ILE HG13 H 1.02 0.02 2
357 206 38 ILE HG2 H 0.22 0.02 1
358 206 38 ILE C C 176.06 0.3 1
359 206 38 ILE CA C 62.05 0.3 1
360 206 38 ILE CB C 35.42 0.3 1
361 206 38 ILE CD1 C 9.91 0.3 1
362 206 38 ILE CG1 C 25.11 0.3 1
363 206 38 ILE CG2 C 13.77 0.3 1
364 206 38 ILE N N 116.81 0.3 1
365 207 39 HIS H H 8.44 0.02 1
366 207 39 HIS HA H 4.15 0.02 1
367 207 39 HIS HB2 H 2.94 0.02 2
368 207 39 HIS HB3 H 2.78 0.02 2
369 207 39 HIS HD1 H 6.62 0.02 1
370 207 39 HIS HD2 H 6.77 0.02 1
371 207 39 HIS HE1 H 7.57 0.02 1
372 207 39 HIS C C 173.02 0.3 1
373 207 39 HIS CA C 55.69 0.3 1
374 207 39 HIS CB C 29.14 0.3 1
375 207 39 HIS CD2 C 117.92 0.3 1
376 207 39 HIS CE1 C 135.93 0.3 1
377 207 39 HIS N N 116.60 0.3 1
378 208 40 TRP H H 7.10 0.02 1
379 208 40 TRP HA H 4.81 0.02 1
380 208 40 TRP HB2 H 2.86 0.02 2
381 208 40 TRP HB3 H 2.68 0.02 2
382 208 40 TRP HD1 H 7.03 0.02 1
383 208 40 TRP HE1 H 10.27 0.02 1
384 208 40 TRP HE3 H 6.90 0.02 1
385 208 40 TRP HH2 H 7.08 0.02 1
386 208 40 TRP HZ2 H 7.27 0.02 1
387 208 40 TRP HZ3 H 6.48 0.02 1
388 208 40 TRP C C 171.20 0.3 1
389 208 40 TRP CA C 53.66 0.3 1
390 208 40 TRP CB C 29.83 0.3 1
391 208 40 TRP CD1 C 124.72 0.3 1
392 208 40 TRP CE3 C 115.99 0.3 1
393 208 40 TRP CH2 C 122.36 0.3 1
394 208 40 TRP CZ2 C 111.96 0.3 1
395 208 40 TRP CZ3 C 118.22 0.3 1
396 208 40 TRP N N 119.39 0.3 1
397 208 40 TRP NE1 N 128.69 0.3 1
398 209 41 TRP H H 9.27 0.02 1
399 209 41 TRP HA H 5.39 0.02 1
400 209 41 TRP HB2 H 2.86 0.02 2
401 209 41 TRP HB3 H 2.67 0.02 2
402 209 41 TRP HD1 H 7.19 0.02 1
403 209 41 TRP HE1 H 9.65 0.02 1
404 209 41 TRP HE3 H 7.00 0.02 1
405 209 41 TRP HH2 H 7.08 0.02 1
406 209 41 TRP HZ2 H 7.43 0.02 1
407 209 41 TRP HZ3 H 6.60 0.02 1
408 209 41 TRP C C 172.02 0.3 1
409 209 41 TRP CA C 50.60 0.3 1
410 209 41 TRP CB C 29.62 0.3 1
411 209 41 TRP CD1 C 121.21 0.3 1
412 209 41 TRP CE3 C 117.63 0.3 1
413 209 41 TRP CH2 C 122.02 0.3 1
414 209 41 TRP CZ2 C 111.84 0.3 1
415 209 41 TRP CZ3 C 118.21 0.3 1
416 209 41 TRP N N 123.79 0.3 1
417 209 41 TRP NE1 N 128.46 0.3 1
418 210 42 ARG H H 8.80 0.02 1
419 210 42 ARG HA H 4.42 0.02 1
420 210 42 ARG HB2 H 1.62 0.02 2
421 210 42 ARG HB3 H 1.22 0.02 2
422 210 42 ARG HG2 H 1.00 0.02 2
423 210 42 ARG HG3 H 0.74 0.02 2
424 210 42 ARG C C 172.58 0.3 1
425 210 42 ARG CA C 53.18 0.3 1
426 210 42 ARG CB C 29.28 0.3 1
427 210 42 ARG CD C 40.33 0.3 1
428 210 42 ARG CG C 25.80 0.3 1
429 210 42 ARG N N 123.29 0.3 1
430 210 42 ARG NH1 N 83.17 0.3 1
431 211 43 VAL H H 8.89 0.02 1
432 211 43 VAL HA H 5.36 0.02 1
433 211 43 VAL HB H 2.01 0.02 1
434 211 43 VAL HG1 H 0.75 0.02 1
435 211 43 VAL HG2 H 0.56 0.02 1
436 211 43 VAL C C 170.44 0.3 1
437 211 43 VAL CA C 56.19 0.3 1
438 211 43 VAL CB C 34.09 0.3 1
439 211 43 VAL CG1 C 20.18 0.3 1
440 211 43 VAL CG2 C 16.32 0.3 1
441 211 43 VAL N N 121.46 0.3 1
442 212 44 GLN H H 8.91 0.02 1
443 212 44 GLN HA H 5.62 0.02 1
444 212 44 GLN HB2 H 2.11 0.02 2
445 212 44 GLN HB3 H 1.88 0.02 2
446 212 44 GLN HE21 H 7.58 0.02 1
447 212 44 GLN HE22 H 6.59 0.02 1
448 212 44 GLN HG2 H 2.76 0.02 2
449 212 44 GLN HG3 H 2.04 0.02 2
450 212 44 GLN C C 172.90 0.3 1
451 212 44 GLN CA C 50.83 0.3 1
452 212 44 GLN CB C 32.45 0.3 1
453 212 44 GLN CG C 31.60 0.3 1
454 212 44 GLN N N 119.22 0.3 1
455 212 44 GLN NE2 N 111.64 0.3 1
456 213 45 ASP H H 9.17 0.02 1
457 213 45 ASP HA H 4.97 0.02 1
458 213 45 ASP HB2 H 3.52 0.02 2
459 213 45 ASP HB3 H 2.88 0.02 2
460 213 45 ASP C C 175.51 0.3 1
461 213 45 ASP CA C 49.92 0.3 1
462 213 45 ASP CB C 40.39 0.3 1
463 213 45 ASP N N 125.57 0.3 1
464 214 46 LYS H H 8.86 0.02 1
465 214 46 LYS HA H 4.10 0.02 1
466 214 46 LYS HB2 H 1.89 0.02 2
467 214 46 LYS HB3 H 1.71 0.02 2
468 214 46 LYS C C 174.13 0.3 1
469 214 46 LYS CA C 55.74 0.3 1
470 214 46 LYS CB C 28.87 0.3 1
471 214 46 LYS CD C 26.47 0.3 1
472 214 46 LYS CE C 39.26 0.3 1
473 214 46 LYS CG C 22.39 0.3 1
474 214 46 LYS N N 117.28 0.3 1
475 215 47 ASN H H 8.24 0.02 1
476 215 47 ASN HA H 4.80 0.02 1
477 215 47 ASN HB2 H 2.76 0.02 2
478 215 47 ASN HB3 H 2.55 0.02 2
479 215 47 ASN HD21 H 7.73 0.02 1
480 215 47 ASN HD22 H 6.90 0.02 1
481 215 47 ASN C C 172.46 0.3 1
482 215 47 ASN CA C 50.40 0.3 1
483 215 47 ASN CB C 37.10 0.3 1
484 215 47 ASN N N 117.03 0.3 1
485 215 47 ASN ND2 N 114.46 0.3 1
486 216 48 GLY H H 7.96 0.02 1
487 216 48 GLY HA2 H 4.10 0.02 2
488 216 48 GLY HA3 H 3.41 0.02 2
489 216 48 GLY C C 171.67 0.3 1
490 216 48 GLY CA C 42.75 0.3 1
491 216 48 GLY N N 107.55 0.3 1
492 217 49 HIS H H 8.49 0.02 1
493 217 49 HIS HA H 4.59 0.02 1
494 217 49 HIS HB2 H 3.21 0.02 2
495 217 49 HIS HB3 H 3.07 0.02 2
496 217 49 HIS HD1 H 7.69 0.02 1
497 217 49 HIS HD2 H 7.16 0.02 1
498 217 49 HIS HE1 H 8.06 0.02 1
499 217 49 HIS C C 171.14 0.3 1
500 217 49 HIS CA C 53.48 0.3 1
501 217 49 HIS CB C 26.84 0.3 1
502 217 49 HIS CD2 C 117.56 0.3 1
503 217 49 HIS CE1 C 134.25 0.3 1
504 217 49 HIS N N 123.11 0.3 1
505 218 50 GLU H H 8.60 0.02 1
506 218 50 GLU HA H 5.68 0.02 1
507 218 50 GLU HB2 H 1.85 0.02 2
508 218 50 GLU HB3 H 1.72 0.02 2
509 218 50 GLU C C 173.37 0.3 1
510 218 50 GLU CA C 51.36 0.3 1
511 218 50 GLU CB C 32.05 0.3 1
512 218 50 GLU CG C 33.54 0.3 1
513 218 50 GLU N N 120.32 0.3 1
514 219 51 GLY H H 8.50 0.02 1
515 219 51 GLY HA2 H 3.81 0.02 2
516 219 51 GLY HA3 H 3.65 0.02 2
517 219 51 GLY C C 167.98 0.3 1
518 219 51 GLY CA C 42.69 0.3 1
519 219 51 GLY N N 106.29 0.3 1
520 220 52 TYR H H 8.82 0.02 1
521 220 52 TYR HA H 5.22 0.02 1
522 220 52 TYR HB2 H 2.85 0.02 2
523 220 52 TYR HB3 H 2.35 0.02 2
524 220 52 TYR C C 172.61 0.3 1
525 220 52 TYR CA C 56.52 0.3 1
526 220 52 TYR CB C 38.57 0.3 1
527 220 52 TYR N N 118.14 0.3 1
528 221 53 ALA H H 9.36 0.02 1
529 221 53 ALA HA H 4.75 0.02 1
530 221 53 ALA HB H 1.08 0.02 1
531 221 53 ALA CA C 47.01 0.3 1
532 221 53 ALA CB C 18.81 0.3 1
533 221 53 ALA N N 122.38 0.3 1
534 222 54 PRO HA H 3.36 0.02 1
535 222 54 PRO HB2 H 1.06 0.02 2
536 222 54 PRO HB3 H 1.03 0.02 2
537 222 54 PRO HD2 H 2.25 0.02 2
538 222 54 PRO HD3 H 1.99 0.02 2
539 222 54 PRO HG2 H 0.21 0.02 2
540 222 54 PRO HG3 H 0.18 0.02 2
541 222 54 PRO C C 175.57 0.3 1
542 222 54 PRO CA C 58.95 0.3 1
543 222 54 PRO CB C 28.14 0.3 1
544 222 54 PRO CD C 46.72 0.3 1
545 222 54 PRO CG C 24.39 0.3 1
546 223 55 SER H H 7.52 0.02 1
547 223 55 SER HA H 2.61 0.02 1
548 223 55 SER HB2 H 1.76 0.02 2
549 223 55 SER HB3 H 1.58 0.02 2
550 223 55 SER C C 173.66 0.3 1
551 223 55 SER CA C 57.51 0.3 1
552 223 55 SER CB C 57.45 0.3 1
553 223 55 SER N N 121.83 0.3 1
554 224 56 SER H H 8.11 0.02 1
555 224 56 SER HA H 3.99 0.02 1
556 224 56 SER HB2 H 3.73 0.02 2
557 224 56 SER HB3 H 3.80 0.02 2
558 224 56 SER C C 172.67 0.3 1
559 224 56 SER CA C 57.61 0.3 1
560 224 56 SER CB C 60.27 0.3 1
561 224 56 SER N N 115.29 0.3 1
562 225 57 TYR H H 7.40 0.02 1
563 225 57 TYR HA H 4.44 0.02 1
564 225 57 TYR HB2 H 3.10 0.02 2
565 225 57 TYR HB3 H 2.80 0.02 2
566 225 57 TYR C C 171.35 0.3 1
567 225 57 TYR CA C 55.16 0.3 1
568 225 57 TYR CB C 35.60 0.3 1
569 225 57 TYR N N 121.55 0.3 1
570 226 58 LEU H H 7.33 0.02 1
571 226 58 LEU HA H 5.24 0.02 1
572 226 58 LEU HB2 H 1.63 0.02 2
573 226 58 LEU HB3 H 1.06 0.02 2
574 226 58 LEU HD1 H 0.62 0.02 1
575 226 58 LEU HD2 H 0.56 0.02 1
576 226 58 LEU HG H 1.28 0.02 1
577 226 58 LEU C C 172.26 0.3 1
578 226 58 LEU CA C 51.25 0.3 1
579 226 58 LEU CB C 44.76 0.3 1
580 226 58 LEU CD1 C 25.09 0.3 1
581 226 58 LEU CD2 C 20.55 0.3 1
582 226 58 LEU CG C 23.34 0.3 1
583 226 58 LEU N N 120.81 0.3 1
584 227 59 VAL H H 8.50 0.02 1
585 227 59 VAL HA H 4.59 0.02 1
586 227 59 VAL HB H 1.94 0.02 1
587 227 59 VAL HG1 H 0.93 0.02 1
588 227 59 VAL HG2 H 0.80 0.02 1
589 227 59 VAL C C 171.70 0.3 1
590 227 59 VAL CA C 56.85 0.3 1
591 227 59 VAL CB C 33.19 0.3 1
592 227 59 VAL CG1 C 18.10 0.3 1
593 227 59 VAL CG2 C 18.26 0.3 1
594 227 59 VAL N N 115.55 0.3 1
595 228 60 GLU H H 8.91 0.02 1
596 228 60 GLU HA H 4.30 0.02 1
597 228 60 GLU HG2 H 2.19 0.02 2
598 228 60 GLU HG3 H 2.08 0.02 2
599 228 60 GLU C C 173.57 0.3 1
600 228 60 GLU CA C 55.28 0.3 1
601 228 60 GLU CB C 27.61 0.3 1
602 228 60 GLU CG C 34.37 0.3 1
603 228 60 GLU N N 124.94 0.3 1
604 229 61 LYS H H 8.31 0.02 1
605 229 61 LYS HA H 4.07 0.02 1
606 229 61 LYS HB2 H 1.67 0.02 2
607 229 61 LYS HB3 H 1.26 0.02 2
608 229 61 LYS HD2 H 1.45 0.02 2
609 229 61 LYS HD3 H 1.42 0.02 2
610 229 61 LYS HE2 H 2.80 0.02 2
611 229 61 LYS HE3 H 2.76 0.02 2
612 229 61 LYS C C 173.40 0.3 1
613 229 61 LYS CA C 54.22 0.3 1
614 229 61 LYS CB C 31.39 0.3 1
615 229 61 LYS CD C 27.44 0.3 1
616 229 61 LYS CE C 39.58 0.3 1
617 229 61 LYS CG C 22.68 0.3 1
618 229 61 LYS N N 125.78 0.3 1
619 230 62 SER H H 8.55 0.02 1
620 230 62 SER HA H 4.67 0.02 1
621 230 62 SER HB2 H 3.79 0.02 2
622 230 62 SER HB3 H 3.72 0.02 2
623 230 62 SER CA C 53.68 0.3 1
624 230 62 SER CB C 60.67 0.3 1
625 230 62 SER N N 121.05 0.3 1
626 231 63 PRO HA H 4.35 0.02 1
627 231 63 PRO HB2 H 2.14 0.02 2
628 231 63 PRO HB3 H 1.89 0.02 2
629 231 63 PRO HD2 H 3.63 0.02 2
630 231 63 PRO HD3 H 3.59 0.02 2
631 231 63 PRO C C 173.19 0.3 1
632 231 63 PRO CA C 60.82 0.3 1
633 231 63 PRO CB C 29.42 0.3 1
634 231 63 PRO CD C 48.10 0.3 1
635 231 63 PRO CG C 24.53 0.3 1
stop_
save_